Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31238.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31239. 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 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------- L_arabitol_3814 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2652 -0.374 0.0736 C 1.2886 -0.4419 0.1224 C -0.8445 1.0695 0.0574 O -0.7554 -1.0948 -1.0585 C 1.8482 -1.8848 0.1197 O 1.7633 0.2376 1.2854 C -2.3911 1.1146 0.0943 O -0.3697 1.769 -1.0934 O 3.2713 -1.8861 0.1163 O -2.8671 2.4553 0.1213 H -0.65 -0.8889 0.9587 H 1.6943 0.0797 -0.7487 H -0.4799 1.6071 0.937 H -0.4152 -0.6153 -1.8431 H 1.5018 -2.4302 1. H 1.519 -2.4228 -0.7714 H 2.7407 0.2453 1.2095 H -2.7644 0.6056 0.9852 H -2.8116 0.6239 -0.7857 H -0.6904 2.6899 -0.9971 H 3.5215 -2.8338 0.102 H -3.8441 2.375 0.1151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.556 estimate D2E/DX2 ! ! R2 R(1,3) 1.5555 estimate D2E/DX2 ! ! R3 R(1,4) 1.4288 estimate D2E/DX2 ! ! R4 R(1,11) 1.0939 estimate D2E/DX2 ! ! R5 R(2,5) 1.5476 estimate D2E/DX2 ! ! R6 R(2,6) 1.4282 estimate D2E/DX2 ! ! R7 R(2,12) 1.0934 estimate D2E/DX2 ! ! R8 R(3,7) 1.5477 estimate D2E/DX2 ! ! R9 R(3,8) 1.428 estimate D2E/DX2 ! ! R10 R(3,13) 1.0935 estimate D2E/DX2 ! ! R11 R(4,14) 0.9804 estimate D2E/DX2 ! ! R12 R(5,9) 1.4231 estimate D2E/DX2 ! ! R13 R(5,15) 1.092 estimate D2E/DX2 ! ! R14 R(5,16) 1.0917 estimate D2E/DX2 ! ! R15 R(6,17) 0.9804 estimate D2E/DX2 ! ! R16 R(7,10) 1.4229 estimate D2E/DX2 ! ! R17 R(7,18) 1.0919 estimate D2E/DX2 ! ! R18 R(7,19) 1.0918 estimate D2E/DX2 ! ! R19 R(8,20) 0.9799 estimate D2E/DX2 ! ! R20 R(9,21) 0.9803 estimate D2E/DX2 ! ! R21 R(10,22) 0.9803 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.375 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2076 estimate D2E/DX2 ! ! A3 A(2,1,11) 107.7791 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3982 estimate D2E/DX2 ! ! A5 A(3,1,11) 108.3147 estimate D2E/DX2 ! ! A6 A(4,1,11) 106.4368 estimate D2E/DX2 ! ! A7 A(1,2,5) 113.6842 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.675 estimate D2E/DX2 ! ! A9 A(1,2,12) 108.9482 estimate D2E/DX2 ! ! A10 A(5,2,6) 108.9552 estimate D2E/DX2 ! ! A11 A(5,2,12) 108.012 estimate D2E/DX2 ! ! A12 A(6,2,12) 107.3662 estimate D2E/DX2 ! ! A13 A(1,3,7) 113.5127 estimate D2E/DX2 ! ! A14 A(1,3,8) 109.8253 estimate D2E/DX2 ! ! A15 A(1,3,13) 108.8867 estimate D2E/DX2 ! ! A16 A(7,3,8) 109.7067 estimate D2E/DX2 ! ! A17 A(7,3,13) 107.4394 estimate D2E/DX2 ! ! A18 A(8,3,13) 107.2522 estimate D2E/DX2 ! ! A19 A(1,4,14) 105.5634 estimate D2E/DX2 ! ! A20 A(2,5,9) 111.2503 estimate D2E/DX2 ! ! A21 A(2,5,15) 110.4604 estimate D2E/DX2 ! ! A22 A(2,5,16) 110.6 estimate D2E/DX2 ! ! A23 A(9,5,15) 108.5841 estimate D2E/DX2 ! ! A24 A(9,5,16) 107.4059 estimate D2E/DX2 ! ! A25 A(15,5,16) 108.4345 estimate D2E/DX2 ! ! A26 A(2,6,17) 105.7875 estimate D2E/DX2 ! ! A27 A(3,7,10) 111.2346 estimate D2E/DX2 ! ! A28 A(3,7,18) 110.3359 estimate D2E/DX2 ! ! A29 A(3,7,19) 110.644 estimate D2E/DX2 ! ! A30 A(10,7,18) 108.022 estimate D2E/DX2 ! ! A31 A(10,7,19) 108.0546 estimate D2E/DX2 ! ! A32 A(18,7,19) 108.4495 estimate D2E/DX2 ! ! A33 A(3,8,20) 105.804 estimate D2E/DX2 ! ! A34 A(5,9,21) 104.8418 estimate D2E/DX2 ! ! A35 A(7,10,22) 104.8381 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.2613 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 58.494 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -58.7576 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -55.5283 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -177.7729 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 64.9754 estimate D2E/DX2 ! ! D7 D(11,1,2,5) 60.236 estimate D2E/DX2 ! ! D8 D(11,1,2,6) -62.0087 estimate D2E/DX2 ! ! D9 D(11,1,2,12) -179.2604 estimate D2E/DX2 ! ! D10 D(2,1,3,7) -176.5476 estimate D2E/DX2 ! ! D11 D(2,1,3,8) 60.2388 estimate D2E/DX2 ! ! D12 D(2,1,3,13) -56.9254 estimate D2E/DX2 ! ! D13 D(4,1,3,7) 59.2865 estimate D2E/DX2 ! ! D14 D(4,1,3,8) -63.9271 estimate D2E/DX2 ! ! D15 D(4,1,3,13) 178.9086 estimate D2E/DX2 ! ! D16 D(11,1,3,7) -56.3428 estimate D2E/DX2 ! ! D17 D(11,1,3,8) -179.5564 estimate D2E/DX2 ! ! D18 D(11,1,3,13) 63.2793 estimate D2E/DX2 ! ! D19 D(2,1,4,14) -64.252 estimate D2E/DX2 ! ! D20 D(3,1,4,14) 62.3214 estimate D2E/DX2 ! ! D21 D(11,1,4,14) 179.1436 estimate D2E/DX2 ! ! D22 D(1,2,5,9) 177.8856 estimate D2E/DX2 ! ! D23 D(1,2,5,15) -61.4464 estimate D2E/DX2 ! ! D24 D(1,2,5,16) 58.6069 estimate D2E/DX2 ! ! D25 D(6,2,5,9) -59.4729 estimate D2E/DX2 ! ! D26 D(6,2,5,15) 61.1951 estimate D2E/DX2 ! ! D27 D(6,2,5,16) -178.7516 estimate D2E/DX2 ! ! D28 D(12,2,5,9) 56.8564 estimate D2E/DX2 ! ! D29 D(12,2,5,15) 177.5243 estimate D2E/DX2 ! ! D30 D(12,2,5,16) -62.4224 estimate D2E/DX2 ! ! D31 D(1,2,6,17) -174.0127 estimate D2E/DX2 ! ! D32 D(5,2,6,17) 60.9671 estimate D2E/DX2 ! ! D33 D(12,2,6,17) -55.7746 estimate D2E/DX2 ! ! D34 D(1,3,7,10) 178.1187 estimate D2E/DX2 ! ! D35 D(1,3,7,18) 58.2513 estimate D2E/DX2 ! ! D36 D(1,3,7,19) -61.7683 estimate D2E/DX2 ! ! D37 D(8,3,7,10) -58.6027 estimate D2E/DX2 ! ! D38 D(8,3,7,18) -178.4701 estimate D2E/DX2 ! ! D39 D(8,3,7,19) 61.5102 estimate D2E/DX2 ! ! D40 D(13,3,7,10) 57.6752 estimate D2E/DX2 ! ! D41 D(13,3,7,18) -62.1922 estimate D2E/DX2 ! ! D42 D(13,3,7,19) 177.7882 estimate D2E/DX2 ! ! D43 D(1,3,8,20) -174.2633 estimate D2E/DX2 ! ! D44 D(7,3,8,20) 60.314 estimate D2E/DX2 ! ! D45 D(13,3,8,20) -56.082 estimate D2E/DX2 ! ! D46 D(2,5,9,21) -179.2256 estimate D2E/DX2 ! ! D47 D(15,5,9,21) 59.0086 estimate D2E/DX2 ! ! D48 D(16,5,9,21) -58.0583 estimate D2E/DX2 ! ! D49 D(3,7,10,22) 178.2936 estimate D2E/DX2 ! ! D50 D(18,7,10,22) -60.4752 estimate D2E/DX2 ! ! D51 D(19,7,10,22) 56.6596 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556048 0.000000 3 C 1.555488 2.615085 0.000000 4 O 1.428810 2.449232 2.436671 0.000000 5 C 2.598288 1.547617 3.997800 2.964960 0.000000 6 O 2.440763 1.428156 3.000110 3.689581 2.422942 7 C 2.595344 3.995457 1.547697 2.980924 5.193141 8 O 2.442388 3.019306 1.427962 2.889867 4.443078 9 O 3.846440 2.452927 5.067430 4.268562 1.423105 10 O 3.844099 5.065927 2.452638 4.295860 6.408629 11 H 1.093890 2.158096 2.164602 2.030419 2.817222 12 H 2.172938 1.093377 2.841656 2.734311 2.153384 13 H 2.171707 2.826582 1.093455 3.370191 4.275675 14 H 1.937644 2.606951 2.575801 0.980435 3.253797 15 H 2.865042 2.183798 4.317582 3.334017 1.091963 16 H 2.845167 2.185390 4.297581 2.649322 1.091731 17 H 3.272497 1.939749 3.854906 4.377489 2.553732 18 H 2.834895 4.274165 2.182208 3.332289 5.312933 19 H 2.866767 4.332691 2.186060 2.693754 5.369084 20 H 3.273328 3.870128 1.939436 3.785756 5.349730 21 H 4.515586 3.272223 5.856594 4.760541 1.923759 22 H 4.513009 5.854877 3.271889 4.791338 7.109725 6 7 8 9 10 6 O 0.000000 7 C 4.409863 0.000000 8 O 3.543101 2.434118 0.000000 9 O 2.854989 6.408390 5.299058 0.000000 10 O 5.264402 1.422948 2.860684 7.518493 0.000000 11 H 2.683235 2.791528 3.369587 4.132873 4.098835 12 H 2.041386 4.297925 2.689358 2.664493 5.216009 13 H 2.651200 2.146016 2.039823 5.191098 2.661491 14 H 3.906509 3.263473 2.499801 4.363996 4.393093 15 H 2.695736 5.342337 5.051546 2.051366 6.612678 16 H 3.371622 5.343362 4.608911 2.036324 6.620472 17 H 0.980373 5.323037 4.159279 2.453465 6.125006 18 H 4.552539 1.091850 3.377672 6.587354 2.044079 19 H 5.036705 1.091791 2.714555 6.641941 2.044445 20 H 4.152617 2.562246 0.979887 6.154226 2.458430 21 H 3.731649 7.109765 6.144606 0.980275 8.293923 22 H 6.114002 1.923603 3.728158 8.293726 0.980314 11 12 13 14 15 11 H 0.000000 12 H 3.057637 0.000000 13 H 2.501883 3.146694 0.000000 14 H 2.824902 2.476030 3.559804 0.000000 15 H 2.647179 3.065062 4.497877 3.879687 0.000000 16 H 3.170277 2.508735 4.811894 2.855998 1.771499 17 H 3.584154 2.226415 3.507281 4.474227 2.955852 18 H 2.589386 4.812794 2.494848 3.874096 5.236102 19 H 3.162912 4.538795 3.061242 2.897662 5.578680 20 H 4.078553 3.544240 2.226546 3.422835 5.916889 21 H 4.681665 3.542715 6.035729 4.919630 2.246883 22 H 4.644026 6.057097 3.547257 4.953160 7.242351 16 17 18 19 20 16 H 0.000000 17 H 3.540519 0.000000 18 H 5.532121 5.521436 0.000000 19 H 5.294968 5.912038 1.771623 0.000000 20 H 5.574234 4.755796 3.546166 2.968591 0.000000 21 H 2.223006 3.364084 7.219560 7.269928 7.032737 22 H 7.250352 7.006634 2.248022 2.223477 3.358865 21 22 21 H 0.000000 22 H 9.021299 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006198 0.459766 -0.358393 2 6 0 1.314930 -0.260207 0.077667 3 6 0 -1.297374 -0.321240 -0.026320 4 8 0 -0.058900 1.762008 0.225925 5 6 0 2.600764 0.538737 -0.243955 6 8 0 1.393344 -1.539026 -0.553286 7 6 0 -2.581048 0.371732 -0.543369 8 8 0 -1.394405 -0.524274 1.383800 9 8 0 3.760975 -0.143021 0.219018 10 8 0 -3.738244 -0.403307 -0.251834 11 1 0 0.051549 0.608283 -1.441204 12 1 0 1.283749 -0.430326 1.157279 13 1 0 -1.247147 -1.308625 -0.493430 14 1 0 -0.113108 1.613738 1.193567 15 1 0 2.694611 0.693600 -1.320798 16 1 0 2.578799 1.514815 0.244578 17 1 0 2.180032 -1.978942 -0.167633 18 1 0 -2.529309 0.507624 -1.625494 19 1 0 -2.703836 1.351512 -0.077578 20 1 0 -2.178651 -1.096291 1.517720 21 1 0 4.508998 0.444060 -0.019179 22 1 0 -4.488664 0.128789 -0.590595 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8707694 0.5933514 0.5521547 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.5547773163 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.804272068 A.U. after 12 cycles Convg = 0.8764D-08 -V/T = 2.0089 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14912 -19.14890 -19.14831 -19.14322 -19.13856 Alpha occ. eigenvalues -- -10.24334 -10.23504 -10.23428 -10.22701 -10.22607 Alpha occ. eigenvalues -- -1.03384 -1.02528 -1.01803 -1.00263 -1.00203 Alpha occ. eigenvalues -- -0.76329 -0.72864 -0.66836 -0.60031 -0.58879 Alpha occ. eigenvalues -- -0.53037 -0.51983 -0.50784 -0.49162 -0.46935 Alpha occ. eigenvalues -- -0.45208 -0.45087 -0.43487 -0.42243 -0.41085 Alpha occ. eigenvalues -- -0.38570 -0.36192 -0.34672 -0.34152 -0.33176 Alpha occ. eigenvalues -- -0.32140 -0.27753 -0.26922 -0.26714 -0.26125 Alpha occ. eigenvalues -- -0.25814 Alpha virt. eigenvalues -- 0.05613 0.05696 0.07889 0.09988 0.11194 Alpha virt. eigenvalues -- 0.12443 0.14982 0.15883 0.16954 0.17296 Alpha virt. eigenvalues -- 0.17709 0.18718 0.19556 0.20227 0.22042 Alpha virt. eigenvalues -- 0.22708 0.24188 0.25494 0.29651 0.30047 Alpha virt. eigenvalues -- 0.30555 0.52252 0.54045 0.54784 0.56090 Alpha virt. eigenvalues -- 0.58368 0.59629 0.60670 0.61837 0.63936 Alpha virt. eigenvalues -- 0.67969 0.69981 0.71812 0.74944 0.76158 Alpha virt. eigenvalues -- 0.78831 0.79877 0.81344 0.81728 0.82632 Alpha virt. eigenvalues -- 0.83867 0.85556 0.86616 0.89230 0.89928 Alpha virt. eigenvalues -- 0.91471 0.92426 0.93284 0.94154 0.95896 Alpha virt. eigenvalues -- 0.97207 0.99439 1.00702 1.01226 1.03307 Alpha virt. eigenvalues -- 1.04383 1.06289 1.10242 1.13776 1.15685 Alpha virt. eigenvalues -- 1.20240 1.22664 1.24712 1.26455 1.27232 Alpha virt. eigenvalues -- 1.31291 1.34982 1.37618 1.39917 1.47481 Alpha virt. eigenvalues -- 1.47614 1.55691 1.56682 1.60735 1.63339 Alpha virt. eigenvalues -- 1.65287 1.66898 1.71573 1.72011 1.73521 Alpha virt. eigenvalues -- 1.73866 1.75187 1.76561 1.78621 1.79684 Alpha virt. eigenvalues -- 1.84553 1.89922 1.90933 1.92412 1.93340 Alpha virt. eigenvalues -- 1.98182 2.01952 2.06812 2.08361 2.10865 Alpha virt. eigenvalues -- 2.12326 2.14493 2.16397 2.18582 2.21759 Alpha virt. eigenvalues -- 2.24819 2.27106 2.31835 2.35177 2.37637 Alpha virt. eigenvalues -- 2.39275 2.39513 2.43698 2.44774 2.46229 Alpha virt. eigenvalues -- 2.51185 2.53123 2.55914 2.57622 2.62093 Alpha virt. eigenvalues -- 2.67033 2.73956 2.83577 2.86396 2.88296 Alpha virt. eigenvalues -- 2.92678 2.95045 2.99531 3.69452 3.74313 Alpha virt. eigenvalues -- 3.79386 3.81929 3.91764 4.22145 4.30041 Alpha virt. eigenvalues -- 4.40747 4.50795 4.62673 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.104153 2 C 0.100534 3 C 0.107419 4 O -0.630389 5 C -0.035370 6 O -0.641946 7 C -0.037953 8 O -0.653985 9 O -0.638259 10 O -0.637971 11 H 0.146523 12 H 0.134124 13 H 0.148527 14 H 0.403398 15 H 0.124686 16 H 0.130838 17 H 0.408742 18 H 0.117988 19 H 0.138042 20 H 0.412855 21 H 0.399050 22 H 0.398993 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.250676 2 C 0.234658 3 C 0.255947 4 O -0.226991 5 C 0.220154 6 O -0.233204 7 C 0.218078 8 O -0.241130 9 O -0.239210 10 O -0.238979 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2049.2672 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0593 Y= 1.3216 Z= -0.4498 Tot= 1.3973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.024361899 RMS 0.006561364 Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01311 Eigenvalues --- 0.01319 0.01322 0.01386 0.01388 0.03871 Eigenvalues --- 0.04005 0.04013 0.04643 0.04679 0.04685 Eigenvalues --- 0.04889 0.04893 0.05610 0.05616 0.07456 Eigenvalues --- 0.07503 0.07590 0.11611 0.11617 0.13872 Eigenvalues --- 0.13874 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17078 0.17138 0.17365 0.19881 Eigenvalues --- 0.19996 0.20054 0.22043 0.22045 0.27143 Eigenvalues --- 0.27190 0.27848 0.27855 0.34367 0.34416 Eigenvalues --- 0.34425 0.34587 0.34600 0.34607 0.34613 Eigenvalues --- 0.41161 0.41255 0.41284 0.41996 0.42019 Eigenvalues --- 0.51300 0.51312 0.51324 0.51331 0.51407 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=8.559D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.804D-02. Angle between NR and scaled steps= 48.90 degrees. Angle between quadratic step and forces= 27.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09209931 RMS(Int)= 0.00283788 Iteration 2 RMS(Cart)= 0.00394157 RMS(Int)= 0.00072875 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00072874 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94051 -0.01498 0.00000 -0.04688 -0.04688 2.89363 R2 2.93945 -0.01751 0.00000 -0.05472 -0.05472 2.88472 R3 2.70006 -0.00081 0.00000 -0.00177 -0.00177 2.69829 R4 2.06715 0.00128 0.00000 0.00328 0.00328 2.07043 R5 2.92457 -0.01615 0.00000 -0.04945 -0.04945 2.87513 R6 2.69882 -0.00023 0.00000 -0.00049 -0.00049 2.69833 R7 2.06618 0.00554 0.00000 0.01413 0.01413 2.08031 R8 2.92472 -0.01635 0.00000 -0.05009 -0.05009 2.87464 R9 2.69846 0.00099 0.00000 0.00215 0.00215 2.70061 R10 2.06633 0.00457 0.00000 0.01165 0.01165 2.07798 R11 1.85275 -0.00700 0.00000 -0.01249 -0.01249 1.84027 R12 2.68928 0.00837 0.00000 0.01789 0.01789 2.70717 R13 2.06351 0.00614 0.00000 0.01559 0.01559 2.07910 R14 2.06307 0.00487 0.00000 0.01234 0.01234 2.07542 R15 1.85264 -0.00933 0.00000 -0.01663 -0.01663 1.83600 R16 2.68898 0.00844 0.00000 0.01803 0.01803 2.70701 R17 2.06330 0.00676 0.00000 0.01714 0.01714 2.08044 R18 2.06319 0.00444 0.00000 0.01126 0.01126 2.07445 R19 1.85172 -0.00937 0.00000 -0.01668 -0.01668 1.83504 R20 1.85245 -0.01170 0.00000 -0.02084 -0.02084 1.83162 R21 1.85252 -0.01166 0.00000 -0.02077 -0.02077 1.83175 A1 1.99622 -0.01045 0.00000 -0.04428 -0.04423 1.95199 A2 1.92349 0.00224 0.00000 0.00748 0.00766 1.93115 A3 1.88110 0.00334 0.00000 0.01255 0.01247 1.89358 A4 1.90936 0.00561 0.00000 0.02256 0.02252 1.93187 A5 1.89045 0.00201 0.00000 0.00697 0.00690 1.89734 A6 1.85767 -0.00233 0.00000 -0.00289 -0.00309 1.85459 A7 1.98416 -0.00369 0.00000 -0.02414 -0.02423 1.95993 A8 1.91419 -0.00500 0.00000 -0.03019 -0.03009 1.88410 A9 1.90150 0.00126 0.00000 0.00080 0.00100 1.90251 A10 1.90163 0.00498 0.00000 0.01796 0.01716 1.91879 A11 1.88517 -0.00002 0.00000 0.00458 0.00417 1.88934 A12 1.87389 0.00291 0.00000 0.03506 0.03488 1.90877 A13 1.98117 -0.00173 0.00000 -0.01900 -0.01936 1.96181 A14 1.91681 -0.00699 0.00000 -0.04339 -0.04351 1.87330 A15 1.90043 0.00121 0.00000 0.00470 0.00515 1.90559 A16 1.91474 0.00385 0.00000 0.00891 0.00767 1.92241 A17 1.87517 -0.00004 0.00000 0.01008 0.00979 1.88496 A18 1.87190 0.00424 0.00000 0.04389 0.04380 1.91570 A19 1.84243 0.00074 0.00000 0.00356 0.00356 1.84599 A20 1.94168 -0.02436 0.00000 -0.09129 -0.09136 1.85033 A21 1.92790 -0.00028 0.00000 -0.02041 -0.02018 1.90772 A22 1.93033 0.00065 0.00000 -0.00750 -0.00630 1.92403 A23 1.89515 0.01180 0.00000 0.04808 0.04551 1.94066 A24 1.87459 0.01417 0.00000 0.07223 0.07109 1.94567 A25 1.89254 -0.00090 0.00000 0.00436 0.00260 1.89513 A26 1.84634 -0.00020 0.00000 -0.00096 -0.00096 1.84538 A27 1.94141 -0.02405 0.00000 -0.09008 -0.09008 1.85133 A28 1.92573 0.00132 0.00000 -0.00662 -0.00576 1.91996 A29 1.93110 -0.00084 0.00000 -0.02030 -0.01968 1.91142 A30 1.88534 0.01241 0.00000 0.05886 0.05746 1.94280 A31 1.88591 0.01312 0.00000 0.05934 0.05723 1.94313 A32 1.89280 -0.00096 0.00000 0.00388 0.00215 1.89495 A33 1.84663 0.00057 0.00000 0.00272 0.00272 1.84935 A34 1.82984 0.00763 0.00000 0.03669 0.03669 1.86653 A35 1.82977 0.00779 0.00000 0.03745 0.03745 1.86722 D1 -3.12870 -0.00044 0.00000 -0.00567 -0.00550 -3.13420 D2 1.02091 -0.00059 0.00000 0.01039 0.01011 1.03103 D3 -1.02551 -0.00198 0.00000 -0.01512 -0.01517 -1.04068 D4 -0.96915 0.00099 0.00000 -0.00282 -0.00258 -0.97174 D5 -3.10272 0.00083 0.00000 0.01324 0.01303 -3.08970 D6 1.13403 -0.00056 0.00000 -0.01227 -0.01225 1.12178 D7 1.05132 0.00130 0.00000 0.00480 0.00506 1.05637 D8 -1.08226 0.00114 0.00000 0.02086 0.02067 -1.06159 D9 -3.12868 -0.00025 0.00000 -0.00465 -0.00461 -3.13329 D10 -3.08134 0.00035 0.00000 -0.00229 -0.00205 -3.08338 D11 1.05137 0.00185 0.00000 0.03250 0.03207 1.08344 D12 -0.99354 0.00002 0.00000 0.00155 0.00144 -0.99209 D13 1.03474 0.00064 0.00000 0.00255 0.00301 1.03775 D14 -1.11574 0.00214 0.00000 0.03734 0.03712 -1.07862 D15 3.12254 0.00031 0.00000 0.00639 0.00649 3.12904 D16 -0.98337 -0.00071 0.00000 -0.00994 -0.00961 -0.99298 D17 -3.13385 0.00080 0.00000 0.02485 0.02450 -3.10935 D18 1.10443 -0.00103 0.00000 -0.00610 -0.00613 1.09831 D19 -1.12141 0.00231 0.00000 -0.00792 -0.00794 -1.12935 D20 1.08771 -0.00545 0.00000 -0.04310 -0.04310 1.04462 D21 3.12665 -0.00150 0.00000 -0.02500 -0.02498 3.10166 D22 3.10469 0.00285 0.00000 0.02473 0.02448 3.12917 D23 -1.07244 0.00136 0.00000 0.01101 0.01171 -1.06073 D24 1.02288 0.00047 0.00000 -0.00168 -0.00184 1.02105 D25 -1.03800 -0.00246 0.00000 -0.01757 -0.01805 -1.05605 D26 1.06806 -0.00395 0.00000 -0.03129 -0.03082 1.03724 D27 -3.11980 -0.00484 0.00000 -0.04397 -0.04437 3.11901 D28 0.99233 0.00363 0.00000 0.03600 0.03569 1.02802 D29 3.09838 0.00215 0.00000 0.02228 0.02292 3.12130 D30 -1.08948 0.00125 0.00000 0.00960 0.00937 -1.08010 D31 -3.03710 -0.00297 0.00000 -0.03525 -0.03519 -3.07228 D32 1.06408 0.00164 0.00000 0.00312 0.00351 1.06759 D33 -0.97345 -0.00252 0.00000 -0.03068 -0.03113 -1.00458 D34 3.10876 0.00293 0.00000 0.02599 0.02585 3.13461 D35 1.01668 0.00213 0.00000 0.01512 0.01489 1.03157 D36 -1.07806 0.00301 0.00000 0.02768 0.02827 -1.04979 D37 -1.02281 -0.00451 0.00000 -0.03741 -0.03775 -1.06056 D38 -3.11489 -0.00531 0.00000 -0.04828 -0.04871 3.11959 D39 1.07356 -0.00443 0.00000 -0.03572 -0.03533 1.03822 D40 1.00662 0.00252 0.00000 0.02493 0.02476 1.03138 D41 -1.08546 0.00172 0.00000 0.01405 0.01380 -1.07166 D42 3.10299 0.00260 0.00000 0.02661 0.02718 3.13017 D43 -3.04147 -0.00303 0.00000 -0.04368 -0.04338 -3.08485 D44 1.05268 0.00135 0.00000 0.00445 0.00471 1.05738 D45 -0.97882 -0.00296 0.00000 -0.03647 -0.03703 -1.01584 D46 -3.12808 -0.00145 0.00000 -0.01708 -0.01672 3.13838 D47 1.02989 0.00656 0.00000 0.03447 0.03685 1.06674 D48 -1.01331 -0.00618 0.00000 -0.03470 -0.03743 -1.05074 D49 3.11181 -0.00130 0.00000 -0.01434 -0.01442 3.09739 D50 -1.05549 -0.00640 0.00000 -0.03966 -0.04214 -1.09763 D51 0.98890 0.00608 0.00000 0.02790 0.03046 1.01935 Item Value Threshold Converged? Maximum Force 0.024362 0.002500 NO RMS Force 0.006561 0.001667 NO Maximum Displacement 0.387174 0.010000 NO RMS Displacement 0.093058 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531242 0.000000 3 C 1.526530 2.532631 0.000000 4 O 1.427873 2.434212 2.430886 0.000000 5 C 2.535201 1.521452 3.891220 2.909977 0.000000 6 O 2.394018 1.427896 2.884832 3.657912 2.415654 7 C 2.532662 3.892292 1.521193 2.944302 5.067252 8 O 2.381688 2.902651 1.429100 2.821102 4.290411 9 O 3.747374 2.360039 4.891842 4.208992 1.432571 10 O 3.744296 4.891588 2.360654 4.236411 6.227595 11 H 1.095624 2.146956 2.145619 2.028613 2.766552 12 H 2.157427 1.100854 2.764012 2.718233 2.139111 13 H 2.154652 2.742877 1.099617 3.370514 4.165867 14 H 1.934642 2.601474 2.560132 0.973828 3.215333 15 H 2.780389 2.152216 4.193633 3.262048 1.100214 16 H 2.775861 2.162656 4.192165 2.571594 1.098263 17 H 3.224012 1.932658 3.739223 4.350763 2.552449 18 H 2.776911 4.179320 2.161470 3.303047 5.193025 19 H 2.776365 4.210479 2.152862 2.613760 5.218040 20 H 3.215281 3.754033 1.936089 3.708859 5.198514 21 H 4.462187 3.204294 5.723348 4.757394 1.949626 22 H 4.459632 5.723945 3.204606 4.785585 6.986301 6 7 8 9 10 6 O 0.000000 7 C 4.264045 0.000000 8 O 3.446220 2.419470 0.000000 9 O 2.766832 6.228057 5.071649 0.000000 10 O 5.036702 1.432490 2.774712 7.249268 0.000000 11 H 2.631696 2.738797 3.327906 4.055883 4.033539 12 H 2.071998 4.194620 2.551148 2.572194 5.019440 13 H 2.509188 2.134712 2.077047 4.988041 2.570294 14 H 3.892200 3.206795 2.413727 4.313559 4.293587 15 H 2.662525 5.194765 4.898297 2.098150 6.427737 16 H 3.366498 5.214994 4.440181 2.100147 6.445787 17 H 0.971571 5.176276 4.060919 2.358557 5.883946 18 H 4.400133 1.100922 3.370123 6.419977 2.100128 19 H 4.887265 1.097749 2.669442 6.455437 2.097909 20 H 4.056095 2.555382 0.971063 5.914827 2.367179 21 H 3.642685 6.986076 5.944254 0.969250 8.082084 22 H 5.915783 1.950080 3.637669 8.082641 0.969321 11 12 13 14 15 11 H 0.000000 12 H 3.054715 0.000000 13 H 2.487750 3.074628 0.000000 14 H 2.819848 2.467574 3.554639 0.000000 15 H 2.558681 3.051968 4.367625 3.828035 0.000000 16 H 3.115636 2.486906 4.711768 2.795180 1.785159 17 H 3.523773 2.267097 3.356695 4.473698 2.926852 18 H 2.527065 4.725900 2.476928 3.829736 5.084739 19 H 3.084101 4.413509 3.048115 2.796964 5.408420 20 H 4.046991 3.395557 2.280484 3.315152 5.769805 21 H 4.654935 3.459842 5.864069 4.916235 2.336016 22 H 4.633664 5.892251 3.466698 4.891604 7.120874 16 17 18 19 20 16 H 0.000000 17 H 3.553067 0.000000 18 H 5.414237 5.364196 0.000000 19 H 5.132326 5.765078 1.785201 0.000000 20 H 5.402135 4.651808 3.558240 2.928188 0.000000 21 H 2.333419 3.240481 7.112629 7.145508 6.817248 22 H 7.136845 6.791594 2.349759 2.320534 3.233629 21 22 21 H 0.000000 22 H 8.881603 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004999 0.479522 -0.387113 2 6 0 1.274225 -0.236475 0.083116 3 6 0 -1.254401 -0.309772 -0.038944 4 8 0 -0.059815 1.798311 0.156408 5 6 0 2.535583 0.546512 -0.249637 6 8 0 1.315875 -1.517350 -0.546576 7 6 0 -2.517616 0.349682 -0.571332 8 8 0 -1.314100 -0.409615 1.385413 9 8 0 3.627655 -0.228401 0.259427 10 8 0 -3.603205 -0.499143 -0.180157 11 1 0 0.055790 0.598272 -1.475098 12 1 0 1.228024 -0.367905 1.175119 13 1 0 -1.184227 -1.314840 -0.479479 14 1 0 -0.141999 1.683659 1.119966 15 1 0 2.609915 0.669975 -1.340372 16 1 0 2.498301 1.541647 0.213501 17 1 0 2.094813 -1.966589 -0.178622 18 1 0 -2.459403 0.445866 -1.666498 19 1 0 -2.618553 1.352837 -0.137113 20 1 0 -2.090996 -0.957909 1.582311 21 1 0 4.440019 0.257752 0.051664 22 1 0 -4.419713 -0.070001 -0.478041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8536656 0.6324073 0.5854758 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.1962328545 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.813981240 A.U. after 11 cycles Convg = 0.4900D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004049705 RMS 0.001096663 Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.63D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01301 Eigenvalues --- 0.01315 0.01321 0.01386 0.01388 0.04099 Eigenvalues --- 0.04250 0.04255 0.04685 0.04802 0.05012 Eigenvalues --- 0.05467 0.05479 0.05886 0.05913 0.07253 Eigenvalues --- 0.07277 0.07296 0.10839 0.11510 0.13460 Eigenvalues --- 0.13462 0.15466 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16637 0.16723 0.16993 0.19420 Eigenvalues --- 0.19727 0.20303 0.21966 0.23321 0.27162 Eigenvalues --- 0.27534 0.27851 0.30394 0.34355 0.34414 Eigenvalues --- 0.34476 0.34559 0.34597 0.34607 0.34786 Eigenvalues --- 0.41160 0.41261 0.41289 0.42007 0.42162 Eigenvalues --- 0.50827 0.51306 0.51323 0.51329 0.51393 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.06411 -0.06411 Cosine: 0.983 > 0.970 Length: 1.018 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.08432795 RMS(Int)= 0.00245459 Iteration 2 RMS(Cart)= 0.00372543 RMS(Int)= 0.00002914 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00002888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002888 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89363 0.00225 -0.00153 0.00469 0.00317 2.89679 R2 2.88472 0.00200 -0.00178 0.00423 0.00244 2.88717 R3 2.69829 0.00004 -0.00006 0.00005 -0.00001 2.69828 R4 2.07043 0.00048 0.00011 0.00075 0.00085 2.07128 R5 2.87513 0.00121 -0.00161 0.00256 0.00095 2.87607 R6 2.69833 -0.00176 -0.00002 -0.00230 -0.00232 2.69601 R7 2.08031 0.00004 0.00046 0.00002 0.00048 2.08079 R8 2.87464 0.00114 -0.00163 0.00242 0.00079 2.87543 R9 2.70061 0.00006 0.00007 0.00007 0.00014 2.70074 R10 2.07798 -0.00061 0.00038 -0.00099 -0.00061 2.07736 R11 1.84027 -0.00085 -0.00041 -0.00088 -0.00129 1.83898 R12 2.70717 -0.00031 0.00058 -0.00044 0.00014 2.70731 R13 2.07910 0.00058 0.00051 0.00085 0.00136 2.08046 R14 2.07542 -0.00047 0.00040 -0.00077 -0.00037 2.07505 R15 1.83600 -0.00087 -0.00054 -0.00089 -0.00143 1.83457 R16 2.70701 -0.00034 0.00059 -0.00048 0.00010 2.70712 R17 2.08044 0.00029 0.00056 0.00040 0.00096 2.08141 R18 2.07445 -0.00007 0.00037 -0.00014 0.00023 2.07467 R19 1.83504 -0.00075 -0.00054 -0.00076 -0.00131 1.83374 R20 1.83162 -0.00071 -0.00068 -0.00072 -0.00140 1.83022 R21 1.83175 -0.00070 -0.00068 -0.00070 -0.00138 1.83037 A1 1.95199 0.00062 -0.00144 0.00302 0.00158 1.95357 A2 1.93115 0.00070 0.00025 0.00276 0.00301 1.93416 A3 1.89358 -0.00089 0.00041 -0.00447 -0.00406 1.88951 A4 1.93187 -0.00097 0.00073 -0.00199 -0.00126 1.93061 A5 1.89734 0.00056 0.00022 0.00287 0.00310 1.90044 A6 1.85459 -0.00006 -0.00010 -0.00254 -0.00264 1.85194 A7 1.95993 0.00221 -0.00079 0.00374 0.00293 1.96286 A8 1.88410 -0.00178 -0.00098 -0.00719 -0.00817 1.87593 A9 1.90251 -0.00055 0.00003 -0.00111 -0.00106 1.90145 A10 1.91879 -0.00074 0.00056 -0.00405 -0.00353 1.91526 A11 1.88934 -0.00072 0.00014 -0.00067 -0.00055 1.88879 A12 1.90877 0.00162 0.00114 0.00964 0.01077 1.91954 A13 1.96181 0.00270 -0.00063 0.00418 0.00346 1.96527 A14 1.87330 -0.00211 -0.00142 -0.01060 -0.01204 1.86126 A15 1.90559 -0.00065 0.00017 0.00079 0.00098 1.90656 A16 1.92241 -0.00144 0.00025 -0.00839 -0.00820 1.91421 A17 1.88496 -0.00035 0.00032 0.00382 0.00413 1.88909 A18 1.91570 0.00189 0.00143 0.01057 0.01202 1.92772 A19 1.84599 -0.00054 0.00012 -0.00185 -0.00173 1.84425 A20 1.85033 -0.00061 -0.00298 -0.00116 -0.00415 1.84618 A21 1.90772 -0.00010 -0.00066 -0.00125 -0.00191 1.90581 A22 1.92403 0.00021 -0.00021 0.00199 0.00183 1.92586 A23 1.94066 -0.00014 0.00148 -0.00327 -0.00188 1.93878 A24 1.94567 0.00056 0.00232 0.00273 0.00501 1.95069 A25 1.89513 0.00005 0.00008 0.00088 0.00091 1.89604 A26 1.84538 -0.00028 -0.00003 -0.00096 -0.00099 1.84440 A27 1.85133 -0.00075 -0.00294 -0.00151 -0.00445 1.84688 A28 1.91996 0.00041 -0.00019 0.00208 0.00192 1.92189 A29 1.91142 -0.00014 -0.00064 -0.00078 -0.00140 1.91002 A30 1.94280 0.00023 0.00187 0.00036 0.00219 1.94499 A31 1.94313 0.00025 0.00187 -0.00084 0.00095 1.94408 A32 1.89495 -0.00001 0.00007 0.00067 0.00069 1.89564 A33 1.84935 0.00035 0.00009 0.00117 0.00125 1.85060 A34 1.86653 0.00405 0.00120 0.01340 0.01459 1.88112 A35 1.86722 0.00398 0.00122 0.01316 0.01438 1.88160 D1 -3.13420 0.00008 -0.00018 0.02142 0.02125 -3.11295 D2 1.03103 0.00082 0.00033 0.02901 0.02933 1.06035 D3 -1.04068 0.00021 -0.00049 0.02220 0.02170 -1.01898 D4 -0.97174 -0.00022 -0.00008 0.02305 0.02298 -0.94876 D5 -3.08970 0.00053 0.00042 0.03064 0.03106 -3.05864 D6 1.12178 -0.00009 -0.00040 0.02383 0.02343 1.14521 D7 1.05637 -0.00042 0.00016 0.01892 0.01909 1.07547 D8 -1.06159 0.00032 0.00067 0.02650 0.02717 -1.03441 D9 -3.13329 -0.00029 -0.00015 0.01970 0.01955 -3.11375 D10 -3.08338 0.00007 -0.00007 0.11158 0.11152 -2.97186 D11 1.08344 0.00161 0.00105 0.12656 0.12759 1.21103 D12 -0.99209 0.00091 0.00005 0.11956 0.11961 -0.87249 D13 1.03775 -0.00058 0.00010 0.10728 0.10739 1.14514 D14 -1.07862 0.00096 0.00121 0.12226 0.12347 -0.95515 D15 3.12904 0.00026 0.00021 0.11527 0.11548 -3.03867 D16 -0.99298 -0.00029 -0.00031 0.10978 0.10948 -0.88350 D17 -3.10935 0.00125 0.00080 0.12477 0.12556 -2.98379 D18 1.09831 0.00055 -0.00020 0.11777 0.11757 1.21588 D19 -1.12935 -0.00202 -0.00026 -0.06547 -0.06573 -1.19508 D20 1.04462 -0.00142 -0.00141 -0.06103 -0.06244 0.98218 D21 3.10166 -0.00130 -0.00081 -0.06014 -0.06095 3.04072 D22 3.12917 0.00089 0.00080 0.01911 0.01990 -3.13411 D23 -1.06073 0.00033 0.00038 0.01391 0.01432 -1.04641 D24 1.02105 0.00046 -0.00006 0.01543 0.01536 1.03641 D25 -1.05605 -0.00041 -0.00059 0.00970 0.00909 -1.04696 D26 1.03724 -0.00098 -0.00101 0.00449 0.00351 1.04074 D27 3.11901 -0.00084 -0.00145 0.00601 0.00455 3.12356 D28 1.02802 0.00069 0.00116 0.01862 0.01977 1.04779 D29 3.12130 0.00012 0.00075 0.01342 0.01419 3.13549 D30 -1.08010 0.00026 0.00031 0.01493 0.01523 -1.06488 D31 -3.07228 -0.00077 -0.00115 -0.05591 -0.05703 -3.12931 D32 1.06759 -0.00189 0.00011 -0.05340 -0.05328 1.01430 D33 -1.00458 -0.00155 -0.00102 -0.05599 -0.05703 -1.06161 D34 3.13461 0.00107 0.00084 0.04284 0.04369 -3.10489 D35 1.03157 0.00102 0.00049 0.04217 0.04265 1.07422 D36 -1.04979 0.00086 0.00092 0.04055 0.04150 -1.00829 D37 -1.06056 -0.00080 -0.00123 0.02645 0.02521 -1.03535 D38 3.11959 -0.00086 -0.00159 0.02577 0.02417 -3.13943 D39 1.03822 -0.00101 -0.00115 0.02415 0.02302 1.06124 D40 1.03138 0.00044 0.00081 0.03671 0.03750 1.06889 D41 -1.07166 0.00039 0.00045 0.03603 0.03647 -1.03519 D42 3.13017 0.00023 0.00089 0.03442 0.03531 -3.11770 D43 -3.08485 -0.00096 -0.00142 -0.06674 -0.06808 3.13026 D44 1.05738 -0.00206 0.00015 -0.06004 -0.05993 0.99745 D45 -1.01584 -0.00191 -0.00121 -0.06611 -0.06735 -1.08319 D46 3.13838 -0.00062 -0.00055 -0.01626 -0.01679 3.12160 D47 1.06674 -0.00006 0.00120 -0.01230 -0.01103 1.05572 D48 -1.05074 -0.00043 -0.00122 -0.01304 -0.01436 -1.06510 D49 3.09739 -0.00074 -0.00047 -0.02093 -0.02141 3.07598 D50 -1.09763 -0.00058 -0.00137 -0.01915 -0.02061 -1.11824 D51 1.01935 -0.00026 0.00099 -0.01862 -0.01754 1.00181 Item Value Threshold Converged? Maximum Force 0.004050 0.002500 NO RMS Force 0.001097 0.001667 YES Maximum Displacement 0.262694 0.010000 NO RMS Displacement 0.084125 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532917 0.000000 3 C 1.527824 2.536443 0.000000 4 O 1.427870 2.438141 2.430904 0.000000 5 C 2.539498 1.521953 3.896341 2.906271 0.000000 6 O 2.387306 1.426668 2.896141 3.653591 2.412097 7 C 2.537017 3.891405 1.521610 3.008178 5.072394 8 O 2.372232 2.970601 1.429172 2.738707 4.324435 9 O 3.748279 2.356819 4.892261 4.215792 1.432646 10 O 3.744474 4.889431 2.357082 4.257521 6.229568 11 H 1.096076 2.145739 2.149371 2.026985 2.776898 12 H 2.158299 1.101107 2.757241 2.732778 2.139326 13 H 2.156264 2.695510 1.099292 3.368713 4.142545 14 H 1.932964 2.634992 2.530168 0.973148 3.251092 15 H 2.777053 2.151786 4.199720 3.237939 1.100934 16 H 2.788962 2.164273 4.197556 2.578653 1.098069 17 H 3.219447 1.930369 3.764908 4.349748 2.522742 18 H 2.803083 4.157397 2.163618 3.431851 5.198013 19 H 2.761339 4.227242 2.152293 2.669813 5.223955 20 H 3.209341 3.827054 1.936530 3.625103 5.241726 21 H 4.473252 3.207138 5.731587 4.775969 1.959055 22 H 4.469074 5.728203 3.206674 4.833223 6.997498 6 7 8 9 10 6 O 0.000000 7 C 4.217600 0.000000 8 O 3.581260 2.412934 0.000000 9 O 2.753126 6.224375 5.144738 0.000000 10 O 5.023491 1.432545 2.746975 7.242878 0.000000 11 H 2.607751 2.699711 3.317877 4.054036 4.023081 12 H 2.078808 4.216576 2.626471 2.577350 5.017420 13 H 2.477770 2.137910 2.085380 4.931341 2.587511 14 H 3.917423 3.252162 2.291081 4.370270 4.275585 15 H 2.658767 5.173372 4.924564 2.097451 6.423189 16 H 3.364296 5.253920 4.429206 2.103552 6.460174 17 H 0.970813 5.148477 4.238388 2.316725 5.891418 18 H 4.284273 1.101432 3.366952 6.388588 2.102101 19 H 4.855105 1.097869 2.670526 6.477187 2.098710 20 H 4.214803 2.520869 0.970372 6.001018 2.307564 21 H 3.626970 6.993755 6.009935 0.968510 8.084899 22 H 5.890684 1.959351 3.607729 8.083414 0.968591 11 12 13 14 15 11 H 0.000000 12 H 3.053751 0.000000 13 H 2.538493 2.976544 0.000000 14 H 2.815919 2.516710 3.503556 0.000000 15 H 2.561726 3.051993 4.381393 3.839674 0.000000 16 H 3.143761 2.482661 4.687982 2.836164 1.786170 17 H 3.490779 2.294946 3.323355 4.519883 2.886490 18 H 2.514463 4.723027 2.468811 3.926733 5.066371 19 H 2.982603 4.489269 3.049645 2.878127 5.354637 20 H 4.042846 3.467212 2.315632 3.185118 5.810273 21 H 4.665256 3.469615 5.821459 4.985427 2.342141 22 H 4.621955 5.905660 3.487577 4.903782 7.116756 16 17 18 19 20 16 H 0.000000 17 H 3.529643 0.000000 18 H 5.483001 5.252524 0.000000 19 H 5.177079 5.762684 1.786152 0.000000 20 H 5.393869 4.862082 3.528052 2.893341 0.000000 21 H 2.353724 3.186730 7.101441 7.173407 6.895070 22 H 7.172399 6.785978 2.370106 2.326546 3.161042 21 22 21 H 0.000000 22 H 8.893787 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008924 0.437444 -0.410399 2 6 0 1.281096 -0.237199 0.115216 3 6 0 -1.252835 -0.305662 0.025493 4 8 0 -0.046351 1.804536 -0.001967 5 6 0 2.543791 0.515712 -0.278569 6 8 0 1.319805 -1.557713 -0.423419 7 6 0 -2.503552 0.204939 -0.674715 8 8 0 -1.376814 -0.109491 1.435699 9 8 0 3.632761 -0.235692 0.270986 10 8 0 -3.592365 -0.548427 -0.127805 11 1 0 0.053548 0.448787 -1.505508 12 1 0 1.234737 -0.280435 1.214497 13 1 0 -1.141546 -1.374685 -0.205260 14 1 0 -0.179852 1.785699 0.961797 15 1 0 2.609475 0.562991 -1.376524 16 1 0 2.516014 1.540174 0.115716 17 1 0 2.126334 -1.963172 -0.066218 18 1 0 -2.416587 0.055165 -1.762446 19 1 0 -2.620355 1.278535 -0.477072 20 1 0 -2.185448 -0.575671 1.701045 21 1 0 4.455508 0.209980 0.021034 22 1 0 -4.412661 -0.204465 -0.511175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8446274 0.6285220 0.5851343 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 604.9284586805 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.815502055 A.U. after 11 cycles Convg = 0.9067D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001990461 RMS 0.000745765 Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00189 0.00230 0.00230 0.00406 0.00654 Eigenvalues --- 0.01320 0.01347 0.01384 0.01387 0.04119 Eigenvalues --- 0.04188 0.04266 0.04711 0.04844 0.05329 Eigenvalues --- 0.05493 0.05561 0.05898 0.05941 0.07260 Eigenvalues --- 0.07283 0.07313 0.10810 0.11503 0.13424 Eigenvalues --- 0.13442 0.15384 0.16000 0.16000 0.16001 Eigenvalues --- 0.16160 0.16620 0.16754 0.17455 0.19592 Eigenvalues --- 0.19822 0.20626 0.22010 0.23316 0.27165 Eigenvalues --- 0.27531 0.27853 0.30413 0.34347 0.34409 Eigenvalues --- 0.34478 0.34573 0.34599 0.34639 0.34847 Eigenvalues --- 0.41189 0.41285 0.41418 0.42007 0.42430 Eigenvalues --- 0.51197 0.51307 0.51327 0.51363 0.51661 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.16999 -1.02859 -0.14140 Cosine: 0.909 > 0.500 Length: 1.024 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.09685277 RMS(Int)= 0.00481293 Iteration 2 RMS(Cart)= 0.00589211 RMS(Int)= 0.00008577 Iteration 3 RMS(Cart)= 0.00002042 RMS(Int)= 0.00008490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008490 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89679 0.00146 -0.00146 0.00463 0.00317 2.89996 R2 2.88717 0.00145 -0.00243 0.00443 0.00200 2.88916 R3 2.69828 -0.00138 -0.00013 -0.00340 -0.00353 2.69475 R4 2.07128 0.00031 0.00073 0.00095 0.00168 2.07297 R5 2.87607 0.00087 -0.00293 0.00231 -0.00062 2.87545 R6 2.69601 -0.00121 -0.00139 -0.00294 -0.00433 2.69168 R7 2.08079 0.00033 0.00127 0.00122 0.00249 2.08328 R8 2.87543 0.00094 -0.00307 0.00254 -0.00053 2.87489 R9 2.70074 0.00005 0.00023 0.00016 0.00039 2.70113 R10 2.07736 -0.00057 0.00046 -0.00146 -0.00100 2.07636 R11 1.83898 0.00002 -0.00163 -0.00019 -0.00182 1.83717 R12 2.70731 -0.00082 0.00134 -0.00165 -0.00030 2.70701 R13 2.08046 0.00010 0.00189 0.00057 0.00246 2.08292 R14 2.07505 -0.00055 0.00066 -0.00139 -0.00074 2.07431 R15 1.83457 0.00034 -0.00201 0.00036 -0.00165 1.83292 R16 2.70712 -0.00092 0.00133 -0.00188 -0.00055 2.70656 R17 2.08141 -0.00017 0.00177 -0.00019 0.00158 2.08298 R18 2.07467 0.00018 0.00092 0.00074 0.00166 2.07633 R19 1.83374 0.00032 -0.00194 0.00032 -0.00161 1.83212 R20 1.83022 -0.00020 -0.00228 -0.00078 -0.00307 1.82715 R21 1.83037 -0.00016 -0.00227 -0.00070 -0.00296 1.82741 A1 1.95357 -0.00007 -0.00220 -0.00170 -0.00389 1.94968 A2 1.93416 0.00133 0.00230 0.00550 0.00779 1.94195 A3 1.88951 -0.00072 -0.00149 -0.00321 -0.00470 1.88482 A4 1.93061 -0.00152 0.00085 -0.01025 -0.00938 1.92123 A5 1.90044 0.00103 0.00229 0.01053 0.01283 1.91327 A6 1.85194 -0.00002 -0.00176 -0.00048 -0.00222 1.84973 A7 1.96286 0.00094 0.00000 0.00279 0.00273 1.96559 A8 1.87593 -0.00068 -0.00688 -0.00541 -0.01229 1.86364 A9 1.90145 -0.00017 -0.00055 0.00007 -0.00042 1.90103 A10 1.91526 -0.00033 -0.00085 -0.00287 -0.00382 1.91144 A11 1.88879 -0.00037 -0.00003 -0.00151 -0.00156 1.88723 A12 1.91954 0.00063 0.00874 0.00720 0.01594 1.93548 A13 1.96527 0.00128 0.00065 0.00463 0.00497 1.97024 A14 1.86126 -0.00148 -0.01008 -0.01503 -0.02520 1.83606 A15 1.90656 -0.00014 0.00093 0.00323 0.00417 1.91073 A16 1.91421 -0.00021 -0.00424 -0.00514 -0.00960 1.90461 A17 1.88909 0.00006 0.00310 0.00982 0.01285 1.90194 A18 1.92772 0.00049 0.01009 0.00226 0.01241 1.94013 A19 1.84425 -0.00117 -0.00076 -0.00730 -0.00806 1.83620 A20 1.84618 -0.00035 -0.00885 -0.00339 -0.01227 1.83391 A21 1.90581 -0.00001 -0.00254 -0.00111 -0.00367 1.90213 A22 1.92586 0.00024 0.00062 0.00280 0.00355 1.92941 A23 1.93878 -0.00008 0.00211 -0.00247 -0.00066 1.93811 A24 1.95069 0.00018 0.00793 0.00279 0.01065 1.96134 A25 1.89604 0.00002 0.00071 0.00125 0.00183 1.89787 A26 1.84440 -0.00030 -0.00064 -0.00187 -0.00251 1.84188 A27 1.84688 -0.00001 -0.00894 -0.00202 -0.01098 1.83589 A28 1.92189 0.00031 0.00071 0.00318 0.00398 1.92587 A29 1.91002 -0.00035 -0.00220 -0.00300 -0.00516 1.90486 A30 1.94499 -0.00017 0.00533 -0.00041 0.00482 1.94981 A31 1.94408 0.00003 0.00458 -0.00067 0.00368 1.94776 A32 1.89564 0.00019 0.00055 0.00278 0.00319 1.89883 A33 1.85060 -0.00016 0.00092 -0.00098 -0.00006 1.85054 A34 1.88112 0.00158 0.01109 0.01038 0.02148 1.90260 A35 1.88160 0.00173 0.01102 0.01135 0.02237 1.90398 D1 -3.11295 0.00058 0.01200 0.04213 0.05416 -3.05880 D2 1.06035 0.00087 0.01781 0.04761 0.06541 1.12576 D3 -1.01898 0.00060 0.01158 0.04206 0.05364 -0.96534 D4 -0.94876 -0.00046 0.01321 0.03162 0.04486 -0.90390 D5 -3.05864 -0.00017 0.01902 0.03711 0.05611 -3.00253 D6 1.14521 -0.00044 0.01280 0.03156 0.04434 1.18956 D7 1.07547 -0.00017 0.01149 0.03221 0.04372 1.11919 D8 -1.03441 0.00012 0.01730 0.03770 0.05498 -0.97944 D9 -3.11375 -0.00015 0.01107 0.03215 0.04321 -3.07054 D10 -2.97186 -0.00020 0.06487 -0.03648 0.02844 -2.94343 D11 1.21103 0.00028 0.07664 -0.02300 0.05361 1.26464 D12 -0.87249 0.00061 0.06983 -0.01888 0.05096 -0.82153 D13 1.14514 -0.00075 0.06282 -0.03481 0.02804 1.17319 D14 -0.95515 -0.00027 0.07459 -0.02132 0.05321 -0.90194 D15 -3.03867 0.00006 0.06778 -0.01720 0.05056 -2.98810 D16 -0.88350 -0.00047 0.06315 -0.03461 0.02858 -0.85491 D17 -2.98379 0.00001 0.07492 -0.02113 0.05376 -2.93004 D18 1.21588 0.00034 0.06811 -0.01701 0.05110 1.26698 D19 -1.19508 -0.00176 -0.03888 -0.13326 -0.17213 -1.36721 D20 0.98218 -0.00199 -0.03944 -0.13890 -0.17835 0.80383 D21 3.04072 -0.00158 -0.03729 -0.13203 -0.16931 2.87141 D22 -3.13411 0.00045 0.01333 0.04810 0.06138 -3.07272 D23 -1.04641 0.00015 0.00917 0.04269 0.05195 -0.99446 D24 1.03641 0.00031 0.00883 0.04524 0.05406 1.09047 D25 -1.04696 -0.00003 0.00403 0.04113 0.04510 -1.00186 D26 1.04074 -0.00033 -0.00013 0.03573 0.03567 1.07641 D27 3.12356 -0.00017 -0.00047 0.03828 0.03777 -3.12185 D28 1.04779 0.00032 0.01404 0.04727 0.06126 1.10905 D29 3.13549 0.00002 0.00989 0.04187 0.05182 -3.09587 D30 -1.06488 0.00018 0.00954 0.04442 0.05393 -1.01094 D31 -3.12931 -0.00096 -0.03572 -0.09255 -0.12819 3.02569 D32 1.01430 -0.00149 -0.03082 -0.09084 -0.12165 0.89265 D33 -1.06161 -0.00121 -0.03544 -0.09162 -0.12715 -1.18876 D34 -3.10489 0.00083 0.02729 0.08391 0.11120 -2.99368 D35 1.07422 0.00087 0.02591 0.08387 0.10980 1.18402 D36 -1.00829 0.00067 0.02618 0.08037 0.10666 -0.90164 D37 -1.03535 -0.00036 0.01204 0.06454 0.07653 -0.95882 D38 -3.13943 -0.00032 0.01066 0.06450 0.07513 -3.06430 D39 1.06124 -0.00052 0.01093 0.06100 0.07198 1.13323 D40 1.06889 0.00015 0.02361 0.07023 0.09376 1.16265 D41 -1.03519 0.00019 0.02223 0.07019 0.09236 -0.94283 D42 -3.11770 -0.00001 0.02250 0.06669 0.08921 -3.02849 D43 3.13026 -0.00100 -0.04274 -0.10794 -0.15042 2.97984 D44 0.99745 -0.00152 -0.03461 -0.10138 -0.13615 0.86130 D45 -1.08319 -0.00177 -0.04187 -0.11167 -0.15365 -1.23684 D46 3.12160 -0.00049 -0.01097 -0.02747 -0.03837 3.08323 D47 1.05572 -0.00023 -0.00383 -0.02283 -0.02649 1.02922 D48 -1.06510 -0.00032 -0.01101 -0.02463 -0.03588 -1.10097 D49 3.07598 -0.00072 -0.01350 -0.03747 -0.05098 3.02501 D50 -1.11824 -0.00044 -0.01498 -0.03510 -0.05029 -1.16853 D51 1.00181 -0.00030 -0.00808 -0.03229 -0.04016 0.96164 Item Value Threshold Converged? Maximum Force 0.001990 0.002500 YES RMS Force 0.000746 0.001667 YES Maximum Displacement 0.331256 0.010000 NO RMS Displacement 0.096683 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534594 0.000000 3 C 1.528879 2.535366 0.000000 4 O 1.426001 2.444551 2.422369 0.000000 5 C 2.542940 1.521625 3.895914 2.895456 0.000000 6 O 2.376091 1.424377 2.918241 3.644385 2.406743 7 C 2.541861 3.891234 1.521329 3.019439 5.081570 8 O 2.350839 2.976065 1.429378 2.670686 4.291477 9 O 3.741870 2.345458 4.879477 4.229707 1.432487 10 O 3.735195 4.880804 2.346819 4.203989 6.221303 11 H 1.096967 2.144358 2.160375 2.024400 2.797746 12 H 2.160435 1.102426 2.731064 2.761670 2.138847 13 H 2.159855 2.675744 1.098761 3.360990 4.142547 14 H 1.925068 2.718380 2.436852 0.972186 3.345791 15 H 2.754405 2.149761 4.197884 3.166379 1.102236 16 H 2.820126 2.166257 4.200749 2.604121 1.097679 17 H 3.206912 1.926014 3.813827 4.338926 2.460795 18 H 2.863483 4.185115 2.166891 3.534152 5.274029 19 H 2.716423 4.198841 2.148914 2.641316 5.178361 20 H 3.187481 3.869231 1.936069 3.515656 5.237283 21 H 4.481630 3.204584 5.730566 4.807916 1.972115 22 H 4.471456 5.728856 3.204047 4.790307 7.002463 6 7 8 9 10 6 O 0.000000 7 C 4.210900 0.000000 8 O 3.659218 2.404689 0.000000 9 O 2.707764 6.214205 5.143657 0.000000 10 O 5.071281 1.432252 2.680001 7.222539 0.000000 11 H 2.565411 2.706635 3.304430 4.039080 4.052381 12 H 2.089086 4.203045 2.618993 2.593236 4.960398 13 H 2.499355 2.146780 2.093872 4.892476 2.632449 14 H 3.975057 3.132189 2.134537 4.518554 4.055737 15 H 2.666814 5.167836 4.883226 2.097851 6.431429 16 H 3.360910 5.290228 4.357159 2.110478 6.437849 17 H 0.969940 5.161010 4.373161 2.212501 5.972506 18 H 4.252380 1.102268 3.362376 6.409120 2.105852 19 H 4.809965 1.098748 2.689863 6.438725 2.101699 20 H 4.366633 2.451445 0.969518 6.045747 2.174309 21 H 3.577654 7.000548 6.009026 0.966888 8.076912 22 H 5.940201 1.972921 3.535423 8.073836 0.967022 11 12 13 14 15 11 H 0.000000 12 H 3.053459 0.000000 13 H 2.573756 2.899203 0.000000 14 H 2.798488 2.638903 3.422973 0.000000 15 H 2.558251 3.050985 4.415869 3.860169 0.000000 16 H 3.215348 2.464254 4.683025 2.956204 1.788083 17 H 3.421712 2.351923 3.369987 4.621067 2.817882 18 H 2.594740 4.725780 2.449822 3.894810 5.142357 19 H 2.896486 4.490934 3.051686 2.745990 5.251241 20 H 4.028413 3.495221 2.382425 2.961176 5.798886 21 H 4.668185 3.491639 5.795182 5.156071 2.349046 22 H 4.667091 5.857314 3.538408 4.678677 7.137204 16 17 18 19 20 16 H 0.000000 17 H 3.475066 0.000000 18 H 5.617190 5.221121 0.000000 19 H 5.171280 5.737586 1.789594 0.000000 20 H 5.326644 5.090479 3.461007 2.836252 0.000000 21 H 2.390481 3.058460 7.151196 7.146302 6.933086 22 H 7.168618 6.863382 2.408507 2.333601 3.001257 21 22 21 H 0.000000 22 H 8.899662 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010327 0.389388 -0.446548 2 6 0 1.284905 -0.233732 0.138390 3 6 0 -1.246478 -0.334031 0.037786 4 8 0 -0.074874 1.778899 -0.137553 5 6 0 2.540177 0.539863 -0.237357 6 8 0 1.369624 -1.558301 -0.378513 7 6 0 -2.496202 0.074224 -0.727693 8 8 0 -1.392149 0.044684 1.408360 9 8 0 3.624462 -0.223614 0.304351 10 8 0 -3.584091 -0.533115 -0.021306 11 1 0 0.073350 0.326429 -1.539891 12 1 0 1.205175 -0.245083 1.237870 13 1 0 -1.105582 -1.419231 -0.061037 14 1 0 -0.378396 1.816774 0.785261 15 1 0 2.608680 0.600462 -1.335792 16 1 0 2.501561 1.558307 0.170295 17 1 0 2.230321 -1.896657 -0.086110 18 1 0 -2.439300 -0.278657 -1.770397 19 1 0 -2.576156 1.170059 -0.728699 20 1 0 -2.260981 -0.283962 1.686008 21 1 0 4.459833 0.192481 0.051581 22 1 0 -4.418657 -0.223625 -0.399257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8987435 0.6281921 0.5864756 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.3498565385 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.817331993 A.U. after 11 cycles Convg = 0.6909D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002743955 RMS 0.000920364 Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.87D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00214 0.00230 0.00239 0.00352 0.00660 Eigenvalues --- 0.01325 0.01375 0.01387 0.01392 0.04153 Eigenvalues --- 0.04250 0.04300 0.04769 0.04920 0.05431 Eigenvalues --- 0.05564 0.05817 0.05933 0.05971 0.07264 Eigenvalues --- 0.07291 0.07386 0.10723 0.11509 0.13383 Eigenvalues --- 0.13404 0.15744 0.16000 0.16000 0.16004 Eigenvalues --- 0.16522 0.16669 0.16829 0.17403 0.19495 Eigenvalues --- 0.20133 0.21569 0.22150 0.23875 0.27345 Eigenvalues --- 0.27592 0.27866 0.30614 0.34358 0.34434 Eigenvalues --- 0.34477 0.34581 0.34614 0.34641 0.35000 Eigenvalues --- 0.41177 0.41342 0.41418 0.42007 0.42400 Eigenvalues --- 0.51264 0.51322 0.51328 0.51368 0.52576 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.51266 -0.28047 -0.34926 0.11707 Cosine: 0.843 > 0.710 Length: 1.208 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.08430432 RMS(Int)= 0.00562820 Iteration 2 RMS(Cart)= 0.00565314 RMS(Int)= 0.00011872 Iteration 3 RMS(Cart)= 0.00004851 RMS(Int)= 0.00010944 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010944 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89996 0.00048 0.00785 -0.00677 0.00108 2.90104 R2 2.88916 0.00271 0.00800 0.00430 0.01230 2.90146 R3 2.69475 -0.00085 -0.00160 -0.00291 -0.00451 2.69024 R4 2.07297 0.00007 0.00068 0.00068 0.00136 2.07433 R5 2.87545 0.00185 0.00569 0.00064 0.00634 2.88179 R6 2.69168 -0.00038 -0.00270 -0.00090 -0.00360 2.68808 R7 2.08328 -0.00045 -0.00027 0.00031 0.00005 2.08333 R8 2.87489 0.00232 0.00577 0.00304 0.00881 2.88371 R9 2.70113 0.00081 -0.00002 0.00332 0.00329 2.70443 R10 2.07636 -0.00043 -0.00202 0.00043 -0.00159 2.07477 R11 1.83717 0.00212 0.00023 0.00419 0.00442 1.84159 R12 2.70701 -0.00108 -0.00222 -0.00053 -0.00275 2.70426 R13 2.08292 -0.00064 -0.00025 -0.00018 -0.00043 2.08249 R14 2.07431 -0.00072 -0.00191 -0.00072 -0.00263 2.07168 R15 1.83292 0.00201 0.00077 0.00307 0.00384 1.83676 R16 2.70656 -0.00108 -0.00237 -0.00045 -0.00282 2.70374 R17 2.08298 -0.00120 -0.00097 -0.00221 -0.00318 2.07980 R18 2.07633 -0.00032 -0.00041 0.00048 0.00007 2.07640 R19 1.83212 0.00235 0.00082 0.00406 0.00488 1.83700 R20 1.82715 0.00113 0.00054 -0.00005 0.00049 1.82765 R21 1.82741 0.00114 0.00059 -0.00003 0.00056 1.82797 A1 1.94968 0.00007 0.00355 -0.01323 -0.00972 1.93995 A2 1.94195 0.00038 0.00380 0.00205 0.00577 1.94772 A3 1.88482 -0.00056 -0.00481 -0.00589 -0.01075 1.87407 A4 1.92123 -0.00070 -0.00774 -0.00110 -0.00883 1.91239 A5 1.91327 0.00018 0.00649 -0.00017 0.00627 1.91954 A6 1.84973 0.00067 -0.00139 0.01999 0.01869 1.86842 A7 1.96559 -0.00080 0.00492 -0.00956 -0.00464 1.96095 A8 1.86364 0.00051 -0.00468 -0.00054 -0.00521 1.85842 A9 1.90103 0.00029 -0.00058 0.00303 0.00243 1.90346 A10 1.91144 0.00037 -0.00479 0.00766 0.00299 1.91443 A11 1.88723 0.00034 -0.00142 0.00538 0.00402 1.89125 A12 1.93548 -0.00073 0.00659 -0.00632 0.00029 1.93577 A13 1.97024 -0.00120 0.00562 -0.01005 -0.00449 1.96575 A14 1.83606 0.00163 -0.01062 0.01197 0.00138 1.83744 A15 1.91073 0.00008 0.00176 0.00031 0.00192 1.91265 A16 1.90461 -0.00007 -0.00773 0.00465 -0.00285 1.90176 A17 1.90194 0.00063 0.00640 0.00336 0.00977 1.91171 A18 1.94013 -0.00111 0.00402 -0.01049 -0.00642 1.93371 A19 1.83620 -0.00170 -0.00495 -0.01413 -0.01908 1.81712 A20 1.83391 0.00197 0.00344 -0.00285 0.00060 1.83450 A21 1.90213 0.00034 0.00003 0.00488 0.00489 1.90702 A22 1.92941 -0.00016 0.00298 -0.00274 0.00005 1.92946 A23 1.93811 -0.00080 -0.00610 0.00511 -0.00061 1.93751 A24 1.96134 -0.00130 -0.00170 -0.00277 -0.00432 1.95702 A25 1.89787 0.00003 0.00084 -0.00138 -0.00030 1.89757 A26 1.84188 -0.00059 -0.00141 -0.00543 -0.00684 1.83504 A27 1.83589 0.00274 0.00388 0.00262 0.00651 1.84240 A28 1.92587 -0.00045 0.00316 -0.00484 -0.00180 1.92407 A29 1.90486 -0.00008 -0.00067 0.00068 -0.00008 1.90477 A30 1.94981 -0.00137 -0.00375 -0.00337 -0.00693 1.94288 A31 1.94776 -0.00106 -0.00459 0.00517 0.00089 1.94865 A32 1.89883 0.00027 0.00154 -0.00023 0.00155 1.90038 A33 1.85054 -0.00097 -0.00006 -0.00854 -0.00859 1.84195 A34 1.90260 -0.00168 0.01010 -0.01078 -0.00068 1.90191 A35 1.90398 -0.00146 0.01042 -0.00870 0.00173 1.90570 D1 -3.05880 0.00018 0.03334 -0.03332 0.00001 -3.05878 D2 1.12576 -0.00013 0.03916 -0.03676 0.00246 1.12822 D3 -0.96534 0.00030 0.03432 -0.03060 0.00375 -0.96158 D4 -0.90390 -0.00040 0.02863 -0.04290 -0.01429 -0.91819 D5 -3.00253 -0.00072 0.03445 -0.04634 -0.01185 -3.01438 D6 1.18956 -0.00029 0.02961 -0.04017 -0.01055 1.17901 D7 1.11919 0.00029 0.02626 -0.02114 0.00504 1.12423 D8 -0.97944 -0.00003 0.03207 -0.02458 0.00749 -0.97195 D9 -3.07054 0.00040 0.02723 -0.01841 0.00878 -3.06176 D10 -2.94343 0.00027 0.04071 0.03634 0.07702 -2.86640 D11 1.26464 -0.00002 0.05335 0.02858 0.08204 1.34667 D12 -0.82153 0.00032 0.05373 0.03408 0.08784 -0.73369 D13 1.17319 0.00024 0.03896 0.04390 0.08275 1.25594 D14 -0.90194 -0.00005 0.05160 0.03615 0.08777 -0.81417 D15 -2.98810 0.00030 0.05197 0.04164 0.09357 -2.89453 D16 -0.85491 -0.00027 0.04120 0.02043 0.06157 -0.79335 D17 -2.93004 -0.00056 0.05384 0.01267 0.06658 -2.86345 D18 1.26698 -0.00021 0.05421 0.01816 0.07239 1.33937 D19 -1.36721 -0.00085 -0.10258 -0.08616 -0.18867 -1.55588 D20 0.80383 -0.00099 -0.10089 -0.10252 -0.20342 0.60040 D21 2.87141 -0.00077 -0.09802 -0.09188 -0.18995 2.68146 D22 -3.07272 -0.00032 0.03322 0.01292 0.04619 -3.02653 D23 -0.99446 -0.00002 0.02859 0.01978 0.04826 -0.94619 D24 1.09047 0.00014 0.03150 0.01946 0.05099 1.14146 D25 -1.00186 0.00006 0.02734 0.01132 0.03873 -0.96313 D26 1.07641 0.00036 0.02271 0.01818 0.04080 1.11721 D27 -3.12185 0.00051 0.02562 0.01787 0.04352 -3.07832 D28 1.10905 -0.00040 0.03182 0.01147 0.04335 1.15240 D29 -3.09587 -0.00010 0.02718 0.01833 0.04542 -3.05045 D30 -1.01094 0.00005 0.03009 0.01801 0.04814 -0.96280 D31 3.02569 -0.00085 -0.07484 -0.07073 -0.14556 2.88013 D32 0.89265 -0.00040 -0.07515 -0.06328 -0.13851 0.75414 D33 -1.18876 -0.00061 -0.07478 -0.07088 -0.14559 -1.33434 D34 -2.99368 -0.00073 0.06413 -0.05992 0.00426 -2.98943 D35 1.18402 -0.00048 0.06445 -0.05486 0.00965 1.19367 D36 -0.90164 -0.00049 0.06100 -0.05204 0.00890 -0.89273 D37 -0.95882 0.00053 0.04951 -0.04810 0.00147 -0.95735 D38 -3.06430 0.00078 0.04983 -0.04303 0.00686 -3.05744 D39 1.13323 0.00077 0.04638 -0.04022 0.00611 1.13934 D40 1.16265 -0.00048 0.05388 -0.05600 -0.00213 1.16051 D41 -0.94283 -0.00023 0.05420 -0.05094 0.00326 -0.93957 D42 -3.02849 -0.00024 0.05075 -0.04812 0.00251 -3.02598 D43 2.97984 -0.00144 -0.08784 -0.12582 -0.21363 2.76622 D44 0.86130 -0.00092 -0.08426 -0.12323 -0.20760 0.65370 D45 -1.23684 -0.00097 -0.09007 -0.12386 -0.21386 -1.45070 D46 3.08323 -0.00003 -0.02161 -0.02703 -0.04871 3.03452 D47 1.02922 -0.00116 -0.02046 -0.03375 -0.05454 0.97469 D48 -1.10097 0.00030 -0.01734 -0.03369 -0.05065 -1.15162 D49 3.02501 -0.00015 -0.02942 -0.03359 -0.06298 2.96203 D50 -1.16853 0.00025 -0.02563 -0.03963 -0.06492 -1.23345 D51 0.96164 -0.00114 -0.02823 -0.03864 -0.06724 0.89441 Item Value Threshold Converged? Maximum Force 0.002744 0.002500 NO RMS Force 0.000920 0.001667 YES Maximum Displacement 0.374666 0.010000 NO RMS Displacement 0.084728 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535165 0.000000 3 C 1.535388 2.532817 0.000000 4 O 1.423613 2.447893 2.418375 0.000000 5 C 2.542254 1.524977 3.897368 2.904986 0.000000 6 O 2.370465 1.422470 2.907169 3.641336 2.410530 7 C 2.547370 3.883146 1.525992 3.061056 5.081246 8 O 2.358709 3.026621 1.431121 2.621427 4.329719 9 O 3.739159 2.347570 4.878910 4.249020 1.431032 10 O 3.744685 4.885026 2.355250 4.225178 6.229846 11 H 1.097687 2.137328 2.171217 2.036685 2.789012 12 H 2.162753 1.102451 2.725290 2.763491 2.144783 13 H 2.166352 2.637936 1.097922 3.350518 4.118466 14 H 1.911272 2.801209 2.337302 0.974527 3.479985 15 H 2.735597 2.156126 4.190427 3.142792 1.102009 16 H 2.841576 2.168198 4.217080 2.644440 1.096287 17 H 3.189926 1.921033 3.833457 4.322582 2.403060 18 H 2.869592 4.149995 2.168416 3.599430 5.253844 19 H 2.715809 4.205789 2.152965 2.696099 5.189516 20 H 3.169481 3.949014 1.933474 3.392876 5.286252 21 H 4.474469 3.205306 5.727396 4.832816 1.970563 22 H 4.472987 5.727576 3.208715 4.802887 7.003721 6 7 8 9 10 6 O 0.000000 7 C 4.158689 0.000000 8 O 3.722063 2.407503 0.000000 9 O 2.690872 6.200641 5.220260 0.000000 10 O 5.043960 1.430760 2.687706 7.227365 0.000000 11 H 2.546399 2.692182 3.307880 4.010296 4.048298 12 H 2.087651 4.211658 2.685610 2.621074 4.978434 13 H 2.468129 2.157412 2.090247 4.846323 2.648974 14 H 4.014093 3.036801 2.000154 4.685857 3.934420 15 H 2.694700 5.138391 4.895851 2.095983 6.415324 16 H 3.361428 5.336194 4.382052 2.105140 6.478317 17 H 0.971973 5.125724 4.502161 2.142555 5.986589 18 H 4.152906 1.100584 3.362872 6.349794 2.098412 19 H 4.766342 1.098786 2.694913 6.449102 2.101042 20 H 4.493280 2.366119 0.972099 6.167595 2.119764 21 H 3.550645 6.982250 6.084449 0.967148 8.077624 22 H 5.909267 1.972961 3.520582 8.071580 0.967320 11 12 13 14 15 11 H 0.000000 12 H 3.049792 0.000000 13 H 2.614661 2.827428 0.000000 14 H 2.775734 2.746794 3.325831 0.000000 15 H 2.532284 3.056779 4.417687 3.931112 0.000000 16 H 3.243706 2.452715 4.662597 3.139565 1.786574 17 H 3.354720 2.402567 3.374796 4.702089 2.755515 18 H 2.589938 4.701768 2.458912 3.825576 5.104146 19 H 2.851746 4.532477 3.059313 2.670321 5.207351 20 H 3.994308 3.615114 2.456004 2.725324 5.805917 21 H 4.627345 3.525614 5.747898 5.342521 2.328172 22 H 4.656043 5.870989 3.566505 4.535421 7.109474 16 17 18 19 20 16 H 0.000000 17 H 3.422272 0.000000 18 H 5.658509 5.114097 0.000000 19 H 5.241677 5.704854 1.789244 0.000000 20 H 5.341824 5.305458 3.397850 2.696295 0.000000 21 H 2.402184 2.962347 7.084646 7.152461 7.043844 22 H 7.205420 6.866119 2.425537 2.312908 2.892570 21 22 21 H 0.000000 22 H 8.891740 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020156 0.365472 -0.453966 2 6 0 1.291099 -0.216846 0.180338 3 6 0 -1.238279 -0.319682 0.097689 4 8 0 -0.072287 1.770874 -0.246663 5 6 0 2.550276 0.521513 -0.261088 6 8 0 1.362460 -1.575865 -0.233660 7 6 0 -2.473219 -0.057398 -0.759506 8 8 0 -1.441696 0.252335 1.393654 9 8 0 3.636276 -0.233643 0.284986 10 8 0 -3.576779 -0.577672 -0.012146 11 1 0 0.090856 0.203871 -1.537388 12 1 0 1.212063 -0.143356 1.277493 13 1 0 -1.065880 -1.401448 0.171812 14 1 0 -0.546236 1.855426 0.600643 15 1 0 2.594840 0.538216 -1.362069 16 1 0 2.539521 1.554328 0.106368 17 1 0 2.272006 -1.854575 -0.034215 18 1 0 -2.375485 -0.562181 -1.732608 19 1 0 -2.571616 1.023910 -0.928094 20 1 0 -2.380184 0.104197 1.599255 21 1 0 4.469558 0.131927 -0.042694 22 1 0 -4.403444 -0.296897 -0.428677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8904641 0.6270051 0.5841460 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.2114835049 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.817952551 A.U. after 11 cycles Convg = 0.7808D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002938716 RMS 0.000869924 Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.68D-01 RLast= 6.39D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00188 0.00232 0.00238 0.00463 0.00810 Eigenvalues --- 0.01333 0.01378 0.01388 0.01441 0.04190 Eigenvalues --- 0.04307 0.04354 0.04774 0.04946 0.05456 Eigenvalues --- 0.05646 0.05753 0.05905 0.05958 0.07194 Eigenvalues --- 0.07267 0.07409 0.10758 0.11509 0.13390 Eigenvalues --- 0.13445 0.15819 0.16000 0.16003 0.16015 Eigenvalues --- 0.16473 0.16584 0.16712 0.17579 0.19468 Eigenvalues --- 0.20183 0.20979 0.22036 0.23383 0.27183 Eigenvalues --- 0.27686 0.27900 0.29866 0.34358 0.34437 Eigenvalues --- 0.34473 0.34581 0.34608 0.34632 0.34740 Eigenvalues --- 0.41137 0.41339 0.41431 0.42018 0.42313 Eigenvalues --- 0.51192 0.51316 0.51328 0.51356 0.51447 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.63905 0.48641 -0.23644 0.00025 0.11073 Cosine: 0.695 > 0.670 Length: 1.423 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.04400750 RMS(Int)= 0.00110694 Iteration 2 RMS(Cart)= 0.00142280 RMS(Int)= 0.00010588 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00010588 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90104 0.00060 0.00485 -0.00402 0.00083 2.90187 R2 2.90146 0.00194 0.00160 0.00399 0.00559 2.90705 R3 2.69024 -0.00068 0.00138 -0.00228 -0.00090 2.68934 R4 2.07433 0.00004 -0.00074 0.00066 -0.00008 2.07425 R5 2.88179 0.00003 0.00301 -0.00213 0.00088 2.88267 R6 2.68808 0.00085 0.00107 0.00064 0.00171 2.68979 R7 2.08333 -0.00030 -0.00132 0.00028 -0.00105 2.08228 R8 2.88371 -0.00063 0.00221 -0.00255 -0.00034 2.88337 R9 2.70443 0.00105 -0.00139 0.00335 0.00196 2.70638 R10 2.07477 -0.00062 -0.00077 -0.00037 -0.00115 2.07363 R11 1.84159 0.00174 -0.00030 0.00340 0.00310 1.84469 R12 2.70426 0.00050 -0.00104 0.00150 0.00046 2.70472 R13 2.08249 -0.00044 -0.00141 0.00007 -0.00134 2.08115 R14 2.07168 0.00005 -0.00047 0.00038 -0.00009 2.07160 R15 1.83676 0.00098 0.00041 0.00164 0.00205 1.83881 R16 2.70374 -0.00018 -0.00106 0.00053 -0.00053 2.70322 R17 2.07980 -0.00056 -0.00066 -0.00107 -0.00173 2.07807 R18 2.07640 0.00005 -0.00109 0.00085 -0.00023 2.07617 R19 1.83700 0.00141 0.00003 0.00267 0.00270 1.83970 R20 1.82765 0.00092 0.00190 -0.00004 0.00186 1.82950 R21 1.82797 0.00101 0.00188 0.00007 0.00195 1.82992 A1 1.93995 0.00116 0.00774 -0.00480 0.00295 1.94290 A2 1.94772 -0.00153 -0.00229 -0.00261 -0.00489 1.94283 A3 1.87407 0.00036 0.00236 -0.00153 0.00083 1.87490 A4 1.91239 0.00077 -0.00034 0.00521 0.00488 1.91727 A5 1.91954 -0.00135 -0.00176 -0.00840 -0.01008 1.90946 A6 1.86842 0.00052 -0.00639 0.01243 0.00609 1.87451 A7 1.96095 -0.00133 0.00438 -0.00892 -0.00452 1.95643 A8 1.85842 0.00170 0.00458 0.00478 0.00937 1.86779 A9 1.90346 0.00012 -0.00092 0.00118 0.00020 1.90366 A10 1.91443 -0.00020 -0.00307 0.00443 0.00155 1.91598 A11 1.89125 0.00050 -0.00205 0.00233 0.00034 1.89159 A12 1.93577 -0.00082 -0.00316 -0.00397 -0.00711 1.92866 A13 1.96575 -0.00223 0.00400 -0.01050 -0.00640 1.95935 A14 1.83744 0.00294 0.00250 0.01639 0.01898 1.85643 A15 1.91265 0.00027 -0.00085 0.00095 -0.00003 1.91261 A16 1.90176 -0.00034 -0.00011 0.00209 0.00227 1.90403 A17 1.91171 0.00087 -0.00345 0.00131 -0.00215 1.90956 A18 1.93371 -0.00152 -0.00231 -0.01015 -0.01247 1.92124 A19 1.81712 -0.00013 0.00567 -0.00690 -0.00122 1.81590 A20 1.83450 0.00224 0.00882 0.00001 0.00886 1.84336 A21 1.90702 -0.00006 0.00022 0.00149 0.00171 1.90873 A22 1.92946 -0.00066 0.00092 -0.00401 -0.00326 1.92619 A23 1.93751 -0.00092 -0.00469 0.00228 -0.00205 1.93546 A24 1.95702 -0.00079 -0.00553 0.00124 -0.00415 1.95286 A25 1.89757 0.00022 -0.00005 -0.00100 -0.00084 1.89673 A26 1.83504 0.00033 0.00237 -0.00140 0.00097 1.83601 A27 1.84240 0.00164 0.00674 0.00092 0.00767 1.85007 A28 1.92407 -0.00036 0.00157 -0.00190 -0.00046 1.92361 A29 1.90477 -0.00002 0.00172 -0.00243 -0.00078 1.90399 A30 1.94288 0.00009 -0.00350 0.00706 0.00371 1.94659 A31 1.94865 -0.00137 -0.00630 -0.00235 -0.00833 1.94032 A32 1.90038 0.00004 -0.00047 -0.00143 -0.00168 1.89870 A33 1.84195 -0.00063 0.00265 -0.00616 -0.00350 1.83844 A34 1.90191 -0.00132 -0.00274 -0.00643 -0.00917 1.89274 A35 1.90570 -0.00172 -0.00356 -0.00708 -0.01064 1.89506 D1 -3.05878 -0.00040 0.00504 -0.01066 -0.00570 -3.06449 D2 1.12822 -0.00048 0.00294 -0.01401 -0.01104 1.11718 D3 -0.96158 -0.00053 0.00465 -0.01264 -0.00802 -0.96961 D4 -0.91819 0.00034 0.00852 -0.00925 -0.00079 -0.91898 D5 -3.01438 0.00026 0.00643 -0.01260 -0.00612 -3.02050 D6 1.17901 0.00021 0.00813 -0.01123 -0.00310 1.17590 D7 1.12423 0.00034 0.00099 0.00341 0.00437 1.12861 D8 -0.97195 0.00026 -0.00111 0.00006 -0.00096 -0.97291 D9 -3.06176 0.00020 0.00059 0.00143 0.00206 -3.05970 D10 -2.86640 -0.00025 -0.03638 0.03190 -0.00458 -2.87098 D11 1.34667 -0.00047 -0.04060 0.02480 -0.01574 1.33094 D12 -0.73369 -0.00047 -0.03875 0.02709 -0.01169 -0.74538 D13 1.25594 0.00036 -0.03860 0.03486 -0.00383 1.25211 D14 -0.81417 0.00013 -0.04282 0.02776 -0.01499 -0.82916 D15 -2.89453 0.00014 -0.04097 0.03005 -0.01094 -2.90547 D16 -0.79335 0.00007 -0.02972 0.02160 -0.00816 -0.80151 D17 -2.86345 -0.00016 -0.03394 0.01450 -0.01932 -2.88277 D18 1.33937 -0.00016 -0.03209 0.01679 -0.01527 1.32410 D19 -1.55588 0.00032 0.05468 -0.01683 0.03782 -1.51806 D20 0.60040 0.00130 0.06275 -0.02107 0.04167 0.64207 D21 2.68146 0.00041 0.05685 -0.02105 0.03584 2.71730 D22 -3.02653 -0.00051 -0.01389 0.00938 -0.00447 -3.03100 D23 -0.94619 -0.00039 -0.01379 0.01281 -0.00108 -0.94727 D24 1.14146 -0.00056 -0.01312 0.01006 -0.00304 1.13841 D25 -0.96313 0.00065 -0.00733 0.01268 0.00542 -0.95770 D26 1.11721 0.00077 -0.00723 0.01611 0.00881 1.12603 D27 -3.07832 0.00060 -0.00656 0.01336 0.00685 -3.07147 D28 1.15240 -0.00017 -0.01411 0.01194 -0.00212 1.15028 D29 -3.05045 -0.00004 -0.01400 0.01538 0.00128 -3.04918 D30 -0.96280 -0.00021 -0.01334 0.01262 -0.00069 -0.96349 D31 2.88013 -0.00024 0.04668 -0.03288 0.01379 2.89391 D32 0.75414 0.00045 0.04026 -0.02754 0.01265 0.76678 D33 -1.33434 0.00047 0.04637 -0.03077 0.01569 -1.31865 D34 -2.98943 0.00002 0.00470 0.08042 0.08518 -2.90424 D35 1.19367 -0.00086 0.00391 0.07247 0.07643 1.27010 D36 -0.89273 -0.00068 0.00243 0.07688 0.07925 -0.81349 D37 -0.95735 0.00212 0.01045 0.09577 0.10628 -0.85108 D38 -3.05744 0.00124 0.00966 0.08782 0.09752 -2.95992 D39 1.13934 0.00141 0.00818 0.09223 0.10034 1.23968 D40 1.16051 0.00058 0.00563 0.08543 0.09108 1.25159 D41 -0.93957 -0.00030 0.00483 0.07748 0.08232 -0.85725 D42 -3.02598 -0.00012 0.00336 0.08189 0.08514 -2.94084 D43 2.76622 -0.00022 0.07060 -0.04494 0.02561 2.79182 D44 0.65370 0.00093 0.06398 -0.04291 0.02107 0.67478 D45 -1.45070 0.00101 0.06949 -0.03955 0.02999 -1.42071 D46 3.03452 -0.00003 0.01648 -0.02499 -0.00858 3.02594 D47 0.97469 -0.00078 0.01350 -0.02793 -0.01471 0.95997 D48 -1.15162 0.00015 0.01952 -0.02916 -0.00928 -1.16090 D49 2.96203 -0.00035 0.02031 -0.03330 -0.01299 2.94904 D50 -1.23345 0.00026 0.02408 -0.03120 -0.00679 -1.24024 D51 0.89441 -0.00059 0.01781 -0.02968 -0.01220 0.88220 Item Value Threshold Converged? Maximum Force 0.002939 0.002500 NO RMS Force 0.000870 0.001667 YES Maximum Displacement 0.177648 0.010000 NO RMS Displacement 0.044083 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535603 0.000000 3 C 1.538346 2.538176 0.000000 4 O 1.423138 2.443810 2.424608 0.000000 5 C 2.539148 1.525442 3.900306 2.895093 0.000000 6 O 2.379788 1.423377 2.916184 3.645685 2.412960 7 C 2.544234 3.884248 1.525812 3.059349 5.075318 8 O 2.378890 3.041638 1.432157 2.660147 4.352509 9 O 3.743670 2.356066 4.893204 4.241230 1.431276 10 O 3.740033 4.899739 2.361714 4.184601 6.230469 11 H 1.097645 2.138304 2.166400 2.040708 2.787810 12 H 2.162871 1.101897 2.734359 2.757232 2.145033 13 H 2.168475 2.648645 1.097316 3.355731 4.125964 14 H 1.911131 2.778658 2.357667 0.976166 3.448394 15 H 2.733034 2.157261 4.191002 3.135454 1.101298 16 H 2.833361 2.166214 4.215930 2.627111 1.096241 17 H 3.199859 1.923257 3.841680 4.325689 2.411878 18 H 2.900789 4.172364 2.167238 3.644244 5.282020 19 H 2.676707 4.175256 2.152142 2.668542 5.140183 20 H 3.189243 3.960409 1.932947 3.441543 5.307630 21 H 4.469675 3.208930 5.733967 4.815053 1.965377 22 H 4.453651 5.729108 3.209423 4.744671 6.985601 6 7 8 9 10 6 O 0.000000 7 C 4.171862 0.000000 8 O 3.722666 2.410130 0.000000 9 O 2.700533 6.207529 5.246247 0.000000 10 O 5.098864 1.430480 2.640901 7.253927 0.000000 11 H 2.558666 2.680971 3.321251 4.015383 4.049444 12 H 2.083012 4.216946 2.701339 2.629852 4.988926 13 H 2.478913 2.155227 2.081880 4.870358 2.699814 14 H 4.003627 3.066547 2.050490 4.652962 3.909044 15 H 2.702472 5.129202 4.917496 2.094211 6.417666 16 H 3.361798 5.323188 4.408399 2.102448 6.453077 17 H 0.973056 5.139098 4.499421 2.156627 6.040980 18 H 4.175462 1.099667 3.358685 6.381971 2.100049 19 H 4.743906 1.098662 2.745067 6.413304 2.094891 20 H 4.484505 2.374200 0.973527 6.190863 2.057613 21 H 3.557584 6.977399 6.109074 0.968131 8.091571 22 H 5.954466 1.966386 3.484901 8.081408 0.968354 11 12 13 14 15 11 H 0.000000 12 H 3.050074 0.000000 13 H 2.602801 2.848108 0.000000 14 H 2.784775 2.714799 3.341635 0.000000 15 H 2.531850 3.057020 4.418669 3.909348 0.000000 16 H 3.238692 2.450547 4.667563 3.097096 1.785422 17 H 3.372213 2.392731 3.386688 4.682688 2.774789 18 H 2.624558 4.719260 2.427528 3.887504 5.136348 19 H 2.784103 4.522603 3.052307 2.709203 5.142292 20 H 4.004935 3.630119 2.433937 2.798232 5.825065 21 H 4.620761 3.534156 5.764750 5.301991 2.314434 22 H 4.638731 5.872350 3.608215 4.502188 7.090121 16 17 18 19 20 16 H 0.000000 17 H 3.426997 0.000000 18 H 5.685478 5.139577 0.000000 19 H 5.190650 5.681960 1.787322 0.000000 20 H 5.371360 5.292796 3.377619 2.784201 0.000000 21 H 2.395886 2.979288 7.108980 7.098809 7.066558 22 H 7.159367 6.911913 2.422840 2.293184 2.860300 21 22 21 H 0.000000 22 H 8.885416 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020033 0.367634 -0.444388 2 6 0 1.294725 -0.223028 0.175574 3 6 0 -1.238641 -0.345542 0.078708 4 8 0 -0.077235 1.765232 -0.194227 5 6 0 2.545609 0.540722 -0.247451 6 8 0 1.383909 -1.574125 -0.263269 7 6 0 -2.466726 -0.053726 -0.778469 8 8 0 -1.462939 0.151277 1.403070 9 8 0 3.648550 -0.205716 0.276859 10 8 0 -3.593616 -0.496266 -0.016530 11 1 0 0.090323 0.232837 -1.531454 12 1 0 1.215092 -0.178338 1.273681 13 1 0 -1.062810 -1.428302 0.107287 14 1 0 -0.521390 1.820238 0.673299 15 1 0 2.590367 0.587748 -1.346835 16 1 0 2.519799 1.563268 0.146857 17 1 0 2.293542 -1.850258 -0.055526 18 1 0 -2.394930 -0.585035 -1.738586 19 1 0 -2.519683 1.025980 -0.974656 20 1 0 -2.398142 -0.039581 1.594698 21 1 0 4.469110 0.185193 -0.056532 22 1 0 -4.400641 -0.173330 -0.443297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9187695 0.6231119 0.5824949 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.6576407705 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.818227648 A.U. after 11 cycles Convg = 0.3710D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001733988 RMS 0.000468136 Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.52D-01 RLast= 2.89D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00209 0.00233 0.00266 0.00466 0.00883 Eigenvalues --- 0.01295 0.01348 0.01387 0.01434 0.04217 Eigenvalues --- 0.04314 0.04387 0.04779 0.04937 0.05430 Eigenvalues --- 0.05693 0.05889 0.05928 0.06082 0.07098 Eigenvalues --- 0.07234 0.07639 0.10816 0.11517 0.13402 Eigenvalues --- 0.13440 0.15458 0.15860 0.16001 0.16020 Eigenvalues --- 0.16176 0.16630 0.17060 0.18248 0.18517 Eigenvalues --- 0.19587 0.20731 0.22209 0.23144 0.27400 Eigenvalues --- 0.27720 0.28912 0.29823 0.34358 0.34437 Eigenvalues --- 0.34469 0.34572 0.34593 0.34624 0.34742 Eigenvalues --- 0.41133 0.41306 0.41802 0.42056 0.42317 Eigenvalues --- 0.50823 0.51282 0.51330 0.51358 0.51393 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.56584 0.34322 -0.00928 -0.00905 0.07455 DIIS coeff's: 0.03473 Cosine: 0.833 > 0.500 Length: 0.954 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02383661 RMS(Int)= 0.00043037 Iteration 2 RMS(Cart)= 0.00055166 RMS(Int)= 0.00003231 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90187 0.00015 0.00051 0.00023 0.00074 2.90261 R2 2.90705 -0.00173 -0.00211 -0.00143 -0.00354 2.90351 R3 2.68934 -0.00079 0.00122 -0.00203 -0.00082 2.68852 R4 2.07425 0.00009 -0.00046 0.00047 0.00001 2.07426 R5 2.88267 -0.00043 0.00072 -0.00210 -0.00138 2.88129 R6 2.68979 0.00001 0.00029 0.00046 0.00075 2.69054 R7 2.08228 0.00010 -0.00034 0.00029 -0.00005 2.08223 R8 2.88337 0.00119 0.00105 0.00019 0.00125 2.88461 R9 2.70638 -0.00124 -0.00128 -0.00036 -0.00164 2.70474 R10 2.07363 0.00008 0.00040 -0.00044 -0.00004 2.07359 R11 1.84469 0.00023 -0.00099 0.00138 0.00038 1.84507 R12 2.70472 0.00045 -0.00056 0.00161 0.00105 2.70577 R13 2.08115 -0.00001 -0.00032 0.00009 -0.00023 2.08092 R14 2.07160 0.00012 -0.00004 0.00051 0.00047 2.07207 R15 1.83881 -0.00017 -0.00034 0.00011 -0.00023 1.83858 R16 2.70322 0.00056 -0.00010 0.00103 0.00093 2.70415 R17 2.07807 -0.00005 0.00018 -0.00024 -0.00006 2.07801 R18 2.07617 0.00023 -0.00049 0.00082 0.00034 2.07651 R19 1.83970 0.00010 -0.00073 0.00082 0.00009 1.83979 R20 1.82950 -0.00002 0.00033 -0.00002 0.00032 1.82982 R21 1.82992 -0.00017 0.00027 -0.00010 0.00017 1.83010 A1 1.94290 0.00091 0.00136 0.00328 0.00464 1.94754 A2 1.94283 -0.00006 0.00022 -0.00237 -0.00214 1.94069 A3 1.87490 0.00005 0.00110 0.00330 0.00441 1.87931 A4 1.91727 -0.00085 -0.00102 -0.00084 -0.00187 1.91541 A5 1.90946 -0.00031 0.00194 -0.00615 -0.00419 1.90526 A6 1.87451 0.00025 -0.00373 0.00272 -0.00102 1.87349 A7 1.95643 -0.00008 0.00263 -0.00299 -0.00033 1.95610 A8 1.86779 0.00045 -0.00042 0.00481 0.00439 1.87219 A9 1.90366 -0.00009 -0.00018 -0.00015 -0.00035 1.90330 A10 1.91598 -0.00036 -0.00077 -0.00087 -0.00158 1.91440 A11 1.89159 0.00013 -0.00044 -0.00015 -0.00057 1.89102 A12 1.92866 -0.00005 -0.00093 -0.00065 -0.00157 1.92710 A13 1.95935 -0.00046 0.00298 -0.00722 -0.00415 1.95520 A14 1.85643 -0.00133 -0.00302 -0.00104 -0.00401 1.85242 A15 1.91261 0.00025 -0.00086 0.00098 0.00010 1.91271 A16 1.90403 0.00095 0.00087 0.00100 0.00194 1.90597 A17 1.90956 0.00020 -0.00203 0.00490 0.00287 1.91243 A18 1.92124 0.00038 0.00192 0.00129 0.00319 1.92442 A19 1.81590 0.00045 0.00314 0.00045 0.00359 1.81949 A20 1.84336 0.00013 0.00096 0.00134 0.00230 1.84567 A21 1.90873 0.00002 0.00009 -0.00037 -0.00027 1.90846 A22 1.92619 -0.00005 0.00108 -0.00161 -0.00059 1.92560 A23 1.93546 -0.00014 -0.00037 -0.00126 -0.00151 1.93395 A24 1.95286 -0.00000 -0.00189 0.00181 -0.00005 1.95282 A25 1.89673 0.00004 0.00002 0.00005 0.00013 1.89686 A26 1.83601 -0.00007 0.00059 0.00028 0.00087 1.83688 A27 1.85007 0.00121 0.00080 0.00321 0.00402 1.85409 A28 1.92361 -0.00035 -0.00005 -0.00132 -0.00139 1.92222 A29 1.90399 0.00013 0.00170 0.00050 0.00218 1.90617 A30 1.94659 -0.00086 -0.00370 0.00051 -0.00314 1.94345 A31 1.94032 -0.00026 0.00108 -0.00242 -0.00126 1.93906 A32 1.89870 0.00015 0.00012 -0.00043 -0.00025 1.89845 A33 1.83844 -0.00070 0.00208 -0.00424 -0.00217 1.83628 A34 1.89274 -0.00003 -0.00098 -0.00039 -0.00137 1.89137 A35 1.89506 0.00032 -0.00065 -0.00021 -0.00086 1.89420 D1 -3.06449 0.00015 -0.00508 0.01000 0.00490 -3.05959 D2 1.11718 0.00035 -0.00554 0.00972 0.00418 1.12136 D3 -0.96961 0.00020 -0.00408 0.00782 0.00373 -0.96587 D4 -0.91898 -0.00034 -0.00528 0.00957 0.00428 -0.91470 D5 -3.02050 -0.00014 -0.00574 0.00928 0.00357 -3.01693 D6 1.17590 -0.00029 -0.00427 0.00739 0.00312 1.17902 D7 1.12861 -0.00003 -0.00900 0.01352 0.00451 1.13311 D8 -0.97291 0.00016 -0.00946 0.01324 0.00379 -0.96912 D9 -3.05970 0.00002 -0.00800 0.01134 0.00335 -3.05635 D10 -2.87098 -0.00022 -0.01998 -0.00366 -0.02367 -2.89465 D11 1.33094 -0.00027 -0.02106 -0.00013 -0.02118 1.30975 D12 -0.74538 -0.00010 -0.02114 -0.00159 -0.02274 -0.76812 D13 1.25211 -0.00018 -0.02052 -0.00231 -0.02283 1.22928 D14 -0.82916 -0.00023 -0.02159 0.00122 -0.02035 -0.84950 D15 -2.90547 -0.00005 -0.02168 -0.00024 -0.02190 -2.92737 D16 -0.80151 0.00020 -0.01655 -0.00147 -0.01804 -0.81955 D17 -2.88277 0.00015 -0.01763 0.00206 -0.01556 -2.89833 D18 1.32410 0.00032 -0.01771 0.00060 -0.01711 1.30699 D19 -1.51806 0.00005 0.02545 0.01111 0.03655 -1.48151 D20 0.64207 0.00057 0.02661 0.01306 0.03968 0.68175 D21 2.71730 -0.00013 0.02621 0.00680 0.03302 2.75032 D22 -3.03100 -0.00008 -0.01144 0.00520 -0.00623 -3.03723 D23 -0.94727 -0.00016 -0.01110 0.00427 -0.00686 -0.95414 D24 1.13841 -0.00013 -0.01035 0.00311 -0.00724 1.13118 D25 -0.95770 0.00019 -0.01076 0.00875 -0.00199 -0.95969 D26 1.12603 0.00012 -0.01043 0.00783 -0.00262 1.12340 D27 -3.07147 0.00015 -0.00968 0.00666 -0.00300 -3.07447 D28 1.15028 -0.00000 -0.01256 0.00735 -0.00520 1.14508 D29 -3.04918 -0.00008 -0.01223 0.00642 -0.00583 -3.05501 D30 -0.96349 -0.00005 -0.01148 0.00526 -0.00621 -0.96970 D31 2.89391 -0.00000 0.02756 -0.00755 0.01999 2.91390 D32 0.76678 0.00002 0.02500 -0.00637 0.01862 0.78540 D33 -1.31865 0.00013 0.02649 -0.00523 0.02130 -1.29735 D34 -2.90424 -0.00013 -0.05419 0.00710 -0.04708 -2.95133 D35 1.27010 0.00037 -0.05024 0.00529 -0.04495 1.22515 D36 -0.81349 0.00032 -0.05142 0.00630 -0.04515 -0.85864 D37 -0.85108 -0.00145 -0.05539 0.00208 -0.05330 -0.90438 D38 -2.95992 -0.00095 -0.05144 0.00027 -0.05117 -3.01109 D39 1.23968 -0.00100 -0.05262 0.00129 -0.05136 1.18831 D40 1.25159 -0.00028 -0.05370 0.00725 -0.04643 1.20516 D41 -0.85725 0.00022 -0.04976 0.00544 -0.04430 -0.90155 D42 -2.94084 0.00017 -0.05094 0.00646 -0.04450 -2.98533 D43 2.79182 -0.00058 0.03233 -0.02171 0.01055 2.80238 D44 0.67478 0.00023 0.02976 -0.01303 0.01677 0.69155 D45 -1.42071 -0.00085 0.03048 -0.02046 0.01005 -1.41065 D46 3.02594 -0.00020 0.01442 -0.02004 -0.00565 3.02029 D47 0.95997 -0.00023 0.01393 -0.01973 -0.00588 0.95409 D48 -1.16090 -0.00018 0.01510 -0.02016 -0.00495 -1.16585 D49 2.94904 0.00005 0.01932 -0.02331 -0.00398 2.94505 D50 -1.24024 -0.00010 0.01761 -0.02263 -0.00493 -1.24518 D51 0.88220 -0.00068 0.01630 -0.02452 -0.00831 0.87389 Item Value Threshold Converged? Maximum Force 0.001734 0.002500 YES RMS Force 0.000468 0.001667 YES Maximum Displacement 0.108840 0.010000 NO RMS Displacement 0.023868 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535995 0.000000 3 C 1.536472 2.540969 0.000000 4 O 1.422705 2.442008 2.421113 0.000000 5 C 2.538585 1.524714 3.900420 2.889868 0.000000 6 O 2.384275 1.423773 2.927796 3.647274 2.411333 7 C 2.539671 3.887448 1.526471 3.038416 5.072487 8 O 2.373115 3.027108 1.431288 2.661495 4.337236 9 O 3.745677 2.357964 4.898186 4.236316 1.431833 10 O 3.744721 4.906666 2.366202 4.197254 6.235705 11 H 1.097649 2.141960 2.161670 2.039594 2.793298 12 H 2.162933 1.101870 2.736722 2.756326 2.143953 13 H 2.166885 2.661409 1.097298 3.354907 4.135549 14 H 1.913427 2.761473 2.371317 0.976370 3.419762 15 H 2.734974 2.156332 4.192692 3.134410 1.101177 16 H 2.828851 2.165332 4.210766 2.616505 1.096491 17 H 3.205589 1.924123 3.849047 4.327665 2.417999 18 H 2.873069 4.167477 2.166784 3.588887 5.261512 19 H 2.691964 4.187271 2.154452 2.654069 5.150917 20 H 3.184976 3.947299 1.930714 3.443114 5.293699 21 H 4.469686 3.209552 5.736745 4.808424 1.965075 22 H 4.457070 5.735048 3.212480 4.749486 6.988834 6 7 8 9 10 6 O 0.000000 7 C 4.195786 0.000000 8 O 3.712914 2.411643 0.000000 9 O 2.702337 6.213192 5.228910 0.000000 10 O 5.106879 1.430973 2.676837 7.262871 0.000000 11 H 2.566231 2.677997 3.316251 4.024627 4.042168 12 H 2.082228 4.216013 2.682475 2.628866 5.000275 13 H 2.498430 2.157893 2.083368 4.889523 2.683952 14 H 3.997177 3.071648 2.065524 4.620897 3.957901 15 H 2.698957 5.131271 4.907613 2.093540 6.421473 16 H 3.360705 5.306828 4.391925 2.103096 6.457005 17 H 0.972935 5.160827 4.479146 2.164062 6.045266 18 H 4.205842 1.099635 3.362217 6.380859 2.098263 19 H 4.781034 1.098840 2.724191 6.427012 2.094575 20 H 4.476821 2.380197 0.973575 6.174285 2.104080 21 H 3.556749 6.979141 6.092175 0.968299 8.098189 22 H 5.967794 1.966313 3.511064 8.089260 0.968446 11 12 13 14 15 11 H 0.000000 12 H 3.052428 0.000000 13 H 2.591062 2.866635 0.000000 14 H 2.790607 2.692296 3.356186 0.000000 15 H 2.540216 3.056100 4.423254 3.891650 0.000000 16 H 3.238758 2.451196 4.673961 3.058123 1.785609 17 H 3.387635 2.384096 3.403263 4.667112 2.783783 18 H 2.586590 4.717288 2.444427 3.866621 5.113369 19 H 2.822956 4.515958 3.058328 2.703357 5.171128 20 H 4.002066 3.610933 2.430063 2.817263 5.817689 21 H 4.627197 3.534217 5.780580 5.267937 2.310588 22 H 4.634810 5.879143 3.596887 4.541945 7.094901 16 17 18 19 20 16 H 0.000000 17 H 3.431843 0.000000 18 H 5.645405 5.172140 0.000000 19 H 5.180674 5.716238 1.787280 0.000000 20 H 5.355016 5.273484 3.394151 2.760312 0.000000 21 H 2.397314 2.986831 7.098916 7.111449 7.050410 22 H 7.157013 6.922121 2.422019 2.289329 2.894863 21 22 21 H 0.000000 22 H 8.890536 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016324 0.367731 -0.441346 2 6 0 1.293459 -0.228644 0.169019 3 6 0 -1.243155 -0.344409 0.075681 4 8 0 -0.077380 1.762485 -0.176827 5 6 0 2.541396 0.542456 -0.246683 6 8 0 1.388966 -1.575351 -0.283072 7 6 0 -2.474417 -0.010413 -0.762505 8 8 0 -1.443471 0.122993 1.413587 9 8 0 3.649009 -0.201876 0.272268 10 8 0 -3.600504 -0.514612 -0.037662 11 1 0 0.078441 0.244669 -1.530304 12 1 0 1.215894 -0.196635 1.267689 13 1 0 -1.079696 -1.429459 0.072698 14 1 0 -0.486922 1.812279 0.708099 15 1 0 2.587296 0.597096 -1.345545 16 1 0 2.510311 1.562368 0.154696 17 1 0 2.294062 -1.855778 -0.062240 18 1 0 -2.395048 -0.477789 -1.754703 19 1 0 -2.541051 1.079072 -0.889118 20 1 0 -2.376101 -0.070722 1.614896 21 1 0 4.466588 0.193926 -0.063152 22 1 0 -4.408376 -0.168452 -0.444360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9149052 0.6226582 0.5821402 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.4809731103 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.818327376 A.U. after 10 cycles Convg = 0.4192D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000764165 RMS 0.000206100 Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.26D-01 RLast= 1.76D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00217 0.00234 0.00350 0.00451 0.00781 Eigenvalues --- 0.01084 0.01352 0.01387 0.01451 0.04221 Eigenvalues --- 0.04337 0.04375 0.04788 0.04914 0.05422 Eigenvalues --- 0.05653 0.05887 0.05930 0.06091 0.07188 Eigenvalues --- 0.07272 0.07732 0.10909 0.11573 0.13446 Eigenvalues --- 0.13561 0.15817 0.15839 0.16006 0.16095 Eigenvalues --- 0.16255 0.16675 0.17221 0.18117 0.19482 Eigenvalues --- 0.19940 0.20850 0.22242 0.24031 0.27382 Eigenvalues --- 0.27863 0.29163 0.31805 0.34363 0.34437 Eigenvalues --- 0.34537 0.34572 0.34614 0.34708 0.34924 Eigenvalues --- 0.41063 0.41404 0.41705 0.42046 0.42285 Eigenvalues --- 0.51075 0.51273 0.51330 0.51356 0.51479 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.99186 0.04260 0.07287 -0.06222 -0.09132 DIIS coeff's: 0.05565 -0.00945 Cosine: 0.978 > 0.500 Length: 1.162 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01361216 RMS(Int)= 0.00016720 Iteration 2 RMS(Cart)= 0.00017899 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000867 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90261 -0.00036 -0.00031 -0.00040 -0.00071 2.90190 R2 2.90351 -0.00045 0.00100 -0.00124 -0.00024 2.90327 R3 2.68852 -0.00020 -0.00068 -0.00085 -0.00154 2.68698 R4 2.07426 -0.00004 0.00021 -0.00006 0.00015 2.07441 R5 2.88129 -0.00002 0.00018 0.00001 0.00020 2.88149 R6 2.69054 -0.00035 -0.00043 -0.00045 -0.00088 2.68966 R7 2.08223 0.00014 0.00019 0.00011 0.00030 2.08253 R8 2.88461 -0.00064 0.00039 -0.00149 -0.00109 2.88352 R9 2.70474 -0.00024 0.00047 -0.00077 -0.00030 2.70444 R10 2.07359 0.00019 -0.00012 0.00022 0.00010 2.07369 R11 1.84507 -0.00032 0.00044 0.00006 0.00050 1.84557 R12 2.70577 0.00007 -0.00014 0.00057 0.00043 2.70621 R13 2.08092 0.00003 0.00010 -0.00022 -0.00011 2.08081 R14 2.07207 -0.00003 -0.00019 -0.00001 -0.00020 2.07186 R15 1.83858 -0.00019 0.00032 -0.00011 0.00021 1.83879 R16 2.70415 0.00014 -0.00019 0.00053 0.00034 2.70449 R17 2.07801 0.00016 -0.00021 0.00008 -0.00013 2.07788 R18 2.07651 -0.00012 0.00017 -0.00034 -0.00017 2.07633 R19 1.83979 0.00000 0.00045 0.00053 0.00097 1.84076 R20 1.82982 -0.00021 -0.00016 0.00003 -0.00013 1.82969 R21 1.83010 -0.00023 -0.00014 -0.00005 -0.00018 1.82991 A1 1.94754 -0.00019 -0.00165 0.00172 0.00007 1.94761 A2 1.94069 0.00036 0.00075 -0.00024 0.00051 1.94120 A3 1.87931 -0.00008 -0.00107 0.00131 0.00024 1.87955 A4 1.91541 -0.00028 -0.00092 -0.00215 -0.00307 1.91234 A5 1.90526 0.00030 0.00086 -0.00036 0.00050 1.90576 A6 1.87349 -0.00009 0.00222 -0.00030 0.00192 1.87541 A7 1.95610 0.00023 -0.00089 0.00053 -0.00036 1.95574 A8 1.87219 -0.00033 -0.00073 0.00029 -0.00044 1.87174 A9 1.90330 -0.00004 0.00031 -0.00026 0.00005 1.90335 A10 1.91440 0.00006 0.00054 -0.00060 -0.00007 1.91433 A11 1.89102 -0.00003 0.00044 0.00099 0.00143 1.89244 A12 1.92710 0.00011 0.00035 -0.00100 -0.00065 1.92644 A13 1.95520 0.00023 -0.00079 -0.00176 -0.00255 1.95265 A14 1.85242 -0.00032 -0.00016 -0.00129 -0.00146 1.85096 A15 1.91271 0.00005 0.00040 0.00175 0.00216 1.91487 A16 1.90597 -0.00008 -0.00023 -0.00145 -0.00170 1.90427 A17 1.91243 -0.00006 0.00143 0.00167 0.00311 1.91553 A18 1.92442 0.00018 -0.00073 0.00100 0.00027 1.92470 A19 1.81949 -0.00017 -0.00237 -0.00018 -0.00254 1.81695 A20 1.84567 -0.00052 -0.00087 0.00025 -0.00063 1.84504 A21 1.90846 0.00009 0.00032 0.00106 0.00137 1.90983 A22 1.92560 0.00026 -0.00009 0.00101 0.00093 1.92653 A23 1.93395 0.00020 0.00036 -0.00067 -0.00033 1.93362 A24 1.95282 0.00005 0.00031 -0.00190 -0.00159 1.95122 A25 1.89686 -0.00007 0.00000 0.00032 0.00030 1.89716 A26 1.83688 -0.00034 -0.00078 -0.00173 -0.00251 1.83437 A27 1.85409 -0.00076 -0.00021 -0.00063 -0.00084 1.85325 A28 1.92222 0.00022 -0.00016 0.00056 0.00041 1.92263 A29 1.90617 -0.00007 -0.00041 -0.00020 -0.00060 1.90557 A30 1.94345 0.00020 0.00007 -0.00038 -0.00033 1.94313 A31 1.93906 0.00039 0.00048 -0.00031 0.00014 1.93920 A32 1.89845 0.00001 0.00024 0.00093 0.00116 1.89960 A33 1.83628 0.00012 -0.00106 -0.00065 -0.00171 1.83457 A34 1.89137 0.00005 0.00026 -0.00093 -0.00066 1.89071 A35 1.89420 0.00009 0.00052 -0.00086 -0.00034 1.89386 D1 -3.05959 0.00008 0.00117 -0.01435 -0.01317 -3.07276 D2 1.12136 0.00008 0.00154 -0.01412 -0.01258 1.10878 D3 -0.96587 0.00017 0.00137 -0.01295 -0.01158 -0.97745 D4 -0.91470 -0.00016 -0.00066 -0.01607 -0.01673 -0.93143 D5 -3.01693 -0.00016 -0.00029 -0.01584 -0.01614 -3.03307 D6 1.17902 -0.00008 -0.00046 -0.01467 -0.01513 1.16388 D7 1.13311 -0.00012 0.00179 -0.01577 -0.01398 1.11914 D8 -0.96912 -0.00012 0.00216 -0.01554 -0.01339 -0.98250 D9 -3.05635 -0.00003 0.00199 -0.01437 -0.01239 -3.06874 D10 -2.89465 -0.00006 0.00441 -0.00528 -0.00086 -2.89551 D11 1.30975 0.00012 0.00526 -0.00173 0.00352 1.31328 D12 -0.76812 0.00006 0.00600 -0.00311 0.00288 -0.76523 D13 1.22928 -0.00018 0.00527 -0.00463 0.00064 1.22992 D14 -0.84950 -0.00001 0.00612 -0.00109 0.00502 -0.84449 D15 -2.92737 -0.00006 0.00685 -0.00247 0.00438 -2.92299 D16 -0.81955 -0.00008 0.00261 -0.00282 -0.00020 -0.81975 D17 -2.89833 0.00009 0.00346 0.00072 0.00418 -2.89415 D18 1.30699 0.00003 0.00420 -0.00066 0.00354 1.31053 D19 -1.48151 -0.00003 -0.02405 0.01010 -0.01394 -1.49545 D20 0.68175 -0.00022 -0.02629 0.01061 -0.01567 0.66608 D21 2.75032 -0.00007 -0.02448 0.00883 -0.01566 2.73466 D22 -3.03723 0.00005 0.00694 -0.00894 -0.00201 -3.03924 D23 -0.95414 0.00004 0.00699 -0.00903 -0.00204 -0.95617 D24 1.13118 0.00016 0.00714 -0.00736 -0.00023 1.13095 D25 -0.95969 -0.00017 0.00580 -0.00863 -0.00283 -0.96253 D26 1.12340 -0.00019 0.00586 -0.00873 -0.00286 1.12054 D27 -3.07447 -0.00006 0.00601 -0.00706 -0.00106 -3.07552 D28 1.14508 -0.00002 0.00681 -0.00960 -0.00279 1.14228 D29 -3.05501 -0.00004 0.00687 -0.00970 -0.00282 -3.05783 D30 -0.96970 0.00009 0.00701 -0.00803 -0.00102 -0.97071 D31 2.91390 0.00001 -0.01879 0.00024 -0.01855 2.89534 D32 0.78540 -0.00011 -0.01758 -0.00024 -0.01781 0.76760 D33 -1.29735 -0.00017 -0.01865 -0.00046 -0.01912 -1.31647 D34 -2.95133 0.00015 0.00702 0.00901 0.01602 -2.93531 D35 1.22515 0.00025 0.00716 0.00953 0.01669 1.24183 D36 -0.85864 0.00014 0.00721 0.00818 0.01539 -0.84324 D37 -0.90438 -0.00017 0.00619 0.00545 0.01163 -0.89275 D38 -3.01109 -0.00007 0.00633 0.00597 0.01230 -2.99879 D39 1.18831 -0.00017 0.00638 0.00461 0.01100 1.19932 D40 1.20516 -0.00003 0.00602 0.00680 0.01282 1.21798 D41 -0.90155 0.00007 0.00616 0.00733 0.01349 -0.88806 D42 -2.98533 -0.00004 0.00622 0.00597 0.01219 -2.97314 D43 2.80238 -0.00018 -0.02618 -0.01243 -0.03861 2.76376 D44 0.69155 -0.00023 -0.02502 -0.00880 -0.03382 0.65773 D45 -1.41065 -0.00021 -0.02617 -0.01056 -0.03674 -1.44739 D46 3.02029 -0.00023 -0.00659 -0.01834 -0.02493 2.99536 D47 0.95409 -0.00013 -0.00665 -0.01940 -0.02603 0.92807 D48 -1.16585 -0.00021 -0.00702 -0.01803 -0.02508 -1.19093 D49 2.94505 -0.00033 -0.00862 -0.02367 -0.03229 2.91276 D50 -1.24518 -0.00043 -0.00888 -0.02359 -0.03249 -1.27767 D51 0.87389 -0.00000 -0.00828 -0.02288 -0.03114 0.84275 Item Value Threshold Converged? Maximum Force 0.000764 0.002500 YES RMS Force 0.000206 0.001667 YES Maximum Displacement 0.058191 0.010000 NO RMS Displacement 0.013589 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535621 0.000000 3 C 1.536347 2.540615 0.000000 4 O 1.421890 2.441455 2.417745 0.000000 5 C 2.538054 1.524818 3.900499 2.897979 0.000000 6 O 2.383212 1.423306 2.919264 3.646763 2.410985 7 C 2.536904 3.885196 1.525892 3.032187 5.068416 8 O 2.371592 3.027496 1.431128 2.653129 4.342944 9 O 3.745132 2.357671 4.897380 4.241044 1.432062 10 O 3.740864 4.905536 2.365128 4.182055 6.232907 11 H 1.097728 2.141869 2.161985 2.040357 2.786218 12 H 2.162761 1.102030 2.741686 2.749107 2.145222 13 H 2.168397 2.662134 1.097351 3.352882 4.134183 14 H 1.911111 2.766175 2.358985 0.976636 3.440419 15 H 2.736560 2.157387 4.190939 3.150840 1.101118 16 H 2.828956 2.166017 4.215819 2.625208 1.096384 17 H 3.201782 1.922048 3.844984 4.324844 2.408445 18 H 2.878264 4.170333 2.166522 3.594859 5.261801 19 H 2.681468 4.178124 2.153433 2.641789 5.139440 20 H 3.177584 3.952630 1.929741 3.417522 5.299083 21 H 4.467077 3.207657 5.733789 4.819325 1.964786 22 H 4.447759 5.729461 3.208438 4.721477 6.979629 6 7 8 9 10 6 O 0.000000 7 C 4.189078 0.000000 8 O 3.703473 2.409577 0.000000 9 O 2.703109 6.209582 5.232503 0.000000 10 O 5.103677 1.431153 2.667112 7.261493 0.000000 11 H 2.571538 2.675176 3.314917 4.021101 4.041696 12 H 2.081486 4.218389 2.687446 2.628304 5.002988 13 H 2.488750 2.159693 2.083463 4.887613 2.691580 14 H 3.994240 3.052830 2.048713 4.637392 3.925882 15 H 2.698504 5.125415 4.911933 2.093460 6.417165 16 H 3.360677 5.306082 4.404834 2.102109 6.456221 17 H 0.973045 5.155289 4.478627 2.157837 6.047008 18 H 4.203564 1.099565 3.360033 6.381076 2.098139 19 H 4.768708 1.098748 2.726606 6.416316 2.094763 20 H 4.479161 2.364205 0.974090 6.184368 2.082700 21 H 3.548127 6.971261 6.100317 0.968231 8.093592 22 H 5.967759 1.966176 3.490261 8.083165 0.968348 11 12 13 14 15 11 H 0.000000 12 H 3.052868 0.000000 13 H 2.594555 2.874770 0.000000 14 H 2.787854 2.692871 3.345707 0.000000 15 H 2.533736 3.057806 4.418009 3.915563 0.000000 16 H 3.228974 2.453777 4.677775 3.087758 1.785669 17 H 3.383657 2.388989 3.400305 4.668494 2.768452 18 H 2.594173 4.723506 2.442461 3.858325 5.111905 19 H 2.807588 4.512136 3.058458 2.684129 5.158045 20 H 3.993341 3.625748 2.443657 2.779509 5.818204 21 H 4.615137 3.538333 5.772974 5.295170 2.301289 22 H 4.632894 5.873917 3.607817 4.493273 7.086910 16 17 18 19 20 16 H 0.000000 17 H 3.424771 0.000000 18 H 5.648730 5.167873 0.000000 19 H 5.172434 5.703130 1.787889 0.000000 20 H 5.363146 5.287310 3.379722 2.741816 0.000000 21 H 2.404681 2.967348 7.091219 7.098238 7.062313 22 H 7.145027 6.925435 2.433572 2.279551 2.856380 21 22 21 H 0.000000 22 H 8.880601 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016903 0.368868 -0.438504 2 6 0 1.295085 -0.224169 0.171980 3 6 0 -1.240370 -0.351506 0.072072 4 8 0 -0.086939 1.760187 -0.164238 5 6 0 2.542045 0.544056 -0.252270 6 8 0 1.388548 -1.572988 -0.272715 7 6 0 -2.468759 -0.016227 -0.768758 8 8 0 -1.447151 0.113457 1.409673 9 8 0 3.650517 -0.196477 0.270897 10 8 0 -3.597580 -0.509076 -0.040016 11 1 0 0.082336 0.252056 -1.528036 12 1 0 1.219862 -0.186739 1.270802 13 1 0 -1.072955 -1.436004 0.068044 14 1 0 -0.512299 1.798510 0.714065 15 1 0 2.587122 0.590718 -1.351475 16 1 0 2.513145 1.566659 0.142071 17 1 0 2.299940 -1.845046 -0.067376 18 1 0 -2.392421 -0.491378 -1.757417 19 1 0 -2.528654 1.072749 -0.902143 20 1 0 -2.389008 -0.053431 1.593809 21 1 0 4.466254 0.182723 -0.087224 22 1 0 -4.401898 -0.137781 -0.431052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9261736 0.6230968 0.5826436 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.8356616690 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.818376585 A.U. after 10 cycles Convg = 0.4689D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000377406 RMS 0.000114609 Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 1.20D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00214 0.00239 0.00336 0.00419 0.00545 Eigenvalues --- 0.01059 0.01351 0.01387 0.01499 0.04232 Eigenvalues --- 0.04339 0.04456 0.04775 0.05030 0.05554 Eigenvalues --- 0.05648 0.05882 0.05946 0.06099 0.07261 Eigenvalues --- 0.07319 0.07893 0.10972 0.11619 0.13444 Eigenvalues --- 0.13551 0.15809 0.16005 0.16029 0.16098 Eigenvalues --- 0.16230 0.16663 0.17224 0.18451 0.19423 Eigenvalues --- 0.20163 0.20775 0.22278 0.24169 0.27579 Eigenvalues --- 0.28255 0.29348 0.31637 0.34362 0.34437 Eigenvalues --- 0.34540 0.34577 0.34629 0.34750 0.34803 Eigenvalues --- 0.41174 0.41390 0.41748 0.42032 0.43082 Eigenvalues --- 0.51149 0.51328 0.51340 0.51357 0.51452 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.13497 0.07140 -0.11879 -0.06185 0.00941 DIIS coeff's: -0.00071 -0.02657 -0.00786 Cosine: 0.884 > 0.500 Length: 1.105 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00878020 RMS(Int)= 0.00008434 Iteration 2 RMS(Cart)= 0.00008403 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000879 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90190 -0.00013 0.00001 -0.00077 -0.00076 2.90114 R2 2.90327 0.00028 -0.00023 0.00101 0.00077 2.90405 R3 2.68698 0.00022 -0.00071 0.00024 -0.00047 2.68652 R4 2.07441 0.00002 0.00016 -0.00001 0.00015 2.07456 R5 2.88149 -0.00019 -0.00040 -0.00033 -0.00073 2.88076 R6 2.68966 0.00012 -0.00014 0.00013 -0.00001 2.68964 R7 2.08253 0.00001 0.00015 0.00001 0.00017 2.08270 R8 2.88352 0.00016 -0.00008 0.00059 0.00051 2.88403 R9 2.70444 0.00015 -0.00009 0.00014 0.00005 2.70449 R10 2.07369 -0.00000 -0.00010 0.00009 -0.00001 2.07368 R11 1.84557 -0.00028 0.00033 -0.00047 -0.00014 1.84543 R12 2.70621 0.00023 0.00038 0.00052 0.00090 2.70711 R13 2.08081 0.00002 0.00006 -0.00016 -0.00010 2.08072 R14 2.07186 0.00006 0.00005 0.00005 0.00010 2.07197 R15 1.83879 -0.00011 0.00002 -0.00004 -0.00002 1.83877 R16 2.70449 0.00038 0.00025 0.00098 0.00122 2.70571 R17 2.07788 0.00011 -0.00004 0.00018 0.00014 2.07802 R18 2.07633 -0.00014 0.00018 -0.00066 -0.00048 2.07585 R19 1.84076 -0.00015 0.00028 0.00008 0.00036 1.84112 R20 1.82969 -0.00011 -0.00010 -0.00010 -0.00019 1.82950 R21 1.82991 -0.00011 -0.00012 -0.00011 -0.00023 1.82968 A1 1.94761 -0.00017 0.00055 -0.00029 0.00025 1.94787 A2 1.94120 -0.00003 -0.00021 -0.00014 -0.00036 1.94084 A3 1.87955 0.00002 0.00053 -0.00029 0.00024 1.87979 A4 1.91234 0.00021 -0.00080 0.00037 -0.00043 1.91191 A5 1.90576 0.00012 -0.00091 0.00248 0.00156 1.90732 A6 1.87541 -0.00016 0.00087 -0.00215 -0.00128 1.87413 A7 1.95574 0.00012 -0.00063 0.00054 -0.00009 1.95565 A8 1.87174 -0.00004 0.00058 0.00006 0.00065 1.87239 A9 1.90335 -0.00007 -0.00003 -0.00087 -0.00090 1.90246 A10 1.91433 -0.00007 -0.00024 -0.00019 -0.00045 1.91388 A11 1.89244 -0.00006 0.00017 -0.00040 -0.00024 1.89221 A12 1.92644 0.00013 0.00018 0.00088 0.00106 1.92750 A13 1.95265 0.00012 -0.00174 0.00063 -0.00114 1.95152 A14 1.85096 0.00001 -0.00097 0.00079 -0.00020 1.85077 A15 1.91487 -0.00006 0.00058 -0.00028 0.00031 1.91518 A16 1.90427 -0.00002 -0.00026 0.00042 0.00012 1.90438 A17 1.91553 -0.00006 0.00175 -0.00063 0.00112 1.91665 A18 1.92470 0.00002 0.00063 -0.00090 -0.00027 1.92443 A19 1.81695 -0.00009 -0.00051 -0.00125 -0.00176 1.81518 A20 1.84504 -0.00026 -0.00011 -0.00094 -0.00105 1.84399 A21 1.90983 -0.00013 0.00005 -0.00097 -0.00093 1.90890 A22 1.92653 0.00008 -0.00014 0.00116 0.00103 1.92756 A23 1.93362 0.00013 -0.00028 0.00016 -0.00015 1.93347 A24 1.95122 0.00015 0.00041 0.00011 0.00051 1.95173 A25 1.89716 0.00001 0.00010 0.00044 0.00053 1.89769 A26 1.83437 0.00007 -0.00038 -0.00039 -0.00077 1.83360 A27 1.85325 -0.00003 0.00031 0.00021 0.00052 1.85376 A28 1.92263 0.00009 -0.00016 0.00069 0.00054 1.92318 A29 1.90557 -0.00012 -0.00009 -0.00076 -0.00084 1.90472 A30 1.94313 -0.00005 0.00015 -0.00165 -0.00151 1.94161 A31 1.93920 0.00010 -0.00034 0.00104 0.00069 1.93989 A32 1.89960 0.00001 0.00015 0.00047 0.00061 1.90021 A33 1.83457 0.00012 -0.00114 0.00049 -0.00065 1.83391 A34 1.89071 0.00017 0.00035 -0.00021 0.00014 1.89085 A35 1.89386 0.00018 0.00046 0.00004 0.00051 1.89437 D1 -3.07276 -0.00000 0.00132 0.00093 0.00226 -3.07051 D2 1.10878 0.00004 0.00165 0.00080 0.00245 1.11123 D3 -0.97745 -0.00005 0.00111 0.00019 0.00131 -0.97614 D4 -0.93143 0.00013 0.00054 0.00109 0.00163 -0.92979 D5 -3.03307 0.00017 0.00086 0.00097 0.00182 -3.03125 D6 1.16388 0.00008 0.00033 0.00036 0.00068 1.16457 D7 1.11914 -0.00007 0.00179 -0.00176 0.00003 1.11916 D8 -0.98250 -0.00003 0.00211 -0.00189 0.00022 -0.98229 D9 -3.06874 -0.00012 0.00158 -0.00250 -0.00092 -3.06966 D10 -2.89551 0.00005 0.00140 -0.00014 0.00128 -2.89423 D11 1.31328 0.00000 0.00337 -0.00148 0.00188 1.31516 D12 -0.76523 0.00000 0.00285 -0.00071 0.00215 -0.76308 D13 1.22992 0.00005 0.00188 -0.00002 0.00187 1.23178 D14 -0.84449 0.00000 0.00384 -0.00136 0.00247 -0.84202 D15 -2.92299 0.00001 0.00332 -0.00059 0.00274 -2.92026 D16 -0.81975 0.00005 0.00182 0.00093 0.00275 -0.81700 D17 -2.89415 0.00000 0.00378 -0.00041 0.00335 -2.89080 D18 1.31053 0.00001 0.00327 0.00036 0.00362 1.31415 D19 -1.49545 0.00006 -0.00426 0.00455 0.00030 -1.49515 D20 0.66608 -0.00003 -0.00427 0.00434 0.00008 0.66615 D21 2.73466 0.00015 -0.00529 0.00627 0.00098 2.73564 D22 -3.03924 0.00005 0.00228 0.00618 0.00845 -3.03079 D23 -0.95617 -0.00001 0.00187 0.00533 0.00720 -0.94897 D24 1.13095 -0.00002 0.00194 0.00598 0.00791 1.13886 D25 -0.96253 0.00003 0.00243 0.00648 0.00891 -0.95362 D26 1.12054 -0.00003 0.00203 0.00562 0.00766 1.12820 D27 -3.07552 -0.00004 0.00209 0.00627 0.00836 -3.06716 D28 1.14228 0.00011 0.00259 0.00719 0.00978 1.15207 D29 -3.05783 0.00005 0.00219 0.00634 0.00853 -3.04930 D30 -0.97071 0.00004 0.00225 0.00699 0.00924 -0.96147 D31 2.89534 0.00008 -0.00766 0.00328 -0.00437 2.89097 D32 0.76760 0.00000 -0.00710 0.00270 -0.00440 0.76320 D33 -1.31647 0.00004 -0.00723 0.00276 -0.00448 -1.32095 D34 -2.93531 -0.00005 0.00563 -0.00223 0.00340 -2.93191 D35 1.24183 -0.00002 0.00536 -0.00075 0.00460 1.24644 D36 -0.84324 -0.00001 0.00533 -0.00128 0.00405 -0.83919 D37 -0.89275 0.00001 0.00318 -0.00062 0.00255 -0.89020 D38 -2.99879 0.00004 0.00291 0.00085 0.00376 -2.99503 D39 1.19932 0.00006 0.00287 0.00033 0.00321 1.20252 D40 1.21798 -0.00001 0.00485 -0.00186 0.00299 1.22097 D41 -0.88806 0.00002 0.00458 -0.00038 0.00420 -0.88387 D42 -2.97314 0.00003 0.00455 -0.00091 0.00364 -2.96950 D43 2.76376 0.00012 -0.01426 -0.00095 -0.01519 2.74857 D44 0.65773 -0.00002 -0.01141 -0.00237 -0.01379 0.64394 D45 -1.44739 0.00006 -0.01377 -0.00130 -0.01508 -1.46247 D46 2.99536 -0.00022 -0.00859 -0.01791 -0.02650 2.96886 D47 0.92807 0.00001 -0.00844 -0.01628 -0.02470 0.90336 D48 -1.19093 -0.00020 -0.00857 -0.01703 -0.02563 -1.21655 D49 2.91276 -0.00022 -0.01058 -0.02119 -0.03177 2.88099 D50 -1.27767 -0.00016 -0.01048 -0.02114 -0.03164 -1.30931 D51 0.84275 -0.00012 -0.01049 -0.02096 -0.03144 0.81131 Item Value Threshold Converged? Maximum Force 0.000377 0.002500 YES RMS Force 0.000115 0.001667 YES Maximum Displacement 0.044642 0.010000 NO RMS Displacement 0.008778 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535218 0.000000 3 C 1.536756 2.540841 0.000000 4 O 1.421644 2.440618 2.417526 0.000000 5 C 2.537325 1.524433 3.900259 2.895941 0.000000 6 O 2.383440 1.423298 2.921572 3.646363 2.410275 7 C 2.536493 3.884698 1.526163 3.032074 5.067353 8 O 2.371770 3.028825 1.431156 2.651400 4.342433 9 O 3.743751 2.356796 4.896620 4.241702 1.432540 10 O 3.741361 4.906980 2.366313 4.180630 6.233144 11 H 1.097808 2.141759 2.163556 2.039270 2.785781 12 H 2.161811 1.102118 2.740494 2.747844 2.144776 13 H 2.168980 2.662053 1.097346 3.352585 4.134412 14 H 1.909604 2.763971 2.356942 0.976561 3.437255 15 H 2.731833 2.156332 4.188216 3.142098 1.101067 16 H 2.832860 2.166463 4.218195 2.628788 1.096438 17 H 3.201013 1.921497 3.847530 4.322983 2.405311 18 H 2.880331 4.171012 2.167210 3.598443 5.263466 19 H 2.678106 4.175034 2.152860 2.639712 5.134766 20 H 3.175216 3.955566 1.929442 3.409018 5.298436 21 H 4.463463 3.205114 5.730740 4.822766 1.965230 22 H 4.443325 5.726764 3.206327 4.708088 6.974420 6 7 8 9 10 6 O 0.000000 7 C 4.190004 0.000000 8 O 3.707735 2.409924 0.000000 9 O 2.696311 6.207357 5.235345 0.000000 10 O 5.108635 1.431800 2.666997 7.261951 0.000000 11 H 2.572021 2.674805 3.315527 4.017373 4.043040 12 H 2.082295 4.217319 2.687844 2.631884 5.003280 13 H 2.491770 2.160742 2.083294 4.885311 2.695100 14 H 3.992821 3.052503 2.044948 4.638416 3.923457 15 H 2.700453 5.120372 4.908140 2.093730 6.414161 16 H 3.360401 5.309627 4.404416 2.102920 6.458794 17 H 0.973035 5.156195 4.483888 2.147455 6.052823 18 H 4.203970 1.099638 3.360415 6.378638 2.097701 19 H 4.766385 1.098493 2.727698 6.411899 2.095610 20 H 4.488300 2.359174 0.974280 6.189368 2.078775 21 H 3.532761 6.965248 6.105418 0.968130 8.091105 22 H 5.974726 1.966999 3.477640 8.079423 0.968226 11 12 13 14 15 11 H 0.000000 12 H 3.052414 0.000000 13 H 2.597894 2.872296 0.000000 14 H 2.786252 2.689860 3.342822 0.000000 15 H 2.529287 3.056692 4.418501 3.906743 0.000000 16 H 3.234499 2.450852 4.679303 3.088159 1.786012 17 H 3.382268 2.391030 3.404096 4.666364 2.769087 18 H 2.597430 4.723057 2.442830 3.860666 5.110952 19 H 2.801907 4.509911 3.058344 2.684684 5.146832 20 H 3.990894 3.629376 2.449050 2.769050 5.813122 21 H 4.604627 3.545334 5.766136 5.301739 2.293579 22 H 4.633707 5.867029 3.614848 4.475557 7.080335 16 17 18 19 20 16 H 0.000000 17 H 3.420583 0.000000 18 H 5.656344 5.167991 0.000000 19 H 5.173790 5.700206 1.788129 0.000000 20 H 5.360856 5.298474 3.375718 2.734382 0.000000 21 H 2.414879 2.946920 7.082139 7.091481 7.068320 22 H 7.138864 6.932694 2.445054 2.271449 2.836015 21 22 21 H 0.000000 22 H 8.873637 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017031 0.366683 -0.438356 2 6 0 1.295328 -0.222346 0.174748 3 6 0 -1.240094 -0.353809 0.073647 4 8 0 -0.088970 1.758311 -0.167789 5 6 0 2.540738 0.548116 -0.248616 6 8 0 1.393563 -1.571566 -0.267669 7 6 0 -2.467086 -0.023132 -0.771525 8 8 0 -1.449826 0.117331 1.408655 9 8 0 3.650132 -0.196460 0.268128 10 8 0 -3.598439 -0.510020 -0.041435 11 1 0 0.084167 0.248605 -1.527728 12 1 0 1.217843 -0.182265 1.273408 13 1 0 -1.070850 -1.438024 0.075477 14 1 0 -0.514887 1.796561 0.710165 15 1 0 2.582559 0.599208 -1.347702 16 1 0 2.513597 1.568965 0.150515 17 1 0 2.306725 -1.838631 -0.063685 18 1 0 -2.390716 -0.505863 -1.756584 19 1 0 -2.524659 1.064764 -0.912431 20 1 0 -2.395110 -0.037676 1.586506 21 1 0 4.463877 0.168614 -0.108455 22 1 0 -4.399723 -0.118093 -0.417998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9295213 0.6230060 0.5826001 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.8956365199 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.818392237 A.U. after 9 cycles Convg = 0.6994D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000521625 RMS 0.000100839 Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 8.09D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00209 0.00238 0.00289 0.00393 0.00524 Eigenvalues --- 0.01034 0.01354 0.01388 0.01616 0.04234 Eigenvalues --- 0.04367 0.04479 0.04784 0.05053 0.05570 Eigenvalues --- 0.05709 0.05887 0.05991 0.06150 0.07277 Eigenvalues --- 0.07325 0.07834 0.11007 0.11621 0.13437 Eigenvalues --- 0.13561 0.15842 0.16016 0.16038 0.16171 Eigenvalues --- 0.16413 0.16804 0.17298 0.18385 0.19460 Eigenvalues --- 0.20244 0.20985 0.22480 0.24127 0.27574 Eigenvalues --- 0.28414 0.29739 0.31755 0.34365 0.34439 Eigenvalues --- 0.34536 0.34581 0.34634 0.34705 0.34838 Eigenvalues --- 0.41255 0.41487 0.42035 0.42478 0.43189 Eigenvalues --- 0.51100 0.51328 0.51339 0.51403 0.51517 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.18330 0.02146 -0.19596 -0.00403 -0.06300 DIIS coeff's: 0.03858 0.04833 -0.03556 0.00687 Cosine: 0.950 > 0.500 Length: 1.161 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00707910 RMS(Int)= 0.00006524 Iteration 2 RMS(Cart)= 0.00006874 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90114 0.00004 0.00001 -0.00033 -0.00031 2.90083 R2 2.90405 0.00021 -0.00022 0.00033 0.00011 2.90416 R3 2.68652 0.00052 -0.00007 0.00095 0.00088 2.68740 R4 2.07456 -0.00002 -0.00005 0.00001 -0.00004 2.07452 R5 2.88076 0.00031 -0.00009 0.00077 0.00068 2.88144 R6 2.68964 -0.00008 0.00006 -0.00025 -0.00018 2.68946 R7 2.08270 0.00002 -0.00005 0.00022 0.00017 2.08287 R8 2.88403 0.00009 -0.00026 0.00088 0.00062 2.88465 R9 2.70449 0.00007 -0.00027 0.00002 -0.00025 2.70425 R10 2.07368 -0.00002 0.00003 -0.00000 0.00003 2.07371 R11 1.84543 -0.00010 -0.00008 -0.00015 -0.00023 1.84521 R12 2.70711 0.00010 0.00031 0.00044 0.00075 2.70786 R13 2.08072 0.00000 -0.00014 0.00001 -0.00013 2.08058 R14 2.07197 -0.00003 0.00005 -0.00006 -0.00001 2.07196 R15 1.83877 -0.00002 -0.00007 0.00001 -0.00006 1.83871 R16 2.70571 0.00012 0.00035 0.00062 0.00097 2.70668 R17 2.07802 -0.00001 0.00005 -0.00004 0.00002 2.07803 R18 2.07585 -0.00005 -0.00023 -0.00014 -0.00037 2.07548 R19 1.84112 -0.00018 0.00010 -0.00023 -0.00013 1.84099 R20 1.82950 -0.00003 0.00008 -0.00017 -0.00008 1.82942 R21 1.82968 -0.00000 0.00006 -0.00014 -0.00008 1.82960 A1 1.94787 -0.00017 0.00111 -0.00113 -0.00002 1.94785 A2 1.94084 -0.00001 -0.00046 0.00037 -0.00008 1.94076 A3 1.87979 0.00002 0.00065 -0.00053 0.00013 1.87992 A4 1.91191 0.00021 -0.00019 0.00087 0.00068 1.91259 A5 1.90732 0.00003 -0.00027 0.00084 0.00057 1.90789 A6 1.87413 -0.00008 -0.00092 -0.00041 -0.00133 1.87280 A7 1.95565 0.00009 0.00035 -0.00010 0.00026 1.95591 A8 1.87239 -0.00013 0.00063 -0.00075 -0.00012 1.87227 A9 1.90246 -0.00003 -0.00033 -0.00048 -0.00081 1.90164 A10 1.91388 0.00003 -0.00042 0.00029 -0.00012 1.91376 A11 1.89221 -0.00004 -0.00000 0.00003 0.00003 1.89224 A12 1.92750 0.00007 -0.00025 0.00103 0.00078 1.92828 A13 1.95152 0.00012 -0.00040 0.00026 -0.00014 1.95138 A14 1.85077 0.00014 0.00009 0.00043 0.00052 1.85128 A15 1.91518 -0.00011 0.00030 -0.00118 -0.00089 1.91429 A16 1.90438 -0.00010 -0.00023 0.00080 0.00059 1.90497 A17 1.91665 -0.00003 0.00009 -0.00005 0.00004 1.91669 A18 1.92443 -0.00001 0.00015 -0.00025 -0.00010 1.92433 A19 1.81518 0.00022 0.00038 0.00076 0.00114 1.81632 A20 1.84399 0.00015 0.00046 0.00008 0.00054 1.84453 A21 1.90890 -0.00003 -0.00001 -0.00013 -0.00014 1.90876 A22 1.92756 -0.00002 0.00038 -0.00017 0.00020 1.92776 A23 1.93347 0.00001 -0.00044 0.00104 0.00062 1.93409 A24 1.95173 -0.00010 -0.00056 -0.00056 -0.00111 1.95062 A25 1.89769 -0.00000 0.00015 -0.00024 -0.00009 1.89761 A26 1.83360 0.00000 -0.00022 -0.00029 -0.00051 1.83309 A27 1.85376 0.00009 0.00032 0.00084 0.00116 1.85492 A28 1.92318 -0.00002 0.00029 -0.00021 0.00008 1.92325 A29 1.90472 -0.00003 -0.00006 -0.00032 -0.00039 1.90434 A30 1.94161 0.00002 -0.00038 -0.00046 -0.00083 1.94079 A31 1.93989 -0.00006 -0.00039 0.00029 -0.00008 1.93981 A32 1.90021 -0.00001 0.00019 -0.00013 0.00007 1.90028 A33 1.83391 -0.00001 0.00001 -0.00074 -0.00073 1.83319 A34 1.89085 0.00015 -0.00038 0.00068 0.00030 1.89115 A35 1.89437 0.00001 -0.00042 0.00012 -0.00030 1.89407 D1 -3.07051 -0.00005 -0.00268 0.00515 0.00247 -3.06804 D2 1.11123 -0.00006 -0.00280 0.00534 0.00254 1.11377 D3 -0.97614 -0.00006 -0.00268 0.00481 0.00213 -0.97402 D4 -0.92979 0.00009 -0.00246 0.00574 0.00327 -0.92652 D5 -3.03125 0.00008 -0.00258 0.00593 0.00335 -3.02790 D6 1.16457 0.00009 -0.00246 0.00539 0.00293 1.16750 D7 1.11916 0.00000 -0.00344 0.00514 0.00170 1.12086 D8 -0.98229 -0.00001 -0.00355 0.00532 0.00177 -0.98051 D9 -3.06966 -0.00000 -0.00343 0.00479 0.00136 -3.06830 D10 -2.89423 0.00006 -0.00200 -0.00057 -0.00258 -2.89681 D11 1.31516 0.00004 -0.00158 -0.00195 -0.00353 1.31163 D12 -0.76308 0.00002 -0.00197 -0.00128 -0.00325 -0.76633 D13 1.23178 0.00004 -0.00205 -0.00089 -0.00295 1.22883 D14 -0.84202 0.00002 -0.00164 -0.00227 -0.00390 -0.84592 D15 -2.92026 0.00000 -0.00202 -0.00160 -0.00361 -2.92387 D16 -0.81700 -0.00000 -0.00067 -0.00139 -0.00206 -0.81906 D17 -2.89080 -0.00003 -0.00026 -0.00276 -0.00302 -2.89381 D18 1.31415 -0.00004 -0.00064 -0.00209 -0.00273 1.31142 D19 -1.49515 0.00008 0.01024 -0.00022 0.01001 -1.48514 D20 0.66615 -0.00000 0.01121 -0.00080 0.01041 0.67656 D21 2.73564 0.00011 0.01024 0.00045 0.01070 2.74633 D22 -3.03079 -0.00004 -0.00243 -0.01015 -0.01258 -3.04336 D23 -0.94897 0.00004 -0.00266 -0.00895 -0.01161 -0.96058 D24 1.13886 -0.00000 -0.00225 -0.00943 -0.01168 1.12718 D25 -0.95362 -0.00012 -0.00170 -0.01095 -0.01265 -0.96627 D26 1.12820 -0.00004 -0.00193 -0.00975 -0.01168 1.11652 D27 -3.06716 -0.00008 -0.00152 -0.01024 -0.01175 -3.07891 D28 1.15207 -0.00004 -0.00224 -0.00951 -0.01175 1.14032 D29 -3.04930 0.00004 -0.00247 -0.00830 -0.01078 -3.06008 D30 -0.96147 -0.00000 -0.00206 -0.00879 -0.01085 -0.97233 D31 2.89097 0.00007 0.00524 -0.00094 0.00430 2.89527 D32 0.76320 0.00002 0.00467 -0.00054 0.00413 0.76733 D33 -1.32095 0.00000 0.00508 -0.00140 0.00369 -1.31727 D34 -2.93191 -0.00002 0.00254 -0.00243 0.00011 -2.93180 D35 1.24644 -0.00009 0.00263 -0.00227 0.00037 1.24680 D36 -0.83919 -0.00006 0.00226 -0.00179 0.00047 -0.83872 D37 -0.89020 0.00015 0.00228 -0.00125 0.00104 -0.88916 D38 -2.99503 0.00008 0.00237 -0.00109 0.00129 -2.99375 D39 1.20252 0.00012 0.00200 -0.00060 0.00139 1.20391 D40 1.22097 0.00006 0.00239 -0.00108 0.00131 1.22228 D41 -0.88387 -0.00001 0.00248 -0.00092 0.00156 -0.88230 D42 -2.96950 0.00002 0.00211 -0.00043 0.00167 -2.96783 D43 2.74857 0.00025 0.00326 0.00476 0.00802 2.75659 D44 0.64394 0.00008 0.00381 0.00377 0.00757 0.65151 D45 -1.46247 0.00019 0.00374 0.00348 0.00722 -1.45526 D46 2.96886 -0.00006 -0.00683 -0.01192 -0.01876 2.95010 D47 0.90336 -0.00011 -0.00685 -0.01236 -0.01923 0.88413 D48 -1.21655 -0.00005 -0.00642 -0.01239 -0.01879 -1.23535 D49 2.88099 -0.00010 -0.00838 -0.01427 -0.02265 2.85834 D50 -1.30931 -0.00005 -0.00806 -0.01426 -0.02231 -1.33162 D51 0.81131 -0.00009 -0.00828 -0.01455 -0.02284 0.78847 Item Value Threshold Converged? Maximum Force 0.000522 0.002500 YES RMS Force 0.000101 0.001667 YES Maximum Displacement 0.039705 0.010000 NO RMS Displacement 0.007082 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535052 0.000000 3 C 1.536814 2.540731 0.000000 4 O 1.422110 2.440789 2.418529 0.000000 5 C 2.537704 1.524792 3.900570 2.894720 0.000000 6 O 2.383123 1.423202 2.922777 3.646298 2.410392 7 C 2.536694 3.885125 1.526492 3.031388 5.068279 8 O 2.372177 3.026978 1.431026 2.655022 4.340649 9 O 3.745349 2.357880 4.897788 4.238139 1.432937 10 O 3.742731 4.908599 2.368014 4.181626 6.234925 11 H 1.097789 2.141697 2.164009 2.038684 2.787051 12 H 2.161130 1.102207 2.738697 2.748621 2.145180 13 H 2.168391 2.662381 1.097360 3.353381 4.135240 14 H 1.910728 2.759976 2.362970 0.976441 3.429029 15 H 2.737307 2.156490 4.192675 3.148949 1.100997 16 H 2.828038 2.166921 4.214488 2.620765 1.096434 17 H 3.200928 1.921038 3.847590 4.322849 2.406459 18 H 2.880757 4.172523 2.167562 3.597275 5.266048 19 H 2.677662 4.174245 2.152720 2.637718 5.134164 20 H 3.176478 3.952907 1.928773 3.415562 5.296833 21 H 4.463933 3.204717 5.730616 4.822248 1.965750 22 H 4.440633 5.724910 3.205044 4.699249 6.971813 6 7 8 9 10 6 O 0.000000 7 C 4.192323 0.000000 8 O 3.706862 2.410596 0.000000 9 O 2.704335 6.210635 5.229058 0.000000 10 O 5.112606 1.432313 2.668903 7.265051 0.000000 11 H 2.570985 2.676248 3.316360 4.023707 4.045146 12 H 2.082831 4.215696 2.683623 2.627182 5.002738 13 H 2.493393 2.161068 2.083124 4.889425 2.697558 14 H 3.991474 3.059507 2.053093 4.624716 3.932556 15 H 2.695000 5.127371 4.911579 2.094461 6.421327 16 H 3.360911 5.303622 4.401436 2.102495 6.454831 17 H 0.973005 5.158121 4.480441 2.157869 6.055662 18 H 4.207327 1.099648 3.360863 6.386716 2.097578 19 H 4.767284 1.098298 2.728747 6.412165 2.095852 20 H 4.485177 2.361911 0.974211 6.182416 2.081518 21 H 3.531689 6.966577 6.102044 0.968087 8.092851 22 H 5.980051 1.967222 3.470210 8.079157 0.968183 11 12 13 14 15 11 H 0.000000 12 H 3.051970 0.000000 13 H 2.596600 2.871794 0.000000 14 H 2.787842 2.684707 3.348126 0.000000 15 H 2.535618 3.057248 4.420112 3.907822 0.000000 16 H 3.228400 2.455339 4.677645 3.073631 1.785897 17 H 3.382951 2.389759 3.404506 4.662439 2.763115 18 H 2.599015 4.722647 2.442723 3.866748 5.118625 19 H 2.803218 4.507146 3.058144 2.690684 5.154527 20 H 3.992948 3.623652 2.445490 2.782016 5.817426 21 H 4.606557 3.544570 5.766320 5.292690 2.288499 22 H 4.635565 5.860544 3.619299 4.472411 7.086034 16 17 18 19 20 16 H 0.000000 17 H 3.423942 0.000000 18 H 5.650973 5.171967 0.000000 19 H 5.165033 5.700858 1.788024 0.000000 20 H 5.358543 5.292433 3.377021 2.740435 0.000000 21 H 2.421403 2.946533 7.085791 7.091531 7.064275 22 H 7.126499 6.936891 2.452944 2.264704 2.829882 21 22 21 H 0.000000 22 H 8.872149 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016530 0.365858 -0.439867 2 6 0 1.294938 -0.225291 0.170541 3 6 0 -1.240559 -0.355021 0.071853 4 8 0 -0.087706 1.757616 -0.166840 5 6 0 2.540567 0.547345 -0.249498 6 8 0 1.393504 -1.572428 -0.277802 7 6 0 -2.469100 -0.018666 -0.769414 8 8 0 -1.446427 0.109172 1.409753 9 8 0 3.650071 -0.189789 0.278655 10 8 0 -3.601081 -0.506469 -0.039901 11 1 0 0.082703 0.250954 -1.529618 12 1 0 1.216856 -0.189249 1.269388 13 1 0 -1.072263 -1.439390 0.067606 14 1 0 -0.503754 1.795841 0.715701 15 1 0 2.588633 0.592817 -1.348505 16 1 0 2.507801 1.570205 0.144012 17 1 0 2.305622 -1.840976 -0.071258 18 1 0 -2.395844 -0.497480 -1.756630 19 1 0 -2.524636 1.069741 -0.905594 20 1 0 -2.389907 -0.052406 1.590928 21 1 0 4.463578 0.164999 -0.108029 22 1 0 -4.399926 -0.095234 -0.400611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9283927 0.6226962 0.5825211 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.7735407160 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.818402955 A.U. after 9 cycles Convg = 0.5231D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000274858 RMS 0.000075221 Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 6.75D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00173 0.00249 0.00340 0.00431 0.00515 Eigenvalues --- 0.00932 0.01388 0.01420 0.01509 0.04235 Eigenvalues --- 0.04403 0.04444 0.04831 0.05100 0.05596 Eigenvalues --- 0.05802 0.05910 0.05973 0.06101 0.07303 Eigenvalues --- 0.07408 0.07797 0.11029 0.11650 0.13436 Eigenvalues --- 0.13604 0.15842 0.16004 0.16053 0.16102 Eigenvalues --- 0.16424 0.16843 0.17361 0.18313 0.19577 Eigenvalues --- 0.20204 0.20788 0.22444 0.24137 0.28092 Eigenvalues --- 0.28848 0.29294 0.31890 0.34379 0.34462 Eigenvalues --- 0.34535 0.34583 0.34628 0.34712 0.34825 Eigenvalues --- 0.41283 0.41564 0.42001 0.42060 0.43198 Eigenvalues --- 0.50921 0.51308 0.51332 0.51389 0.51457 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.80002 0.62638 -0.46644 -0.08122 0.07632 DIIS coeff's: -0.00929 0.03329 0.02127 -0.00868 0.00834 Cosine: 0.760 > 0.500 Length: 1.083 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00489314 RMS(Int)= 0.00001865 Iteration 2 RMS(Cart)= 0.00002061 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90083 0.00021 -0.00009 0.00053 0.00043 2.90126 R2 2.90416 -0.00001 0.00024 -0.00051 -0.00027 2.90389 R3 2.68740 0.00027 0.00016 0.00081 0.00097 2.68837 R4 2.07452 -0.00005 -0.00007 -0.00007 -0.00014 2.07438 R5 2.88144 -0.00009 -0.00024 0.00043 0.00019 2.88163 R6 2.68946 -0.00002 0.00019 -0.00032 -0.00013 2.68933 R7 2.08287 -0.00004 -0.00009 0.00009 -0.00000 2.08287 R8 2.88465 -0.00012 -0.00005 0.00010 0.00005 2.88471 R9 2.70425 -0.00005 -0.00001 -0.00029 -0.00030 2.70394 R10 2.07371 0.00002 0.00005 0.00004 0.00009 2.07380 R11 1.84521 -0.00010 -0.00032 0.00005 -0.00027 1.84494 R12 2.70786 -0.00013 0.00008 -0.00001 0.00007 2.70793 R13 2.08058 -0.00001 -0.00008 0.00001 -0.00007 2.08051 R14 2.07196 -0.00004 0.00005 -0.00014 -0.00008 2.07188 R15 1.83871 0.00002 -0.00010 0.00009 -0.00002 1.83870 R16 2.70668 -0.00013 0.00024 -0.00008 0.00016 2.70684 R17 2.07803 -0.00002 0.00014 -0.00019 -0.00004 2.07799 R18 2.07548 -0.00001 -0.00029 0.00015 -0.00014 2.07534 R19 1.84099 -0.00011 -0.00008 -0.00020 -0.00028 1.84071 R20 1.82942 0.00001 0.00003 -0.00005 -0.00002 1.82940 R21 1.82960 -0.00000 0.00002 -0.00006 -0.00004 1.82956 A1 1.94785 -0.00017 0.00039 -0.00101 -0.00062 1.94723 A2 1.94076 0.00014 -0.00022 0.00096 0.00075 1.94151 A3 1.87992 -0.00000 0.00007 -0.00025 -0.00018 1.87975 A4 1.91259 0.00002 0.00030 0.00011 0.00041 1.91301 A5 1.90789 0.00005 0.00083 -0.00070 0.00014 1.90803 A6 1.87280 -0.00004 -0.00145 0.00093 -0.00052 1.87228 A7 1.95591 0.00014 0.00057 0.00031 0.00088 1.95678 A8 1.87227 -0.00007 0.00015 -0.00055 -0.00040 1.87187 A9 1.90164 0.00004 -0.00032 0.00067 0.00035 1.90199 A10 1.91376 -0.00003 -0.00027 0.00001 -0.00025 1.91351 A11 1.89224 -0.00007 -0.00033 0.00009 -0.00023 1.89201 A12 1.92828 -0.00001 0.00019 -0.00054 -0.00035 1.92794 A13 1.95138 0.00022 0.00074 0.00018 0.00093 1.95230 A14 1.85128 0.00003 0.00031 0.00000 0.00033 1.85161 A15 1.91429 -0.00008 -0.00002 -0.00070 -0.00073 1.91356 A16 1.90497 -0.00016 -0.00005 -0.00016 -0.00018 1.90480 A17 1.91669 -0.00008 -0.00079 0.00007 -0.00072 1.91597 A18 1.92433 0.00007 -0.00020 0.00063 0.00042 1.92476 A19 1.81632 0.00007 -0.00008 0.00130 0.00121 1.81753 A20 1.84453 -0.00010 -0.00022 0.00025 0.00003 1.84456 A21 1.90876 -0.00003 -0.00049 0.00006 -0.00043 1.90833 A22 1.92776 0.00002 0.00056 -0.00027 0.00027 1.92803 A23 1.93409 -0.00000 -0.00023 0.00014 -0.00007 1.93402 A24 1.95062 0.00010 0.00011 0.00008 0.00021 1.95083 A25 1.89761 0.00000 0.00021 -0.00024 -0.00002 1.89759 A26 1.83309 0.00003 0.00015 -0.00020 -0.00004 1.83305 A27 1.85492 -0.00013 -0.00018 0.00035 0.00017 1.85509 A28 1.92325 0.00001 0.00045 -0.00049 -0.00005 1.92320 A29 1.90434 0.00004 -0.00021 0.00028 0.00007 1.90440 A30 1.94079 0.00009 -0.00046 0.00046 0.00001 1.94080 A31 1.93981 0.00001 0.00023 -0.00034 -0.00009 1.93972 A32 1.90028 -0.00003 0.00014 -0.00025 -0.00010 1.90018 A33 1.83319 -0.00000 0.00080 -0.00111 -0.00031 1.83288 A34 1.89115 0.00000 -0.00011 0.00023 0.00013 1.89128 A35 1.89407 -0.00003 0.00000 -0.00031 -0.00031 1.89377 D1 -3.06804 -0.00003 -0.00042 -0.00186 -0.00229 -3.07033 D2 1.11377 -0.00003 -0.00055 -0.00170 -0.00225 1.11152 D3 -0.97402 -0.00001 -0.00069 -0.00110 -0.00179 -0.97581 D4 -0.92652 -0.00003 0.00009 -0.00175 -0.00166 -0.92818 D5 -3.02790 -0.00003 -0.00003 -0.00158 -0.00161 -3.02951 D6 1.16750 -0.00000 -0.00017 -0.00099 -0.00116 1.16634 D7 1.12086 0.00001 -0.00174 -0.00024 -0.00197 1.11889 D8 -0.98051 0.00001 -0.00186 -0.00007 -0.00193 -0.98244 D9 -3.06830 0.00003 -0.00200 0.00052 -0.00148 -3.06978 D10 -2.89681 0.00004 -0.00055 0.00116 0.00061 -2.89620 D11 1.31163 0.00010 -0.00115 0.00126 0.00011 1.31174 D12 -0.76633 0.00004 -0.00107 0.00088 -0.00019 -0.76652 D13 1.22883 -0.00004 -0.00076 0.00055 -0.00022 1.22862 D14 -0.84592 0.00002 -0.00137 0.00064 -0.00072 -0.84663 D15 -2.92387 -0.00004 -0.00129 0.00027 -0.00102 -2.92489 D16 -0.81906 -0.00003 0.00033 -0.00023 0.00009 -0.81897 D17 -2.89381 0.00002 -0.00028 -0.00014 -0.00041 -2.89422 D18 1.31142 -0.00004 -0.00019 -0.00051 -0.00071 1.31071 D19 -1.48514 0.00002 0.00643 -0.00230 0.00413 -1.48101 D20 0.67656 -0.00008 0.00700 -0.00285 0.00415 0.68071 D21 2.74633 -0.00003 0.00732 -0.00308 0.00424 2.75057 D22 -3.04336 0.00013 0.00317 0.00344 0.00661 -3.03675 D23 -0.96058 0.00006 0.00256 0.00377 0.00632 -0.95426 D24 1.12718 0.00005 0.00286 0.00334 0.00620 1.13337 D25 -0.96627 0.00011 0.00355 0.00295 0.00650 -0.95977 D26 1.11652 0.00004 0.00294 0.00328 0.00621 1.12273 D27 -3.07891 0.00004 0.00323 0.00285 0.00609 -3.07282 D28 1.14032 0.00004 0.00343 0.00235 0.00578 1.14610 D29 -3.06008 -0.00003 0.00282 0.00268 0.00550 -3.05459 D30 -0.97233 -0.00004 0.00312 0.00225 0.00537 -0.96696 D31 2.89527 0.00010 0.00583 0.00096 0.00678 2.90205 D32 0.76733 -0.00001 0.00520 0.00091 0.00611 0.77344 D33 -1.31727 0.00010 0.00563 0.00113 0.00677 -1.31050 D34 -2.93180 0.00001 -0.00009 -0.00121 -0.00130 -2.93310 D35 1.24680 -0.00002 0.00031 -0.00170 -0.00139 1.24541 D36 -0.83872 -0.00002 -0.00001 -0.00126 -0.00127 -0.84000 D37 -0.88916 0.00008 0.00074 -0.00120 -0.00046 -0.88962 D38 -2.99375 0.00004 0.00114 -0.00169 -0.00054 -2.99429 D39 1.20391 0.00004 0.00083 -0.00125 -0.00043 1.20349 D40 1.22228 0.00002 -0.00000 -0.00049 -0.00049 1.22178 D41 -0.88230 -0.00002 0.00040 -0.00098 -0.00058 -0.88289 D42 -2.96783 -0.00002 0.00008 -0.00054 -0.00047 -2.96830 D43 2.75659 0.00017 0.00610 0.00513 0.01122 2.76782 D44 0.65151 -0.00002 0.00503 0.00500 0.01003 0.66154 D45 -1.45526 0.00013 0.00613 0.00463 0.01076 -1.44449 D46 2.95010 -0.00007 -0.00190 -0.00644 -0.00834 2.94176 D47 0.88413 0.00003 -0.00107 -0.00672 -0.00781 0.87632 D48 -1.23535 -0.00005 -0.00134 -0.00657 -0.00788 -1.24323 D49 2.85834 -0.00003 -0.00206 -0.00690 -0.00896 2.84937 D50 -1.33162 -0.00005 -0.00191 -0.00703 -0.00891 -1.34053 D51 0.78847 -0.00001 -0.00181 -0.00727 -0.00910 0.77937 Item Value Threshold Converged? Maximum Force 0.000275 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.027714 0.010000 NO RMS Displacement 0.004892 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535281 0.000000 3 C 1.536673 2.540270 0.000000 4 O 1.422626 2.442024 2.419177 0.000000 5 C 2.538727 1.524892 3.900907 2.897940 0.000000 6 O 2.382908 1.423133 2.920430 3.647106 2.410207 7 C 2.537396 3.885357 1.526521 3.032809 5.069765 8 O 2.372231 3.026713 1.430865 2.656291 4.342033 9 O 3.745782 2.358015 4.897311 4.242801 1.432973 10 O 3.743432 4.908353 2.368254 4.183795 6.236103 11 H 1.097716 2.141711 2.163933 2.038692 2.787105 12 H 2.161585 1.102205 2.739250 2.749641 2.145093 13 H 2.167766 2.661038 1.097409 3.353785 4.133780 14 H 1.911930 2.759964 2.366413 0.976298 3.429960 15 H 2.735317 2.156235 4.190515 3.147366 1.100960 16 H 2.832297 2.167171 4.218027 2.628289 1.096391 17 H 3.201510 1.920941 3.844321 4.324799 2.408515 18 H 2.880898 4.172374 2.167534 3.597707 5.266368 19 H 2.679233 4.175685 2.152738 2.639864 5.137756 20 H 3.178016 3.951014 1.928314 3.421874 5.298045 21 H 4.463485 3.204208 5.729224 4.827809 1.965859 22 H 4.439991 5.723677 3.204034 4.697978 6.972009 6 7 8 9 10 6 O 0.000000 7 C 4.190502 0.000000 8 O 3.704212 2.410340 0.000000 9 O 2.700514 6.210430 5.231720 0.000000 10 O 5.109231 1.432398 2.669134 7.264621 0.000000 11 H 2.571421 2.677275 3.316382 4.021428 4.045977 12 H 2.082524 4.216558 2.684176 2.630013 5.003407 13 H 2.489415 2.160607 2.083320 4.885999 2.697012 14 H 3.991432 3.064420 2.056955 4.628175 3.938661 15 H 2.697296 5.125802 4.910188 2.094416 6.419628 16 H 3.360687 5.309708 4.405319 2.102636 6.460588 17 H 0.972996 5.156147 4.475597 2.154575 6.050861 18 H 4.205741 1.099624 3.360618 6.384130 2.097643 19 H 4.767008 1.098223 2.728309 6.414825 2.095808 20 H 4.478141 2.364785 0.974062 6.182697 2.083471 21 H 3.525617 6.965135 6.105527 0.968078 8.091557 22 H 5.977633 1.967079 3.466445 8.078047 0.968163 11 12 13 14 15 11 H 0.000000 12 H 3.052194 0.000000 13 H 2.595709 2.872219 0.000000 14 H 2.788953 2.684229 3.351151 0.000000 15 H 2.532819 3.056780 4.417226 3.904860 0.000000 16 H 3.232441 2.453498 4.678833 3.077069 1.785821 17 H 3.385590 2.386737 3.398865 4.661729 2.771170 18 H 2.599447 4.723286 2.442264 3.870543 5.116228 19 H 2.805390 4.508611 3.057839 2.695768 5.154438 20 H 3.994753 3.621686 2.441157 2.792088 5.816462 21 H 4.601896 3.548073 5.761029 5.297704 2.286063 22 H 4.636603 5.859076 3.619526 4.473888 7.083833 16 17 18 19 20 16 H 0.000000 17 H 3.423859 0.000000 18 H 5.655981 5.170919 0.000000 19 H 5.173769 5.701149 1.787878 0.000000 20 H 5.364262 5.282472 3.378645 2.746207 0.000000 21 H 2.424535 2.942130 7.080661 7.093822 7.065892 22 H 7.130650 6.933321 2.456107 2.261735 2.829126 21 22 21 H 0.000000 22 H 8.870284 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016687 0.369290 -0.438419 2 6 0 1.294852 -0.223119 0.171854 3 6 0 -1.240029 -0.353862 0.070580 4 8 0 -0.088849 1.761002 -0.162984 5 6 0 2.541828 0.548328 -0.246735 6 8 0 1.392264 -1.569841 -0.277764 7 6 0 -2.468945 -0.017823 -0.770318 8 8 0 -1.447572 0.106484 1.409380 9 8 0 3.650497 -0.195479 0.273858 10 8 0 -3.600381 -0.510314 -0.042946 11 1 0 0.084055 0.256901 -1.528287 12 1 0 1.216746 -0.188455 1.270742 13 1 0 -1.070169 -1.438020 0.063164 14 1 0 -0.502129 1.798513 0.720731 15 1 0 2.586869 0.599984 -1.345559 16 1 0 2.513334 1.568966 0.152714 17 1 0 2.302214 -1.841391 -0.065699 18 1 0 -2.394020 -0.493487 -1.758904 19 1 0 -2.526942 1.070767 -0.903365 20 1 0 -2.388537 -0.066174 1.592605 21 1 0 4.463493 0.154158 -0.118529 22 1 0 -4.398937 -0.093462 -0.397746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9266439 0.6227537 0.5823976 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.7345399070 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.818407185 A.U. after 9 cycles Convg = 0.4752D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000165281 RMS 0.000047133 Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.79D-01 RLast= 3.66D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00199 0.00280 0.00322 0.00466 0.00494 Eigenvalues --- 0.01011 0.01359 0.01388 0.01428 0.04235 Eigenvalues --- 0.04386 0.04432 0.04827 0.05195 0.05597 Eigenvalues --- 0.05847 0.05922 0.06042 0.06154 0.07299 Eigenvalues --- 0.07532 0.07759 0.11046 0.11657 0.13454 Eigenvalues --- 0.13638 0.15832 0.15908 0.16015 0.16122 Eigenvalues --- 0.16658 0.16882 0.17359 0.18205 0.19053 Eigenvalues --- 0.19829 0.20826 0.22525 0.23975 0.28202 Eigenvalues --- 0.29006 0.29426 0.31787 0.34369 0.34459 Eigenvalues --- 0.34541 0.34582 0.34631 0.34745 0.34814 Eigenvalues --- 0.41278 0.41718 0.41939 0.42146 0.43635 Eigenvalues --- 0.50839 0.51266 0.51333 0.51368 0.51473 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.89096 0.18692 -0.03383 -0.11868 0.02316 DIIS coeff's: 0.02901 0.02739 0.01152 -0.02918 0.01153 DIIS coeff's: 0.00121 Cosine: 0.979 > 0.500 Length: 1.110 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00334183 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90126 0.00002 -0.00004 0.00020 0.00016 2.90142 R2 2.90389 -0.00005 0.00027 -0.00032 -0.00004 2.90385 R3 2.68837 -0.00012 0.00004 -0.00015 -0.00011 2.68826 R4 2.07438 -0.00003 0.00003 -0.00010 -0.00007 2.07432 R5 2.88163 -0.00002 0.00011 -0.00013 -0.00002 2.88161 R6 2.68933 -0.00002 -0.00007 -0.00003 -0.00011 2.68923 R7 2.08287 -0.00002 0.00004 -0.00010 -0.00006 2.08281 R8 2.88471 -0.00012 0.00018 -0.00049 -0.00032 2.88439 R9 2.70394 -0.00004 0.00010 -0.00016 -0.00006 2.70388 R10 2.07380 0.00002 -0.00002 0.00005 0.00003 2.07384 R11 1.84494 -0.00008 -0.00010 -0.00003 -0.00013 1.84481 R12 2.70793 -0.00016 -0.00005 -0.00029 -0.00034 2.70759 R13 2.08051 -0.00001 0.00005 -0.00005 -0.00001 2.08050 R14 2.07188 0.00001 -0.00003 0.00002 -0.00001 2.07187 R15 1.83870 0.00002 -0.00002 0.00009 0.00006 1.83876 R16 2.70684 -0.00015 0.00000 -0.00032 -0.00031 2.70653 R17 2.07799 0.00000 0.00004 -0.00007 -0.00002 2.07796 R18 2.07534 0.00002 -0.00002 0.00007 0.00005 2.07539 R19 1.84071 -0.00000 -0.00007 0.00005 -0.00002 1.84069 R20 1.82940 -0.00001 -0.00007 0.00004 -0.00003 1.82937 R21 1.82956 -0.00001 -0.00005 0.00002 -0.00003 1.82953 A1 1.94723 0.00000 -0.00031 0.00009 -0.00022 1.94700 A2 1.94151 -0.00000 0.00019 -0.00008 0.00010 1.94161 A3 1.87975 -0.00001 -0.00032 0.00008 -0.00024 1.87950 A4 1.91301 -0.00001 -0.00000 0.00001 0.00001 1.91301 A5 1.90803 0.00003 0.00070 -0.00036 0.00034 1.90837 A6 1.87228 -0.00001 -0.00024 0.00026 0.00002 1.87231 A7 1.95678 -0.00001 0.00008 -0.00013 -0.00005 1.95674 A8 1.87187 -0.00003 -0.00043 0.00006 -0.00037 1.87150 A9 1.90199 0.00003 -0.00011 0.00051 0.00040 1.90239 A10 1.91351 0.00001 0.00003 -0.00010 -0.00007 1.91343 A11 1.89201 -0.00002 -0.00007 -0.00009 -0.00016 1.89185 A12 1.92794 0.00002 0.00052 -0.00026 0.00026 1.92820 A13 1.95230 0.00015 0.00042 0.00031 0.00074 1.95304 A14 1.85161 -0.00005 -0.00032 0.00027 -0.00005 1.85157 A15 1.91356 -0.00001 -0.00008 0.00027 0.00018 1.91374 A16 1.90480 -0.00008 -0.00003 -0.00071 -0.00073 1.90406 A17 1.91597 -0.00007 -0.00001 -0.00049 -0.00049 1.91548 A18 1.92476 0.00006 -0.00000 0.00038 0.00037 1.92513 A19 1.81753 -0.00013 -0.00030 -0.00041 -0.00071 1.81683 A20 1.84456 -0.00005 -0.00031 0.00005 -0.00026 1.84429 A21 1.90833 0.00004 -0.00012 0.00034 0.00022 1.90856 A22 1.92803 -0.00001 0.00011 -0.00020 -0.00009 1.92794 A23 1.93402 0.00002 0.00015 -0.00005 0.00011 1.93413 A24 1.95083 0.00001 0.00013 -0.00012 0.00002 1.95084 A25 1.89759 -0.00001 0.00002 -0.00001 0.00001 1.89761 A26 1.83305 -0.00000 -0.00001 -0.00006 -0.00007 1.83298 A27 1.85509 -0.00017 -0.00020 -0.00045 -0.00066 1.85443 A28 1.92320 0.00004 0.00013 -0.00001 0.00011 1.92331 A29 1.90440 0.00004 -0.00017 0.00033 0.00017 1.90457 A30 1.94080 0.00005 -0.00008 0.00028 0.00020 1.94100 A31 1.93972 0.00006 0.00026 -0.00006 0.00020 1.93992 A32 1.90018 -0.00002 0.00006 -0.00008 -0.00002 1.90016 A33 1.83288 0.00002 0.00020 -0.00022 -0.00001 1.83287 A34 1.89128 -0.00001 0.00046 -0.00041 0.00006 1.89133 A35 1.89377 0.00001 0.00049 -0.00040 0.00009 1.89385 D1 -3.07033 0.00003 0.00203 0.00260 0.00462 -3.06571 D2 1.11152 0.00004 0.00222 0.00276 0.00498 1.11651 D3 -0.97581 0.00002 0.00191 0.00275 0.00466 -0.97115 D4 -0.92818 0.00002 0.00193 0.00261 0.00454 -0.92363 D5 -3.02951 0.00002 0.00213 0.00278 0.00491 -3.02460 D6 1.16634 0.00000 0.00182 0.00277 0.00459 1.17093 D7 1.11889 0.00000 0.00156 0.00293 0.00449 1.12338 D8 -0.98244 0.00001 0.00175 0.00310 0.00485 -0.97759 D9 -3.06978 -0.00001 0.00144 0.00309 0.00453 -3.06525 D10 -2.89620 -0.00003 0.00060 0.00039 0.00099 -2.89520 D11 1.31174 0.00002 0.00060 0.00091 0.00151 1.31324 D12 -0.76652 -0.00002 0.00083 0.00017 0.00099 -0.76552 D13 1.22862 -0.00002 0.00059 0.00043 0.00101 1.22963 D14 -0.84663 0.00003 0.00058 0.00094 0.00152 -0.84511 D15 -2.92489 -0.00001 0.00081 0.00020 0.00101 -2.92387 D16 -0.81897 -0.00002 0.00047 0.00031 0.00078 -0.81819 D17 -2.89422 0.00003 0.00046 0.00083 0.00129 -2.89293 D18 1.31071 -0.00001 0.00069 0.00009 0.00078 1.31149 D19 -1.48101 -0.00008 -0.00426 -0.00191 -0.00617 -1.48718 D20 0.68071 -0.00008 -0.00453 -0.00184 -0.00638 0.67433 D21 2.75057 -0.00006 -0.00384 -0.00211 -0.00595 2.74462 D22 -3.03675 -0.00000 0.00020 -0.00009 0.00011 -3.03665 D23 -0.95426 0.00001 0.00015 0.00005 0.00020 -0.95406 D24 1.13337 0.00002 0.00017 0.00013 0.00030 1.13367 D25 -0.95977 -0.00004 -0.00027 -0.00016 -0.00043 -0.96020 D26 1.12273 -0.00002 -0.00032 -0.00002 -0.00034 1.12239 D27 -3.07282 -0.00002 -0.00030 0.00006 -0.00024 -3.07307 D28 1.14610 -0.00002 0.00034 -0.00059 -0.00026 1.14585 D29 -3.05459 -0.00001 0.00029 -0.00045 -0.00017 -3.05475 D30 -0.96696 0.00000 0.00031 -0.00037 -0.00006 -0.96702 D31 2.90205 -0.00004 -0.00261 0.00037 -0.00224 2.89981 D32 0.77344 -0.00002 -0.00246 0.00055 -0.00191 0.77153 D33 -1.31050 -0.00001 -0.00271 0.00088 -0.00183 -1.31233 D34 -2.93310 0.00001 0.00088 -0.00146 -0.00058 -2.93369 D35 1.24541 0.00003 0.00103 -0.00152 -0.00049 1.24493 D36 -0.84000 0.00001 0.00098 -0.00161 -0.00063 -0.84063 D37 -0.88962 -0.00001 0.00072 -0.00139 -0.00067 -0.89028 D38 -2.99429 0.00000 0.00087 -0.00144 -0.00057 -2.99486 D39 1.20349 -0.00002 0.00083 -0.00154 -0.00071 1.20277 D40 1.22178 -0.00003 0.00070 -0.00167 -0.00097 1.22081 D41 -0.88289 -0.00001 0.00085 -0.00173 -0.00088 -0.88376 D42 -2.96830 -0.00003 0.00081 -0.00182 -0.00102 -2.96932 D43 2.76782 0.00004 -0.00211 0.00207 -0.00004 2.76778 D44 0.66154 -0.00006 -0.00243 0.00193 -0.00050 0.66105 D45 -1.44449 0.00003 -0.00240 0.00275 0.00035 -1.44415 D46 2.94176 0.00001 -0.00001 -0.00227 -0.00229 2.93947 D47 0.87632 -0.00002 0.00023 -0.00268 -0.00245 0.87387 D48 -1.24323 -0.00002 -0.00001 -0.00255 -0.00256 -1.24579 D49 2.84937 -0.00000 -0.00014 -0.00229 -0.00243 2.84695 D50 -1.34053 -0.00003 -0.00016 -0.00243 -0.00259 -1.34312 D51 0.77937 0.00002 0.00005 -0.00239 -0.00234 0.77703 Item Value Threshold Converged? Maximum Force 0.000165 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.009835 0.010000 YES RMS Displacement 0.003343 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5367 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.4226 -DE/DX = -0.0001 ! ! R4 R(1,11) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5249 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4231 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1022 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5265 -DE/DX = -0.0001 ! ! R9 R(3,8) 1.4309 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,14) 0.9763 -DE/DX = -0.0001 ! ! R12 R(5,9) 1.433 -DE/DX = -0.0002 ! ! R13 R(5,15) 1.101 -DE/DX = 0.0 ! ! R14 R(5,16) 1.0964 -DE/DX = 0.0 ! ! R15 R(6,17) 0.973 -DE/DX = 0.0 ! ! R16 R(7,10) 1.4324 -DE/DX = -0.0002 ! ! R17 R(7,18) 1.0996 -DE/DX = 0.0 ! ! R18 R(7,19) 1.0982 -DE/DX = 0.0 ! ! R19 R(8,20) 0.9741 -DE/DX = 0.0 ! ! R20 R(9,21) 0.9681 -DE/DX = 0.0 ! ! R21 R(10,22) 0.9682 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.5679 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.2402 -DE/DX = 0.0 ! ! A3 A(2,1,11) 107.7015 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6072 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.3219 -DE/DX = 0.0 ! ! A6 A(4,1,11) 107.2738 -DE/DX = 0.0 ! ! A7 A(1,2,5) 112.1154 -DE/DX = 0.0 ! ! A8 A(1,2,6) 107.2504 -DE/DX = 0.0 ! ! A9 A(1,2,12) 108.976 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.6358 -DE/DX = 0.0 ! ! A11 A(5,2,12) 108.404 -DE/DX = 0.0 ! ! A12 A(6,2,12) 110.4626 -DE/DX = 0.0 ! ! A13 A(1,3,7) 111.8588 -DE/DX = 0.0002 ! ! A14 A(1,3,8) 106.0897 -DE/DX = 0.0 ! ! A15 A(1,3,13) 109.6389 -DE/DX = 0.0 ! ! A16 A(7,3,8) 109.1367 -DE/DX = -0.0001 ! ! A17 A(7,3,13) 109.777 -DE/DX = -0.0001 ! ! A18 A(8,3,13) 110.2804 -DE/DX = 0.0001 ! ! A19 A(1,4,14) 104.137 -DE/DX = -0.0001 ! ! A20 A(2,5,9) 105.6855 -DE/DX = 0.0 ! ! A21 A(2,5,15) 109.3393 -DE/DX = 0.0 ! ! A22 A(2,5,16) 110.4681 -DE/DX = 0.0 ! ! A23 A(9,5,15) 110.8114 -DE/DX = 0.0 ! ! A24 A(9,5,16) 111.7741 -DE/DX = 0.0 ! ! A25 A(15,5,16) 108.724 -DE/DX = 0.0 ! ! A26 A(2,6,17) 105.026 -DE/DX = 0.0 ! ! A27 A(3,7,10) 106.289 -DE/DX = -0.0002 ! ! A28 A(3,7,18) 110.1914 -DE/DX = 0.0 ! ! A29 A(3,7,19) 109.1142 -DE/DX = 0.0 ! ! A30 A(10,7,18) 111.1996 -DE/DX = 0.0001 ! ! A31 A(10,7,19) 111.1378 -DE/DX = 0.0001 ! ! A32 A(18,7,19) 108.8723 -DE/DX = 0.0 ! ! A33 A(3,8,20) 105.0162 -DE/DX = 0.0 ! ! A34 A(5,9,21) 108.3621 -DE/DX = 0.0 ! ! A35 A(7,10,22) 108.5048 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -175.9169 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 63.6856 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -55.9098 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -53.1807 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -173.5782 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 66.8264 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 64.1076 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -56.2899 -DE/DX = 0.0 ! ! D9 D(11,1,2,12) -175.8853 -DE/DX = 0.0 ! ! D10 D(2,1,3,7) -165.94 -DE/DX = 0.0 ! ! D11 D(2,1,3,8) 75.157 -DE/DX = 0.0 ! ! D12 D(2,1,3,13) -43.9181 -DE/DX = 0.0 ! ! D13 D(4,1,3,7) 70.3946 -DE/DX = 0.0 ! ! D14 D(4,1,3,8) -48.5085 -DE/DX = 0.0 ! ! D15 D(4,1,3,13) -167.5836 -DE/DX = 0.0 ! ! D16 D(11,1,3,7) -46.9236 -DE/DX = 0.0 ! ! D17 D(11,1,3,8) -165.8267 -DE/DX = 0.0 ! ! D18 D(11,1,3,13) 75.0982 -DE/DX = 0.0 ! ! D19 D(2,1,4,14) -84.8558 -DE/DX = -0.0001 ! ! D20 D(3,1,4,14) 39.0018 -DE/DX = -0.0001 ! ! D21 D(11,1,4,14) 157.5962 -DE/DX = -0.0001 ! ! D22 D(1,2,5,9) -173.9932 -DE/DX = 0.0 ! ! D23 D(1,2,5,15) -54.675 -DE/DX = 0.0 ! ! D24 D(1,2,5,16) 64.9374 -DE/DX = 0.0 ! ! D25 D(6,2,5,9) -54.9906 -DE/DX = 0.0 ! ! D26 D(6,2,5,15) 64.3277 -DE/DX = 0.0 ! ! D27 D(6,2,5,16) -176.0599 -DE/DX = 0.0 ! ! D28 D(12,2,5,9) 65.6669 -DE/DX = 0.0 ! ! D29 D(12,2,5,15) -175.0148 -DE/DX = 0.0 ! ! D30 D(12,2,5,16) -55.4025 -DE/DX = 0.0 ! ! D31 D(1,2,6,17) 166.2751 -DE/DX = 0.0 ! ! D32 D(5,2,6,17) 44.3147 -DE/DX = 0.0 ! ! D33 D(12,2,6,17) -75.0862 -DE/DX = 0.0 ! ! D34 D(1,3,7,10) -168.0543 -DE/DX = 0.0 ! ! D35 D(1,3,7,18) 71.357 -DE/DX = 0.0 ! ! D36 D(1,3,7,19) -48.1282 -DE/DX = 0.0 ! ! D37 D(8,3,7,10) -50.9714 -DE/DX = 0.0 ! ! D38 D(8,3,7,18) -171.5601 -DE/DX = 0.0 ! ! D39 D(8,3,7,19) 68.9547 -DE/DX = 0.0 ! ! D40 D(13,3,7,10) 70.0031 -DE/DX = 0.0 ! ! D41 D(13,3,7,18) -50.5857 -DE/DX = 0.0 ! ! D42 D(13,3,7,19) -170.0708 -DE/DX = 0.0 ! ! D43 D(1,3,8,20) 158.5843 -DE/DX = 0.0 ! ! D44 D(7,3,8,20) 37.9036 -DE/DX = -0.0001 ! ! D45 D(13,3,8,20) -82.7633 -DE/DX = 0.0 ! ! D46 D(2,5,9,21) 168.5504 -DE/DX = 0.0 ! ! D47 D(15,5,9,21) 50.2095 -DE/DX = 0.0 ! ! D48 D(16,5,9,21) -71.2319 -DE/DX = 0.0 ! ! D49 D(3,7,10,22) 163.2571 -DE/DX = 0.0 ! ! D50 D(18,7,10,22) -76.8068 -DE/DX = 0.0 ! ! D51 D(19,7,10,22) 44.6545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535281 0.000000 3 C 1.536673 2.540270 0.000000 4 O 1.422626 2.442024 2.419177 0.000000 5 C 2.538727 1.524892 3.900907 2.897940 0.000000 6 O 2.382908 1.423133 2.920430 3.647106 2.410207 7 C 2.537396 3.885357 1.526521 3.032809 5.069765 8 O 2.372231 3.026713 1.430865 2.656291 4.342033 9 O 3.745782 2.358015 4.897311 4.242801 1.432973 10 O 3.743432 4.908353 2.368254 4.183795 6.236103 11 H 1.097716 2.141711 2.163933 2.038692 2.787105 12 H 2.161585 1.102205 2.739250 2.749641 2.145093 13 H 2.167766 2.661038 1.097409 3.353785 4.133780 14 H 1.911930 2.759964 2.366413 0.976298 3.429960 15 H 2.735317 2.156235 4.190515 3.147366 1.100960 16 H 2.832297 2.167171 4.218027 2.628289 1.096391 17 H 3.201510 1.920941 3.844321 4.324799 2.408515 18 H 2.880898 4.172374 2.167534 3.597707 5.266368 19 H 2.679233 4.175685 2.152738 2.639864 5.137756 20 H 3.178016 3.951014 1.928314 3.421874 5.298045 21 H 4.463485 3.204208 5.729224 4.827809 1.965859 22 H 4.439991 5.723677 3.204034 4.697978 6.972009 6 7 8 9 10 6 O 0.000000 7 C 4.190502 0.000000 8 O 3.704212 2.410340 0.000000 9 O 2.700514 6.210430 5.231720 0.000000 10 O 5.109231 1.432398 2.669134 7.264621 0.000000 11 H 2.571421 2.677275 3.316382 4.021428 4.045977 12 H 2.082524 4.216558 2.684176 2.630013 5.003407 13 H 2.489415 2.160607 2.083320 4.885999 2.697012 14 H 3.991432 3.064420 2.056955 4.628175 3.938661 15 H 2.697296 5.125802 4.910188 2.094416 6.419628 16 H 3.360687 5.309708 4.405319 2.102636 6.460588 17 H 0.972996 5.156147 4.475597 2.154575 6.050861 18 H 4.205741 1.099624 3.360618 6.384130 2.097643 19 H 4.767008 1.098223 2.728309 6.414825 2.095808 20 H 4.478141 2.364785 0.974062 6.182697 2.083471 21 H 3.525617 6.965135 6.105527 0.968078 8.091557 22 H 5.977633 1.967079 3.466445 8.078047 0.968163 11 12 13 14 15 11 H 0.000000 12 H 3.052194 0.000000 13 H 2.595709 2.872219 0.000000 14 H 2.788953 2.684229 3.351151 0.000000 15 H 2.532819 3.056780 4.417226 3.904860 0.000000 16 H 3.232441 2.453498 4.678833 3.077069 1.785821 17 H 3.385590 2.386737 3.398865 4.661729 2.771170 18 H 2.599447 4.723286 2.442264 3.870543 5.116228 19 H 2.805390 4.508611 3.057839 2.695768 5.154438 20 H 3.994753 3.621686 2.441157 2.792088 5.816462 21 H 4.601896 3.548073 5.761029 5.297704 2.286063 22 H 4.636603 5.859076 3.619526 4.473888 7.083833 16 17 18 19 20 16 H 0.000000 17 H 3.423859 0.000000 18 H 5.655981 5.170919 0.000000 19 H 5.173769 5.701149 1.787878 0.000000 20 H 5.364262 5.282472 3.378645 2.746207 0.000000 21 H 2.424535 2.942130 7.080661 7.093822 7.065892 22 H 7.130650 6.933321 2.456107 2.261735 2.829126 21 22 21 H 0.000000 22 H 8.870284 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016687 0.369290 -0.438419 2 6 0 1.294852 -0.223119 0.171854 3 6 0 -1.240029 -0.353862 0.070580 4 8 0 -0.088849 1.761002 -0.162984 5 6 0 2.541828 0.548328 -0.246735 6 8 0 1.392264 -1.569841 -0.277764 7 6 0 -2.468945 -0.017823 -0.770318 8 8 0 -1.447572 0.106484 1.409380 9 8 0 3.650497 -0.195479 0.273858 10 8 0 -3.600381 -0.510314 -0.042946 11 1 0 0.084055 0.256901 -1.528287 12 1 0 1.216746 -0.188455 1.270742 13 1 0 -1.070169 -1.438020 0.063164 14 1 0 -0.502129 1.798513 0.720731 15 1 0 2.586869 0.599984 -1.345559 16 1 0 2.513334 1.568966 0.152714 17 1 0 2.302214 -1.841391 -0.065699 18 1 0 -2.394020 -0.493487 -1.758904 19 1 0 -2.526942 1.070767 -0.903365 20 1 0 -2.388537 -0.066174 1.592605 21 1 0 4.463493 0.154158 -0.118529 22 1 0 -4.398937 -0.093462 -0.397746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9266439 0.6227537 0.5823976 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16268 -19.15270 -19.14592 -19.13712 -19.13147 Alpha occ. eigenvalues -- -10.23611 -10.23101 -10.23072 -10.22605 -10.22318 Alpha occ. eigenvalues -- -1.04380 -1.03016 -1.02066 -0.99983 -0.99629 Alpha occ. eigenvalues -- -0.76832 -0.73506 -0.67338 -0.60143 -0.58391 Alpha occ. eigenvalues -- -0.53813 -0.52340 -0.50761 -0.48614 -0.47340 Alpha occ. eigenvalues -- -0.46491 -0.45578 -0.42756 -0.41762 -0.40172 Alpha occ. eigenvalues -- -0.37591 -0.36262 -0.35017 -0.34563 -0.32978 Alpha occ. eigenvalues -- -0.32205 -0.28684 -0.27870 -0.27444 -0.26127 Alpha occ. eigenvalues -- -0.25324 Alpha virt. eigenvalues -- 0.05529 0.06248 0.09672 0.11766 0.12167 Alpha virt. eigenvalues -- 0.13851 0.14531 0.16055 0.16863 0.17433 Alpha virt. eigenvalues -- 0.18208 0.18620 0.19846 0.20972 0.21632 Alpha virt. eigenvalues -- 0.22879 0.24395 0.26392 0.30197 0.31389 Alpha virt. eigenvalues -- 0.32711 0.52207 0.53947 0.55232 0.55573 Alpha virt. eigenvalues -- 0.59479 0.60161 0.61331 0.62766 0.65104 Alpha virt. eigenvalues -- 0.67919 0.70642 0.72901 0.74714 0.76325 Alpha virt. eigenvalues -- 0.79719 0.80322 0.81776 0.81941 0.82693 Alpha virt. eigenvalues -- 0.83759 0.84965 0.86568 0.88835 0.89642 Alpha virt. eigenvalues -- 0.91205 0.91903 0.93536 0.95245 0.95906 Alpha virt. eigenvalues -- 0.97512 1.00263 1.02299 1.03999 1.06547 Alpha virt. eigenvalues -- 1.07874 1.08756 1.10177 1.13802 1.16001 Alpha virt. eigenvalues -- 1.19470 1.22938 1.23991 1.26540 1.30069 Alpha virt. eigenvalues -- 1.32650 1.33861 1.37235 1.41808 1.46808 Alpha virt. eigenvalues -- 1.48874 1.54041 1.57648 1.60846 1.61280 Alpha virt. eigenvalues -- 1.66085 1.67297 1.70006 1.72929 1.73446 Alpha virt. eigenvalues -- 1.74929 1.76270 1.80900 1.82199 1.86119 Alpha virt. eigenvalues -- 1.89559 1.91654 1.92787 1.95144 1.97934 Alpha virt. eigenvalues -- 1.98796 2.03549 2.04738 2.07585 2.07943 Alpha virt. eigenvalues -- 2.10186 2.14096 2.14718 2.17649 2.22192 Alpha virt. eigenvalues -- 2.27256 2.29797 2.30925 2.36909 2.37844 Alpha virt. eigenvalues -- 2.38139 2.41012 2.45334 2.48084 2.52073 Alpha virt. eigenvalues -- 2.52629 2.55526 2.56309 2.59434 2.63743 Alpha virt. eigenvalues -- 2.67679 2.72094 2.81845 2.85944 2.89768 Alpha virt. eigenvalues -- 2.93342 2.96907 2.98632 3.75150 3.76744 Alpha virt. eigenvalues -- 3.79701 3.82605 3.93775 4.23865 4.31840 Alpha virt. eigenvalues -- 4.42601 4.55507 4.66580 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.114126 2 C 0.123195 3 C 0.110786 4 O -0.650421 5 C -0.050921 6 O -0.655559 7 C -0.065269 8 O -0.668176 9 O -0.640374 10 O -0.637842 11 H 0.134619 12 H 0.135531 13 H 0.164377 14 H 0.408083 15 H 0.122833 16 H 0.145793 17 H 0.409578 18 H 0.135576 19 H 0.142713 20 H 0.416453 21 H 0.400797 22 H 0.404102 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.248745 2 C 0.258726 3 C 0.275163 4 O -0.242338 5 C 0.217705 6 O -0.245981 7 C 0.213020 8 O -0.251722 9 O -0.239577 10 O -0.233741 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1959.1478 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6815 Y= 1.1875 Z= -1.3851 Tot= 1.9475 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H12O5\MILO\20-Dec-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_arabitol_3814\\0,1\C,-0.3199698061, -0.4733873846,0.0488719227\C,1.2107052804,-0.5141953622,0.1604763819\C ,-0.8505065673,0.9684241321,0.0816388785\O,-0.7677135529,-1.1200011217 ,-1.1365731228\C,1.7583041099,-1.9313062357,0.0292208015\O,1.555140908 1,0.0153892297,1.4357062753\C,-2.3579941065,1.0141073161,0.3175649572\ O,-0.5596348863,1.5272931921,-1.2030537135\O,3.1628735207,-1.829995794 4,0.2944233207\O,-2.7665111664,2.3599339914,0.0462188883\H,-0.73166529 84,-1.0313205697,0.8998704692\H,1.6452191975,0.1025818542,-0.643040453 \H,-0.3342993242,1.5335950593,0.8680344562\H,-0.7065140715,-0.42849589 68,-1.8230375445\H,1.2665632388,-2.5821362273,0.7686288334\H,1.5613627 96,-2.3270287293,-0.9741190095\H,2.4887357053,-0.2260969769,1.56534408 45\H,-2.5886606107,0.7299328339,1.354488844\H,-2.8500602715,0.30609309 77,-0.3626419833\H,-1.1785594365,2.273196259,-1.2997894219\H,3.5183889 151,-2.7241109861,0.4009250037\H,-3.7269828877,2.3709795101,-0.0750741 139\\Version=IA64L-G03RevC.02\State=1-A\HF=-573.8184072\RMSD=4.752e-09 \RMSF=5.735e-05\Dipole=-0.6353516,-0.4274018,0.027376\PG=C01 [X(C5H12O 5)]\\@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 7 minutes 10.1 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 22:29:28 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31238.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32688. 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 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------- L_arabitol_3814 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.3199698061,-0.4733873846,0.0488719227 C,0,1.2107052804,-0.5141953622,0.1604763819 C,0,-0.8505065673,0.9684241321,0.0816388785 O,0,-0.7677135529,-1.1200011217,-1.1365731228 C,0,1.7583041099,-1.9313062357,0.0292208015 O,0,1.5551409081,0.0153892297,1.4357062753 C,0,-2.3579941065,1.0141073161,0.3175649572 O,0,-0.5596348863,1.5272931921,-1.2030537135 O,0,3.1628735207,-1.8299957944,0.2944233207 O,0,-2.7665111664,2.3599339914,0.0462188883 H,0,-0.7316652984,-1.0313205697,0.8998704692 H,0,1.6452191975,0.1025818542,-0.643040453 H,0,-0.3342993242,1.5335950593,0.8680344562 H,0,-0.7065140715,-0.4284958968,-1.8230375445 H,0,1.2665632388,-2.5821362273,0.7686288334 H,0,1.561362796,-2.3270287293,-0.9741190095 H,0,2.4887357053,-0.2260969769,1.5653440845 H,0,-2.5886606107,0.7299328339,1.354488844 H,0,-2.8500602715,0.3060930977,-0.3626419833 H,0,-1.1785594365,2.273196259,-1.2997894219 H,0,3.5183889151,-2.7241109861,0.4009250037 H,0,-3.7269828877,2.3709795101,-0.0750741139 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535281 0.000000 3 C 1.536673 2.540270 0.000000 4 O 1.422626 2.442024 2.419177 0.000000 5 C 2.538727 1.524892 3.900907 2.897940 0.000000 6 O 2.382908 1.423133 2.920430 3.647106 2.410207 7 C 2.537396 3.885357 1.526521 3.032809 5.069765 8 O 2.372231 3.026713 1.430865 2.656291 4.342033 9 O 3.745782 2.358015 4.897311 4.242801 1.432973 10 O 3.743432 4.908353 2.368254 4.183795 6.236103 11 H 1.097716 2.141711 2.163933 2.038692 2.787105 12 H 2.161585 1.102205 2.739250 2.749641 2.145093 13 H 2.167766 2.661038 1.097409 3.353785 4.133780 14 H 1.911930 2.759964 2.366413 0.976298 3.429960 15 H 2.735317 2.156235 4.190515 3.147366 1.100960 16 H 2.832297 2.167171 4.218027 2.628289 1.096391 17 H 3.201510 1.920941 3.844321 4.324799 2.408515 18 H 2.880898 4.172374 2.167534 3.597707 5.266368 19 H 2.679233 4.175685 2.152738 2.639864 5.137756 20 H 3.178016 3.951014 1.928314 3.421874 5.298045 21 H 4.463485 3.204208 5.729224 4.827809 1.965859 22 H 4.439991 5.723677 3.204034 4.697978 6.972009 6 7 8 9 10 6 O 0.000000 7 C 4.190502 0.000000 8 O 3.704212 2.410340 0.000000 9 O 2.700514 6.210430 5.231720 0.000000 10 O 5.109231 1.432398 2.669134 7.264621 0.000000 11 H 2.571421 2.677275 3.316382 4.021428 4.045977 12 H 2.082524 4.216558 2.684176 2.630013 5.003407 13 H 2.489415 2.160607 2.083320 4.885999 2.697012 14 H 3.991432 3.064420 2.056955 4.628175 3.938661 15 H 2.697296 5.125802 4.910188 2.094416 6.419628 16 H 3.360687 5.309708 4.405319 2.102636 6.460588 17 H 0.972996 5.156147 4.475597 2.154575 6.050861 18 H 4.205741 1.099624 3.360618 6.384130 2.097643 19 H 4.767008 1.098223 2.728309 6.414825 2.095808 20 H 4.478141 2.364785 0.974062 6.182697 2.083471 21 H 3.525617 6.965135 6.105527 0.968078 8.091557 22 H 5.977633 1.967079 3.466445 8.078047 0.968163 11 12 13 14 15 11 H 0.000000 12 H 3.052194 0.000000 13 H 2.595709 2.872219 0.000000 14 H 2.788953 2.684229 3.351151 0.000000 15 H 2.532819 3.056780 4.417226 3.904860 0.000000 16 H 3.232441 2.453498 4.678833 3.077069 1.785821 17 H 3.385590 2.386737 3.398865 4.661729 2.771170 18 H 2.599447 4.723286 2.442264 3.870543 5.116228 19 H 2.805390 4.508611 3.057839 2.695768 5.154438 20 H 3.994753 3.621686 2.441157 2.792088 5.816462 21 H 4.601896 3.548073 5.761029 5.297704 2.286063 22 H 4.636603 5.859076 3.619526 4.473888 7.083833 16 17 18 19 20 16 H 0.000000 17 H 3.423859 0.000000 18 H 5.655981 5.170919 0.000000 19 H 5.173769 5.701149 1.787878 0.000000 20 H 5.364262 5.282472 3.378645 2.746207 0.000000 21 H 2.424535 2.942130 7.080661 7.093822 7.065892 22 H 7.130650 6.933321 2.456107 2.261735 2.829126 21 22 21 H 0.000000 22 H 8.870284 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016687 0.369290 -0.438419 2 6 0 1.294852 -0.223119 0.171854 3 6 0 -1.240029 -0.353862 0.070580 4 8 0 -0.088849 1.761002 -0.162984 5 6 0 2.541828 0.548328 -0.246735 6 8 0 1.392264 -1.569841 -0.277764 7 6 0 -2.468945 -0.017823 -0.770318 8 8 0 -1.447572 0.106484 1.409380 9 8 0 3.650497 -0.195479 0.273858 10 8 0 -3.600381 -0.510314 -0.042946 11 1 0 0.084055 0.256901 -1.528287 12 1 0 1.216746 -0.188455 1.270742 13 1 0 -1.070169 -1.438020 0.063164 14 1 0 -0.502129 1.798513 0.720731 15 1 0 2.586869 0.599984 -1.345559 16 1 0 2.513334 1.568966 0.152714 17 1 0 2.302214 -1.841391 -0.065699 18 1 0 -2.394020 -0.493487 -1.758904 19 1 0 -2.526942 1.070767 -0.903365 20 1 0 -2.388537 -0.066174 1.592605 21 1 0 4.463493 0.154158 -0.118529 22 1 0 -4.398937 -0.093462 -0.397746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9266439 0.6227537 0.5823976 150 basis functions, 222 primitive gaussians, 150 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.7345399070 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -570.134722531 A.U. after 11 cycles Convg = 0.2127D-08 -V/T = 2.0079 S**2 = 0.0000 NROrb= 150 NOA= 41 NOB= 41 NVA= 109 NVB= 109 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 141.8365 Anisotropy = 34.5050 XX= 141.0829 YX= -12.8611 ZX= 5.9155 XY= -6.1795 YY= 160.3292 ZY= 4.9089 XZ= 5.1115 YZ= 9.9876 ZZ= 124.0974 Eigenvalues: 119.9300 140.7396 164.8398 2 C Isotropic = 142.0530 Anisotropy = 38.2454 XX= 137.2974 YX= -13.9021 ZX= -3.0713 XY= -1.1215 YY= 165.1329 ZY= 10.2248 XZ= 4.3985 YZ= -0.0622 ZZ= 123.7287 Eigenvalues: 122.9283 135.6808 167.5499 3 C Isotropic = 145.1744 Anisotropy = 29.6597 XX= 139.6131 YX= -0.6076 ZX= -6.9209 XY= 3.7656 YY= 132.4054 ZY= 3.4168 XZ= -2.2160 YZ= 6.1144 ZZ= 163.5049 Eigenvalues: 131.0648 139.5110 164.9475 4 O Isotropic = 337.2338 Anisotropy = 48.6173 XX= 342.4946 YX= -27.0126 ZX= -25.4490 XY= -8.4034 YY= 318.4330 ZY= -6.1612 XZ= -16.9781 YZ= -2.4204 ZZ= 350.7738 Eigenvalues: 304.4041 337.6519 369.6453 5 C Isotropic = 143.8968 Anisotropy = 46.7573 XX= 166.3516 YX= -7.7342 ZX= 13.6018 XY= -13.3307 YY= 134.3788 ZY= -11.3860 XZ= 14.0989 YZ= -4.8629 ZZ= 130.9599 Eigenvalues: 123.7166 132.9054 175.0683 6 O Isotropic = 322.0137 Anisotropy = 37.3837 XX= 339.5895 YX= -22.8862 ZX= -6.1189 XY= 0.6470 YY= 304.4126 ZY= 1.7017 XZ= -1.8767 YZ= 34.5199 ZZ= 322.0390 Eigenvalues: 291.9134 327.1916 346.9361 7 C Isotropic = 146.8188 Anisotropy = 49.2734 XX= 170.4292 YX= 16.7643 ZX= -8.7977 XY= 11.2539 YY= 126.6652 ZY= -2.7664 XZ= -15.9533 YZ= -9.7645 ZZ= 143.3622 Eigenvalues: 122.1994 138.5893 179.6678 8 O Isotropic = 334.1241 Anisotropy = 26.8861 XX= 351.8874 YX= -1.6724 ZX= 2.0081 XY= 0.3191 YY= 327.5150 ZY= 23.5026 XZ= 2.2626 YZ= 2.3104 ZZ= 322.9698 Eigenvalues: 312.0297 338.2944 352.0482 9 O Isotropic = 330.5360 Anisotropy = 88.3006 XX= 365.2763 YX= 18.3316 ZX= -18.8851 XY= 47.8221 YY= 296.8319 ZY= -9.5943 XZ= -23.7616 YZ= -20.0051 ZZ= 329.4997 Eigenvalues: 282.6429 319.5620 389.4030 10 O Isotropic = 330.5843 Anisotropy = 84.6351 XX= 363.8215 YX= -15.1579 ZX= 18.1212 XY= -10.6629 YY= 319.9443 ZY= -22.7583 XZ= 54.0442 YZ= -11.0653 ZZ= 307.9871 Eigenvalues: 287.1665 317.5786 387.0077 11 H Isotropic = 29.2592 Anisotropy = 4.7455 XX= 29.2083 YX= 0.1442 ZX= 0.7025 XY= -1.0885 YY= 26.2056 ZY= 1.2329 XZ= -1.0461 YZ= -0.1744 ZZ= 32.3637 Eigenvalues: 26.0936 29.2611 32.4229 12 H Isotropic = 27.9666 Anisotropy = 4.7749 XX= 28.5361 YX= -0.3627 ZX= -1.0636 XY= -1.3385 YY= 25.1032 ZY= 2.0753 XZ= -0.5930 YZ= 1.1889 ZZ= 30.2606 Eigenvalues: 24.5402 28.2099 31.1499 13 H Isotropic = 27.7347 Anisotropy = 7.4277 XX= 28.4095 YX= -2.2888 ZX= -0.3689 XY= -1.0309 YY= 31.4905 ZY= 1.3786 XZ= -0.6254 YZ= 2.7719 ZZ= 23.3041 Eigenvalues: 22.8062 27.7114 32.6865 14 H Isotropic = 30.2724 Anisotropy = 16.9935 XX= 25.7167 YX= 2.2094 ZX= -8.7575 XY= 1.0508 YY= 29.1338 ZY= 3.3491 XZ= -8.8336 YZ= 4.5888 ZZ= 35.9668 Eigenvalues: 19.4358 29.7800 41.6014 15 H Isotropic = 28.6226 Anisotropy = 6.0802 XX= 29.9638 YX= -0.9646 ZX= 0.8258 XY= -1.1937 YY= 25.2236 ZY= -4.1222 XZ= -0.3934 YZ= -3.1606 ZZ= 30.6806 Eigenvalues: 23.2880 29.9038 32.6761 16 H Isotropic = 27.8409 Anisotropy = 5.6994 XX= 29.9903 YX= -1.0927 ZX= 0.5159 XY= 0.5179 YY= 31.4161 ZY= 1.6538 XZ= 1.4962 YZ= 1.1893 ZZ= 22.1163 Eigenvalues: 21.7728 30.1093 31.6405 17 H Isotropic = 30.2612 Anisotropy = 20.0121 XX= 40.0938 YX= -5.8457 ZX= 4.5494 XY= -5.6491 YY= 31.6891 ZY= 0.3066 XZ= 3.3497 YZ= -1.5635 ZZ= 19.0007 Eigenvalues: 18.2716 28.9094 43.6026 18 H Isotropic = 28.4355 Anisotropy = 7.0820 XX= 28.6076 YX= 0.8824 ZX= -0.6997 XY= 2.0354 YY= 24.1391 ZY= 2.0994 XZ= 0.4041 YZ= 2.4962 ZZ= 32.5596 Eigenvalues: 23.1661 28.9835 33.1568 19 H Isotropic = 28.3469 Anisotropy = 6.1383 XX= 30.3425 YX= 2.2796 ZX= 0.7803 XY= 0.5599 YY= 29.7035 ZY= -3.4022 XZ= 0.4396 YZ= -4.6054 ZZ= 24.9947 Eigenvalues: 22.5077 30.0940 32.4391 20 H Isotropic = 29.8238 Anisotropy = 21.0050 XX= 41.8168 YX= 4.8942 ZX= -4.6805 XY= 3.6111 YY= 18.0077 ZY= -0.8086 XZ= -3.9624 YZ= 0.9518 ZZ= 29.6468 Eigenvalues: 17.2152 28.4291 43.8271 21 H Isotropic = 32.5977 Anisotropy = 21.6815 XX= 44.4595 YX= 4.2708 ZX= -5.2562 XY= 3.4255 YY= 26.8196 ZY= -4.0992 XZ= -5.3143 YZ= -4.0242 ZZ= 26.5139 Eigenvalues: 22.5256 28.2154 47.0520 22 H Isotropic = 32.4446 Anisotropy = 21.6236 XX= 43.9404 YX= -5.2818 ZX= 4.6945 XY= -5.4719 YY= 26.2534 ZY= -3.7478 XZ= 3.9246 YZ= -4.2990 ZZ= 27.1400 Eigenvalues: 22.5678 27.9057 46.8603 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12214 -19.11069 -19.10511 -19.09459 -19.08701 Alpha occ. eigenvalues -- -10.22434 -10.21794 -10.21719 -10.21326 -10.20867 Alpha occ. eigenvalues -- -1.07151 -1.05635 -1.04614 -1.02335 -1.01935 Alpha occ. eigenvalues -- -0.79124 -0.75832 -0.69339 -0.61654 -0.59605 Alpha occ. eigenvalues -- -0.54898 -0.53221 -0.51876 -0.49723 -0.48541 Alpha occ. eigenvalues -- -0.47554 -0.46204 -0.43640 -0.42571 -0.40764 Alpha occ. eigenvalues -- -0.37973 -0.35686 -0.34552 -0.34075 -0.32334 Alpha occ. eigenvalues -- -0.31625 -0.28386 -0.27466 -0.27019 -0.25720 Alpha occ. eigenvalues -- -0.24695 Alpha virt. eigenvalues -- 0.09541 0.10173 0.13398 0.15731 0.15848 Alpha virt. eigenvalues -- 0.17381 0.18139 0.19552 0.20218 0.21178 Alpha virt. eigenvalues -- 0.21763 0.22604 0.23595 0.24776 0.25284 Alpha virt. eigenvalues -- 0.26507 0.27336 0.29935 0.33660 0.34463 Alpha virt. eigenvalues -- 0.36840 0.69861 0.71431 0.72423 0.75020 Alpha virt. eigenvalues -- 0.76270 0.76863 0.77802 0.78475 0.81312 Alpha virt. eigenvalues -- 0.84081 0.88972 0.90263 0.93942 0.95934 Alpha virt. eigenvalues -- 0.97216 1.00564 1.03398 1.04602 1.05120 Alpha virt. eigenvalues -- 1.05838 1.07828 1.08350 1.12653 1.14318 Alpha virt. eigenvalues -- 1.14861 1.19913 1.31253 1.42703 1.52987 Alpha virt. eigenvalues -- 1.56008 1.57942 1.59367 1.60351 1.61603 Alpha virt. eigenvalues -- 1.62441 1.64268 1.66702 1.68565 1.70107 Alpha virt. eigenvalues -- 1.72263 1.73967 1.75437 1.80579 1.84362 Alpha virt. eigenvalues -- 1.94750 2.00168 2.01582 2.04251 2.07513 Alpha virt. eigenvalues -- 2.09114 2.09612 2.13357 2.14404 2.16067 Alpha virt. eigenvalues -- 2.18460 2.19439 2.21860 2.22759 2.24617 Alpha virt. eigenvalues -- 2.25045 2.29578 2.31885 2.36362 2.41171 Alpha virt. eigenvalues -- 2.42523 2.47493 2.48935 2.50856 2.54194 Alpha virt. eigenvalues -- 2.59017 2.59925 2.61466 2.63813 2.68658 Alpha virt. eigenvalues -- 2.69302 2.72850 2.78684 2.80102 2.83392 Alpha virt. eigenvalues -- 2.84014 2.85388 2.86599 2.87645 3.23651 Alpha virt. eigenvalues -- 3.27349 3.36345 3.39491 3.45962 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.067545 2 C 0.032006 3 C 0.011935 4 O -0.489494 5 C -0.025848 6 O -0.494508 7 C -0.036097 8 O -0.495830 9 O -0.496177 10 O -0.492924 11 H 0.171519 12 H 0.164851 13 H 0.188678 14 H 0.258503 15 H 0.132994 16 H 0.149018 17 H 0.263514 18 H 0.142781 19 H 0.146637 20 H 0.270411 21 H 0.263487 22 H 0.266999 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.239063 2 C 0.196858 3 C 0.200613 4 O -0.230990 5 C 0.256164 6 O -0.230994 7 C 0.253321 8 O -0.225418 9 O -0.232690 10 O -0.225925 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1957.4572 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7185 Y= 1.2239 Z= -1.4471 Tot= 2.0268 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H12O5\MILO\20-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_arabitol_3814\\0,1\C ,0,-0.3199698061,-0.4733873846,0.0488719227\C,0,1.2107052804,-0.514195 3622,0.1604763819\C,0,-0.8505065673,0.9684241321,0.0816388785\O,0,-0.7 677135529,-1.1200011217,-1.1365731228\C,0,1.7583041099,-1.9313062357,0 .0292208015\O,0,1.5551409081,0.0153892297,1.4357062753\C,0,-2.35799410 65,1.0141073161,0.3175649572\O,0,-0.5596348863,1.5272931921,-1.2030537 135\O,0,3.1628735207,-1.8299957944,0.2944233207\O,0,-2.7665111664,2.35 99339914,0.0462188883\H,0,-0.7316652984,-1.0313205697,0.8998704692\H,0 ,1.6452191975,0.1025818542,-0.643040453\H,0,-0.3342993242,1.5335950593 ,0.8680344562\H,0,-0.7065140715,-0.4284958968,-1.8230375445\H,0,1.2665 632388,-2.5821362273,0.7686288334\H,0,1.561362796,-2.3270287293,-0.974 1190095\H,0,2.4887357053,-0.2260969769,1.5653440845\H,0,-2.5886606107, 0.7299328339,1.354488844\H,0,-2.8500602715,0.3060930977,-0.3626419833\ H,0,-1.1785594365,2.273196259,-1.2997894219\H,0,3.5183889151,-2.724110 9861,0.4009250037\H,0,-3.7269828877,2.3709795101,-0.0750741139\\Versio n=IA64L-G03RevC.02\State=1-A\HF=-570.1347225\RMSD=2.127e-09\Dipole=-0. 6635471,-0.4410111,0.0330109\PG=C01 [X(C5H12O5)]\\@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 54.9 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 22:30:25 2006.