Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15341.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15342. 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 23-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) --------------------------------- -------------- R_Lactate_3555 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.3895 -0.2467 1.0042 O 1.3833 1.2299 0.0132 O -0.4734 2.1771 -0.1386 C -0.5257 -0.1422 -0.1268 C 0.3841 -1.3938 -0.1538 C 0.164 1.1351 -0.0834 H -2.0035 0.5157 0.9442 H 1.7817 2.0138 0.0516 H -1.1513 -0.1701 -1.0238 H -0.2137 -2.3071 -0.1725 H 1.0179 -1.3871 -1.0434 H 1.0262 -1.4247 0.7292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.427 estimate D2E/DX2 ! ! R2 R(1,7) 0.9807 estimate D2E/DX2 ! ! R3 R(2,6) 1.2268 estimate D2E/DX2 ! ! R4 R(2,8) 0.8802 estimate D2E/DX2 ! ! R5 R(3,6) 1.2227 estimate D2E/DX2 ! ! R6 R(4,5) 1.5476 estimate D2E/DX2 ! ! R7 R(4,6) 1.4523 estimate D2E/DX2 ! ! R8 R(4,9) 1.094 estimate D2E/DX2 ! ! R9 R(5,10) 1.0917 estimate D2E/DX2 ! ! R10 R(5,11) 1.0923 estimate D2E/DX2 ! ! R11 R(5,12) 1.0922 estimate D2E/DX2 ! ! A1 A(4,1,7) 105.8762 estimate D2E/DX2 ! ! A2 A(6,2,8) 121.4756 estimate D2E/DX2 ! ! A3 A(1,4,5) 108.0878 estimate D2E/DX2 ! ! A4 A(1,4,6) 109.1601 estimate D2E/DX2 ! ! A5 A(1,4,9) 107.5685 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.6353 estimate D2E/DX2 ! ! A7 A(5,4,9) 107.5334 estimate D2E/DX2 ! ! A8 A(6,4,9) 108.5735 estimate D2E/DX2 ! ! A9 A(4,5,10) 110.7913 estimate D2E/DX2 ! ! A10 A(4,5,11) 110.5097 estimate D2E/DX2 ! ! A11 A(4,5,12) 110.756 estimate D2E/DX2 ! ! A12 A(10,5,11) 107.9935 estimate D2E/DX2 ! ! A13 A(10,5,12) 108.1856 estimate D2E/DX2 ! ! A14 A(11,5,12) 108.5104 estimate D2E/DX2 ! ! A15 A(2,6,3) 117.117 estimate D2E/DX2 ! ! A16 A(2,6,4) 122.8426 estimate D2E/DX2 ! ! A17 A(3,6,4) 120.0398 estimate D2E/DX2 ! ! D1 D(7,1,4,5) -174.9374 estimate D2E/DX2 ! ! D2 D(7,1,4,6) 58.5279 estimate D2E/DX2 ! ! D3 D(7,1,4,9) -59.0987 estimate D2E/DX2 ! ! D4 D(8,2,6,3) 0.7669 estimate D2E/DX2 ! ! D5 D(8,2,6,4) -178.9536 estimate D2E/DX2 ! ! D6 D(1,4,5,10) 56.587 estimate D2E/DX2 ! ! D7 D(1,4,5,11) 176.2451 estimate D2E/DX2 ! ! D8 D(1,4,5,12) -63.4728 estimate D2E/DX2 ! ! D9 D(6,4,5,10) 179.2505 estimate D2E/DX2 ! ! D10 D(6,4,5,11) -61.0914 estimate D2E/DX2 ! ! D11 D(6,4,5,12) 59.1907 estimate D2E/DX2 ! ! D12 D(9,4,5,10) -59.2747 estimate D2E/DX2 ! ! D13 D(9,4,5,11) 60.3834 estimate D2E/DX2 ! ! D14 D(9,4,5,12) -179.3345 estimate D2E/DX2 ! ! D15 D(1,4,6,2) 117.5359 estimate D2E/DX2 ! ! D16 D(1,4,6,3) -62.1767 estimate D2E/DX2 ! ! D17 D(5,4,6,2) -4.5577 estimate D2E/DX2 ! ! D18 D(5,4,6,3) 175.7297 estimate D2E/DX2 ! ! D19 D(9,4,6,2) -125.4726 estimate D2E/DX2 ! ! D20 D(9,4,6,3) 54.8148 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 58 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.294063 0.000000 3 O 2.831967 2.089872 0.000000 4 C 1.426966 2.355109 2.319920 0.000000 5 C 2.408829 2.812488 3.672447 1.547568 0.000000 6 C 2.346403 1.226789 1.222739 1.452262 2.539436 7 H 0.980739 3.584307 2.504778 1.940043 3.248450 8 H 4.009216 0.880168 2.268991 3.162951 3.688796 9 H 2.043377 3.075641 2.598553 1.093967 2.147509 10 H 2.648089 3.885262 4.491842 2.187744 1.091710 11 H 3.359874 2.845806 3.968143 2.184636 1.092307 12 H 2.701651 2.772558 3.996854 2.187678 1.092216 6 7 8 9 10 6 C 0.000000 7 H 2.477433 0.000000 8 H 1.845885 4.167587 0.000000 9 H 2.077959 2.251575 3.811613 0.000000 10 H 3.464006 3.524004 4.764664 2.484064 0.000000 11 H 2.830590 4.086571 3.653565 2.487348 1.766835 12 H 2.820689 3.604228 3.585137 3.064072 1.768911 11 12 11 H 0.000000 12 H 1.773018 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.093362 1.260541 -0.491552 2 8 0 -1.184236 -1.115050 -0.350266 3 8 0 -1.590637 0.828441 0.301842 4 6 0 0.641658 0.198534 0.347695 5 6 0 1.583304 -1.011859 0.139804 6 6 0 -0.765713 -0.048436 0.088123 7 1 0 0.528706 2.032549 -0.274718 8 1 0 -2.039902 -1.240653 -0.513834 9 1 0 0.752128 0.527673 1.385108 10 1 0 2.619807 -0.735881 0.343099 11 1 0 1.312797 -1.827447 0.814177 12 1 0 1.523068 -1.377126 -0.887760 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4015869 3.3053620 2.2894606 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.7581889516 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.563568415 A.U. after 14 cycles Convg = 0.7661D-08 -V/T = 2.0069 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20706 -19.15166 -19.11677 -10.31312 -10.25085 Alpha occ. eigenvalues -- -10.18430 -1.17199 -1.03131 -1.00123 -0.78526 Alpha occ. eigenvalues -- -0.71012 -0.64271 -0.53917 -0.51730 -0.48297 Alpha occ. eigenvalues -- -0.46289 -0.41889 -0.39439 -0.39160 -0.37995 Alpha occ. eigenvalues -- -0.34480 -0.30621 -0.28365 -0.26155 Alpha virt. eigenvalues -- 0.00586 0.07823 0.09667 0.12404 0.15198 Alpha virt. eigenvalues -- 0.16708 0.17593 0.20589 0.24655 0.28690 Alpha virt. eigenvalues -- 0.33849 0.38791 0.53291 0.55423 0.56368 Alpha virt. eigenvalues -- 0.57860 0.60209 0.63036 0.66919 0.70684 Alpha virt. eigenvalues -- 0.74647 0.75732 0.80767 0.84149 0.85375 Alpha virt. eigenvalues -- 0.88308 0.89100 0.90241 0.91950 0.94140 Alpha virt. eigenvalues -- 0.97390 1.00029 1.04494 1.05162 1.07014 Alpha virt. eigenvalues -- 1.11038 1.21955 1.27794 1.33896 1.39908 Alpha virt. eigenvalues -- 1.45197 1.47878 1.55178 1.62485 1.65194 Alpha virt. eigenvalues -- 1.73037 1.77259 1.78815 1.81610 1.84599 Alpha virt. eigenvalues -- 1.86577 1.91730 1.94968 1.96970 2.07569 Alpha virt. eigenvalues -- 2.09079 2.17347 2.19043 2.21559 2.29715 Alpha virt. eigenvalues -- 2.33911 2.35348 2.43999 2.53808 2.57596 Alpha virt. eigenvalues -- 2.66927 2.68918 2.82774 2.86278 2.95986 Alpha virt. eigenvalues -- 3.06568 3.19253 3.72811 3.93941 4.14839 Alpha virt. eigenvalues -- 4.26647 4.31426 4.61754 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.615485 2 O -0.472945 3 O -0.514702 4 C 0.069298 5 C -0.454724 6 C 0.535932 7 H 0.401945 8 H 0.416249 9 H 0.155245 10 H 0.163667 11 H 0.150108 12 H 0.165412 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.213540 2 O -0.056696 3 O -0.514702 4 C 0.224543 5 C 0.024463 6 C 0.535932 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 550.1444 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3146 Y= -1.8668 Z= 0.3847 Tot= 1.9318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.136896712 RMS 0.028734391 Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01335 0.01397 0.02017 0.03983 Eigenvalues --- 0.04684 0.05469 0.05474 0.05507 0.08516 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18417 0.20008 0.25000 0.25000 0.27859 Eigenvalues --- 0.34358 0.34547 0.34558 0.34616 0.37950 Eigenvalues --- 0.41428 0.51241 0.76907 0.92437 0.94180 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=4.928D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.068D-01. Angle between NR and scaled steps= 28.97 degrees. Angle between quadratic step and forces= 28.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03867895 RMS(Int)= 0.00187922 Iteration 2 RMS(Cart)= 0.00289768 RMS(Int)= 0.00009491 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00009476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69657 0.00146 0.00000 0.00280 0.00280 2.69938 R2 1.85333 -0.00740 0.00000 -0.01195 -0.01195 1.84138 R3 2.31830 0.13690 0.00000 0.13275 0.13275 2.45105 R4 1.66328 0.11721 0.00000 0.13382 0.13382 1.79710 R5 2.31064 0.02476 0.00000 0.02361 0.02361 2.33425 R6 2.92448 -0.01147 0.00000 -0.02976 -0.02976 2.89472 R7 2.74438 0.04296 0.00000 0.08833 0.08833 2.83271 R8 2.06730 0.00402 0.00000 0.00893 0.00893 2.07623 R9 2.06303 0.00094 0.00000 0.00207 0.00207 2.06511 R10 2.06416 0.00165 0.00000 0.00364 0.00364 2.06781 R11 2.06399 0.00132 0.00000 0.00293 0.00293 2.06692 A1 1.84789 -0.00071 0.00000 -0.00265 -0.00265 1.84523 A2 2.12015 -0.03345 0.00000 -0.12536 -0.12536 1.99479 A3 1.88649 -0.00119 0.00000 -0.00338 -0.00339 1.88310 A4 1.90520 -0.00323 0.00000 -0.01419 -0.01419 1.89102 A5 1.87743 0.00372 0.00000 0.01967 0.01954 1.89696 A6 2.01822 0.00339 0.00000 0.00832 0.00832 2.02654 A7 1.87681 0.00172 0.00000 0.01156 0.01155 1.88836 A8 1.89497 -0.00416 0.00000 -0.02018 -0.02015 1.87481 A9 1.93367 -0.00423 0.00000 -0.01598 -0.01601 1.91767 A10 1.92876 -0.00035 0.00000 -0.00107 -0.00107 1.92768 A11 1.93306 -0.00001 0.00000 -0.00019 -0.00020 1.93285 A12 1.88484 0.00251 0.00000 0.00967 0.00965 1.89449 A13 1.88820 0.00198 0.00000 0.00692 0.00690 1.89510 A14 1.89386 0.00031 0.00000 0.00137 0.00137 1.89523 A15 2.04408 0.04378 0.00000 0.12269 0.12266 2.16674 A16 2.14401 -0.03500 0.00000 -0.09809 -0.09811 2.04590 A17 2.09509 -0.00879 0.00000 -0.02464 -0.02465 2.07044 D1 -3.05323 -0.00200 0.00000 -0.01877 -0.01878 -3.07201 D2 1.02150 -0.00329 0.00000 -0.01747 -0.01758 1.00392 D3 -1.03147 0.00132 0.00000 0.00318 0.00330 -1.02817 D4 0.01339 -0.00075 0.00000 -0.00557 -0.00593 0.00746 D5 -3.12333 0.00066 0.00000 0.00501 0.00537 -3.11796 D6 0.98763 0.00238 0.00000 0.01388 0.01389 1.00152 D7 3.07606 0.00256 0.00000 0.01493 0.01495 3.09101 D8 -1.10781 0.00270 0.00000 0.01582 0.01582 -1.09199 D9 3.12851 -0.00041 0.00000 -0.00154 -0.00156 3.12695 D10 -1.06625 -0.00024 0.00000 -0.00049 -0.00050 -1.06675 D11 1.03307 -0.00010 0.00000 0.00040 0.00037 1.03344 D12 -1.03454 -0.00224 0.00000 -0.01336 -0.01335 -1.04789 D13 1.05389 -0.00207 0.00000 -0.01230 -0.01229 1.04160 D14 -3.12998 -0.00193 0.00000 -0.01142 -0.01141 -3.14139 D15 2.05139 -0.00052 0.00000 -0.00320 -0.00314 2.04825 D16 -1.08519 0.00080 0.00000 0.00730 0.00710 -1.07808 D17 -0.07955 0.00117 0.00000 0.00646 0.00657 -0.07298 D18 3.06706 0.00249 0.00000 0.01696 0.01681 3.08387 D19 -2.18991 -0.00019 0.00000 0.00112 0.00134 -2.18857 D20 0.95670 0.00112 0.00000 0.01162 0.01158 0.96828 Item Value Threshold Converged? Maximum Force 0.136897 0.002500 NO RMS Force 0.028734 0.001667 NO Maximum Displacement 0.125994 0.010000 NO RMS Displacement 0.037720 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.326751 0.000000 3 O 2.842019 2.237555 0.000000 4 C 1.428448 2.389151 2.355224 0.000000 5 C 2.394066 2.776928 3.700071 1.531822 0.000000 6 C 2.373920 1.297040 1.235233 1.499003 2.571917 7 H 0.974415 3.629508 2.489587 1.935039 3.226758 8 H 4.071532 0.950983 2.386681 3.236354 3.727562 9 H 2.062357 3.113221 2.615580 1.098691 2.145844 10 H 2.623736 3.854834 4.506673 2.163071 1.092807 11 H 3.349555 2.789826 4.000739 2.171405 1.094235 12 H 2.678363 2.713396 4.022777 2.174785 1.093764 6 7 8 9 10 6 C 0.000000 7 H 2.480998 0.000000 8 H 1.897781 4.224576 0.000000 9 H 2.107170 2.266048 3.880571 0.000000 10 H 3.493379 3.494779 4.805582 2.473972 0.000000 11 H 2.855636 4.069628 3.678032 2.480919 1.775464 12 H 2.846002 3.572022 3.606228 3.064131 1.775468 11 12 11 H 0.000000 12 H 1.776713 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.098542 -1.250115 -0.515009 2 8 0 1.144484 1.201156 -0.349551 3 8 0 1.601460 -0.891773 0.296567 4 6 0 -0.651683 -0.208320 0.354154 5 6 0 -1.577647 0.996371 0.159759 6 6 0 0.805156 0.030600 0.094256 7 1 0 -0.531424 -2.018127 -0.320020 8 1 0 2.074926 1.300661 -0.519097 9 1 0 -0.748451 -0.551218 1.393471 10 1 0 -2.611916 0.706188 0.360530 11 1 0 -1.303382 1.803898 0.845347 12 1 0 -1.513926 1.372551 -0.865302 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1429900 3.2943397 2.2472347 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.9851660100 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.594547794 A.U. after 15 cycles Convg = 0.3577D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.036429908 RMS 0.008125895 Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.95D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01335 0.01397 0.02104 0.03983 Eigenvalues --- 0.04683 0.05460 0.05506 0.05595 0.08540 Eigenvalues --- 0.15375 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.18444 0.19867 0.24565 0.27714 0.28817 Eigenvalues --- 0.34353 0.34549 0.34561 0.34615 0.36978 Eigenvalues --- 0.41436 0.51230 0.69970 0.85401 1.00618 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.29381 -0.29381 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.04600447 RMS(Int)= 0.00260892 Iteration 2 RMS(Cart)= 0.00261527 RMS(Int)= 0.00019835 Iteration 3 RMS(Cart)= 0.00000971 RMS(Int)= 0.00019819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019819 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69938 -0.00056 0.00082 -0.00255 -0.00172 2.69765 R2 1.84138 -0.00174 -0.00351 -0.00119 -0.00470 1.83668 R3 2.45105 0.03643 0.03900 0.01897 0.05798 2.50903 R4 1.79710 0.02324 0.03932 0.00591 0.04523 1.84233 R5 2.33425 -0.02119 0.00694 -0.03478 -0.02785 2.30641 R6 2.89472 -0.00478 -0.00874 -0.01270 -0.02144 2.87328 R7 2.83271 0.01616 0.02595 0.02949 0.05544 2.88815 R8 2.07623 0.00140 0.00262 0.00260 0.00523 2.08145 R9 2.06511 0.00038 0.00061 0.00080 0.00141 2.06652 R10 2.06781 0.00017 0.00107 -0.00046 0.00061 2.06842 R11 2.06692 0.00002 0.00086 -0.00079 0.00007 2.06699 A1 1.84523 0.00102 -0.00078 0.00930 0.00852 1.85376 A2 1.99479 -0.01880 -0.03683 -0.10149 -0.13832 1.85647 A3 1.88310 -0.00001 -0.00100 0.00389 0.00268 1.88578 A4 1.89102 -0.00243 -0.00417 -0.02066 -0.02484 1.86618 A5 1.89696 0.00188 0.00574 0.02339 0.02835 1.92531 A6 2.02654 0.00199 0.00245 0.00314 0.00565 2.03219 A7 1.88836 0.00159 0.00339 0.02477 0.02793 1.91629 A8 1.87481 -0.00292 -0.00592 -0.03242 -0.03821 1.83660 A9 1.91767 -0.00199 -0.00470 -0.01047 -0.01519 1.90248 A10 1.92768 0.00047 -0.00032 0.00561 0.00530 1.93298 A11 1.93285 0.00016 -0.00006 0.00085 0.00077 1.93362 A12 1.89449 0.00089 0.00284 0.00427 0.00712 1.90162 A13 1.89510 0.00069 0.00203 0.00019 0.00218 1.89728 A14 1.89523 -0.00018 0.00040 -0.00034 0.00005 1.89528 A15 2.16674 -0.00283 0.03604 -0.05560 -0.01972 2.14702 A16 2.04590 -0.00683 -0.02883 -0.00283 -0.03182 2.01407 A17 2.07044 0.00965 -0.00724 0.05801 0.05058 2.12102 D1 -3.07201 -0.00165 -0.00552 -0.08400 -0.08966 3.12152 D2 1.00392 -0.00253 -0.00517 -0.07706 -0.08250 0.92143 D3 -1.02817 0.00123 0.00097 -0.04002 -0.03863 -1.06681 D4 0.00746 -0.00034 -0.00174 -0.01430 -0.01562 -0.00817 D5 -3.11796 0.00038 0.00158 0.01625 0.01741 -3.10054 D6 1.00152 0.00154 0.00408 0.04496 0.04916 1.05068 D7 3.09101 0.00167 0.00439 0.04712 0.05161 -3.14057 D8 -1.09199 0.00186 0.00465 0.05094 0.05568 -1.03630 D9 3.12695 -0.00028 -0.00046 0.02313 0.02266 -3.13358 D10 -1.06675 -0.00015 -0.00015 0.02529 0.02511 -1.04164 D11 1.03344 0.00004 0.00011 0.02911 0.02918 1.06263 D12 -1.04789 -0.00152 -0.00392 0.00202 -0.00196 -1.04984 D13 1.04160 -0.00139 -0.00361 0.00418 0.00049 1.04209 D14 -3.14139 -0.00120 -0.00335 0.00800 0.00456 -3.13683 D15 2.04825 0.00042 -0.00092 0.03896 0.03768 2.08593 D16 -1.07808 0.00121 0.00209 0.06883 0.07083 -1.00725 D17 -0.07298 0.00095 0.00193 0.04778 0.04952 -0.02346 D18 3.08387 0.00175 0.00494 0.07765 0.08268 -3.11664 D19 -2.18857 -0.00019 0.00039 0.03833 0.03886 -2.14971 D20 0.96828 0.00060 0.00340 0.06820 0.07202 1.04030 Item Value Threshold Converged? Maximum Force 0.036430 0.002500 NO RMS Force 0.008126 0.001667 NO Maximum Displacement 0.146671 0.010000 NO RMS Displacement 0.046386 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.351821 0.000000 3 O 2.845466 2.240162 0.000000 4 C 1.427536 2.416471 2.403359 0.000000 5 C 2.386326 2.779604 3.721966 1.520474 0.000000 6 C 2.375700 1.327721 1.220498 1.528343 2.591674 7 H 0.971928 3.615657 2.457712 1.938367 3.219858 8 H 4.044574 0.974918 2.269176 3.234230 3.750697 9 H 2.083919 3.108262 2.669120 1.101458 2.158559 10 H 2.625519 3.859280 4.531720 2.142565 1.093555 11 H 3.345672 2.748109 4.027470 2.165466 1.094560 12 H 2.645899 2.746600 4.023152 2.165359 1.093804 6 7 8 9 10 6 C 0.000000 7 H 2.440190 0.000000 8 H 1.855491 4.128980 0.000000 9 H 2.105578 2.310524 3.837930 0.000000 10 H 3.508561 3.510490 4.824858 2.477325 0.000000 11 H 2.864910 4.068929 3.684337 2.501192 1.780875 12 H 2.874041 3.525223 3.670582 3.073351 1.777497 11 12 11 H 0.000000 12 H 1.777041 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.094448 -1.265869 -0.487035 2 8 0 1.138877 1.228400 -0.327087 3 8 0 1.625329 -0.879488 0.254719 4 6 0 -0.678107 -0.203612 0.370944 5 6 0 -1.592843 0.985927 0.125801 6 6 0 0.811689 0.019066 0.112574 7 1 0 -0.482888 -2.003138 -0.322497 8 1 0 2.101253 1.213253 -0.482226 9 1 0 -0.745537 -0.514967 1.425325 10 1 0 -2.622348 0.696519 0.354335 11 1 0 -1.310906 1.829824 0.763304 12 1 0 -1.542080 1.305877 -0.918929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1600488 3.2671019 2.2189033 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.1399631900 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.599905338 A.U. after 13 cycles Convg = 0.2248D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015466994 RMS 0.002556213 Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 2.94D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.01273 0.01362 0.02101 0.03983 Eigenvalues --- 0.04705 0.05448 0.05488 0.05674 0.08678 Eigenvalues --- 0.15742 0.16000 0.16000 0.16005 0.16354 Eigenvalues --- 0.18454 0.20023 0.24329 0.27560 0.28873 Eigenvalues --- 0.34281 0.34549 0.34559 0.34613 0.35926 Eigenvalues --- 0.41477 0.51272 0.61697 0.83837 1.01369 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.06567 0.00476 -0.07043 Cosine: 0.989 > 0.840 Length: 0.898 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03024716 RMS(Int)= 0.00081247 Iteration 2 RMS(Cart)= 0.00115806 RMS(Int)= 0.00012662 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00012662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012662 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69765 -0.00151 0.00008 -0.00407 -0.00399 2.69366 R2 1.83668 0.00063 -0.00115 0.00172 0.00057 1.83725 R3 2.50903 0.01547 0.01316 0.01360 0.02676 2.53579 R4 1.84233 0.00236 0.01240 -0.00158 0.01081 1.85314 R5 2.30641 -0.00684 -0.00017 -0.01030 -0.01046 2.29594 R6 2.87328 -0.00087 -0.00350 -0.00248 -0.00598 2.86730 R7 2.88815 0.00189 0.00986 0.00281 0.01267 2.90082 R8 2.08145 0.00070 0.00097 0.00187 0.00284 2.08429 R9 2.06652 0.00013 0.00024 0.00033 0.00057 2.06709 R10 2.06842 -0.00036 0.00030 -0.00129 -0.00100 2.06742 R11 2.06699 -0.00021 0.00021 -0.00081 -0.00060 2.06639 A1 1.85376 0.00046 0.00037 0.00363 0.00400 1.85776 A2 1.85647 0.00100 -0.01791 0.00906 -0.00885 1.84762 A3 1.88578 0.00076 -0.00006 0.00351 0.00341 1.88919 A4 1.86618 0.00051 -0.00263 0.00282 0.00019 1.86637 A5 1.92531 -0.00072 0.00324 -0.00742 -0.00429 1.92102 A6 2.03219 -0.00167 0.00096 -0.00807 -0.00711 2.02508 A7 1.91629 0.00028 0.00265 0.00154 0.00417 1.92045 A8 1.83660 0.00080 -0.00393 0.00716 0.00326 1.83986 A9 1.90248 0.00035 -0.00212 0.00280 0.00067 1.90314 A10 1.93298 0.00036 0.00027 0.00323 0.00350 1.93648 A11 1.93362 -0.00064 0.00004 -0.00468 -0.00465 1.92897 A12 1.90162 -0.00025 0.00115 -0.00096 0.00019 1.90180 A13 1.89728 0.00003 0.00063 -0.00123 -0.00062 1.89666 A14 1.89528 0.00015 0.00010 0.00080 0.00090 1.89618 A15 2.14702 0.00017 0.00734 -0.00759 -0.00072 2.14630 A16 2.01407 -0.00028 -0.00900 0.00447 -0.00501 2.00906 A17 2.12102 0.00016 0.00159 0.00567 0.00678 2.12780 D1 3.12152 -0.00095 -0.00721 -0.03322 -0.04044 3.08108 D2 0.92143 0.00029 -0.00666 -0.02730 -0.03400 0.88743 D3 -1.06681 -0.00057 -0.00231 -0.03356 -0.03580 -1.10261 D4 -0.00817 0.00050 -0.00144 0.02769 0.02609 0.01792 D5 -3.10054 -0.00063 0.00152 -0.03081 -0.02913 -3.12968 D6 1.05068 -0.00028 0.00421 -0.02913 -0.02490 1.02578 D7 -3.14057 -0.00014 0.00444 -0.02655 -0.02209 3.12053 D8 -1.03630 -0.00014 0.00477 -0.02651 -0.02173 -1.05803 D9 -3.13358 -0.00014 0.00138 -0.02816 -0.02679 3.12282 D10 -1.04164 0.00000 0.00161 -0.02558 -0.02397 -1.06561 D11 1.06263 -0.00000 0.00194 -0.02555 -0.02361 1.03901 D12 -1.04984 -0.00003 -0.00107 -0.02315 -0.02423 -1.07408 D13 1.04209 0.00011 -0.00083 -0.02058 -0.02142 1.02067 D14 -3.13683 0.00011 -0.00050 -0.02054 -0.02106 3.12530 D15 2.08593 0.00146 0.00225 0.08673 0.08900 2.17493 D16 -1.00725 0.00036 0.00515 0.02959 0.03466 -0.97260 D17 -0.02346 0.00117 0.00371 0.08531 0.08907 0.06561 D18 -3.11664 0.00007 0.00661 0.02817 0.03472 -3.08192 D19 -2.14971 0.00126 0.00265 0.08302 0.08576 -2.06395 D20 1.04030 0.00016 0.00555 0.02588 0.03141 1.07171 Item Value Threshold Converged? Maximum Force 0.015467 0.002500 NO RMS Force 0.002556 0.001667 NO Maximum Displacement 0.119912 0.010000 NO RMS Displacement 0.030222 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.401053 0.000000 3 O 2.839090 2.247535 0.000000 4 C 1.425426 2.430083 2.409231 0.000000 5 C 2.384985 2.775588 3.716622 1.517307 0.000000 6 C 2.379700 1.341880 1.214962 1.535049 2.588968 7 H 0.972230 3.648273 2.439067 1.939478 3.218984 8 H 4.093132 0.980639 2.272477 3.249238 3.751237 9 H 2.080197 3.095016 2.692215 1.102960 2.159944 10 H 2.614339 3.857221 4.532544 2.140505 1.093859 11 H 3.344705 2.723852 4.036161 2.164786 1.094032 12 H 2.651220 2.749493 3.992828 2.158986 1.093485 6 7 8 9 10 6 C 0.000000 7 H 2.430967 0.000000 8 H 1.865894 4.158984 0.000000 9 H 2.114958 2.322356 3.829005 0.000000 10 H 3.509289 3.511813 4.827512 2.488654 0.000000 11 H 2.872244 4.069510 3.670970 2.497620 1.780810 12 H 2.854057 3.517948 3.673028 3.071828 1.777092 11 12 11 H 0.000000 12 H 1.776928 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.135698 -1.261610 -0.449273 2 8 0 1.175944 1.227851 -0.287846 3 8 0 1.602650 -0.920051 0.217976 4 6 0 -0.686961 -0.186282 0.371788 5 6 0 -1.565061 1.020076 0.096355 6 6 0 0.811803 -0.006211 0.093117 7 1 0 -0.523262 -2.000548 -0.293954 8 1 0 2.144120 1.187146 -0.438287 9 1 0 -0.755513 -0.468477 1.435831 10 1 0 -2.605393 0.761360 0.313848 11 1 0 -1.271512 1.868536 0.721535 12 1 0 -1.490292 1.316973 -0.953393 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1361790 3.2825573 2.1947206 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.7641882020 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.600576168 A.U. after 12 cycles Convg = 0.9093D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004673912 RMS 0.000987763 Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 1.96D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00613 0.01349 0.02876 0.03984 Eigenvalues --- 0.04836 0.05449 0.05489 0.05686 0.08673 Eigenvalues --- 0.15988 0.16000 0.16005 0.16113 0.16974 Eigenvalues --- 0.18523 0.19864 0.24609 0.28164 0.29153 Eigenvalues --- 0.34367 0.34538 0.34571 0.34615 0.38373 Eigenvalues --- 0.41353 0.51272 0.64493 0.81452 1.01603 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.955 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.45707 -0.45707 Cosine: 0.955 > 0.500 Length: 1.048 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.06503391 RMS(Int)= 0.00349180 Iteration 2 RMS(Cart)= 0.00380049 RMS(Int)= 0.00009337 Iteration 3 RMS(Cart)= 0.00001007 RMS(Int)= 0.00009303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009303 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69366 -0.00065 -0.00182 -0.00413 -0.00596 2.68771 R2 1.83725 0.00032 0.00026 0.00060 0.00086 1.83811 R3 2.53579 0.00467 0.01223 0.02514 0.03737 2.57315 R4 1.85314 -0.00295 0.00494 0.00426 0.00920 1.86234 R5 2.29594 -0.00098 -0.00478 -0.00868 -0.01346 2.28249 R6 2.86730 0.00084 -0.00274 -0.00051 -0.00325 2.86405 R7 2.90082 -0.00132 0.00579 0.00640 0.01219 2.91301 R8 2.08429 -0.00002 0.00130 0.00168 0.00297 2.08727 R9 2.06709 0.00002 0.00026 0.00048 0.00074 2.06783 R10 2.06742 -0.00024 -0.00046 -0.00134 -0.00180 2.06562 R11 2.06639 0.00007 -0.00028 0.00005 -0.00023 2.06616 A1 1.85776 -0.00026 0.00183 0.00018 0.00201 1.85977 A2 1.84762 0.00142 -0.00405 -0.00559 -0.00964 1.83798 A3 1.88919 -0.00009 0.00156 0.00386 0.00543 1.89462 A4 1.86637 0.00087 0.00009 0.00795 0.00807 1.87444 A5 1.92102 -0.00020 -0.00196 -0.00072 -0.00269 1.91833 A6 2.02508 -0.00062 -0.00325 -0.00576 -0.00902 2.01607 A7 1.92045 0.00020 0.00190 0.00242 0.00428 1.92474 A8 1.83986 -0.00014 0.00149 -0.00776 -0.00627 1.83359 A9 1.90314 0.00027 0.00030 0.00095 0.00125 1.90440 A10 1.93648 -0.00010 0.00160 0.00110 0.00270 1.93918 A11 1.92897 0.00014 -0.00213 -0.00050 -0.00262 1.92635 A12 1.90180 -0.00011 0.00008 -0.00039 -0.00031 1.90149 A13 1.89666 -0.00021 -0.00028 -0.00185 -0.00213 1.89453 A14 1.89618 -0.00000 0.00041 0.00061 0.00102 1.89721 A15 2.14630 0.00037 -0.00033 0.00042 -0.00028 2.14602 A16 2.00906 -0.00028 -0.00229 -0.00741 -0.01006 1.99900 A17 2.12780 -0.00009 0.00310 0.00730 0.01004 2.13784 D1 3.08108 -0.00042 -0.01848 -0.05825 -0.07671 3.00437 D2 0.88743 -0.00016 -0.01554 -0.05857 -0.07413 0.81330 D3 -1.10261 -0.00036 -0.01637 -0.05336 -0.06973 -1.17234 D4 0.01792 -0.00075 0.01192 -0.03662 -0.02465 -0.00673 D5 -3.12968 0.00036 -0.01332 0.02134 0.00798 -3.12170 D6 1.02578 -0.00027 -0.01138 -0.00905 -0.02042 1.00535 D7 3.12053 -0.00029 -0.01010 -0.00824 -0.01832 3.10221 D8 -1.05803 -0.00027 -0.00993 -0.00708 -0.01700 -1.07503 D9 3.12282 0.00038 -0.01224 0.00034 -0.01190 3.11092 D10 -1.06561 0.00036 -0.01096 0.00116 -0.00980 -1.07541 D11 1.03901 0.00038 -0.01079 0.00232 -0.00848 1.03054 D12 -1.07408 -0.00008 -0.01108 -0.01199 -0.02308 -1.09716 D13 1.02067 -0.00010 -0.00979 -0.01117 -0.02097 0.99970 D14 3.12530 -0.00008 -0.00963 -0.01001 -0.01965 3.10565 D15 2.17493 0.00037 0.04068 0.10016 0.14084 2.31577 D16 -0.97260 0.00147 0.01584 0.15741 0.17326 -0.79933 D17 0.06561 0.00024 0.04071 0.09295 0.13368 0.19929 D18 -3.08192 0.00134 0.01587 0.15020 0.16610 -2.91582 D19 -2.06395 0.00048 0.03920 0.09929 0.13845 -1.92549 D20 1.07171 0.00158 0.01436 0.15654 0.17088 1.24259 Item Value Threshold Converged? Maximum Force 0.004674 0.002500 NO RMS Force 0.000988 0.001667 YES Maximum Displacement 0.318590 0.010000 NO RMS Displacement 0.064961 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.473882 0.000000 3 O 2.791597 2.258860 0.000000 4 C 1.422274 2.444071 2.415637 0.000000 5 C 2.385718 2.774806 3.702448 1.515589 0.000000 6 C 2.389596 1.361653 1.207841 1.541501 2.585674 7 H 0.972686 3.684474 2.361217 1.938416 3.216776 8 H 4.152711 0.985510 2.279814 3.263708 3.749778 9 H 2.076760 3.052921 2.758927 1.104534 2.162734 10 H 2.608746 3.856760 4.527367 2.140208 1.094250 11 H 3.344207 2.673701 4.056058 2.164481 1.093082 12 H 2.659025 2.789278 3.927243 2.155496 1.093365 6 7 8 9 10 6 C 0.000000 7 H 2.411550 0.000000 8 H 1.879868 4.180232 0.000000 9 H 2.116802 2.346214 3.804944 0.000000 10 H 3.510043 3.522692 4.828080 2.501602 0.000000 11 H 2.871856 4.067595 3.639848 2.494903 1.780160 12 H 2.841366 3.501489 3.690466 3.072542 1.775952 11 12 11 H 0.000000 12 H 1.776711 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.183194 -1.262571 -0.366230 2 8 0 1.234795 1.226311 -0.202976 3 8 0 1.552286 -0.987010 0.117741 4 6 0 -0.699135 -0.150911 0.377250 5 6 0 -1.526624 1.066873 0.017697 6 6 0 0.812255 -0.032626 0.098083 7 1 0 -0.558667 -1.992192 -0.212163 8 1 0 2.202066 1.142629 -0.372133 9 1 0 -0.775600 -0.359886 1.459136 10 1 0 -2.580175 0.858981 0.227922 11 1 0 -1.214645 1.939773 0.596958 12 1 0 -1.423043 1.296835 -1.046180 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0942816 3.3307367 2.1634656 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.4374182576 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.601258475 A.U. after 13 cycles Convg = 0.4257D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008683212 RMS 0.002115403 Step number 5 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 4.07D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00208 0.00249 0.01348 0.03600 0.03981 Eigenvalues --- 0.04957 0.05424 0.05479 0.05687 0.08727 Eigenvalues --- 0.15996 0.16000 0.16009 0.16139 0.17016 Eigenvalues --- 0.18555 0.20021 0.24948 0.28233 0.29186 Eigenvalues --- 0.34368 0.34551 0.34576 0.34619 0.39859 Eigenvalues --- 0.41212 0.51267 0.79920 0.95658 1.17233 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.91547 0.67525 -0.58500 0.01520 -0.02093 Cosine: 0.959 > 0.670 Length: 0.614 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.07061789 RMS(Int)= 0.00360448 Iteration 2 RMS(Cart)= 0.00514873 RMS(Int)= 0.00010502 Iteration 3 RMS(Cart)= 0.00002308 RMS(Int)= 0.00010411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68771 -0.00126 -0.00180 -0.00510 -0.00690 2.68081 R2 1.83811 0.00005 -0.00001 0.00068 0.00067 1.83878 R3 2.57315 -0.00868 0.01576 0.00813 0.02389 2.59704 R4 1.86234 -0.00741 0.00867 -0.00614 0.00253 1.86487 R5 2.28249 0.00685 -0.00471 -0.00147 -0.00617 2.27632 R6 2.86405 0.00189 -0.00401 0.00445 0.00044 2.86449 R7 2.91301 -0.00404 0.00862 -0.00401 0.00461 2.91763 R8 2.08727 -0.00005 0.00164 0.00103 0.00267 2.08994 R9 2.06783 -0.00018 0.00033 -0.00005 0.00027 2.06811 R10 2.06562 0.00009 -0.00036 -0.00077 -0.00113 2.06449 R11 2.06616 0.00023 -0.00028 0.00043 0.00015 2.06631 A1 1.85977 -0.00073 0.00219 -0.00289 -0.00070 1.85907 A2 1.83798 0.00183 -0.00783 0.00400 -0.00383 1.83415 A3 1.89462 -0.00014 0.00150 0.00235 0.00385 1.89847 A4 1.87444 -0.00003 -0.00101 0.00572 0.00474 1.87918 A5 1.91833 0.00034 -0.00174 0.00255 0.00077 1.91910 A6 2.01607 0.00034 -0.00323 -0.00340 -0.00662 2.00944 A7 1.92474 -0.00071 0.00250 -0.00352 -0.00104 1.92369 A8 1.83359 0.00025 0.00181 -0.00337 -0.00156 1.83204 A9 1.90440 0.00007 -0.00013 0.00090 0.00076 1.90515 A10 1.93918 -0.00036 0.00185 -0.00089 0.00096 1.94013 A11 1.92635 0.00042 -0.00252 0.00150 -0.00103 1.92532 A12 1.90149 0.00007 0.00038 -0.00039 -0.00002 1.90147 A13 1.89453 -0.00018 -0.00003 -0.00162 -0.00166 1.89287 A14 1.89721 -0.00002 0.00047 0.00046 0.00094 1.89814 A15 2.14602 0.00014 0.00205 -0.00059 0.00109 2.14712 A16 1.99900 0.00049 -0.00434 -0.00265 -0.00736 1.99164 A17 2.13784 -0.00059 0.00293 0.00370 0.00625 2.14409 D1 3.00437 -0.00004 -0.01831 -0.06138 -0.07968 2.92469 D2 0.81330 -0.00034 -0.01466 -0.06232 -0.07700 0.73630 D3 -1.17234 -0.00079 -0.01541 -0.06269 -0.07809 -1.25043 D4 -0.00673 0.00044 0.01728 -0.00089 0.01620 0.00947 D5 -3.12170 -0.00107 -0.01767 -0.02023 -0.03772 3.12377 D6 1.00535 0.00002 -0.01241 0.00116 -0.01124 0.99412 D7 3.10221 -0.00008 -0.01089 0.00070 -0.01017 3.09204 D8 -1.07503 -0.00006 -0.01075 0.00169 -0.00905 -1.08408 D9 3.11092 0.00010 -0.01472 0.00806 -0.00667 3.10425 D10 -1.07541 0.00001 -0.01320 0.00760 -0.00560 -1.08101 D11 1.03054 0.00002 -0.01306 0.00859 -0.00448 1.02606 D12 -1.09716 0.00012 -0.01265 -0.00130 -0.01396 -1.11112 D13 0.99970 0.00003 -0.01113 -0.00175 -0.01290 0.98681 D14 3.10565 0.00004 -0.01099 -0.00077 -0.01177 3.09387 D15 2.31577 0.00147 0.04082 0.13999 0.18086 2.49663 D16 -0.79933 -0.00004 0.00638 0.12082 0.12713 -0.67220 D17 0.19929 0.00146 0.04174 0.13492 0.17672 0.37601 D18 -2.91582 -0.00006 0.00729 0.11575 0.12300 -2.79282 D19 -1.92549 0.00197 0.03921 0.14390 0.18317 -1.74233 D20 1.24259 0.00045 0.00477 0.12473 0.12944 1.37203 Item Value Threshold Converged? Maximum Force 0.008683 0.002500 NO RMS Force 0.002115 0.001667 NO Maximum Displacement 0.296566 0.010000 NO RMS Displacement 0.070719 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.541402 0.000000 3 O 2.759774 2.268019 0.000000 4 C 1.418622 2.450732 2.419148 0.000000 5 C 2.386289 2.795064 3.686397 1.515824 0.000000 6 C 2.392868 1.374293 1.204574 1.543942 2.582525 7 H 0.973042 3.707744 2.298558 1.934987 3.211067 8 H 4.214639 0.986847 2.288345 3.270350 3.764081 9 H 2.075226 2.981526 2.811349 1.105947 2.163248 10 H 2.606652 3.870401 4.518146 2.141076 1.094395 11 H 3.343219 2.635021 4.061535 2.164918 1.092483 12 H 2.664386 2.879469 3.873831 2.155020 1.093445 6 7 8 9 10 6 C 0.000000 7 H 2.383909 0.000000 8 H 1.889087 4.196200 0.000000 9 H 2.118703 2.374089 3.747416 0.000000 10 H 3.509261 3.532416 4.839292 2.507729 0.000000 11 H 2.869832 4.062124 3.608616 2.490855 1.779778 12 H 2.833397 3.479086 3.758042 3.072814 1.775073 11 12 11 H 0.000000 12 H 1.776886 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.240501 -1.251298 -0.270608 2 8 0 1.304789 1.205971 -0.112944 3 8 0 1.496098 -1.049813 0.023990 4 6 0 -0.704364 -0.108906 0.377456 5 6 0 -1.488208 1.112698 -0.059572 6 6 0 0.807916 -0.062242 0.069907 7 1 0 -0.603138 -1.973157 -0.130971 8 1 0 2.269189 1.082185 -0.281689 9 1 0 -0.769057 -0.232207 1.474602 10 1 0 -2.547481 0.960637 0.169599 11 1 0 -1.139101 2.010464 0.455851 12 1 0 -1.385562 1.263890 -1.137638 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0786230 3.3485702 2.1376663 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.1607146427 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.601879140 A.U. after 13 cycles Convg = 0.5327D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016572180 RMS 0.003236917 Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 4.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.00237 0.01351 0.03957 0.04109 Eigenvalues --- 0.05336 0.05423 0.05480 0.05688 0.08640 Eigenvalues --- 0.15999 0.16007 0.16021 0.16151 0.16870 Eigenvalues --- 0.18595 0.20064 0.24895 0.28185 0.29162 Eigenvalues --- 0.34380 0.34553 0.34579 0.34619 0.39685 Eigenvalues --- 0.41427 0.51265 0.80110 0.98947 1.27265 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.884 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.39367 -1.39367 Cosine: 0.884 > 0.500 Length: 1.131 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.09055050 RMS(Int)= 0.06538080 Iteration 2 RMS(Cart)= 0.08344852 RMS(Int)= 0.00560145 Iteration 3 RMS(Cart)= 0.00766421 RMS(Int)= 0.00038706 Iteration 4 RMS(Cart)= 0.00006110 RMS(Int)= 0.00038472 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00038472 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68081 -0.00056 -0.00797 -0.00695 -0.01492 2.66589 R2 1.83878 -0.00002 0.00078 0.00104 0.00181 1.84060 R3 2.59704 -0.01657 0.02758 0.00747 0.03505 2.63209 R4 1.86487 -0.00876 0.00292 -0.00418 -0.00126 1.86361 R5 2.27632 0.00997 -0.00713 0.00103 -0.00610 2.27022 R6 2.86449 0.00226 0.00051 0.00363 0.00414 2.86863 R7 2.91763 -0.00576 0.00533 -0.00645 -0.00112 2.91650 R8 2.08994 -0.00035 0.00308 0.00220 0.00528 2.09522 R9 2.06811 -0.00025 0.00032 -0.00029 0.00002 2.06813 R10 2.06449 0.00027 -0.00131 -0.00022 -0.00152 2.06297 R11 2.06631 0.00035 0.00017 0.00078 0.00095 2.06726 A1 1.85907 -0.00052 -0.00081 0.00167 0.00086 1.85993 A2 1.83415 0.00183 -0.00442 0.00180 -0.00262 1.83153 A3 1.89847 -0.00043 0.00445 0.00499 0.00954 1.90801 A4 1.87918 0.00036 0.00547 0.01048 0.01603 1.89521 A5 1.91910 0.00049 0.00089 0.00484 0.00577 1.92487 A6 2.00944 0.00046 -0.00765 -0.00830 -0.01609 1.99335 A7 1.92369 -0.00069 -0.00120 -0.00718 -0.00858 1.91512 A8 1.83204 -0.00013 -0.00180 -0.00428 -0.00632 1.82571 A9 1.90515 -0.00006 0.00087 -0.00040 0.00047 1.90562 A10 1.94013 -0.00047 0.00110 0.00026 0.00137 1.94150 A11 1.92532 0.00052 -0.00119 -0.00143 -0.00262 1.92270 A12 1.90147 0.00018 -0.00002 0.00117 0.00115 1.90262 A13 1.89287 -0.00017 -0.00192 -0.00188 -0.00380 1.88907 A14 1.89814 0.00001 0.00108 0.00224 0.00333 1.90147 A15 2.14712 -0.00011 0.00126 0.00050 0.00029 2.14741 A16 1.99164 0.00045 -0.00850 -0.00717 -0.01716 1.97448 A17 2.14409 -0.00034 0.00722 0.00622 0.01193 2.15602 D1 2.92469 0.00004 -0.09200 -0.10845 -0.20038 2.72431 D2 0.73630 -0.00049 -0.08891 -0.10812 -0.19709 0.53921 D3 -1.25043 -0.00077 -0.09017 -0.11118 -0.20135 -1.45178 D4 0.00947 -0.00038 0.01871 -0.00841 0.00995 0.01942 D5 3.12377 -0.00038 -0.04355 -0.02633 -0.06954 3.05423 D6 0.99412 -0.00010 -0.01297 -0.02059 -0.03355 0.96056 D7 3.09204 -0.00021 -0.01174 -0.01923 -0.03096 3.06108 D8 -1.08408 -0.00017 -0.01045 -0.01718 -0.02762 -1.11170 D9 3.10425 0.00036 -0.00770 -0.00889 -0.01666 3.08759 D10 -1.08101 0.00025 -0.00647 -0.00753 -0.01406 -1.09508 D11 1.02606 0.00029 -0.00517 -0.00548 -0.01073 1.01533 D12 -1.11112 -0.00001 -0.01612 -0.02528 -0.04135 -1.15246 D13 0.98681 -0.00012 -0.01489 -0.02392 -0.03875 0.94805 D14 3.09387 -0.00008 -0.01359 -0.02188 -0.03541 3.05846 D15 2.49663 0.00071 0.20883 0.20944 0.41831 2.91494 D16 -0.67220 0.00072 0.14680 0.19145 0.33816 -0.33404 D17 0.37601 0.00069 0.20406 0.20069 0.40488 0.78089 D18 -2.79282 0.00071 0.14202 0.18270 0.32473 -2.46809 D19 -1.74233 0.00138 0.21150 0.21773 0.42924 -1.31308 D20 1.37203 0.00139 0.14946 0.19975 0.34909 1.72112 Item Value Threshold Converged? Maximum Force 0.016572 0.002500 NO RMS Force 0.003237 0.001667 NO Maximum Displacement 0.675164 0.010000 NO RMS Displacement 0.169922 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.635759 0.000000 3 O 2.705250 2.282049 0.000000 4 C 1.410727 2.451678 2.423533 0.000000 5 C 2.389891 2.898037 3.618438 1.518014 0.000000 6 C 2.400012 1.392841 1.201348 1.543347 2.570570 7 H 0.974002 3.703624 2.189459 1.929345 3.188726 8 H 4.297042 0.986180 2.302741 3.270189 3.837806 9 H 2.074628 2.776408 2.942565 1.108741 2.161006 10 H 2.599950 3.938838 4.468757 2.143346 1.094407 11 H 3.342702 2.656505 4.039714 2.167217 1.091678 12 H 2.682065 3.140895 3.705834 2.155433 1.093949 6 7 8 9 10 6 C 0.000000 7 H 2.328457 0.000000 8 H 1.902826 4.174777 0.000000 9 H 2.115235 2.453420 3.583203 0.000000 10 H 3.501180 3.539288 4.891691 2.520363 0.000000 11 H 2.861644 4.044812 3.622108 2.473790 1.779862 12 H 2.811076 3.412977 3.955449 3.070800 1.773059 11 12 11 H 0.000000 12 H 1.778757 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.339217 -1.204205 -0.025274 2 8 0 1.455543 1.118065 0.097718 3 8 0 1.358884 -1.140891 -0.211347 4 6 0 -0.703000 -0.010683 0.375829 5 6 0 -1.421783 1.174266 -0.243537 6 6 0 0.793653 -0.104380 0.010902 7 1 0 -0.673892 -1.911765 0.048089 8 1 0 2.403050 0.907052 -0.076216 9 1 0 -0.716238 0.079401 1.480825 10 1 0 -2.482550 1.130379 0.022121 11 1 0 -1.005155 2.118968 0.111033 12 1 0 -1.340103 1.137000 -1.333795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0887156 3.3029732 2.1257296 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.7581173010 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.602770529 A.U. after 14 cycles Convg = 0.7673D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027019235 RMS 0.004723711 Step number 7 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.57D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00190 0.00235 0.01396 0.03990 0.04304 Eigenvalues --- 0.05370 0.05453 0.05565 0.05705 0.08461 Eigenvalues --- 0.15999 0.16004 0.16049 0.16162 0.16720 Eigenvalues --- 0.18544 0.20241 0.24959 0.28126 0.29073 Eigenvalues --- 0.34418 0.34559 0.34584 0.34619 0.39066 Eigenvalues --- 0.41516 0.51267 0.78933 0.98599 1.12132 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78299 0.21701 Cosine: 0.974 > 0.970 Length: 1.027 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01799995 RMS(Int)= 0.00017555 Iteration 2 RMS(Cart)= 0.00018602 RMS(Int)= 0.00004754 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004754 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66589 0.00061 0.00324 -0.00294 0.00030 2.66618 R2 1.84060 -0.00051 -0.00039 0.00010 -0.00030 1.84030 R3 2.63209 -0.02702 -0.00761 -0.01571 -0.02332 2.60877 R4 1.86361 -0.00883 0.00027 -0.01044 -0.01017 1.85344 R5 2.27022 0.01278 0.00132 0.00826 0.00958 2.27980 R6 2.86863 0.00306 -0.00090 0.00795 0.00705 2.87569 R7 2.91650 -0.00783 0.00024 -0.01561 -0.01537 2.90114 R8 2.09522 -0.00150 -0.00115 -0.00166 -0.00281 2.09241 R9 2.06813 -0.00033 -0.00000 -0.00068 -0.00069 2.06744 R10 2.06297 0.00081 0.00033 0.00133 0.00166 2.06463 R11 2.06726 0.00043 -0.00021 0.00075 0.00054 2.06780 A1 1.85993 0.00043 -0.00019 0.00275 0.00257 1.86250 A2 1.83153 0.00140 0.00057 0.01091 0.01148 1.84301 A3 1.90801 -0.00089 -0.00207 -0.00125 -0.00334 1.90466 A4 1.89521 0.00080 -0.00348 0.00396 0.00044 1.89564 A5 1.92487 0.00093 -0.00125 0.01010 0.00882 1.93369 A6 1.99335 -0.00010 0.00349 -0.00811 -0.00459 1.98876 A7 1.91512 -0.00041 0.00186 -0.00708 -0.00518 1.90994 A8 1.82571 -0.00023 0.00137 0.00331 0.00471 1.83042 A9 1.90562 -0.00027 -0.00010 -0.00074 -0.00084 1.90478 A10 1.94150 -0.00070 -0.00030 -0.00243 -0.00273 1.93877 A11 1.92270 0.00090 0.00057 0.00242 0.00299 1.92569 A12 1.90262 0.00030 -0.00025 0.00012 -0.00013 1.90249 A13 1.88907 -0.00022 0.00082 -0.00097 -0.00014 1.88893 A14 1.90147 -0.00000 -0.00072 0.00161 0.00089 1.90236 A15 2.14741 0.00002 -0.00006 0.00194 0.00205 2.14945 A16 1.97448 -0.00114 0.00372 -0.00515 -0.00125 1.97323 A17 2.15602 0.00136 -0.00259 0.00304 0.00063 2.15665 D1 2.72431 -0.00048 0.04349 -0.07513 -0.03165 2.69266 D2 0.53921 -0.00030 0.04277 -0.06682 -0.02403 0.51519 D3 -1.45178 -0.00097 0.04370 -0.07835 -0.03467 -1.48645 D4 0.01942 -0.00120 -0.00216 -0.00181 -0.00392 0.01550 D5 3.05423 0.00131 0.01509 -0.00348 0.01156 3.06579 D6 0.96056 0.00023 0.00728 0.02451 0.03179 0.99235 D7 3.06108 -0.00002 0.00672 0.02265 0.02937 3.09045 D8 -1.11170 0.00012 0.00599 0.02470 0.03069 -1.08101 D9 3.08759 0.00053 0.00362 0.02309 0.02672 3.11431 D10 -1.09508 0.00029 0.00305 0.02123 0.02430 -1.07078 D11 1.01533 0.00043 0.00233 0.02328 0.02562 1.04095 D12 -1.15246 -0.00010 0.00897 0.01729 0.02625 -1.12621 D13 0.94805 -0.00035 0.00841 0.01543 0.02383 0.97188 D14 3.05846 -0.00021 0.00769 0.01747 0.02515 3.08361 D15 2.91494 -0.00164 -0.09078 0.06659 -0.02420 2.89074 D16 -0.33404 0.00079 -0.07339 0.06483 -0.00854 -0.34259 D17 0.78089 -0.00102 -0.08787 0.07079 -0.01711 0.76379 D18 -2.46809 0.00141 -0.07047 0.06903 -0.00145 -2.46954 D19 -1.31308 -0.00031 -0.09315 0.08184 -0.01131 -1.32439 D20 1.72112 0.00212 -0.07576 0.08008 0.00435 1.72547 Item Value Threshold Converged? Maximum Force 0.027019 0.002500 NO RMS Force 0.004724 0.001667 NO Maximum Displacement 0.047962 0.010000 NO RMS Displacement 0.018003 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.615720 0.000000 3 O 2.702295 2.276599 0.000000 4 C 1.410883 2.433681 2.420832 0.000000 5 C 2.390282 2.872504 3.617282 1.521747 0.000000 6 C 2.393763 1.380501 1.206417 1.535216 2.563029 7 H 0.973846 3.683759 2.177916 1.931121 3.185528 8 H 4.282017 0.980798 2.304963 3.254404 3.809101 9 H 2.079835 2.768730 2.944469 1.107254 2.159360 10 H 2.612857 3.909235 4.471460 2.145730 1.094044 11 H 3.343781 2.618008 4.025769 2.169228 1.092554 12 H 2.670737 3.132242 3.715022 2.161093 1.094234 6 7 8 9 10 6 C 0.000000 7 H 2.319791 0.000000 8 H 1.896264 4.160683 0.000000 9 H 2.110850 2.474235 3.578144 0.000000 10 H 3.493398 3.550951 4.860718 2.507419 0.000000 11 H 2.842054 4.041220 3.574300 2.478316 1.780198 12 H 2.818238 3.393800 3.942428 3.071927 1.772904 11 12 11 H 0.000000 12 H 1.780266 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.324404 -1.214021 -0.032470 2 8 0 1.429429 1.125843 0.089488 3 8 0 1.371149 -1.130978 -0.204225 4 6 0 -0.698161 -0.019241 0.380945 5 6 0 -1.423750 1.165090 -0.240823 6 6 0 0.791933 -0.096658 0.019678 7 1 0 -0.649312 -1.914404 0.013252 8 1 0 2.375715 0.940397 -0.089727 9 1 0 -0.718731 0.073987 1.484075 10 1 0 -2.479536 1.128393 0.043608 11 1 0 -0.996138 2.110971 0.099956 12 1 0 -1.361520 1.118765 -1.332304 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0891718 3.3358756 2.1389508 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.2861411775 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.603738254 A.U. after 12 cycles Convg = 0.3245D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020604948 RMS 0.003268088 Step number 8 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 1.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.00248 0.01318 0.03971 0.04124 Eigenvalues --- 0.05395 0.05467 0.05682 0.05798 0.08355 Eigenvalues --- 0.15803 0.15999 0.16136 0.16164 0.16457 Eigenvalues --- 0.18436 0.20197 0.24406 0.27663 0.29264 Eigenvalues --- 0.33599 0.34469 0.34581 0.34608 0.34654 Eigenvalues --- 0.41408 0.49852 0.51294 0.81580 1.04886 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.09969 -1.67494 -0.42475 Cosine: 0.961 > 0.840 Length: 1.100 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.08817497 RMS(Int)= 0.01518682 Iteration 2 RMS(Cart)= 0.01261105 RMS(Int)= 0.00027486 Iteration 3 RMS(Cart)= 0.00020885 RMS(Int)= 0.00016837 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016837 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66618 0.00032 -0.00572 -0.00273 -0.00845 2.65774 R2 1.84030 -0.00022 0.00015 0.00031 0.00046 1.84076 R3 2.60877 -0.02060 -0.03408 -0.02213 -0.05620 2.55256 R4 1.85344 -0.00413 -0.02189 0.00079 -0.02110 1.83234 R5 2.27980 0.00630 0.01752 -0.00039 0.01714 2.29693 R6 2.87569 0.00174 0.01657 0.00331 0.01988 2.89557 R7 2.90114 -0.00400 -0.03274 -0.00231 -0.03505 2.86609 R8 2.09241 -0.00064 -0.00366 0.00088 -0.00278 2.08963 R9 2.06744 -0.00009 -0.00143 0.00055 -0.00088 2.06657 R10 2.06463 0.00022 0.00283 -0.00111 0.00172 2.06635 R11 2.06780 0.00013 0.00154 -0.00083 0.00071 2.06851 A1 1.86250 -0.00051 0.00575 -0.01034 -0.00459 1.85790 A2 1.84301 0.00056 0.02299 -0.00154 0.02145 1.86445 A3 1.90466 -0.00042 -0.00297 0.00541 0.00256 1.90722 A4 1.89564 0.00059 0.00773 0.00998 0.01764 1.91329 A5 1.93369 0.00012 0.02098 -0.01612 0.00468 1.93837 A6 1.98876 0.00029 -0.01648 0.00436 -0.01224 1.97652 A7 1.90994 -0.00030 -0.01451 -0.00729 -0.02188 1.88807 A8 1.83042 -0.00027 0.00721 0.00270 0.00942 1.83984 A9 1.90478 -0.00012 -0.00157 0.00008 -0.00150 1.90328 A10 1.93877 -0.00021 -0.00514 0.00367 -0.00148 1.93729 A11 1.92569 0.00010 0.00517 -0.00822 -0.00305 1.92264 A12 1.90249 0.00012 0.00022 0.00057 0.00078 1.90327 A13 1.88893 0.00000 -0.00192 0.00047 -0.00145 1.88747 A14 1.90236 0.00012 0.00327 0.00344 0.00672 1.90908 A15 2.14945 -0.00065 0.00442 -0.00356 0.00031 2.14977 A16 1.97323 0.00058 -0.00992 0.00902 -0.00145 1.97178 A17 2.15665 0.00023 0.00638 -0.00220 0.00364 2.16029 D1 2.69266 -0.00009 -0.15156 -0.07033 -0.22184 2.47082 D2 0.51519 -0.00057 -0.13416 -0.08581 -0.21996 0.29523 D3 -1.48645 -0.00065 -0.15832 -0.08598 -0.24437 -1.73083 D4 0.01550 -0.00099 -0.00400 -0.02054 -0.02460 -0.00910 D5 3.06579 0.00092 -0.00526 0.01791 0.01271 3.07850 D6 0.99235 -0.00030 0.05249 -0.07192 -0.01943 0.97293 D7 3.09045 -0.00036 0.04851 -0.06886 -0.02035 3.07009 D8 -1.08101 -0.00029 0.05270 -0.06762 -0.01492 -1.09593 D9 3.11431 0.00036 0.04903 -0.05212 -0.00320 3.11112 D10 -1.07078 0.00029 0.04505 -0.04907 -0.00413 -1.07490 D11 1.04095 0.00037 0.04924 -0.04782 0.00131 1.04226 D12 -1.12621 0.00000 0.03755 -0.05095 -0.01328 -1.13949 D13 0.97188 -0.00006 0.03357 -0.04790 -0.01421 0.95767 D14 3.08361 0.00001 0.03777 -0.04665 -0.00877 3.07484 D15 2.89074 -0.00061 0.12686 0.07273 0.19948 3.09022 D16 -0.34259 0.00125 0.12569 0.11128 0.23685 -0.10574 D17 0.76379 -0.00071 0.13606 0.05554 0.19162 0.95540 D18 -2.46954 0.00116 0.13489 0.09409 0.22898 -2.24056 D19 -1.32439 -0.00033 0.15857 0.06027 0.21897 -1.10542 D20 1.72547 0.00154 0.15741 0.09882 0.25634 1.98180 Item Value Threshold Converged? Maximum Force 0.020605 0.002500 NO RMS Force 0.003268 0.001667 NO Maximum Displacement 0.322493 0.010000 NO RMS Displacement 0.095465 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.594917 0.000000 3 O 2.685990 2.258018 0.000000 4 C 1.406414 2.392512 2.414004 0.000000 5 C 2.397635 2.919352 3.548674 1.532269 0.000000 6 C 2.389768 1.350759 1.215485 1.516668 2.546087 7 H 0.974087 3.607088 2.114418 1.924251 3.141557 8 H 4.264396 0.969631 2.298240 3.215843 3.821823 9 H 2.078095 2.637910 3.033087 1.105784 2.151231 10 H 2.612462 3.930334 4.417369 2.153509 1.093580 11 H 3.348513 2.666670 3.978092 2.178146 1.093465 12 H 2.684351 3.248090 3.577462 2.168427 1.094610 6 7 8 9 10 6 C 0.000000 7 H 2.272225 0.000000 8 H 1.876952 4.084603 0.000000 9 H 2.101103 2.563138 3.482675 0.000000 10 H 3.475525 3.531887 4.858935 2.501161 0.000000 11 H 2.827427 4.008610 3.583646 2.461775 1.781057 12 H 2.800758 3.292010 4.004097 3.065383 1.771901 11 12 11 H 0.000000 12 H 1.785571 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.331789 -1.197305 0.110987 2 8 0 1.461028 1.064575 0.197606 3 8 0 1.314358 -1.122653 -0.343843 4 6 0 -0.682816 0.019507 0.387035 5 6 0 -1.406326 1.155717 -0.343314 6 6 0 0.784231 -0.090569 0.018334 7 1 0 -0.631676 -1.867703 0.014789 8 1 0 2.390658 0.879843 -0.006954 9 1 0 -0.697819 0.241041 1.470297 10 1 0 -2.460374 1.153164 -0.051950 11 1 0 -0.968548 2.125337 -0.090624 12 1 0 -1.351550 1.003454 -1.425897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1340231 3.3122450 2.1901813 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3936703714 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.604960026 A.U. after 13 cycles Convg = 0.5144D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005974002 RMS 0.001234156 Step number 9 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 6.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00192 0.00248 0.01234 0.03805 0.04042 Eigenvalues --- 0.05427 0.05480 0.05717 0.05864 0.08281 Eigenvalues --- 0.15817 0.16019 0.16140 0.16357 0.16504 Eigenvalues --- 0.18412 0.20226 0.23614 0.27973 0.29295 Eigenvalues --- 0.34385 0.34558 0.34606 0.34654 0.36918 Eigenvalues --- 0.41360 0.48565 0.51344 0.82432 1.05664 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.00393 -0.22666 -0.06555 0.28828 Cosine: 0.804 > 0.710 Length: 1.371 GDIIS step was calculated using 4 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03873282 RMS(Int)= 0.00093585 Iteration 2 RMS(Cart)= 0.00149473 RMS(Int)= 0.00007430 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00007429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007429 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65774 0.00228 0.00420 0.00367 0.00787 2.66561 R2 1.84076 0.00033 -0.00046 0.00085 0.00039 1.84115 R3 2.55256 -0.00199 -0.00513 -0.00303 -0.00816 2.54440 R4 1.83234 0.00597 0.00255 0.00431 0.00686 1.83919 R5 2.29693 -0.00249 -0.00031 -0.00079 -0.00109 2.29584 R6 2.89557 -0.00057 -0.00269 0.00016 -0.00252 2.89305 R7 2.86609 0.00298 0.00361 0.00410 0.00771 2.87379 R8 2.08963 -0.00011 -0.00091 -0.00008 -0.00099 2.08864 R9 2.06657 -0.00004 0.00014 -0.00030 -0.00016 2.06641 R10 2.06635 -0.00001 0.00008 0.00006 0.00014 2.06649 R11 2.06851 0.00003 -0.00039 0.00037 -0.00002 2.06849 A1 1.85790 0.00064 -0.00084 0.00356 0.00272 1.86063 A2 1.86445 -0.00058 -0.00172 0.00025 -0.00147 1.86298 A3 1.90722 0.00094 -0.00199 0.00397 0.00185 1.90907 A4 1.91329 -0.00028 -0.00465 -0.00312 -0.00778 1.90551 A5 1.93837 -0.00051 -0.00361 -0.00121 -0.00481 1.93356 A6 1.97652 -0.00109 0.00561 -0.00724 -0.00155 1.97497 A7 1.88807 0.00049 0.00354 0.00396 0.00758 1.89564 A8 1.83984 0.00040 0.00081 0.00363 0.00473 1.84457 A9 1.90328 -0.00084 0.00005 -0.00560 -0.00555 1.89773 A10 1.93729 0.00043 0.00021 0.00207 0.00228 1.93957 A11 1.92264 0.00041 0.00008 0.00376 0.00384 1.92648 A12 1.90327 0.00014 -0.00030 0.00013 -0.00016 1.90311 A13 1.88747 0.00021 0.00112 0.00077 0.00190 1.88937 A14 1.90908 -0.00036 -0.00113 -0.00121 -0.00234 1.90673 A15 2.14977 0.00027 -0.00054 0.00106 0.00034 2.15010 A16 1.97178 0.00130 0.00522 0.00490 0.00994 1.98172 A17 2.16029 -0.00153 -0.00356 -0.00546 -0.00920 2.15108 D1 2.47082 -0.00107 0.06394 -0.06149 0.00243 2.47325 D2 0.29523 -0.00016 0.06130 -0.05298 0.00833 0.30355 D3 -1.73083 -0.00018 0.06481 -0.05482 0.01000 -1.72082 D4 -0.00910 0.00005 -0.00209 0.00210 -0.00003 -0.00913 D5 3.07850 0.00083 0.01752 0.01190 0.02946 3.10796 D6 0.97293 0.00027 0.00252 0.01588 0.01841 0.99133 D7 3.07009 0.00017 0.00230 0.01372 0.01604 3.08613 D8 -1.09593 0.00028 0.00107 0.01611 0.01719 -1.07874 D9 3.11112 -0.00015 -0.00116 0.00979 0.00869 3.11981 D10 -1.07490 -0.00025 -0.00137 0.00763 0.00632 -1.06858 D11 1.04226 -0.00014 -0.00261 0.01001 0.00748 1.04974 D12 -1.13949 0.00003 0.00602 0.01260 0.01854 -1.12096 D13 0.95767 -0.00007 0.00581 0.01044 0.01617 0.97384 D14 3.07484 0.00005 0.00457 0.01283 0.01732 3.09216 D15 3.09022 -0.00037 -0.11442 0.02111 -0.09323 2.99700 D16 -0.10574 0.00049 -0.09465 0.03121 -0.06338 -0.16912 D17 0.95540 -0.00062 -0.11216 0.02330 -0.08888 0.86652 D18 -2.24056 0.00023 -0.09239 0.03340 -0.05903 -2.29959 D19 -1.10542 -0.00088 -0.12036 0.02011 -0.10028 -1.20569 D20 1.98180 -0.00003 -0.10060 0.03021 -0.07043 1.91138 Item Value Threshold Converged? Maximum Force 0.005974 0.002500 NO RMS Force 0.001234 0.001667 YES Maximum Displacement 0.129799 0.010000 NO RMS Displacement 0.038660 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.593560 0.000000 3 O 2.676234 2.253867 0.000000 4 C 1.410580 2.400298 2.411342 0.000000 5 C 2.401419 2.886872 3.563198 1.530934 0.000000 6 C 2.389924 1.346441 1.214906 1.520746 2.547070 7 H 0.974296 3.607919 2.099522 1.929904 3.146596 8 H 4.261154 0.973259 2.293460 3.225128 3.796594 9 H 2.077942 2.697298 3.010884 1.105262 2.155334 10 H 2.618671 3.907672 4.425654 2.148186 1.093495 11 H 3.353956 2.635589 3.988702 2.178654 1.093537 12 H 2.683066 3.189968 3.613914 2.170028 1.094600 6 7 8 9 10 6 C 0.000000 7 H 2.272713 0.000000 8 H 1.874853 4.082123 0.000000 9 H 2.107877 2.561144 3.538059 0.000000 10 H 3.474732 3.538740 4.841085 2.494161 0.000000 11 H 2.826438 4.013253 3.561409 2.474906 1.780942 12 H 2.807201 3.296233 3.953081 3.070275 1.773043 11 12 11 H 0.000000 12 H 1.784139 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.323528 -1.209242 0.057889 2 8 0 1.443186 1.081941 0.155064 3 8 0 1.328186 -1.123877 -0.293328 4 6 0 -0.689100 0.005521 0.391936 5 6 0 -1.404783 1.162380 -0.310371 6 6 0 0.786871 -0.087839 0.037728 7 1 0 -0.617614 -1.872673 -0.046022 8 1 0 2.374883 0.903729 -0.062685 9 1 0 -0.724188 0.179285 1.482889 10 1 0 -2.459842 1.148644 -0.023328 11 1 0 -0.970387 2.124998 -0.026663 12 1 0 -1.343535 1.045068 -1.396941 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1216724 3.3497524 2.1825815 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4852723008 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.605065518 A.U. after 11 cycles Convg = 0.8791D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002706629 RMS 0.000572348 Step number 10 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.10D-01 RLast= 2.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00211 0.00263 0.01094 0.03931 0.04355 Eigenvalues --- 0.05436 0.05472 0.05729 0.05874 0.08284 Eigenvalues --- 0.15897 0.15955 0.16096 0.16388 0.16890 Eigenvalues --- 0.18310 0.19783 0.24468 0.27985 0.29277 Eigenvalues --- 0.34366 0.34557 0.34590 0.34627 0.37402 Eigenvalues --- 0.41876 0.50092 0.51570 0.76404 1.05488 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.70958 -0.02708 -0.99414 0.51568 0.13635 DIIS coeff's: -0.35285 0.45829 -0.41096 -0.00893 -0.02593 Cosine: 0.860 > 0.000 Length: 3.986 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.08744349 RMS(Int)= 0.02474847 Iteration 2 RMS(Cart)= 0.02751271 RMS(Int)= 0.00062556 Iteration 3 RMS(Cart)= 0.00062995 RMS(Int)= 0.00019311 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00019311 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66561 -0.00059 -0.00735 -0.00071 -0.00806 2.65755 R2 1.84115 0.00019 0.00105 0.00072 0.00177 1.84292 R3 2.54440 0.00063 -0.00467 -0.00050 -0.00517 2.53923 R4 1.83919 0.00271 0.00399 -0.00013 0.00386 1.84305 R5 2.29584 -0.00051 -0.00027 0.00062 0.00035 2.29619 R6 2.89305 -0.00054 0.00643 -0.00087 0.00556 2.89860 R7 2.87379 0.00196 -0.00260 0.00292 0.00032 2.87411 R8 2.08864 0.00013 0.00191 -0.00119 0.00072 2.08936 R9 2.06641 0.00013 -0.00005 0.00027 0.00022 2.06663 R10 2.06649 -0.00015 -0.00025 -0.00009 -0.00034 2.06614 R11 2.06849 -0.00007 0.00036 0.00009 0.00045 2.06894 A1 1.86063 -0.00102 -0.00008 -0.00669 -0.00676 1.85387 A2 1.86298 -0.00038 -0.00372 0.00268 -0.00104 1.86194 A3 1.90907 0.00042 0.00882 0.00216 0.01116 1.92023 A4 1.90551 -0.00008 0.01002 -0.00006 0.01012 1.91562 A5 1.93356 -0.00038 -0.00191 -0.00140 -0.00341 1.93016 A6 1.97497 -0.00019 -0.01620 -0.00263 -0.01892 1.95605 A7 1.89564 0.00006 -0.00697 0.00278 -0.00437 1.89128 A8 1.84457 0.00014 0.00617 -0.00100 0.00483 1.84939 A9 1.89773 0.00030 -0.00501 0.00362 -0.00141 1.89632 A10 1.93957 0.00004 0.00374 -0.00170 0.00205 1.94162 A11 1.92648 -0.00025 -0.00319 0.00147 -0.00175 1.92474 A12 1.90311 -0.00010 0.00127 -0.00068 0.00060 1.90371 A13 1.88937 -0.00005 -0.00093 -0.00146 -0.00244 1.88693 A14 1.90673 0.00006 0.00407 -0.00125 0.00282 1.90955 A15 2.15010 0.00018 0.00242 -0.00029 0.00149 2.15160 A16 1.98172 0.00011 -0.00531 -0.00047 -0.00642 1.97530 A17 2.15108 -0.00030 0.00434 0.00076 0.00445 2.15554 D1 2.47325 -0.00028 -0.22851 -0.01753 -0.24599 2.22726 D2 0.30355 -0.00027 -0.22071 -0.01564 -0.23649 0.06706 D3 -1.72082 -0.00017 -0.23290 -0.01359 -0.24641 -1.96723 D4 -0.00913 0.00027 0.00320 0.00147 0.00444 -0.00469 D5 3.10796 -0.00029 -0.01340 0.00173 -0.01144 3.09652 D6 0.99133 -0.00016 -0.02955 0.00245 -0.02705 0.96428 D7 3.08613 -0.00007 -0.02887 0.00288 -0.02596 3.06017 D8 -1.07874 -0.00014 -0.02339 0.00116 -0.02221 -1.10094 D9 3.11981 -0.00008 -0.02106 0.00214 -0.01904 3.10077 D10 -1.06858 0.00000 -0.02038 0.00258 -0.01795 -1.08653 D11 1.04974 -0.00006 -0.01489 0.00085 -0.01420 1.03554 D12 -1.12096 0.00001 -0.02821 0.00115 -0.02694 -1.14790 D13 0.97384 0.00010 -0.02754 0.00158 -0.02585 0.94799 D14 3.09216 0.00004 -0.02205 -0.00014 -0.02210 3.07006 D15 2.99700 0.00073 0.26361 0.00272 0.26628 -3.01991 D16 -0.16912 0.00018 0.24755 0.00295 0.25032 0.08120 D17 0.86652 0.00038 0.25575 0.00178 0.25765 1.12417 D18 -2.29959 -0.00018 0.23969 0.00201 0.24168 -2.05791 D19 -1.20569 0.00031 0.26965 0.00048 0.27027 -0.93542 D20 1.91138 -0.00024 0.25359 0.00072 0.25431 2.16568 Item Value Threshold Converged? Maximum Force 0.002707 0.002500 NO RMS Force 0.000572 0.001667 YES Maximum Displacement 0.333558 0.010000 NO RMS Displacement 0.112690 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.591590 0.000000 3 O 2.686645 2.252491 0.000000 4 C 1.406314 2.393186 2.414503 0.000000 5 C 2.409884 2.987699 3.472385 1.533875 0.000000 6 C 2.395190 1.343702 1.215093 1.520916 2.533639 7 H 0.975232 3.574038 2.083084 1.922217 3.075408 8 H 4.262181 0.975300 2.291833 3.221168 3.864454 9 H 2.072147 2.576373 3.097136 1.105644 2.154931 10 H 2.617711 3.978791 4.355519 2.149809 1.093612 11 H 3.359170 2.748400 3.914877 2.182585 1.093356 12 H 2.703143 3.356585 3.443253 2.171531 1.094837 6 7 8 9 10 6 C 0.000000 7 H 2.249329 0.000000 8 H 1.873263 4.047437 0.000000 9 H 2.111999 2.640323 3.455683 0.000000 10 H 3.465033 3.483638 4.892112 2.502756 0.000000 11 H 2.818828 3.959720 3.638357 2.466398 1.781268 12 H 2.781958 3.165651 4.069543 3.069306 1.771765 11 12 11 H 0.000000 12 H 1.785967 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.352960 -1.163263 -0.229410 2 8 0 -1.519734 0.991744 -0.284987 3 8 0 -1.244554 -1.117728 0.455363 4 6 0 0.682476 0.061590 -0.396455 5 6 0 1.378690 1.157104 0.420802 6 6 0 -0.780358 -0.096349 -0.011283 7 1 0 0.674093 -1.811546 0.035064 8 1 0 -2.438813 0.774117 -0.041796 9 1 0 0.685911 0.364900 -1.459676 10 1 0 2.432191 1.194425 0.129720 11 1 0 0.923577 2.134916 0.241405 12 1 0 1.328827 0.923090 1.489174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1519499 3.2359119 2.2310872 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4261762791 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.605011114 A.U. after 15 cycles Convg = 0.3582D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002569197 RMS 0.000804098 Step number 11 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.29D-01 RLast= 7.61D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00112 0.00238 0.01046 0.03905 0.04421 Eigenvalues --- 0.05455 0.05475 0.05719 0.05795 0.08027 Eigenvalues --- 0.15879 0.15981 0.16148 0.16415 0.16496 Eigenvalues --- 0.17867 0.19883 0.24685 0.27701 0.29274 Eigenvalues --- 0.33530 0.34534 0.34566 0.34627 0.34915 Eigenvalues --- 0.41858 0.51245 0.52197 0.74931 1.05413 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.057 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.45046 1.37375 -0.65840 -0.33750 0.42543 DIIS coeff's: -0.12300 -0.13073 Cosine: 0.740 > 0.560 Length: 0.658 GDIIS step was calculated using 7 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02193873 RMS(Int)= 0.00028859 Iteration 2 RMS(Cart)= 0.00042933 RMS(Int)= 0.00005228 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005228 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65755 0.00215 0.00478 -0.00184 0.00294 2.66049 R2 1.84292 -0.00025 0.00003 -0.00012 -0.00010 1.84282 R3 2.53923 0.00257 0.00282 0.00052 0.00334 2.54257 R4 1.84305 0.00080 0.00179 0.00144 0.00323 1.84628 R5 2.29619 -0.00022 -0.00225 0.00160 -0.00065 2.29554 R6 2.89860 0.00027 -0.00194 -0.00008 -0.00202 2.89659 R7 2.87411 0.00046 0.00332 0.00218 0.00550 2.87961 R8 2.08936 -0.00167 0.00050 -0.00263 -0.00213 2.08724 R9 2.06663 0.00001 -0.00024 0.00048 0.00024 2.06687 R10 2.06614 0.00054 -0.00023 0.00068 0.00045 2.06659 R11 2.06894 0.00003 0.00002 -0.00010 -0.00008 2.06886 A1 1.85387 0.00112 0.00489 -0.00566 -0.00077 1.85310 A2 1.86194 0.00013 -0.00022 -0.00142 -0.00164 1.86030 A3 1.92023 0.00111 -0.00069 0.00291 0.00230 1.92254 A4 1.91562 -0.00090 -0.00444 -0.00177 -0.00614 1.90948 A5 1.93016 -0.00034 -0.00127 -0.00270 -0.00398 1.92618 A6 1.95605 -0.00077 0.00293 -0.00268 0.00018 1.95623 A7 1.89128 0.00014 0.00359 0.00096 0.00447 1.89574 A8 1.84939 0.00074 0.00019 0.00322 0.00317 1.85257 A9 1.89632 0.00001 -0.00369 0.00532 0.00163 1.89795 A10 1.94162 0.00023 0.00144 -0.00114 0.00031 1.94193 A11 1.92474 0.00006 0.00231 -0.00226 0.00003 1.92477 A12 1.90371 -0.00014 -0.00002 -0.00057 -0.00058 1.90313 A13 1.88693 0.00005 0.00151 -0.00106 0.00044 1.88738 A14 1.90955 -0.00021 -0.00155 -0.00025 -0.00182 1.90773 A15 2.15160 0.00076 -0.00062 0.00187 0.00132 2.15291 A16 1.97530 0.00019 0.00638 -0.00419 0.00226 1.97757 A17 2.15554 -0.00090 -0.00569 0.00243 -0.00319 2.15235 D1 2.22726 -0.00100 0.04458 -0.04550 -0.00088 2.22638 D2 0.06706 -0.00016 0.04441 -0.04288 0.00150 0.06857 D3 -1.96723 -0.00032 0.04779 -0.04416 0.00362 -1.96362 D4 -0.00469 0.00000 -0.00122 0.00370 0.00246 -0.00224 D5 3.09652 0.00137 0.00811 0.00673 0.01487 3.11139 D6 0.96428 0.00049 0.01138 -0.00848 0.00292 0.96720 D7 3.06017 0.00047 0.00988 -0.00645 0.00345 3.06362 D8 -1.10094 0.00039 0.01044 -0.00908 0.00138 -1.09957 D9 3.10077 -0.00040 0.00741 -0.01052 -0.00318 3.09759 D10 -1.08653 -0.00043 0.00592 -0.00849 -0.00265 -1.08918 D11 1.03554 -0.00050 0.00648 -0.01112 -0.00472 1.03082 D12 -1.14790 0.00015 0.01106 -0.00753 0.00359 -1.14431 D13 0.94799 0.00012 0.00957 -0.00550 0.00412 0.95211 D14 3.07006 0.00005 0.01012 -0.00814 0.00205 3.07211 D15 -3.01991 -0.00106 -0.05616 0.00726 -0.04892 -3.06883 D16 0.08120 0.00035 -0.04664 0.01028 -0.03640 0.04480 D17 1.12417 -0.00131 -0.05430 0.00663 -0.04764 1.07653 D18 -2.05791 0.00010 -0.04478 0.00966 -0.03512 -2.09302 D19 -0.93542 -0.00152 -0.06007 0.00496 -0.05509 -0.99051 D20 2.16568 -0.00011 -0.05055 0.00798 -0.04256 2.12312 Item Value Threshold Converged? Maximum Force 0.002569 0.002500 NO RMS Force 0.000804 0.001667 YES Maximum Displacement 0.059442 0.010000 NO RMS Displacement 0.021947 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.596302 0.000000 3 O 2.677720 2.254568 0.000000 4 C 1.407871 2.398891 2.414812 0.000000 5 C 2.412177 2.967962 3.484896 1.532808 0.000000 6 C 2.393682 1.345470 1.214750 1.523825 2.535316 7 H 0.975181 3.575116 2.067877 1.923012 3.076455 8 H 4.265443 0.977008 2.293584 3.227336 3.848664 9 H 2.069828 2.607689 3.086618 1.104518 2.156496 10 H 2.622850 3.967650 4.365176 2.150176 1.093739 11 H 3.361684 2.725972 3.928596 2.182042 1.093594 12 H 2.704873 3.319173 3.463385 2.170583 1.094796 6 7 8 9 10 6 C 0.000000 7 H 2.243828 0.000000 8 H 1.874934 4.046442 0.000000 9 H 2.116126 2.636543 3.484167 0.000000 10 H 3.467914 3.487905 4.883028 2.505028 0.000000 11 H 2.821505 3.960133 3.621939 2.470756 1.781197 12 H 2.780932 3.166569 4.035055 3.069958 1.772118 11 12 11 H 0.000000 12 H 1.784979 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.351435 -1.170201 -0.201678 2 8 0 -1.511895 1.004875 -0.263113 3 8 0 -1.251090 -1.125617 0.426859 4 6 0 0.686861 0.055236 -0.398517 5 6 0 1.375611 1.164457 0.404449 6 6 0 -0.781270 -0.098557 -0.020390 7 1 0 0.666851 -1.810259 0.067853 8 1 0 -2.431945 0.790603 -0.013833 9 1 0 0.701231 0.332852 -1.467481 10 1 0 2.432167 1.197403 0.123612 11 1 0 0.922489 2.139283 0.203594 12 1 0 1.314390 0.950844 1.476456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1372047 3.2611390 2.2215690 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3872663142 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.605202605 A.U. after 11 cycles Convg = 0.6922D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001319624 RMS 0.000453875 Step number 12 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.12D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00107 0.00239 0.00909 0.03904 0.04687 Eigenvalues --- 0.05456 0.05527 0.05697 0.05783 0.08095 Eigenvalues --- 0.15792 0.15998 0.16157 0.16462 0.16517 Eigenvalues --- 0.17725 0.19726 0.24775 0.27878 0.29249 Eigenvalues --- 0.33898 0.34545 0.34574 0.34624 0.35423 Eigenvalues --- 0.41848 0.49311 0.51324 0.80203 1.05744 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.141 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.84936 -0.99703 0.41958 -0.19509 0.13872 DIIS coeff's: -0.01544 -0.20010 Cosine: 0.581 > 0.500 Length: 0.912 GDIIS step was calculated using 7 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01198988 RMS(Int)= 0.00022193 Iteration 2 RMS(Cart)= 0.00020110 RMS(Int)= 0.00005013 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66049 0.00132 0.00226 -0.00019 0.00206 2.66255 R2 1.84282 -0.00009 0.00010 0.00023 0.00033 1.84316 R3 2.54257 0.00088 -0.00095 0.00040 -0.00055 2.54202 R4 1.84628 -0.00072 -0.00003 -0.00020 -0.00023 1.84605 R5 2.29554 -0.00001 0.00126 -0.00087 0.00039 2.29593 R6 2.89659 0.00039 0.00066 0.00029 0.00095 2.89754 R7 2.87961 -0.00057 0.00049 -0.00059 -0.00010 2.87951 R8 2.08724 -0.00097 -0.00195 -0.00038 -0.00233 2.08491 R9 2.06687 -0.00007 -0.00008 -0.00006 -0.00014 2.06672 R10 2.06659 0.00033 0.00065 -0.00002 0.00064 2.06723 R11 2.06886 0.00006 0.00022 -0.00000 0.00022 2.06909 A1 1.85310 0.00094 0.00146 0.00037 0.00183 1.85493 A2 1.86030 0.00027 0.00196 -0.00037 0.00158 1.86189 A3 1.92254 0.00064 0.00220 0.00237 0.00465 1.92719 A4 1.90948 -0.00025 -0.00417 0.00370 -0.00045 1.90904 A5 1.92618 -0.00024 -0.00077 -0.00325 -0.00406 1.92211 A6 1.95623 -0.00069 -0.00262 -0.00204 -0.00472 1.95151 A7 1.89574 0.00008 0.00199 -0.00090 0.00103 1.89677 A8 1.85257 0.00044 0.00374 -0.00011 0.00337 1.85594 A9 1.89795 -0.00007 -0.00012 0.00054 0.00043 1.89838 A10 1.94193 0.00011 0.00015 0.00036 0.00050 1.94243 A11 1.92477 0.00010 0.00121 -0.00092 0.00029 1.92506 A12 1.90313 -0.00005 -0.00036 -0.00004 -0.00040 1.90272 A13 1.88738 0.00002 0.00035 -0.00060 -0.00026 1.88712 A14 1.90773 -0.00012 -0.00122 0.00064 -0.00059 1.90715 A15 2.15291 0.00031 0.00151 -0.00034 0.00119 2.15410 A16 1.97757 -0.00010 0.00176 -0.00210 -0.00033 1.97724 A17 2.15235 -0.00019 -0.00307 0.00240 -0.00065 2.15170 D1 2.22638 -0.00066 -0.02772 -0.01964 -0.04735 2.17903 D2 0.06857 -0.00006 -0.02305 -0.02115 -0.04421 0.02436 D3 -1.96362 -0.00030 -0.02436 -0.02132 -0.04569 -2.00931 D4 -0.00224 0.00001 0.00068 0.00249 0.00315 0.00091 D5 3.11139 0.00077 0.01188 0.00123 0.01313 3.12452 D6 0.96720 0.00023 0.01012 -0.00208 0.00804 0.97524 D7 3.06362 0.00019 0.00969 -0.00156 0.00813 3.07175 D8 -1.09957 0.00019 0.00906 -0.00114 0.00793 -1.09164 D9 3.09759 -0.00011 0.00465 0.00293 0.00751 3.10510 D10 -1.08918 -0.00015 0.00422 0.00345 0.00760 -1.08158 D11 1.03082 -0.00015 0.00360 0.00387 0.00739 1.03821 D12 -1.14431 0.00007 0.00843 0.00103 0.00953 -1.13477 D13 0.95211 0.00004 0.00800 0.00155 0.00962 0.96173 D14 3.07211 0.00003 0.00737 0.00197 0.00941 3.08152 D15 -3.06883 -0.00062 -0.01241 0.00378 -0.00867 -3.07751 D16 0.04480 0.00015 -0.00109 0.00247 0.00133 0.04613 D17 1.07653 -0.00080 -0.01062 -0.00047 -0.01108 1.06544 D18 -2.09302 -0.00002 0.00069 -0.00177 -0.00109 -2.09411 D19 -0.99051 -0.00079 -0.01369 0.00182 -0.01182 -1.00233 D20 2.12312 -0.00001 -0.00237 0.00051 -0.00182 2.12130 Item Value Threshold Converged? Maximum Force 0.001320 0.002500 YES RMS Force 0.000454 0.001667 YES Maximum Displacement 0.042591 0.010000 NO RMS Displacement 0.011986 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.596829 0.000000 3 O 2.677000 2.255208 0.000000 4 C 1.408963 2.398355 2.414522 0.000000 5 C 2.417376 2.956766 3.481689 1.533312 0.000000 6 C 2.394135 1.345181 1.214956 1.523772 2.531652 7 H 0.975356 3.577767 2.065417 1.925346 3.065217 8 H 4.267215 0.976888 2.296059 3.227637 3.835144 9 H 2.066961 2.614722 3.087371 1.103287 2.156794 10 H 2.632655 3.956743 4.365090 2.150876 1.093663 11 H 3.366645 2.708593 3.920921 2.183103 1.093930 12 H 2.707484 3.309895 3.461405 2.171327 1.094914 6 7 8 9 10 6 C 0.000000 7 H 2.244851 0.000000 8 H 1.875661 4.050427 0.000000 9 H 2.117766 2.650532 3.493444 0.000000 10 H 3.465663 3.484131 4.870830 2.502290 0.000000 11 H 2.814036 3.951084 3.600508 2.475566 1.781153 12 H 2.779871 3.141564 4.021213 3.070268 1.771988 11 12 11 H 0.000000 12 H 1.784978 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.355999 -1.168849 -0.200371 2 8 0 -1.511275 1.001910 -0.261359 3 8 0 -1.247151 -1.130687 0.422915 4 6 0 0.688065 0.055503 -0.400376 5 6 0 1.364567 1.171648 0.404367 6 6 0 -0.780412 -0.102514 -0.025563 7 1 0 0.680695 -1.801553 0.107802 8 1 0 -2.429674 0.790560 -0.004092 9 1 0 0.707919 0.328676 -1.469126 10 1 0 2.420765 1.216900 0.124195 11 1 0 0.900953 2.142192 0.204890 12 1 0 1.305446 0.956410 1.476287 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1248006 3.2715633 2.2232231 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4119322729 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.605280670 A.U. after 10 cycles Convg = 0.7479D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000952510 RMS 0.000283230 Step number 13 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 8.68D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00087 0.00240 0.00877 0.03912 0.04540 Eigenvalues --- 0.05451 0.05539 0.05735 0.05862 0.08080 Eigenvalues --- 0.15830 0.15996 0.16171 0.16514 0.16785 Eigenvalues --- 0.17536 0.19950 0.24766 0.27915 0.29379 Eigenvalues --- 0.34262 0.34552 0.34622 0.34668 0.35326 Eigenvalues --- 0.42767 0.49131 0.51367 0.82392 1.05633 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.457 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.60964 0.15615 -0.74426 -0.11600 0.18177 DIIS coeff's: -0.15214 0.06483 Cosine: 0.882 > 0.500 Length: 0.916 GDIIS step was calculated using 7 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01356939 RMS(Int)= 0.00037897 Iteration 2 RMS(Cart)= 0.00036268 RMS(Int)= 0.00002879 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002879 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66255 0.00036 0.00184 -0.00058 0.00126 2.66381 R2 1.84316 -0.00022 0.00019 -0.00024 -0.00006 1.84310 R3 2.54202 0.00095 -0.00051 0.00122 0.00071 2.54273 R4 1.84605 -0.00062 0.00059 -0.00066 -0.00008 1.84597 R5 2.29593 -0.00033 0.00073 -0.00093 -0.00020 2.29573 R6 2.89754 0.00033 0.00067 0.00108 0.00176 2.89930 R7 2.87951 -0.00045 0.00136 -0.00154 -0.00018 2.87933 R8 2.08491 -0.00052 -0.00300 0.00043 -0.00257 2.08234 R9 2.06672 0.00000 0.00008 -0.00012 -0.00003 2.06669 R10 2.06723 0.00010 0.00075 -0.00037 0.00038 2.06761 R11 2.06909 0.00002 0.00011 0.00015 0.00027 2.06935 A1 1.85493 0.00013 -0.00044 -0.00048 -0.00092 1.85401 A2 1.86189 0.00007 0.00095 -0.00026 0.00069 1.86258 A3 1.92719 0.00040 0.00511 0.00038 0.00551 1.93269 A4 1.90904 -0.00037 -0.00251 -0.00089 -0.00338 1.90566 A5 1.92211 -0.00019 -0.00531 -0.00129 -0.00659 1.91552 A6 1.95151 -0.00019 -0.00377 -0.00131 -0.00509 1.94642 A7 1.89677 0.00002 0.00166 0.00100 0.00267 1.89945 A8 1.85594 0.00032 0.00466 0.00215 0.00678 1.86272 A9 1.89838 -0.00001 0.00193 -0.00167 0.00025 1.89864 A10 1.94243 0.00002 0.00042 -0.00018 0.00025 1.94267 A11 1.92506 0.00002 -0.00066 0.00124 0.00058 1.92564 A12 1.90272 -0.00002 -0.00058 0.00035 -0.00024 1.90249 A13 1.88712 0.00003 -0.00017 0.00029 0.00012 1.88724 A14 1.90715 -0.00005 -0.00094 -0.00003 -0.00097 1.90618 A15 2.15410 -0.00004 0.00163 -0.00108 0.00044 2.15454 A16 1.97724 0.00015 0.00041 0.00027 0.00058 1.97782 A17 2.15170 -0.00011 -0.00160 0.00083 -0.00087 2.15082 D1 2.17903 -0.00031 -0.05238 -0.01099 -0.06335 2.11568 D2 0.02436 -0.00009 -0.04932 -0.00899 -0.05832 -0.03397 D3 -2.00931 -0.00015 -0.05042 -0.01033 -0.06077 -2.07008 D4 0.00091 -0.00004 0.00201 -0.00026 0.00173 0.00264 D5 3.12452 0.00046 0.01672 0.00126 0.01800 -3.14066 D6 0.97524 0.00015 0.00106 0.00476 0.00583 0.98107 D7 3.07175 0.00013 0.00184 0.00400 0.00585 3.07760 D8 -1.09164 0.00010 0.00049 0.00469 0.00519 -1.08645 D9 3.10510 -0.00018 -0.00110 0.00298 0.00187 3.10696 D10 -1.08158 -0.00019 -0.00032 0.00223 0.00189 -1.07969 D11 1.03821 -0.00022 -0.00167 0.00292 0.00123 1.03944 D12 -1.13477 0.00012 0.00337 0.00547 0.00885 -1.12592 D13 0.96173 0.00010 0.00415 0.00471 0.00887 0.97061 D14 3.08152 0.00007 0.00280 0.00541 0.00821 3.08974 D15 -3.07751 -0.00030 -0.00923 0.00475 -0.00447 -3.08197 D16 0.04613 0.00020 0.00554 0.00625 0.01178 0.05791 D17 1.06544 -0.00042 -0.01146 0.00577 -0.00569 1.05976 D18 -2.09411 0.00008 0.00331 0.00727 0.01056 -2.08354 D19 -1.00233 -0.00053 -0.01425 0.00397 -0.01026 -1.01259 D20 2.12130 -0.00003 0.00052 0.00546 0.00599 2.12729 Item Value Threshold Converged? Maximum Force 0.000953 0.002500 YES RMS Force 0.000283 0.001667 YES Maximum Displacement 0.044393 0.010000 NO RMS Displacement 0.013553 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.596090 0.000000 3 O 2.672236 2.255717 0.000000 4 C 1.409630 2.399031 2.413785 0.000000 5 C 2.423296 2.949402 3.473889 1.534241 0.000000 6 C 2.391726 1.345555 1.214850 1.523676 2.527976 7 H 0.975327 3.575319 2.057156 1.925277 3.046479 8 H 4.266147 0.976848 2.297453 3.228442 3.822753 9 H 2.061827 2.625359 3.092273 1.101926 2.158584 10 H 2.642398 3.950451 4.360069 2.151866 1.093645 11 H 3.371709 2.697951 3.911748 2.184253 1.094133 12 H 2.712583 3.301313 3.449874 2.172673 1.095055 6 7 8 9 10 6 C 0.000000 7 H 2.240367 0.000000 8 H 1.876421 4.047500 0.000000 9 H 2.121845 2.665292 3.507504 0.000000 10 H 3.463300 3.472936 4.860738 2.501436 0.000000 11 H 2.808805 3.935496 3.583940 2.481622 1.781154 12 H 2.776261 3.106558 4.003683 3.071763 1.772163 11 12 11 H 0.000000 12 H 1.784647 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.358699 -1.166659 -0.203220 2 8 0 -1.513615 0.996246 -0.262520 3 8 0 -1.238713 -1.134837 0.423900 4 6 0 0.689713 0.057781 -0.403864 5 6 0 1.352901 1.178422 0.407457 6 6 0 -0.778790 -0.107238 -0.032578 7 1 0 0.694119 -1.785100 0.153327 8 1 0 -2.428545 0.785880 0.007443 9 1 0 0.718433 0.327146 -1.471975 10 1 0 2.409852 1.234354 0.132163 11 1 0 0.881341 2.145547 0.208896 12 1 0 1.290883 0.960390 1.478793 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1129326 3.2809591 2.2281099 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4751268782 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.605320931 A.U. after 11 cycles Convg = 0.4132D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000585143 RMS 0.000143084 Step number 14 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 1.11D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00081 0.00240 0.00940 0.03913 0.04662 Eigenvalues --- 0.05448 0.05598 0.05733 0.05970 0.08163 Eigenvalues --- 0.15768 0.15987 0.16183 0.16482 0.16574 Eigenvalues --- 0.17632 0.19822 0.24731 0.27824 0.29530 Eigenvalues --- 0.34127 0.34542 0.34612 0.34637 0.34990 Eigenvalues --- 0.41740 0.49012 0.51366 0.79981 1.05617 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.414 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.29837 -0.00822 -0.36113 0.07813 -0.08121 DIIS coeff's: 0.12503 -0.19879 0.14782 Cosine: 0.814 > 0.500 Length: 1.707 GDIIS step was calculated using 8 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01215058 RMS(Int)= 0.00023289 Iteration 2 RMS(Cart)= 0.00023239 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66381 0.00017 -0.00035 0.00067 0.00032 2.66413 R2 1.84310 -0.00013 0.00014 -0.00029 -0.00015 1.84295 R3 2.54273 0.00056 0.00096 0.00076 0.00172 2.54445 R4 1.84597 -0.00059 -0.00037 -0.00037 -0.00074 1.84523 R5 2.29573 -0.00019 -0.00036 0.00009 -0.00027 2.29546 R6 2.89930 0.00010 0.00114 0.00037 0.00151 2.90081 R7 2.87933 -0.00016 -0.00056 -0.00021 -0.00077 2.87856 R8 2.08234 -0.00011 -0.00094 -0.00020 -0.00114 2.08120 R9 2.06669 0.00002 0.00000 0.00001 0.00001 2.06670 R10 2.06761 -0.00002 0.00010 -0.00001 0.00008 2.06770 R11 2.06935 -0.00004 0.00011 -0.00004 0.00007 2.06943 A1 1.85401 0.00006 -0.00055 0.00117 0.00062 1.85462 A2 1.86258 -0.00003 0.00028 -0.00055 -0.00027 1.86231 A3 1.93269 0.00002 0.00340 -0.00063 0.00279 1.93549 A4 1.90566 0.00004 0.00078 -0.00008 0.00073 1.90639 A5 1.91552 -0.00010 -0.00360 0.00000 -0.00358 1.91194 A6 1.94642 -0.00002 -0.00287 -0.00066 -0.00353 1.94289 A7 1.89945 -0.00004 -0.00016 -0.00006 -0.00021 1.89923 A8 1.86272 0.00009 0.00224 0.00151 0.00376 1.86648 A9 1.89864 0.00002 0.00053 -0.00055 -0.00001 1.89862 A10 1.94267 0.00001 0.00037 -0.00022 0.00015 1.94283 A11 1.92564 -0.00009 -0.00064 0.00024 -0.00040 1.92524 A12 1.90249 0.00000 -0.00007 0.00036 0.00029 1.90278 A13 1.88724 0.00004 -0.00028 0.00050 0.00022 1.88746 A14 1.90618 0.00002 0.00008 -0.00032 -0.00024 1.90594 A15 2.15454 -0.00025 0.00008 -0.00070 -0.00059 2.15395 A16 1.97782 0.00020 -0.00075 0.00054 -0.00019 1.97763 A17 2.15082 0.00005 0.00058 0.00017 0.00078 2.15160 D1 2.11568 0.00001 -0.04115 -0.00364 -0.04476 2.07092 D2 -0.03397 -0.00001 -0.04031 -0.00233 -0.04267 -0.07663 D3 -2.07008 -0.00009 -0.04148 -0.00410 -0.04558 -2.11566 D4 0.00264 0.00000 0.00062 0.00000 0.00064 0.00328 D5 -3.14066 0.00003 0.00480 0.00083 0.00561 -3.13506 D6 0.98107 -0.00007 -0.00338 0.00017 -0.00321 0.97787 D7 3.07760 -0.00005 -0.00289 0.00013 -0.00276 3.07484 D8 -1.08645 -0.00009 -0.00298 -0.00025 -0.00323 -1.08968 D9 3.10696 -0.00002 -0.00193 -0.00083 -0.00277 3.10420 D10 -1.07969 0.00000 -0.00144 -0.00087 -0.00232 -1.08201 D11 1.03944 -0.00003 -0.00153 -0.00126 -0.00279 1.03665 D12 -1.12592 0.00006 -0.00097 0.00059 -0.00037 -1.12630 D13 0.97061 0.00008 -0.00048 0.00055 0.00007 0.97068 D14 3.08974 0.00005 -0.00057 0.00017 -0.00040 3.08934 D15 -3.08197 0.00003 0.02218 0.00232 0.02448 -3.05749 D16 0.05791 0.00006 0.02631 0.00314 0.02944 0.08736 D17 1.05976 -0.00001 0.01919 0.00362 0.02281 1.08256 D18 -2.08354 0.00001 0.02332 0.00444 0.02777 -2.05578 D19 -1.01259 -0.00001 0.01961 0.00313 0.02274 -0.98986 D20 2.12729 0.00001 0.02374 0.00395 0.02770 2.15499 Item Value Threshold Converged? Maximum Force 0.000585 0.002500 YES RMS Force 0.000143 0.001667 YES Maximum Displacement 0.031335 0.010000 NO RMS Displacement 0.012176 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.596348 0.000000 3 O 2.674688 2.256046 0.000000 4 C 1.409797 2.399274 2.413792 0.000000 5 C 2.426431 2.957859 3.461346 1.535041 0.000000 6 C 2.392139 1.346466 1.214705 1.523268 2.525259 7 H 0.975245 3.578854 2.062131 1.925788 3.032392 8 H 4.266367 0.976454 2.297337 3.228111 3.825052 9 H 2.058968 2.618999 3.102403 1.101322 2.158680 10 H 2.644766 3.956838 4.350288 2.152562 1.093652 11 H 3.374163 2.707585 3.900321 2.185105 1.094177 12 H 2.717341 3.313570 3.427229 2.173120 1.095095 6 7 8 9 10 6 C 0.000000 7 H 2.243262 0.000000 8 H 1.876744 4.051269 0.000000 9 H 2.123898 2.677492 3.505221 0.000000 10 H 3.461306 3.459417 4.862550 2.501799 0.000000 11 H 2.806678 3.925420 3.586634 2.482066 1.781380 12 H 2.771297 3.081942 4.006994 3.071541 1.772341 11 12 11 H 0.000000 12 H 1.784561 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.364266 -1.159547 -0.220919 2 8 0 -1.523320 0.983477 -0.275867 3 8 0 -1.227201 -1.135172 0.440641 4 6 0 0.689107 0.064265 -0.405234 5 6 0 1.344989 1.180920 0.418934 6 6 0 -0.777437 -0.110776 -0.032468 7 1 0 0.714148 -1.774401 0.166902 8 1 0 -2.434803 0.769099 0.001086 9 1 0 0.718371 0.344521 -1.469899 10 1 0 2.402205 1.245137 0.146454 11 1 0 0.868512 2.147486 0.229344 12 1 0 1.281661 0.951640 1.487884 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1114067 3.2688137 2.2345658 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4380534874 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.605329673 A.U. after 11 cycles Convg = 0.3806D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000239037 RMS 0.000063287 Step number 15 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.61D+00 RLast= 1.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00037 0.00241 0.00958 0.03931 0.04788 Eigenvalues --- 0.05451 0.05590 0.05682 0.05796 0.08118 Eigenvalues --- 0.15857 0.15981 0.16323 0.16399 0.17162 Eigenvalues --- 0.17789 0.20290 0.24268 0.27554 0.29218 Eigenvalues --- 0.34235 0.34364 0.34603 0.34631 0.34817 Eigenvalues --- 0.42573 0.43785 0.51357 0.69246 1.05591 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.354 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05596 0.20570 -0.31278 0.04578 0.00863 DIIS coeff's: 0.00592 0.01794 -0.04430 0.04582 -0.02868 Cosine: 0.545 > 0.500 Length: 1.699 GDIIS step was calculated using 10 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00884318 RMS(Int)= 0.00010395 Iteration 2 RMS(Cart)= 0.00010215 RMS(Int)= 0.00001026 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66413 0.00004 -0.00039 0.00031 -0.00008 2.66405 R2 1.84295 -0.00009 0.00004 -0.00014 -0.00010 1.84285 R3 2.54445 -0.00005 0.00008 -0.00010 -0.00002 2.54443 R4 1.84523 -0.00024 -0.00043 -0.00011 -0.00053 1.84470 R5 2.29546 -0.00012 0.00003 -0.00007 -0.00004 2.29542 R6 2.90081 0.00002 0.00104 -0.00019 0.00085 2.90166 R7 2.87856 -0.00018 -0.00076 -0.00020 -0.00096 2.87760 R8 2.08120 -0.00009 -0.00049 -0.00016 -0.00065 2.08055 R9 2.06670 -0.00000 -0.00001 -0.00002 -0.00004 2.06666 R10 2.06770 0.00000 0.00004 0.00002 0.00006 2.06776 R11 2.06943 -0.00001 0.00010 -0.00005 0.00005 2.06948 A1 1.85462 -0.00013 -0.00044 -0.00030 -0.00074 1.85388 A2 1.86231 -0.00005 0.00039 -0.00054 -0.00015 1.86216 A3 1.93549 0.00000 0.00180 -0.00049 0.00133 1.93682 A4 1.90639 -0.00007 0.00011 0.00015 0.00027 1.90665 A5 1.91194 -0.00003 -0.00161 -0.00014 -0.00175 1.91018 A6 1.94289 0.00005 -0.00208 0.00009 -0.00200 1.94089 A7 1.89923 -0.00001 -0.00009 0.00005 -0.00004 1.89919 A8 1.86648 0.00005 0.00185 0.00038 0.00219 1.86867 A9 1.89862 -0.00002 -0.00003 -0.00014 -0.00017 1.89845 A10 1.94283 -0.00001 0.00012 -0.00014 -0.00002 1.94281 A11 1.92524 -0.00001 -0.00006 -0.00002 -0.00009 1.92515 A12 1.90278 0.00002 0.00004 0.00020 0.00024 1.90301 A13 1.88746 0.00002 -0.00008 0.00025 0.00017 1.88762 A14 1.90594 -0.00000 0.00002 -0.00013 -0.00011 1.90583 A15 2.15395 -0.00004 0.00000 -0.00009 -0.00007 2.15388 A16 1.97763 0.00011 -0.00029 0.00018 -0.00010 1.97753 A17 2.15160 -0.00007 0.00023 -0.00008 0.00016 2.15176 D1 2.07092 -0.00002 -0.02867 -0.00055 -0.02921 2.04171 D2 -0.07663 -0.00004 -0.02731 -0.00043 -0.02776 -0.10439 D3 -2.11566 -0.00004 -0.02867 -0.00089 -0.02955 -2.14521 D4 0.00328 0.00001 0.00001 0.00046 0.00049 0.00377 D5 -3.13506 0.00003 0.00266 -0.00018 0.00247 -3.13259 D6 0.97787 0.00001 -0.00104 -0.00038 -0.00141 0.97646 D7 3.07484 0.00001 -0.00094 -0.00030 -0.00124 3.07360 D8 -1.08968 -0.00001 -0.00087 -0.00058 -0.00145 -1.09114 D9 3.10420 -0.00004 -0.00104 -0.00047 -0.00152 3.10267 D10 -1.08201 -0.00004 -0.00094 -0.00040 -0.00136 -1.08337 D11 1.03665 -0.00006 -0.00088 -0.00068 -0.00157 1.03508 D12 -1.12630 0.00004 -0.00013 0.00007 -0.00004 -1.12634 D13 0.97068 0.00004 -0.00003 0.00015 0.00013 0.97081 D14 3.08934 0.00003 0.00004 -0.00013 -0.00008 3.08925 D15 -3.05749 -0.00000 0.01875 -0.00023 0.01851 -3.03898 D16 0.08736 0.00002 0.02137 -0.00087 0.02049 0.10785 D17 1.08256 0.00000 0.01775 0.00023 0.01798 1.10054 D18 -2.05578 0.00003 0.02037 -0.00041 0.01995 -2.03582 D19 -0.98986 -0.00004 0.01790 -0.00010 0.01781 -0.97205 D20 2.15499 -0.00002 0.02052 -0.00075 0.01979 2.17477 Item Value Threshold Converged? Maximum Force 0.000239 0.002500 YES RMS Force 0.000063 0.001667 YES Maximum Displacement 0.021125 0.010000 NO RMS Displacement 0.008852 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.595264 0.000000 3 O 2.675674 2.255976 0.000000 4 C 1.409753 2.398752 2.413415 0.000000 5 C 2.427886 2.964904 3.452243 1.535493 0.000000 6 C 2.391907 1.346455 1.214685 1.522760 2.523489 7 H 0.975193 3.579391 2.064225 1.925206 3.021798 8 H 4.265308 0.976172 2.297031 3.227248 3.827939 9 H 2.057421 2.612932 3.108942 1.100978 2.158792 10 H 2.645785 3.961915 4.342931 2.152817 1.093631 11 H 3.375239 2.715928 3.891966 2.185514 1.094210 12 H 2.719647 3.324195 3.411448 2.173473 1.095123 6 7 8 9 10 6 C 0.000000 7 H 2.244076 0.000000 8 H 1.876426 4.052028 0.000000 9 H 2.124863 2.684784 3.501873 0.000000 10 H 3.459816 3.449317 4.864607 2.501854 0.000000 11 H 2.805227 3.917350 3.590128 2.482326 1.781539 12 H 2.768434 3.064478 4.011850 3.071530 1.772453 11 12 11 H 0.000000 12 H 1.784542 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.366467 -1.155089 -0.233851 2 8 0 -1.529442 0.974932 -0.285330 3 8 0 -1.219491 -1.134187 0.452893 4 6 0 0.688260 0.068731 -0.406203 5 6 0 1.341229 1.180985 0.427021 6 6 0 -0.776604 -0.112201 -0.031725 7 1 0 0.725579 -1.766592 0.173982 8 1 0 -2.438764 0.758111 -0.004199 9 1 0 0.717002 0.357294 -1.468304 10 1 0 2.398291 1.249941 0.155185 11 1 0 0.862130 2.147735 0.244940 12 1 0 1.278176 0.943172 1.494149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1126048 3.2602332 2.2400584 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4464307160 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) 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) = -343.605332150 A.U. after 10 cycles Convg = 0.9313D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000146699 RMS 0.000049158 Step number 16 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 6.87D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00036 0.00244 0.00896 0.03905 0.04690 Eigenvalues --- 0.05448 0.05506 0.05700 0.05796 0.08156 Eigenvalues --- 0.15835 0.16000 0.16350 0.16469 0.17142 Eigenvalues --- 0.17571 0.20232 0.24315 0.27639 0.29266 Eigenvalues --- 0.34217 0.34439 0.34582 0.34644 0.34977 Eigenvalues --- 0.41972 0.44256 0.51426 0.69569 1.05633 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.318 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.55983 -0.66426 0.17283 -0.02037 0.03027 DIIS coeff's: -0.08951 0.04119 -0.01504 -0.03363 0.03491 DIIS coeff's: -0.01623 Cosine: 0.732 > 0.500 Length: 1.105 GDIIS step was calculated using 11 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00484044 RMS(Int)= 0.00004872 Iteration 2 RMS(Cart)= 0.00004890 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66405 0.00015 0.00029 0.00009 0.00038 2.66442 R2 1.84285 -0.00004 -0.00000 -0.00000 -0.00000 1.84284 R3 2.54443 0.00000 0.00007 -0.00004 0.00003 2.54446 R4 1.84470 0.00003 0.00003 0.00002 0.00006 1.84475 R5 2.29542 -0.00008 -0.00010 0.00004 -0.00005 2.29537 R6 2.90166 0.00002 0.00042 0.00003 0.00046 2.90212 R7 2.87760 -0.00001 -0.00007 0.00003 -0.00004 2.87756 R8 2.08055 -0.00010 -0.00064 -0.00001 -0.00065 2.07989 R9 2.06666 -0.00001 -0.00002 -0.00001 -0.00003 2.06664 R10 2.06776 0.00003 0.00010 0.00003 0.00012 2.06788 R11 2.06948 -0.00000 0.00006 -0.00000 0.00005 2.06954 A1 1.85388 -0.00001 -0.00046 -0.00005 -0.00051 1.85337 A2 1.86216 -0.00000 -0.00003 0.00008 0.00005 1.86220 A3 1.93682 0.00005 0.00142 -0.00008 0.00134 1.93816 A4 1.90665 -0.00009 -0.00049 0.00001 -0.00048 1.90618 A5 1.91018 -0.00003 -0.00167 -0.00021 -0.00188 1.90830 A6 1.94089 0.00001 -0.00150 0.00014 -0.00136 1.93953 A7 1.89919 0.00001 0.00049 0.00004 0.00053 1.89972 A8 1.86867 0.00005 0.00175 0.00010 0.00184 1.87051 A9 1.89845 -0.00002 -0.00008 0.00005 -0.00003 1.89842 A10 1.94281 0.00002 0.00013 0.00002 0.00016 1.94297 A11 1.92515 0.00001 0.00004 0.00000 0.00004 1.92519 A12 1.90301 -0.00000 0.00004 0.00001 0.00005 1.90306 A13 1.88762 0.00002 0.00010 0.00006 0.00017 1.88779 A14 1.90583 -0.00003 -0.00024 -0.00015 -0.00038 1.90545 A15 2.15388 0.00001 0.00018 -0.00012 0.00005 2.15393 A16 1.97753 0.00010 0.00026 0.00006 0.00031 1.97784 A17 2.15176 -0.00011 -0.00042 0.00006 -0.00037 2.15139 D1 2.04171 -0.00005 -0.02150 0.00006 -0.02143 2.02028 D2 -0.10439 -0.00003 -0.02022 -0.00006 -0.02028 -0.12467 D3 -2.14521 -0.00002 -0.02107 -0.00007 -0.02115 -2.16636 D4 0.00377 -0.00001 0.00048 -0.00001 0.00047 0.00423 D5 -3.13259 0.00008 0.00368 -0.00021 0.00347 -3.12912 D6 0.97646 0.00003 -0.00001 0.00040 0.00039 0.97684 D7 3.07360 0.00003 0.00007 0.00045 0.00053 3.07413 D8 -1.09114 0.00002 -0.00011 0.00028 0.00018 -1.09096 D9 3.10267 -0.00004 -0.00067 0.00044 -0.00023 3.10244 D10 -1.08337 -0.00004 -0.00058 0.00050 -0.00009 -1.08346 D11 1.03508 -0.00005 -0.00077 0.00033 -0.00044 1.03463 D12 -1.12634 0.00003 0.00086 0.00068 0.00154 -1.12480 D13 0.97081 0.00003 0.00094 0.00073 0.00168 0.97249 D14 3.08925 0.00002 0.00076 0.00056 0.00133 3.09058 D15 -3.03898 -0.00004 0.00770 0.00000 0.00770 -3.03128 D16 0.10785 0.00004 0.01090 -0.00020 0.01070 0.11855 D17 1.10054 -0.00006 0.00723 0.00001 0.00724 1.10778 D18 -2.03582 0.00002 0.01043 -0.00019 0.01024 -2.02558 D19 -0.97205 -0.00010 0.00643 -0.00018 0.00625 -0.96580 D20 2.17477 -0.00002 0.00963 -0.00038 0.00925 2.18402 Item Value Threshold Converged? Maximum Force 0.000147 0.002500 YES RMS Force 0.000049 0.001667 YES Maximum Displacement 0.012071 0.010000 NO RMS Displacement 0.004844 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.594934 0.000000 3 O 2.675335 2.255995 0.000000 4 C 1.409953 2.398989 2.413134 0.000000 5 C 2.429368 2.967702 3.447204 1.535734 0.000000 6 C 2.391647 1.346471 1.214657 1.522739 2.522492 7 H 0.975191 3.579941 2.064621 1.925027 3.014296 8 H 4.264980 0.976202 2.297131 3.227435 3.828322 9 H 2.055991 2.612208 3.112324 1.100632 2.159137 10 H 2.647666 3.963943 4.338999 2.152998 1.093616 11 H 3.376548 2.719015 3.887115 2.185890 1.094275 12 H 2.721319 3.328364 3.403050 2.173738 1.095152 6 7 8 9 10 6 C 0.000000 7 H 2.244541 0.000000 8 H 1.876494 4.052695 0.000000 9 H 2.125978 2.689662 3.502837 0.000000 10 H 3.459104 3.442849 4.864878 2.501709 0.000000 11 H 2.804169 3.911523 3.590358 2.483617 1.781611 12 H 2.767001 3.051808 4.012427 3.071755 1.772572 11 12 11 H 0.000000 12 H 1.784374 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.367766 -1.152833 -0.239904 2 8 0 -1.532892 0.970200 -0.289583 3 8 0 -1.214747 -1.134257 0.458452 4 6 0 0.688160 0.071160 -0.407071 5 6 0 1.338247 1.181920 0.430831 6 6 0 -0.776155 -0.113375 -0.032289 7 1 0 0.733204 -1.760618 0.183093 8 1 0 -2.440851 0.752226 -0.004861 9 1 0 0.717823 0.362564 -1.468011 10 1 0 2.395240 1.254394 0.159704 11 1 0 0.856927 2.148333 0.252463 12 1 0 1.275133 0.939999 1.497062 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1117205 3.2569585 2.2429008 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4470614632 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) SCF Done: E(RB+HF-LYP) = -343.605333877 A.U. after 9 cycles Convg = 0.6159D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000072909 RMS 0.000022028 Step number 17 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 4.25D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00037 0.00244 0.00913 0.03915 0.04652 Eigenvalues --- 0.05420 0.05469 0.05706 0.05794 0.08127 Eigenvalues --- 0.15833 0.15967 0.16351 0.16448 0.17243 Eigenvalues --- 0.17642 0.20178 0.24154 0.27706 0.29299 Eigenvalues --- 0.34209 0.34515 0.34585 0.34641 0.35235 Eigenvalues --- 0.42387 0.44277 0.51437 0.69580 1.05583 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.13620 0.04167 -0.11829 -0.06308 0.01615 DIIS coeff's: 0.03200 -0.04284 0.01536 -0.00939 -0.01131 DIIS coeff's: -0.00075 0.01753 -0.01313 -0.00056 0.00042 Cosine: 0.536 > 0.500 Length: 2.052 GDIIS step was calculated using 15 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00302387 RMS(Int)= 0.00002034 Iteration 2 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000751 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66442 0.00007 0.00024 0.00000 0.00024 2.66466 R2 1.84284 -0.00003 -0.00001 -0.00003 -0.00004 1.84281 R3 2.54446 -0.00002 -0.00010 -0.00001 -0.00011 2.54435 R4 1.84475 0.00001 0.00004 -0.00001 0.00003 1.84478 R5 2.29537 -0.00004 -0.00003 -0.00000 -0.00003 2.29534 R6 2.90212 -0.00001 0.00031 -0.00007 0.00024 2.90235 R7 2.87756 0.00001 -0.00000 0.00002 0.00002 2.87758 R8 2.07989 -0.00004 -0.00040 0.00000 -0.00040 2.07949 R9 2.06664 -0.00000 -0.00000 -0.00001 -0.00002 2.06662 R10 2.06788 0.00001 0.00006 0.00001 0.00007 2.06795 R11 2.06954 0.00000 0.00002 0.00001 0.00004 2.06957 A1 1.85337 0.00003 -0.00020 0.00007 -0.00013 1.85324 A2 1.86220 -0.00001 -0.00003 -0.00001 -0.00004 1.86217 A3 1.93816 0.00002 0.00082 -0.00002 0.00080 1.93896 A4 1.90618 -0.00002 -0.00023 -0.00001 -0.00024 1.90594 A5 1.90830 -0.00002 -0.00108 -0.00010 -0.00118 1.90712 A6 1.93953 -0.00001 -0.00094 0.00004 -0.00090 1.93863 A7 1.89972 0.00001 0.00025 0.00005 0.00030 1.90002 A8 1.87051 0.00002 0.00118 0.00005 0.00122 1.87173 A9 1.89842 -0.00001 -0.00006 0.00003 -0.00002 1.89840 A10 1.94297 0.00001 0.00009 -0.00001 0.00008 1.94304 A11 1.92519 0.00000 -0.00000 0.00001 0.00001 1.92521 A12 1.90306 -0.00000 0.00004 -0.00001 0.00003 1.90309 A13 1.88779 0.00001 0.00009 0.00003 0.00012 1.88791 A14 1.90545 -0.00001 -0.00016 -0.00005 -0.00021 1.90523 A15 2.15393 0.00000 0.00005 0.00002 0.00004 2.15397 A16 1.97784 0.00003 0.00024 -0.00005 0.00016 1.97800 A17 2.15139 -0.00003 -0.00022 0.00002 -0.00022 2.15117 D1 2.02028 -0.00002 -0.01342 0.00001 -0.01341 2.00687 D2 -0.12467 -0.00001 -0.01262 -0.00002 -0.01264 -0.13731 D3 -2.16636 -0.00001 -0.01329 -0.00001 -0.01330 -2.17966 D4 0.00423 -0.00001 0.00032 -0.00008 0.00023 0.00446 D5 -3.12912 0.00004 0.00237 -0.00008 0.00229 -3.12682 D6 0.97684 0.00001 -0.00017 0.00017 0.00000 0.97685 D7 3.07413 0.00001 -0.00011 0.00017 0.00007 3.07420 D8 -1.09096 0.00000 -0.00025 0.00011 -0.00014 -1.09110 D9 3.10244 -0.00001 -0.00053 0.00017 -0.00037 3.10207 D10 -1.08346 -0.00001 -0.00047 0.00017 -0.00030 -1.08376 D11 1.03463 -0.00002 -0.00061 0.00010 -0.00051 1.03413 D12 -1.12480 0.00001 0.00050 0.00028 0.00078 -1.12402 D13 0.97249 0.00001 0.00057 0.00028 0.00084 0.97333 D14 3.09058 0.00001 0.00043 0.00021 0.00064 3.09122 D15 -3.03128 -0.00003 0.00464 0.00005 0.00470 -3.02658 D16 0.11855 0.00002 0.00670 0.00006 0.00676 0.12531 D17 1.10778 -0.00003 0.00439 0.00006 0.00445 1.11223 D18 -2.02558 0.00001 0.00645 0.00007 0.00651 -2.01907 D19 -0.96580 -0.00005 0.00389 -0.00004 0.00386 -0.96195 D20 2.18402 -0.00000 0.00596 -0.00004 0.00592 2.18994 Item Value Threshold Converged? Maximum Force 0.000073 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.008044 0.010000 YES RMS Displacement 0.003026 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.41 -DE/DX = 0.0001 ! ! R2 R(1,7) 0.9752 -DE/DX = 0.0 ! ! R3 R(2,6) 1.3465 -DE/DX = 0.0 ! ! R4 R(2,8) 0.9762 -DE/DX = 0.0 ! ! R5 R(3,6) 1.2147 -DE/DX = 0.0 ! ! R6 R(4,5) 1.5357 -DE/DX = 0.0 ! ! R7 R(4,6) 1.5227 -DE/DX = 0.0 ! ! R8 R(4,9) 1.1006 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0936 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0943 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0952 -DE/DX = 0.0 ! ! A1 A(4,1,7) 106.1904 -DE/DX = 0.0 ! ! A2 A(6,2,8) 106.6965 -DE/DX = 0.0 ! ! A3 A(1,4,5) 111.0486 -DE/DX = 0.0 ! ! A4 A(1,4,6) 109.2159 -DE/DX = 0.0 ! ! A5 A(1,4,9) 109.3378 -DE/DX = 0.0 ! ! A6 A(5,4,6) 111.1267 -DE/DX = 0.0 ! ! A7 A(5,4,9) 108.8459 -DE/DX = 0.0 ! ! A8 A(6,4,9) 107.1725 -DE/DX = 0.0 ! ! A9 A(4,5,10) 108.7717 -DE/DX = 0.0 ! ! A10 A(4,5,11) 111.3238 -DE/DX = 0.0 ! ! A11 A(4,5,12) 110.3055 -DE/DX = 0.0 ! ! A12 A(10,5,11) 109.0374 -DE/DX = 0.0 ! ! A13 A(10,5,12) 108.1623 -DE/DX = 0.0 ! ! A14 A(11,5,12) 109.174 -DE/DX = 0.0 ! ! A15 A(2,6,3) 123.4108 -DE/DX = 0.0 ! ! A16 A(2,6,4) 113.3218 -DE/DX = 0.0 ! ! A17 A(3,6,4) 123.2655 -DE/DX = 0.0 ! ! D1 D(7,1,4,5) 115.7533 -DE/DX = 0.0 ! ! D2 D(7,1,4,6) -7.143 -DE/DX = 0.0 ! ! D3 D(7,1,4,9) -124.1232 -DE/DX = 0.0 ! ! D4 D(8,2,6,3) 0.2425 -DE/DX = 0.0 ! ! D5 D(8,2,6,4) -179.2851 -DE/DX = 0.0 ! ! D6 D(1,4,5,10) 55.969 -DE/DX = 0.0 ! ! D7 D(1,4,5,11) 176.1348 -DE/DX = 0.0 ! ! D8 D(1,4,5,12) -62.5075 -DE/DX = 0.0 ! ! D9 D(6,4,5,10) 177.7567 -DE/DX = 0.0 ! ! D10 D(6,4,5,11) -62.0775 -DE/DX = 0.0 ! ! D11 D(6,4,5,12) 59.2802 -DE/DX = 0.0 ! ! D12 D(9,4,5,10) -64.4462 -DE/DX = 0.0 ! ! D13 D(9,4,5,11) 55.7196 -DE/DX = 0.0 ! ! D14 D(9,4,5,12) 177.0773 -DE/DX = 0.0 ! ! D15 D(1,4,6,2) -173.6793 -DE/DX = 0.0 ! ! D16 D(1,4,6,3) 6.7923 -DE/DX = 0.0 ! ! D17 D(5,4,6,2) 63.471 -DE/DX = 0.0 ! ! D18 D(5,4,6,3) -116.0574 -DE/DX = 0.0 ! ! D19 D(9,4,6,2) -55.3364 -DE/DX = 0.0 ! ! D20 D(9,4,6,3) 125.1352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.594934 0.000000 3 O 2.675335 2.255995 0.000000 4 C 1.409953 2.398989 2.413134 0.000000 5 C 2.429368 2.967702 3.447204 1.535734 0.000000 6 C 2.391647 1.346471 1.214657 1.522739 2.522492 7 H 0.975191 3.579941 2.064621 1.925027 3.014296 8 H 4.264980 0.976202 2.297131 3.227435 3.828322 9 H 2.055991 2.612208 3.112324 1.100632 2.159137 10 H 2.647666 3.963943 4.338999 2.152998 1.093616 11 H 3.376548 2.719015 3.887115 2.185890 1.094275 12 H 2.721319 3.328364 3.403050 2.173738 1.095152 6 7 8 9 10 6 C 0.000000 7 H 2.244541 0.000000 8 H 1.876494 4.052695 0.000000 9 H 2.125978 2.689662 3.502837 0.000000 10 H 3.459104 3.442849 4.864878 2.501709 0.000000 11 H 2.804169 3.911523 3.590358 2.483617 1.781611 12 H 2.767001 3.051808 4.012427 3.071755 1.772572 11 12 11 H 0.000000 12 H 1.784374 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.367766 -1.152833 -0.239904 2 8 0 -1.532892 0.970200 -0.289583 3 8 0 -1.214747 -1.134257 0.458452 4 6 0 0.688160 0.071160 -0.407071 5 6 0 1.338247 1.181920 0.430831 6 6 0 -0.776155 -0.113375 -0.032289 7 1 0 0.733204 -1.760618 0.183093 8 1 0 -2.440851 0.752226 -0.004861 9 1 0 0.717823 0.362564 -1.468011 10 1 0 2.395240 1.254394 0.159704 11 1 0 0.856927 2.148333 0.252463 12 1 0 1.275133 0.939999 1.497062 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1117205 3.2569585 2.2429008 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21675 -19.16160 -19.14168 -10.33548 -10.25637 Alpha occ. eigenvalues -- -10.18691 -1.12652 -1.04263 -1.01481 -0.77415 Alpha occ. eigenvalues -- -0.67751 -0.60389 -0.54053 -0.50731 -0.48483 Alpha occ. eigenvalues -- -0.45625 -0.42960 -0.40928 -0.39742 -0.37911 Alpha occ. eigenvalues -- -0.34523 -0.33764 -0.29730 -0.27061 Alpha virt. eigenvalues -- -0.00678 0.05877 0.10464 0.12959 0.13990 Alpha virt. eigenvalues -- 0.16685 0.17089 0.21526 0.22335 0.24400 Alpha virt. eigenvalues -- 0.30918 0.38294 0.50220 0.52571 0.55078 Alpha virt. eigenvalues -- 0.57355 0.59452 0.64184 0.65962 0.70001 Alpha virt. eigenvalues -- 0.73094 0.76000 0.77807 0.80731 0.84845 Alpha virt. eigenvalues -- 0.87324 0.88825 0.90745 0.91825 0.95165 Alpha virt. eigenvalues -- 0.95695 0.99551 1.01325 1.05956 1.06749 Alpha virt. eigenvalues -- 1.11416 1.22202 1.24115 1.33869 1.34166 Alpha virt. eigenvalues -- 1.39887 1.51426 1.52714 1.61899 1.65327 Alpha virt. eigenvalues -- 1.71894 1.72769 1.77634 1.79097 1.79739 Alpha virt. eigenvalues -- 1.82768 1.86910 1.93584 1.94755 2.02102 Alpha virt. eigenvalues -- 2.05216 2.10233 2.17142 2.20138 2.27883 Alpha virt. eigenvalues -- 2.33578 2.37375 2.46988 2.49119 2.50602 Alpha virt. eigenvalues -- 2.59462 2.65925 2.73059 2.77957 2.89442 Alpha virt. eigenvalues -- 2.98655 3.09541 3.74228 3.90854 4.07341 Alpha virt. eigenvalues -- 4.23944 4.29822 4.57202 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.633799 2 O -0.556968 3 O -0.473872 4 C 0.094110 5 C -0.451213 6 C 0.549660 7 H 0.410532 8 H 0.417612 9 H 0.158542 10 H 0.171602 11 H 0.158206 12 H 0.155588 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.223267 2 O -0.139356 3 O -0.473872 4 C 0.252652 5 C 0.034183 6 C 0.549660 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 560.8906 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5117 Y= 1.7893 Z= 0.0505 Tot= 2.3429 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H6O3\MILO\23-Dec-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\R_Lactate_3555\\0,1\O,-1.6384955776,-0 .6385859605,0.4060806236\O,1.3489499214,0.9541425515,-0.8030252882\O,- 0.0923486916,1.5002807194,0.8443683656\C,-0.4489831461,-0.5674124569,- 0.3475515147\C,0.4534813138,-1.7784794387,-0.0694250663\C,0.2691179892 ,0.7369344471,-0.0285776962\H,-1.6193015949,0.1213963235,1.0168633815\ H,1.737449356,1.8009170186,-0.5114588302\H,-0.6973695583,-0.5478658245 ,-1.4196113498\H,-0.1116512328,-2.6924912762,-0.2724137474\H,1.3463302 088,-1.7629898479,-0.7018950011\H,0.758000662,-1.7919201861,0.98245160 21\\Version=IA64L-G03RevC.02\State=1-A\HF=-343.6053339\RMSD=6.159e-09\ RMSF=3.975e-05\Dipole=0.8313169,0.2002836,-0.3442021\PG=C01 [X(C3H6O3) ]\\@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 2 minutes 31.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 12:25:04 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15341.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 17344. 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 23-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 ------------------------------------------------- -------------- R_Lactate_3555 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-1.6384955776,-0.6385859605,0.4060806236 O,0,1.3489499214,0.9541425515,-0.8030252882 O,0,-0.0923486916,1.5002807194,0.8443683656 C,0,-0.4489831461,-0.5674124569,-0.3475515147 C,0,0.4534813138,-1.7784794387,-0.0694250663 C,0,0.2691179892,0.7369344471,-0.0285776962 H,0,-1.6193015949,0.1213963235,1.0168633815 H,0,1.737449356,1.8009170186,-0.5114588302 H,0,-0.6973695583,-0.5478658245,-1.4196113498 H,0,-0.1116512328,-2.6924912762,-0.2724137474 H,0,1.3463302088,-1.7629898479,-0.7018950011 H,0,0.758000662,-1.7919201861,0.9824516021 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.594934 0.000000 3 O 2.675335 2.255995 0.000000 4 C 1.409953 2.398989 2.413134 0.000000 5 C 2.429368 2.967702 3.447204 1.535734 0.000000 6 C 2.391647 1.346471 1.214657 1.522739 2.522492 7 H 0.975191 3.579941 2.064621 1.925027 3.014296 8 H 4.264980 0.976202 2.297131 3.227435 3.828322 9 H 2.055991 2.612208 3.112324 1.100632 2.159137 10 H 2.647666 3.963943 4.338999 2.152998 1.093616 11 H 3.376548 2.719015 3.887115 2.185890 1.094275 12 H 2.721319 3.328364 3.403050 2.173738 1.095152 6 7 8 9 10 6 C 0.000000 7 H 2.244541 0.000000 8 H 1.876494 4.052695 0.000000 9 H 2.125978 2.689662 3.502837 0.000000 10 H 3.459104 3.442849 4.864878 2.501709 0.000000 11 H 2.804169 3.911523 3.590358 2.483617 1.781611 12 H 2.767001 3.051808 4.012427 3.071755 1.772572 11 12 11 H 0.000000 12 H 1.784374 0.000000 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.367766 -1.152833 -0.239904 2 8 0 -1.532892 0.970200 -0.289583 3 8 0 -1.214747 -1.134257 0.458452 4 6 0 0.688160 0.071160 -0.407071 5 6 0 1.338247 1.181920 0.430831 6 6 0 -0.776155 -0.113375 -0.032289 7 1 0 0.733204 -1.760618 0.183093 8 1 0 -2.440851 0.752226 -0.004861 9 1 0 0.717823 0.362564 -1.468011 10 1 0 2.395240 1.254394 0.159704 11 1 0 0.856927 2.148333 0.252463 12 1 0 1.275133 0.939999 1.497062 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1117205 3.2569585 2.2429008 84 basis functions, 126 primitive gaussians, 84 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4470614632 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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) 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) SCF Done: E(RPBE+HF-PBE) = -341.371676560 A.U. after 11 cycles Convg = 0.8630D-08 -V/T = 2.0077 S**2 = 0.0000 NROrb= 84 NOA= 24 NOB= 24 NVA= 60 NVB= 60 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 O Isotropic = 322.4138 Anisotropy = 75.1333 XX= 338.1731 YX= 29.6948 ZX= -30.4481 XY= 19.6341 YY= 338.4825 ZY= -14.0584 XZ= -17.8308 YZ= -16.3259 ZZ= 290.5859 Eigenvalues: 280.0499 314.6889 372.5027 2 O Isotropic = 171.1331 Anisotropy = 148.4273 XX= 124.5246 YX= -45.7662 ZX= 39.7626 XY= -164.4983 YY= 191.4756 ZY= 44.4777 XZ= 79.0782 YZ= 18.5874 ZZ= 197.3992 Eigenvalues: 22.2976 221.0171 270.0847 3 O Isotropic = -36.3811 Anisotropy = 558.6849 XX= -152.9949 YX= 44.9983 ZX= 91.3378 XY= 55.9556 YY= -203.6089 ZY= 191.8450 XZ= 75.0941 YZ= 189.9499 ZZ= 247.4604 Eigenvalues: -276.8004 -168.4185 336.0755 4 C Isotropic = 146.9776 Anisotropy = 42.7722 XX= 149.9532 YX= -23.8436 ZX= 10.0954 XY= -20.8094 YY= 155.8841 ZY= 4.8443 XZ= 8.8018 YZ= 8.0242 ZZ= 135.0955 Eigenvalues: 121.1439 144.2965 175.4924 5 C Isotropic = 185.0985 Anisotropy = 29.4645 XX= 182.0962 YX= 5.5759 ZX= 11.2698 XY= 0.3509 YY= 195.5889 ZY= 10.7518 XZ= 12.1267 YZ= 13.3771 ZZ= 177.6104 Eigenvalues: 165.8238 184.7302 204.7415 6 C Isotropic = 44.2094 Anisotropy = 95.2056 XX= -9.6990 YX= 47.7174 ZX= 7.4486 XY= 64.2440 YY= 43.2249 ZY= 13.1409 XZ= 0.1040 YZ= 18.9935 ZZ= 99.1021 Eigenvalues: -45.3621 70.3104 107.6798 7 H Isotropic = 30.2226 Anisotropy = 18.3586 XX= 32.0612 YX= 5.2212 ZX= -5.0067 XY= 5.2599 YY= 35.0865 ZY= -6.2538 XZ= -5.4868 YZ= -6.0255 ZZ= 23.5201 Eigenvalues: 20.0630 28.1432 42.4617 8 H Isotropic = 26.4359 Anisotropy = 13.2140 XX= 34.6303 YX= -1.0589 ZX= -1.4423 XY= -4.1354 YY= 20.9379 ZY= 2.1760 XZ= -0.4797 YZ= 1.2619 ZZ= 23.7394 Eigenvalues: 19.8531 24.2094 35.2452 9 H Isotropic = 27.7319 Anisotropy = 7.8731 XX= 24.2407 YX= -1.2525 ZX= 1.8295 XY= -1.0683 YY= 26.4549 ZY= -1.7917 XZ= -0.5877 YZ= -1.3783 ZZ= 32.5002 Eigenvalues: 23.7436 26.4714 32.9806 10 H Isotropic = 30.2007 Anisotropy = 10.3235 XX= 36.0032 YX= 2.8263 ZX= -1.6863 XY= 3.1833 YY= 28.3497 ZY= 0.5421 XZ= -0.0280 YZ= 0.3431 ZZ= 26.2491 Eigenvalues: 25.8708 27.6482 37.0830 11 H Isotropic = 30.5103 Anisotropy = 9.6986 XX= 28.8991 YX= -1.3247 ZX= 0.9990 XY= -1.6150 YY= 36.7085 ZY= -0.4453 XZ= 1.2031 YZ= 0.8032 ZZ= 25.9232 Eigenvalues: 25.5230 29.0317 36.9760 12 H Isotropic = 30.6390 Anisotropy = 8.8416 XX= 27.9360 YX= 0.5794 ZX= 1.3732 XY= 1.6016 YY= 27.9490 ZY= 1.4152 XZ= 1.9936 YZ= 0.5672 ZZ= 36.0319 Eigenvalues: 26.8197 28.5638 36.5334 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18258 -19.13337 -19.09998 -10.32440 -10.24330 Alpha occ. eigenvalues -- -10.17385 -1.16823 -1.08081 -1.04532 -0.79839 Alpha occ. eigenvalues -- -0.69665 -0.61790 -0.55819 -0.51444 -0.49690 Alpha occ. eigenvalues -- -0.46766 -0.43416 -0.41688 -0.40349 -0.38292 Alpha occ. eigenvalues -- -0.33983 -0.33757 -0.30275 -0.26571 Alpha virt. eigenvalues -- 0.00637 0.10064 0.14085 0.16711 0.17542 Alpha virt. eigenvalues -- 0.19969 0.20577 0.25018 0.25334 0.27821 Alpha virt. eigenvalues -- 0.34638 0.45504 0.66463 0.71639 0.72862 Alpha virt. eigenvalues -- 0.76364 0.77204 0.81027 0.83487 0.91951 Alpha virt. eigenvalues -- 0.92416 0.97665 0.99279 1.03734 1.08360 Alpha virt. eigenvalues -- 1.08759 1.11976 1.33789 1.43502 1.52921 Alpha virt. eigenvalues -- 1.54269 1.57444 1.61786 1.63134 1.65637 Alpha virt. eigenvalues -- 1.67178 1.75924 1.87065 1.98028 2.02735 Alpha virt. eigenvalues -- 2.04592 2.05009 2.05980 2.13653 2.22269 Alpha virt. eigenvalues -- 2.26553 2.29224 2.35110 2.39675 2.45644 Alpha virt. eigenvalues -- 2.55591 2.64494 2.69980 2.71606 2.76235 Alpha virt. eigenvalues -- 2.83214 3.03168 3.14885 3.27823 3.46913 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.488789 2 O -0.468292 3 O -0.500884 4 C -0.016829 5 C -0.395307 6 C 0.634702 7 H 0.263125 8 H 0.290212 9 H 0.195543 10 H 0.176018 11 H 0.153744 12 H 0.156757 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.225664 2 O -0.178081 3 O -0.500884 4 C 0.178714 5 C 0.091212 6 C 0.634702 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 560.8313 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6975 Y= 1.6815 Z= 0.1471 Tot= 2.3939 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H6O3\MILO\23-Dec-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\R_Lactate_3555\\0,1\O,0 ,-1.6384955776,-0.6385859605,0.4060806236\O,0,1.3489499214,0.954142551 5,-0.8030252882\O,0,-0.0923486916,1.5002807194,0.8443683656\C,0,-0.448 9831461,-0.5674124569,-0.3475515147\C,0,0.4534813138,-1.7784794387,-0. 0694250663\C,0,0.2691179892,0.7369344471,-0.0285776962\H,0,-1.61930159 49,0.1213963235,1.0168633815\H,0,1.737449356,1.8009170186,-0.511458830 2\H,0,-0.6973695583,-0.5478658245,-1.4196113498\H,0,-0.1116512328,-2.6 924912762,-0.2724137474\H,0,1.3463302088,-1.7629898479,-0.7018950011\H ,0,0.758000662,-1.7919201861,0.9824516021\\Version=IA64L-G03RevC.02\St ate=1-A\HF=-341.3716766\RMSD=8.630e-09\Dipole=0.8500899,0.2771724,-0.2 959593\PG=C01 [X(C3H6O3)]\\@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 10.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 12:25:16 2006.