Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-28545.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 28546. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------- dihydroxyacetone_3484 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.163 0.5418 -0.2289 O 1.6167 1.2113 0.9417 C -0.2833 0.4906 -0.2437 O -0.8953 1.5507 -0.2649 C -1.0507 -0.7363 -0.2289 O -1.8573 -0.7945 0.9417 H 1.5226 1.0737 -1.1129 H 1.618 -0.4505 -0.2358 H 2.595 1.1791 0.8902 H -1.6912 -0.7818 -1.1129 H -0.4189 -1.6265 -0.2358 H -2.3186 -1.6578 0.8902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4228 estimate D2E/DX2 ! ! R2 R(1,3) 1.4473 estimate D2E/DX2 ! ! R3 R(1,7) 1.0926 estimate D2E/DX2 ! ! R4 R(1,8) 1.0917 estimate D2E/DX2 ! ! R5 R(2,9) 0.9802 estimate D2E/DX2 ! ! R6 R(3,4) 1.2243 estimate D2E/DX2 ! ! R7 R(3,5) 1.4472 estimate D2E/DX2 ! ! R8 R(5,6) 1.4228 estimate D2E/DX2 ! ! R9 R(5,10) 1.0926 estimate D2E/DX2 ! ! R10 R(5,11) 1.0916 estimate D2E/DX2 ! ! R11 R(6,12) 0.9802 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.1037 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.3691 estimate D2E/DX2 ! ! A3 A(2,1,8) 107.4584 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.7466 estimate D2E/DX2 ! ! A5 A(3,1,8) 112.5997 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.4714 estimate D2E/DX2 ! ! A7 A(1,2,9) 105.045 estimate D2E/DX2 ! ! A8 A(1,3,4) 117.9759 estimate D2E/DX2 ! ! A9 A(1,3,5) 124.0413 estimate D2E/DX2 ! ! A10 A(4,3,5) 117.9822 estimate D2E/DX2 ! ! A11 A(3,5,6) 110.103 estimate D2E/DX2 ! ! A12 A(3,5,10) 109.7478 estimate D2E/DX2 ! ! A13 A(3,5,11) 112.6048 estimate D2E/DX2 ! ! A14 A(6,5,10) 109.3681 estimate D2E/DX2 ! ! A15 A(6,5,11) 107.4549 estimate D2E/DX2 ! ! A16 A(10,5,11) 107.4701 estimate D2E/DX2 ! ! A17 A(5,6,12) 105.0469 estimate D2E/DX2 ! ! D1 D(3,1,2,9) 178.2916 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -61.0418 estimate D2E/DX2 ! ! D3 D(8,1,2,9) 55.3285 estimate D2E/DX2 ! ! D4 D(2,1,3,4) 61.5537 estimate D2E/DX2 ! ! D5 D(2,1,3,5) -118.1555 estimate D2E/DX2 ! ! D6 D(7,1,3,4) -58.8856 estimate D2E/DX2 ! ! D7 D(7,1,3,5) 121.4052 estimate D2E/DX2 ! ! D8 D(8,1,3,4) -178.5515 estimate D2E/DX2 ! ! D9 D(8,1,3,5) 1.7393 estimate D2E/DX2 ! ! D10 D(1,3,5,6) 118.1539 estimate D2E/DX2 ! ! D11 D(1,3,5,10) -121.4077 estimate D2E/DX2 ! ! D12 D(1,3,5,11) -1.7393 estimate D2E/DX2 ! ! D13 D(4,3,5,6) -61.5554 estimate D2E/DX2 ! ! D14 D(4,3,5,10) 58.8831 estimate D2E/DX2 ! ! D15 D(4,3,5,11) 178.5514 estimate D2E/DX2 ! ! D16 D(3,5,6,12) -178.2961 estimate D2E/DX2 ! ! D17 D(10,5,6,12) 61.0369 estimate D2E/DX2 ! ! D18 D(11,5,6,12) -55.3295 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 56 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422806 0.000000 3 C 1.447282 2.352569 0.000000 4 O 2.292548 2.807351 1.224257 0.000000 5 C 2.556170 3.504065 1.447206 2.292556 0.000000 6 O 3.504028 4.011472 2.352473 2.807364 1.422777 7 H 1.092559 2.061351 2.087292 2.606314 3.267940 8 H 1.091665 2.036685 2.121479 3.212838 2.683969 9 H 1.925918 0.980184 3.169286 3.695205 4.267584 10 H 3.268001 4.374475 2.087269 2.606361 1.092596 11 H 2.684023 3.685550 2.121453 3.212850 1.091639 12 H 4.267571 4.870418 3.169195 3.695201 1.925907 6 7 8 9 10 6 O 0.000000 7 H 4.374389 0.000000 8 H 3.685451 1.761134 0.000000 9 H 4.870393 2.274546 2.208620 0.000000 10 H 2.061342 3.710982 3.439458 5.121430 0.000000 11 H 2.036596 3.439449 2.352007 4.268824 1.761127 12 H 0.980172 5.121359 4.268755 5.673752 2.274515 11 12 11 H 0.000000 12 H 2.208555 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 6 0 -1.278080 -0.272147 0.556020 2 8 0 -2.005756 -0.439548 -0.655113 3 6 0 0.000042 0.351003 0.286368 4 8 0 -0.000020 1.472390 -0.204851 5 6 0 1.278090 -0.272131 0.556001 6 8 0 2.005716 -0.439564 -0.655124 7 1 0 -1.855454 0.351760 1.242362 8 1 0 -1.175954 -1.257100 1.015553 9 1 0 -2.836880 -0.888009 -0.392672 10 1 0 1.855529 0.351797 1.242328 11 1 0 1.176053 -1.257067 1.015527 12 1 0 2.836872 -0.887962 -0.392719 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5506487 2.2770899 2.0805771 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.6337744662 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) = -343.527183887 A.U. after 14 cycles Convg = 0.3157D-08 -V/T = 2.0077 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 -- -19.15438 -19.15438 -19.14302 -10.27189 -10.24147 Alpha occ. eigenvalues -- -10.24146 -1.05427 -1.02613 -1.01504 -0.76954 Alpha occ. eigenvalues -- -0.70396 -0.54981 -0.52648 -0.52462 -0.48749 Alpha occ. eigenvalues -- -0.47961 -0.42751 -0.41932 -0.36447 -0.35805 Alpha occ. eigenvalues -- -0.35241 -0.27876 -0.27265 -0.25227 Alpha virt. eigenvalues -- -0.05269 0.06577 0.07274 0.11432 0.13363 Alpha virt. eigenvalues -- 0.15650 0.18681 0.20929 0.21352 0.25114 Alpha virt. eigenvalues -- 0.31886 0.35030 0.49162 0.51270 0.58523 Alpha virt. eigenvalues -- 0.59380 0.61930 0.66421 0.69662 0.71084 Alpha virt. eigenvalues -- 0.73156 0.79087 0.80974 0.81368 0.81802 Alpha virt. eigenvalues -- 0.85088 0.88158 0.90152 0.90556 0.97414 Alpha virt. eigenvalues -- 0.97654 1.01275 1.02128 1.04449 1.11984 Alpha virt. eigenvalues -- 1.13333 1.15144 1.20602 1.29101 1.40116 Alpha virt. eigenvalues -- 1.40914 1.48865 1.55188 1.63769 1.65630 Alpha virt. eigenvalues -- 1.68255 1.71537 1.78165 1.78339 1.84942 Alpha virt. eigenvalues -- 1.89413 1.92245 1.94668 1.99452 2.04049 Alpha virt. eigenvalues -- 2.05023 2.17090 2.19930 2.22083 2.32488 Alpha virt. eigenvalues -- 2.35439 2.36560 2.43406 2.45962 2.51485 Alpha virt. eigenvalues -- 2.60135 2.63486 2.70851 2.85248 2.89794 Alpha virt. eigenvalues -- 2.97919 3.04169 3.68752 3.74121 4.03062 Alpha virt. eigenvalues -- 4.12634 4.35547 4.55019 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.091629 2 O -0.597143 3 C 0.443722 4 O -0.411322 5 C -0.091631 6 O -0.597145 7 H 0.154504 8 H 0.121119 9 H 0.396944 10 H 0.154498 11 H 0.121136 12 H 0.396947 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.183994 2 O -0.200199 3 C 0.443722 4 O -0.411322 5 C 0.184002 6 O -0.200197 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): = 620.7287 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -3.2250 Z= 3.7753 Tot= 4.9652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.050079558 RMS 0.011807035 Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01390 0.01390 0.01463 0.01464 0.01464 Eigenvalues --- 0.06613 0.06614 0.07615 0.07615 0.11674 Eigenvalues --- 0.11674 0.14022 0.14022 0.16000 0.16000 Eigenvalues --- 0.22025 0.22026 0.25000 0.25000 0.34514 Eigenvalues --- 0.34519 0.34621 0.34624 0.38603 0.38613 Eigenvalues --- 0.42040 0.42045 0.51349 0.51351 0.93522 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 30.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05174072 RMS(Int)= 0.00177770 Iteration 2 RMS(Cart)= 0.00215103 RMS(Int)= 0.00078422 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00078422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68871 0.00790 0.00000 0.01880 0.01880 2.70751 R2 2.73497 0.05003 0.00000 0.12960 0.12960 2.86457 R3 2.06464 0.00639 0.00000 0.01852 0.01852 2.08316 R4 2.06295 0.00710 0.00000 0.02052 0.02052 2.08346 R5 1.85228 -0.01017 0.00000 -0.01981 -0.01981 1.83247 R6 2.31351 -0.00142 0.00000 -0.00152 -0.00152 2.31199 R7 2.73482 0.05008 0.00000 0.12970 0.12970 2.86452 R8 2.68866 0.00793 0.00000 0.01886 0.01886 2.70752 R9 2.06471 0.00637 0.00000 0.01846 0.01846 2.08317 R10 2.06290 0.00712 0.00000 0.02056 0.02056 2.08346 R11 1.85226 -0.01016 0.00000 -0.01979 -0.01979 1.83247 A1 1.92167 -0.01011 0.00000 -0.04378 -0.04379 1.87789 A2 1.90885 0.00601 0.00000 0.03237 0.03055 1.93940 A3 1.87550 0.00940 0.00000 0.07751 0.07702 1.95252 A4 1.91544 -0.00285 0.00000 -0.04373 -0.04410 1.87134 A5 1.96524 -0.00144 0.00000 -0.01608 -0.01575 1.94948 A6 1.87573 -0.00028 0.00000 -0.00142 -0.00349 1.87224 A7 1.83338 0.00561 0.00000 0.03507 0.03507 1.86845 A8 2.05907 0.00636 0.00000 0.02545 0.02541 2.08448 A9 2.16493 -0.01269 0.00000 -0.05073 -0.05078 2.11415 A10 2.05918 0.00633 0.00000 0.02535 0.02531 2.08449 A11 1.92166 -0.01010 0.00000 -0.04376 -0.04376 1.87790 A12 1.91546 -0.00286 0.00000 -0.04375 -0.04413 1.87133 A13 1.96532 -0.00145 0.00000 -0.01619 -0.01586 1.94947 A14 1.90883 0.00601 0.00000 0.03239 0.03057 1.93941 A15 1.87544 0.00941 0.00000 0.07760 0.07710 1.95254 A16 1.87571 -0.00028 0.00000 -0.00141 -0.00349 1.87222 A17 1.83341 0.00561 0.00000 0.03506 0.03506 1.86848 D1 3.11178 0.00164 0.00000 0.04097 0.04090 -3.13051 D2 -1.06538 -0.00440 0.00000 -0.01992 -0.02149 -1.08687 D3 0.96567 0.00358 0.00000 0.03791 0.03956 1.00523 D4 1.07432 -0.00166 0.00000 -0.02910 -0.02858 1.04574 D5 -2.06220 -0.00191 0.00000 -0.04616 -0.04564 -2.10784 D6 -1.02775 -0.00090 0.00000 -0.01373 -0.01402 -1.04177 D7 2.11892 -0.00115 0.00000 -0.03079 -0.03108 2.08784 D8 -3.11631 0.00234 0.00000 0.02841 0.02817 -3.08814 D9 0.03036 0.00210 0.00000 0.01135 0.01111 0.04147 D10 2.06217 0.00191 0.00000 0.04616 0.04564 2.10782 D11 -2.11896 0.00115 0.00000 0.03083 0.03111 -2.08785 D12 -0.03036 -0.00210 0.00000 -0.01140 -0.01116 -0.04152 D13 -1.07434 0.00166 0.00000 0.02910 0.02859 -1.04576 D14 1.02770 0.00090 0.00000 0.01377 0.01406 1.04176 D15 3.11631 -0.00235 0.00000 -0.02845 -0.02822 3.08809 D16 -3.11185 -0.00164 0.00000 -0.04094 -0.04086 3.13047 D17 1.06530 0.00440 0.00000 0.01995 0.02153 1.08682 D18 -0.96568 -0.00358 0.00000 -0.03793 -0.03958 -1.00526 Item Value Threshold Converged? Maximum Force 0.050080 0.002500 NO RMS Force 0.011807 0.001667 NO Maximum Displacement 0.127746 0.010000 NO RMS Displacement 0.050970 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432755 0.000000 3 C 1.515864 2.379848 0.000000 4 O 2.370090 2.836367 1.223452 0.000000 5 C 2.640378 3.581822 1.515838 2.370073 0.000000 6 O 3.581830 4.081494 2.379843 2.836380 1.432759 7 H 1.102359 2.099082 2.121888 2.661159 3.322402 8 H 1.102521 2.108373 2.179250 3.276998 2.721334 9 H 1.951422 0.969701 3.218464 3.727795 4.365186 10 H 3.322409 4.426150 2.121868 2.661140 1.102365 11 H 2.721307 3.743501 2.179214 3.276971 1.102519 12 H 4.365205 4.950654 3.218460 3.727797 1.951439 6 7 8 9 10 6 O 0.000000 7 H 4.426157 0.000000 8 H 3.743506 1.775511 0.000000 9 H 4.950637 2.345263 2.327546 0.000000 10 H 2.099096 3.720368 3.445942 5.194562 0.000000 11 H 2.108388 3.445894 2.344375 4.353740 1.775497 12 H 0.969700 5.194574 4.353766 5.774496 2.345274 11 12 11 H 0.000000 12 H 2.327594 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 6 0 -1.320192 -0.349788 0.549970 2 8 0 -2.040746 -0.378601 -0.688077 3 6 0 0.000007 0.350363 0.295597 4 8 0 0.000000 1.504572 -0.110159 5 6 0 1.320185 -0.349771 0.549969 6 8 0 2.040748 -0.378621 -0.688077 7 1 0 -1.860187 0.238094 1.310230 8 1 0 -1.172197 -1.361381 0.962681 9 1 0 -2.887239 -0.818568 -0.514295 10 1 0 1.860180 0.238122 1.310229 11 1 0 1.172177 -1.361341 0.962725 12 1 0 2.887257 -0.818550 -0.514290 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3479209 2.1887597 2.0060927 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.4815196341 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) = -343.537870482 A.U. after 13 cycles Convg = 0.4096D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016976099 RMS 0.003661152 Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 2.87D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01384 0.01390 0.01457 0.01464 0.01464 Eigenvalues --- 0.06856 0.06980 0.07990 0.08026 0.11034 Eigenvalues --- 0.11147 0.13840 0.13842 0.16000 0.16069 Eigenvalues --- 0.21558 0.21993 0.23834 0.24998 0.32387 Eigenvalues --- 0.34516 0.34571 0.34622 0.34838 0.38608 Eigenvalues --- 0.42043 0.45217 0.51350 0.51543 0.95721 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.923 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.14095 -0.14095 Cosine: 0.923 > 0.500 Length: 1.083 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.01774605 RMS(Int)= 0.00032063 Iteration 2 RMS(Cart)= 0.00034119 RMS(Int)= 0.00012802 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012802 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70751 -0.00799 0.00265 -0.02305 -0.02040 2.68711 R2 2.86457 0.00858 0.01827 0.01600 0.03427 2.89884 R3 2.08316 0.00003 0.00261 -0.00122 0.00139 2.08455 R4 2.08346 -0.00126 0.00289 -0.00564 -0.00274 2.08072 R5 1.83247 -0.00021 -0.00279 0.00097 -0.00182 1.83064 R6 2.31199 -0.01698 -0.00021 -0.02060 -0.02082 2.29117 R7 2.86452 0.00859 0.01828 0.01603 0.03431 2.89882 R8 2.70752 -0.00800 0.00266 -0.02307 -0.02041 2.68711 R9 2.08317 0.00003 0.00260 -0.00123 0.00137 2.08454 R10 2.08346 -0.00126 0.00290 -0.00563 -0.00274 2.08072 R11 1.83247 -0.00021 -0.00279 0.00097 -0.00182 1.83065 A1 1.87789 -0.00120 -0.00617 -0.00539 -0.01162 1.86627 A2 1.93940 0.00071 0.00431 0.00487 0.00889 1.94829 A3 1.95252 0.00003 0.01086 -0.01057 0.00008 1.95260 A4 1.87134 0.00010 -0.00622 0.00509 -0.00115 1.87019 A5 1.94948 -0.00047 -0.00222 -0.00688 -0.00911 1.94037 A6 1.87224 0.00086 -0.00049 0.01356 0.01275 1.88499 A7 1.86845 -0.00038 0.00494 -0.00526 -0.00032 1.86814 A8 2.08448 0.00248 0.00358 0.00949 0.01305 2.09753 A9 2.11415 -0.00497 -0.00716 -0.01905 -0.02622 2.08793 A10 2.08449 0.00249 0.00357 0.00950 0.01305 2.09754 A11 1.87790 -0.00120 -0.00617 -0.00540 -0.01162 1.86628 A12 1.87133 0.00010 -0.00622 0.00510 -0.00114 1.87019 A13 1.94947 -0.00047 -0.00224 -0.00685 -0.00909 1.94038 A14 1.93941 0.00071 0.00431 0.00485 0.00888 1.94828 A15 1.95254 0.00003 0.01087 -0.01060 0.00006 1.95260 A16 1.87222 0.00086 -0.00049 0.01358 0.01277 1.88499 A17 1.86848 -0.00039 0.00494 -0.00529 -0.00035 1.86813 D1 -3.13051 -0.00011 0.00576 0.01398 0.01976 -3.11075 D2 -1.08687 -0.00031 -0.00303 0.01961 0.01631 -1.07056 D3 1.00523 0.00128 0.00558 0.03305 0.03888 1.04411 D4 1.04574 0.00025 -0.00403 -0.00548 -0.00947 1.03627 D5 -2.10784 0.00016 -0.00643 -0.01175 -0.01814 -2.12598 D6 -1.04177 0.00001 -0.00198 -0.01108 -0.01310 -1.05487 D7 2.08784 -0.00009 -0.00438 -0.01734 -0.02178 2.06606 D8 -3.08814 -0.00083 0.00397 -0.02677 -0.02278 -3.11092 D9 0.04147 -0.00092 0.00157 -0.03304 -0.03146 0.01001 D10 2.10782 -0.00016 0.00643 0.01173 0.01813 2.12595 D11 -2.08785 0.00009 0.00439 0.01731 0.02175 -2.06610 D12 -0.04152 0.00092 -0.00157 0.03305 0.03146 -0.01005 D13 -1.04576 -0.00025 0.00403 0.00546 0.00946 -1.03630 D14 1.04176 -0.00001 0.00198 0.01104 0.01308 1.05484 D15 3.08809 0.00083 -0.00398 0.02679 0.02279 3.11088 D16 3.13047 0.00011 -0.00576 -0.01397 -0.01975 3.11072 D17 1.08682 0.00031 0.00303 -0.01960 -0.01629 1.07053 D18 -1.00526 -0.00128 -0.00558 -0.03303 -0.03886 -1.04413 Item Value Threshold Converged? Maximum Force 0.016976 0.002500 NO RMS Force 0.003661 0.001667 NO Maximum Displacement 0.044887 0.010000 NO RMS Displacement 0.017875 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421959 0.000000 3 C 1.533998 2.376019 0.000000 4 O 2.386027 2.835053 1.212437 0.000000 5 C 2.651983 3.586863 1.533991 2.386025 0.000000 6 O 3.586853 4.088858 2.376020 2.835076 1.421959 7 H 1.103094 2.096445 2.137319 2.686023 3.328273 8 H 1.101069 2.097865 2.187633 3.280511 2.707569 9 H 1.941024 0.968736 3.218983 3.725682 4.372430 10 H 3.328287 4.427002 2.137314 2.686011 1.103092 11 H 2.707568 3.719523 2.187630 3.280511 1.101072 12 H 4.372422 4.960460 3.218978 3.725693 1.941017 6 7 8 9 10 6 O 0.000000 7 H 4.426995 0.000000 8 H 3.719488 1.783230 0.000000 9 H 4.960447 2.336749 2.329818 0.000000 10 H 2.096442 3.718211 3.429074 5.194482 0.000000 11 H 2.097866 3.429042 2.307168 4.333914 1.783226 12 H 0.968736 5.194467 4.333887 5.788327 2.336726 11 12 11 H 0.000000 12 H 2.329818 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 6 0 -1.325987 -0.375958 0.538189 2 8 0 -2.044431 -0.354318 -0.688733 3 6 0 0.000002 0.355106 0.292328 4 8 0 -0.000011 1.511012 -0.073577 5 6 0 1.325996 -0.375933 0.538189 6 8 0 2.044427 -0.354330 -0.688741 7 1 0 -1.859097 0.175030 1.331298 8 1 0 -1.153571 -1.403390 0.894571 9 1 0 -2.894159 -0.790792 -0.527796 10 1 0 1.859114 0.175082 1.331271 11 1 0 1.153598 -1.403357 0.894612 12 1 0 2.894168 -0.790772 -0.527782 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3638515 2.1857604 1.9969464 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.4905954917 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) = -343.538925936 A.U. after 12 cycles Convg = 0.3899D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004228044 RMS 0.000922889 Step number 3 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 1.23D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01212 0.01390 0.01424 0.01464 0.01475 Eigenvalues --- 0.06993 0.07144 0.08037 0.08197 0.10657 Eigenvalues --- 0.11020 0.13746 0.13774 0.15678 0.16000 Eigenvalues --- 0.22012 0.22239 0.23144 0.24995 0.31235 Eigenvalues --- 0.34516 0.34553 0.34622 0.34945 0.38608 Eigenvalues --- 0.42043 0.45248 0.51350 0.51836 0.92343 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.24928 -0.21943 -0.02985 Cosine: 0.935 > 0.840 Length: 1.014 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02369255 RMS(Int)= 0.00021750 Iteration 2 RMS(Cart)= 0.00026840 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68711 -0.00147 -0.00452 -0.00244 -0.00696 2.68015 R2 2.89884 0.00169 0.01241 0.00159 0.01401 2.91284 R3 2.08455 -0.00029 0.00090 -0.00124 -0.00034 2.08421 R4 2.08072 -0.00047 -0.00007 -0.00151 -0.00158 2.07914 R5 1.83064 0.00074 -0.00105 0.00202 0.00097 1.83162 R6 2.29117 -0.00423 -0.00523 -0.00358 -0.00882 2.28236 R7 2.89882 0.00169 0.01242 0.00160 0.01402 2.91284 R8 2.68711 -0.00147 -0.00452 -0.00243 -0.00696 2.68016 R9 2.08454 -0.00029 0.00089 -0.00123 -0.00034 2.08420 R10 2.08072 -0.00047 -0.00007 -0.00151 -0.00158 2.07914 R11 1.83065 0.00074 -0.00104 0.00202 0.00097 1.83162 A1 1.86627 0.00090 -0.00420 0.00657 0.00236 1.86863 A2 1.94829 -0.00017 0.00313 -0.00109 0.00196 1.95024 A3 1.95260 0.00001 0.00232 0.00137 0.00363 1.95622 A4 1.87019 -0.00030 -0.00160 -0.00194 -0.00355 1.86664 A5 1.94037 -0.00061 -0.00274 -0.00392 -0.00666 1.93372 A6 1.88499 0.00015 0.00307 -0.00119 0.00177 1.88677 A7 1.86814 0.00125 0.00097 0.00954 0.01051 1.87864 A8 2.09753 0.00055 0.00401 0.00147 0.00545 2.10298 A9 2.08793 -0.00110 -0.00805 -0.00263 -0.01072 2.07721 A10 2.09754 0.00055 0.00401 0.00147 0.00544 2.10298 A11 1.86628 0.00090 -0.00420 0.00656 0.00235 1.86863 A12 1.87019 -0.00030 -0.00160 -0.00194 -0.00355 1.86665 A13 1.94038 -0.00061 -0.00274 -0.00392 -0.00666 1.93371 A14 1.94828 -0.00017 0.00313 -0.00109 0.00196 1.95024 A15 1.95260 0.00001 0.00232 0.00137 0.00362 1.95622 A16 1.88499 0.00015 0.00308 -0.00119 0.00178 1.88677 A17 1.86813 0.00126 0.00096 0.00955 0.01051 1.87864 D1 -3.11075 0.00020 0.00615 0.02231 0.02846 -3.08229 D2 -1.07056 0.00028 0.00342 0.02332 0.02666 -1.04390 D3 1.04411 0.00036 0.01087 0.02197 0.03293 1.07704 D4 1.03627 -0.00044 -0.00321 -0.03300 -0.03621 1.00005 D5 -2.12598 -0.00024 -0.00589 -0.01587 -0.02175 -2.14773 D6 -1.05487 -0.00055 -0.00369 -0.03418 -0.03788 -1.09275 D7 2.06606 -0.00036 -0.00636 -0.01705 -0.02342 2.04265 D8 -3.11092 -0.00021 -0.00484 -0.02941 -0.03425 3.13801 D9 0.01001 -0.00002 -0.00751 -0.01228 -0.01979 -0.00978 D10 2.12595 0.00024 0.00588 0.01584 0.02172 2.14766 D11 -2.06610 0.00036 0.00635 0.01702 0.02338 -2.04272 D12 -0.01005 0.00002 0.00751 0.01226 0.01977 0.00972 D13 -1.03630 0.00044 0.00321 0.03298 0.03618 -1.00012 D14 1.05484 0.00055 0.00368 0.03416 0.03784 1.09268 D15 3.11088 0.00021 0.00484 0.02939 0.03423 -3.13807 D16 3.11072 -0.00020 -0.00614 -0.02230 -0.02844 3.08228 D17 1.07053 -0.00028 -0.00342 -0.02330 -0.02664 1.04389 D18 -1.04413 -0.00036 -0.01087 -0.02197 -0.03292 -1.07705 Item Value Threshold Converged? Maximum Force 0.004228 0.002500 NO RMS Force 0.000923 0.001667 YES Maximum Displacement 0.077540 0.010000 NO RMS Displacement 0.023702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418275 0.000000 3 C 1.541409 2.381279 0.000000 4 O 2.392476 2.829122 1.207772 0.000000 5 C 2.656457 3.601029 1.541410 2.392475 0.000000 6 O 3.600999 4.124213 2.381281 2.829150 1.418277 7 H 1.102915 2.094452 2.140949 2.704726 3.322361 8 H 1.100234 2.096503 2.188737 3.279975 2.698640 9 H 1.945255 0.969251 3.228946 3.719978 4.394156 10 H 3.322387 4.431178 2.140950 2.704701 1.102913 11 H 2.698639 3.717890 2.188738 3.279975 1.100235 12 H 4.394135 5.004166 3.228947 3.719996 1.945256 6 7 8 9 10 6 O 0.000000 7 H 4.431154 0.000000 8 H 3.717825 1.783558 0.000000 9 H 5.004150 2.333993 2.349078 0.000000 10 H 2.094452 3.697312 3.410661 5.201440 0.000000 11 H 2.096504 3.410602 2.285803 4.344740 1.783560 12 H 0.969251 5.201411 4.344690 5.844060 2.333988 11 12 11 H 0.000000 12 H 2.349082 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 6 0 -1.328218 -0.411137 0.516374 2 8 0 -2.062113 -0.309396 -0.692986 3 6 0 -0.000000 0.341684 0.304148 4 8 0 -0.000014 1.505876 -0.017363 5 6 0 1.328239 -0.411099 0.516384 6 8 0 2.062100 -0.309416 -0.693004 7 1 0 -1.848639 0.084511 1.352984 8 1 0 -1.142878 -1.457644 0.800955 9 1 0 -2.922028 -0.733549 -0.551257 10 1 0 1.848673 0.084607 1.352950 11 1 0 1.142926 -1.457595 0.801027 12 1 0 2.922032 -0.733535 -0.551269 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4511213 2.1655852 1.9805169 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.3088226568 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) = -343.539145620 A.U. after 11 cycles Convg = 0.9936D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001643794 RMS 0.000425218 Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 1.30D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00504 0.01390 0.01415 0.01464 0.01652 Eigenvalues --- 0.06993 0.07164 0.08062 0.08246 0.11006 Eigenvalues --- 0.11092 0.13768 0.13779 0.16000 0.17427 Eigenvalues --- 0.22021 0.22406 0.24613 0.25000 0.34326 Eigenvalues --- 0.34516 0.34622 0.34684 0.36629 0.38608 Eigenvalues --- 0.42043 0.44700 0.51350 0.51564 1.03835 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.04939 0.17598 -0.21505 -0.01032 Cosine: 0.942 > 0.500 Length: 0.733 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.03928573 RMS(Int)= 0.00052243 Iteration 2 RMS(Cart)= 0.00079128 RMS(Int)= 0.00002376 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002376 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68015 -0.00050 -0.00475 -0.00277 -0.00752 2.67263 R2 2.91284 -0.00102 0.00975 0.00077 0.01052 2.92336 R3 2.08421 0.00002 0.00049 -0.00042 0.00007 2.08428 R4 2.07914 0.00004 -0.00048 -0.00062 -0.00110 2.07804 R5 1.83162 0.00002 -0.00057 0.00094 0.00037 1.83199 R6 2.28236 0.00164 -0.00514 -0.00103 -0.00617 2.27619 R7 2.91284 -0.00102 0.00976 0.00077 0.01054 2.92338 R8 2.68016 -0.00050 -0.00475 -0.00277 -0.00752 2.67263 R9 2.08420 0.00002 0.00048 -0.00041 0.00007 2.08427 R10 2.07914 0.00004 -0.00048 -0.00062 -0.00110 2.07804 R11 1.83162 0.00002 -0.00057 0.00094 0.00037 1.83199 A1 1.86863 0.00016 -0.00295 0.00404 0.00108 1.86971 A2 1.95024 -0.00009 0.00241 -0.00066 0.00172 1.95196 A3 1.95622 0.00003 0.00099 0.00223 0.00317 1.95939 A4 1.86664 0.00006 -0.00089 -0.00120 -0.00208 1.86456 A5 1.93372 0.00004 -0.00254 -0.00201 -0.00456 1.92916 A6 1.88677 -0.00019 0.00293 -0.00256 0.00031 1.88707 A7 1.87864 -0.00037 0.00081 0.00374 0.00455 1.88319 A8 2.10298 -0.00009 0.00347 0.00105 0.00450 2.10748 A9 2.07721 0.00017 -0.00696 -0.00215 -0.00914 2.06807 A10 2.10298 -0.00009 0.00347 0.00104 0.00449 2.10747 A11 1.86863 0.00016 -0.00295 0.00403 0.00107 1.86969 A12 1.86665 0.00006 -0.00089 -0.00120 -0.00208 1.86456 A13 1.93371 0.00004 -0.00254 -0.00201 -0.00456 1.92916 A14 1.95024 -0.00009 0.00241 -0.00065 0.00172 1.95196 A15 1.95622 0.00003 0.00099 0.00223 0.00317 1.95939 A16 1.88677 -0.00019 0.00293 -0.00256 0.00031 1.88708 A17 1.87864 -0.00037 0.00080 0.00375 0.00455 1.88319 D1 -3.08229 0.00028 0.00628 0.03064 0.03692 -3.04537 D2 -1.04390 0.00040 0.00477 0.03127 0.03599 -1.00791 D3 1.07704 0.00011 0.01080 0.02908 0.03992 1.11696 D4 1.00005 -0.00024 -0.00422 -0.03179 -0.03601 0.96405 D5 -2.14773 -0.00059 -0.00563 -0.04346 -0.04910 -2.19684 D6 -1.09275 -0.00025 -0.00497 -0.03252 -0.03749 -1.13023 D7 2.04265 -0.00060 -0.00639 -0.04419 -0.05058 1.99207 D8 3.13801 -0.00008 -0.00654 -0.02765 -0.03418 3.10383 D9 -0.00978 -0.00043 -0.00795 -0.03933 -0.04727 -0.05706 D10 2.14766 0.00059 0.00563 0.04341 0.04905 2.19671 D11 -2.04272 0.00060 0.00638 0.04414 0.05052 -1.99219 D12 0.00972 0.00043 0.00795 0.03928 0.04723 0.05695 D13 -1.00012 0.00024 0.00421 0.03174 0.03595 -0.96417 D14 1.09268 0.00025 0.00496 0.03247 0.03743 1.13011 D15 -3.13807 0.00008 0.00654 0.02761 0.03414 -3.10394 D16 3.08228 -0.00028 -0.00628 -0.03063 -0.03690 3.04538 D17 1.04389 -0.00040 -0.00477 -0.03125 -0.03597 1.00792 D18 -1.07705 -0.00011 -0.01079 -0.02907 -0.03991 -1.11696 Item Value Threshold Converged? Maximum Force 0.001644 0.002500 YES RMS Force 0.000425 0.001667 YES Maximum Displacement 0.113709 0.010000 NO RMS Displacement 0.039373 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414295 0.000000 3 C 1.546977 2.383681 0.000000 4 O 2.397789 2.820570 1.204508 0.000000 5 C 2.658857 3.623052 1.546985 2.397791 0.000000 6 O 3.622993 4.184527 2.383679 2.820610 1.414297 7 H 1.102952 2.092201 2.144235 2.723104 3.304449 8 H 1.099651 2.094753 2.189904 3.279860 2.691767 9 H 1.944950 0.969449 3.232812 3.707565 4.420233 10 H 3.304499 4.432636 2.144243 2.723061 1.102950 11 H 2.691767 3.726730 2.189912 3.279865 1.099651 12 H 4.420188 5.073059 3.232815 3.707595 1.944952 6 7 8 9 10 6 O 0.000000 7 H 4.432583 0.000000 8 H 3.726611 1.783313 0.000000 9 H 5.073039 2.323013 2.365517 0.000000 10 H 2.092202 3.649331 3.386093 5.198204 0.000000 11 H 2.094750 3.385985 2.270291 4.364517 1.783319 12 H 0.969449 5.198147 4.364421 5.925639 2.323020 11 12 11 H 0.000000 12 H 2.365515 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 6 0 -1.329408 -0.460962 0.477986 2 8 0 -2.092276 -0.239118 -0.692078 3 6 0 -0.000001 0.311723 0.308367 4 8 0 -0.000022 1.492331 0.069612 5 6 0 1.329449 -0.460901 0.478014 6 8 0 2.092250 -0.239146 -0.692112 7 1 0 -1.824633 -0.051535 1.374437 8 1 0 -1.135102 -1.529166 0.652386 9 1 0 -2.962822 -0.645278 -0.561637 10 1 0 1.824699 -0.051363 1.374397 11 1 0 1.135189 -1.529097 0.652520 12 1 0 2.962817 -0.645265 -0.561678 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6243937 2.1361698 1.9541185 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.1399615518 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) = -343.539340095 A.U. after 12 cycles Convg = 0.6169D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005711647 RMS 0.001150076 Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 1.77D-01 DXMaxT set to 5.30D-01 Eigenvalues --- 0.00119 0.01390 0.01446 0.01464 0.01819 Eigenvalues --- 0.06994 0.07194 0.08078 0.08263 0.10993 Eigenvalues --- 0.10997 0.13780 0.13904 0.16000 0.17697 Eigenvalues --- 0.22024 0.22938 0.24995 0.25262 0.34153 Eigenvalues --- 0.34516 0.34605 0.34623 0.38608 0.39029 Eigenvalues --- 0.42043 0.49513 0.51350 0.53672 1.54117 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.025 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.78861 0.11958 -0.90819 Cosine: 0.949 > 0.840 Length: 0.728 GDIIS step was calculated using 3 of the last 5 vectors. Maximum step size ( 0.530) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.11764982 RMS(Int)= 0.00457680 Iteration 2 RMS(Cart)= 0.00704086 RMS(Int)= 0.00004104 Iteration 3 RMS(Cart)= 0.00002139 RMS(Int)= 0.00003881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003881 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67263 0.00124 -0.00979 -0.00938 -0.01917 2.65346 R2 2.92336 -0.00296 0.01679 0.00394 0.02073 2.94409 R3 2.08428 0.00017 -0.00020 -0.00018 -0.00039 2.08389 R4 2.07804 0.00050 -0.00184 -0.00125 -0.00309 2.07495 R5 1.83199 -0.00029 0.00094 0.00072 0.00166 1.83365 R6 2.27619 0.00571 -0.01028 -0.00411 -0.01439 2.26180 R7 2.92338 -0.00296 0.01681 0.00395 0.02076 2.94414 R8 2.67263 0.00124 -0.00978 -0.00938 -0.01917 2.65347 R9 2.08427 0.00017 -0.00020 -0.00018 -0.00038 2.08389 R10 2.07804 0.00050 -0.00184 -0.00126 -0.00310 2.07494 R11 1.83199 -0.00029 0.00094 0.00072 0.00166 1.83365 A1 1.86971 0.00037 0.00239 0.00451 0.00692 1.87662 A2 1.95196 -0.00013 0.00250 0.00063 0.00313 1.95509 A3 1.95939 -0.00014 0.00463 0.00114 0.00578 1.96518 A4 1.86456 -0.00009 -0.00389 -0.00148 -0.00541 1.85915 A5 1.92916 0.00030 -0.00770 -0.00305 -0.01078 1.91837 A6 1.88707 -0.00030 0.00148 -0.00191 -0.00054 1.88653 A7 1.88319 -0.00067 0.01048 0.00086 0.01134 1.89453 A8 2.10748 -0.00052 0.00679 0.00377 0.01048 2.11796 A9 2.06807 0.00104 -0.01353 -0.00797 -0.02158 2.04649 A10 2.10747 -0.00052 0.00678 0.00377 0.01047 2.11794 A11 1.86969 0.00036 0.00238 0.00450 0.00689 1.87658 A12 1.86456 -0.00009 -0.00389 -0.00148 -0.00540 1.85916 A13 1.92916 0.00030 -0.00770 -0.00304 -0.01078 1.91838 A14 1.95196 -0.00013 0.00250 0.00063 0.00313 1.95510 A15 1.95939 -0.00014 0.00462 0.00113 0.00577 1.96516 A16 1.88708 -0.00030 0.00149 -0.00190 -0.00052 1.88656 A17 1.88319 -0.00067 0.01049 0.00086 0.01135 1.89454 D1 -3.04537 0.00039 0.04390 0.06301 0.10691 -2.93845 D2 -1.00791 0.00043 0.04201 0.06429 0.10629 -0.90162 D3 1.11696 -0.00015 0.04903 0.06309 0.11212 1.22908 D4 0.96405 -0.00048 -0.04895 -0.07072 -0.11966 0.84439 D5 -2.19684 -0.00062 -0.04670 -0.09596 -0.14266 -2.33949 D6 -1.13023 -0.00048 -0.05108 -0.07305 -0.12409 -1.25432 D7 1.99207 -0.00062 -0.04884 -0.09829 -0.14709 1.84498 D8 3.10383 -0.00024 -0.04637 -0.06828 -0.11471 2.98912 D9 -0.05706 -0.00038 -0.04413 -0.09352 -0.13770 -0.19476 D10 2.19671 0.00062 0.04665 0.09584 0.14248 2.33919 D11 -1.99219 0.00062 0.04878 0.09816 0.14690 -1.84529 D12 0.05695 0.00038 0.04409 0.09341 0.13755 0.19450 D13 -0.96417 0.00048 0.04889 0.07060 0.11948 -0.84469 D14 1.13011 0.00048 0.05102 0.07293 0.12390 1.25401 D15 -3.10394 0.00024 0.04633 0.06817 0.11456 -2.98938 D16 3.04538 -0.00039 -0.04387 -0.06298 -0.10686 2.93852 D17 1.00792 -0.00043 -0.04198 -0.06426 -0.10623 0.90169 D18 -1.11696 0.00015 -0.04902 -0.06306 -0.11208 -1.22904 Item Value Threshold Converged? Maximum Force 0.005712 0.002500 NO RMS Force 0.001150 0.001667 YES Maximum Displacement 0.355432 0.010000 NO RMS Displacement 0.118009 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404153 0.000000 3 C 1.557945 2.390841 0.000000 4 O 2.408326 2.792377 1.196895 0.000000 5 C 2.660372 3.680799 1.557970 2.408335 0.000000 6 O 3.680658 4.351314 2.390828 2.792448 1.404154 7 H 1.102748 2.085360 2.149504 2.776893 3.242093 8 H 1.098014 2.088562 2.190477 3.274565 2.678938 9 H 1.944225 0.970328 3.239017 3.666515 4.482856 10 H 3.242233 4.421904 2.149531 2.776793 1.102747 11 H 2.678930 3.758902 2.190502 3.274591 1.098010 12 H 4.482757 5.256183 3.239023 3.666574 1.944232 6 7 8 9 10 6 O 0.000000 7 H 4.421760 0.000000 8 H 3.758635 1.781474 0.000000 9 H 5.256148 2.290307 2.409543 0.000000 10 H 2.085364 3.494086 3.319177 5.164767 0.000000 11 H 2.088547 3.318883 2.244444 4.423964 1.781492 12 H 0.970327 5.164631 4.423765 6.132800 2.290343 11 12 11 H 0.000000 12 H 2.409521 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 6 0 -1.330141 -0.567616 0.362551 2 8 0 -2.175689 -0.073529 -0.643715 3 6 0 -0.000001 0.240800 0.296338 4 8 0 -0.000044 1.436446 0.241676 5 6 0 1.330231 -0.567503 0.362662 6 8 0 2.175625 -0.073569 -0.643810 7 1 0 -1.746961 -0.403603 1.370229 8 1 0 -1.122130 -1.639856 0.249998 9 1 0 -3.066411 -0.431240 -0.501614 10 1 0 1.747124 -0.403195 1.370260 11 1 0 1.122314 -1.639783 0.250360 12 1 0 3.066389 -0.431192 -0.501752 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1966826 2.0695834 1.8780720 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.8624074427 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) = -343.539806510 A.U. after 14 cycles Convg = 0.4550D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015969852 RMS 0.003135623 Step number 6 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 5.30D-01 DXMaxT set to 7.50D-01 Eigenvalues --- 0.00055 0.01390 0.01464 0.01472 0.01794 Eigenvalues --- 0.06963 0.07167 0.08103 0.08280 0.10985 Eigenvalues --- 0.11000 0.13803 0.13926 0.16000 0.17706 Eigenvalues --- 0.22034 0.22935 0.24977 0.25264 0.34063 Eigenvalues --- 0.34516 0.34598 0.34622 0.38608 0.38793 Eigenvalues --- 0.42043 0.50574 0.51350 0.58173 2.21346 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.208 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.79280 1.96965 -1.76244 Cosine: 0.888 > 0.840 Length: 0.966 GDIIS step was calculated using 3 of the last 6 vectors. Maximum step size ( 0.750) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.16528230 RMS(Int)= 0.00940275 Iteration 2 RMS(Cart)= 0.01442805 RMS(Int)= 0.00010727 Iteration 3 RMS(Cart)= 0.00010160 RMS(Int)= 0.00008941 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008941 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65346 0.00600 -0.00763 -0.01446 -0.02209 2.63138 R2 2.94409 -0.00670 0.01171 0.01094 0.02266 2.96675 R3 2.08389 0.00076 0.00017 -0.00024 -0.00007 2.08382 R4 2.07495 0.00186 -0.00107 -0.00185 -0.00292 2.07203 R5 1.83365 -0.00162 0.00026 0.00119 0.00145 1.83510 R6 2.26180 0.01597 -0.00649 -0.00899 -0.01547 2.24633 R7 2.94414 -0.00671 0.01173 0.01097 0.02270 2.96683 R8 2.65347 0.00600 -0.00763 -0.01446 -0.02209 2.63138 R9 2.08389 0.00076 0.00016 -0.00024 -0.00007 2.08382 R10 2.07494 0.00186 -0.00107 -0.00186 -0.00293 2.07201 R11 1.83365 -0.00162 0.00026 0.00119 0.00144 1.83510 A1 1.87662 0.00045 0.00038 0.01085 0.01126 1.88788 A2 1.95509 0.00000 0.00196 0.00250 0.00447 1.95957 A3 1.96518 -0.00027 0.00361 0.00311 0.00676 1.97193 A4 1.85915 -0.00033 -0.00210 -0.00574 -0.00793 1.85122 A5 1.91837 0.00080 -0.00477 -0.00864 -0.01348 1.90489 A6 1.88653 -0.00063 0.00053 -0.00284 -0.00250 1.88404 A7 1.89453 -0.00143 0.00465 0.00893 0.01359 1.90811 A8 2.11796 -0.00104 0.00473 0.00924 0.01372 2.13168 A9 2.04649 0.00209 -0.00956 -0.01883 -0.02865 2.01784 A10 2.11794 -0.00104 0.00473 0.00923 0.01370 2.13165 A11 1.87658 0.00045 0.00037 0.01083 0.01122 1.88780 A12 1.85916 -0.00033 -0.00210 -0.00573 -0.00792 1.85124 A13 1.91838 0.00080 -0.00477 -0.00863 -0.01346 1.90492 A14 1.95510 0.00000 0.00196 0.00250 0.00448 1.95957 A15 1.96516 -0.00027 0.00361 0.00310 0.00674 1.97190 A16 1.88656 -0.00063 0.00054 -0.00282 -0.00247 1.88410 A17 1.89454 -0.00143 0.00466 0.00894 0.01360 1.90813 D1 -2.93845 0.00051 0.03529 0.10787 0.14316 -2.79530 D2 -0.90162 0.00040 0.03405 0.10893 0.14298 -0.75864 D3 1.22908 -0.00063 0.03874 0.10937 0.14810 1.37718 D4 0.84439 -0.00088 -0.03179 -0.14537 -0.17715 0.66724 D5 -2.33949 -0.00082 -0.04684 -0.15494 -0.20176 -2.54126 D6 -1.25432 -0.00094 -0.03318 -0.15094 -0.18403 -1.43836 D7 1.84498 -0.00089 -0.04823 -0.16051 -0.20865 1.63634 D8 2.98912 -0.00043 -0.02998 -0.13994 -0.17003 2.81909 D9 -0.19476 -0.00037 -0.04504 -0.14950 -0.19464 -0.38940 D10 2.33919 0.00082 0.04679 0.15472 0.20149 2.54068 D11 -1.84529 0.00089 0.04818 0.16028 0.20837 -1.63693 D12 0.19450 0.00037 0.04500 0.14930 0.19440 0.38890 D13 -0.84469 0.00088 0.03174 0.14515 0.17688 -0.66781 D14 1.25401 0.00094 0.03312 0.15071 0.18375 1.43777 D15 -2.98938 0.00043 0.02994 0.13974 0.16979 -2.81959 D16 2.93852 -0.00051 -0.03527 -0.10782 -0.14309 2.79543 D17 0.90169 -0.00040 -0.03402 -0.10887 -0.14290 0.75879 D18 -1.22904 0.00063 -0.03873 -0.10933 -0.14805 -1.37709 Item Value Threshold Converged? Maximum Force 0.015970 0.002500 NO RMS Force 0.003136 0.001667 NO Maximum Displacement 0.518919 0.010000 NO RMS Displacement 0.167638 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392464 0.000000 3 C 1.569936 2.401430 0.000000 4 O 2.421386 2.760806 1.188707 0.000000 5 C 2.657176 3.747418 1.569980 2.421404 0.000000 6 O 3.747199 4.554973 2.401403 2.760899 1.392465 7 H 1.102709 2.078214 2.153816 2.853347 3.137766 8 H 1.096469 2.081710 2.189951 3.259878 2.677036 9 H 1.943457 0.971093 3.239001 3.614332 4.538521 10 H 3.138064 4.372039 2.153869 2.853159 1.102708 11 H 2.676971 3.815594 2.190000 3.259955 1.096460 12 H 4.538407 5.456877 3.239017 3.614400 1.943469 6 7 8 9 10 6 O 0.000000 7 H 4.371781 0.000000 8 H 3.815196 1.778581 0.000000 9 H 5.456815 2.251311 2.467959 0.000000 10 H 2.078219 3.248014 3.233538 5.062639 0.000000 11 H 2.081683 3.232891 2.244531 4.505572 1.778613 12 H 0.971091 5.062440 4.505346 6.330257 2.251376 11 12 11 H 0.000000 12 H 2.467910 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 6 0 -1.328524 -0.640528 0.236255 2 8 0 -2.277535 0.046465 -0.516323 3 6 0 -0.000004 0.195950 0.230248 4 8 0 -0.000060 1.383213 0.288823 5 6 0 1.328652 -0.640394 0.236522 6 8 0 2.277438 0.046421 -0.516505 7 1 0 -1.623868 -0.736649 1.294319 8 1 0 -1.122143 -1.645899 -0.149595 9 1 0 -3.165134 -0.267318 -0.278141 10 1 0 1.624145 -0.735962 1.294594 11 1 0 1.122388 -1.645950 -0.148883 12 1 0 3.165124 -0.267169 -0.278401 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0530019 2.0080881 1.7809707 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.5929522432 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) = -343.540354801 A.U. after 14 cycles Convg = 0.3977D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027442263 RMS 0.005418639 Step number 7 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.31D-01 RLast= 7.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.01390 0.01464 0.01475 0.01816 Eigenvalues --- 0.06903 0.07175 0.08123 0.08290 0.10994 Eigenvalues --- 0.11033 0.13843 0.13975 0.16000 0.17679 Eigenvalues --- 0.22043 0.22913 0.24938 0.25210 0.34055 Eigenvalues --- 0.34516 0.34601 0.34622 0.38383 0.38608 Eigenvalues --- 0.42043 0.50732 0.51350 0.60008 2.56440 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24931 -0.24931 Cosine: 0.998 > 0.970 Length: 1.039 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.16201155 RMS(Int)= 0.00896832 Iteration 2 RMS(Cart)= 0.01400039 RMS(Int)= 0.00006320 Iteration 3 RMS(Cart)= 0.00007730 RMS(Int)= 0.00004502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004502 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63138 0.01169 -0.00551 -0.00720 -0.01270 2.61867 R2 2.96675 -0.01091 0.00565 0.00363 0.00928 2.97603 R3 2.08382 0.00114 -0.00002 -0.00049 -0.00051 2.08331 R4 2.07203 0.00331 -0.00073 -0.00021 -0.00094 2.07108 R5 1.83510 -0.00311 0.00036 -0.00020 0.00016 1.83526 R6 2.24633 0.02744 -0.00386 -0.00277 -0.00663 2.23970 R7 2.96683 -0.01092 0.00566 0.00366 0.00931 2.97615 R8 2.63138 0.01170 -0.00551 -0.00719 -0.01270 2.61868 R9 2.08382 0.00114 -0.00002 -0.00049 -0.00051 2.08331 R10 2.07201 0.00331 -0.00073 -0.00022 -0.00095 2.07106 R11 1.83510 -0.00311 0.00036 -0.00020 0.00016 1.83526 A1 1.88788 0.00056 0.00281 0.01121 0.01401 1.90189 A2 1.95957 0.00026 0.00112 0.00501 0.00612 1.96568 A3 1.97193 -0.00062 0.00168 -0.00094 0.00080 1.97273 A4 1.85122 -0.00049 -0.00198 -0.00338 -0.00545 1.84577 A5 1.90489 0.00125 -0.00336 -0.00871 -0.01210 1.89279 A6 1.88404 -0.00090 -0.00062 -0.00380 -0.00452 1.87952 A7 1.90811 -0.00208 0.00339 0.00685 0.01023 1.91835 A8 2.13168 -0.00144 0.00342 0.00918 0.01254 2.14422 A9 2.01784 0.00290 -0.00714 -0.01891 -0.02612 1.99172 A10 2.13165 -0.00144 0.00342 0.00917 0.01253 2.14417 A11 1.88780 0.00057 0.00280 0.01120 0.01399 1.90179 A12 1.85124 -0.00049 -0.00197 -0.00338 -0.00545 1.84579 A13 1.90492 0.00125 -0.00336 -0.00869 -0.01208 1.89283 A14 1.95957 0.00026 0.00112 0.00500 0.00611 1.96568 A15 1.97190 -0.00062 0.00168 -0.00094 0.00079 1.97269 A16 1.88410 -0.00091 -0.00062 -0.00379 -0.00450 1.87960 A17 1.90813 -0.00208 0.00339 0.00685 0.01024 1.91837 D1 -2.79530 0.00045 0.03569 0.09053 0.12619 -2.66910 D2 -0.75864 0.00035 0.03564 0.09625 0.13194 -0.62670 D3 1.37718 -0.00112 0.03692 0.09434 0.13124 1.50842 D4 0.66724 -0.00108 -0.04416 -0.13617 -0.18031 0.48692 D5 -2.54126 -0.00073 -0.05030 -0.14513 -0.19541 -2.73667 D6 -1.43836 -0.00141 -0.04588 -0.14614 -0.19196 -1.63032 D7 1.63634 -0.00106 -0.05202 -0.15510 -0.20706 1.42927 D8 2.81909 -0.00071 -0.04239 -0.13565 -0.17811 2.64098 D9 -0.38940 -0.00036 -0.04853 -0.14461 -0.19321 -0.58261 D10 2.54068 0.00073 0.05023 0.14493 0.19514 2.73583 D11 -1.63693 0.00106 0.05195 0.15487 0.20677 -1.43016 D12 0.38890 0.00035 0.04847 0.14441 0.19294 0.58184 D13 -0.66781 0.00108 0.04410 0.13597 0.18005 -0.48776 D14 1.43777 0.00141 0.04581 0.14591 0.19167 1.62944 D15 -2.81959 0.00071 0.04233 0.13545 0.17785 -2.64174 D16 2.79543 -0.00045 -0.03567 -0.09051 -0.12616 2.66927 D17 0.75879 -0.00035 -0.03562 -0.09622 -0.13189 0.62690 D18 -1.37709 0.00112 -0.03691 -0.09431 -0.13119 -1.50829 Item Value Threshold Converged? Maximum Force 0.027442 0.002500 NO RMS Force 0.005419 0.001667 NO Maximum Displacement 0.514342 0.010000 NO RMS Displacement 0.163560 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385742 0.000000 3 C 1.574847 2.412315 0.000000 4 O 2.431057 2.742671 1.185198 0.000000 5 C 2.643362 3.790653 1.574909 2.431082 0.000000 6 O 3.790419 4.709109 2.412288 2.742756 1.385744 7 H 1.102438 2.076313 2.153680 2.928970 3.016715 8 H 1.095970 2.075977 2.184879 3.235082 2.689149 9 H 1.944279 0.971178 3.231055 3.577320 4.551519 10 H 3.017180 4.285124 2.153749 2.928690 1.102438 11 H 2.688980 3.879883 2.184958 3.235246 1.095958 12 H 4.551465 5.578047 3.231088 3.577348 1.944292 6 7 8 9 10 6 O 0.000000 7 H 4.284808 0.000000 8 H 3.879459 1.775033 0.000000 9 H 5.577958 2.224046 2.517624 0.000000 10 H 2.076311 2.983550 3.155973 4.905385 0.000000 11 H 2.075945 3.154897 2.281161 4.577553 1.775074 12 H 0.971177 4.905204 4.577445 6.406929 2.224110 11 12 11 H 0.000000 12 H 2.517557 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 6 0 -1.321618 -0.671435 0.144152 2 8 0 -2.354607 0.095002 -0.371395 3 6 0 -0.000009 0.185005 0.145352 4 8 0 -0.000056 1.367299 0.228262 5 6 0 1.321744 -0.671329 0.144579 6 8 0 2.354501 0.094956 -0.371664 7 1 0 -1.491605 -0.961026 1.194205 8 1 0 -1.140472 -1.587926 -0.428891 9 1 0 -3.203448 -0.207245 -0.009035 10 1 0 1.491945 -0.960132 1.194814 11 1 0 1.140689 -1.588212 -0.427845 12 1 0 3.203482 -0.206962 -0.009363 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8133482 1.9721047 1.7119240 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.4308466019 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) = -343.541227769 A.U. after 14 cycles Convg = 0.3159D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.032053770 RMS 0.006462438 Step number 8 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 7.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00097 0.01390 0.01446 0.01464 0.01884 Eigenvalues --- 0.06820 0.07113 0.08115 0.08247 0.10957 Eigenvalues --- 0.11106 0.13896 0.14010 0.16000 0.17548 Eigenvalues --- 0.22049 0.22662 0.24901 0.25100 0.32876 Eigenvalues --- 0.34516 0.34605 0.34622 0.36448 0.38608 Eigenvalues --- 0.42043 0.50151 0.51350 0.55436 1.36997 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.80699 -0.80699 Cosine: 0.997 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.17283669 RMS(Int)= 0.03698618 Iteration 2 RMS(Cart)= 0.04799118 RMS(Int)= 0.00079454 Iteration 3 RMS(Cart)= 0.00119085 RMS(Int)= 0.00009952 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00009951 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61867 0.01476 -0.00866 0.00970 0.00104 2.61971 R2 2.97603 -0.01299 0.00633 -0.02330 -0.01697 2.95905 R3 2.08331 0.00129 -0.00035 -0.00101 -0.00136 2.08195 R4 2.07108 0.00414 -0.00064 0.00394 0.00330 2.07438 R5 1.83526 -0.00393 0.00011 -0.00244 -0.00233 1.83293 R6 2.23970 0.03205 -0.00452 0.01278 0.00826 2.24796 R7 2.97615 -0.01300 0.00635 -0.02330 -0.01695 2.95920 R8 2.61868 0.01477 -0.00866 0.00970 0.00104 2.61972 R9 2.08331 0.00129 -0.00035 -0.00101 -0.00135 2.08195 R10 2.07106 0.00415 -0.00065 0.00394 0.00329 2.07435 R11 1.83526 -0.00393 0.00011 -0.00244 -0.00233 1.83293 A1 1.90189 0.00024 0.00956 0.01387 0.02333 1.92522 A2 1.96568 0.00038 0.00417 0.00549 0.00948 1.97516 A3 1.97273 -0.00072 0.00054 -0.01026 -0.00961 1.96312 A4 1.84577 -0.00027 -0.00372 0.00412 0.00012 1.84589 A5 1.89279 0.00148 -0.00826 -0.00447 -0.01271 1.88008 A6 1.87952 -0.00103 -0.00308 -0.00831 -0.01147 1.86804 A7 1.91835 -0.00262 0.00698 -0.00409 0.00289 1.92124 A8 2.14422 -0.00159 0.00855 0.00602 0.01452 2.15874 A9 1.99172 0.00324 -0.01781 -0.01020 -0.02806 1.96366 A10 2.14417 -0.00159 0.00854 0.00601 0.01450 2.15868 A11 1.90179 0.00025 0.00954 0.01389 0.02333 1.92512 A12 1.84579 -0.00027 -0.00372 0.00409 0.00009 1.84588 A13 1.89283 0.00148 -0.00824 -0.00444 -0.01267 1.88016 A14 1.96568 0.00038 0.00416 0.00547 0.00945 1.97513 A15 1.97269 -0.00072 0.00054 -0.01024 -0.00959 1.96310 A16 1.87960 -0.00103 -0.00307 -0.00832 -0.01147 1.86812 A17 1.91837 -0.00263 0.00698 -0.00410 0.00289 1.92125 D1 -2.66910 0.00025 0.08607 0.06135 0.14727 -2.52183 D2 -0.62670 0.00030 0.08999 0.07866 0.16882 -0.45788 D3 1.50842 -0.00133 0.08951 0.06402 0.15352 1.66193 D4 0.48692 -0.00109 -0.12298 -0.14020 -0.26309 0.22383 D5 -2.73667 -0.00030 -0.13328 -0.11545 -0.24864 -2.98531 D6 -1.63032 -0.00152 -0.13093 -0.15656 -0.28749 -1.91781 D7 1.42927 -0.00072 -0.14122 -0.13182 -0.27304 1.15623 D8 2.64098 -0.00089 -0.12148 -0.14694 -0.26851 2.37248 D9 -0.58261 -0.00009 -0.13177 -0.12220 -0.25406 -0.83667 D10 2.73583 0.00030 0.13309 0.11529 0.24830 2.98413 D11 -1.43016 0.00072 0.14102 0.13162 0.27264 -1.15752 D12 0.58184 0.00009 0.13159 0.12199 0.25367 0.83551 D13 -0.48776 0.00109 0.12280 0.14004 0.26275 -0.22501 D14 1.62944 0.00152 0.13073 0.15637 0.28709 1.91653 D15 -2.64174 0.00089 0.12130 0.14673 0.26812 -2.37363 D16 2.66927 -0.00025 -0.08604 -0.06140 -0.14730 2.52197 D17 0.62690 -0.00030 -0.08995 -0.07867 -0.16878 0.45812 D18 -1.50829 0.00133 -0.08948 -0.06401 -0.15348 -1.66176 Item Value Threshold Converged? Maximum Force 0.032054 0.002500 NO RMS Force 0.006462 0.001667 NO Maximum Displacement 0.673631 0.010000 NO RMS Displacement 0.214513 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386292 0.000000 3 C 1.565864 2.424960 0.000000 4 O 2.435839 2.736256 1.189569 0.000000 5 C 2.604143 3.808244 1.565942 2.435868 0.000000 6 O 3.808084 4.830878 2.424948 2.736271 1.386296 7 H 1.101720 2.082637 2.145449 3.032012 2.838267 8 H 1.097716 2.071335 2.168702 3.180074 2.721529 9 H 1.945727 0.969946 3.206936 3.552856 4.502717 10 H 2.838908 4.127240 2.145509 3.031618 1.101722 11 H 2.721154 3.974211 2.168825 3.180415 1.097701 12 H 4.502834 5.615145 3.206983 3.552736 1.945739 6 7 8 9 10 6 O 0.000000 7 H 4.126989 0.000000 8 H 3.973924 1.768388 0.000000 9 H 5.615049 2.198808 2.569471 0.000000 10 H 2.082620 2.628039 3.064330 4.634131 0.000000 11 H 2.071316 3.062628 2.381104 4.655935 1.768430 12 H 0.969944 4.634145 4.656176 6.331875 2.198840 11 12 11 H 0.000000 12 H 2.569401 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 6 0 -1.302041 -0.683932 0.038922 2 8 0 -2.415478 0.115580 -0.168064 3 6 0 -0.000016 0.185919 0.034486 4 8 0 -0.000012 1.373956 0.094820 5 6 0 1.302102 -0.683930 0.039535 6 8 0 2.415400 0.115524 -0.168449 7 1 0 -1.313868 -1.199998 1.012228 8 1 0 -1.190532 -1.456240 -0.733144 9 1 0 -3.165884 -0.218550 0.347731 10 1 0 1.314170 -1.198953 1.013392 11 1 0 1.190572 -1.457007 -0.731737 12 1 0 3.165992 -0.218070 0.347419 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4197411 1.9562596 1.6676374 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.4260457927 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) = -343.543198994 A.U. after 14 cycles Convg = 0.3914D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024034478 RMS 0.005266848 Step number 9 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.01390 0.01421 0.01464 0.01897 Eigenvalues --- 0.06657 0.06817 0.08061 0.08183 0.10711 Eigenvalues --- 0.11276 0.13994 0.14148 0.16000 0.16949 Eigenvalues --- 0.21773 0.22048 0.24647 0.24928 0.27986 Eigenvalues --- 0.34516 0.34607 0.34622 0.35168 0.38608 Eigenvalues --- 0.42043 0.46184 0.51350 0.51836 1.01670 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.36712 -0.36712 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02334973 RMS(Int)= 0.00078695 Iteration 2 RMS(Cart)= 0.00071050 RMS(Int)= 0.00019547 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00019547 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61971 0.01330 0.00038 0.03313 0.03351 2.65322 R2 2.95905 -0.01054 -0.00623 -0.05043 -0.05666 2.90239 R3 2.08195 0.00117 -0.00050 -0.00024 -0.00074 2.08121 R4 2.07438 0.00382 0.00121 0.00785 0.00906 2.08344 R5 1.83293 -0.00349 -0.00085 -0.00370 -0.00455 1.82838 R6 2.24796 0.02403 0.00303 0.02758 0.03062 2.27858 R7 2.95920 -0.01056 -0.00622 -0.05049 -0.05672 2.90249 R8 2.61972 0.01330 0.00038 0.03312 0.03350 2.65322 R9 2.08195 0.00117 -0.00050 -0.00024 -0.00073 2.08122 R10 2.07435 0.00382 0.00121 0.00786 0.00907 2.08342 R11 1.83293 -0.00348 -0.00086 -0.00370 -0.00455 1.82838 A1 1.92522 -0.00090 0.00856 0.00032 0.00879 1.93400 A2 1.97516 0.00001 0.00348 -0.00567 -0.00252 1.97264 A3 1.96312 -0.00046 -0.00353 -0.01756 -0.02111 1.94201 A4 1.84589 0.00096 0.00004 0.02085 0.02070 1.86660 A5 1.88008 0.00146 -0.00467 0.01265 0.00802 1.88809 A6 1.86804 -0.00091 -0.00421 -0.00760 -0.01202 1.85602 A7 1.92124 -0.00272 0.00106 -0.02317 -0.02211 1.89913 A8 2.15874 -0.00233 0.00533 -0.01480 -0.01011 2.14863 A9 1.96366 0.00474 -0.01030 0.03325 0.02231 1.98597 A10 2.15868 -0.00233 0.00532 -0.01478 -0.01010 2.14858 A11 1.92512 -0.00089 0.00856 0.00037 0.00884 1.93396 A12 1.84588 0.00096 0.00003 0.02080 0.02064 1.86652 A13 1.88016 0.00146 -0.00465 0.01266 0.00804 1.88821 A14 1.97513 0.00001 0.00347 -0.00566 -0.00252 1.97261 A15 1.96310 -0.00046 -0.00352 -0.01753 -0.02107 1.94203 A16 1.86812 -0.00091 -0.00421 -0.00764 -0.01206 1.85606 A17 1.92125 -0.00272 0.00106 -0.02318 -0.02212 1.89914 D1 -2.52183 -0.00022 0.05407 -0.07100 -0.01700 -2.53884 D2 -0.45788 0.00039 0.06198 -0.04805 0.01385 -0.44403 D3 1.66193 -0.00115 0.05636 -0.07556 -0.01906 1.64288 D4 0.22383 -0.00070 -0.09659 0.02910 -0.06738 0.15645 D5 -2.98531 0.00047 -0.09128 0.08738 -0.00379 -2.98910 D6 -1.91781 -0.00080 -0.10554 0.02282 -0.08278 -2.00059 D7 1.15623 0.00038 -0.10024 0.08111 -0.01919 1.13704 D8 2.37248 -0.00088 -0.09858 0.01584 -0.08278 2.28970 D9 -0.83667 0.00029 -0.09327 0.07413 -0.01918 -0.85585 D10 2.98413 -0.00047 0.09116 -0.08733 0.00372 2.98785 D11 -1.15752 -0.00038 0.10009 -0.08106 0.01909 -1.13842 D12 0.83551 -0.00030 0.09313 -0.07415 0.01902 0.85453 D13 -0.22501 0.00070 0.09646 -0.02905 0.06731 -0.15770 D14 1.91653 0.00080 0.10540 -0.02278 0.08268 1.99921 D15 -2.37363 0.00088 0.09843 -0.01586 0.08261 -2.29102 D16 2.52197 0.00022 -0.05408 0.07089 0.01688 2.53885 D17 0.45812 -0.00039 -0.06196 0.04797 -0.01392 0.44420 D18 -1.66176 0.00115 -0.05635 0.07551 0.01902 -1.64274 Item Value Threshold Converged? Maximum Force 0.024034 0.002500 NO RMS Force 0.005267 0.001667 NO Maximum Displacement 0.078004 0.010000 NO RMS Displacement 0.023544 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404024 0.000000 3 C 1.535880 2.421248 0.000000 4 O 2.415757 2.716186 1.205770 0.000000 5 C 2.573131 3.793263 1.535929 2.415771 0.000000 6 O 3.793133 4.825666 2.421250 2.716223 1.404024 7 H 1.101329 2.096134 2.134952 3.056893 2.823707 8 H 1.102509 2.076016 2.151997 3.155091 2.718296 9 H 1.945125 0.967537 3.190843 3.544169 4.472840 10 H 2.824306 4.132315 2.134938 3.056419 1.101333 11 H 2.717873 3.985835 2.152114 3.155506 1.102498 12 H 4.472951 5.600147 3.190863 3.544010 1.945129 6 7 8 9 10 6 O 0.000000 7 H 4.132159 0.000000 8 H 3.985547 1.764015 0.000000 9 H 5.600097 2.190483 2.550912 0.000000 10 H 2.096112 2.627960 3.069422 4.622440 0.000000 11 H 2.076020 3.067606 2.398817 4.650809 1.764036 12 H 0.967535 4.622492 4.651082 6.304879 2.190487 11 12 11 H 0.000000 12 H 2.550871 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 6 0 -1.286540 -0.682297 0.029594 2 8 0 -2.412863 0.136396 -0.150471 3 6 0 -0.000013 0.156368 0.050024 4 8 0 -0.000012 1.361689 0.082924 5 6 0 1.286591 -0.682284 0.030236 6 8 0 2.412803 0.136325 -0.150898 7 1 0 -1.313858 -1.251291 0.972156 8 1 0 -1.199398 -1.426217 -0.779428 9 1 0 -3.152401 -0.235859 0.350164 10 1 0 1.314101 -1.250153 0.973477 11 1 0 1.199418 -1.427137 -0.777908 12 1 0 3.152478 -0.235339 0.349973 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5412722 1.9693557 1.6784719 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.7283714274 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) = -343.545220652 A.U. after 12 cycles Convg = 0.3304D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002173554 RMS 0.000944809 Step number 10 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.01353 0.01390 0.01464 0.01949 Eigenvalues --- 0.06549 0.06918 0.07979 0.08156 0.10469 Eigenvalues --- 0.11423 0.14052 0.14155 0.16000 0.16801 Eigenvalues --- 0.22026 0.22217 0.23105 0.25000 0.28582 Eigenvalues --- 0.34516 0.34622 0.34629 0.34769 0.38608 Eigenvalues --- 0.42043 0.44727 0.51350 0.51572 1.01866 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.09848 -0.07559 -0.02289 Cosine: 0.979 > 0.500 Length: 1.017 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01578583 RMS(Int)= 0.00017889 Iteration 2 RMS(Cart)= 0.00026993 RMS(Int)= 0.00002866 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002866 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65322 0.00217 0.00332 0.00428 0.00761 2.66083 R2 2.90239 -0.00055 -0.00597 -0.00168 -0.00765 2.89474 R3 2.08121 0.00126 -0.00010 0.00324 0.00314 2.08435 R4 2.08344 0.00096 0.00097 0.00198 0.00295 2.08639 R5 1.82838 -0.00072 -0.00050 -0.00067 -0.00118 1.82720 R6 2.27858 0.00071 0.00320 -0.00139 0.00182 2.28039 R7 2.90249 -0.00056 -0.00597 -0.00172 -0.00769 2.89479 R8 2.65322 0.00217 0.00332 0.00429 0.00761 2.66083 R9 2.08122 0.00125 -0.00010 0.00323 0.00313 2.08435 R10 2.08342 0.00096 0.00097 0.00199 0.00296 2.08638 R11 1.82838 -0.00071 -0.00050 -0.00067 -0.00117 1.82720 A1 1.93400 -0.00196 0.00140 -0.00849 -0.00710 1.92690 A2 1.97264 -0.00041 -0.00003 -0.00822 -0.00828 1.96437 A3 1.94201 0.00122 -0.00230 0.00855 0.00626 1.94827 A4 1.86660 0.00121 0.00204 0.00636 0.00836 1.87495 A5 1.88809 0.00046 0.00050 0.00303 0.00354 1.89163 A6 1.85602 -0.00041 -0.00145 -0.00058 -0.00206 1.85396 A7 1.89913 -0.00091 -0.00211 -0.00404 -0.00615 1.89297 A8 2.14863 -0.00092 -0.00066 -0.00367 -0.00443 2.14420 A9 1.98597 0.00183 0.00155 0.00726 0.00872 1.99469 A10 2.14858 -0.00091 -0.00066 -0.00366 -0.00441 2.14417 A11 1.93396 -0.00196 0.00140 -0.00848 -0.00708 1.92687 A12 1.86652 0.00120 0.00203 0.00636 0.00835 1.87486 A13 1.88821 0.00046 0.00050 0.00302 0.00353 1.89174 A14 1.97261 -0.00041 -0.00003 -0.00820 -0.00826 1.96435 A15 1.94203 0.00122 -0.00230 0.00854 0.00625 1.94828 A16 1.85606 -0.00041 -0.00145 -0.00060 -0.00208 1.85398 A17 1.89914 -0.00091 -0.00211 -0.00404 -0.00615 1.89298 D1 -2.53884 -0.00024 0.00170 -0.02544 -0.02377 -2.56261 D2 -0.44403 -0.00037 0.00523 -0.02892 -0.02368 -0.46770 D3 1.64288 -0.00031 0.00164 -0.02927 -0.02762 1.61526 D4 0.15645 -0.00051 -0.01266 -0.00259 -0.01525 0.14120 D5 -2.98910 -0.00087 -0.00607 -0.02181 -0.02787 -3.01697 D6 -2.00059 0.00042 -0.01473 0.00862 -0.00611 -2.00670 D7 1.13704 0.00006 -0.00814 -0.01060 -0.01873 1.11831 D8 2.28970 0.00007 -0.01430 0.00467 -0.00964 2.28006 D9 -0.85585 -0.00029 -0.00771 -0.01454 -0.02226 -0.87811 D10 2.98785 0.00086 0.00605 0.02169 0.02774 3.01559 D11 -1.13842 -0.00006 0.00812 0.01051 0.01863 -1.11979 D12 0.85453 0.00029 0.00768 0.01444 0.02213 0.87666 D13 -0.15770 0.00051 0.01264 0.00247 0.01511 -0.14259 D14 1.99921 -0.00042 0.01472 -0.00870 0.00601 2.00522 D15 -2.29102 -0.00007 0.01427 -0.00478 0.00951 -2.28151 D16 2.53885 0.00024 -0.00171 0.02538 0.02370 2.56256 D17 0.44420 0.00037 -0.00523 0.02885 0.02360 0.46780 D18 -1.64274 0.00031 -0.00164 0.02920 0.02755 -1.61519 Item Value Threshold Converged? Maximum Force 0.002174 0.002500 YES RMS Force 0.000945 0.001667 YES Maximum Displacement 0.040670 0.010000 NO RMS Displacement 0.015758 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408050 0.000000 3 C 1.531832 2.415165 0.000000 4 O 2.410047 2.699727 1.206731 0.000000 5 C 2.573604 3.792799 1.531859 2.410050 0.000000 6 O 3.792693 4.819048 2.415164 2.699780 1.408051 7 H 1.102988 2.095316 2.138954 3.061097 2.825505 8 H 1.104069 2.085073 2.152250 3.151716 2.734850 9 H 1.944144 0.966914 3.187708 3.537915 4.470202 10 H 2.826125 4.130973 2.138909 3.060570 1.102989 11 H 2.734359 4.008576 2.152348 3.152158 1.104064 12 H 4.470332 5.592505 3.187705 3.537731 1.944149 6 7 8 9 10 6 O 0.000000 7 H 4.130879 0.000000 8 H 4.008314 1.765227 0.000000 9 H 5.592480 2.185990 2.545088 0.000000 10 H 2.095307 2.630027 3.085198 4.619195 0.000000 11 H 2.085077 3.083227 2.432036 4.667773 1.765240 12 H 0.966914 4.619289 4.668112 6.296067 2.186000 11 12 11 H 0.000000 12 H 2.545071 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 6 0 -1.286783 -0.685895 0.020533 2 8 0 -2.409546 0.150439 -0.129641 3 6 0 -0.000006 0.145072 0.034997 4 8 0 -0.000011 1.351227 0.072284 5 6 0 1.286821 -0.685879 0.021248 6 8 0 2.409501 0.150352 -0.130123 7 1 0 -1.314911 -1.267591 0.957241 8 1 0 -1.216027 -1.423053 -0.798344 9 1 0 -3.148000 -0.237700 0.359193 10 1 0 1.315116 -1.266367 0.958701 11 1 0 1.216008 -1.424074 -0.796684 12 1 0 3.148067 -0.237141 0.359052 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6154743 1.9746483 1.6821141 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.8841185786 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) = -343.545404964 A.U. after 11 cycles Convg = 0.3008D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000932129 RMS 0.000316684 Step number 11 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 9.31D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00192 0.00705 0.01390 0.01464 0.02068 Eigenvalues --- 0.06583 0.06895 0.07969 0.08160 0.11125 Eigenvalues --- 0.11395 0.14030 0.14990 0.16000 0.16728 Eigenvalues --- 0.21730 0.22014 0.24452 0.24996 0.30158 Eigenvalues --- 0.34516 0.34622 0.34670 0.35346 0.38608 Eigenvalues --- 0.42043 0.46244 0.51350 0.52176 1.02880 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.37214 -0.31979 -0.09507 0.04272 Cosine: 0.992 > 0.500 Length: 0.951 GDIIS step was calculated using 4 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01740228 RMS(Int)= 0.00065084 Iteration 2 RMS(Cart)= 0.00067690 RMS(Int)= 0.00001794 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001793 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66083 -0.00012 0.00454 0.00071 0.00525 2.66607 R2 2.89474 0.00093 -0.00509 0.00302 -0.00207 2.89268 R3 2.08435 0.00017 0.00119 0.00123 0.00241 2.08676 R4 2.08639 0.00009 0.00143 0.00078 0.00221 2.08859 R5 1.82720 0.00009 -0.00058 -0.00000 -0.00058 1.82663 R6 2.28039 -0.00031 0.00193 -0.00034 0.00159 2.28198 R7 2.89479 0.00093 -0.00511 0.00300 -0.00211 2.89268 R8 2.66083 -0.00012 0.00454 0.00071 0.00525 2.66608 R9 2.08435 0.00017 0.00118 0.00122 0.00240 2.08675 R10 2.08638 0.00009 0.00144 0.00078 0.00222 2.08859 R11 1.82720 0.00009 -0.00058 -0.00000 -0.00058 1.82663 A1 1.92690 -0.00054 -0.00318 -0.00496 -0.00813 1.91877 A2 1.96437 0.00019 -0.00362 -0.00039 -0.00399 1.96038 A3 1.94827 0.00017 0.00163 0.00310 0.00475 1.95302 A4 1.87495 0.00004 0.00419 0.00018 0.00434 1.87930 A5 1.89163 0.00025 0.00228 0.00277 0.00504 1.89667 A6 1.85396 -0.00009 -0.00091 -0.00047 -0.00142 1.85254 A7 1.89297 -0.00041 -0.00357 -0.00412 -0.00769 1.88529 A8 2.14420 -0.00014 -0.00280 -0.00132 -0.00415 2.14005 A9 1.99469 0.00028 0.00561 0.00276 0.00835 2.00304 A10 2.14417 -0.00014 -0.00279 -0.00131 -0.00413 2.14004 A11 1.92687 -0.00054 -0.00317 -0.00495 -0.00811 1.91877 A12 1.87486 0.00004 0.00418 0.00018 0.00434 1.87920 A13 1.89174 0.00025 0.00228 0.00277 0.00504 1.89678 A14 1.96435 0.00019 -0.00361 -0.00040 -0.00398 1.96037 A15 1.94828 0.00017 0.00163 0.00309 0.00474 1.95302 A16 1.85398 -0.00009 -0.00091 -0.00048 -0.00143 1.85255 A17 1.89298 -0.00041 -0.00357 -0.00411 -0.00769 1.88529 D1 -2.56261 -0.00033 -0.01603 -0.04473 -0.06077 -2.62338 D2 -0.46770 -0.00053 -0.01530 -0.04821 -0.06349 -0.53120 D3 1.61526 -0.00040 -0.01783 -0.04692 -0.06475 1.55051 D4 0.14120 -0.00023 0.00204 -0.01535 -0.01332 0.12788 D5 -3.01697 -0.00009 0.00005 -0.00675 -0.00671 -3.02368 D6 -2.00670 -0.00016 0.00567 -0.01192 -0.00621 -2.01292 D7 1.11831 -0.00001 0.00369 -0.00332 0.00040 1.11871 D8 2.28006 -0.00020 0.00355 -0.01283 -0.00931 2.27075 D9 -0.87811 -0.00005 0.00156 -0.00423 -0.00269 -0.88081 D10 3.01559 0.00008 -0.00009 0.00660 0.00652 3.02211 D11 -1.11979 0.00001 -0.00371 0.00318 -0.00057 -1.12036 D12 0.87666 0.00005 -0.00160 0.00408 0.00250 0.87917 D13 -0.14259 0.00022 -0.00208 0.01520 0.01313 -0.12945 D14 2.00522 0.00015 -0.00570 0.01178 0.00605 2.01126 D15 -2.28151 0.00019 -0.00359 0.01268 0.00911 -2.27240 D16 2.56256 0.00033 0.01600 0.04461 0.06063 2.62318 D17 0.46780 0.00053 0.01526 0.04809 0.06334 0.53114 D18 -1.61519 0.00040 0.01780 0.04682 0.06462 -1.55057 Item Value Threshold Converged? Maximum Force 0.000932 0.002500 YES RMS Force 0.000317 0.001667 YES Maximum Displacement 0.050326 0.010000 NO RMS Displacement 0.017548 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410826 0.000000 3 C 1.530738 2.409651 0.000000 4 O 2.407087 2.684702 1.207571 0.000000 5 C 2.578660 3.793552 1.530741 2.407083 0.000000 6 O 3.793460 4.808799 2.409652 2.684792 1.410828 7 H 1.104264 2.096005 2.142204 3.064665 2.836843 8 H 1.105236 2.091687 2.155910 3.151445 2.748688 9 H 1.941248 0.966608 3.192912 3.545412 4.477270 10 H 2.837523 4.138929 2.142132 3.064071 1.104262 11 H 2.748116 4.023026 2.155990 3.151934 1.105237 12 H 4.477394 5.593774 3.192878 3.545209 1.941256 6 7 8 9 10 6 O 0.000000 7 H 4.138872 0.000000 8 H 4.022759 1.766240 0.000000 9 H 5.593782 2.191546 2.522189 0.000000 10 H 2.095998 2.648744 3.103341 4.639292 0.000000 11 H 2.091690 3.101132 2.455604 4.675569 1.766243 12 H 0.966609 4.639349 4.675956 6.312598 2.191532 11 12 11 H 0.000000 12 H 2.522222 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 6 0 -1.289312 -0.689223 0.018330 2 8 0 -2.404416 0.163761 -0.120925 3 6 0 0.000000 0.135727 0.035318 4 8 0 -0.000019 1.342809 0.069724 5 6 0 1.289347 -0.689192 0.019140 6 8 0 2.404383 0.163659 -0.121492 7 1 0 -1.324267 -1.275990 0.953146 8 1 0 -1.227822 -1.424941 -0.804157 9 1 0 -3.156277 -0.252340 0.321678 10 1 0 1.324477 -1.274613 0.954791 11 1 0 1.227781 -1.426088 -0.802286 12 1 0 3.156321 -0.251731 0.321647 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6545279 1.9788474 1.6849708 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.9488328346 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -343.545564929 A.U. after 11 cycles Convg = 0.6839D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001704926 RMS 0.000637665 Step number 12 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 1.58D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00212 0.01390 0.01464 0.02280 Eigenvalues --- 0.06627 0.07091 0.07965 0.08169 0.11352 Eigenvalues --- 0.11478 0.14002 0.15190 0.16000 0.17304 Eigenvalues --- 0.21909 0.22001 0.24999 0.28340 0.30145 Eigenvalues --- 0.34516 0.34622 0.34688 0.38249 0.38609 Eigenvalues --- 0.42043 0.50092 0.51350 0.70525 1.11514 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.60521 0.29053 -0.84327 -0.10225 0.04977 Cosine: 0.807 > 0.500 Length: 0.725 GDIIS step was calculated using 5 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.05045308 RMS(Int)= 0.00595179 Iteration 2 RMS(Cart)= 0.00637971 RMS(Int)= 0.00010937 Iteration 3 RMS(Cart)= 0.00006597 RMS(Int)= 0.00009769 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009769 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66607 -0.00170 0.01170 0.00181 0.01351 2.67958 R2 2.89268 0.00098 -0.01023 0.00412 -0.00611 2.88657 R3 2.08676 -0.00047 0.00430 0.00225 0.00655 2.09331 R4 2.08859 -0.00059 0.00429 0.00129 0.00558 2.09417 R5 1.82663 0.00078 -0.00153 0.00062 -0.00091 1.82572 R6 2.28198 -0.00161 0.00378 -0.00036 0.00342 2.28540 R7 2.89268 0.00098 -0.01030 0.00408 -0.00622 2.88646 R8 2.66608 -0.00170 0.01170 0.00181 0.01351 2.67959 R9 2.08675 -0.00047 0.00429 0.00225 0.00653 2.09329 R10 2.08859 -0.00059 0.00430 0.00130 0.00561 2.09420 R11 1.82663 0.00078 -0.00152 0.00062 -0.00091 1.82572 A1 1.91877 0.00056 -0.01198 -0.00979 -0.02174 1.89703 A2 1.96038 0.00027 -0.01043 -0.00084 -0.01121 1.94917 A3 1.95302 -0.00023 0.00785 0.00646 0.01443 1.96745 A4 1.87930 -0.00046 0.01120 0.00134 0.01232 1.89161 A5 1.89667 -0.00040 0.00727 0.00359 0.01086 1.90753 A6 1.85254 0.00022 -0.00277 -0.00040 -0.00330 1.84924 A7 1.88529 0.00033 -0.01147 -0.00784 -0.01931 1.86598 A8 2.14005 0.00057 -0.00773 -0.00285 -0.01060 2.12945 A9 2.00304 -0.00113 0.01544 0.00574 0.02116 2.02421 A10 2.14004 0.00057 -0.00770 -0.00283 -0.01054 2.12950 A11 1.91877 0.00056 -0.01195 -0.00975 -0.02168 1.89709 A12 1.87920 -0.00046 0.01118 0.00133 0.01229 1.89149 A13 1.89678 -0.00040 0.00727 0.00359 0.01086 1.90764 A14 1.96037 0.00027 -0.01041 -0.00084 -0.01119 1.94918 A15 1.95302 -0.00024 0.00784 0.00645 0.01441 1.96743 A16 1.85255 0.00022 -0.00279 -0.00041 -0.00334 1.84921 A17 1.88529 0.00033 -0.01147 -0.00783 -0.01930 1.86599 D1 -2.62338 -0.00061 -0.06629 -0.12137 -0.18786 -2.81124 D2 -0.53120 -0.00063 -0.06731 -0.12690 -0.19402 -0.72522 D3 1.55051 -0.00033 -0.07257 -0.12349 -0.19606 1.35444 D4 0.12788 0.00008 -0.01216 -0.02399 -0.03617 0.09171 D5 -3.02368 0.00006 -0.01685 -0.01696 -0.03383 -3.05751 D6 -2.01292 -0.00030 0.00073 -0.01783 -0.01697 -2.02989 D7 1.11871 -0.00032 -0.00396 -0.01080 -0.01463 1.10408 D8 2.27075 -0.00011 -0.00525 -0.01987 -0.02523 2.24553 D9 -0.88081 -0.00014 -0.00993 -0.01284 -0.02288 -0.90369 D10 3.02211 -0.00006 0.01663 0.01659 0.03325 3.05535 D11 -1.12036 0.00032 0.00378 0.01045 0.01409 -1.10627 D12 0.87917 0.00013 0.00971 0.01247 0.02229 0.90146 D13 -0.12945 -0.00008 0.01194 0.02363 0.03559 -0.09387 D14 2.01126 0.00030 -0.00091 0.01748 0.01644 2.02770 D15 -2.27240 0.00011 0.00502 0.01950 0.02463 -2.24776 D16 2.62318 0.00060 0.06614 0.12107 0.18741 2.81059 D17 0.53114 0.00063 0.06714 0.12659 0.19354 0.72467 D18 -1.55057 0.00033 0.07242 0.12321 0.19564 -1.35494 Item Value Threshold Converged? Maximum Force 0.001705 0.002500 YES RMS Force 0.000638 0.001667 YES Maximum Displacement 0.136919 0.010000 NO RMS Displacement 0.051543 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417973 0.000000 3 C 1.527506 2.394202 0.000000 4 O 2.398800 2.644320 1.209384 0.000000 5 C 2.590443 3.793819 1.527448 2.398778 0.000000 6 O 3.793788 4.779991 2.394211 2.644500 1.417979 7 H 1.107731 2.097187 2.151163 3.074368 2.858862 8 H 1.108189 2.110187 2.163324 3.148095 2.787445 9 H 1.934197 0.966129 3.204394 3.560610 4.493189 10 H 2.859724 4.149635 2.151014 3.073567 1.107719 11 H 2.786628 4.064585 2.163360 3.148743 1.108203 12 H 4.493292 5.593176 3.204305 3.560428 1.934215 6 7 8 9 10 6 O 0.000000 7 H 4.149729 0.000000 8 H 4.064324 1.769173 0.000000 9 H 5.593251 2.221388 2.453238 0.000000 10 H 2.097190 2.682362 3.148131 4.686830 0.000000 11 H 2.110187 3.145184 2.524462 4.695273 1.769153 12 H 0.966129 4.686743 4.695777 6.349516 2.221257 11 12 11 H 0.000000 12 H 2.453432 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 6 0 -1.295212 -0.698033 0.011588 2 8 0 -2.389993 0.197797 -0.086348 3 6 0 0.000016 0.111566 0.026015 4 8 0 -0.000043 1.320612 0.054558 5 6 0 1.295230 -0.697964 0.012695 6 8 0 2.389998 0.197675 -0.087197 7 1 0 -1.341074 -1.300277 0.940171 8 1 0 -1.262288 -1.426681 -0.822721 9 1 0 -3.174760 -0.284524 0.205046 10 1 0 1.341286 -1.298428 0.942407 11 1 0 1.262172 -1.428240 -0.820203 12 1 0 3.174756 -0.283925 0.205417 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7577420 1.9922790 1.6935649 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.1965624599 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) = -343.545741517 A.U. after 13 cycles Convg = 0.2100D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005725566 RMS 0.002190098 Step number 13 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.67D-01 RLast= 4.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00188 0.00202 0.01390 0.01464 0.02267 Eigenvalues --- 0.06741 0.07198 0.07958 0.08150 0.11237 Eigenvalues --- 0.11375 0.13924 0.15148 0.16000 0.17291 Eigenvalues --- 0.21845 0.21966 0.24999 0.28143 0.30664 Eigenvalues --- 0.34516 0.34622 0.34689 0.38605 0.38644 Eigenvalues --- 0.42043 0.50268 0.51350 0.76269 1.16751 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.73479 0.26521 Cosine: 0.992 > 0.970 Length: 1.008 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01816282 RMS(Int)= 0.00012864 Iteration 2 RMS(Cart)= 0.00022261 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67958 -0.00572 -0.00358 0.00023 -0.00335 2.67623 R2 2.88657 0.00152 0.00162 0.00007 0.00169 2.88826 R3 2.09331 -0.00216 -0.00174 0.00073 -0.00100 2.09230 R4 2.09417 -0.00232 -0.00148 0.00036 -0.00112 2.09305 R5 1.82572 0.00239 0.00024 0.00066 0.00090 1.82662 R6 2.28540 -0.00419 -0.00091 0.00002 -0.00088 2.28452 R7 2.88646 0.00155 0.00165 0.00006 0.00171 2.88817 R8 2.67959 -0.00573 -0.00358 0.00023 -0.00335 2.67624 R9 2.09329 -0.00215 -0.00173 0.00073 -0.00100 2.09229 R10 2.09420 -0.00233 -0.00149 0.00036 -0.00113 2.09307 R11 1.82572 0.00238 0.00024 0.00066 0.00090 1.82662 A1 1.89703 0.00380 0.00577 -0.00101 0.00475 1.90178 A2 1.94917 0.00053 0.00297 0.00012 0.00309 1.95226 A3 1.96745 -0.00184 -0.00383 0.00109 -0.00275 1.96470 A4 1.89161 -0.00204 -0.00327 0.00141 -0.00183 1.88978 A5 1.90753 -0.00168 -0.00288 -0.00115 -0.00403 1.90350 A6 1.84924 0.00101 0.00087 -0.00043 0.00046 1.84970 A7 1.86598 0.00206 0.00512 -0.00239 0.00273 1.86871 A8 2.12945 0.00232 0.00281 0.00028 0.00310 2.13255 A9 2.02421 -0.00463 -0.00561 -0.00058 -0.00619 2.01802 A10 2.12950 0.00231 0.00280 0.00029 0.00309 2.13259 A11 1.89709 0.00380 0.00575 -0.00100 0.00474 1.90183 A12 1.89149 -0.00203 -0.00326 0.00139 -0.00184 1.88965 A13 1.90764 -0.00168 -0.00288 -0.00114 -0.00402 1.90361 A14 1.94918 0.00053 0.00297 0.00012 0.00308 1.95226 A15 1.96743 -0.00184 -0.00382 0.00109 -0.00274 1.96468 A16 1.84921 0.00101 0.00089 -0.00043 0.00047 1.84967 A17 1.86599 0.00206 0.00512 -0.00239 0.00273 1.86873 D1 -2.81124 -0.00090 0.04982 -0.06354 -0.01369 -2.82493 D2 -0.72522 -0.00063 0.05146 -0.06238 -0.01095 -0.73617 D3 1.35444 -0.00023 0.05200 -0.06210 -0.01010 1.34434 D4 0.09171 0.00077 0.00959 -0.03309 -0.02350 0.06821 D5 -3.05751 0.00074 0.00897 -0.03330 -0.02433 -3.08184 D6 -2.02989 -0.00093 0.00450 -0.03348 -0.02899 -2.05888 D7 1.10408 -0.00095 0.00388 -0.03369 -0.02982 1.07426 D8 2.24553 -0.00013 0.00669 -0.03312 -0.02642 2.21911 D9 -0.90369 -0.00016 0.00607 -0.03334 -0.02725 -0.93095 D10 3.05535 -0.00074 -0.00882 0.03303 0.02421 3.07957 D11 -1.10627 0.00095 -0.00374 0.03341 0.02969 -1.07658 D12 0.90146 0.00015 -0.00591 0.03305 0.02713 0.92858 D13 -0.09387 -0.00077 -0.00944 0.03282 0.02338 -0.07049 D14 2.02770 0.00092 -0.00436 0.03320 0.02885 2.05656 D15 -2.24776 0.00013 -0.00653 0.03284 0.02629 -2.22147 D16 2.81059 0.00090 -0.04970 0.06337 0.01364 2.82423 D17 0.72467 0.00063 -0.05133 0.06223 0.01093 0.73560 D18 -1.35494 0.00023 -0.05188 0.06194 0.01006 -1.34487 Item Value Threshold Converged? Maximum Force 0.005726 0.002500 NO RMS Force 0.002190 0.001667 NO Maximum Displacement 0.061476 0.010000 NO RMS Displacement 0.018139 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416198 0.000000 3 C 1.528401 2.397594 0.000000 4 O 2.401234 2.652707 1.208915 0.000000 5 C 2.586942 3.794445 1.528352 2.401215 0.000000 6 O 3.794427 4.790260 2.397602 2.652851 1.416204 7 H 1.107200 2.097373 2.150184 3.083703 2.838691 8 H 1.107594 2.106276 2.160681 3.139722 2.789316 9 H 1.934830 0.966607 3.210406 3.574633 4.491791 10 H 2.839601 4.129730 2.150036 3.082870 1.107190 11 H 2.788434 4.070375 2.160731 3.140427 1.107606 12 H 4.491905 5.600280 3.210313 3.574417 1.934846 6 7 8 9 10 6 O 0.000000 7 H 4.129845 0.000000 8 H 4.070147 1.768580 0.000000 9 H 5.600368 2.227891 2.447690 0.000000 10 H 2.097371 2.642067 3.135016 4.663354 0.000000 11 H 2.106280 3.131876 2.532353 4.698440 1.768564 12 H 0.966606 4.663261 4.699014 6.352328 2.227743 11 12 11 H 0.000000 12 H 2.447903 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 6 0 -1.293468 -0.695509 0.004189 2 8 0 -2.395125 0.191713 -0.065132 3 6 0 0.000014 0.118613 0.015009 4 8 0 -0.000027 1.327293 0.038868 5 6 0 1.293473 -0.695469 0.005348 6 8 0 2.395135 0.191594 -0.066026 7 1 0 -1.320930 -1.315922 0.920827 8 1 0 -1.266259 -1.406574 -0.844582 9 1 0 -3.176170 -0.303210 0.216558 10 1 0 1.321135 -1.314018 0.923226 11 1 0 1.266092 -1.408279 -0.841966 12 1 0 3.176158 -0.302609 0.216981 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7567612 1.9884855 1.6894000 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.1175323810 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) = -343.545994050 A.U. after 11 cycles Convg = 0.9037D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004943776 RMS 0.001764874 Step number 14 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.78D+00 RLast= 9.81D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00072 0.00256 0.01390 0.01464 0.02399 Eigenvalues --- 0.06718 0.06921 0.07961 0.08101 0.10037 Eigenvalues --- 0.11260 0.13941 0.14823 0.16000 0.16583 Eigenvalues --- 0.21921 0.21973 0.22819 0.24999 0.28951 Eigenvalues --- 0.34271 0.34516 0.34622 0.34779 0.38608 Eigenvalues --- 0.42043 0.43040 0.51350 0.51730 1.00918 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 4.90057 -3.62287 -0.27770 Cosine: 0.996 > 0.840 Length: 1.116 GDIIS step was calculated using 3 of the last 14 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.07238005 RMS(Int)= 0.06406384 Iteration 2 RMS(Cart)= 0.06057878 RMS(Int)= 0.00589300 Iteration 3 RMS(Cart)= 0.00577913 RMS(Int)= 0.00003711 Iteration 4 RMS(Cart)= 0.00002600 RMS(Int)= 0.00003382 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67623 -0.00494 -0.00747 -0.00436 -0.01183 2.66440 R2 2.88826 0.00095 0.00392 -0.00050 0.00342 2.89168 R3 2.09230 -0.00185 -0.00167 0.00057 -0.00111 2.09120 R4 2.09305 -0.00181 -0.00227 -0.00016 -0.00243 2.09062 R5 1.82662 0.00186 0.00262 0.00314 0.00576 1.83238 R6 2.28452 -0.00363 -0.00200 -0.00111 -0.00310 2.28141 R7 2.88817 0.00098 0.00395 -0.00051 0.00344 2.89160 R8 2.67624 -0.00494 -0.00747 -0.00437 -0.01183 2.66441 R9 2.09229 -0.00184 -0.00167 0.00057 -0.00110 2.09118 R10 2.09307 -0.00182 -0.00228 -0.00016 -0.00244 2.09064 R11 1.82662 0.00186 0.00261 0.00314 0.00575 1.83237 A1 1.90178 0.00258 0.01000 -0.01523 -0.00525 1.89653 A2 1.95226 0.00056 0.00714 0.00233 0.00944 1.96170 A3 1.96470 -0.00122 -0.00538 0.01101 0.00555 1.97025 A4 1.88978 -0.00154 -0.00298 0.00155 -0.00146 1.88832 A5 1.90350 -0.00137 -0.01017 -0.00555 -0.01574 1.88776 A6 1.84970 0.00083 0.00070 0.00604 0.00665 1.85635 A7 1.86871 0.00159 0.00424 -0.00730 -0.00306 1.86565 A8 2.13255 0.00188 0.00730 -0.00062 0.00667 2.13922 A9 2.01802 -0.00376 -0.01461 0.00129 -0.01333 2.00468 A10 2.13259 0.00188 0.00729 -0.00059 0.00669 2.13928 A11 1.90183 0.00258 0.00998 -0.01519 -0.00523 1.89661 A12 1.88965 -0.00154 -0.00302 0.00150 -0.00156 1.88809 A13 1.90361 -0.00137 -0.01014 -0.00550 -0.01566 1.88796 A14 1.95226 0.00056 0.00713 0.00231 0.00941 1.96167 A15 1.96468 -0.00122 -0.00536 0.01100 0.00557 1.97025 A16 1.84967 0.00083 0.00071 0.00603 0.00666 1.85633 A17 1.86873 0.00159 0.00424 -0.00729 -0.00305 1.86568 D1 -2.82493 -0.00086 -0.08445 -0.29538 -0.37988 3.07838 D2 -0.73617 -0.00073 -0.07727 -0.30200 -0.37929 -1.11546 D3 1.34434 -0.00011 -0.07507 -0.28499 -0.36000 0.98435 D4 0.06821 0.00057 -0.08135 -0.03541 -0.11679 -0.04857 D5 -3.08184 0.00067 -0.08343 -0.02619 -0.10965 3.09169 D6 -2.05888 -0.00073 -0.09423 -0.03001 -0.12421 -2.18309 D7 1.07426 -0.00063 -0.09631 -0.02080 -0.11708 0.95718 D8 2.21911 -0.00016 -0.08804 -0.03507 -0.12310 2.09601 D9 -0.93095 -0.00006 -0.09012 -0.02585 -0.11597 -1.04691 D10 3.07957 -0.00067 0.08294 0.02523 0.10820 -3.09542 D11 -1.07658 0.00062 0.09576 0.01981 0.11554 -0.96103 D12 0.92858 0.00006 0.08959 0.02484 0.11443 1.04301 D13 -0.07049 -0.00057 0.08086 0.03444 0.11533 0.04484 D14 2.05656 0.00072 0.09368 0.02902 0.12268 2.17923 D15 -2.22147 0.00016 0.08751 0.03406 0.12156 -2.09991 D16 2.82423 0.00085 0.08419 0.29476 0.37900 -3.07995 D17 0.73560 0.00073 0.07708 0.30144 0.37854 1.11413 D18 -1.34487 0.00011 0.07485 0.28446 0.35925 -0.98562 Item Value Threshold Converged? Maximum Force 0.004944 0.002500 NO RMS Force 0.001765 0.001667 NO Maximum Displacement 0.247634 0.010000 NO RMS Displacement 0.102469 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409938 0.000000 3 C 1.530209 2.389621 0.000000 4 O 2.405815 2.651070 1.207272 0.000000 5 C 2.579087 3.782261 1.530170 2.405820 0.000000 6 O 3.782409 4.776161 2.389658 2.651109 1.409943 7 H 1.106613 2.097976 2.150234 3.122259 2.774383 8 H 1.106311 2.103597 2.149593 3.096424 2.813244 9 H 1.929443 0.969655 3.225814 3.610407 4.491380 10 H 2.775822 4.048880 2.150025 3.121017 1.106607 11 H 2.811662 4.099617 2.149710 3.097726 1.106317 12 H 4.491432 5.603870 3.225876 3.610600 1.929463 6 7 8 9 10 6 O 0.000000 7 H 4.049353 0.000000 8 H 4.099586 1.771509 0.000000 9 H 5.603905 2.353515 2.314257 0.000000 10 H 2.097954 2.511205 3.108783 4.643038 0.000000 11 H 2.103609 3.103522 2.592379 4.678451 1.771492 12 H 0.969648 4.642402 4.679232 6.378206 2.353032 11 12 11 H 0.000000 12 H 2.314723 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 6 0 1.289571 -0.694331 0.014636 2 8 0 2.388039 0.187665 -0.043472 3 6 0 -0.000003 0.129380 0.020924 4 8 0 0.000014 1.336617 0.030155 5 6 0 -1.289515 -0.694339 0.012775 6 8 0 -2.388122 0.187710 -0.041939 7 1 0 1.255480 -1.382931 -0.850963 8 1 0 1.296428 -1.331069 0.919313 9 1 0 3.189094 -0.355866 0.012351 10 1 0 -1.255720 -1.380024 -0.855137 11 1 0 -1.295945 -1.334133 0.915304 12 1 0 -3.189112 -0.356175 0.011170 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7206738 2.0002710 1.6950227 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.4558945236 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) = -343.546729457 A.U. after 14 cycles Convg = 0.8611D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002926312 RMS 0.001034740 Step number 15 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.02D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00253 0.01390 0.01464 0.02392 Eigenvalues --- 0.06567 0.06787 0.08014 0.08036 0.09384 Eigenvalues --- 0.11167 0.13905 0.14429 0.16000 0.16065 Eigenvalues --- 0.20562 0.21985 0.22264 0.25000 0.28864 Eigenvalues --- 0.33767 0.34516 0.34622 0.34768 0.38608 Eigenvalues --- 0.42043 0.42852 0.51350 0.51873 1.00354 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.64318 2.36624 -2.00941 Cosine: 0.959 > 0.840 Length: 0.817 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.03232904 RMS(Int)= 0.00144052 Iteration 2 RMS(Cart)= 0.00187132 RMS(Int)= 0.00004344 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00004328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004328 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66440 -0.00140 -0.00252 -0.00512 -0.00764 2.65676 R2 2.89168 0.00062 0.00218 0.00235 0.00453 2.89621 R3 2.09120 -0.00104 -0.00162 -0.00255 -0.00417 2.08702 R4 2.09062 -0.00087 -0.00139 -0.00211 -0.00351 2.08712 R5 1.83238 -0.00050 -0.00024 -0.00075 -0.00099 1.83139 R6 2.28141 -0.00177 -0.00067 -0.00183 -0.00250 2.27892 R7 2.89160 0.00062 0.00221 0.00238 0.00459 2.89619 R8 2.66441 -0.00141 -0.00252 -0.00514 -0.00766 2.65675 R9 2.09118 -0.00103 -0.00162 -0.00254 -0.00416 2.08702 R10 2.09064 -0.00088 -0.00140 -0.00212 -0.00352 2.08712 R11 1.83237 -0.00049 -0.00024 -0.00074 -0.00098 1.83139 A1 1.89653 0.00293 0.01143 0.00180 0.01322 1.90975 A2 1.96170 -0.00047 0.00283 0.00138 0.00422 1.96592 A3 1.97025 -0.00132 -0.00751 -0.00102 -0.00846 1.96179 A4 1.88832 -0.00074 -0.00316 -0.00308 -0.00634 1.88198 A5 1.88776 -0.00084 -0.00249 -0.00289 -0.00539 1.88237 A6 1.85635 0.00035 -0.00145 0.00350 0.00200 1.85835 A7 1.86565 0.00219 0.00659 0.00887 0.01545 1.88111 A8 2.13922 0.00054 0.00384 0.00035 0.00420 2.14342 A9 2.00468 -0.00107 -0.00768 -0.00068 -0.00835 1.99633 A10 2.13928 0.00053 0.00382 0.00033 0.00415 2.14343 A11 1.89661 0.00291 0.01140 0.00176 0.01315 1.90976 A12 1.88809 -0.00074 -0.00314 -0.00309 -0.00634 1.88176 A13 1.88796 -0.00083 -0.00250 -0.00288 -0.00539 1.88257 A14 1.96167 -0.00046 0.00283 0.00139 0.00423 1.96590 A15 1.97025 -0.00132 -0.00750 -0.00101 -0.00843 1.96182 A16 1.85633 0.00035 -0.00144 0.00351 0.00202 1.85835 A17 1.86568 0.00218 0.00658 0.00883 0.01541 1.88109 D1 3.07838 -0.00009 0.10803 -0.01365 0.09433 -3.11048 D2 -1.11546 0.00064 0.11333 -0.01543 0.09799 -1.01747 D3 0.98435 -0.00019 0.10816 -0.01060 0.09753 1.08188 D4 -0.04857 0.00039 -0.00554 0.05349 0.04796 -0.00061 D5 3.09169 0.00056 -0.00976 0.05841 0.04866 3.14035 D6 -2.18309 -0.00035 -0.01393 0.05261 0.03872 -2.14437 D7 0.95718 -0.00018 -0.01815 0.05752 0.03941 0.99659 D8 2.09601 0.00005 -0.00917 0.05157 0.04234 2.13835 D9 -1.04691 0.00022 -0.01339 0.05648 0.04304 -1.00388 D10 -3.09542 -0.00057 0.01005 -0.05848 -0.04845 3.13932 D11 -0.96103 0.00018 0.01843 -0.05761 -0.03923 -1.00026 D12 1.04301 -0.00022 0.01368 -0.05656 -0.04282 1.00019 D13 0.04484 -0.00039 0.00583 -0.05357 -0.04775 -0.00291 D14 2.17923 0.00035 0.01421 -0.05269 -0.03853 2.14070 D15 -2.09991 -0.00005 0.00946 -0.05164 -0.04212 -2.14203 D16 -3.07995 0.00009 -0.10783 0.01373 -0.09404 3.10919 D17 1.11413 -0.00064 -0.11312 0.01554 -0.09766 1.01647 D18 -0.98562 0.00019 -0.10797 0.01067 -0.09726 -1.08289 Item Value Threshold Converged? Maximum Force 0.002926 0.002500 NO RMS Force 0.001035 0.001667 YES Maximum Displacement 0.080663 0.010000 NO RMS Displacement 0.031694 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405895 0.000000 3 C 1.532607 2.399646 0.000000 4 O 2.409585 2.671818 1.205951 0.000000 5 C 2.576241 3.786771 1.532598 2.409587 0.000000 6 O 3.786774 4.798898 2.399643 2.671837 1.405891 7 H 1.104404 2.095604 2.145947 3.108172 2.779707 8 H 1.104455 2.092816 2.146278 3.106737 2.783319 9 H 1.935935 0.969132 3.240015 3.633105 4.497454 10 H 2.781135 4.064367 2.145776 3.106966 1.104406 11 H 2.781861 4.065877 2.146420 3.107936 1.104454 12 H 4.497462 5.624581 3.239985 3.633066 1.935921 6 7 8 9 10 6 O 0.000000 7 H 4.064580 0.000000 8 H 4.065690 1.769578 0.000000 9 H 5.624611 2.329332 2.348432 0.000000 10 H 2.095590 2.527340 3.089668 4.646966 0.000000 11 H 2.092832 3.084653 2.531980 4.659274 1.769578 12 H 0.969131 4.646344 4.659988 6.396650 2.328959 11 12 11 H 0.000000 12 H 2.348798 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 6 0 1.288120 -0.688234 0.002290 2 8 0 2.399446 0.172866 0.000867 3 6 0 -0.000005 0.142197 0.000903 4 8 0 0.000004 1.348147 -0.000479 5 6 0 -1.288120 -0.688233 0.000541 6 8 0 -2.399452 0.172852 0.002274 7 1 0 1.263497 -1.351971 -0.880068 8 1 0 1.266173 -1.345656 0.889497 9 1 0 3.198333 -0.375061 -0.026930 10 1 0 -1.263838 -1.349155 -0.883940 11 1 0 -1.265803 -1.348481 0.885637 12 1 0 -3.198317 -0.374978 -0.027891 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7186884 1.9879252 1.6851027 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.2393783218 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) = -343.546875604 A.U. after 11 cycles Convg = 0.8271D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000790094 RMS 0.000315715 Step number 16 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.20D-01 RLast= 2.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00195 0.00253 0.01390 0.01464 0.02385 Eigenvalues --- 0.06712 0.06857 0.08013 0.08113 0.09748 Eigenvalues --- 0.11246 0.13954 0.14956 0.16000 0.16891 Eigenvalues --- 0.21447 0.22006 0.22571 0.25000 0.30501 Eigenvalues --- 0.34516 0.34582 0.34623 0.34993 0.38608 Eigenvalues --- 0.42043 0.42896 0.51350 0.51756 1.00639 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.211 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.79287 0.22717 -0.47516 0.31615 0.13896 Cosine: 0.703 > 0.500 Length: 0.679 GDIIS step was calculated using 5 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00410942 RMS(Int)= 0.00000900 Iteration 2 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65676 0.00017 0.00100 0.00037 0.00136 2.65812 R2 2.89621 -0.00079 -0.00079 -0.00138 -0.00217 2.89404 R3 2.08702 0.00036 0.00039 0.00047 0.00086 2.08788 R4 2.08712 0.00046 0.00041 0.00056 0.00098 2.08810 R5 1.83139 -0.00046 0.00003 -0.00094 -0.00090 1.83049 R6 2.27892 0.00032 0.00038 0.00021 0.00059 2.27950 R7 2.89619 -0.00079 -0.00079 -0.00138 -0.00217 2.89402 R8 2.65675 0.00017 0.00100 0.00037 0.00137 2.65812 R9 2.08702 0.00036 0.00039 0.00047 0.00086 2.08789 R10 2.08712 0.00046 0.00041 0.00057 0.00098 2.08810 R11 1.83139 -0.00046 0.00003 -0.00093 -0.00090 1.83049 A1 1.90975 -0.00056 -0.00199 0.00164 -0.00035 1.90940 A2 1.96592 -0.00000 -0.00053 -0.00119 -0.00172 1.96419 A3 1.96179 0.00039 0.00111 -0.00001 0.00110 1.96289 A4 1.88198 0.00029 0.00041 0.00110 0.00152 1.88350 A5 1.88237 0.00008 0.00113 0.00013 0.00126 1.88362 A6 1.85835 -0.00018 -0.00003 -0.00165 -0.00167 1.85668 A7 1.88111 -0.00053 -0.00182 -0.00008 -0.00191 1.87920 A8 2.14342 0.00019 -0.00067 0.00057 -0.00010 2.14332 A9 1.99633 -0.00038 0.00134 -0.00113 0.00021 1.99654 A10 2.14343 0.00019 -0.00067 0.00056 -0.00011 2.14332 A11 1.90976 -0.00056 -0.00198 0.00162 -0.00035 1.90941 A12 1.88176 0.00029 0.00041 0.00109 0.00151 1.88327 A13 1.88257 0.00009 0.00112 0.00016 0.00128 1.88384 A14 1.96590 -0.00000 -0.00053 -0.00119 -0.00173 1.96417 A15 1.96182 0.00039 0.00110 -0.00000 0.00110 1.96292 A16 1.85835 -0.00018 -0.00003 -0.00165 -0.00168 1.85668 A17 1.88109 -0.00053 -0.00181 -0.00008 -0.00189 1.87920 D1 -3.11048 -0.00007 0.00519 -0.00514 0.00007 -3.11041 D2 -1.01747 -0.00009 0.00405 -0.00340 0.00064 -1.01684 D3 1.08188 -0.00005 0.00443 -0.00641 -0.00199 1.07989 D4 -0.00061 -0.00013 0.00345 0.00124 0.00469 0.00408 D5 3.14035 -0.00008 0.00350 0.00141 0.00491 -3.13792 D6 -2.14437 0.00004 0.00504 0.00101 0.00605 -2.13832 D7 0.99659 0.00009 0.00510 0.00118 0.00628 1.00287 D8 2.13835 0.00006 0.00429 0.00231 0.00661 2.14495 D9 -1.00388 0.00011 0.00435 0.00248 0.00683 -0.99705 D10 3.13932 0.00008 -0.00344 -0.00161 -0.00505 3.13426 D11 -1.00026 -0.00009 -0.00503 -0.00140 -0.00643 -1.00669 D12 1.00019 -0.00011 -0.00428 -0.00270 -0.00698 0.99321 D13 -0.00291 0.00013 -0.00339 -0.00144 -0.00483 -0.00774 D14 2.14070 -0.00004 -0.00498 -0.00123 -0.00621 2.13449 D15 -2.14203 -0.00006 -0.00423 -0.00253 -0.00676 -2.14879 D16 3.10919 0.00007 -0.00518 0.00514 -0.00006 3.10913 D17 1.01647 0.00009 -0.00405 0.00343 -0.00061 1.01586 D18 -1.08289 0.00005 -0.00442 0.00643 0.00202 -1.08087 Item Value Threshold Converged? Maximum Force 0.000790 0.002500 YES RMS Force 0.000316 0.001667 YES Maximum Displacement 0.011412 0.010000 NO RMS Displacement 0.004110 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406616 0.000000 3 C 1.531457 2.398969 0.000000 4 O 2.408741 2.670587 1.206262 0.000000 5 C 2.574483 3.785446 1.531450 2.408738 0.000000 6 O 3.785439 4.797476 2.398965 2.670601 1.406614 7 H 1.104860 2.095412 2.146422 3.107084 2.782501 8 H 1.104973 2.094606 2.146599 3.109167 2.780077 9 H 1.934946 0.968655 3.238018 3.631173 4.494736 10 H 2.783992 4.068218 2.146244 3.105817 1.104861 11 H 2.778577 4.062973 2.146756 3.110414 1.104973 12 H 4.494750 5.622146 3.237995 3.631126 1.934944 6 7 8 9 10 6 O 0.000000 7 H 4.068426 0.000000 8 H 4.062750 1.769251 0.000000 9 H 5.622162 2.326871 2.347878 0.000000 10 H 2.095399 2.534781 3.090265 4.649874 0.000000 11 H 2.094624 3.085050 2.526216 4.654046 1.769250 12 H 0.968655 4.649237 4.654767 6.393013 2.326517 11 12 11 H 0.000000 12 H 2.348245 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 6 0 -1.287241 -0.688296 -0.000637 2 8 0 -2.398738 0.173748 -0.005123 3 6 0 0.000004 0.141378 0.001400 4 8 0 -0.000000 1.347639 0.003449 5 6 0 1.287242 -0.688293 0.001187 6 8 0 2.398737 0.173728 -0.006581 7 1 0 -1.267209 -1.348933 0.884729 8 1 0 -1.263288 -1.350980 -0.884516 9 1 0 -3.196510 -0.374971 0.022451 10 1 0 1.267567 -1.345985 0.888753 11 1 0 1.262923 -1.353913 -0.880473 12 1 0 3.196503 -0.374871 0.023407 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7190226 1.9893583 1.6861367 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.2710391613 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) = -343.546883273 A.U. after 14 cycles Convg = 0.2565D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000344553 RMS 0.000146298 Step number 17 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.22D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00201 0.00244 0.01390 0.01463 0.02374 Eigenvalues --- 0.06708 0.06853 0.07815 0.08007 0.10443 Eigenvalues --- 0.11251 0.13955 0.15248 0.16000 0.17108 Eigenvalues --- 0.21169 0.22001 0.22513 0.25000 0.28235 Eigenvalues --- 0.33527 0.34516 0.34622 0.34811 0.38608 Eigenvalues --- 0.42043 0.43012 0.51350 0.51685 1.01228 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.314 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.33753 -0.40866 0.14383 -0.25222 0.11298 DIIS coeff's: 0.04964 0.01830 -0.00332 0.00192 Cosine: 0.977 > 0.500 Length: 0.635 GDIIS step was calculated using 9 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00506435 RMS(Int)= 0.00005524 Iteration 2 RMS(Cart)= 0.00005746 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65812 -0.00019 -0.00030 0.00001 -0.00028 2.65783 R2 2.89404 -0.00032 -0.00057 -0.00013 -0.00070 2.89333 R3 2.08788 0.00011 0.00022 0.00016 0.00038 2.08826 R4 2.08810 0.00013 0.00018 0.00009 0.00028 2.08837 R5 1.83049 0.00004 0.00010 -0.00001 0.00009 1.83058 R6 2.27950 -0.00007 -0.00000 -0.00010 -0.00010 2.27940 R7 2.89402 -0.00032 -0.00057 -0.00012 -0.00069 2.89333 R8 2.65812 -0.00018 -0.00029 0.00001 -0.00028 2.65783 R9 2.08789 0.00011 0.00022 0.00017 0.00038 2.08827 R10 2.08810 0.00013 0.00018 0.00009 0.00028 2.08837 R11 1.83049 0.00004 0.00010 -0.00001 0.00009 1.83058 A1 1.90940 -0.00034 -0.00074 -0.00003 -0.00077 1.90864 A2 1.96419 0.00012 0.00006 0.00017 0.00023 1.96442 A3 1.96289 0.00020 0.00088 0.00014 0.00102 1.96391 A4 1.88350 0.00004 0.00027 -0.00034 -0.00007 1.88343 A5 1.88362 0.00003 -0.00043 0.00025 -0.00019 1.88344 A6 1.85668 -0.00004 -0.00004 -0.00021 -0.00026 1.85642 A7 1.87920 -0.00022 -0.00101 0.00039 -0.00062 1.87858 A8 2.14332 0.00014 0.00039 0.00003 0.00042 2.14374 A9 1.99654 -0.00029 -0.00077 -0.00006 -0.00084 1.99571 A10 2.14332 0.00014 0.00038 0.00003 0.00042 2.14374 A11 1.90941 -0.00034 -0.00073 -0.00004 -0.00077 1.90864 A12 1.88327 0.00004 0.00026 -0.00035 -0.00009 1.88318 A13 1.88384 0.00003 -0.00042 0.00027 -0.00016 1.88368 A14 1.96417 0.00012 0.00005 0.00017 0.00022 1.96439 A15 1.96292 0.00020 0.00088 0.00014 0.00102 1.96393 A16 1.85668 -0.00004 -0.00004 -0.00021 -0.00025 1.85642 A17 1.87920 -0.00022 -0.00100 0.00038 -0.00062 1.87858 D1 -3.11041 -0.00005 -0.01832 0.00018 -0.01813 -3.12854 D2 -1.01684 -0.00016 -0.01844 -0.00015 -0.01860 -1.03543 D3 1.07989 0.00001 -0.01783 -0.00020 -0.01803 1.06186 D4 0.00408 -0.00005 -0.00336 -0.00035 -0.00372 0.00036 D5 -3.13792 -0.00003 -0.00308 -0.00028 -0.00335 -3.14128 D6 -2.13832 -0.00000 -0.00315 -0.00033 -0.00348 -2.14180 D7 1.00287 0.00001 -0.00287 -0.00026 -0.00312 0.99974 D8 2.14495 0.00001 -0.00301 -0.00005 -0.00306 2.14190 D9 -0.99705 0.00002 -0.00272 0.00003 -0.00270 -0.99974 D10 3.13426 0.00003 0.00297 0.00006 0.00303 3.13729 D11 -1.00669 -0.00001 0.00275 0.00003 0.00278 -1.00392 D12 0.99321 -0.00003 0.00261 -0.00025 0.00236 0.99557 D13 -0.00774 0.00004 0.00326 0.00014 0.00339 -0.00435 D14 2.13449 0.00000 0.00304 0.00010 0.00314 2.13763 D15 -2.14879 -0.00001 0.00289 -0.00018 0.00272 -2.14607 D16 3.10913 0.00005 0.01828 -0.00018 0.01810 3.12723 D17 1.01586 0.00016 0.01841 0.00017 0.01859 1.03445 D18 -1.08087 -0.00001 0.01780 0.00022 0.01802 -1.06284 Item Value Threshold Converged? Maximum Force 0.000345 0.002500 YES RMS Force 0.000146 0.001667 YES Maximum Displacement 0.015759 0.010000 NO RMS Displacement 0.005067 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406465 0.000000 3 C 1.531087 2.397890 0.000000 4 O 2.408628 2.669608 1.206207 0.000000 5 C 2.573171 3.783830 1.531083 2.408627 0.000000 6 O 3.783827 4.795338 2.397888 2.669615 1.406464 7 H 1.105062 2.095595 2.146195 3.108049 2.779668 8 H 1.105120 2.095288 2.146243 3.108124 2.779696 9 H 1.934431 0.968703 3.237054 3.630509 4.493003 10 H 2.781297 4.064770 2.146008 3.106676 1.105063 11 H 2.778068 4.062788 2.146424 3.109492 1.105119 12 H 4.493008 5.620075 3.237044 3.630488 1.934428 6 7 8 9 10 6 O 0.000000 7 H 4.065000 0.000000 8 H 4.062546 1.769361 0.000000 9 H 5.620083 2.332996 2.341837 0.000000 10 H 2.095578 2.529925 3.088657 4.649084 0.000000 11 H 2.095305 3.082974 2.526418 4.650576 1.769360 12 H 0.968702 4.648374 4.651318 6.390979 2.332630 11 12 11 H 0.000000 12 H 2.342202 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 6 0 -1.286584 -0.688457 -0.000921 2 8 0 -2.397669 0.173886 -0.001650 3 6 0 0.000001 0.141556 0.000599 4 8 0 -0.000001 1.347762 0.001411 5 6 0 1.286586 -0.688455 0.001069 6 8 0 2.397668 0.173877 -0.003231 7 1 0 -1.264764 -1.350858 0.883335 8 1 0 -1.263401 -1.349777 -0.886025 9 1 0 -3.195491 -0.375424 0.009442 10 1 0 1.265155 -1.347651 0.887729 11 1 0 1.263012 -1.352977 -0.881622 12 1 0 3.195488 -0.375378 0.010425 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7160920 1.9911689 1.6873321 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.3194977078 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) = -343.546890245 A.U. after 9 cycles Convg = 0.2660D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000089798 RMS 0.000036806 Step number 18 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.60D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00193 0.00238 0.01390 0.01462 0.02403 Eigenvalues --- 0.06713 0.06800 0.07654 0.08008 0.10384 Eigenvalues --- 0.11244 0.13952 0.15336 0.16000 0.17006 Eigenvalues --- 0.20425 0.22000 0.22522 0.25000 0.29342 Eigenvalues --- 0.33274 0.34516 0.34622 0.34916 0.38608 Eigenvalues --- 0.42043 0.43031 0.51350 0.51997 1.01028 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.378 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.15586 -0.06680 -0.07783 0.01876 -0.03603 DIIS coeff's: 0.05890 -0.12934 0.05878 0.02201 -0.01608 DIIS coeff's: 0.04277 -0.04388 0.01288 Cosine: 0.947 > 0.500 Length: 1.329 GDIIS step was calculated using 13 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00471658 RMS(Int)= 0.00005063 Iteration 2 RMS(Cart)= 0.00005416 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65783 -0.00006 -0.00014 -0.00003 -0.00017 2.65766 R2 2.89333 -0.00007 -0.00024 -0.00002 -0.00025 2.89308 R3 2.08826 0.00002 0.00017 0.00002 0.00018 2.08845 R4 2.08837 0.00002 0.00011 -0.00002 0.00009 2.08846 R5 1.83058 0.00002 0.00010 0.00003 0.00013 1.83071 R6 2.27940 0.00001 -0.00002 0.00003 0.00001 2.27941 R7 2.89333 -0.00006 -0.00024 -0.00001 -0.00025 2.89308 R8 2.65783 -0.00006 -0.00014 -0.00003 -0.00017 2.65766 R9 2.08827 0.00002 0.00017 0.00002 0.00019 2.08845 R10 2.08837 0.00002 0.00011 -0.00002 0.00008 2.08846 R11 1.83058 0.00002 0.00010 0.00003 0.00013 1.83071 A1 1.90864 -0.00009 -0.00054 0.00003 -0.00051 1.90813 A2 1.96442 0.00002 0.00006 -0.00007 -0.00001 1.96441 A3 1.96391 0.00006 0.00059 0.00003 0.00061 1.96452 A4 1.88343 0.00002 0.00021 -0.00004 0.00018 1.88361 A5 1.88344 0.00000 -0.00032 0.00005 -0.00027 1.88317 A6 1.85642 -0.00001 -0.00002 0.00001 -0.00001 1.85641 A7 1.87858 -0.00007 -0.00051 0.00001 -0.00050 1.87807 A8 2.14374 0.00002 0.00012 -0.00001 0.00012 2.14385 A9 1.99571 -0.00005 -0.00026 0.00002 -0.00023 1.99547 A10 2.14374 0.00002 0.00012 -0.00001 0.00012 2.14386 A11 1.90864 -0.00009 -0.00054 0.00003 -0.00051 1.90813 A12 1.88318 0.00002 0.00021 -0.00006 0.00015 1.88334 A13 1.88368 0.00001 -0.00031 0.00006 -0.00025 1.88343 A14 1.96439 0.00002 0.00006 -0.00007 -0.00001 1.96438 A15 1.96393 0.00005 0.00059 0.00003 0.00062 1.96455 A16 1.85642 -0.00001 -0.00002 0.00001 -0.00001 1.85641 A17 1.87858 -0.00007 -0.00051 0.00001 -0.00050 1.87808 D1 -3.12854 -0.00003 -0.01767 0.00001 -0.01765 3.13699 D2 -1.03543 -0.00005 -0.01771 -0.00007 -0.01778 -1.05322 D3 1.06186 -0.00001 -0.01728 -0.00009 -0.01736 1.04450 D4 0.00036 -0.00001 -0.00411 -0.00012 -0.00422 -0.00386 D5 -3.14128 -0.00001 -0.00401 -0.00012 -0.00414 3.13777 D6 -2.14180 0.00000 -0.00399 -0.00002 -0.00402 -2.14582 D7 0.99974 0.00000 -0.00389 -0.00003 -0.00393 0.99582 D8 2.14190 0.00000 -0.00392 -0.00003 -0.00395 2.13794 D9 -0.99974 0.00000 -0.00383 -0.00004 -0.00386 -1.00361 D10 3.13729 0.00001 0.00389 -0.00011 0.00379 3.14108 D11 -1.00392 -0.00001 0.00376 -0.00021 0.00356 -1.00036 D12 0.99557 -0.00001 0.00370 -0.00020 0.00350 0.99907 D13 -0.00435 0.00001 0.00399 -0.00012 0.00387 -0.00047 D14 2.13763 -0.00000 0.00386 -0.00022 0.00365 2.14128 D15 -2.14607 -0.00000 0.00380 -0.00021 0.00358 -2.14249 D16 3.12723 0.00003 0.01763 -0.00002 0.01760 -3.13836 D17 1.03445 0.00005 0.01768 0.00007 0.01776 1.05220 D18 -1.06284 0.00001 0.01725 0.00009 0.01734 -1.04551 Item Value Threshold Converged? Maximum Force 0.000090 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.014491 0.010000 NO RMS Displacement 0.004719 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406375 0.000000 3 C 1.530952 2.397274 0.000000 4 O 2.408587 2.668925 1.206212 0.000000 5 C 2.572752 3.783108 1.530951 2.408586 0.000000 6 O 3.783113 4.794104 2.397275 2.668925 1.406375 7 H 1.105160 2.095588 2.146282 3.109351 2.777668 8 H 1.105165 2.095665 2.145957 3.106786 2.780730 9 H 1.934063 0.968772 3.236441 3.629925 4.492215 10 H 2.779437 4.062097 2.146080 3.107861 1.105161 11 H 2.778954 4.064046 2.146156 3.108278 1.105164 12 H 4.492216 5.618890 3.236445 3.629934 1.934064 6 7 8 9 10 6 O 0.000000 7 H 4.062363 0.000000 8 H 4.063796 1.769466 0.000000 9 H 5.618890 2.338799 2.335843 0.000000 10 H 2.095569 2.526083 3.088397 4.649073 0.000000 11 H 2.095685 3.082211 2.528865 4.648908 1.769466 12 H 0.968772 4.648293 4.649688 6.389811 2.338422 11 12 11 H 0.000000 12 H 2.336220 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 6 0 1.286377 -0.688610 0.001465 2 8 0 2.397050 0.174107 -0.002416 3 6 0 0.000000 0.141479 0.000627 4 8 0 0.000000 1.347692 0.001027 5 6 0 -1.286375 -0.688610 -0.000704 6 8 0 -2.397053 0.174109 -0.000703 7 1 0 1.262829 -1.353234 -0.881201 8 1 0 1.264643 -1.347790 0.888256 9 1 0 3.194905 -0.375370 0.002453 10 1 0 -1.263247 -1.349752 -0.885994 11 1 0 -1.264216 -1.351280 0.883471 12 1 0 -3.194906 -0.375387 0.001432 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7148933 1.9920998 1.6879653 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.3436771354 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) = -343.546891407 A.U. after 13 cycles Convg = 0.1010D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000065163 RMS 0.000025535 Step number 19 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.49D-01 RLast= 4.51D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00244 0.01390 0.01460 0.02418 Eigenvalues --- 0.06716 0.06855 0.07583 0.08010 0.10320 Eigenvalues --- 0.11239 0.13950 0.15336 0.16000 0.16765 Eigenvalues --- 0.20183 0.21999 0.22396 0.25000 0.28765 Eigenvalues --- 0.33387 0.34516 0.34622 0.34881 0.38608 Eigenvalues --- 0.42043 0.43214 0.51350 0.52030 1.00942 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.97628 -0.00468 0.03516 0.01492 -0.02796 DIIS coeff's: 0.02136 0.01700 -0.06732 0.02077 0.01628 DIIS coeff's: -0.00323 0.00582 -0.00439 Cosine: 0.633 > 0.500 Length: 0.810 GDIIS step was calculated using 13 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00053284 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65766 0.00003 0.00002 0.00000 0.00003 2.65769 R2 2.89308 0.00004 0.00006 -0.00000 0.00006 2.89314 R3 2.08845 -0.00001 -0.00003 0.00000 -0.00003 2.08842 R4 2.08846 -0.00002 -0.00001 -0.00002 -0.00003 2.08843 R5 1.83071 -0.00003 -0.00005 0.00000 -0.00005 1.83067 R6 2.27941 -0.00001 0.00000 -0.00000 -0.00000 2.27941 R7 2.89308 0.00004 0.00006 -0.00000 0.00006 2.89314 R8 2.65766 0.00003 0.00002 0.00000 0.00003 2.65769 R9 2.08845 -0.00001 -0.00003 0.00001 -0.00002 2.08843 R10 2.08846 -0.00002 -0.00001 -0.00002 -0.00003 2.08842 R11 1.83071 -0.00003 -0.00005 0.00000 -0.00005 1.83067 A1 1.90813 0.00007 0.00016 0.00001 0.00017 1.90830 A2 1.96441 -0.00002 -0.00003 -0.00000 -0.00004 1.96438 A3 1.96452 -0.00003 -0.00011 0.00002 -0.00010 1.96442 A4 1.88361 -0.00001 -0.00001 -0.00001 -0.00001 1.88359 A5 1.88317 -0.00001 0.00004 -0.00002 0.00002 1.88319 A6 1.85641 0.00000 -0.00005 -0.00000 -0.00005 1.85636 A7 1.87807 0.00005 0.00015 -0.00001 0.00015 1.87822 A8 2.14385 -0.00002 -0.00003 -0.00000 -0.00004 2.14382 A9 1.99547 0.00005 0.00006 0.00001 0.00007 1.99555 A10 2.14386 -0.00002 -0.00003 -0.00000 -0.00004 2.14382 A11 1.90813 0.00006 0.00016 0.00001 0.00017 1.90830 A12 1.88334 -0.00001 -0.00001 -0.00002 -0.00003 1.88331 A13 1.88343 -0.00001 0.00004 -0.00000 0.00004 1.88347 A14 1.96438 -0.00002 -0.00003 -0.00001 -0.00004 1.96435 A15 1.96455 -0.00003 -0.00011 0.00002 -0.00009 1.96445 A16 1.85641 0.00000 -0.00005 -0.00000 -0.00005 1.85636 A17 1.87808 0.00005 0.00015 -0.00001 0.00014 1.87822 D1 3.13699 0.00000 0.00193 -0.00001 0.00192 3.13891 D2 -1.05322 0.00003 0.00201 -0.00001 0.00200 -1.05122 D3 1.04450 -0.00001 0.00185 -0.00001 0.00184 1.04634 D4 -0.00386 0.00000 0.00065 -0.00014 0.00051 -0.00336 D5 3.13777 0.00001 0.00065 -0.00012 0.00053 3.13830 D6 -2.14582 -0.00001 0.00060 -0.00013 0.00046 -2.14536 D7 0.99582 -0.00000 0.00060 -0.00012 0.00048 0.99629 D8 2.13794 0.00000 0.00063 -0.00012 0.00051 2.13845 D9 -1.00361 0.00000 0.00063 -0.00010 0.00053 -1.00308 D10 3.14108 -0.00001 -0.00063 -0.00012 -0.00075 3.14033 D11 -1.00036 -0.00000 -0.00058 -0.00014 -0.00071 -1.00107 D12 0.99907 -0.00001 -0.00061 -0.00015 -0.00076 0.99830 D13 -0.00047 -0.00001 -0.00063 -0.00010 -0.00073 -0.00121 D14 2.14128 0.00000 -0.00058 -0.00012 -0.00070 2.14058 D15 -2.14249 -0.00000 -0.00061 -0.00013 -0.00074 -2.14323 D16 -3.13836 -0.00001 -0.00192 -0.00002 -0.00195 -3.14031 D17 1.05220 -0.00003 -0.00201 0.00001 -0.00200 1.05020 D18 -1.04551 0.00001 -0.00184 -0.00000 -0.00184 -1.04735 Item Value Threshold Converged? Maximum Force 0.000065 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.001409 0.010000 YES RMS Displacement 0.000533 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,3) 1.531 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1052 -DE/DX = 0.0 ! ! R4 R(1,8) 1.1052 -DE/DX = 0.0 ! ! R5 R(2,9) 0.9688 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2062 -DE/DX = 0.0 ! ! R7 R(3,5) 1.531 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4064 -DE/DX = 0.0 ! ! R9 R(5,10) 1.1052 -DE/DX = 0.0 ! ! R10 R(5,11) 1.1052 -DE/DX = 0.0 ! ! R11 R(6,12) 0.9688 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3277 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 112.5526 -DE/DX = 0.0 ! ! A3 A(2,1,8) 112.5587 -DE/DX = 0.0 ! ! A4 A(3,1,7) 107.9226 -DE/DX = 0.0 ! ! A5 A(3,1,8) 107.8975 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.3645 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.6057 -DE/DX = 0.0001 ! ! A8 A(1,3,4) 122.8338 -DE/DX = 0.0 ! ! A9 A(1,3,5) 114.3323 -DE/DX = 0.0 ! ! A10 A(4,3,5) 122.8339 -DE/DX = 0.0 ! ! A11 A(3,5,6) 109.3278 -DE/DX = 0.0001 ! ! A12 A(3,5,10) 107.9072 -DE/DX = 0.0 ! ! A13 A(3,5,11) 107.9129 -DE/DX = 0.0 ! ! A14 A(6,5,10) 112.5509 -DE/DX = 0.0 ! ! A15 A(6,5,11) 112.5604 -DE/DX = 0.0 ! ! A16 A(10,5,11) 106.3644 -DE/DX = 0.0 ! ! A17 A(5,6,12) 107.6058 -DE/DX = 0.0001 ! ! D1 D(3,1,2,9) 179.7364 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -60.3448 -DE/DX = 0.0 ! ! D3 D(8,1,2,9) 59.8453 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) -0.2214 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) 179.781 -DE/DX = 0.0 ! ! D6 D(7,1,3,4) -122.9462 -DE/DX = 0.0 ! ! D7 D(7,1,3,5) 57.0562 -DE/DX = 0.0 ! ! D8 D(8,1,3,4) 122.4952 -DE/DX = 0.0 ! ! D9 D(8,1,3,5) -57.5024 -DE/DX = 0.0 ! ! D10 D(1,3,5,6) 179.9706 -DE/DX = 0.0 ! ! D11 D(1,3,5,10) -57.3163 -DE/DX = 0.0 ! ! D12 D(1,3,5,11) 57.2422 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) -0.027 -DE/DX = 0.0 ! ! D14 D(4,3,5,10) 122.6861 -DE/DX = 0.0 ! ! D15 D(4,3,5,11) -122.7554 -DE/DX = 0.0 ! ! D16 D(3,5,6,12) -179.8147 -DE/DX = 0.0 ! ! D17 D(10,5,6,12) 60.2869 -DE/DX = 0.0 ! ! D18 D(11,5,6,12) -59.9031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406375 0.000000 3 C 1.530952 2.397274 0.000000 4 O 2.408587 2.668925 1.206212 0.000000 5 C 2.572752 3.783108 1.530951 2.408586 0.000000 6 O 3.783113 4.794104 2.397275 2.668925 1.406375 7 H 1.105160 2.095588 2.146282 3.109351 2.777668 8 H 1.105165 2.095665 2.145957 3.106786 2.780730 9 H 1.934063 0.968772 3.236441 3.629925 4.492215 10 H 2.779437 4.062097 2.146080 3.107861 1.105161 11 H 2.778954 4.064046 2.146156 3.108278 1.105164 12 H 4.492216 5.618890 3.236445 3.629934 1.934064 6 7 8 9 10 6 O 0.000000 7 H 4.062363 0.000000 8 H 4.063796 1.769466 0.000000 9 H 5.618890 2.338799 2.335843 0.000000 10 H 2.095569 2.526083 3.088397 4.649073 0.000000 11 H 2.095685 3.082211 2.528865 4.648908 1.769466 12 H 0.968772 4.648293 4.649688 6.389811 2.338422 11 12 11 H 0.000000 12 H 2.336220 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 6 0 1.286377 -0.688610 0.001465 2 8 0 2.397050 0.174107 -0.002416 3 6 0 -0.000000 0.141479 0.000627 4 8 0 0.000000 1.347692 0.001027 5 6 0 -1.286375 -0.688610 -0.000704 6 8 0 -2.397053 0.174109 -0.000703 7 1 0 1.262829 -1.353234 -0.881201 8 1 0 1.264643 -1.347790 0.888256 9 1 0 3.194905 -0.375370 0.002453 10 1 0 -1.263247 -1.349752 -0.885994 11 1 0 -1.264216 -1.351280 0.883471 12 1 0 -3.194906 -0.375387 0.001432 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7148933 1.9920998 1.6879653 ********************************************************************** 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 -- -19.15474 -19.15474 -19.14016 -10.27553 -10.25052 Alpha occ. eigenvalues -- -10.25051 -1.05288 -1.03061 -1.01825 -0.76233 Alpha occ. eigenvalues -- -0.68894 -0.53319 -0.53040 -0.52999 -0.49092 Alpha occ. eigenvalues -- -0.45065 -0.43943 -0.42749 -0.35909 -0.35345 Alpha occ. eigenvalues -- -0.35303 -0.28532 -0.27518 -0.24641 Alpha virt. eigenvalues -- -0.01181 0.05206 0.07288 0.08685 0.15383 Alpha virt. eigenvalues -- 0.15664 0.16372 0.17637 0.22697 0.23627 Alpha virt. eigenvalues -- 0.30918 0.35982 0.51827 0.54232 0.55404 Alpha virt. eigenvalues -- 0.57037 0.61934 0.61944 0.66762 0.68799 Alpha virt. eigenvalues -- 0.76839 0.77576 0.79594 0.81721 0.82688 Alpha virt. eigenvalues -- 0.85186 0.88031 0.90781 0.91951 0.95799 Alpha virt. eigenvalues -- 0.95819 0.98337 0.99503 1.04524 1.10138 Alpha virt. eigenvalues -- 1.10217 1.24055 1.30112 1.35725 1.38421 Alpha virt. eigenvalues -- 1.38934 1.50872 1.55006 1.62203 1.66171 Alpha virt. eigenvalues -- 1.72184 1.72562 1.76956 1.77310 1.80327 Alpha virt. eigenvalues -- 1.83051 1.84308 1.93578 1.98247 2.01519 Alpha virt. eigenvalues -- 2.04554 2.13550 2.17238 2.17853 2.29911 Alpha virt. eigenvalues -- 2.34996 2.35818 2.42642 2.42956 2.47320 Alpha virt. eigenvalues -- 2.55541 2.63171 2.68408 2.82938 2.89314 Alpha virt. eigenvalues -- 2.99767 3.03633 3.73394 3.76463 4.00933 Alpha virt. eigenvalues -- 4.15129 4.32762 4.47869 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.111039 2 O -0.587092 3 C 0.433609 4 O -0.393257 5 C -0.111039 6 O -0.587092 7 H 0.139894 8 H 0.140023 9 H 0.398038 10 H 0.140018 11 H 0.139899 12 H 0.398038 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.168878 2 O -0.189054 3 C 0.433609 4 O -0.393257 5 C 0.168878 6 O -0.189054 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): = 679.9550 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -5.5384 Z= 0.0149 Tot= 5.5384 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H6O3\MILO\10-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\dihydroxyacetone_3484\\0,1\C,1.3854650 532,0.1730849678,-0.4236497684\O,2.0063630994,1.3189692628,0.104862657 5\C,-0.055508587,0.0961386253,0.087709633\O,-0.5302829973,0.9184258922 ,0.8316052893\C,-0.8430032103,-1.1125988148,-0.4247517266\O,-2.1444235 948,-1.0798621848,0.1073422673\H,1.3544401565,0.1791977018,-1.52835693 43\H,1.8997477605,-0.7605640818,-0.1317543695\H,2.9150785923,1.3407611 937,-0.2302207847\H,-0.8357917302,-1.0793645993,-1.5293897197\H,-0.290 1460962,-2.0252761377,-0.1370782437\H,-2.6183002709,-1.8547665053,-0.2 295304884\\Version=IA64L-G03RevC.02\State=1-A\HF=-343.5468914\RMSD=1.0 10e-09\RMSF=2.727e-05\Dipole=0.859692,-1.4889365,-1.3386134\PG=C01 [X( C3H6O3)]\\@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 4 minutes 42.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 07:25:01 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-28545.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29516. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------------- dihydroxyacetone_3484 --------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.3854650532,0.1730849678,-0.4236497684 O,0,2.0063630994,1.3189692628,0.1048626575 C,0,-0.055508587,0.0961386253,0.087709633 O,0,-0.5302829973,0.9184258922,0.8316052893 C,0,-0.8430032103,-1.1125988148,-0.4247517266 O,0,-2.1444235948,-1.0798621848,0.1073422673 H,0,1.3544401565,0.1791977018,-1.5283569343 H,0,1.8997477605,-0.7605640818,-0.1317543695 H,0,2.9150785923,1.3407611937,-0.2302207847 H,0,-0.8357917302,-1.0793645993,-1.5293897197 H,0,-0.2901460962,-2.0252761377,-0.1370782437 H,0,-2.6183002709,-1.8547665053,-0.2295304884 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406375 0.000000 3 C 1.530952 2.397274 0.000000 4 O 2.408587 2.668925 1.206212 0.000000 5 C 2.572752 3.783108 1.530951 2.408586 0.000000 6 O 3.783113 4.794104 2.397275 2.668925 1.406375 7 H 1.105160 2.095588 2.146282 3.109351 2.777668 8 H 1.105165 2.095665 2.145957 3.106786 2.780730 9 H 1.934063 0.968772 3.236441 3.629925 4.492215 10 H 2.779437 4.062097 2.146080 3.107861 1.105161 11 H 2.778954 4.064046 2.146156 3.108278 1.105164 12 H 4.492216 5.618890 3.236445 3.629934 1.934064 6 7 8 9 10 6 O 0.000000 7 H 4.062363 0.000000 8 H 4.063796 1.769466 0.000000 9 H 5.618890 2.338799 2.335843 0.000000 10 H 2.095569 2.526083 3.088397 4.649073 0.000000 11 H 2.095685 3.082211 2.528865 4.648908 1.769466 12 H 0.968772 4.648293 4.649688 6.389811 2.338422 11 12 11 H 0.000000 12 H 2.336220 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 6 0 1.286377 -0.688610 0.001465 2 8 0 2.397050 0.174107 -0.002416 3 6 0 -0.000000 0.141479 0.000627 4 8 0 0.000000 1.347692 0.001027 5 6 0 -1.286375 -0.688610 -0.000704 6 8 0 -2.397053 0.174109 -0.000703 7 1 0 1.262829 -1.353234 -0.881201 8 1 0 1.264643 -1.347790 0.888256 9 1 0 3.194905 -0.375370 0.002453 10 1 0 -1.263247 -1.349752 -0.885994 11 1 0 -1.264216 -1.351280 0.883471 12 1 0 -3.194906 -0.375387 0.001432 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7148933 1.9920998 1.6879653 84 basis functions, 126 primitive gaussians, 84 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.3436771354 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) = -341.304092395 A.U. after 11 cycles Convg = 0.2948D-08 -V/T = 2.0076 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 C Isotropic = 145.1582 Anisotropy = 56.8305 XX= 178.9072 YX= 25.9646 ZX= -0.1580 XY= 5.1006 YY= 124.7367 ZY= 0.0783 XZ= -0.1181 YZ= -0.0049 ZZ= 131.8306 Eigenvalues: 120.5985 131.8308 183.0452 2 O Isotropic = 332.4221 Anisotropy = 108.2827 XX= 361.6608 YX= -34.0215 ZX= 0.1906 XY= -83.6401 YY= 324.0235 ZY= -0.2464 XZ= 0.1970 YZ= -0.3032 ZZ= 311.5822 Eigenvalues: 281.0744 311.5815 404.6106 3 C Isotropic = 28.0092 Anisotropy = 126.5436 XX= -53.2612 YX= 0.0001 ZX= -0.1273 XY= 0.0001 YY= 24.9173 ZY= -0.0417 XZ= -0.1280 YZ= -0.0422 ZZ= 112.3715 Eigenvalues: -53.2613 24.9173 112.3716 4 O Isotropic = -301.1617 Anisotropy = 1089.7124 XX= -375.6189 YX= 0.0015 ZX= -0.6621 XY= -0.0001 YY= -953.1789 ZY= -0.3701 XZ= -0.4952 YZ= -0.3260 ZZ= 425.3127 Eigenvalues: -953.1790 -375.6193 425.3133 5 C Isotropic = 145.1580 Anisotropy = 56.8308 XX= 178.9076 YX= -25.9650 ZX= 0.0175 XY= -5.1004 YY= 124.7358 ZY= 0.0200 XZ= 0.0032 YZ= 0.0471 ZZ= 131.8307 Eigenvalues: 120.5980 131.8308 183.0453 6 O Isotropic = 332.4223 Anisotropy = 108.2831 XX= 361.6606 YX= 34.0227 ZX= -0.0619 XY= 83.6403 YY= 324.0258 ZY= -0.1391 XZ= -0.0537 YZ= -0.1823 ZZ= 311.5806 Eigenvalues: 281.0753 311.5807 404.6110 7 H Isotropic = 27.7553 Anisotropy = 6.2182 XX= 28.8011 YX= 2.3538 ZX= 1.3151 XY= 2.5465 YY= 27.1152 ZY= 2.9497 XZ= -0.4464 YZ= 3.5168 ZZ= 27.3494 Eigenvalues: 23.5399 27.8252 31.9007 8 H Isotropic = 27.7575 Anisotropy = 6.2130 XX= 28.7904 YX= 2.3391 ZX= -1.3289 XY= 2.5422 YY= 27.0876 ZY= -2.9478 XZ= 0.4415 YZ= -3.5287 ZZ= 27.3945 Eigenvalues: 23.5426 27.8304 31.8995 9 H Isotropic = 33.0025 Anisotropy = 19.9283 XX= 43.4056 YX= -6.2471 ZX= 0.0696 XY= -6.3953 YY= 32.4236 ZY= -0.0676 XZ= 0.0772 YZ= -0.0549 ZZ= 23.1783 Eigenvalues: 23.1778 29.5416 46.2880 10 H Isotropic = 27.7543 Anisotropy = 6.2172 XX= 28.7915 YX= -2.3473 ZX= -1.3212 XY= -2.5467 YY= 27.0932 ZY= 2.9510 XZ= 0.4420 YZ= 3.5225 ZZ= 27.3780 Eigenvalues: 23.5371 27.8266 31.8991 11 H Isotropic = 27.7585 Anisotropy = 6.2140 XX= 28.8000 YX= -2.3457 ZX= 1.3229 XY= -2.5420 YY= 27.1095 ZY= -2.9465 XZ= -0.4458 YZ= -3.5231 ZZ= 27.3659 Eigenvalues: 23.5453 27.8289 31.9011 12 H Isotropic = 33.0025 Anisotropy = 19.9283 XX= 43.4056 YX= 6.2474 ZX= -0.0365 XY= 6.3956 YY= 32.4240 ZY= -0.0247 XZ= -0.0451 YZ= -0.0170 ZZ= 23.1779 Eigenvalues: 23.1779 29.5416 46.2881 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 -- -19.11409 -19.11240 -19.11219 -10.26534 -10.23822 Alpha occ. eigenvalues -- -10.23766 -1.09817 -1.05754 -1.04988 -0.78648 Alpha occ. eigenvalues -- -0.70878 -0.54625 -0.54181 -0.54017 -0.50641 Alpha occ. eigenvalues -- -0.46099 -0.45594 -0.43106 -0.37198 -0.34582 Alpha occ. eigenvalues -- -0.34493 -0.27950 -0.27000 -0.25102 Alpha virt. eigenvalues -- 0.00101 0.09054 0.11844 0.12688 0.19111 Alpha virt. eigenvalues -- 0.19554 0.20098 0.20715 0.24916 0.26199 Alpha virt. eigenvalues -- 0.35525 0.44080 0.67028 0.71516 0.75987 Alpha virt. eigenvalues -- 0.77059 0.79096 0.81556 0.85393 0.88516 Alpha virt. eigenvalues -- 0.94053 0.94287 0.99967 1.03221 1.05226 Alpha virt. eigenvalues -- 1.05840 1.10638 1.41472 1.49971 1.54064 Alpha virt. eigenvalues -- 1.54766 1.62217 1.63081 1.64486 1.70249 Alpha virt. eigenvalues -- 1.71561 1.74465 1.87453 1.95166 1.95444 Alpha virt. eigenvalues -- 2.01098 2.08773 2.09219 2.14782 2.18905 Alpha virt. eigenvalues -- 2.21522 2.22017 2.29940 2.34274 2.50038 Alpha virt. eigenvalues -- 2.54765 2.56337 2.58128 2.74778 2.79744 Alpha virt. eigenvalues -- 2.82742 2.85648 3.21755 3.39443 3.41944 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.066585 2 O -0.466554 3 C 0.364912 4 O -0.403799 5 C -0.066584 6 O -0.466555 7 H 0.145930 8 H 0.146136 9 H 0.260516 10 H 0.146111 11 H 0.145956 12 H 0.260516 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.225481 2 O -0.206039 3 C 0.364912 4 O -0.403799 5 C 0.225482 6 O -0.206039 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): = 679.6709 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -5.5842 Z= 0.0161 Tot= 5.5842 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H6O3\MILO\10-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\dihydroxyacetone_3484\\ 0,1\C,0,1.3854650532,0.1730849678,-0.4236497684\O,0,2.0063630994,1.318 9692628,0.1048626575\C,0,-0.055508587,0.0961386253,0.087709633\O,0,-0. 5302829973,0.9184258922,0.8316052893\C,0,-0.8430032103,-1.1125988148,- 0.4247517266\O,0,-2.1444235948,-1.0798621848,0.1073422673\H,0,1.354440 1565,0.1791977018,-1.5283569343\H,0,1.8997477605,-0.7605640818,-0.1317 543695\H,0,2.9150785923,1.3407611937,-0.2302207847\H,0,-0.8357917302,- 1.0793645993,-1.5293897197\H,0,-0.2901460962,-2.0252761377,-0.13707824 37\H,0,-2.6183002709,-1.8547665053,-0.2295304884\\Version=IA64L-G03Rev C.02\State=1-A\HF=-341.3040924\RMSD=2.948e-09\Dipole=0.8669365,-1.5014 826,-1.3493805\PG=C01 [X(C3H6O3)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 13.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 07:25:15 2007.