Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-10641.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10642. 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 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------ L_lactic_acid_3486 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.1658 -0.5086 -0.114 C -0.2858 -0.4554 -0.098 C -0.9054 0.9624 -0.1145 O 1.7392 -1.5878 -0.137 O -0.7572 -1.1512 1.0545 O 1.8697 0.4969 -0.1102 H -0.6534 -0.9912 -0.9785 H -1.9964 0.9066 -0.1203 H -0.5918 1.5084 -1.0062 H -0.5971 1.5287 0.7668 H -1.7339 -1.1521 0.9808 H 2.7463 0.4433 -0.1234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4527 estimate D2E/DX2 ! ! R2 R(1,4) 1.2223 estimate D2E/DX2 ! ! R3 R(1,6) 1.2274 estimate D2E/DX2 ! ! R4 R(2,3) 1.5474 estimate D2E/DX2 ! ! R5 R(2,5) 1.4264 estimate D2E/DX2 ! ! R6 R(2,7) 1.0943 estimate D2E/DX2 ! ! R7 R(3,8) 1.0924 estimate D2E/DX2 ! ! R8 R(3,9) 1.0916 estimate D2E/DX2 ! ! R9 R(3,10) 1.092 estimate D2E/DX2 ! ! R10 R(5,11) 0.9795 estimate D2E/DX2 ! ! R11 R(6,12) 0.8783 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0873 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.8903 estimate D2E/DX2 ! ! A3 A(4,1,6) 117.0219 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.6943 estimate D2E/DX2 ! ! A5 A(1,2,5) 108.7401 estimate D2E/DX2 ! ! A6 A(1,2,7) 107.9919 estimate D2E/DX2 ! ! A7 A(3,2,5) 108.859 estimate D2E/DX2 ! ! A8 A(3,2,7) 107.7906 estimate D2E/DX2 ! ! A9 A(5,2,7) 107.4733 estimate D2E/DX2 ! ! A10 A(2,3,8) 110.6801 estimate D2E/DX2 ! ! A11 A(2,3,9) 110.6083 estimate D2E/DX2 ! ! A12 A(2,3,10) 110.7025 estimate D2E/DX2 ! ! A13 A(8,3,9) 107.9458 estimate D2E/DX2 ! ! A14 A(8,3,10) 108.2239 estimate D2E/DX2 ! ! A15 A(9,3,10) 108.5883 estimate D2E/DX2 ! ! A16 A(2,5,11) 105.6166 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.4877 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -178.1378 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 59.0407 estimate D2E/DX2 ! ! D3 D(4,1,2,7) -57.2901 estimate D2E/DX2 ! ! D4 D(6,1,2,3) 1.6011 estimate D2E/DX2 ! ! D5 D(6,1,2,5) -121.2204 estimate D2E/DX2 ! ! D6 D(6,1,2,7) 122.4488 estimate D2E/DX2 ! ! D7 D(2,1,6,12) -179.7478 estimate D2E/DX2 ! ! D8 D(4,1,6,12) -0.0014 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 178.9111 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 59.3206 estimate D2E/DX2 ! ! D11 D(1,2,3,10) -61.0891 estimate D2E/DX2 ! ! D12 D(5,2,3,8) -58.3302 estimate D2E/DX2 ! ! D13 D(5,2,3,9) -177.9207 estimate D2E/DX2 ! ! D14 D(5,2,3,10) 61.6696 estimate D2E/DX2 ! ! D15 D(7,2,3,8) 57.9548 estimate D2E/DX2 ! ! D16 D(7,2,3,9) -61.6357 estimate D2E/DX2 ! ! D17 D(7,2,3,10) 177.9546 estimate D2E/DX2 ! ! D18 D(1,2,5,11) -175.397 estimate D2E/DX2 ! ! D19 D(3,2,5,11) 57.7547 estimate D2E/DX2 ! ! D20 D(7,2,5,11) -58.7336 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 58 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452663 0.000000 3 C 2.540415 1.547363 0.000000 4 O 1.222289 2.320447 3.673954 0.000000 5 O 2.340140 1.426398 2.419882 2.800412 0.000000 6 O 1.227404 2.356524 2.813874 2.088953 3.312607 7 H 2.071172 1.094300 2.150942 2.605492 2.041926 8 H 3.464439 2.186708 1.092441 4.491884 2.674007 9 H 2.820189 2.185171 1.091600 3.971841 3.368577 10 H 2.834469 2.186650 1.091986 3.998465 2.700050 11 H 3.165587 1.935509 2.521350 3.674471 0.979477 12 H 1.845043 3.162584 3.688422 2.267113 4.025468 6 7 8 9 10 6 O 0.000000 7 H 3.055228 0.000000 8 H 3.887761 2.478266 0.000000 9 H 2.808012 2.500512 1.766319 0.000000 10 H 2.814044 3.065801 1.769744 1.773124 0.000000 11 H 4.110403 2.243262 2.349377 3.511527 2.919726 12 H 0.878336 3.787736 4.765276 3.613404 3.626137 11 12 11 H 0.000000 12 H 4.882290 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 -0.794937 -0.004069 0.080290 2 6 0 0.623171 -0.172482 0.346438 3 6 0 1.500695 1.082950 0.126947 4 8 0 -1.566904 -0.934470 0.260313 5 8 0 1.120195 -1.230980 -0.470361 6 8 0 -1.276907 1.050538 -0.322238 7 1 0 0.736854 -0.481595 1.389998 8 1 0 2.544827 0.870810 0.368218 9 1 0 1.167145 1.901621 0.767348 10 1 0 1.450567 1.411957 -0.913090 11 1 0 2.054038 -1.354826 -0.202082 12 1 0 -2.138075 1.132927 -0.474150 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5133282 3.2492801 2.2588179 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.2371056923 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) = -343.554286858 A.U. after 14 cycles Convg = 0.7561D-08 -V/T = 2.0068 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 -- -19.20213 -19.15221 -19.10733 -10.30902 -10.25286 Alpha occ. eigenvalues -- -10.18836 -1.16704 -1.03012 -0.99517 -0.78586 Alpha occ. eigenvalues -- -0.70904 -0.65266 -0.53297 -0.50538 -0.47321 Alpha occ. eigenvalues -- -0.45794 -0.43801 -0.41608 -0.39004 -0.37391 Alpha occ. eigenvalues -- -0.34076 -0.30376 -0.27188 -0.25233 Alpha virt. eigenvalues -- 0.00378 0.07445 0.08920 0.13072 0.14797 Alpha virt. eigenvalues -- 0.15125 0.17193 0.21535 0.24300 0.28815 Alpha virt. eigenvalues -- 0.33557 0.39009 0.53169 0.55438 0.55946 Alpha virt. eigenvalues -- 0.58049 0.61571 0.63241 0.64940 0.70904 Alpha virt. eigenvalues -- 0.73311 0.76910 0.80342 0.84158 0.85626 Alpha virt. eigenvalues -- 0.88447 0.88603 0.90473 0.94258 0.94994 Alpha virt. eigenvalues -- 0.97370 1.00616 1.02427 1.06039 1.07730 Alpha virt. eigenvalues -- 1.11014 1.20591 1.28150 1.36922 1.40348 Alpha virt. eigenvalues -- 1.44301 1.49373 1.52431 1.63849 1.67166 Alpha virt. eigenvalues -- 1.73255 1.76137 1.80186 1.83817 1.84668 Alpha virt. eigenvalues -- 1.86500 1.92440 1.94386 1.97662 2.08384 Alpha virt. eigenvalues -- 2.10413 2.13464 2.17880 2.21739 2.28241 Alpha virt. eigenvalues -- 2.32430 2.37865 2.46350 2.54662 2.56590 Alpha virt. eigenvalues -- 2.67189 2.68078 2.84093 2.86248 2.96318 Alpha virt. eigenvalues -- 3.06738 3.20031 3.72874 3.92281 4.15334 Alpha virt. eigenvalues -- 4.27118 4.31867 4.61903 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.541233 2 C 0.070642 3 C -0.465314 4 O -0.489689 5 O -0.606530 6 O -0.476323 7 H 0.157377 8 H 0.137377 9 H 0.151107 10 H 0.169204 11 H 0.394804 12 H 0.416111 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.541233 2 C 0.228019 3 C -0.007626 4 O -0.489689 5 O -0.211726 6 O -0.060212 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): = 554.4970 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6618 Y= 2.8054 Z= 0.5534 Tot= 3.3073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.138393406 RMS 0.029246682 Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01343 0.01392 0.02010 0.03975 Eigenvalues --- 0.04657 0.05413 0.05479 0.05510 0.08561 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18518 0.20025 0.25000 0.25000 0.27876 Eigenvalues --- 0.34320 0.34532 0.34584 0.34628 0.37898 Eigenvalues --- 0.41511 0.51486 0.77519 0.92177 0.94376 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=4.711D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.260D-01. Angle between NR and scaled steps= 21.12 degrees. Angle between quadratic step and forces= 27.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04197449 RMS(Int)= 0.00209479 Iteration 2 RMS(Cart)= 0.00323959 RMS(Int)= 0.00012817 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00012798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74513 0.04183 0.00000 0.08284 0.08284 2.82798 R2 2.30979 0.01847 0.00000 0.01727 0.01727 2.32706 R3 2.31946 0.13839 0.00000 0.13209 0.13209 2.45154 R4 2.92409 -0.00500 0.00000 -0.01235 -0.01235 2.91175 R5 2.69550 0.00464 0.00000 0.00858 0.00858 2.70408 R6 2.06793 0.00416 0.00000 0.00887 0.00887 2.07680 R7 2.06442 0.00220 0.00000 0.00466 0.00466 2.06908 R8 2.06282 0.00303 0.00000 0.00642 0.00642 2.06925 R9 2.06356 0.00136 0.00000 0.00287 0.00287 2.06643 R10 1.85094 -0.00975 0.00000 -0.01521 -0.01521 1.83573 R11 1.65982 0.11958 0.00000 0.13269 0.13269 1.79251 A1 2.09592 -0.00247 0.00000 -0.00658 -0.00658 2.08934 A2 2.14484 -0.04242 0.00000 -0.11282 -0.11282 2.03202 A3 2.04242 0.04489 0.00000 0.11939 0.11939 2.16181 A4 2.01925 -0.00120 0.00000 -0.00631 -0.00614 2.01310 A5 1.89787 -0.00849 0.00000 -0.03009 -0.02999 1.86789 A6 1.88481 -0.00165 0.00000 -0.01359 -0.01354 1.87128 A7 1.89995 0.00867 0.00000 0.02889 0.02866 1.92861 A8 1.88130 0.00037 0.00000 0.00644 0.00608 1.88738 A9 1.87576 0.00260 0.00000 0.01659 0.01606 1.89182 A10 1.93173 -0.00270 0.00000 -0.00975 -0.00975 1.92198 A11 1.93048 0.00302 0.00000 0.01090 0.01092 1.94140 A12 1.93212 -0.00113 0.00000 -0.00398 -0.00400 1.92813 A13 1.88401 -0.00012 0.00000 -0.00034 -0.00031 1.88370 A14 1.88886 0.00158 0.00000 0.00485 0.00482 1.89368 A15 1.89522 -0.00062 0.00000 -0.00158 -0.00157 1.89365 A16 1.84336 0.00196 0.00000 0.00685 0.00685 1.85021 A17 2.12036 -0.03467 0.00000 -0.12122 -0.12122 1.99914 D1 -3.10909 0.00210 0.00000 0.00740 0.00742 -3.10167 D2 1.03045 -0.00177 0.00000 -0.00240 -0.00241 1.02804 D3 -0.99990 0.00055 0.00000 0.00128 0.00117 -0.99873 D4 0.02795 0.00176 0.00000 0.00492 0.00500 0.03295 D5 -2.11570 -0.00212 0.00000 -0.00488 -0.00483 -2.12053 D6 2.13714 0.00020 0.00000 -0.00120 -0.00125 2.13589 D7 -3.13719 0.00036 0.00000 0.00218 0.00227 -3.13492 D8 -0.00002 -0.00008 0.00000 -0.00052 -0.00060 -0.00063 D9 3.12259 0.00096 0.00000 0.00188 0.00189 3.12448 D10 1.03534 0.00090 0.00000 0.00155 0.00159 1.03693 D11 -1.06621 0.00043 0.00000 -0.00103 -0.00099 -1.06720 D12 -1.01805 -0.00424 0.00000 -0.01949 -0.01962 -1.03767 D13 -3.10530 -0.00430 0.00000 -0.01982 -0.01992 -3.12522 D14 1.07634 -0.00476 0.00000 -0.02240 -0.02250 1.05384 D15 1.01150 0.00360 0.00000 0.01877 0.01884 1.03034 D16 -1.07575 0.00354 0.00000 0.01845 0.01854 -1.05721 D17 3.10589 0.00307 0.00000 0.01587 0.01596 3.12185 D18 -3.06126 0.00145 0.00000 0.00653 0.00650 -3.05476 D19 1.00801 0.00284 0.00000 0.01530 0.01562 1.02363 D20 -1.02509 -0.00352 0.00000 -0.01630 -0.01658 -1.04168 Item Value Threshold Converged? Maximum Force 0.138393 0.002500 NO RMS Force 0.029247 0.001667 NO Maximum Displacement 0.153279 0.010000 NO RMS Displacement 0.041644 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496501 0.000000 3 C 2.566630 1.540830 0.000000 4 O 1.231425 2.362751 3.702986 0.000000 5 O 2.353899 1.430939 2.442564 2.807765 0.000000 6 O 1.297300 2.377082 2.743411 2.231520 3.331139 7 H 2.102585 1.098994 2.153208 2.635398 2.061020 8 H 3.494311 2.175710 1.094910 4.522297 2.702328 9 H 2.848135 2.189819 1.094998 4.004602 3.394171 10 H 2.848639 2.179126 1.093508 4.020129 2.714161 11 H 3.185625 1.938554 2.561915 3.679928 0.971427 12 H 1.898685 3.226449 3.690863 2.382803 4.076646 6 7 8 9 10 6 O 0.000000 7 H 3.084410 0.000000 8 H 3.826276 2.479657 0.000000 9 H 2.724566 2.506273 1.770862 0.000000 10 H 2.713628 3.067873 1.776063 1.776114 0.000000 11 H 4.118537 2.271775 2.403255 3.558651 2.946451 12 H 0.948555 3.852860 4.774650 3.602127 3.601371 11 12 11 H 0.000000 12 H 4.931094 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 -0.825609 -0.027499 0.082232 2 6 0 0.637537 -0.188268 0.352182 3 6 0 1.489194 1.079326 0.147141 4 8 0 -1.587395 -0.978246 0.261595 5 8 0 1.104781 -1.247424 -0.488922 6 8 0 -1.211944 1.140794 -0.328650 7 1 0 0.742225 -0.505120 1.399289 8 1 0 2.537725 0.870977 0.383789 9 1 0 1.152106 1.893096 0.797656 10 1 0 1.428331 1.417207 -0.891074 11 1 0 2.033783 -1.393103 -0.245194 12 1 0 -2.144444 1.214601 -0.485978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1744130 3.2772278 2.2233541 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.5046298084 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) = -343.586915032 A.U. after 13 cycles Convg = 0.2803D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039966145 RMS 0.009013455 Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01343 0.01392 0.02083 0.03975 Eigenvalues --- 0.04721 0.05320 0.05448 0.05559 0.08590 Eigenvalues --- 0.15357 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.18485 0.19956 0.24304 0.27830 0.28826 Eigenvalues --- 0.34319 0.34528 0.34586 0.34642 0.36941 Eigenvalues --- 0.41564 0.51496 0.70149 0.85163 1.01249 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.34767 -0.34767 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.03538845 RMS(Int)= 0.00207590 Iteration 2 RMS(Cart)= 0.00246744 RMS(Int)= 0.00037591 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00037589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037589 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82798 0.01734 0.02880 0.03137 0.06018 2.88815 R2 2.32706 -0.02386 0.00600 -0.03918 -0.03318 2.29388 R3 2.45154 0.03997 0.04592 0.01914 0.06506 2.51660 R4 2.91175 -0.00420 -0.00429 -0.01526 -0.01955 2.89220 R5 2.70408 -0.00101 0.00298 -0.00632 -0.00333 2.70075 R6 2.07680 0.00142 0.00308 0.00223 0.00532 2.08211 R7 2.06908 0.00098 0.00162 0.00207 0.00369 2.07277 R8 2.06925 0.00012 0.00223 -0.00194 0.00029 2.06953 R9 2.06643 0.00013 0.00100 -0.00056 0.00044 2.06687 R10 1.83573 -0.00189 -0.00529 0.00015 -0.00513 1.83060 R11 1.79251 0.02484 0.04613 0.00251 0.04864 1.84115 A1 2.08934 0.01194 -0.00229 0.06717 0.06486 2.15420 A2 2.03202 -0.01077 -0.03922 -0.01009 -0.04933 1.98269 A3 2.16181 -0.00118 0.04151 -0.05714 -0.01565 2.14616 A4 2.01310 0.00121 -0.00214 0.00118 -0.00064 2.01246 A5 1.86789 -0.00485 -0.01043 -0.03107 -0.04132 1.82657 A6 1.87128 -0.00229 -0.00471 -0.03579 -0.04017 1.83111 A7 1.92861 0.00322 0.00996 0.01296 0.02221 1.95082 A8 1.88738 0.00074 0.00211 0.02179 0.02295 1.91033 A9 1.89182 0.00192 0.00558 0.03189 0.03576 1.92758 A10 1.92198 -0.00123 -0.00339 -0.00649 -0.00988 1.91210 A11 1.94140 0.00071 0.00380 0.00072 0.00452 1.94591 A12 1.92813 0.00008 -0.00139 0.00354 0.00214 1.93026 A13 1.88370 0.00017 -0.00011 0.00014 0.00005 1.88375 A14 1.89368 0.00045 0.00168 0.00047 0.00213 1.89581 A15 1.89365 -0.00017 -0.00055 0.00164 0.00108 1.89473 A16 1.85021 0.00146 0.00238 0.00870 0.01108 1.86130 A17 1.99914 -0.02084 -0.04214 -0.11206 -0.15421 1.84493 D1 -3.10167 0.00057 0.00258 0.00273 0.00547 -3.09620 D2 1.02804 -0.00070 -0.00084 0.00900 0.00847 1.03652 D3 -0.99873 0.00061 0.00041 0.00513 0.00523 -0.99350 D4 0.03295 0.00032 0.00174 -0.00683 -0.00505 0.02790 D5 -2.12053 -0.00094 -0.00168 -0.00056 -0.00204 -2.12256 D6 2.13589 0.00036 -0.00043 -0.00443 -0.00528 2.13061 D7 -3.13492 0.00013 0.00079 0.00451 0.00513 -3.12980 D8 -0.00063 -0.00008 -0.00021 -0.00493 -0.00497 -0.00560 D9 3.12448 0.00043 0.00066 -0.01687 -0.01619 3.10829 D10 1.03693 0.00057 0.00055 -0.01326 -0.01267 1.02426 D11 -1.06720 0.00026 -0.00035 -0.01819 -0.01850 -1.08570 D12 -1.03767 -0.00259 -0.00682 -0.04701 -0.05411 -1.09178 D13 -3.12522 -0.00245 -0.00693 -0.04340 -0.05059 3.10738 D14 1.05384 -0.00276 -0.00782 -0.04833 -0.05642 0.99742 D15 1.03034 0.00204 0.00655 0.01228 0.01905 1.04940 D16 -1.05721 0.00218 0.00645 0.01589 0.02258 -1.03463 D17 3.12185 0.00187 0.00555 0.01096 0.01674 3.13859 D18 -3.05476 0.00171 0.00226 0.02526 0.02778 -3.02698 D19 1.02363 0.00143 0.00543 0.03671 0.04279 1.06642 D20 -1.04168 -0.00249 -0.00577 -0.01654 -0.02321 -1.06489 Item Value Threshold Converged? Maximum Force 0.039966 0.002500 NO RMS Force 0.009013 0.001667 NO Maximum Displacement 0.151952 0.010000 NO RMS Displacement 0.035960 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528344 0.000000 3 C 2.584162 1.530485 0.000000 4 O 1.213867 2.419351 3.724349 0.000000 5 O 2.341704 1.429175 2.451053 2.838653 0.000000 6 O 1.331727 2.395622 2.720834 2.237455 3.322843 7 H 2.101583 1.101808 2.163239 2.671327 2.087217 8 H 3.512705 2.160852 1.096862 4.556940 2.731168 9 H 2.857654 2.184017 1.095151 4.007556 3.400575 10 H 2.869724 2.171719 1.093739 4.033769 2.704682 11 H 3.186900 1.942689 2.603695 3.714322 0.968710 12 H 1.850743 3.215661 3.692720 2.257436 4.021535 6 7 8 9 10 6 O 0.000000 7 H 3.082551 0.000000 8 H 3.807513 2.491231 0.000000 9 H 2.680591 2.513965 1.772597 0.000000 10 H 2.695804 3.076243 1.779198 1.777117 0.000000 11 H 4.123795 2.317936 2.471015 3.606129 2.961800 12 H 0.974295 3.805220 4.775502 3.599609 3.627543 11 12 11 H 0.000000 12 H 4.895363 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 -0.829866 -0.044066 0.088050 2 6 0 0.665536 -0.197168 0.364036 3 6 0 1.503883 1.064252 0.144083 4 8 0 -1.635980 -0.935490 0.258388 5 8 0 1.082816 -1.266235 -0.487735 6 8 0 -1.171672 1.170232 -0.338737 7 1 0 0.729188 -0.500326 1.421402 8 1 0 2.550366 0.858937 0.400646 9 1 0 1.158183 1.890682 0.774051 10 1 0 1.456267 1.380330 -0.901906 11 1 0 2.004559 -1.458662 -0.260219 12 1 0 -2.137191 1.142880 -0.466307 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1580110 3.2466122 2.2103976 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.6189401194 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) = -343.593338628 A.U. after 12 cycles Convg = 0.9519D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017407933 RMS 0.002789230 Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 2.50D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01341 0.01392 0.02035 0.03975 Eigenvalues --- 0.04810 0.05231 0.05417 0.05611 0.08726 Eigenvalues --- 0.15611 0.16000 0.16000 0.16006 0.16446 Eigenvalues --- 0.18332 0.19964 0.23710 0.27721 0.28969 Eigenvalues --- 0.34284 0.34514 0.34586 0.34638 0.35523 Eigenvalues --- 0.41617 0.51589 0.61422 0.84193 1.01843 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.951 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.13897 -0.13897 Cosine: 0.951 > 0.500 Length: 1.052 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01640536 RMS(Int)= 0.00018048 Iteration 2 RMS(Cart)= 0.00018548 RMS(Int)= 0.00004600 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004600 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88815 0.00290 0.00836 0.00655 0.01491 2.90306 R2 2.29388 -0.00629 -0.00461 -0.00590 -0.01051 2.28336 R3 2.51660 0.01741 0.00904 0.02089 0.02993 2.54653 R4 2.89220 -0.00186 -0.00272 -0.00677 -0.00949 2.88271 R5 2.70075 -0.00184 -0.00046 -0.00488 -0.00535 2.69540 R6 2.08211 0.00028 0.00074 0.00072 0.00146 2.08358 R7 2.07277 0.00008 0.00051 0.00012 0.00064 2.07340 R8 2.06953 -0.00040 0.00004 -0.00131 -0.00127 2.06826 R9 2.06687 -0.00029 0.00006 -0.00096 -0.00090 2.06596 R10 1.83060 0.00125 -0.00071 0.00288 0.00217 1.83277 R11 1.84115 0.00243 0.00676 0.00333 0.01009 1.85124 A1 2.15420 0.00038 0.00901 -0.00110 0.00789 2.16209 A2 1.98269 -0.00007 -0.00686 0.00241 -0.00447 1.97822 A3 2.14616 -0.00031 -0.00217 -0.00110 -0.00330 2.14286 A4 2.01246 -0.00094 -0.00009 -0.00265 -0.00271 2.00975 A5 1.82657 0.00045 -0.00574 0.00684 0.00112 1.82769 A6 1.83111 0.00023 -0.00558 0.00506 -0.00048 1.83063 A7 1.95082 0.00051 0.00309 0.00210 0.00510 1.95592 A8 1.91033 0.00037 0.00319 0.00054 0.00361 1.91394 A9 1.92758 -0.00068 0.00497 -0.01233 -0.00758 1.92000 A10 1.91210 0.00014 -0.00137 0.00170 0.00033 1.91243 A11 1.94591 -0.00008 0.00063 -0.00087 -0.00024 1.94567 A12 1.93026 -0.00019 0.00030 -0.00155 -0.00126 1.92901 A13 1.88375 -0.00000 0.00001 0.00029 0.00030 1.88405 A14 1.89581 -0.00001 0.00030 -0.00041 -0.00011 1.89570 A15 1.89473 0.00014 0.00015 0.00088 0.00103 1.89576 A16 1.86130 0.00138 0.00154 0.00931 0.01085 1.87214 A17 1.84493 0.00165 -0.02143 0.02114 -0.00029 1.84464 D1 -3.09620 -0.00004 0.00076 -0.00962 -0.00885 -3.10505 D2 1.03652 -0.00044 0.00118 -0.01568 -0.01446 1.02206 D3 -0.99350 0.00003 0.00073 -0.00694 -0.00626 -0.99976 D4 0.02790 0.00016 -0.00070 0.00336 0.00267 0.03057 D5 -2.12256 -0.00023 -0.00028 -0.00269 -0.00294 -2.12550 D6 2.13061 0.00024 -0.00073 0.00604 0.00526 2.13587 D7 -3.12980 -0.00017 0.00071 -0.00833 -0.00762 -3.13741 D8 -0.00560 0.00005 -0.00069 0.00458 0.00389 -0.00171 D9 3.10829 -0.00004 -0.00225 0.02838 0.02614 3.13442 D10 1.02426 -0.00008 -0.00176 0.02746 0.02570 1.04996 D11 -1.08570 -0.00008 -0.00257 0.02799 0.02543 -1.06027 D12 -1.09178 0.00027 -0.00752 0.03712 0.02957 -1.06221 D13 3.10738 0.00023 -0.00703 0.03620 0.02913 3.13651 D14 0.99742 0.00023 -0.00784 0.03673 0.02885 1.02627 D15 1.04940 0.00001 0.00265 0.02323 0.02591 1.07531 D16 -1.03463 -0.00003 0.00314 0.02231 0.02548 -1.00915 D17 3.13859 -0.00003 0.00233 0.02284 0.02520 -3.11939 D18 -3.02698 -0.00009 0.00386 0.01220 0.01610 -3.01089 D19 1.06642 0.00046 0.00595 0.00957 0.01558 1.08200 D20 -1.06489 0.00012 -0.00323 0.01614 0.01281 -1.05208 Item Value Threshold Converged? Maximum Force 0.017408 0.002500 NO RMS Force 0.002789 0.001667 NO Maximum Displacement 0.053275 0.010000 NO RMS Displacement 0.016397 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536235 0.000000 3 C 2.584372 1.525464 0.000000 4 O 1.208304 2.426825 3.721605 0.000000 5 O 2.346901 1.426346 2.448734 2.842863 0.000000 6 O 1.347566 2.411753 2.722597 2.244754 3.339082 7 H 2.108564 1.102581 2.162062 2.683573 2.079980 8 H 3.515593 2.156936 1.097198 4.559331 2.717486 9 H 2.865889 2.178894 1.094478 4.011303 3.396888 10 H 2.855293 2.166026 1.093261 4.015080 2.714686 11 H 3.197373 1.948402 2.618857 3.719973 0.969859 12 H 1.868053 3.236247 3.699726 2.267799 4.040986 6 7 8 9 10 6 O 0.000000 7 H 3.101133 0.000000 8 H 3.810950 2.500375 0.000000 9 H 2.697353 2.503197 1.772518 0.000000 10 H 2.669264 3.073949 1.779011 1.776837 0.000000 11 H 4.147769 2.313852 2.473922 3.612375 2.996925 12 H 0.979632 3.829861 4.784484 3.623219 3.605181 11 12 11 H 0.000000 12 H 4.921126 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 -0.831258 -0.057433 0.093732 2 6 0 0.675170 -0.192829 0.362734 3 6 0 1.489895 1.077854 0.142218 4 8 0 -1.627076 -0.952541 0.253274 5 8 0 1.100858 -1.256488 -0.486904 6 8 0 -1.188997 1.168995 -0.335025 7 1 0 0.747736 -0.501441 1.418753 8 1 0 2.545782 0.881031 0.366289 9 1 0 1.152084 1.888830 0.794970 10 1 0 1.409462 1.409321 -0.896473 11 1 0 2.022917 -1.454368 -0.260459 12 1 0 -2.159110 1.131343 -0.465949 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1379534 3.2379215 2.2005558 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.1858281020 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) = -343.593757814 A.U. after 11 cycles Convg = 0.8516D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005280431 RMS 0.000928806 Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 9.69D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00236 0.01312 0.01388 0.02075 0.03974 Eigenvalues --- 0.04802 0.05237 0.05422 0.05615 0.08709 Eigenvalues --- 0.15860 0.16000 0.16001 0.16170 0.16463 Eigenvalues --- 0.18160 0.20004 0.22817 0.27898 0.29479 Eigenvalues --- 0.34303 0.34532 0.34586 0.34661 0.36453 Eigenvalues --- 0.41186 0.51574 0.52576 0.81157 1.01207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.02067 -0.00651 0.00278 -0.01694 Cosine: 0.954 > 0.710 Length: 0.892 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01078856 RMS(Int)= 0.00008138 Iteration 2 RMS(Cart)= 0.00008867 RMS(Int)= 0.00002051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90306 -0.00115 0.00256 -0.00326 -0.00070 2.90237 R2 2.28336 -0.00023 -0.00039 -0.00152 -0.00191 2.28145 R3 2.54653 0.00528 0.00378 0.00603 0.00981 2.55634 R4 2.88271 0.00051 -0.00068 0.00123 0.00055 2.88326 R5 2.69540 -0.00078 -0.00001 -0.00252 -0.00253 2.69287 R6 2.08358 -0.00006 0.00026 -0.00020 0.00005 2.08363 R7 2.07340 -0.00009 0.00014 -0.00030 -0.00015 2.07325 R8 2.06826 0.00004 0.00009 -0.00011 -0.00003 2.06824 R9 2.06596 -0.00003 0.00004 -0.00021 -0.00017 2.06579 R10 1.83277 -0.00011 -0.00029 0.00024 -0.00004 1.83272 R11 1.85124 -0.00289 0.00314 -0.00521 -0.00207 1.84917 A1 2.16209 -0.00006 0.00097 0.00066 0.00158 2.16367 A2 1.97822 -0.00086 -0.00270 -0.00159 -0.00434 1.97388 A3 2.14286 0.00092 0.00173 0.00083 0.00252 2.14538 A4 2.00975 -0.00022 -0.00017 -0.00230 -0.00245 2.00730 A5 1.82769 -0.00018 -0.00107 -0.00125 -0.00231 1.82538 A6 1.83063 -0.00002 -0.00081 -0.00132 -0.00212 1.82851 A7 1.95592 0.00024 0.00091 0.00115 0.00202 1.95793 A8 1.91394 0.00005 0.00050 0.00139 0.00184 1.91579 A9 1.92000 0.00011 0.00062 0.00227 0.00281 1.92281 A10 1.91243 0.00009 -0.00030 0.00079 0.00049 1.91292 A11 1.94567 -0.00008 0.00024 -0.00078 -0.00054 1.94514 A12 1.92901 0.00026 -0.00006 0.00168 0.00162 1.93063 A13 1.88405 -0.00002 0.00000 -0.00020 -0.00020 1.88385 A14 1.89570 -0.00017 0.00011 -0.00112 -0.00102 1.89469 A15 1.89576 -0.00010 0.00001 -0.00044 -0.00043 1.89533 A16 1.87214 -0.00055 0.00050 -0.00266 -0.00217 1.86998 A17 1.84464 0.00030 -0.00424 0.00431 0.00007 1.84471 D1 -3.10505 0.00017 0.00002 0.00368 0.00370 -3.10136 D2 1.02206 0.00013 -0.00022 0.00458 0.00436 1.02642 D3 -0.99976 0.00009 -0.00004 0.00313 0.00308 -0.99667 D4 0.03057 -0.00022 0.00007 -0.01436 -0.01429 0.01628 D5 -2.12550 -0.00026 -0.00017 -0.01346 -0.01362 -2.13913 D6 2.13587 -0.00030 0.00001 -0.01491 -0.01490 2.12097 D7 -3.13741 0.00018 -0.00005 0.00845 0.00840 -3.12901 D8 -0.00171 -0.00020 -0.00000 -0.00936 -0.00937 -0.01108 D9 3.13442 -0.00002 0.00034 -0.01510 -0.01475 3.11967 D10 1.04996 -0.00001 0.00038 -0.01487 -0.01449 1.03547 D11 -1.06027 -0.00002 0.00025 -0.01494 -0.01469 -1.07496 D12 -1.06221 -0.00023 -0.00049 -0.01755 -0.01806 -1.08027 D13 3.13651 -0.00022 -0.00045 -0.01733 -0.01779 3.11872 D14 1.02627 -0.00022 -0.00058 -0.01739 -0.01799 1.00828 D15 1.07531 0.00011 0.00112 -0.01290 -0.01176 1.06355 D16 -1.00915 0.00013 0.00116 -0.01267 -0.01150 -1.02065 D17 -3.11939 0.00012 0.00103 -0.01274 -0.01170 -3.13108 D18 -3.01089 0.00008 0.00084 0.01127 0.01211 -2.99878 D19 1.08200 0.00033 0.00119 0.01427 0.01550 1.09750 D20 -1.05208 0.00002 -0.00034 0.01010 0.00973 -1.04235 Item Value Threshold Converged? Maximum Force 0.005280 0.002500 NO RMS Force 0.000929 0.001667 YES Maximum Displacement 0.035583 0.010000 NO RMS Displacement 0.010811 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535867 0.000000 3 C 2.582295 1.525755 0.000000 4 O 1.207291 2.426628 3.719511 0.000000 5 O 2.343481 1.425008 2.449546 2.841744 0.000000 6 O 1.352755 2.412216 2.715162 2.250043 3.343635 7 H 2.106619 1.102609 2.163689 2.680869 2.080837 8 H 3.514178 2.157491 1.097118 4.558589 2.727308 9 H 2.856658 2.178759 1.094464 4.001827 3.396707 10 H 2.860539 2.167382 1.093171 4.019432 2.709979 11 H 3.192995 1.945738 2.625102 3.714885 0.969836 12 H 1.871795 3.236204 3.691349 2.274736 4.046115 6 7 8 9 10 6 O 0.000000 7 H 3.095687 0.000000 8 H 3.803965 2.498192 0.000000 9 H 2.670302 2.508750 1.772315 0.000000 10 H 2.678526 3.075949 1.778225 1.776479 0.000000 11 H 4.152049 2.309815 2.490684 3.619973 2.996959 12 H 0.978538 3.823716 4.776681 3.594593 3.612861 11 12 11 H 0.000000 12 H 4.925260 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 -0.829931 -0.063324 0.087934 2 6 0 0.675691 -0.192908 0.362154 3 6 0 1.483898 1.081988 0.139958 4 8 0 -1.624537 -0.957690 0.249986 5 8 0 1.104436 -1.256085 -0.484299 6 8 0 -1.188813 1.172290 -0.329689 7 1 0 0.743518 -0.497874 1.419576 8 1 0 2.537844 0.896482 0.381728 9 1 0 1.129823 1.896797 0.779153 10 1 0 1.417468 1.403007 -0.902902 11 1 0 2.022834 -1.457914 -0.246832 12 1 0 -2.158123 1.136845 -0.458981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1235438 3.2479973 2.1994389 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.1634233116 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) = -343.593809673 A.U. after 10 cycles Convg = 0.8679D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001963203 RMS 0.000412374 Step number 5 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.88D-01 RLast= 5.91D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00242 0.01123 0.01379 0.02731 0.03976 Eigenvalues --- 0.04778 0.05411 0.05586 0.05694 0.08833 Eigenvalues --- 0.15542 0.15988 0.16002 0.16025 0.16718 Eigenvalues --- 0.18813 0.20017 0.22845 0.28063 0.30338 Eigenvalues --- 0.34320 0.34531 0.34589 0.34673 0.36849 Eigenvalues --- 0.40653 0.45850 0.51668 0.71398 1.01294 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.97564 0.17664 -0.16424 0.01100 0.00096 Cosine: 0.986 > 0.500 Length: 0.902 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00497147 RMS(Int)= 0.00002968 Iteration 2 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000749 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90237 -0.00049 0.00149 -0.00240 -0.00091 2.90146 R2 2.28145 0.00037 -0.00117 0.00049 -0.00068 2.28076 R3 2.55634 0.00165 0.00341 0.00301 0.00642 2.56276 R4 2.88326 0.00030 -0.00121 0.00214 0.00093 2.88419 R5 2.69287 0.00019 -0.00072 0.00002 -0.00070 2.69217 R6 2.08363 -0.00007 0.00015 -0.00026 -0.00012 2.08351 R7 2.07325 0.00002 0.00005 -0.00002 0.00003 2.07328 R8 2.06824 -0.00004 -0.00020 0.00006 -0.00014 2.06810 R9 2.06579 0.00002 -0.00014 0.00011 -0.00003 2.06577 R10 1.83272 -0.00002 0.00041 -0.00043 -0.00002 1.83270 R11 1.84917 -0.00196 0.00088 -0.00360 -0.00273 1.84644 A1 2.16367 0.00006 0.00039 0.00082 0.00119 2.16486 A2 1.97388 0.00021 0.00012 -0.00135 -0.00125 1.97263 A3 2.14538 -0.00025 -0.00049 0.00078 0.00027 2.14565 A4 2.00730 0.00019 -0.00034 0.00082 0.00048 2.00778 A5 1.82538 0.00025 0.00075 0.00078 0.00152 1.82690 A6 1.82851 -0.00012 0.00047 -0.00238 -0.00191 1.82659 A7 1.95793 -0.00026 0.00043 -0.00005 0.00040 1.95833 A8 1.91579 -0.00008 0.00023 -0.00118 -0.00094 1.91484 A9 1.92281 0.00003 -0.00167 0.00207 0.00043 1.92324 A10 1.91292 0.00008 0.00017 0.00057 0.00073 1.91365 A11 1.94514 -0.00001 -0.00009 -0.00006 -0.00015 1.94498 A12 1.93063 -0.00012 -0.00025 0.00001 -0.00024 1.93038 A13 1.88385 -0.00000 0.00005 0.00022 0.00027 1.88411 A14 1.89469 0.00000 -0.00002 -0.00046 -0.00048 1.89420 A15 1.89533 0.00004 0.00016 -0.00028 -0.00013 1.89520 A16 1.86998 0.00019 0.00157 -0.00102 0.00055 1.87052 A17 1.84471 0.00021 0.00191 -0.00127 0.00064 1.84535 D1 -3.10136 -0.00031 -0.00151 -0.01277 -0.01428 -3.11564 D2 1.02642 -0.00029 -0.00241 -0.01379 -0.01620 1.01022 D3 -0.99667 -0.00038 -0.00109 -0.01543 -0.01652 -1.01319 D4 0.01628 0.00014 0.00081 -0.00132 -0.00051 0.01577 D5 -2.13913 0.00017 -0.00009 -0.00234 -0.00243 -2.14155 D6 2.12097 0.00007 0.00123 -0.00398 -0.00275 2.11822 D7 -3.12901 -0.00022 -0.00143 -0.00537 -0.00679 -3.13580 D8 -0.01108 0.00024 0.00088 0.00595 0.00682 -0.00425 D9 3.11967 -0.00008 0.00453 -0.00421 0.00032 3.11999 D10 1.03547 -0.00013 0.00442 -0.00482 -0.00040 1.03507 D11 -1.07496 -0.00010 0.00445 -0.00442 0.00003 -1.07493 D12 -1.08027 0.00019 0.00561 -0.00262 0.00299 -1.07728 D13 3.11872 0.00014 0.00549 -0.00322 0.00227 3.12099 D14 1.00828 0.00018 0.00553 -0.00283 0.00270 1.01098 D15 1.06355 0.00000 0.00399 -0.00085 0.00313 1.06668 D16 -1.02065 -0.00004 0.00387 -0.00145 0.00242 -1.01823 D17 -3.13108 -0.00001 0.00391 -0.00105 0.00285 -3.12824 D18 -2.99878 0.00019 0.00182 0.01212 0.01394 -2.98484 D19 1.09750 -0.00006 0.00147 0.01060 0.01206 1.10956 D20 -1.04235 0.00020 0.00201 0.01067 0.01269 -1.02966 Item Value Threshold Converged? Maximum Force 0.001963 0.002500 YES RMS Force 0.000412 0.001667 YES Maximum Displacement 0.020655 0.010000 NO RMS Displacement 0.004971 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535387 0.000000 3 C 2.582696 1.526246 0.000000 4 O 1.206929 2.426635 3.720124 0.000000 5 O 2.344181 1.424636 2.449981 2.836937 0.000000 6 O 1.356153 2.413569 2.715136 2.252931 3.347325 7 H 2.104674 1.102548 2.163383 2.684894 2.080772 8 H 3.514733 2.158471 1.097134 4.559681 2.727243 9 H 2.856956 2.179030 1.094390 4.005333 3.396839 10 H 2.860924 2.167628 1.093157 4.016652 2.711528 11 H 3.192672 1.945772 2.631294 3.707738 0.969823 12 H 1.874133 3.236458 3.689997 2.278435 4.047393 6 7 8 9 10 6 O 0.000000 7 H 3.095059 0.000000 8 H 3.804138 2.499609 0.000000 9 H 2.669133 2.507306 1.772439 0.000000 10 H 2.678007 3.075621 1.777916 1.776324 0.000000 11 H 4.157341 2.305696 2.497018 3.623976 3.007427 12 H 0.977096 3.823848 4.775616 3.593705 3.609315 11 12 11 H 0.000000 12 H 4.927512 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 -0.830009 -0.063831 0.092540 2 6 0 0.676146 -0.191802 0.361857 3 6 0 1.483394 1.083609 0.135785 4 8 0 -1.622079 -0.961780 0.244159 5 8 0 1.104441 -1.256721 -0.482002 6 8 0 -1.190709 1.174820 -0.325539 7 1 0 0.745681 -0.493261 1.420110 8 1 0 2.538420 0.899430 0.373904 9 1 0 1.130665 1.898861 0.775031 10 1 0 1.413354 1.403385 -0.907205 11 1 0 2.019562 -1.465246 -0.237813 12 1 0 -2.158091 1.138420 -0.458064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1142574 3.2526117 2.1971676 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.1005390812 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) = -343.593829207 A.U. after 10 cycles Convg = 0.7482D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000748329 RMS 0.000208588 Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.68D-01 RLast= 3.81D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00244 0.00763 0.01376 0.03647 0.03978 Eigenvalues --- 0.05123 0.05416 0.05577 0.05656 0.08861 Eigenvalues --- 0.15357 0.15996 0.16036 0.16074 0.16707 Eigenvalues --- 0.18665 0.20142 0.23373 0.27763 0.30831 Eigenvalues --- 0.34257 0.34537 0.34592 0.34655 0.35763 Eigenvalues --- 0.41994 0.50913 0.52720 0.64373 1.02715 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.93439 0.22488 -0.10780 -0.06202 0.00315 DIIS coeff's: 0.00739 Cosine: 0.937 > 0.500 Length: 0.943 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00599486 RMS(Int)= 0.00002743 Iteration 2 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000776 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90146 -0.00034 -0.00053 -0.00065 -0.00118 2.90028 R2 2.28076 0.00032 -0.00058 0.00060 0.00002 2.28079 R3 2.56276 -0.00075 0.00102 0.00102 0.00204 2.56480 R4 2.88419 0.00005 -0.00016 0.00064 0.00047 2.88466 R5 2.69217 0.00014 -0.00066 0.00055 -0.00011 2.69206 R6 2.08351 0.00007 -0.00003 0.00017 0.00013 2.08365 R7 2.07328 -0.00002 -0.00007 0.00001 -0.00006 2.07323 R8 2.06810 -0.00000 -0.00011 0.00005 -0.00006 2.06803 R9 2.06577 0.00003 -0.00010 0.00014 0.00005 2.06581 R10 1.83270 -0.00007 0.00027 -0.00035 -0.00008 1.83262 R11 1.84644 -0.00073 -0.00113 -0.00086 -0.00198 1.84446 A1 2.16486 0.00009 -0.00006 0.00053 0.00047 2.16533 A2 1.97263 0.00037 0.00052 0.00004 0.00055 1.97319 A3 2.14565 -0.00046 -0.00050 -0.00060 -0.00111 2.14454 A4 2.00778 0.00012 -0.00051 0.00140 0.00089 2.00867 A5 1.82690 0.00008 0.00025 0.00112 0.00137 1.82827 A6 1.82659 0.00008 0.00029 0.00047 0.00075 1.82734 A7 1.95833 -0.00015 0.00011 -0.00072 -0.00060 1.95773 A8 1.91484 -0.00012 0.00025 -0.00185 -0.00158 1.91327 A9 1.92324 0.00000 -0.00047 -0.00026 -0.00069 1.92256 A10 1.91365 -0.00007 0.00022 -0.00026 -0.00004 1.91361 A11 1.94498 -0.00000 -0.00022 0.00020 -0.00002 1.94496 A12 1.93038 -0.00009 0.00022 -0.00084 -0.00063 1.92976 A13 1.88411 0.00005 -0.00003 0.00056 0.00052 1.88464 A14 1.89420 0.00007 -0.00019 0.00026 0.00007 1.89427 A15 1.89520 0.00004 -0.00001 0.00013 0.00012 1.89532 A16 1.87052 0.00007 0.00001 0.00054 0.00055 1.87108 A17 1.84535 -0.00001 0.00248 -0.00191 0.00057 1.84592 D1 -3.11564 0.00002 0.00096 -0.00643 -0.00547 -3.12111 D2 1.01022 0.00007 0.00094 -0.00721 -0.00627 1.00394 D3 -1.01319 0.00000 0.00119 -0.00759 -0.00640 -1.01959 D4 0.01577 -0.00024 -0.00209 -0.00994 -0.01204 0.00374 D5 -2.14155 -0.00018 -0.00210 -0.01073 -0.01284 -2.15440 D6 2.11822 -0.00025 -0.00186 -0.01111 -0.01296 2.10526 D7 -3.13580 0.00015 0.00132 0.00250 0.00382 -3.13198 D8 -0.00425 -0.00010 -0.00168 -0.00097 -0.00265 -0.00690 D9 3.11999 0.00003 -0.00087 0.00498 0.00411 3.12410 D10 1.03507 0.00001 -0.00084 0.00433 0.00350 1.03857 D11 -1.07493 0.00002 -0.00083 0.00461 0.00378 -1.07116 D12 -1.07728 0.00011 -0.00083 0.00694 0.00611 -1.07117 D13 3.12099 0.00009 -0.00080 0.00630 0.00550 3.12649 D14 1.01098 0.00010 -0.00080 0.00657 0.00578 1.01677 D15 1.06668 -0.00007 -0.00109 0.00479 0.00370 1.07038 D16 -1.01823 -0.00009 -0.00105 0.00414 0.00308 -1.01514 D17 -3.12824 -0.00008 -0.00105 0.00442 0.00337 -3.12487 D18 -2.98484 0.00008 0.00150 0.00972 0.01122 -2.97362 D19 1.10956 -0.00003 0.00191 0.00765 0.00955 1.11911 D20 -1.02966 0.00022 0.00174 0.01072 0.01248 -1.01718 Item Value Threshold Converged? Maximum Force 0.000748 0.002500 YES RMS Force 0.000209 0.001667 YES Maximum Displacement 0.020736 0.010000 NO RMS Displacement 0.005992 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534762 0.000000 3 C 2.583106 1.526496 0.000000 4 O 1.206941 2.426376 3.720661 0.000000 5 O 2.344864 1.424579 2.449656 2.835732 0.000000 6 O 1.357234 2.414350 2.716827 2.253231 3.354638 7 H 2.104771 1.102619 2.162500 2.687603 2.080290 8 H 3.514813 2.158638 1.097104 4.559877 2.724092 9 H 2.859162 2.179210 1.094356 4.008555 3.396618 10 H 2.859470 2.167416 1.093181 4.014348 2.713007 11 H 3.192408 1.946066 2.635489 3.703784 0.969780 12 H 1.874700 3.236224 3.690641 2.278716 4.053729 6 7 8 9 10 6 O 0.000000 7 H 3.091598 0.000000 8 H 3.805724 2.499856 0.000000 9 H 2.668736 2.505045 1.772724 0.000000 10 H 2.681395 3.074737 1.777955 1.776396 0.000000 11 H 4.165062 2.301084 2.498674 3.625828 3.016857 12 H 0.976045 3.820025 4.776136 3.593204 3.611046 11 12 11 H 0.000000 12 H 4.933501 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 -0.829521 -0.066482 0.089917 2 6 0 0.676188 -0.188767 0.360804 3 6 0 1.480960 1.087827 0.130939 4 8 0 -1.618582 -0.967531 0.238910 5 8 0 1.110032 -1.255965 -0.477224 6 8 0 -1.196921 1.174381 -0.319179 7 1 0 0.746652 -0.485135 1.420507 8 1 0 2.536812 0.905656 0.366796 9 1 0 1.128038 1.903560 0.769406 10 1 0 1.407777 1.405280 -0.912571 11 1 0 2.022065 -1.466983 -0.223963 12 1 0 -2.163335 1.135071 -0.450188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1128382 3.2539143 2.1931852 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.0565052489 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) = -343.593839757 A.U. after 10 cycles Convg = 0.3934D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001500613 RMS 0.000234491 Step number 7 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 3.44D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00254 0.00300 0.01385 0.03965 0.04244 Eigenvalues --- 0.05251 0.05415 0.05591 0.05727 0.08896 Eigenvalues --- 0.15759 0.15993 0.16045 0.16288 0.17005 Eigenvalues --- 0.18582 0.20307 0.22909 0.27870 0.30706 Eigenvalues --- 0.34331 0.34541 0.34590 0.34671 0.35790 Eigenvalues --- 0.42138 0.51620 0.57040 0.93686 1.03900 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.60606 -0.37809 -0.16066 -0.09559 0.02942 DIIS coeff's: -0.00692 0.00577 Cosine: 0.986 > 0.500 Length: 0.896 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01290923 RMS(Int)= 0.00011595 Iteration 2 RMS(Cart)= 0.00014292 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90028 -0.00025 -0.00180 -0.00087 -0.00267 2.89761 R2 2.28079 0.00020 -0.00011 0.00009 -0.00002 2.28077 R3 2.56480 -0.00150 0.00183 0.00043 0.00226 2.56706 R4 2.88466 0.00000 0.00085 -0.00007 0.00079 2.88545 R5 2.69206 0.00013 -0.00030 0.00006 -0.00024 2.69183 R6 2.08365 0.00005 -0.00003 0.00028 0.00026 2.08391 R7 2.07323 -0.00005 -0.00008 -0.00019 -0.00027 2.07296 R8 2.06803 0.00001 -0.00007 -0.00002 -0.00009 2.06794 R9 2.06581 0.00003 0.00002 0.00009 0.00011 2.06592 R10 1.83262 -0.00009 -0.00004 -0.00017 -0.00021 1.83241 R11 1.84446 0.00017 -0.00296 -0.00002 -0.00297 1.84148 A1 2.16533 0.00012 0.00055 0.00058 0.00112 2.16645 A2 1.97319 0.00006 0.00048 -0.00020 0.00027 1.97346 A3 2.14454 -0.00017 -0.00105 -0.00040 -0.00146 2.14308 A4 2.00867 0.00001 0.00059 -0.00002 0.00057 2.00924 A5 1.82827 0.00005 0.00111 0.00089 0.00200 1.83027 A6 1.82734 0.00000 -0.00008 0.00048 0.00040 1.82775 A7 1.95773 -0.00007 -0.00042 -0.00049 -0.00091 1.95682 A8 1.91327 0.00001 -0.00116 -0.00040 -0.00155 1.91172 A9 1.92256 0.00002 0.00003 -0.00038 -0.00033 1.92222 A10 1.91361 -0.00012 0.00021 -0.00108 -0.00087 1.91275 A11 1.94496 0.00000 -0.00013 0.00008 -0.00006 1.94491 A12 1.92976 0.00003 -0.00026 0.00009 -0.00017 1.92958 A13 1.88464 0.00006 0.00036 0.00059 0.00095 1.88558 A14 1.89427 0.00004 -0.00016 0.00013 -0.00003 1.89424 A15 1.89532 -0.00000 -0.00000 0.00022 0.00022 1.89554 A16 1.87108 -0.00002 -0.00002 0.00036 0.00034 1.87141 A17 1.84592 -0.00019 0.00103 -0.00074 0.00029 1.84620 D1 -3.12111 -0.00014 -0.00611 -0.01458 -0.02069 3.14138 D2 1.00394 -0.00009 -0.00677 -0.01460 -0.02137 0.98257 D3 -1.01959 -0.00013 -0.00726 -0.01476 -0.02201 -1.04160 D4 0.00374 -0.00014 -0.00848 -0.01596 -0.02445 -0.02071 D5 -2.15440 -0.00009 -0.00914 -0.01598 -0.02513 -2.17953 D6 2.10526 -0.00013 -0.00963 -0.01614 -0.02577 2.07949 D7 -3.13198 0.00004 0.00154 0.00215 0.00369 -3.12829 D8 -0.00690 0.00004 -0.00079 0.00080 0.00002 -0.00688 D9 3.12410 -0.00000 0.00080 -0.00023 0.00057 3.12467 D10 1.03857 0.00000 0.00030 -0.00031 -0.00001 1.03856 D11 -1.07116 -0.00002 0.00057 -0.00070 -0.00013 -1.07128 D12 -1.07117 0.00001 0.00239 0.00056 0.00294 -1.06822 D13 3.12649 0.00002 0.00189 0.00048 0.00237 3.12886 D14 1.01677 0.00000 0.00216 0.00009 0.00225 1.01901 D15 1.07038 -0.00001 0.00134 -0.00055 0.00080 1.07118 D16 -1.01514 -0.00001 0.00085 -0.00063 0.00022 -1.01493 D17 -3.12487 -0.00003 0.00112 -0.00102 0.00010 -3.12477 D18 -2.97362 0.00006 0.01033 0.01249 0.02282 -2.95079 D19 1.11911 0.00006 0.00910 0.01220 0.02129 1.14040 D20 -1.01718 0.00010 0.01082 0.01332 0.02415 -0.99303 Item Value Threshold Converged? Maximum Force 0.001501 0.002500 YES RMS Force 0.000234 0.001667 YES Maximum Displacement 0.051240 0.010000 NO RMS Displacement 0.012904 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533349 0.000000 3 C 2.582733 1.526912 0.000000 4 O 1.206931 2.425792 3.720768 0.000000 5 O 2.345428 1.424454 2.449155 2.828925 0.000000 6 O 1.358429 2.414329 2.717277 2.253396 3.366869 7 H 2.103962 1.102756 2.161831 2.695110 2.080050 8 H 3.513565 2.158262 1.096962 4.559192 2.721350 9 H 2.859136 2.179502 1.094308 4.013315 3.396214 10 H 2.859427 2.167700 1.093238 4.009918 2.713186 11 H 3.190711 1.946106 2.644523 3.692094 0.969668 12 H 1.874801 3.234586 3.689538 2.278349 4.063169 6 7 8 9 10 6 O 0.000000 7 H 3.082409 0.000000 8 H 3.805730 2.498453 0.000000 9 H 2.659235 2.503984 1.773180 0.000000 10 H 2.692216 3.074320 1.777866 1.776544 0.000000 11 H 4.177673 2.292470 2.506543 3.631753 3.031587 12 H 0.974471 3.811146 4.774568 3.584800 3.617940 11 12 11 H 0.000000 12 H 4.942106 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 -0.828411 -0.069890 0.087657 2 6 0 0.676335 -0.182866 0.359939 3 6 0 1.476512 1.094968 0.118444 4 8 0 -1.611453 -0.978013 0.224916 5 8 0 1.117642 -1.256181 -0.466082 6 8 0 -1.206454 1.174519 -0.304590 7 1 0 0.748193 -0.467563 1.422885 8 1 0 2.532692 0.918053 0.356162 9 1 0 1.120076 1.915207 0.749056 10 1 0 1.402643 1.402135 -0.928151 11 1 0 2.023048 -1.473372 -0.195297 12 1 0 -2.171138 1.129671 -0.434851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1098623 3.2626256 2.1871772 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.0468494130 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) = -343.593855373 A.U. after 10 cycles Convg = 0.9240D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002217238 RMS 0.000403068 Step number 8 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 6.99D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00096 0.00260 0.01437 0.03959 0.04248 Eigenvalues --- 0.05285 0.05418 0.05603 0.05795 0.09083 Eigenvalues --- 0.15840 0.16019 0.16118 0.16325 0.17138 Eigenvalues --- 0.18628 0.20329 0.22796 0.28113 0.31363 Eigenvalues --- 0.34358 0.34538 0.34588 0.34687 0.35426 Eigenvalues --- 0.42007 0.51662 0.55044 1.02545 1.61348 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.325 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00089 1.36678 -0.94351 -0.40556 -0.12021 DIIS coeff's: 0.09938 0.00224 Cosine: 0.754 > 0.500 Length: 0.698 GDIIS step was calculated using 7 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02430967 RMS(Int)= 0.00040899 Iteration 2 RMS(Cart)= 0.00051016 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89761 0.00025 -0.00367 -0.00146 -0.00513 2.89248 R2 2.28077 0.00012 0.00085 -0.00041 0.00044 2.28121 R3 2.56706 -0.00222 0.00252 0.00054 0.00305 2.57011 R4 2.88545 -0.00006 0.00206 -0.00021 0.00185 2.88730 R5 2.69183 0.00009 0.00006 -0.00023 -0.00017 2.69165 R6 2.08391 0.00003 -0.00002 0.00043 0.00041 2.08431 R7 2.07296 -0.00001 -0.00014 -0.00032 -0.00046 2.07250 R8 2.06794 -0.00000 -0.00002 -0.00012 -0.00014 2.06780 R9 2.06592 0.00001 0.00014 0.00009 0.00023 2.06615 R10 1.83241 -0.00007 -0.00033 -0.00015 -0.00048 1.83192 R11 1.84148 0.00156 -0.00505 -0.00052 -0.00556 1.83592 A1 2.16645 0.00010 0.00024 0.00154 0.00175 2.16821 A2 1.97346 -0.00022 0.00071 -0.00011 0.00058 1.97404 A3 2.14308 0.00012 -0.00098 -0.00148 -0.00249 2.14059 A4 2.00924 -0.00004 0.00165 -0.00022 0.00143 2.01066 A5 1.83027 -0.00002 0.00245 0.00141 0.00386 1.83413 A6 1.82775 -0.00004 0.00032 0.00041 0.00073 1.82848 A7 1.95682 0.00002 -0.00118 -0.00068 -0.00187 1.95495 A8 1.91172 0.00006 -0.00294 -0.00033 -0.00327 1.90844 A9 1.92222 0.00001 -0.00001 -0.00050 -0.00053 1.92169 A10 1.91275 -0.00006 0.00025 -0.00161 -0.00135 1.91139 A11 1.94491 0.00003 -0.00009 0.00008 -0.00000 1.94491 A12 1.92958 0.00003 -0.00081 0.00022 -0.00058 1.92900 A13 1.88558 0.00001 0.00080 0.00094 0.00173 1.88732 A14 1.89424 0.00000 -0.00012 0.00005 -0.00008 1.89416 A15 1.89554 -0.00002 0.00000 0.00035 0.00035 1.89589 A16 1.87141 -0.00002 -0.00018 0.00062 0.00045 1.87186 A17 1.84620 -0.00032 0.00142 -0.00102 0.00040 1.84661 D1 3.14138 -0.00019 -0.01260 -0.02678 -0.03937 3.10201 D2 0.98257 -0.00018 -0.01394 -0.02682 -0.04076 0.94181 D3 -1.04160 -0.00017 -0.01509 -0.02703 -0.04212 -1.08372 D4 -0.02071 -0.00013 -0.01722 -0.02923 -0.04645 -0.06716 D5 -2.17953 -0.00012 -0.01856 -0.02927 -0.04784 -2.22737 D6 2.07949 -0.00011 -0.01972 -0.02948 -0.04920 2.03029 D7 -3.12829 0.00002 0.00327 0.00378 0.00704 -3.12125 D8 -0.00688 0.00008 -0.00128 0.00141 0.00014 -0.00675 D9 3.12467 0.00000 0.00286 -0.00079 0.00207 3.12673 D10 1.03856 0.00000 0.00176 -0.00096 0.00080 1.03936 D11 -1.07128 -0.00001 0.00236 -0.00161 0.00075 -1.07053 D12 -1.06822 -0.00003 0.00641 0.00039 0.00680 -1.06142 D13 3.12886 -0.00003 0.00531 0.00022 0.00553 3.13439 D14 1.01901 -0.00005 0.00592 -0.00043 0.00548 1.02449 D15 1.07118 0.00003 0.00349 -0.00094 0.00256 1.07373 D16 -1.01493 0.00004 0.00239 -0.00111 0.00128 -1.01364 D17 -3.12477 0.00002 0.00300 -0.00176 0.00124 -3.12353 D18 -2.95079 0.00004 0.01981 0.02205 0.04185 -2.90894 D19 1.14040 0.00008 0.01680 0.02177 0.03857 1.17897 D20 -0.99303 -0.00001 0.02140 0.02301 0.04442 -0.94862 Item Value Threshold Converged? Maximum Force 0.002217 0.002500 YES RMS Force 0.000403 0.001667 YES Maximum Displacement 0.097451 0.010000 NO RMS Displacement 0.024290 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530635 0.000000 3 C 2.582436 1.527892 0.000000 4 O 1.207164 2.424623 3.721010 0.000000 5 O 2.346629 1.424362 2.448364 2.816214 0.000000 6 O 1.360044 2.413778 2.719543 2.253517 3.389126 7 H 2.102343 1.102972 2.160446 2.709437 2.079762 8 H 3.511663 2.157951 1.096719 4.557980 2.715992 9 H 2.860034 2.180309 1.094232 4.022828 3.395691 10 H 2.859198 2.168233 1.093359 4.001010 2.713946 11 H 3.187025 1.946144 2.660969 3.670055 0.969412 12 H 1.874365 3.230990 3.688698 2.277308 4.080177 6 7 8 9 10 6 O 0.000000 7 H 3.063785 0.000000 8 H 3.806847 2.496312 0.000000 9 H 2.643989 2.501607 1.774036 0.000000 10 H 2.713824 3.073327 1.777716 1.776804 0.000000 11 H 4.199249 2.276912 2.520907 3.642303 3.058725 12 H 0.971527 3.793188 4.772632 3.571462 3.631962 11 12 11 H 0.000000 12 H 4.956183 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 -0.826422 -0.075674 0.083163 2 6 0 0.676237 -0.171612 0.358213 3 6 0 1.468874 1.107735 0.094674 4 8 0 -1.597991 -0.996907 0.198301 5 8 0 1.131563 -1.256587 -0.444479 6 8 0 -1.224346 1.174010 -0.276933 7 1 0 0.750177 -0.433610 1.427061 8 1 0 2.525678 0.940049 0.335166 9 1 0 1.106766 1.936523 0.710574 10 1 0 1.393420 1.395548 -0.957422 11 1 0 2.023726 -1.484045 -0.141054 12 1 0 -2.185708 1.118715 -0.405736 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1052474 3.2775563 2.1763708 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.0289344409 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) = -343.593869965 A.U. after 12 cycles Convg = 0.3560D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004224238 RMS 0.000807740 Step number 9 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.32D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00081 0.00260 0.01416 0.03957 0.04252 Eigenvalues --- 0.05289 0.05427 0.05614 0.05772 0.09126 Eigenvalues --- 0.15747 0.16017 0.16074 0.16301 0.16749 Eigenvalues --- 0.18702 0.20444 0.22905 0.28275 0.32010 Eigenvalues --- 0.34354 0.34554 0.34592 0.34703 0.36609 Eigenvalues --- 0.41658 0.50933 0.51706 1.02050 1.35083 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.98319 0.01681 Cosine: 1.000 > 0.970 Length: 0.999 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02427401 RMS(Int)= 0.00038901 Iteration 2 RMS(Cart)= 0.00050835 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89248 0.00119 0.00009 -0.00273 -0.00265 2.88983 R2 2.28121 -0.00035 -0.00001 0.00060 0.00059 2.28180 R3 2.57011 -0.00315 -0.00005 -0.00183 -0.00188 2.56823 R4 2.88730 -0.00028 -0.00003 0.00134 0.00131 2.88861 R5 2.69165 -0.00008 0.00000 0.00025 0.00025 2.69191 R6 2.08431 0.00001 -0.00001 0.00032 0.00032 2.08463 R7 2.07250 0.00003 0.00001 -0.00029 -0.00029 2.07221 R8 2.06780 -0.00003 0.00000 -0.00014 -0.00014 2.06766 R9 2.06615 -0.00003 -0.00000 0.00021 0.00020 2.06635 R10 1.83192 -0.00000 0.00001 -0.00055 -0.00054 1.83138 R11 1.83592 0.00422 0.00009 -0.00176 -0.00167 1.83425 A1 2.16821 0.00012 -0.00003 0.00197 0.00193 2.17014 A2 1.97404 -0.00075 -0.00001 -0.00034 -0.00036 1.97368 A3 2.14059 0.00063 0.00004 -0.00176 -0.00173 2.13887 A4 2.01066 -0.00025 -0.00002 0.00096 0.00094 2.01160 A5 1.83413 -0.00008 -0.00006 0.00267 0.00260 1.83674 A6 1.82848 -0.00009 -0.00001 -0.00007 -0.00009 1.82839 A7 1.95495 0.00022 0.00003 -0.00141 -0.00138 1.95357 A8 1.90844 0.00021 0.00006 -0.00207 -0.00201 1.90643 A9 1.92169 -0.00004 0.00001 0.00015 0.00015 1.92185 A10 1.91139 0.00002 0.00002 -0.00098 -0.00096 1.91043 A11 1.94491 0.00007 0.00000 0.00043 0.00043 1.94534 A12 1.92900 0.00007 0.00001 -0.00075 -0.00074 1.92826 A13 1.88732 -0.00006 -0.00003 0.00129 0.00126 1.88858 A14 1.89416 -0.00006 0.00000 -0.00019 -0.00019 1.89396 A15 1.89589 -0.00005 -0.00001 0.00024 0.00023 1.89613 A16 1.87186 0.00000 -0.00001 0.00035 0.00034 1.87220 A17 1.84661 -0.00050 -0.00001 -0.00238 -0.00239 1.84422 D1 3.10201 -0.00030 0.00066 -0.04396 -0.04329 3.05872 D2 0.94181 -0.00036 0.00069 -0.04476 -0.04408 0.89773 D3 -1.08372 -0.00024 0.00071 -0.04603 -0.04532 -1.12904 D4 -0.06716 -0.00012 0.00078 -0.04950 -0.04872 -0.11588 D5 -2.22737 -0.00018 0.00080 -0.05030 -0.04950 -2.27687 D6 2.03029 -0.00006 0.00083 -0.05157 -0.05074 1.97955 D7 -3.12125 -0.00002 -0.00012 0.00696 0.00683 -3.11442 D8 -0.00675 0.00015 -0.00000 0.00159 0.00159 -0.00516 D9 3.12673 -0.00001 -0.00003 0.00243 0.00239 3.12913 D10 1.03936 0.00001 -0.00001 0.00119 0.00117 1.04053 D11 -1.07053 -0.00002 -0.00001 0.00111 0.00109 -1.06944 D12 -1.06142 -0.00013 -0.00011 0.00559 0.00547 -1.05595 D13 3.13439 -0.00012 -0.00009 0.00435 0.00426 3.13864 D14 1.02449 -0.00015 -0.00009 0.00427 0.00418 1.02867 D15 1.07373 0.00012 -0.00004 0.00338 0.00334 1.07707 D16 -1.01364 0.00013 -0.00002 0.00214 0.00212 -1.01152 D17 -3.12353 0.00010 -0.00002 0.00206 0.00204 -3.12149 D18 -2.90894 -0.00006 -0.00070 0.03302 0.03232 -2.87662 D19 1.17897 0.00018 -0.00065 0.03086 0.03021 1.20918 D20 -0.94862 -0.00021 -0.00075 0.03436 0.03361 -0.91501 Item Value Threshold Converged? Maximum Force 0.004224 0.002500 NO RMS Force 0.000808 0.001667 YES Maximum Displacement 0.101584 0.010000 NO RMS Displacement 0.024262 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529233 0.000000 3 C 2.582608 1.528587 0.000000 4 O 1.207477 2.424830 3.721132 0.000000 5 O 2.347930 1.424495 2.447918 2.802776 0.000000 6 O 1.359050 2.411490 2.721768 2.251839 3.408575 7 H 2.101188 1.103139 2.159696 2.725742 2.080114 8 H 3.510784 2.157747 1.096567 4.557496 2.711982 9 H 2.861567 2.181173 1.094157 4.032957 3.395639 10 H 2.858794 2.168394 1.093467 3.990271 2.714405 11 H 3.184100 1.946288 2.674163 3.650626 0.969127 12 H 1.871254 3.226877 3.689509 2.272315 4.094649 6 7 8 9 10 6 O 0.000000 7 H 3.041609 0.000000 8 H 3.807569 2.495660 0.000000 9 H 2.629340 2.500121 1.774664 0.000000 10 H 2.736579 3.072642 1.777556 1.776978 0.000000 11 H 4.215885 2.266030 2.533015 3.651008 3.079667 12 H 0.970646 3.772769 4.772095 3.560813 3.648491 11 12 11 H 0.000000 12 H 4.966472 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 -0.825115 -0.079454 0.078826 2 6 0 0.676350 -0.160335 0.357422 3 6 0 1.462963 1.118240 0.069216 4 8 0 -1.586007 -1.012599 0.169844 5 8 0 1.142822 -1.258739 -0.420460 6 8 0 -1.239675 1.172812 -0.248259 7 1 0 0.750367 -0.398013 1.432106 8 1 0 2.520299 0.959360 0.312643 9 1 0 1.096544 1.957280 0.668323 10 1 0 1.386349 1.384347 -0.988606 11 1 0 2.023698 -1.491605 -0.090253 12 1 0 -2.199566 1.106132 -0.375994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1052659 3.2918794 2.1670159 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.0542851602 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) = -343.593918620 A.U. after 12 cycles Convg = 0.3652D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005101649 RMS 0.000886232 Step number 10 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.93D+00 RLast= 1.29D-01 DXMaxT set to 6.00D-01 Eigenvalues --- -2.40798 0.00001 0.00260 0.01192 0.03961 Eigenvalues --- 0.04189 0.05310 0.05429 0.05616 0.05745 Eigenvalues --- 0.09021 0.15686 0.16000 0.16092 0.16350 Eigenvalues --- 0.16920 0.18685 0.20704 0.24811 0.28594 Eigenvalues --- 0.31190 0.34355 0.34547 0.34583 0.34628 Eigenvalues --- 0.35763 0.42897 0.51555 0.59570 1.02177 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.407981 Eigenvector: 1 R1 0.28070 R2 -0.18458 R3 0.66707 R4 -0.09715 R5 -0.21638 R6 0.00898 R7 -0.00126 R8 -0.01553 R9 -0.00742 R10 0.07586 R11 0.39085 A1 -0.07403 A2 -0.14392 A3 0.21855 A4 -0.17420 A5 0.06019 A6 0.02295 A7 0.07111 A8 0.06460 A9 -0.04962 A10 0.03563 A11 -0.01468 A12 0.03589 A13 -0.01727 A14 -0.03512 A15 -0.00660 A16 0.02561 A17 0.28042 D1 -0.03509 D2 -0.05908 D3 -0.03908 D4 -0.01058 D5 -0.03456 D6 -0.01457 D7 -0.01110 D8 0.00677 D9 -0.01955 D10 -0.01207 D11 -0.01834 D12 -0.01298 D13 -0.00550 D14 -0.01176 D15 0.01644 D16 0.02392 D17 0.01766 D18 -0.09061 D19 0.04027 D20 -0.05563 Cosine: 0.953 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.30847 -2.30847 Cosine: 0.953 > 0.500 Length: 1.521 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.10136509 RMS(Int)= 0.01242868 Iteration 2 RMS(Cart)= 0.01624818 RMS(Int)= 0.00019256 Iteration 3 RMS(Cart)= 0.00025906 RMS(Int)= 0.00003067 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88983 0.00167 -0.00533 -0.00208 -0.00742 2.88242 R2 2.28180 -0.00066 0.00119 0.00253 0.00372 2.28552 R3 2.56823 -0.00214 -0.00378 -0.01847 -0.02226 2.54598 R4 2.88861 -0.00044 0.00264 0.00249 0.00514 2.89375 R5 2.69191 -0.00043 0.00051 0.00156 0.00207 2.69397 R6 2.08463 0.00002 0.00064 0.00072 0.00136 2.08599 R7 2.07221 0.00002 -0.00058 -0.00054 -0.00111 2.07110 R8 2.06766 -0.00005 -0.00028 -0.00036 -0.00064 2.06702 R9 2.06635 -0.00004 0.00041 0.00059 0.00100 2.06735 R10 1.83138 0.00013 -0.00109 -0.00145 -0.00253 1.82885 R11 1.83425 0.00510 -0.00335 0.00557 0.00221 1.83647 A1 2.17014 -0.00002 0.00389 0.00424 0.00805 2.17819 A2 1.97368 -0.00099 -0.00072 -0.00224 -0.00304 1.97065 A3 2.13887 0.00102 -0.00347 -0.00231 -0.00586 2.13301 A4 2.01160 -0.00054 0.00189 0.00115 0.00306 2.01466 A5 1.83674 0.00001 0.00524 0.00510 0.01034 1.84708 A6 1.82839 -0.00005 -0.00017 -0.00096 -0.00113 1.82726 A7 1.95357 0.00033 -0.00278 -0.00341 -0.00623 1.94734 A8 1.90643 0.00032 -0.00405 -0.00287 -0.00693 1.89950 A9 1.92185 -0.00012 0.00031 0.00143 0.00169 1.92354 A10 1.91043 0.00007 -0.00193 -0.00225 -0.00418 1.90625 A11 1.94534 0.00006 0.00087 0.00221 0.00307 1.94841 A12 1.92826 0.00012 -0.00149 -0.00217 -0.00366 1.92460 A13 1.88858 -0.00008 0.00254 0.00250 0.00505 1.89362 A14 1.89396 -0.00011 -0.00039 -0.00068 -0.00110 1.89287 A15 1.89613 -0.00007 0.00047 0.00044 0.00091 1.89703 A16 1.87220 0.00004 0.00069 0.00021 0.00090 1.87310 A17 1.84422 -0.00006 -0.00480 -0.01091 -0.01571 1.82851 D1 3.05872 -0.00036 -0.08715 -0.12565 -0.21276 2.84596 D2 0.89773 -0.00045 -0.08873 -0.12586 -0.21458 0.68315 D3 -1.12904 -0.00031 -0.09123 -0.12923 -0.22044 -1.34948 D4 -0.11588 -0.00014 -0.09806 -0.13624 -0.23431 -0.35019 D5 -2.27687 -0.00023 -0.09964 -0.13645 -0.23614 -2.51301 D6 1.97955 -0.00008 -0.10214 -0.13982 -0.24199 1.73755 D7 -3.11442 -0.00004 0.01376 0.01881 0.03248 -3.08194 D8 -0.00516 0.00016 0.00320 0.00858 0.01186 0.00671 D9 3.12913 -0.00004 0.00481 0.00359 0.00840 3.13752 D10 1.04053 -0.00001 0.00236 0.00055 0.00291 1.04345 D11 -1.06944 -0.00005 0.00220 -0.00000 0.00221 -1.06723 D12 -1.05595 -0.00015 0.01102 0.00857 0.01956 -1.03639 D13 3.13864 -0.00013 0.00857 0.00553 0.01408 -3.13047 D14 1.02867 -0.00017 0.00841 0.00498 0.01337 1.04204 D15 1.07707 0.00014 0.00672 0.00612 0.01285 1.08992 D16 -1.01152 0.00016 0.00426 0.00308 0.00736 -1.00416 D17 -3.12149 0.00013 0.00410 0.00253 0.00666 -3.11484 D18 -2.87662 -0.00020 0.06506 0.06124 0.12628 -2.75034 D19 1.20918 0.00025 0.06081 0.05840 0.11921 1.32838 D20 -0.91501 -0.00030 0.06765 0.06336 0.13104 -0.78397 Item Value Threshold Converged? Maximum Force 0.005102 0.002500 NO RMS Force 0.000886 0.001667 YES Maximum Displacement 0.473987 0.010000 NO RMS Displacement 0.113847 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525310 0.000000 3 C 2.584091 1.531305 0.000000 4 O 1.209447 2.427979 3.712348 0.000000 5 O 2.354820 1.425588 2.445941 2.745488 0.000000 6 O 1.347272 2.396179 2.749242 2.239442 3.481614 7 H 2.097440 1.103857 2.157481 2.808695 2.082811 8 H 3.508193 2.156625 1.095978 4.548922 2.696192 9 H 2.868405 2.185513 1.093817 4.068277 3.395982 10 H 2.857867 2.168534 1.093994 3.925942 2.713858 11 H 3.170130 1.946898 2.726459 3.574252 0.967786 12 H 1.851209 3.206798 3.711138 2.241235 4.146913 6 7 8 9 10 6 O 0.000000 7 H 2.923688 0.000000 8 H 3.821511 2.493540 0.000000 9 H 2.587654 2.496653 1.777145 0.000000 10 H 2.867299 3.070191 1.776803 1.777710 0.000000 11 H 4.263040 2.227230 2.584971 3.686884 3.157140 12 H 0.971817 3.668944 4.782884 3.538090 3.750131 11 12 11 H 0.000000 12 H 4.988244 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 -0.820502 -0.090675 0.057735 2 6 0 0.675576 -0.106656 0.354496 3 6 0 1.440251 1.156062 -0.052576 4 8 0 -1.529258 -1.070301 0.030176 5 8 0 1.189429 -1.264410 -0.299617 6 8 0 -1.308358 1.153711 -0.111501 7 1 0 0.742506 -0.226216 1.449816 8 1 0 2.497908 1.037452 0.209073 9 1 0 1.054043 2.043382 0.457271 10 1 0 1.366181 1.312324 -1.132817 11 1 0 2.017111 -1.501534 0.142339 12 1 0 -2.264210 1.030197 -0.236076 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1227902 3.3328675 2.1376960 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.2562352688 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) = -343.594174284 A.U. after 13 cycles Convg = 0.7706D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008031236 RMS 0.001697799 Step number 11 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.22D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- -3.23941 0.00006 0.00257 0.00861 0.03958 Eigenvalues --- 0.04035 0.05252 0.05413 0.05562 0.05685 Eigenvalues --- 0.08832 0.15146 0.15910 0.16043 0.16300 Eigenvalues --- 0.16736 0.18620 0.19646 0.22312 0.25290 Eigenvalues --- 0.28871 0.34002 0.34433 0.34553 0.34598 Eigenvalues --- 0.34945 0.42308 0.51147 0.52939 1.02164 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 3.239411 Eigenvector: 1 R1 0.25570 R2 -0.17917 R3 0.73848 R4 -0.09080 R5 -0.21533 R6 0.01080 R7 -0.00179 R8 -0.01614 R9 -0.00713 R10 0.07571 R11 0.29019 A1 -0.08205 A2 -0.11801 A3 0.20062 A4 -0.16199 A5 0.05781 A6 0.02369 A7 0.06725 A8 0.05765 A9 -0.04893 A10 0.03526 A11 -0.01609 A12 0.03463 A13 -0.01613 A14 -0.03378 A15 -0.00566 A16 0.02545 A17 0.29448 D1 -0.03148 D2 -0.05522 D3 -0.03580 D4 -0.01351 D5 -0.03725 D6 -0.01783 D7 -0.00632 D8 0.00140 D9 -0.01809 D10 -0.01105 D11 -0.01681 D12 -0.00843 D13 -0.00140 D14 -0.00715 D15 0.01271 D16 0.01974 D17 0.01398 D18 -0.08304 D19 0.03625 D20 -0.04819 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.03954 -0.03954 Cosine: 0.997 > 0.970 Length: 1.054 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01098677 RMS(Int)= 0.00008658 Iteration 2 RMS(Cart)= 0.00009442 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88242 0.00270 -0.00029 0.00143 0.00113 2.88355 R2 2.28552 -0.00198 0.00015 -0.00023 -0.00009 2.28544 R3 2.54598 0.00803 -0.00088 -0.00248 -0.00336 2.54261 R4 2.89375 -0.00103 0.00020 -0.00044 -0.00024 2.89351 R5 2.69397 -0.00241 0.00008 -0.00035 -0.00027 2.69371 R6 2.08599 -0.00005 0.00005 -0.00043 -0.00037 2.08562 R7 2.07110 -0.00003 -0.00004 -0.00001 -0.00005 2.07104 R8 2.06702 -0.00008 -0.00003 0.00026 0.00024 2.06725 R9 2.06735 -0.00006 0.00004 0.00013 0.00017 2.06752 R10 1.82885 0.00086 -0.00010 0.00015 0.00005 1.82890 R11 1.83647 0.00446 0.00009 0.00551 0.00560 1.84207 A1 2.17819 -0.00036 0.00032 0.00290 0.00321 2.18140 A2 1.97065 -0.00224 -0.00012 -0.00431 -0.00444 1.96621 A3 2.13301 0.00262 -0.00023 0.00170 0.00146 2.13447 A4 2.01466 -0.00248 0.00012 -0.00508 -0.00496 2.00970 A5 1.84708 0.00105 0.00041 0.00214 0.00254 1.84962 A6 1.82726 0.00033 -0.00004 0.00016 0.00011 1.82736 A7 1.94734 0.00076 -0.00025 -0.00053 -0.00078 1.94656 A8 1.89950 0.00083 -0.00027 0.00083 0.00056 1.90005 A9 1.92354 -0.00052 0.00007 0.00282 0.00289 1.92642 A10 1.90625 0.00039 -0.00017 0.00002 -0.00014 1.90611 A11 1.94841 -0.00022 0.00012 0.00004 0.00016 1.94857 A12 1.92460 0.00039 -0.00014 -0.00052 -0.00066 1.92393 A13 1.89362 -0.00016 0.00020 0.00024 0.00044 1.89407 A14 1.89287 -0.00037 -0.00004 0.00008 0.00004 1.89291 A15 1.89703 -0.00004 0.00004 0.00014 0.00018 1.89721 A16 1.87310 0.00032 0.00004 0.00036 0.00040 1.87350 A17 1.82851 0.00311 -0.00062 -0.00270 -0.00332 1.82519 D1 2.84596 -0.00051 -0.00841 -0.01609 -0.02451 2.82146 D2 0.68315 -0.00065 -0.00849 -0.01367 -0.02215 0.66099 D3 -1.34948 -0.00067 -0.00872 -0.01785 -0.02657 -1.37604 D4 -0.35019 -0.00007 -0.00927 -0.01011 -0.01938 -0.36957 D5 -2.51301 -0.00020 -0.00934 -0.00769 -0.01703 -2.53003 D6 1.73755 -0.00022 -0.00957 -0.01187 -0.02144 1.71612 D7 -3.08194 -0.00027 0.00128 -0.00339 -0.00211 -3.08405 D8 0.00671 0.00007 0.00047 0.00246 0.00293 0.00963 D9 3.13752 -0.00030 0.00033 -0.00395 -0.00362 3.13391 D10 1.04345 -0.00022 0.00012 -0.00429 -0.00418 1.03927 D11 -1.06723 -0.00028 0.00009 -0.00415 -0.00406 -1.07129 D12 -1.03639 -0.00015 0.00077 -0.00530 -0.00453 -1.04092 D13 -3.13047 -0.00007 0.00056 -0.00565 -0.00509 -3.13556 D14 1.04204 -0.00013 0.00053 -0.00550 -0.00497 1.03707 D15 1.08992 0.00025 0.00051 -0.00154 -0.00103 1.08888 D16 -1.00416 0.00033 0.00029 -0.00189 -0.00160 -1.00576 D17 -3.11484 0.00027 0.00026 -0.00174 -0.00148 -3.11631 D18 -2.75034 -0.00116 0.00499 0.00033 0.00532 -2.74502 D19 1.32838 0.00073 0.00471 0.00555 0.01026 1.33865 D20 -0.78397 -0.00047 0.00518 0.00292 0.00810 -0.77587 Item Value Threshold Converged? Maximum Force 0.008031 0.002500 NO RMS Force 0.001698 0.001667 NO Maximum Displacement 0.043684 0.010000 NO RMS Displacement 0.010986 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525909 0.000000 3 C 2.580430 1.531180 0.000000 4 O 1.209401 2.430488 3.707707 0.000000 5 O 2.357453 1.425448 2.445074 2.745319 0.000000 6 O 1.345494 2.391743 2.741433 2.238721 3.484628 7 H 2.097899 1.103660 2.157639 2.821179 2.084583 8 H 3.505816 2.156389 1.095949 4.547832 2.697039 9 H 2.861916 2.185615 1.093944 4.063926 3.395505 10 H 2.854236 2.168008 1.094082 3.913587 2.710161 11 H 3.171613 1.947063 2.730623 3.575395 0.967812 12 H 1.849506 3.204945 3.705090 2.238394 4.150815 6 7 8 9 10 6 O 0.000000 7 H 2.909883 0.000000 8 H 3.812181 2.493275 0.000000 9 H 2.569500 2.497716 1.777507 0.000000 10 H 2.870558 3.069979 1.776875 1.777998 0.000000 11 H 4.262804 2.227527 2.591850 3.691423 3.159225 12 H 0.974781 3.660824 4.776248 3.523510 3.750821 11 12 11 H 0.000000 12 H 4.989543 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 -0.820468 -0.093375 0.058276 2 6 0 0.676029 -0.103146 0.356272 3 6 0 1.431582 1.160318 -0.064810 4 8 0 -1.525310 -1.075196 0.014957 5 8 0 1.196764 -1.263205 -0.287933 6 8 0 -1.309629 1.150231 -0.098310 7 1 0 0.742565 -0.209985 1.452733 8 1 0 2.489616 1.052925 0.200018 9 1 0 1.037381 2.051019 0.433158 10 1 0 1.358127 1.302069 -1.147181 11 1 0 2.022240 -1.496129 0.160392 12 1 0 -2.267386 1.022676 -0.227261 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1233792 3.3400563 2.1386816 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3339468011 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) = -343.594228877 A.U. after 10 cycles Convg = 0.9177D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009707280 RMS 0.001742524 Step number 12 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.54D-01 RLast= 5.82D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00004 0.00261 0.01080 0.03874 0.04137 Eigenvalues --- 0.05314 0.05429 0.05642 0.05759 0.08814 Eigenvalues --- 0.15787 0.15963 0.16062 0.16365 0.17047 Eigenvalues --- 0.18647 0.20561 0.23427 0.28851 0.31004 Eigenvalues --- 0.34039 0.34335 0.34576 0.34603 0.34756 Eigenvalues --- 0.42392 0.51637 0.59219 1.02079 4.93057 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.48915 -0.88132 0.39217 Cosine: 0.900 > 0.840 Length: 0.774 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02620643 RMS(Int)= 0.00053722 Iteration 2 RMS(Cart)= 0.00055710 RMS(Int)= 0.00001233 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88355 0.00270 0.00346 -0.00829 -0.00482 2.87873 R2 2.28544 -0.00184 -0.00150 0.00113 -0.00037 2.28507 R3 2.54261 0.00971 0.00708 -0.00105 0.00604 2.54865 R4 2.89351 -0.00074 -0.00213 0.00480 0.00267 2.89618 R5 2.69371 -0.00268 -0.00094 -0.00050 -0.00144 2.69226 R6 2.08562 0.00008 -0.00071 -0.00021 -0.00093 2.08469 R7 2.07104 -0.00001 0.00041 -0.00077 -0.00036 2.07068 R8 2.06725 -0.00024 0.00037 -0.00004 0.00033 2.06758 R9 2.06752 -0.00011 -0.00031 0.00053 0.00022 2.06774 R10 1.82890 0.00080 0.00102 -0.00139 -0.00037 1.82853 R11 1.84207 0.00184 0.00187 -0.00250 -0.00063 1.84144 A1 2.18140 -0.00093 -0.00159 0.01022 0.00864 2.19004 A2 1.96621 -0.00112 -0.00098 -0.00653 -0.00751 1.95871 A3 2.13447 0.00206 0.00301 -0.00389 -0.00087 2.13360 A4 2.00970 -0.00178 -0.00363 -0.00448 -0.00811 2.00158 A5 1.84962 0.00059 -0.00281 0.00968 0.00685 1.85647 A6 1.82736 0.00029 0.00050 0.00062 0.00110 1.82846 A7 1.94656 0.00081 0.00206 -0.00424 -0.00216 1.94440 A8 1.90005 0.00063 0.00299 -0.00465 -0.00166 1.89839 A9 1.92642 -0.00060 0.00075 0.00394 0.00469 1.93112 A10 1.90611 0.00047 0.00157 -0.00219 -0.00061 1.90549 A11 1.94857 -0.00018 -0.00113 0.00080 -0.00033 1.94825 A12 1.92393 0.00038 0.00111 -0.00283 -0.00172 1.92221 A13 1.89407 -0.00022 -0.00176 0.00373 0.00197 1.89604 A14 1.89291 -0.00042 0.00045 -0.00039 0.00007 1.89297 A15 1.89721 -0.00005 -0.00027 0.00096 0.00069 1.89790 A16 1.87350 0.00029 -0.00016 0.00154 0.00139 1.87488 A17 1.82519 0.00378 0.00454 -0.00691 -0.00238 1.82281 D1 2.82146 -0.00038 0.07145 -0.12182 -0.05039 2.77107 D2 0.66099 -0.00069 0.07332 -0.12074 -0.04742 0.61357 D3 -1.37604 -0.00041 0.07346 -0.12971 -0.05627 -1.43231 D4 -0.36957 -0.00022 0.08241 -0.12677 -0.04436 -0.41393 D5 -2.53003 -0.00054 0.08428 -0.12570 -0.04139 -2.57143 D6 1.71612 -0.00025 0.08442 -0.13466 -0.05023 1.66588 D7 -3.08405 -0.00012 -0.01377 0.00773 -0.00600 -3.09005 D8 0.00963 -0.00006 -0.00322 0.00339 0.00013 0.00976 D9 3.13391 -0.00017 -0.00506 0.00491 -0.00015 3.13376 D10 1.03927 -0.00010 -0.00319 0.00120 -0.00199 1.03727 D11 -1.07129 -0.00017 -0.00285 0.00138 -0.00148 -1.07277 D12 -1.04092 -0.00007 -0.00989 0.01116 0.00128 -1.03964 D13 -3.13556 0.00001 -0.00801 0.00744 -0.00056 -3.13612 D14 1.03707 -0.00006 -0.00768 0.00762 -0.00005 1.03702 D15 1.08888 0.00013 -0.00554 0.01019 0.00464 1.09353 D16 -1.00576 0.00020 -0.00367 0.00648 0.00280 -1.00296 D17 -3.11631 0.00013 -0.00333 0.00666 0.00331 -3.11300 D18 -2.74502 -0.00087 -0.04692 0.09563 0.04870 -2.69632 D19 1.33865 0.00043 -0.04173 0.09721 0.05549 1.39413 D20 -0.77587 -0.00050 -0.04743 0.10326 0.05584 -0.72003 Item Value Threshold Converged? Maximum Force 0.009707 0.002500 NO RMS Force 0.001743 0.001667 NO Maximum Displacement 0.100721 0.010000 NO RMS Displacement 0.026175 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523357 0.000000 3 C 2.572805 1.532595 0.000000 4 O 1.209205 2.433334 3.697909 0.000000 5 O 2.360832 1.424685 2.443848 2.745286 0.000000 6 O 1.348688 2.386178 2.731663 2.240856 3.497094 7 H 2.096206 1.103171 2.157281 2.845904 2.086857 8 H 3.499466 2.157037 1.095757 4.543705 2.694433 9 H 2.851923 2.186766 1.094119 4.056958 3.394551 10 H 2.844602 2.168097 1.094200 3.886214 2.707266 11 H 3.165399 1.947190 2.755958 3.563588 0.967617 12 H 1.850386 3.199497 3.691761 2.238270 4.161238 6 7 8 9 10 6 O 0.000000 7 H 2.882191 0.000000 8 H 3.799194 2.494036 0.000000 9 H 2.541150 2.496102 1.778750 0.000000 10 H 2.880185 3.068921 1.776858 1.778677 0.000000 11 H 4.266329 2.215664 2.623607 3.710578 3.190893 12 H 0.974450 3.641732 4.761846 3.495798 3.747530 11 12 11 H 0.000000 12 H 4.989063 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 -0.817325 -0.103483 0.057957 2 6 0 0.676279 -0.094015 0.357414 3 6 0 1.410971 1.173900 -0.091435 4 8 0 -1.511589 -1.090572 -0.018381 5 8 0 1.217680 -1.256183 -0.263859 6 8 0 -1.320395 1.141575 -0.067388 7 1 0 0.743297 -0.173111 1.455702 8 1 0 2.470782 1.088678 0.173556 9 1 0 1.001579 2.068205 0.387847 10 1 0 1.333448 1.289913 -1.176703 11 1 0 2.020889 -1.495656 0.219660 12 1 0 -2.275124 1.005001 -0.206645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1137523 3.3522659 2.1385214 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3752732117 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) = -343.594324531 A.U. after 12 cycles Convg = 0.4123D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007989569 RMS 0.001633086 Step number 13 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 1.52D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00004 0.00261 0.01156 0.03426 0.04115 Eigenvalues --- 0.05395 0.05524 0.05627 0.05770 0.08930 Eigenvalues --- 0.15825 0.15915 0.16040 0.16460 0.16979 Eigenvalues --- 0.19118 0.19645 0.22596 0.29054 0.29492 Eigenvalues --- 0.34270 0.34545 0.34596 0.34672 0.39473 Eigenvalues --- 0.42488 0.51646 0.56659 1.02027 3.46135 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 1.09611 0.48313 -0.65254 0.07330 Cosine: 0.974 > 0.710 Length: 0.909 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.05666109 RMS(Int)= 0.00229935 Iteration 2 RMS(Cart)= 0.00274803 RMS(Int)= 0.00001503 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00001462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001462 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87873 0.00411 0.00074 -0.00478 -0.00404 2.87468 R2 2.28507 -0.00211 -0.00036 0.00096 0.00060 2.28567 R3 2.54865 0.00799 0.00026 -0.00199 -0.00172 2.54693 R4 2.89618 -0.00087 -0.00026 0.00433 0.00407 2.90026 R5 2.69226 -0.00273 -0.00044 -0.00096 -0.00140 2.69086 R6 2.08469 0.00033 -0.00040 -0.00032 -0.00073 2.08396 R7 2.07068 0.00001 0.00002 -0.00066 -0.00065 2.07003 R8 2.06758 -0.00052 0.00022 -0.00042 -0.00020 2.06738 R9 2.06774 -0.00018 0.00004 0.00037 0.00041 2.06815 R10 1.82853 0.00076 0.00018 -0.00122 -0.00105 1.82749 R11 1.84144 0.00213 0.00302 -0.00067 0.00236 1.84380 A1 2.19004 -0.00204 0.00210 0.00756 0.00965 2.19969 A2 1.95871 0.00037 -0.00307 -0.00474 -0.00782 1.95089 A3 2.13360 0.00165 0.00119 -0.00302 -0.00183 2.13177 A4 2.00158 -0.00068 -0.00388 -0.00342 -0.00731 1.99428 A5 1.85647 -0.00014 0.00137 0.00770 0.00904 1.86551 A6 1.82846 0.00016 0.00025 0.00094 0.00114 1.82960 A7 1.94440 0.00084 -0.00020 -0.00375 -0.00393 1.94047 A8 1.89839 0.00043 0.00067 -0.00310 -0.00244 1.89595 A9 1.93112 -0.00070 0.00200 0.00223 0.00421 1.93532 A10 1.90549 0.00047 0.00017 -0.00174 -0.00158 1.90391 A11 1.94825 -0.00008 -0.00016 0.00088 0.00072 1.94896 A12 1.92221 0.00045 -0.00028 -0.00208 -0.00237 1.91985 A13 1.89604 -0.00027 0.00008 0.00294 0.00302 1.89905 A14 1.89297 -0.00047 0.00011 -0.00083 -0.00073 1.89225 A15 1.89790 -0.00011 0.00010 0.00087 0.00097 1.89887 A16 1.87488 0.00044 0.00030 0.00232 0.00261 1.87750 A17 1.82281 0.00407 -0.00100 -0.00374 -0.00474 1.81806 D1 2.77107 -0.00028 -0.00344 -0.10831 -0.11178 2.65929 D2 0.61357 -0.00080 -0.00166 -0.10700 -0.10864 0.50493 D3 -1.43231 -0.00002 -0.00464 -0.11342 -0.11807 -1.55037 D4 -0.41393 -0.00050 0.00169 -0.11357 -0.11189 -0.52582 D5 -2.57143 -0.00102 0.00347 -0.11226 -0.10876 -2.68018 D6 1.66588 -0.00024 0.00049 -0.11867 -0.11818 1.54770 D7 -3.09005 0.00019 -0.00418 0.00629 0.00213 -3.08792 D8 0.00976 -0.00013 0.00084 0.00154 0.00236 0.01212 D9 3.13376 0.00002 -0.00273 0.00443 0.00170 3.13546 D10 1.03727 0.00010 -0.00283 0.00136 -0.00147 1.03580 D11 -1.07277 -0.00000 -0.00266 0.00110 -0.00156 -1.07433 D12 -1.03964 -0.00002 -0.00393 0.00922 0.00530 -1.03434 D13 -3.13612 0.00007 -0.00404 0.00615 0.00212 -3.13400 D14 1.03702 -0.00004 -0.00386 0.00588 0.00203 1.03906 D15 1.09353 -0.00006 -0.00109 0.00748 0.00638 1.09991 D16 -1.00296 0.00002 -0.00119 0.00441 0.00321 -0.99975 D17 -3.11300 -0.00008 -0.00102 0.00415 0.00312 -3.10988 D18 -2.69632 -0.00042 -0.00150 0.08167 0.08015 -2.61617 D19 1.39413 -0.00001 0.00254 0.08303 0.08558 1.47971 D20 -0.72003 -0.00064 0.00045 0.08798 0.08846 -0.63157 Item Value Threshold Converged? Maximum Force 0.007990 0.002500 NO RMS Force 0.001633 0.001667 YES Maximum Displacement 0.221662 0.010000 NO RMS Displacement 0.056540 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521217 0.000000 3 C 2.566782 1.534750 0.000000 4 O 1.209524 2.437570 3.679453 0.000000 5 O 2.366449 1.423942 2.441780 2.735589 0.000000 6 O 1.347775 2.377374 2.743654 2.239191 3.522150 7 H 2.094970 1.102786 2.157072 2.894059 2.088875 8 H 3.493828 2.157510 1.095413 4.532515 2.687989 9 H 2.844703 2.189104 1.094013 4.050562 3.393293 10 H 2.836241 2.168435 1.094418 3.833723 2.703588 11 H 3.153851 1.947903 2.795138 3.538017 0.967064 12 H 1.847214 3.191568 3.696338 2.231462 4.181651 6 7 8 9 10 6 O 0.000000 7 H 2.819102 0.000000 8 H 3.800409 2.494628 0.000000 9 H 2.523423 2.495140 1.780310 0.000000 10 H 2.941470 3.067843 1.776290 1.779387 0.000000 11 H 4.268791 2.196902 2.672334 3.740056 3.239210 12 H 0.975697 3.595116 4.760139 3.479363 3.785891 11 12 11 H 0.000000 12 H 4.983717 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 -0.813274 -0.115222 0.050757 2 6 0 0.675985 -0.069305 0.357516 3 6 0 1.386190 1.192349 -0.151694 4 8 0 -1.479809 -1.114353 -0.092125 5 8 0 1.250365 -1.245090 -0.203936 6 8 0 -1.352151 1.119193 0.002491 7 1 0 0.738105 -0.088508 1.458384 8 1 0 2.446419 1.140409 0.118759 9 1 0 0.955942 2.100469 0.280822 10 1 0 1.309894 1.250603 -1.241894 11 1 0 2.011769 -1.486957 0.341021 12 1 0 -2.302777 0.959055 -0.148012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1139242 3.3536737 2.1372759 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.4069138577 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) = -343.594458119 A.U. after 12 cycles Convg = 0.7001D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009663084 RMS 0.001943097 Step number 14 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 3.14D-01 DXMaxT set to 9.42D-01 Eigenvalues --- 0.00015 0.00248 0.00934 0.01200 0.04084 Eigenvalues --- 0.05400 0.05423 0.05557 0.05724 0.08871 Eigenvalues --- 0.12324 0.15850 0.16015 0.16113 0.16549 Eigenvalues --- 0.17995 0.19663 0.22353 0.29019 0.29231 Eigenvalues --- 0.34275 0.34546 0.34596 0.34670 0.40209 Eigenvalues --- 0.42666 0.51650 0.55878 1.01875 3.44655 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.750 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 5.30892 -4.30892 Cosine: 0.750 > 0.500 Length: 2.034 GDIIS step was calculated using 2 of the last 14 vectors. Maximum step size ( 0.942) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.10825798 RMS(Int)= 0.05137855 Iteration 2 RMS(Cart)= 0.06092533 RMS(Int)= 0.00285860 Iteration 3 RMS(Cart)= 0.00319931 RMS(Int)= 0.00024890 Iteration 4 RMS(Cart)= 0.00000748 RMS(Int)= 0.00024884 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024884 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87468 0.00490 -0.01122 0.01449 0.00327 2.87796 R2 2.28567 -0.00258 0.00167 -0.00356 -0.00189 2.28378 R3 2.54693 0.00966 -0.00478 0.01367 0.00888 2.55581 R4 2.90026 -0.00126 0.01130 0.00322 0.01452 2.91477 R5 2.69086 -0.00297 -0.00389 -0.00925 -0.01314 2.67772 R6 2.08396 0.00041 -0.00202 -0.00558 -0.00759 2.07637 R7 2.07003 0.00001 -0.00180 0.00020 -0.00160 2.06843 R8 2.06738 -0.00061 -0.00055 -0.00078 -0.00133 2.06605 R9 2.06815 -0.00020 0.00114 -0.00072 0.00042 2.06857 R10 1.82749 0.00091 -0.00290 0.00064 -0.00226 1.82523 R11 1.84380 0.00105 0.00654 0.01906 0.02559 1.86939 A1 2.19969 -0.00287 0.02676 0.01093 0.03739 2.23708 A2 1.95089 0.00096 -0.02169 -0.01888 -0.04087 1.91001 A3 2.13177 0.00189 -0.00508 0.00971 0.00432 2.13609 A4 1.99428 -0.00061 -0.02027 -0.03160 -0.05189 1.94239 A5 1.86551 -0.00030 0.02508 0.00436 0.02865 1.89416 A6 1.82960 0.00023 0.00315 0.00727 0.00980 1.83940 A7 1.94047 0.00096 -0.01090 -0.00086 -0.01151 1.92896 A8 1.89595 0.00042 -0.00676 0.01227 0.00553 1.90149 A9 1.93532 -0.00080 0.01167 0.00945 0.02073 1.95605 A10 1.90391 0.00054 -0.00438 0.00398 -0.00042 1.90349 A11 1.94896 -0.00013 0.00199 -0.00099 0.00100 1.94996 A12 1.91985 0.00050 -0.00657 -0.00136 -0.00795 1.91189 A13 1.89905 -0.00030 0.00837 -0.00112 0.00724 1.90630 A14 1.89225 -0.00053 -0.00201 -0.00266 -0.00472 1.88752 A15 1.89887 -0.00011 0.00269 0.00207 0.00476 1.90364 A16 1.87750 0.00057 0.00725 0.00941 0.01666 1.89416 A17 1.81806 0.00494 -0.01316 0.01621 0.00305 1.82111 D1 2.65929 -0.00028 -0.31000 -0.04684 -0.35718 2.30211 D2 0.50493 -0.00088 -0.30131 -0.02807 -0.32915 0.17578 D3 -1.55037 0.00006 -0.32745 -0.04436 -0.37208 -1.92246 D4 -0.52582 -0.00057 -0.31032 -0.00126 -0.31166 -0.83748 D5 -2.68018 -0.00117 -0.30163 0.01752 -0.28362 -2.96381 D6 1.54770 -0.00023 -0.32776 0.00122 -0.32656 1.22114 D7 -3.08792 0.00023 0.00591 -0.05517 -0.04886 -3.13677 D8 0.01212 -0.00018 0.00654 -0.01156 -0.00543 0.00669 D9 3.13546 0.00008 0.00472 -0.01445 -0.00994 3.12552 D10 1.03580 0.00018 -0.00408 -0.01507 -0.01934 1.01646 D11 -1.07433 0.00006 -0.00433 -0.01610 -0.02060 -1.09493 D12 -1.03434 -0.00003 0.01469 -0.03226 -0.01733 -1.05167 D13 -3.13400 0.00007 0.00588 -0.03287 -0.02674 3.12245 D14 1.03906 -0.00005 0.00564 -0.03390 -0.02800 1.01106 D15 1.09991 -0.00013 0.01770 -0.01276 0.00487 1.10478 D16 -0.99975 -0.00003 0.00890 -0.01337 -0.00454 -1.00429 D17 -3.10988 -0.00015 0.00865 -0.01440 -0.00580 -3.11568 D18 -2.61617 -0.00043 0.22229 0.01435 0.23618 -2.37999 D19 1.47971 -0.00008 0.23734 0.05146 0.28896 1.76867 D20 -0.63157 -0.00072 0.24533 0.03005 0.27567 -0.35590 Item Value Threshold Converged? Maximum Force 0.009663 0.002500 NO RMS Force 0.001943 0.001667 NO Maximum Displacement 0.579566 0.010000 NO RMS Displacement 0.163114 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522950 0.000000 3 C 2.530682 1.542432 0.000000 4 O 1.208524 2.460698 3.577766 0.000000 5 O 2.387192 1.416987 2.432959 2.755623 0.000000 6 O 1.352475 2.349323 2.766702 2.245175 3.560478 7 H 2.101151 1.098769 2.164939 3.046223 2.094118 8 H 3.469326 2.163315 1.094567 4.476112 2.685701 9 H 2.788972 2.196090 1.093309 3.949161 3.385297 10 H 2.792136 2.169549 1.094638 3.617570 2.675290 11 H 3.116507 1.952061 2.928144 3.511626 0.965869 12 H 1.862959 3.187780 3.685074 2.245754 4.239913 6 7 8 9 10 6 O 0.000000 7 H 2.636572 0.000000 8 H 3.783111 2.505329 0.000000 9 H 2.469973 2.507283 1.783649 0.000000 10 H 3.103539 3.069115 1.772755 1.782021 0.000000 11 H 4.222712 2.166412 2.867365 3.850847 3.367242 12 H 0.989240 3.496185 4.731697 3.392970 3.860208 11 12 11 H 0.000000 12 H 4.952034 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 -0.798283 -0.166223 0.043652 2 6 0 0.680005 -0.001324 0.370530 3 6 0 1.273329 1.238744 -0.328966 4 8 0 -1.377040 -1.164538 -0.315424 5 8 0 1.364128 -1.174527 -0.033726 6 8 0 -1.431029 1.017275 0.211440 7 1 0 0.723254 0.147801 1.458272 8 1 0 2.329447 1.331589 -0.056807 9 1 0 0.746742 2.153976 -0.045449 10 1 0 1.210860 1.111814 -1.414424 11 1 0 1.985738 -1.422689 0.662636 12 1 0 -2.374820 0.824656 -0.013839 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0960111 3.3067581 2.1749644 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3643647708 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) = -343.594587412 A.U. after 14 cycles Convg = 0.3486D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011018171 RMS 0.002900378 Step number 15 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.83D-01 RLast= 9.42D-01 DXMaxT set to 9.42D-01 Eigenvalues --- 0.00005 0.00261 0.01187 0.03329 0.04202 Eigenvalues --- 0.05442 0.05726 0.05778 0.05985 0.08548 Eigenvalues --- 0.15770 0.16002 0.16028 0.16484 0.16829 Eigenvalues --- 0.19111 0.19597 0.26750 0.29184 0.29510 Eigenvalues --- 0.34279 0.34549 0.34597 0.34682 0.40320 Eigenvalues --- 0.43284 0.51651 0.64486 1.02174 3.25271 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.453 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08739715 RMS(Int)= 0.00479147 Iteration 2 RMS(Cart)= 0.00616988 RMS(Int)= 0.00004633 Iteration 3 RMS(Cart)= 0.00001988 RMS(Int)= 0.00004475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004475 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87796 0.00503 0.00000 -0.01561 -0.01561 2.86235 R2 2.28378 -0.00318 0.00000 0.00206 0.00206 2.28584 R3 2.55581 0.00870 0.00000 -0.00465 -0.00465 2.55116 R4 2.91477 -0.00272 0.00000 0.00027 0.00027 2.91504 R5 2.67772 -0.00072 0.00000 0.00537 0.00537 2.68309 R6 2.07637 0.00145 0.00000 0.00264 0.00264 2.07902 R7 2.06843 0.00022 0.00000 -0.00121 -0.00121 2.06722 R8 2.06605 -0.00075 0.00000 0.00029 0.00029 2.06634 R9 2.06857 -0.00009 0.00000 0.00120 0.00120 2.06977 R10 1.82523 0.00090 0.00000 -0.00169 -0.00169 1.82354 R11 1.86939 -0.01102 0.00000 -0.01868 -0.01868 1.85072 A1 2.23708 -0.00739 0.00000 0.00071 0.00059 2.23767 A2 1.91001 0.00730 0.00000 0.00669 0.00657 1.91658 A3 2.13609 0.00009 0.00000 -0.00735 -0.00747 2.12862 A4 1.94239 0.00306 0.00000 0.01001 0.01003 1.95242 A5 1.89416 -0.00197 0.00000 0.01059 0.01060 1.90476 A6 1.83940 0.00005 0.00000 0.00034 0.00038 1.83978 A7 1.92896 0.00024 0.00000 -0.00715 -0.00726 1.92170 A8 1.90149 -0.00063 0.00000 -0.01225 -0.01228 1.88920 A9 1.95605 -0.00068 0.00000 -0.00080 -0.00090 1.95515 A10 1.90349 0.00041 0.00000 -0.00499 -0.00500 1.89849 A11 1.94996 -0.00016 0.00000 -0.00020 -0.00020 1.94976 A12 1.91189 0.00029 0.00000 -0.00259 -0.00260 1.90930 A13 1.90630 -0.00024 0.00000 0.00582 0.00582 1.91212 A14 1.88752 -0.00027 0.00000 0.00139 0.00138 1.88890 A15 1.90364 -0.00003 0.00000 0.00066 0.00066 1.90430 A16 1.89416 -0.00030 0.00000 -0.00100 -0.00100 1.89316 A17 1.82111 0.00437 0.00000 -0.01208 -0.01208 1.80903 D1 2.30211 0.00025 0.00000 -0.14012 -0.14007 2.16204 D2 0.17578 -0.00067 0.00000 -0.14464 -0.14466 0.03112 D3 -1.92246 0.00111 0.00000 -0.14933 -0.14931 -2.07177 D4 -0.83748 -0.00142 0.00000 -0.16918 -0.16916 -1.00664 D5 -2.96381 -0.00234 0.00000 -0.17370 -0.17375 -3.13756 D6 1.22114 -0.00056 0.00000 -0.17839 -0.17840 1.04274 D7 -3.13677 0.00113 0.00000 0.03492 0.03487 -3.10191 D8 0.00669 -0.00042 0.00000 0.00786 0.00792 0.01460 D9 3.12552 0.00055 0.00000 0.00467 0.00466 3.13019 D10 1.01646 0.00069 0.00000 0.00086 0.00085 1.01731 D11 -1.09493 0.00063 0.00000 0.00191 0.00191 -1.09302 D12 -1.05167 0.00025 0.00000 0.01990 0.01985 -1.03182 D13 3.12245 0.00039 0.00000 0.01608 0.01604 3.13849 D14 1.01106 0.00033 0.00000 0.01714 0.01710 1.02816 D15 1.10478 -0.00087 0.00000 0.00589 0.00593 1.11071 D16 -1.00429 -0.00074 0.00000 0.00208 0.00212 -1.00217 D17 -3.11568 -0.00079 0.00000 0.00313 0.00318 -3.11250 D18 -2.37999 0.00124 0.00000 0.13383 0.13381 -2.24618 D19 1.76867 -0.00142 0.00000 0.11899 0.11900 1.88768 D20 -0.35590 -0.00030 0.00000 0.14030 0.14031 -0.21559 Item Value Threshold Converged? Maximum Force 0.011018 0.002500 NO RMS Force 0.002900 0.001667 NO Maximum Displacement 0.242230 0.010000 NO RMS Displacement 0.087201 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514690 0.000000 3 C 2.532622 1.542573 0.000000 4 O 1.209612 2.454378 3.538415 0.000000 5 O 2.391671 1.419828 2.429237 2.756365 0.000000 6 O 1.350016 2.345842 2.864281 2.239315 3.572403 7 H 2.095316 1.100168 2.156958 3.086395 2.097069 8 H 3.464972 2.159276 1.093927 4.438792 2.666510 9 H 2.795165 2.196184 1.093460 3.921156 3.383593 10 H 2.794765 2.168238 1.095273 3.543598 2.674940 11 H 3.075823 1.953258 2.975060 3.473097 0.964977 12 H 1.845456 3.167602 3.755624 2.222729 4.232912 6 7 8 9 10 6 O 0.000000 7 H 2.551298 0.000000 8 H 3.853600 2.493370 0.000000 9 H 2.579161 2.496330 1.786931 0.000000 10 H 3.254494 3.063129 1.773637 1.783082 0.000000 11 H 4.165768 2.150693 2.928404 3.884556 3.422502 12 H 0.979356 3.413458 4.782011 3.478617 3.982837 11 12 11 H 0.000000 12 H 4.866248 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 0.793587 -0.155577 -0.017561 2 6 0 -0.669790 0.029951 -0.361642 3 6 0 -1.291163 1.222071 0.394848 4 8 0 1.340623 -1.143006 0.417061 5 8 0 -1.374924 -1.163665 -0.055083 6 8 0 1.476676 0.974283 -0.299254 7 1 0 -0.690600 0.256493 -1.438032 8 1 0 -2.340704 1.316876 0.101332 9 1 0 -0.765122 2.156231 0.179716 10 1 0 -1.252867 1.028952 1.472281 11 1 0 -1.888923 -1.422602 -0.829639 12 1 0 2.403412 0.744484 -0.081325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1256871 3.2220160 2.1951714 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.2388684585 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) = -343.594849196 A.U. after 15 cycles Convg = 0.5083D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011551823 RMS 0.002659804 Step number 16 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.91D-01 RLast= 4.57D-01 DXMaxT set to 9.42D-01 Eigenvalues --- 0.00010 0.00265 0.01144 0.03953 0.05072 Eigenvalues --- 0.05443 0.05647 0.05743 0.06244 0.08505 Eigenvalues --- 0.15263 0.15959 0.16060 0.16188 0.17179 Eigenvalues --- 0.19066 0.19410 0.21766 0.29108 0.29972 Eigenvalues --- 0.34383 0.34553 0.34602 0.34757 0.40172 Eigenvalues --- 0.42462 0.51664 0.57718 1.02000 2.83120 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.84057 0.15943 Cosine: 0.995 > 0.970 Length: 1.020 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04482522 RMS(Int)= 0.00139621 Iteration 2 RMS(Cart)= 0.00191730 RMS(Int)= 0.00002328 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00002322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002322 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86235 0.00734 0.00249 0.00075 0.00324 2.86559 R2 2.28584 -0.00346 -0.00033 -0.00177 -0.00210 2.28374 R3 2.55116 0.01155 0.00074 0.01042 0.01116 2.56232 R4 2.91504 -0.00284 -0.00004 -0.00970 -0.00974 2.90530 R5 2.68309 -0.00201 -0.00086 0.00541 0.00455 2.68764 R6 2.07902 0.00011 -0.00042 0.00154 0.00112 2.08013 R7 2.06722 0.00015 0.00019 0.00058 0.00077 2.06799 R8 2.06634 -0.00034 -0.00005 0.00127 0.00122 2.06756 R9 2.06977 -0.00036 -0.00019 -0.00017 -0.00036 2.06940 R10 1.82354 0.00155 0.00027 0.00159 0.00186 1.82540 R11 1.85072 -0.00221 0.00298 -0.01964 -0.01666 1.83406 A1 2.23767 -0.00632 -0.00009 -0.02189 -0.02199 2.21568 A2 1.91658 0.00385 -0.00105 0.02097 0.01993 1.93651 A3 2.12862 0.00248 0.00119 0.00109 0.00228 2.13090 A4 1.95242 -0.00073 -0.00160 0.01077 0.00915 1.96157 A5 1.90476 -0.00040 -0.00169 -0.00544 -0.00712 1.89764 A6 1.83978 0.00066 -0.00006 0.00583 0.00571 1.84549 A7 1.92170 0.00080 0.00116 -0.00241 -0.00122 1.92049 A8 1.88920 0.00062 0.00196 -0.00095 0.00096 1.89017 A9 1.95515 -0.00099 0.00014 -0.00735 -0.00719 1.94796 A10 1.89849 0.00085 0.00080 0.00114 0.00192 1.90041 A11 1.94976 -0.00053 0.00003 -0.00499 -0.00495 1.94480 A12 1.90930 0.00084 0.00041 0.00413 0.00454 1.91384 A13 1.91212 -0.00047 -0.00093 -0.00272 -0.00365 1.90846 A14 1.88890 -0.00057 -0.00022 0.00369 0.00345 1.89236 A15 1.90430 -0.00012 -0.00011 -0.00096 -0.00106 1.90323 A16 1.89316 0.00000 0.00016 -0.00831 -0.00815 1.88501 A17 1.80903 0.00708 0.00193 0.00992 0.01185 1.82088 D1 2.16204 -0.00065 0.02233 0.06177 0.08409 2.24613 D2 0.03112 -0.00090 0.02306 0.06145 0.08454 0.11566 D3 -2.07177 0.00010 0.02380 0.06969 0.09354 -1.97822 D4 -1.00664 0.00010 0.02697 0.06916 0.09607 -0.91057 D5 -3.13756 -0.00016 0.02770 0.06884 0.09653 -3.04103 D6 1.04274 0.00085 0.02844 0.07708 0.10552 1.14827 D7 -3.10191 -0.00083 -0.00556 -0.01078 -0.01641 -3.11832 D8 0.01460 -0.00030 -0.00126 -0.00439 -0.00557 0.00903 D9 3.13019 0.00013 -0.00074 -0.01738 -0.01813 3.11206 D10 1.01731 0.00049 -0.00014 -0.01157 -0.01170 1.00561 D11 -1.09302 0.00042 -0.00030 -0.00991 -0.01020 -1.10323 D12 -1.03182 -0.00032 -0.00316 -0.01870 -0.02186 -1.05368 D13 3.13849 0.00004 -0.00256 -0.01288 -0.01543 3.12306 D14 1.02816 -0.00002 -0.00273 -0.01122 -0.01394 1.01422 D15 1.11071 -0.00064 -0.00095 -0.02991 -0.03087 1.07984 D16 -1.00217 -0.00028 -0.00034 -0.02409 -0.02444 -1.02661 D17 -3.11250 -0.00034 -0.00051 -0.02243 -0.02294 -3.13545 D18 -2.24618 -0.00007 -0.02133 0.03030 0.00896 -2.23722 D19 1.88768 0.00058 -0.01897 0.02203 0.00305 1.89073 D20 -0.21559 -0.00010 -0.02237 0.02975 0.00739 -0.20820 Item Value Threshold Converged? Maximum Force 0.011552 0.002500 NO RMS Force 0.002660 0.001667 NO Maximum Displacement 0.155143 0.010000 NO RMS Displacement 0.044760 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516404 0.000000 3 C 2.537548 1.537417 0.000000 4 O 1.208503 2.441945 3.559513 0.000000 5 O 2.388949 1.422237 2.425835 2.729417 0.000000 6 O 1.355923 2.368249 2.847507 2.245026 3.585099 7 H 2.101594 1.100758 2.153602 3.053693 2.094653 8 H 3.469483 2.156473 1.094335 4.451986 2.673697 9 H 2.792400 2.188566 1.094106 3.938377 3.379588 10 H 2.809447 2.166893 1.095082 3.597299 2.668241 11 H 3.067773 1.950655 2.969194 3.423581 0.965962 12 H 1.852523 3.181982 3.741358 2.239738 4.237403 6 7 8 9 10 6 O 0.000000 7 H 2.629657 0.000000 8 H 3.848090 2.479756 0.000000 9 H 2.551077 2.497667 1.785482 0.000000 10 H 3.212305 3.062662 1.776027 1.782776 0.000000 11 H 4.196219 2.138277 2.930748 3.879997 3.414042 12 H 0.970541 3.473036 4.774424 3.456425 3.949848 11 12 11 H 0.000000 12 H 4.884961 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 -0.795257 -0.156451 0.030720 2 6 0 0.673481 0.022046 0.363025 3 6 0 1.292001 1.235444 -0.350242 4 8 0 -1.335130 -1.166281 -0.355622 5 8 0 1.370858 -1.163500 0.001217 6 8 0 -1.483028 0.993137 0.240349 7 1 0 0.714424 0.201249 1.448326 8 1 0 2.339618 1.328039 -0.047762 9 1 0 0.760139 2.158840 -0.102186 10 1 0 1.256885 1.082928 -1.434082 11 1 0 1.887199 -1.451097 0.765260 12 1 0 -2.401211 0.766954 0.021870 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1169918 3.2612415 2.1754416 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.2009658169 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) = -343.595095365 A.U. after 15 cycles Convg = 0.5391D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006579710 RMS 0.001783888 Step number 17 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.68D-01 RLast= 2.42D-01 DXMaxT set to 9.42D-01 Eigenvalues --- 0.00009 0.00268 0.00880 0.03937 0.04886 Eigenvalues --- 0.05484 0.05690 0.05739 0.06265 0.08636 Eigenvalues --- 0.15773 0.16027 0.16101 0.16517 0.17434 Eigenvalues --- 0.19303 0.20626 0.23162 0.29131 0.32196 Eigenvalues --- 0.34375 0.34544 0.34602 0.34948 0.39912 Eigenvalues --- 0.45423 0.51670 0.71491 1.01976 2.40605 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.06394 -0.03598 -0.02796 Cosine: 1.000 > 0.840 Length: 0.985 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.08016420 RMS(Int)= 0.00819700 Iteration 2 RMS(Cart)= 0.00747048 RMS(Int)= 0.00011257 Iteration 3 RMS(Cart)= 0.00009717 RMS(Int)= 0.00003289 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86559 0.00658 -0.00023 0.00458 0.00435 2.86994 R2 2.28374 -0.00220 -0.00008 -0.00263 -0.00270 2.28104 R3 2.56232 0.00539 0.00058 0.01114 0.01172 2.57405 R4 2.90530 -0.00090 -0.00062 -0.00119 -0.00181 2.90349 R5 2.68764 -0.00260 0.00044 -0.00121 -0.00077 2.68687 R6 2.08013 0.00006 0.00015 -0.00203 -0.00188 2.07825 R7 2.06799 -0.00010 0.00002 -0.00081 -0.00079 2.06720 R8 2.06756 -0.00068 0.00009 -0.00010 -0.00002 2.06755 R9 2.06940 -0.00034 0.00001 0.00010 0.00011 2.06951 R10 1.82540 0.00064 0.00007 -0.00034 -0.00027 1.82513 R11 1.83406 0.00546 -0.00159 -0.00488 -0.00647 1.82759 A1 2.21568 -0.00188 -0.00139 0.00062 -0.00080 2.21488 A2 1.93651 -0.00020 0.00146 -0.00340 -0.00197 1.93454 A3 2.13090 0.00208 -0.00006 0.00296 0.00287 2.13377 A4 1.96157 -0.00085 0.00087 -0.01450 -0.01361 1.94795 A5 1.89764 -0.00018 -0.00016 0.01211 0.01184 1.90948 A6 1.84549 0.00027 0.00038 0.00927 0.00960 1.85509 A7 1.92049 0.00093 -0.00028 -0.00897 -0.00923 1.91126 A8 1.89017 0.00062 -0.00028 0.00103 0.00078 1.89095 A9 1.94796 -0.00085 -0.00048 0.00158 0.00100 1.94896 A10 1.90041 0.00086 -0.00002 0.00174 0.00173 1.90214 A11 1.94480 0.00014 -0.00032 -0.00231 -0.00263 1.94217 A12 1.91384 0.00043 0.00022 -0.00142 -0.00120 1.91264 A13 1.90846 -0.00053 -0.00007 0.00189 0.00182 1.91028 A14 1.89236 -0.00068 0.00026 -0.00082 -0.00056 1.89180 A15 1.90323 -0.00024 -0.00005 0.00095 0.00089 1.90413 A16 1.88501 0.00145 -0.00055 0.00558 0.00503 1.89005 A17 1.82088 0.00454 0.00042 0.00903 0.00945 1.83033 D1 2.24613 -0.00006 0.00146 -0.16010 -0.15865 2.08748 D2 0.11566 -0.00055 0.00136 -0.14766 -0.14622 -0.03056 D3 -1.97822 0.00039 0.00181 -0.16095 -0.15920 -2.13742 D4 -0.91057 -0.00038 0.00141 -0.14718 -0.14578 -1.05635 D5 -3.04103 -0.00087 0.00131 -0.13473 -0.13336 3.10880 D6 1.14827 0.00007 0.00176 -0.14803 -0.14633 1.00194 D7 -3.11832 0.00006 -0.00007 -0.02043 -0.02051 -3.13883 D8 0.00903 -0.00028 -0.00014 -0.00826 -0.00838 0.00065 D9 3.11206 0.00015 -0.00103 -0.00594 -0.00700 3.10505 D10 1.00561 0.00016 -0.00072 -0.00799 -0.00874 0.99687 D11 -1.10323 0.00008 -0.00060 -0.00673 -0.00736 -1.11058 D12 -1.05368 -0.00001 -0.00084 -0.00664 -0.00745 -1.06113 D13 3.12306 0.00000 -0.00054 -0.00868 -0.00919 3.11387 D14 1.01422 -0.00007 -0.00041 -0.00742 -0.00780 1.00642 D15 1.07984 -0.00008 -0.00181 -0.00961 -0.01142 1.06842 D16 -1.02661 -0.00007 -0.00150 -0.01165 -0.01316 -1.03977 D17 -3.13545 -0.00014 -0.00138 -0.01039 -0.01177 3.13597 D18 -2.23722 0.00011 0.00431 0.20455 0.20883 -2.02839 D19 1.89073 0.00069 0.00352 0.22043 0.22398 2.11472 D20 -0.20820 -0.00016 0.00440 0.22413 0.22852 0.02032 Item Value Threshold Converged? Maximum Force 0.006580 0.002500 NO RMS Force 0.001784 0.001667 NO Maximum Displacement 0.228739 0.010000 NO RMS Displacement 0.081729 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518706 0.000000 3 C 2.527030 1.536460 0.000000 4 O 1.207072 2.442338 3.496704 0.000000 5 O 2.400610 1.421831 2.416874 2.742004 0.000000 6 O 1.362127 2.373564 2.910686 2.251094 3.600089 7 H 2.110185 1.099763 2.152613 3.106843 2.094220 8 H 3.463136 2.156595 1.093915 4.408334 2.667701 9 H 2.772010 2.185830 1.094098 3.869696 3.371518 10 H 2.798201 2.165216 1.095139 3.490587 2.652932 11 H 3.004044 1.953560 3.053141 3.352078 0.965820 12 H 1.861949 3.188552 3.773795 2.256180 4.258237 6 7 8 9 10 6 O 0.000000 7 H 2.575159 0.000000 8 H 3.888022 2.475964 0.000000 9 H 2.607241 2.499562 1.786280 0.000000 10 H 3.323281 3.060945 1.775376 1.783384 0.000000 11 H 4.123869 2.133686 3.072772 3.948018 3.485518 12 H 0.967120 3.444955 4.794630 3.473545 4.018378 11 12 11 H 0.000000 12 H 4.803936 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 0.789425 -0.166563 -0.020269 2 6 0 -0.672355 0.054689 -0.367709 3 6 0 -1.267270 1.235995 0.414149 4 8 0 1.278148 -1.161050 0.458445 5 8 0 -1.410463 -1.125722 -0.078869 6 8 0 1.531855 0.934129 -0.324680 7 1 0 -0.701038 0.299460 -1.439503 8 1 0 -2.306543 1.380264 0.104716 9 1 0 -0.702601 2.155725 0.234440 10 1 0 -1.253889 1.010924 1.485827 11 1 0 -1.767327 -1.470457 -0.907491 12 1 0 2.436283 0.700503 -0.074183 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1213758 3.1881474 2.2034740 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.9400925236 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) = -343.595664344 A.U. after 15 cycles Convg = 0.4675D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008454406 RMS 0.001671571 Step number 18 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 5.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00132 0.00213 0.00398 0.03107 0.03925 Eigenvalues --- 0.05216 0.05540 0.05704 0.06193 0.07449 Eigenvalues --- 0.10399 0.15669 0.16010 0.16167 0.16575 Eigenvalues --- 0.18192 0.19067 0.20802 0.24520 0.29033 Eigenvalues --- 0.34040 0.34380 0.34542 0.34605 0.35677 Eigenvalues --- 0.41141 0.51567 0.55061 1.01937 2.31074 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.001325 Eigenvector: 1 R1 0.03896 R2 -0.00782 R3 0.02253 R4 -0.00881 R5 -0.01696 R6 -0.00250 R7 -0.00107 R8 -0.00361 R9 -0.00060 R10 0.00222 R11 0.01799 A1 0.00110 A2 -0.01676 A3 0.01566 A4 -0.02732 A5 0.02112 A6 0.01016 A7 -0.01828 A8 0.01706 A9 -0.00241 A10 0.01012 A11 -0.00395 A12 0.00172 A13 -0.00052 A14 -0.00676 A15 -0.00072 A16 0.01806 A17 0.03029 D1 -0.22665 D2 -0.20010 D3 -0.21475 D4 -0.22582 D5 -0.19928 D6 -0.21393 D7 -0.03049 D8 -0.02973 D9 0.01521 D10 0.01170 D11 0.01401 D12 0.01150 D13 0.00798 D14 0.01030 D15 0.00801 D16 0.00450 D17 0.00681 D18 0.46971 D19 0.50177 D20 0.49409 Cosine: 0.945 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.00150 -2.00150 Cosine: 0.945 > 0.500 Length: 1.969 GDIIS step was calculated using 2 of the last 18 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.09613506 RMS(Int)= 0.07543632 Iteration 2 RMS(Cart)= 0.04510393 RMS(Int)= 0.02528146 Iteration 3 RMS(Cart)= 0.02150516 RMS(Int)= 0.00113351 Iteration 4 RMS(Cart)= 0.00103956 RMS(Int)= 0.00013364 Iteration 5 RMS(Cart)= 0.00000176 RMS(Int)= 0.00013363 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013363 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86994 0.00560 0.00238 0.05763 0.06002 2.92996 R2 2.28104 -0.00083 -0.00148 -0.00813 -0.00962 2.27142 R3 2.57405 0.00086 0.00643 0.01278 0.01920 2.59325 R4 2.90349 -0.00084 -0.00099 -0.00669 -0.00769 2.89580 R5 2.68687 -0.00280 -0.00042 -0.02462 -0.02504 2.66183 R6 2.07825 0.00003 -0.00103 -0.00269 -0.00372 2.07453 R7 2.06720 -0.00009 -0.00044 -0.00068 -0.00111 2.06609 R8 2.06755 -0.00056 -0.00001 -0.00603 -0.00604 2.06150 R9 2.06951 -0.00026 0.00006 -0.00142 -0.00136 2.06816 R10 1.82513 0.00070 -0.00015 0.00271 0.00256 1.82770 R11 1.82759 0.00845 -0.00355 0.04528 0.04173 1.86932 A1 2.21488 -0.00073 -0.00044 0.00927 0.00879 2.22367 A2 1.93454 -0.00104 -0.00108 -0.03090 -0.03203 1.90251 A3 2.13377 0.00177 0.00157 0.02158 0.02311 2.15688 A4 1.94795 -0.00075 -0.00746 -0.02725 -0.03462 1.91333 A5 1.90948 0.00024 0.00649 0.01391 0.01986 1.92934 A6 1.85509 0.00002 0.00527 0.00048 0.00594 1.86103 A7 1.91126 0.00022 -0.00506 -0.01006 -0.01506 1.89620 A8 1.89095 0.00073 0.00043 0.02765 0.02823 1.91918 A9 1.94896 -0.00048 0.00055 -0.00479 -0.00432 1.94465 A10 1.90214 0.00061 0.00095 0.01510 0.01602 1.91816 A11 1.94217 0.00002 -0.00144 0.00164 0.00017 1.94234 A12 1.91264 0.00046 -0.00066 0.00181 0.00115 1.91379 A13 1.91028 -0.00036 0.00100 -0.00407 -0.00311 1.90716 A14 1.89180 -0.00052 -0.00031 -0.01246 -0.01277 1.87903 A15 1.90413 -0.00023 0.00049 -0.00245 -0.00196 1.90217 A16 1.89005 0.00103 0.00276 0.02766 0.03042 1.92046 A17 1.83033 0.00296 0.00518 0.03174 0.03692 1.86726 D1 2.08748 -0.00014 -0.08699 -0.11367 -0.20079 1.88669 D2 -0.03056 -0.00009 -0.08018 -0.09263 -0.17264 -0.20320 D3 -2.13742 0.00034 -0.08729 -0.09483 -0.18219 -2.31962 D4 -1.05635 -0.00025 -0.07993 -0.13577 -0.21581 -1.27216 D5 3.10880 -0.00019 -0.07312 -0.11473 -0.18766 2.92114 D6 1.00194 0.00024 -0.08023 -0.11694 -0.19722 0.80472 D7 -3.13883 -0.00012 -0.01125 -0.01515 -0.02636 3.11800 D8 0.00065 -0.00022 -0.00459 -0.03607 -0.04070 -0.04005 D9 3.10505 0.00001 -0.00384 0.04773 0.04364 -3.13449 D10 0.99687 0.00005 -0.00479 0.04182 0.03675 1.03362 D11 -1.11058 0.00001 -0.00403 0.04263 0.03833 -1.07225 D12 -1.06113 -0.00003 -0.00408 0.04056 0.03670 -1.02443 D13 3.11387 0.00000 -0.00504 0.03465 0.02981 -3.13950 D14 1.00642 -0.00003 -0.00428 0.03546 0.03139 1.03781 D15 1.06842 -0.00003 -0.00626 0.04582 0.03963 1.10804 D16 -1.03977 -0.00000 -0.00721 0.03991 0.03274 -1.00703 D17 3.13597 -0.00003 -0.00646 0.04072 0.03432 -3.11290 D18 -2.02839 0.00077 0.11450 0.36569 0.48007 -1.54833 D19 2.11472 0.00140 0.12281 0.39703 0.51997 2.63469 D20 0.02032 0.00066 0.12530 0.37216 0.49745 0.51777 Item Value Threshold Converged? Maximum Force 0.008454 0.002500 NO RMS Force 0.001672 0.001667 NO Maximum Displacement 0.500584 0.010000 NO RMS Displacement 0.131652 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550466 0.000000 3 C 2.519566 1.532393 0.000000 4 O 1.201983 2.472428 3.415416 0.000000 5 O 2.433269 1.408579 2.390070 2.807964 0.000000 6 O 1.372290 2.381793 2.995875 2.269930 3.601600 7 H 2.140861 1.097792 2.168396 3.180952 2.078145 8 H 3.474836 2.164321 1.093326 4.356349 2.637780 9 H 2.765037 2.179940 1.090901 3.788295 3.344594 10 H 2.760063 2.161948 1.094422 3.331406 2.640419 11 H 2.844458 1.962898 3.195750 3.154846 0.967177 12 H 1.911762 3.241816 3.846694 2.327073 4.325315 6 7 8 9 10 6 O 0.000000 7 H 2.498123 0.000000 8 H 3.961414 2.523864 0.000000 9 H 2.714665 2.506345 1.781223 0.000000 10 H 3.434324 3.070784 1.766110 1.778954 0.000000 11 H 3.939138 2.199876 3.355353 4.060408 3.581145 12 H 0.989203 3.432581 4.865693 3.541624 4.106062 11 12 11 H 0.000000 12 H 4.634719 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 0.793468 -0.171006 0.012872 2 6 0 -0.683144 0.087361 -0.383119 3 6 0 -1.262099 1.205620 0.490114 4 8 0 1.236024 -1.120742 0.601861 5 8 0 -1.455717 -1.075543 -0.196358 6 8 0 1.565995 0.869124 -0.439359 7 1 0 -0.676177 0.399312 -1.435633 8 1 0 -2.305817 1.386630 0.219469 9 1 0 -0.695052 2.130620 0.376543 10 1 0 -1.239642 0.900965 1.541037 11 1 0 -1.437762 -1.617438 -0.997269 12 1 0 2.494684 0.685354 -0.152500 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1175194 3.0521830 2.2454435 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.0588545817 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) = -343.597484479 A.U. after 14 cycles Convg = 0.8939D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011990324 RMS 0.002713660 Step number 19 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.82D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00262 0.00447 0.03922 0.04584 Eigenvalues --- 0.05469 0.05637 0.05959 0.06213 0.08303 Eigenvalues --- 0.15615 0.15996 0.16094 0.16350 0.17308 Eigenvalues --- 0.18763 0.20690 0.23676 0.28941 0.30263 Eigenvalues --- 0.34254 0.34528 0.34585 0.34765 0.37769 Eigenvalues --- 0.41198 0.51588 0.65782 1.01944 2.41002 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.56939 0.43061 Cosine: 0.982 > 0.970 Length: 0.888 GDIIS step was calculated using 2 of the last 19 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.05942719 RMS(Int)= 0.09044943 Iteration 2 RMS(Cart)= 0.04234109 RMS(Int)= 0.04059008 Iteration 3 RMS(Cart)= 0.03389774 RMS(Int)= 0.00283882 Iteration 4 RMS(Cart)= 0.00273684 RMS(Int)= 0.00006853 Iteration 5 RMS(Cart)= 0.00001271 RMS(Int)= 0.00006808 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006808 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92996 -0.00649 -0.01662 0.05586 0.03924 2.96920 R2 2.27142 0.00378 0.00266 -0.01160 -0.00894 2.26248 R3 2.59325 -0.00737 -0.00532 0.04248 0.03717 2.63042 R4 2.89580 -0.00182 0.00213 -0.02978 -0.02765 2.86815 R5 2.66183 0.00152 0.00693 -0.02268 -0.01575 2.64608 R6 2.07453 0.00096 0.00103 0.00190 0.00294 2.07746 R7 2.06609 0.00044 0.00031 -0.00004 0.00027 2.06635 R8 2.06150 0.00144 0.00167 -0.00331 -0.00164 2.05987 R9 2.06816 0.00052 0.00038 -0.00082 -0.00044 2.06772 R10 1.82770 0.00032 -0.00071 0.00715 0.00644 1.83414 R11 1.86932 -0.01199 -0.01155 0.00256 -0.00899 1.86033 A1 2.22367 -0.00253 -0.00243 -0.03157 -0.03401 2.18965 A2 1.90251 0.00426 0.00887 0.00854 0.01740 1.91990 A3 2.15688 -0.00171 -0.00640 0.02315 0.01674 2.17362 A4 1.91333 0.00230 0.00958 -0.01411 -0.00455 1.90878 A5 1.92934 -0.00008 -0.00550 0.01902 0.01353 1.94288 A6 1.86103 -0.00085 -0.00164 0.01399 0.01224 1.87327 A7 1.89620 -0.00204 0.00417 -0.02920 -0.02502 1.87118 A8 1.91918 -0.00084 -0.00782 0.02244 0.01449 1.93367 A9 1.94465 0.00159 0.00120 -0.01117 -0.01000 1.93465 A10 1.91816 -0.00143 -0.00444 0.01304 0.00855 1.92671 A11 1.94234 -0.00090 -0.00005 -0.01470 -0.01471 1.92763 A12 1.91379 0.00019 -0.00032 0.01232 0.01196 1.92575 A13 1.90716 0.00086 0.00086 -0.00518 -0.00429 1.90287 A14 1.87903 0.00100 0.00353 -0.00263 0.00078 1.87981 A15 1.90217 0.00035 0.00054 -0.00262 -0.00203 1.90014 A16 1.92046 -0.00411 -0.00842 0.00481 -0.00361 1.91686 A17 1.86726 -0.00300 -0.01022 0.05722 0.04700 1.91426 D1 1.88669 -0.00055 0.05559 -0.16183 -0.10618 1.78051 D2 -0.20320 0.00056 0.04779 -0.12862 -0.08072 -0.28392 D3 -2.31962 -0.00080 0.05044 -0.13470 -0.08425 -2.40387 D4 -1.27216 0.00070 0.05975 -0.15373 -0.09404 -1.36620 D5 2.92114 0.00181 0.05195 -0.12052 -0.06858 2.85255 D6 0.80472 0.00045 0.05460 -0.12660 -0.07211 0.73261 D7 3.11800 -0.00056 0.00730 -0.04568 -0.03856 3.07943 D8 -0.04005 0.00062 0.01127 -0.03861 -0.02717 -0.06722 D9 -3.13449 -0.00049 -0.01208 -0.01810 -0.03018 3.11852 D10 1.03362 -0.00002 -0.01018 -0.01067 -0.02082 1.01280 D11 -1.07225 -0.00001 -0.01061 -0.00608 -0.01661 -1.08886 D12 -1.02443 -0.00045 -0.01016 -0.02143 -0.03160 -1.05602 D13 -3.13950 0.00002 -0.00825 -0.01400 -0.02223 3.12145 D14 1.03781 0.00003 -0.00869 -0.00941 -0.01803 1.01978 D15 1.10804 -0.00033 -0.01097 -0.03988 -0.05096 1.05709 D16 -1.00703 0.00014 -0.00906 -0.03246 -0.04160 -1.04863 D17 -3.11290 0.00015 -0.00950 -0.02787 -0.03739 3.13289 D18 -1.54833 0.00239 -0.13291 0.68082 0.54795 -1.00038 D19 2.63469 0.00090 -0.14395 0.70502 0.56120 -3.08730 D20 0.51777 0.00230 -0.13772 0.70351 0.56562 1.08340 Item Value Threshold Converged? Maximum Force 0.011990 0.002500 NO RMS Force 0.002714 0.001667 NO Maximum Displacement 0.556922 0.010000 NO RMS Displacement 0.117755 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571233 0.000000 3 C 2.520692 1.517762 0.000000 4 O 1.197254 2.466724 3.354151 0.000000 5 O 2.455437 1.400244 2.349881 2.812455 0.000000 6 O 1.391957 2.429515 3.083157 2.293621 3.635729 7 H 2.169424 1.099346 2.167187 3.208101 2.065160 8 H 3.484388 2.157743 1.093466 4.313792 2.615344 9 H 2.737029 2.155825 1.090035 3.704866 3.303503 10 H 2.773435 2.157592 1.094188 3.258180 2.598407 11 H 2.612654 1.955678 3.213283 2.782984 0.970583 12 H 1.956927 3.298910 3.913658 2.403862 4.385179 6 7 8 9 10 6 O 0.000000 7 H 2.532007 0.000000 8 H 4.032709 2.512176 0.000000 9 H 2.787848 2.508131 1.777916 0.000000 10 H 3.548369 3.074724 1.766537 1.776770 0.000000 11 H 3.786471 2.346882 3.524829 4.067313 3.486652 12 H 0.984444 3.481884 4.921438 3.577337 4.204828 11 12 11 H 0.000000 12 H 4.447413 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 0.796980 -0.171273 0.020313 2 6 0 -0.688111 0.119623 -0.402365 3 6 0 -1.275190 1.175587 0.516264 4 8 0 1.166706 -1.119962 0.650162 5 8 0 -1.485502 -1.024961 -0.280793 6 8 0 1.632524 0.837112 -0.451462 7 1 0 -0.668984 0.474418 -1.442710 8 1 0 -2.302330 1.408141 0.222033 9 1 0 -0.679386 2.087571 0.477798 10 1 0 -1.298855 0.811587 1.547860 11 1 0 -1.114182 -1.743398 -0.817450 12 1 0 2.551836 0.680545 -0.136057 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1748970 2.9735639 2.2541566 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.6496748286 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) = -343.598199966 A.U. after 14 cycles Convg = 0.9770D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024290067 RMS 0.005277922 Step number 20 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.22D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00180 0.00267 0.00460 0.03951 0.04546 Eigenvalues --- 0.05509 0.05554 0.05914 0.06255 0.08226 Eigenvalues --- 0.15173 0.15940 0.16048 0.16248 0.17190 Eigenvalues --- 0.19416 0.20505 0.21378 0.27865 0.29560 Eigenvalues --- 0.34259 0.34534 0.34593 0.34644 0.36860 Eigenvalues --- 0.41243 0.51539 0.59960 1.02054 2.48200 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.59535 0.40465 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.09192503 RMS(Int)= 0.01395017 Iteration 2 RMS(Cart)= 0.01310152 RMS(Int)= 0.00033835 Iteration 3 RMS(Cart)= 0.00028871 RMS(Int)= 0.00014701 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014701 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96920 -0.01637 -0.01588 -0.02142 -0.03730 2.93190 R2 2.26248 0.01042 0.00362 0.00502 0.00864 2.27112 R3 2.63042 -0.02429 -0.01504 0.00188 -0.01316 2.61726 R4 2.86815 0.00492 0.01119 -0.01395 -0.00276 2.86539 R5 2.64608 0.00622 0.00637 0.00667 0.01304 2.65912 R6 2.07746 0.00104 -0.00119 0.01033 0.00914 2.08660 R7 2.06635 0.00049 -0.00011 0.00208 0.00197 2.06832 R8 2.05987 0.00265 0.00066 0.00548 0.00614 2.06601 R9 2.06772 0.00035 0.00018 0.00018 0.00036 2.06807 R10 1.83414 -0.00109 -0.00260 0.00524 0.00263 1.83677 R11 1.86033 -0.00899 0.00364 -0.04029 -0.03665 1.82368 A1 2.18965 0.00343 0.01376 -0.04336 -0.02959 2.16006 A2 1.91990 -0.00053 -0.00704 0.04586 0.03883 1.95873 A3 2.17362 -0.00290 -0.00677 -0.00246 -0.00923 2.16439 A4 1.90878 0.00268 0.00184 0.03641 0.03840 1.94718 A5 1.94288 -0.00313 -0.00548 -0.02244 -0.02846 1.91441 A6 1.87327 -0.00060 -0.00495 -0.00594 -0.01084 1.86242 A7 1.87118 0.00117 0.01013 0.00852 0.01883 1.89001 A8 1.93367 -0.00253 -0.00586 -0.01407 -0.01973 1.91394 A9 1.93465 0.00238 0.00405 -0.00216 0.00172 1.93637 A10 1.92671 -0.00198 -0.00346 -0.00878 -0.01224 1.91447 A11 1.92763 0.00158 0.00595 -0.00549 0.00042 1.92805 A12 1.92575 -0.00189 -0.00484 0.00894 0.00412 1.92987 A13 1.90287 0.00010 0.00174 -0.00708 -0.00541 1.89746 A14 1.87981 0.00179 -0.00032 0.01133 0.01109 1.89091 A15 1.90014 0.00046 0.00082 0.00144 0.00223 1.90237 A16 1.91686 -0.00294 0.00146 -0.03297 -0.03151 1.88535 A17 1.91426 -0.01110 -0.01902 0.01053 -0.00849 1.90577 D1 1.78051 0.00166 0.04296 0.16729 0.21008 1.99059 D2 -0.28392 0.00043 0.03266 0.14742 0.18034 -0.10358 D3 -2.40387 -0.00022 0.03409 0.16750 0.20147 -2.20240 D4 -1.36620 0.00199 0.03805 0.17598 0.21389 -1.15231 D5 2.85255 0.00076 0.02775 0.15611 0.18415 3.03670 D6 0.73261 0.00011 0.02918 0.17620 0.20528 0.93789 D7 3.07943 0.00032 0.01561 0.01334 0.02899 3.10843 D8 -0.06722 0.00067 0.01099 0.02179 0.03274 -0.03448 D9 3.11852 0.00045 0.01221 -0.02605 -0.01405 3.10447 D10 1.01280 0.00059 0.00842 -0.00787 0.00030 1.01311 D11 -1.08886 0.00022 0.00672 -0.01191 -0.00546 -1.09433 D12 -1.05602 -0.00110 0.01279 -0.02724 -0.01420 -1.07023 D13 3.12145 -0.00096 0.00900 -0.00906 0.00015 3.12160 D14 1.01978 -0.00133 0.00730 -0.01310 -0.00562 1.01417 D15 1.05709 0.00105 0.02062 -0.03282 -0.01213 1.04496 D16 -1.04863 0.00119 0.01683 -0.01463 0.00222 -1.04641 D17 3.13289 0.00082 0.01513 -0.01868 -0.00354 3.12935 D18 -1.00038 0.00204 -0.22173 0.00812 -0.21379 -1.21417 D19 -3.08730 -0.00014 -0.22709 -0.02862 -0.25557 2.94031 D20 1.08340 0.00080 -0.22888 -0.01552 -0.24434 0.83905 Item Value Threshold Converged? Maximum Force 0.024290 0.002500 NO RMS Force 0.005278 0.001667 NO Maximum Displacement 0.343140 0.010000 NO RMS Displacement 0.096442 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551492 0.000000 3 C 2.536864 1.516301 0.000000 4 O 1.201823 2.433935 3.441742 0.000000 5 O 2.420372 1.407147 2.370318 2.715711 0.000000 6 O 1.384992 2.439472 3.015649 2.285750 3.643813 7 H 2.147424 1.104182 2.155223 3.130524 2.076090 8 H 3.484885 2.148378 1.094509 4.365272 2.634189 9 H 2.768059 2.157283 1.093285 3.824139 3.323727 10 H 2.807516 2.159420 1.094377 3.415798 2.622123 11 H 2.649692 1.941937 3.209879 2.769001 0.971976 12 H 1.930886 3.278726 3.866172 2.376222 4.343261 6 7 8 9 10 6 O 0.000000 7 H 2.623735 0.000000 8 H 3.986958 2.481869 0.000000 9 H 2.706550 2.493443 1.777969 0.000000 10 H 3.436746 3.070054 1.774666 1.780985 0.000000 11 H 3.872283 2.250532 3.462987 4.058573 3.551684 12 H 0.965051 3.522756 4.884681 3.545785 4.120725 11 12 11 H 0.000000 12 H 4.496121 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 0.793616 -0.161401 -0.005407 2 6 0 -0.689186 0.089689 -0.386696 3 6 0 -1.291270 1.216990 0.429303 4 8 0 1.187319 -1.169303 0.517576 5 8 0 -1.442566 -1.075638 -0.153256 6 8 0 1.608525 0.907756 -0.338618 7 1 0 -0.700402 0.359078 -1.457454 8 1 0 -2.323284 1.392958 0.110036 9 1 0 -0.718965 2.137988 0.289656 10 1 0 -1.298936 0.960154 1.493088 11 1 0 -1.175318 -1.742654 -0.807783 12 1 0 2.511718 0.718287 -0.056361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1401233 3.1224989 2.2053698 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.3274736115 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) = -343.598791480 A.U. after 13 cycles Convg = 0.4740D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020946608 RMS 0.004364835 Step number 21 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.26D-01 RLast= 6.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00260 0.00296 0.00463 0.03800 0.04563 Eigenvalues --- 0.05504 0.05609 0.05792 0.06207 0.08432 Eigenvalues --- 0.15631 0.16003 0.16048 0.16338 0.17041 Eigenvalues --- 0.18975 0.20475 0.23138 0.27840 0.29465 Eigenvalues --- 0.34187 0.34437 0.34579 0.34618 0.37148 Eigenvalues --- 0.41548 0.51580 0.62793 1.01776 2.04164 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.54822 0.20429 0.24749 Cosine: 0.969 > 0.840 Length: 0.850 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.04983687 RMS(Int)= 0.00164084 Iteration 2 RMS(Cart)= 0.00212908 RMS(Int)= 0.00004857 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00004851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004851 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93190 -0.00729 0.00714 -0.00946 -0.00232 2.92957 R2 2.27112 0.00541 -0.00169 0.00403 0.00234 2.27346 R3 2.61726 -0.02095 -0.00325 -0.00589 -0.00914 2.60811 R4 2.86539 0.00520 0.00809 0.00446 0.01255 2.87794 R5 2.65912 0.00266 -0.00199 -0.00394 -0.00593 2.65319 R6 2.08660 -0.00103 -0.00486 0.00535 0.00049 2.08710 R7 2.06832 -0.00037 -0.00096 0.00003 -0.00092 2.06740 R8 2.06601 0.00019 -0.00237 0.00122 -0.00115 2.06486 R9 2.06807 0.00022 -0.00005 -0.00007 -0.00013 2.06795 R10 1.83677 -0.00271 -0.00278 0.00107 -0.00171 1.83506 R11 1.82368 0.00892 0.01878 -0.00571 0.01307 1.83676 A1 2.16006 0.00942 0.02179 -0.00308 0.01862 2.17869 A2 1.95873 -0.00671 -0.02185 0.00333 -0.01860 1.94013 A3 2.16439 -0.00271 0.00003 -0.00028 -0.00034 2.16405 A4 1.94718 -0.00042 -0.01622 0.00825 -0.00802 1.93916 A5 1.91441 0.00141 0.00951 -0.00488 0.00477 1.91919 A6 1.86242 -0.00047 0.00187 -0.00925 -0.00741 1.85502 A7 1.89001 -0.00132 -0.00232 0.00866 0.00630 1.89631 A8 1.91394 -0.00040 0.00533 -0.00865 -0.00339 1.91055 A9 1.93637 0.00125 0.00170 0.00574 0.00751 1.94388 A10 1.91447 -0.00047 0.00341 -0.00442 -0.00099 1.91349 A11 1.92805 0.00082 0.00345 0.00458 0.00805 1.93609 A12 1.92987 -0.00120 -0.00482 -0.00046 -0.00529 1.92459 A13 1.89746 0.00032 0.00351 -0.00189 0.00165 1.89912 A14 1.89091 0.00043 -0.00520 -0.00044 -0.00566 1.88525 A15 1.90237 0.00011 -0.00051 0.00254 0.00203 1.90440 A16 1.88535 0.00187 0.01513 -0.00148 0.01365 1.89900 A17 1.90577 -0.00982 -0.00780 0.00099 -0.00681 1.89896 D1 1.99059 0.00092 -0.06863 -0.01110 -0.07968 1.91091 D2 -0.10358 0.00191 -0.06150 -0.02400 -0.08556 -0.18914 D3 -2.20240 -0.00010 -0.07017 -0.02272 -0.09283 -2.29523 D4 -1.15231 0.00021 -0.07336 -0.03140 -0.10473 -1.25704 D5 3.03670 0.00119 -0.06622 -0.04430 -0.11061 2.92609 D6 0.93789 -0.00082 -0.07489 -0.04301 -0.11788 0.82000 D7 3.10843 0.00071 -0.00355 0.03314 0.02954 3.13797 D8 -0.03448 0.00001 -0.00807 0.01278 0.00476 -0.02972 D9 3.10447 -0.00015 0.01382 0.01688 0.03075 3.13521 D10 1.01311 -0.00076 0.00502 0.01915 0.02425 1.03736 D11 -1.09433 -0.00066 0.00658 0.01325 0.01990 -1.07443 D12 -1.07023 0.00048 0.01424 0.02163 0.03580 -1.03443 D13 3.12160 -0.00014 0.00544 0.02391 0.02930 -3.13229 D14 1.01417 -0.00003 0.00700 0.01801 0.02495 1.03912 D15 1.04496 0.00095 0.01809 0.02878 0.04684 1.09180 D16 -1.04641 0.00033 0.00929 0.03106 0.04035 -1.00606 D17 3.12935 0.00044 0.01085 0.02516 0.03600 -3.11784 D18 -1.21417 0.00143 -0.03902 0.12205 0.08308 -1.13108 D19 2.94031 0.00191 -0.02343 0.10948 0.08602 3.02633 D20 0.83905 0.00249 -0.02960 0.11112 0.08151 0.92056 Item Value Threshold Converged? Maximum Force 0.020947 0.002500 NO RMS Force 0.004365 0.001667 NO Maximum Displacement 0.150718 0.010000 NO RMS Displacement 0.050015 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550263 0.000000 3 C 2.534353 1.522939 0.000000 4 O 1.203063 2.445626 3.419129 0.000000 5 O 2.420878 1.404006 2.378692 2.745387 0.000000 6 O 1.380153 2.419276 3.047981 2.282265 3.620262 7 H 2.140871 1.104444 2.158750 3.158213 2.078799 8 H 3.482873 2.153123 1.094021 4.346786 2.627538 9 H 2.782170 2.168456 1.092677 3.812491 3.332677 10 H 2.790060 2.161398 1.094310 3.358740 2.639373 11 H 2.621747 1.947606 3.228043 2.769565 0.971072 12 H 1.927247 3.267017 3.898958 2.367451 4.330878 6 7 8 9 10 6 O 0.000000 7 H 2.545535 0.000000 8 H 4.011684 2.501671 0.000000 9 H 2.770533 2.488543 1.778133 0.000000 10 H 3.481743 3.070646 1.770586 1.781722 0.000000 11 H 3.804876 2.291440 3.490512 4.077951 3.555652 12 H 0.971970 3.459017 4.912174 3.605407 4.165658 11 12 11 H 0.000000 12 H 4.428015 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 0.791616 -0.149004 0.016128 2 6 0 -0.685736 0.094143 -0.385899 3 6 0 -1.312229 1.190890 0.464982 4 8 0 1.196691 -1.128912 0.584507 5 8 0 -1.428805 -1.085037 -0.216737 6 8 0 1.597430 0.894143 -0.392933 7 1 0 -0.670582 0.412186 -1.443451 8 1 0 -2.350449 1.346953 0.157368 9 1 0 -0.766622 2.131019 0.353557 10 1 0 -1.311916 0.899244 1.519712 11 1 0 -1.096933 -1.755659 -0.835693 12 1 0 2.512075 0.708533 -0.121456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1309117 3.0761193 2.2324135 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2634604745 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) = -343.599503021 A.U. after 12 cycles Convg = 0.7844D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017006336 RMS 0.003316437 Step number 22 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00246 0.00297 0.00521 0.03593 0.04741 Eigenvalues --- 0.05485 0.05681 0.05798 0.06186 0.08539 Eigenvalues --- 0.15608 0.16039 0.16099 0.16805 0.16935 Eigenvalues --- 0.19540 0.21914 0.23371 0.27328 0.30968 Eigenvalues --- 0.34010 0.34423 0.34591 0.34703 0.37005 Eigenvalues --- 0.40338 0.51582 0.62880 1.01852 1.30358 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.277 < 0.670 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.92628 -0.61316 -0.06461 -0.24851 Cosine: 0.990 > 0.710 Length: 1.224 GDIIS step was calculated using 4 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.05103743 RMS(Int)= 0.00664180 Iteration 2 RMS(Cart)= 0.00641919 RMS(Int)= 0.00011785 Iteration 3 RMS(Cart)= 0.00008458 RMS(Int)= 0.00007113 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92957 -0.00702 -0.00408 -0.00499 -0.00907 2.92050 R2 2.27346 0.00373 0.00265 0.00153 0.00418 2.27764 R3 2.60811 -0.01701 -0.00335 -0.00516 -0.00851 2.59960 R4 2.87794 0.00148 0.00388 -0.00369 0.00020 2.87814 R5 2.65319 0.00327 -0.00533 -0.00554 -0.01087 2.64232 R6 2.08710 -0.00125 0.00405 0.00283 0.00687 2.09397 R7 2.06740 0.00007 -0.00017 0.00106 0.00089 2.06829 R8 2.06486 0.00042 0.00045 -0.00195 -0.00149 2.06337 R9 2.06795 0.00037 -0.00011 0.00005 -0.00007 2.06788 R10 1.83506 -0.00193 0.00084 -0.00013 0.00071 1.83577 R11 1.83676 0.00250 -0.00160 -0.00050 -0.00210 1.83465 A1 2.17869 0.00536 -0.00047 -0.00478 -0.00553 2.17316 A2 1.94013 -0.00272 -0.00075 0.00639 0.00537 1.94550 A3 2.16405 -0.00262 0.00096 -0.00204 -0.00135 2.16270 A4 1.93916 0.00004 0.00346 0.01262 0.01608 1.95523 A5 1.91919 0.00204 -0.00113 0.00073 -0.00047 1.91872 A6 1.85502 -0.00040 -0.00722 -0.00074 -0.00794 1.84708 A7 1.89631 -0.00289 0.00552 -0.00915 -0.00366 1.89266 A8 1.91055 -0.00003 -0.00572 -0.00332 -0.00903 1.90151 A9 1.94388 0.00135 0.00501 0.00032 0.00528 1.94916 A10 1.91349 -0.00072 -0.00262 -0.00143 -0.00408 1.90941 A11 1.93609 -0.00060 0.00393 -0.00673 -0.00282 1.93327 A12 1.92459 -0.00042 -0.00063 0.00630 0.00566 1.93025 A13 1.89912 0.00076 -0.00123 -0.00074 -0.00201 1.89711 A14 1.88525 0.00067 -0.00157 0.00105 -0.00054 1.88471 A15 1.90440 0.00036 0.00207 0.00167 0.00374 1.90814 A16 1.89900 -0.00079 0.00188 -0.00744 -0.00556 1.89344 A17 1.89896 -0.00827 0.00272 -0.00716 -0.00445 1.89452 D1 1.91091 -0.00026 -0.03441 0.05626 0.02183 1.93274 D2 -0.18914 0.00199 -0.04284 0.05907 0.01624 -0.17290 D3 -2.29523 -0.00051 -0.04384 0.05873 0.01488 -2.28035 D4 -1.25704 0.00043 -0.05341 0.03861 -0.01481 -1.27184 D5 2.92609 0.00269 -0.06184 0.04142 -0.02040 2.90569 D6 0.82000 0.00018 -0.06283 0.04108 -0.02176 0.79825 D7 3.13797 -0.00059 0.02686 0.02621 0.05305 -3.09216 D8 -0.02972 0.00024 0.00791 0.00868 0.01660 -0.01312 D9 3.13521 -0.00040 0.01658 0.01634 0.03290 -3.11507 D10 1.03736 -0.00051 0.01738 0.02246 0.03980 1.07716 D11 -1.07443 -0.00028 0.01259 0.02059 0.03316 -1.04126 D12 -1.03443 0.00026 0.02086 0.01917 0.04005 -0.99438 D13 -3.13229 0.00015 0.02166 0.02528 0.04695 -3.08533 D14 1.03912 0.00038 0.01687 0.02342 0.04031 1.07943 D15 1.09180 0.00008 0.02693 0.01179 0.03874 1.13054 D16 -1.00606 -0.00002 0.02773 0.01791 0.04564 -0.96042 D17 -3.11784 0.00020 0.02294 0.01604 0.03900 -3.07884 D18 -1.13108 0.00090 0.14619 0.07755 0.22371 -0.90737 D19 3.02633 0.00143 0.13911 0.06737 0.20651 -3.05035 D20 0.92056 0.00252 0.13955 0.07728 0.21683 1.13739 Item Value Threshold Converged? Maximum Force 0.017006 0.002500 NO RMS Force 0.003316 0.001667 NO Maximum Displacement 0.244446 0.010000 NO RMS Displacement 0.054348 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545462 0.000000 3 C 2.544338 1.523045 0.000000 4 O 1.205277 2.439659 3.436614 0.000000 5 O 2.411863 1.398254 2.371096 2.731239 0.000000 6 O 1.375648 2.416003 3.071281 2.279314 3.608064 7 H 2.133204 1.108082 2.154890 3.147446 2.080299 8 H 3.486749 2.150588 1.094490 4.347513 2.599310 9 H 2.812108 2.165930 1.091887 3.857534 3.322702 10 H 2.794139 2.165550 1.094275 3.381001 2.655252 11 H 2.509613 1.939124 3.221058 2.580439 0.971445 12 H 1.919543 3.259297 3.935570 2.358330 4.309778 6 7 8 9 10 6 O 0.000000 7 H 2.529508 0.000000 8 H 4.040028 2.507663 0.000000 9 H 2.820357 2.463168 1.776591 0.000000 10 H 3.489472 3.071378 1.770593 1.783420 0.000000 11 H 3.719666 2.363908 3.515160 4.068974 3.520654 12 H 0.970857 3.431245 4.948475 3.680455 4.193738 11 12 11 H 0.000000 12 H 4.296314 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 0.791756 -0.123559 0.028637 2 6 0 -0.682546 0.088017 -0.383821 3 6 0 -1.363364 1.158698 0.458673 4 8 0 1.213213 -1.112501 0.573670 5 8 0 -1.394086 -1.106999 -0.239734 6 8 0 1.583303 0.926428 -0.375579 7 1 0 -0.655875 0.423796 -1.439466 8 1 0 -2.409005 1.254075 0.149731 9 1 0 -0.870701 2.124499 0.329335 10 1 0 -1.347676 0.883027 1.517539 11 1 0 -0.914574 -1.809504 -0.709051 12 1 0 2.503317 0.729750 -0.135881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1586140 3.0845213 2.2314651 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.6588538520 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) = -343.600445374 A.U. after 12 cycles Convg = 0.9373D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015383018 RMS 0.003191764 Step number 23 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.08D+00 RLast= 4.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00305 0.00357 0.03803 0.05227 Eigenvalues --- 0.05468 0.05700 0.05805 0.06367 0.08508 Eigenvalues --- 0.15335 0.16030 0.16105 0.16885 0.17470 Eigenvalues --- 0.20497 0.21723 0.23293 0.26619 0.30971 Eigenvalues --- 0.34396 0.34583 0.34587 0.34731 0.37780 Eigenvalues --- 0.40343 0.51585 0.66998 0.81233 1.02990 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.963 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.64607 -1.64607 Cosine: 0.963 > 0.500 Length: 1.038 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.10890852 RMS(Int)= 0.06981623 Iteration 2 RMS(Cart)= 0.04847503 RMS(Int)= 0.01856682 Iteration 3 RMS(Cart)= 0.01608241 RMS(Int)= 0.00077216 Iteration 4 RMS(Cart)= 0.00062547 RMS(Int)= 0.00042324 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00042324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92050 -0.00589 -0.01067 -0.01558 -0.02626 2.89424 R2 2.27764 0.00270 0.00492 0.00551 0.01044 2.28808 R3 2.59960 -0.01538 -0.01002 -0.00838 -0.01840 2.58120 R4 2.87814 0.00181 0.00023 0.00198 0.00221 2.88035 R5 2.64232 0.00719 -0.01279 0.00076 -0.01203 2.63029 R6 2.09397 -0.00258 0.00809 0.00864 0.01673 2.11070 R7 2.06829 -0.00022 0.00104 0.00074 0.00178 2.07007 R8 2.06337 0.00112 -0.00176 0.00145 -0.00030 2.06306 R9 2.06788 0.00027 -0.00008 -0.00070 -0.00078 2.06710 R10 1.83577 -0.00173 0.00083 0.00226 0.00310 1.83886 R11 1.83465 0.00372 -0.00247 -0.00965 -0.01213 1.82253 A1 2.17316 0.00476 -0.00650 -0.02315 -0.03096 2.14220 A2 1.94550 -0.00215 0.00632 0.02733 0.03229 1.97779 A3 2.16270 -0.00249 -0.00159 -0.00664 -0.00964 2.15305 A4 1.95523 -0.00148 0.01892 0.03638 0.05539 2.01062 A5 1.91872 0.00224 -0.00055 -0.01564 -0.01712 1.90159 A6 1.84708 0.00001 -0.00934 -0.01881 -0.02780 1.81928 A7 1.89266 -0.00189 -0.00430 0.01313 0.00853 1.90119 A8 1.90151 0.00040 -0.01063 -0.01360 -0.02369 1.87782 A9 1.94916 0.00077 0.00622 -0.00174 0.00417 1.95334 A10 1.90941 -0.00088 -0.00480 -0.01025 -0.01506 1.89435 A11 1.93327 0.00007 -0.00332 0.00553 0.00211 1.93539 A12 1.93025 -0.00069 0.00666 0.00696 0.01359 1.94384 A13 1.89711 0.00063 -0.00237 -0.00430 -0.00676 1.89035 A14 1.88471 0.00081 -0.00063 0.00046 -0.00010 1.88461 A15 1.90814 0.00010 0.00441 0.00127 0.00557 1.91371 A16 1.89344 0.00054 -0.00654 -0.00149 -0.00803 1.88541 A17 1.89452 -0.00721 -0.00523 -0.00389 -0.00912 1.88539 D1 1.93274 -0.00035 0.02569 0.23465 0.26022 2.19297 D2 -0.17290 0.00148 0.01911 0.20470 0.22381 0.05091 D3 -2.28035 -0.00067 0.01751 0.22643 0.24342 -2.03693 D4 -1.27184 0.00154 -0.01742 0.19236 0.17524 -1.09660 D5 2.90569 0.00338 -0.02400 0.16241 0.13883 3.04453 D6 0.79825 0.00123 -0.02560 0.18414 0.15844 0.95669 D7 -3.09216 -0.00195 0.06243 0.06613 0.12899 -2.96317 D8 -0.01312 0.00024 0.01953 0.02342 0.04251 0.02939 D9 -3.11507 -0.00039 0.03871 0.02405 0.06247 -3.05260 D10 1.07716 -0.00065 0.04683 0.03248 0.07898 1.15613 D11 -1.04126 -0.00037 0.03902 0.02247 0.06110 -0.98016 D12 -0.99438 0.00019 0.04713 0.03660 0.08404 -0.91033 D13 -3.08533 -0.00007 0.05525 0.04503 0.10055 -2.98478 D14 1.07943 0.00021 0.04744 0.03502 0.08268 1.16211 D15 1.13054 0.00021 0.04558 0.03427 0.07996 1.21050 D16 -0.96042 -0.00004 0.05370 0.04270 0.09647 -0.86395 D17 -3.07884 0.00024 0.04589 0.03269 0.07860 -3.00024 D18 -0.90737 0.00022 0.26323 0.24060 0.50366 -0.40371 D19 -3.05035 0.00186 0.24298 0.19699 0.44019 -2.61016 D20 1.13739 0.00212 0.25513 0.20635 0.46145 1.59884 Item Value Threshold Converged? Maximum Force 0.015383 0.002500 NO RMS Force 0.003192 0.001667 NO Maximum Displacement 0.539518 0.010000 NO RMS Displacement 0.154763 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531567 0.000000 3 C 2.580087 1.524216 0.000000 4 O 1.210801 2.411955 3.551874 0.000000 5 O 2.380723 1.391890 2.374259 2.655893 0.000000 6 O 1.365911 2.422320 3.049715 2.269512 3.600777 7 H 2.105860 1.116935 2.144720 3.042584 2.084594 8 H 3.498565 2.141243 1.095435 4.395159 2.556471 9 H 2.898994 2.168358 1.091726 4.032900 3.319645 10 H 2.831320 2.176019 1.093864 3.583287 2.709799 11 H 2.299426 1.929377 3.165480 2.137314 0.973083 12 H 1.900293 3.242482 3.959819 2.332248 4.267113 6 7 8 9 10 6 O 0.000000 7 H 2.586233 0.000000 8 H 4.050434 2.513353 0.000000 9 H 2.852687 2.414674 1.772912 0.000000 10 H 3.389278 3.070544 1.770958 1.786465 0.000000 11 H 3.624000 2.536835 3.499766 4.033434 3.392339 12 H 0.964440 3.416239 4.979283 3.784067 4.175722 11 12 11 H 0.000000 12 H 4.100544 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 -0.792076 0.069717 0.034304 2 6 0 0.681209 -0.041408 -0.369158 3 6 0 1.476717 -1.112893 0.367266 4 8 0 -1.294218 1.108964 0.400166 5 8 0 1.297269 1.191571 -0.175275 6 8 0 -1.512714 -1.059245 -0.233721 7 1 0 0.649642 -0.326555 -1.448620 8 1 0 2.526681 -1.037039 0.064285 9 1 0 1.116712 -2.110879 0.109804 10 1 0 1.426960 -0.972165 1.450898 11 1 0 0.608610 1.878763 -0.195455 12 1 0 -2.446399 -0.854943 -0.104737 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1912379 3.2057685 2.1773845 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.6611882939 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) = -343.602579528 A.U. after 15 cycles Convg = 0.3936D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013275087 RMS 0.003622971 Step number 24 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00135 0.00293 0.00345 0.03828 0.05065 Eigenvalues --- 0.05374 0.05738 0.05948 0.06727 0.08838 Eigenvalues --- 0.15563 0.16083 0.16110 0.16861 0.17697 Eigenvalues --- 0.21990 0.22105 0.23408 0.26431 0.31188 Eigenvalues --- 0.34380 0.34587 0.34622 0.34991 0.37903 Eigenvalues --- 0.39896 0.51663 0.68536 0.72009 1.02778 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.883 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.35236 -0.35236 Cosine: 0.883 > 0.500 Length: 1.133 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.09469581 RMS(Int)= 0.04793023 Iteration 2 RMS(Cart)= 0.04315397 RMS(Int)= 0.00424297 Iteration 3 RMS(Cart)= 0.00413261 RMS(Int)= 0.00026720 Iteration 4 RMS(Cart)= 0.00002909 RMS(Int)= 0.00026662 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026662 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89424 -0.00216 -0.00925 -0.00709 -0.01634 2.87790 R2 2.28808 0.00214 0.00368 0.00762 0.01130 2.29938 R3 2.58120 -0.01328 -0.00648 -0.01993 -0.02641 2.55478 R4 2.88035 0.00241 0.00078 0.00965 0.01043 2.89078 R5 2.63029 0.01033 -0.00424 0.00118 -0.00306 2.62723 R6 2.11070 -0.00573 0.00589 -0.00210 0.00379 2.11449 R7 2.07007 -0.00093 0.00063 -0.00094 -0.00032 2.06976 R8 2.06306 0.00155 -0.00011 0.00068 0.00058 2.06364 R9 2.06710 0.00040 -0.00027 0.00072 0.00045 2.06755 R10 1.83886 -0.00039 0.00109 0.00349 0.00458 1.84344 R11 1.82253 0.01024 -0.00427 0.01094 0.00666 1.82919 A1 2.14220 0.00458 -0.01091 -0.01169 -0.02298 2.11922 A2 1.97779 -0.00300 0.01138 0.01710 0.02808 2.00587 A3 2.15305 -0.00093 -0.00340 -0.00286 -0.00669 2.14637 A4 2.01062 -0.00573 0.01952 0.01014 0.02956 2.04018 A5 1.90159 0.00328 -0.00603 -0.00639 -0.01353 1.88807 A6 1.81928 0.00081 -0.00980 -0.01242 -0.02214 1.79714 A7 1.90119 0.00072 0.00301 0.02074 0.02350 1.92469 A8 1.87782 0.00190 -0.00835 -0.00110 -0.00894 1.86888 A9 1.95334 -0.00110 0.00147 -0.01328 -0.01210 1.94123 A10 1.89435 -0.00059 -0.00531 -0.00680 -0.01210 1.88225 A11 1.93539 0.00066 0.00074 0.00813 0.00883 1.94422 A12 1.94384 -0.00098 0.00479 -0.00207 0.00267 1.94651 A13 1.89035 0.00061 -0.00238 0.00390 0.00152 1.89187 A14 1.88461 0.00066 -0.00004 -0.00195 -0.00198 1.88263 A15 1.91371 -0.00032 0.00196 -0.00135 0.00053 1.91423 A16 1.88541 -0.00214 -0.00283 -0.03192 -0.03475 1.85066 A17 1.88539 -0.00500 -0.00321 -0.00594 -0.00916 1.87624 D1 2.19297 -0.00129 0.09169 0.10444 0.19606 2.38903 D2 0.05091 -0.00072 0.07886 0.07497 0.15406 0.20498 D3 -2.03693 -0.00147 0.08577 0.10024 0.18563 -1.85130 D4 -1.09660 0.00332 0.06175 0.12291 0.18474 -0.91186 D5 3.04453 0.00389 0.04892 0.09344 0.14274 -3.09592 D6 0.95669 0.00314 0.05583 0.11872 0.17431 1.13099 D7 -2.96317 -0.00456 0.04545 0.01120 0.05681 -2.90636 D8 0.02939 0.00062 0.01498 0.02896 0.04378 0.07316 D9 -3.05260 -0.00054 0.02201 -0.02521 -0.00355 -3.05615 D10 1.15613 -0.00132 0.02783 -0.03058 -0.00307 1.15306 D11 -0.98016 -0.00069 0.02153 -0.03313 -0.01197 -0.99213 D12 -0.91033 0.00025 0.02961 -0.01023 0.01972 -0.89061 D13 -2.98478 -0.00052 0.03543 -0.01560 0.02020 -2.96459 D14 1.16211 0.00011 0.02913 -0.01815 0.01130 1.17342 D15 1.21050 0.00048 0.02818 -0.01485 0.01333 1.22382 D16 -0.86395 -0.00030 0.03399 -0.02022 0.01380 -0.85015 D17 -3.00024 0.00033 0.02769 -0.02277 0.00491 -2.99534 D18 -0.40371 -0.00125 0.17747 0.23501 0.41223 0.00852 D19 -2.61016 0.00323 0.15510 0.21251 0.36779 -2.24237 D20 1.59884 0.00108 0.16260 0.20858 0.37126 1.97010 Item Value Threshold Converged? Maximum Force 0.013275 0.002500 NO RMS Force 0.003623 0.001667 NO Maximum Displacement 0.386942 0.010000 NO RMS Displacement 0.122114 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522921 0.000000 3 C 2.601341 1.529735 0.000000 4 O 1.216779 2.394159 3.622932 0.000000 5 O 2.360765 1.390272 2.397290 2.617363 0.000000 6 O 1.351933 2.425400 3.011752 2.258113 3.586944 7 H 2.082342 1.118942 2.144182 2.948613 2.076352 8 H 3.503944 2.136954 1.095268 4.429387 2.566446 9 H 2.933717 2.179785 1.092032 4.107041 3.339580 10 H 2.869387 2.182986 1.094102 3.729284 2.744420 11 H 2.194790 1.906231 3.067205 1.989782 0.975507 12 H 1.884603 3.234174 3.949650 2.308482 4.240298 6 7 8 9 10 6 O 0.000000 7 H 2.654668 0.000000 8 H 4.029715 2.507227 0.000000 9 H 2.842766 2.415670 1.774000 0.000000 10 H 3.303726 3.072574 1.769741 1.787240 0.000000 11 H 3.540249 2.644008 3.435240 3.960813 3.207725 12 H 0.967967 3.431721 4.971246 3.800307 4.149349 11 12 11 H 0.000000 12 H 4.003109 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 0.792045 0.038263 -0.019046 2 6 0 -0.682728 0.004237 0.359335 3 6 0 -1.538229 -1.086197 -0.288091 4 8 0 1.360895 1.086353 -0.260850 5 8 0 -1.225388 1.258241 0.102725 6 8 0 1.444594 -1.136933 0.125244 7 1 0 -0.655357 -0.208286 1.457568 8 1 0 -2.577819 -0.921164 0.014610 9 1 0 -1.235722 -2.080843 0.046127 10 1 0 -1.494475 -1.035351 -1.380134 11 1 0 -0.497003 1.798693 -0.256415 12 1 0 2.393042 -0.952164 0.068102 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1889882 3.2878631 2.1528177 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.2905420543 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) = -343.602051131 A.U. after 14 cycles Convg = 0.8834D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013591262 RMS 0.003996698 Step number 25 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.01D-01 RLast= 7.99D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00267 0.00312 0.00882 0.03820 0.04831 Eigenvalues --- 0.05256 0.05488 0.05815 0.06221 0.08975 Eigenvalues --- 0.15494 0.16012 0.16120 0.16673 0.17425 Eigenvalues --- 0.21519 0.22439 0.23953 0.26660 0.30993 Eigenvalues --- 0.34232 0.34587 0.34594 0.34852 0.37909 Eigenvalues --- 0.38719 0.48436 0.51864 0.69004 1.02769 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.34526 0.65474 Cosine: 0.971 > 0.970 Length: 1.030 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.07951901 RMS(Int)= 0.00659211 Iteration 2 RMS(Cart)= 0.00745522 RMS(Int)= 0.00027536 Iteration 3 RMS(Cart)= 0.00005964 RMS(Int)= 0.00027019 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87790 0.00208 0.00911 -0.00829 0.00082 2.87872 R2 2.29938 -0.00161 -0.00630 0.00643 0.00013 2.29951 R3 2.55478 -0.00593 0.01472 -0.02701 -0.01229 2.54249 R4 2.89078 0.00063 -0.00581 0.01565 0.00984 2.90062 R5 2.62723 0.01359 0.00170 0.01407 0.01577 2.64301 R6 2.11449 -0.00667 -0.00211 -0.01284 -0.01495 2.09954 R7 2.06976 -0.00094 0.00018 -0.00211 -0.00193 2.06782 R8 2.06364 0.00156 -0.00032 0.00125 0.00093 2.06457 R9 2.06755 0.00043 -0.00025 0.00169 0.00144 2.06899 R10 1.84344 -0.00008 -0.00255 -0.00025 -0.00280 1.84064 R11 1.82919 0.00718 -0.00371 0.02077 0.01706 1.84625 A1 2.11922 0.00623 0.01281 0.01293 0.02482 2.14404 A2 2.00587 -0.00561 -0.01565 0.00199 -0.01461 1.99126 A3 2.14637 0.00029 0.00373 -0.00425 -0.00150 2.14487 A4 2.04018 -0.01119 -0.01648 -0.01977 -0.03611 2.00408 A5 1.88807 0.00655 0.00754 0.01060 0.01846 1.90653 A6 1.79714 0.00265 0.01234 0.00420 0.01662 1.81376 A7 1.92469 0.00258 -0.01310 0.01547 0.00252 1.92720 A8 1.86888 0.00285 0.00499 0.00443 0.00938 1.87826 A9 1.94123 -0.00376 0.00674 -0.01736 -0.01066 1.93058 A10 1.88225 0.00019 0.00674 -0.00502 0.00170 1.88395 A11 1.94422 0.00034 -0.00492 0.00746 0.00251 1.94674 A12 1.94651 -0.00089 -0.00149 -0.00954 -0.01103 1.93548 A13 1.89187 0.00039 -0.00085 0.01139 0.01049 1.90237 A14 1.88263 0.00045 0.00110 -0.00028 0.00082 1.88345 A15 1.91423 -0.00042 -0.00029 -0.00361 -0.00391 1.91033 A16 1.85066 0.00315 0.01937 -0.02038 -0.00101 1.84965 A17 1.87624 -0.00295 0.00510 -0.02017 -0.01507 1.86117 D1 2.38903 -0.00336 -0.10928 -0.03389 -0.14334 2.24569 D2 0.20498 -0.00395 -0.08587 -0.04886 -0.13487 0.07011 D3 -1.85130 -0.00381 -0.10346 -0.03576 -0.13942 -1.99072 D4 -0.91186 0.00270 -0.10297 0.03755 -0.06524 -0.97710 D5 -3.09592 0.00211 -0.07956 0.02259 -0.05677 3.13050 D6 1.13099 0.00224 -0.09715 0.03568 -0.06133 1.06967 D7 -2.90636 -0.00598 -0.03166 -0.05022 -0.08144 -2.98779 D8 0.07316 0.00077 -0.02440 0.02423 -0.00061 0.07255 D9 -3.05615 -0.00121 0.00198 -0.06885 -0.06678 -3.12293 D10 1.15306 -0.00200 0.00171 -0.08399 -0.08221 1.07085 D11 -0.99213 -0.00105 0.00667 -0.07782 -0.07107 -1.06320 D12 -0.89061 0.00117 -0.01099 -0.05659 -0.06766 -0.95826 D13 -2.96459 0.00038 -0.01126 -0.07172 -0.08308 -3.04767 D14 1.17342 0.00132 -0.00630 -0.06556 -0.07195 1.10147 D15 1.22382 -0.00014 -0.00743 -0.06593 -0.07333 1.15049 D16 -0.85015 -0.00093 -0.00769 -0.08106 -0.08876 -0.93891 D17 -2.99534 0.00002 -0.00273 -0.07490 -0.07763 -3.07296 D18 0.00852 -0.00600 -0.22975 0.01384 -0.21579 -0.20727 D19 -2.24237 0.00169 -0.20499 0.02028 -0.18472 -2.42710 D20 1.97010 -0.00115 -0.20692 0.01578 -0.19125 1.77885 Item Value Threshold Converged? Maximum Force 0.013591 0.002500 NO RMS Force 0.003997 0.001667 NO Maximum Displacement 0.240831 0.010000 NO RMS Displacement 0.081451 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523354 0.000000 3 C 2.576838 1.534942 0.000000 4 O 1.216850 2.410822 3.572383 0.000000 5 O 2.383407 1.398618 2.410448 2.662121 0.000000 6 O 1.345429 2.409149 2.986118 2.251460 3.593578 7 H 2.090298 1.111031 2.150039 3.018702 2.069948 8 H 3.490219 2.142023 1.094245 4.420264 2.608153 9 H 2.868990 2.186558 1.092523 4.017682 3.358417 10 H 2.856967 2.180259 1.094863 3.632808 2.715899 11 H 2.238844 1.911755 3.135474 2.057568 0.974023 12 H 1.875471 3.229851 3.911795 2.288677 4.254199 6 7 8 9 10 6 O 0.000000 7 H 2.621768 0.000000 8 H 3.983859 2.486353 0.000000 9 H 2.758619 2.458895 1.780255 0.000000 10 H 3.342109 3.073096 1.770057 1.785800 0.000000 11 H 3.570772 2.568144 3.517571 4.004088 3.296098 12 H 0.976993 3.445210 4.928391 3.704179 4.144548 11 12 11 H 0.000000 12 H 4.031520 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 -0.789553 0.062500 -0.000772 2 6 0 0.686518 -0.014795 -0.369347 3 6 0 1.471000 -1.126035 0.341837 4 8 0 -1.327692 1.094115 0.355458 5 8 0 1.284540 1.228474 -0.139599 6 8 0 -1.465613 -1.083895 -0.198007 7 1 0 0.678924 -0.250546 -1.455051 8 1 0 2.512678 -1.067431 0.011919 9 1 0 1.075859 -2.115012 0.098131 10 1 0 1.452985 -0.983487 1.427231 11 1 0 0.553284 1.853884 0.011562 12 1 0 -2.411401 -0.876982 -0.066908 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1509604 3.2694413 2.1750260 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.0796368838 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) = -343.604418064 A.U. after 14 cycles Convg = 0.9546D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006547781 RMS 0.001753055 Step number 26 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.22D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00274 0.00306 0.00905 0.03606 0.04232 Eigenvalues --- 0.05375 0.05796 0.05846 0.06324 0.09096 Eigenvalues --- 0.15645 0.15957 0.16221 0.16733 0.18343 Eigenvalues --- 0.19881 0.22290 0.23737 0.27354 0.31509 Eigenvalues --- 0.33274 0.34572 0.34628 0.34715 0.37934 Eigenvalues --- 0.42029 0.43794 0.52112 0.69163 1.02774 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.28406 -0.07062 -0.21344 Cosine: 0.950 > 0.840 Length: 1.013 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04768841 RMS(Int)= 0.00173842 Iteration 2 RMS(Cart)= 0.00180537 RMS(Int)= 0.00021121 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00021121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87872 -0.00001 -0.00325 0.00414 0.00089 2.87961 R2 2.29951 -0.00214 0.00245 -0.00293 -0.00048 2.29903 R3 2.54249 0.00065 -0.00913 0.00768 -0.00145 2.54104 R4 2.90062 -0.00284 0.00502 -0.00733 -0.00231 2.89831 R5 2.64301 0.00655 0.00383 0.01312 0.01695 2.65995 R6 2.09954 -0.00244 -0.00344 -0.00779 -0.01123 2.08831 R7 2.06782 -0.00025 -0.00062 -0.00087 -0.00149 2.06633 R8 2.06457 0.00064 0.00039 0.00093 0.00132 2.06588 R9 2.06899 -0.00011 0.00050 -0.00043 0.00007 2.06906 R10 1.84064 0.00108 0.00018 0.00434 0.00452 1.84515 R11 1.84625 -0.00092 0.00627 -0.00051 0.00576 1.85201 A1 2.14404 0.00070 0.00215 -0.00170 -0.00030 2.14373 A2 1.99126 -0.00265 0.00184 -0.00729 -0.00620 1.98507 A3 2.14487 0.00209 -0.00185 0.01190 0.00930 2.15417 A4 2.00408 -0.00435 -0.00395 -0.03182 -0.03580 1.96828 A5 1.90653 0.00236 0.00236 -0.00200 0.00003 1.90656 A6 1.81376 0.00153 -0.00000 0.02346 0.02364 1.83739 A7 1.92720 -0.00048 0.00573 -0.00272 0.00272 1.92992 A8 1.87826 0.00117 0.00076 0.01300 0.01401 1.89227 A9 1.93058 -0.00009 -0.00561 0.00250 -0.00321 1.92736 A10 1.88395 0.00125 -0.00210 0.01328 0.01118 1.89513 A11 1.94674 -0.00097 0.00260 -0.00498 -0.00244 1.94430 A12 1.93548 -0.00084 -0.00256 -0.01099 -0.01358 1.92190 A13 1.90237 -0.00004 0.00331 0.00141 0.00469 1.90705 A14 1.88345 0.00020 -0.00019 0.00361 0.00344 1.88689 A15 1.91033 0.00045 -0.00100 -0.00165 -0.00274 1.90759 A16 1.84965 0.00232 -0.00770 0.01004 0.00233 1.85198 A17 1.86117 -0.00038 -0.00623 0.00472 -0.00152 1.85965 D1 2.24569 -0.00119 0.00113 -0.04385 -0.04255 2.20315 D2 0.07011 0.00078 -0.00543 -0.01495 -0.02039 0.04971 D3 -1.99072 -0.00102 0.00002 -0.02928 -0.02935 -2.02008 D4 -0.97710 0.00076 0.02090 -0.00408 0.01696 -0.96015 D5 3.13050 0.00273 0.01434 0.02482 0.03911 -3.11358 D6 1.06967 0.00093 0.01978 0.01049 0.03015 1.09981 D7 -2.98779 -0.00302 -0.01101 -0.07971 -0.09079 -3.07859 D8 0.07255 -0.00115 0.00917 -0.04064 -0.03140 0.04116 D9 -3.12293 0.00008 -0.01973 0.02236 0.00256 -3.12038 D10 1.07085 -0.00009 -0.02401 0.01512 -0.00896 1.06189 D11 -1.06320 0.00061 -0.02274 0.02851 0.00564 -1.05756 D12 -0.95826 -0.00045 -0.01501 -0.00676 -0.02171 -0.97997 D13 -3.04767 -0.00062 -0.01929 -0.01400 -0.03322 -3.08089 D14 1.10147 0.00007 -0.01802 -0.00061 -0.01862 1.08285 D15 1.15049 -0.00012 -0.01799 0.00278 -0.01516 1.13533 D16 -0.93891 -0.00029 -0.02227 -0.00446 -0.02667 -0.96559 D17 -3.07296 0.00041 -0.02100 0.00892 -0.01207 -3.08503 D18 -0.20727 -0.00199 0.02669 0.06358 0.09023 -0.11705 D19 -2.42710 0.00222 0.02603 0.10798 0.13404 -2.29306 D20 1.77885 0.00113 0.02491 0.09198 0.11690 1.89575 Item Value Threshold Converged? Maximum Force 0.006548 0.002500 NO RMS Force 0.001753 0.001667 NO Maximum Displacement 0.148519 0.010000 NO RMS Displacement 0.048119 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523823 0.000000 3 C 2.546315 1.533718 0.000000 4 O 1.216595 2.410835 3.530705 0.000000 5 O 2.390978 1.407587 2.418898 2.665457 0.000000 6 O 1.344663 2.404105 2.930508 2.256206 3.598190 7 H 2.104884 1.105087 2.155126 3.041598 2.070855 8 H 3.474355 2.148676 1.093456 4.399856 2.634143 9 H 2.824791 2.184258 1.093219 3.962900 3.367804 10 H 2.804172 2.169379 1.094900 3.549991 2.703192 11 H 2.241478 1.922878 3.104869 2.051634 0.976414 12 H 1.876001 3.232513 3.839856 2.295589 4.265840 6 7 8 9 10 6 O 0.000000 7 H 2.648114 0.000000 8 H 3.938606 2.497125 0.000000 9 H 2.678213 2.475380 1.783151 0.000000 10 H 3.265263 3.068207 1.771664 1.784667 0.000000 11 H 3.576500 2.614178 3.516996 3.978678 3.208207 12 H 0.980042 3.500371 4.874839 3.604326 4.025959 11 12 11 H 0.000000 12 H 4.044571 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 -0.784539 -0.089034 0.029362 2 6 0 0.691179 0.028100 0.390709 3 6 0 1.396781 1.166678 -0.356323 4 8 0 -1.288130 -1.126163 -0.359046 5 8 0 1.329699 -1.200418 0.137061 6 8 0 -1.476996 1.050082 0.205536 7 1 0 0.708973 0.256088 1.471877 8 1 0 2.450395 1.174944 -0.063959 9 1 0 0.949408 2.135913 -0.120591 10 1 0 1.344693 0.997313 -1.436790 11 1 0 0.622089 -1.829236 -0.102228 12 1 0 -2.412665 0.842507 0.000793 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1105353 3.3132775 2.1964399 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3429801996 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) = -343.605153426 A.U. after 15 cycles Convg = 0.3795D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003406899 RMS 0.000784203 Step number 27 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 2.47D-01 DXMaxT set to 7.41D-01 Eigenvalues --- 0.00275 0.00294 0.00911 0.02963 0.04397 Eigenvalues --- 0.05471 0.05800 0.06220 0.06346 0.08904 Eigenvalues --- 0.15614 0.16099 0.16116 0.16802 0.18348 Eigenvalues --- 0.19741 0.22136 0.23381 0.27331 0.31387 Eigenvalues --- 0.33541 0.34564 0.34627 0.34712 0.38036 Eigenvalues --- 0.41589 0.45418 0.52197 0.70174 1.02624 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.889 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.23401 -0.23401 Cosine: 0.889 > 0.500 Length: 1.126 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01857480 RMS(Int)= 0.00042861 Iteration 2 RMS(Cart)= 0.00036872 RMS(Int)= 0.00005967 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00005967 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87961 0.00013 0.00021 0.00152 0.00173 2.88133 R2 2.29903 -0.00222 -0.00011 -0.00288 -0.00299 2.29604 R3 2.54104 0.00078 -0.00034 0.00540 0.00506 2.54610 R4 2.89831 -0.00093 -0.00054 -0.00096 -0.00150 2.89681 R5 2.65995 0.00047 0.00397 -0.00038 0.00359 2.66354 R6 2.08831 -0.00032 -0.00263 -0.00088 -0.00351 2.08480 R7 2.06633 0.00013 -0.00035 0.00031 -0.00004 2.06629 R8 2.06588 0.00018 0.00031 0.00066 0.00097 2.06685 R9 2.06906 0.00000 0.00002 0.00004 0.00006 2.06912 R10 1.84515 -0.00104 0.00106 -0.00303 -0.00197 1.84318 R11 1.85201 -0.00341 0.00135 -0.00538 -0.00403 1.84798 A1 2.14373 0.00137 -0.00007 0.00747 0.00725 2.15098 A2 1.98507 -0.00082 -0.00145 -0.00519 -0.00679 1.97828 A3 2.15417 -0.00056 0.00218 -0.00232 -0.00029 2.15388 A4 1.96828 -0.00089 -0.00838 -0.00532 -0.01372 1.95456 A5 1.90656 0.00059 0.00001 0.00026 0.00007 1.90663 A6 1.83739 0.00076 0.00553 0.01206 0.01767 1.85506 A7 1.92992 -0.00052 0.00064 -0.00586 -0.00536 1.92456 A8 1.89227 0.00036 0.00328 0.00423 0.00761 1.89989 A9 1.92736 -0.00025 -0.00075 -0.00462 -0.00540 1.92196 A10 1.89513 0.00056 0.00262 0.00276 0.00537 1.90050 A11 1.94430 -0.00052 -0.00057 -0.00249 -0.00308 1.94122 A12 1.92190 0.00045 -0.00318 0.00455 0.00136 1.92326 A13 1.90705 -0.00024 0.00110 -0.00406 -0.00296 1.90410 A14 1.88689 -0.00023 0.00081 -0.00023 0.00057 1.88747 A15 1.90759 -0.00002 -0.00064 -0.00052 -0.00118 1.90640 A16 1.85198 0.00043 0.00055 0.00154 0.00208 1.85407 A17 1.85965 0.00019 -0.00036 0.00246 0.00210 1.86175 D1 2.20315 -0.00040 -0.00996 -0.03159 -0.04148 2.16167 D2 0.04971 0.00045 -0.00477 -0.02053 -0.02531 0.02440 D3 -2.02008 0.00003 -0.00687 -0.02183 -0.02876 -2.04883 D4 -0.96015 -0.00046 0.00397 -0.03363 -0.02960 -0.98975 D5 -3.11358 0.00039 0.00915 -0.02257 -0.01343 -3.12701 D6 1.09981 -0.00003 0.00705 -0.02387 -0.01688 1.08293 D7 -3.07859 -0.00086 -0.02125 -0.02165 -0.04290 -3.12149 D8 0.04116 -0.00089 -0.00735 -0.02356 -0.03090 0.01026 D9 -3.12038 0.00011 0.00060 0.00837 0.00891 -3.11146 D10 1.06189 0.00037 -0.00210 0.01314 0.01100 1.07289 D11 -1.05756 0.00043 0.00132 0.01236 0.01363 -1.04393 D12 -0.97997 -0.00013 -0.00508 0.00056 -0.00447 -0.98444 D13 -3.08089 0.00013 -0.00777 0.00534 -0.00238 -3.08327 D14 1.08285 0.00019 -0.00436 0.00456 0.00024 1.08309 D15 1.13533 -0.00053 -0.00355 -0.00605 -0.00959 1.12575 D16 -0.96559 -0.00027 -0.00624 -0.00127 -0.00750 -0.97309 D17 -3.08503 -0.00021 -0.00282 -0.00205 -0.00488 -3.08991 D18 -0.11705 -0.00063 0.02111 0.00123 0.02233 -0.09471 D19 -2.29306 0.00044 0.03137 0.01180 0.04321 -2.24985 D20 1.89575 0.00049 0.02736 0.01332 0.04065 1.93640 Item Value Threshold Converged? Maximum Force 0.003407 0.002500 NO RMS Force 0.000784 0.001667 YES Maximum Displacement 0.049720 0.010000 NO RMS Displacement 0.018618 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524737 0.000000 3 C 2.534741 1.532924 0.000000 4 O 1.215011 2.414987 3.508010 0.000000 5 O 2.393316 1.409484 2.415268 2.674003 0.000000 6 O 1.347340 2.401752 2.924232 2.257050 3.599940 7 H 2.117890 1.103229 2.158721 3.065133 2.067260 8 H 3.469016 2.151933 1.093436 4.387466 2.635609 9 H 2.812519 2.181742 1.093732 3.939729 3.364795 10 H 2.784437 2.169692 1.094929 3.507314 2.699438 11 H 2.244452 1.925224 3.087798 2.062876 0.975370 12 H 1.878183 3.231410 3.815952 2.298183 4.270093 6 7 8 9 10 6 O 0.000000 7 H 2.651681 0.000000 8 H 3.933224 2.502702 0.000000 9 H 2.667213 2.480834 1.781678 0.000000 10 H 3.258380 3.070859 1.772039 1.784359 0.000000 11 H 3.581214 2.625639 3.507337 3.965720 3.178561 12 H 0.977908 3.519020 4.856528 3.573912 3.988272 11 12 11 H 0.000000 12 H 4.053707 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 0.781898 -0.102130 -0.034332 2 6 0 -0.691557 0.039508 -0.399969 3 6 0 -1.368238 1.176576 0.374004 4 8 0 1.269574 -1.136013 0.377381 5 8 0 -1.351325 -1.180885 -0.150983 6 8 0 1.490250 1.028101 -0.224437 7 1 0 -0.721772 0.274306 -1.477500 8 1 0 -2.425431 1.213093 0.097219 9 1 0 -0.905206 2.140932 0.146259 10 1 0 -1.304011 0.991147 1.451205 11 1 0 -0.659071 -1.816966 0.108890 12 1 0 2.414881 0.824144 0.020029 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1120827 3.3069934 2.2078724 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3920931428 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) = -343.605270416 A.U. after 15 cycles Convg = 0.3893D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001570531 RMS 0.000323973 Step number 28 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 1.13D-01 DXMaxT set to 7.41D-01 Eigenvalues --- 0.00248 0.00278 0.00928 0.03007 0.04609 Eigenvalues --- 0.05491 0.05740 0.05994 0.06450 0.08797 Eigenvalues --- 0.15657 0.16045 0.16278 0.16766 0.18269 Eigenvalues --- 0.19809 0.21944 0.24180 0.28456 0.31237 Eigenvalues --- 0.33422 0.34550 0.34627 0.34795 0.38114 Eigenvalues --- 0.41077 0.44417 0.52202 0.68639 1.01212 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.484 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.20766 -0.12755 -0.08903 0.00893 0.03107 DIIS coeff's: 0.13426 -0.09927 -0.03247 -0.03360 Cosine: 0.610 > 0.500 Length: 2.580 GDIIS step was calculated using 9 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01632998 RMS(Int)= 0.00071727 Iteration 2 RMS(Cart)= 0.00070716 RMS(Int)= 0.00004669 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00004668 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88133 -0.00057 -0.00330 -0.00054 -0.00384 2.87749 R2 2.29604 -0.00079 0.00080 -0.00087 -0.00007 2.29597 R3 2.54610 -0.00078 -0.00198 -0.00080 -0.00279 2.54332 R4 2.89681 -0.00008 0.00025 0.00013 0.00038 2.89719 R5 2.66354 0.00027 -0.00016 0.00193 0.00176 2.66530 R6 2.08480 0.00001 0.00050 -0.00087 -0.00037 2.08443 R7 2.06629 0.00014 0.00010 0.00019 0.00029 2.06658 R8 2.06685 0.00002 0.00017 0.00032 0.00049 2.06734 R9 2.06912 -0.00005 -0.00003 -0.00014 -0.00017 2.06895 R10 1.84318 -0.00025 0.00017 -0.00041 -0.00024 1.84294 R11 1.84798 -0.00157 -0.00162 -0.00156 -0.00318 1.84480 A1 2.15098 -0.00002 -0.00038 -0.00141 -0.00168 2.14930 A2 1.97828 0.00027 0.00019 0.00198 0.00227 1.98055 A3 2.15388 -0.00026 -0.00016 -0.00057 -0.00062 2.15326 A4 1.95456 0.00029 -0.00026 0.00057 0.00028 1.95484 A5 1.90663 -0.00027 -0.00140 0.00023 -0.00136 1.90527 A6 1.85506 0.00005 0.00238 0.00028 0.00269 1.85775 A7 1.92456 0.00007 -0.00021 0.00182 0.00156 1.92612 A8 1.89989 -0.00019 -0.00050 -0.00067 -0.00111 1.89877 A9 1.92196 0.00004 0.00027 -0.00239 -0.00211 1.91985 A10 1.90050 -0.00011 0.00038 -0.00184 -0.00146 1.89904 A11 1.94122 0.00010 -0.00071 0.00159 0.00088 1.94209 A12 1.92326 0.00011 0.00044 0.00132 0.00176 1.92502 A13 1.90410 -0.00007 -0.00095 -0.00076 -0.00170 1.90240 A14 1.88747 0.00002 0.00029 -0.00005 0.00024 1.88771 A15 1.90640 -0.00005 0.00057 -0.00033 0.00023 1.90663 A16 1.85407 0.00034 -0.00070 0.00194 0.00124 1.85531 A17 1.86175 -0.00016 -0.00130 0.00114 -0.00016 1.86159 D1 2.16167 0.00011 0.00275 -0.00730 -0.00455 2.15712 D2 0.02440 0.00002 0.00436 -0.01016 -0.00577 0.01863 D3 -2.04883 0.00008 0.00358 -0.00761 -0.00406 -2.05290 D4 -0.98975 -0.00014 -0.00094 -0.00643 -0.00737 -0.99712 D5 -3.12701 -0.00024 0.00067 -0.00929 -0.00859 -3.13561 D6 1.08293 -0.00018 -0.00011 -0.00675 -0.00688 1.07605 D7 -3.12149 -0.00005 0.00025 -0.00636 -0.00611 -3.12760 D8 0.01026 -0.00031 -0.00345 -0.00550 -0.00894 0.00131 D9 -3.11146 0.00005 0.01159 -0.00302 0.00851 -3.10296 D10 1.07289 0.00014 0.01295 -0.00188 0.01101 1.08390 D11 -1.04393 0.00007 0.01243 -0.00342 0.00895 -1.03498 D12 -0.98444 -0.00004 0.00906 -0.00105 0.00807 -0.97637 D13 -3.08327 0.00006 0.01041 0.00009 0.01058 -3.07270 D14 1.08309 -0.00002 0.00990 -0.00145 0.00851 1.09160 D15 1.12575 -0.00007 0.00903 -0.00329 0.00573 1.13147 D16 -0.97309 0.00003 0.01038 -0.00214 0.00824 -0.96485 D17 -3.08991 -0.00005 0.00986 -0.00369 0.00617 -3.08374 D18 -0.09471 0.00020 0.06474 0.01513 0.07985 -0.01487 D19 -2.24985 -0.00003 0.06628 0.01305 0.07937 -2.17048 D20 1.93640 0.00014 0.06688 0.01424 0.08110 2.01750 Item Value Threshold Converged? Maximum Force 0.001571 0.002500 YES RMS Force 0.000324 0.001667 YES Maximum Displacement 0.066439 0.010000 NO RMS Displacement 0.016329 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522702 0.000000 3 C 2.533467 1.533126 0.000000 4 O 1.214973 2.412028 3.504434 0.000000 5 O 2.391221 1.410418 2.417499 2.668761 0.000000 6 O 1.345866 2.400593 2.928143 2.255326 3.598308 7 H 2.118036 1.103034 2.157930 3.065629 2.066425 8 H 3.466764 2.151144 1.093589 4.381177 2.633251 9 H 2.817530 2.182743 1.093990 3.943791 3.367101 10 H 2.781114 2.171078 1.094841 3.501647 2.707023 11 H 2.241105 1.926801 3.062394 2.054311 0.975242 12 H 1.875577 3.228161 3.815188 2.295474 4.265575 6 7 8 9 10 6 O 0.000000 7 H 2.650457 0.000000 8 H 3.938070 2.502915 0.000000 9 H 2.679253 2.477909 1.780935 0.000000 10 H 3.258447 3.070934 1.772246 1.784642 0.000000 11 H 3.577415 2.652959 3.482136 3.949273 3.135800 12 H 0.976227 3.518562 4.856859 3.582501 3.981766 11 12 11 H 0.000000 12 H 4.046516 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 0.780980 -0.100784 -0.034540 2 6 0 -0.689957 0.042026 -0.401377 3 6 0 -1.368690 1.175166 0.376949 4 8 0 1.265492 -1.136142 0.377095 5 8 0 -1.348226 -1.181816 -0.160188 6 8 0 1.492928 1.025313 -0.225300 7 1 0 -0.721478 0.281639 -1.477609 8 1 0 -2.427209 1.205662 0.103923 9 1 0 -0.913483 2.142960 0.146783 10 1 0 -1.299293 0.990793 1.453920 11 1 0 -0.667794 -1.798607 0.167958 12 1 0 2.413707 0.820264 0.025980 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1152132 3.3084064 2.2113469 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.5006084884 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) = -343.605267980 A.U. after 11 cycles Convg = 0.7808D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000741265 RMS 0.000251505 Step number 29 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.01D-01 RLast= 1.43D-01 DXMaxT set to 3.70D-01 Eigenvalues --- 0.00165 0.00275 0.00975 0.03101 0.04404 Eigenvalues --- 0.05466 0.05709 0.05942 0.06776 0.08999 Eigenvalues --- 0.15623 0.16015 0.16216 0.16870 0.18506 Eigenvalues --- 0.19785 0.22386 0.24209 0.27575 0.31906 Eigenvalues --- 0.33581 0.34543 0.34631 0.34725 0.38084 Eigenvalues --- 0.43047 0.45280 0.52206 0.66212 1.01303 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.485 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.29476 -0.23393 -0.16784 0.13690 -0.10186 DIIS coeff's: -0.12755 0.43119 -0.18553 -0.02097 -0.02518 Cosine: 0.614 > 0.500 Length: 4.545 GDIIS step was calculated using 10 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03170403 RMS(Int)= 0.00088226 Iteration 2 RMS(Cart)= 0.00085439 RMS(Int)= 0.00013408 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013408 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87749 0.00043 0.00217 -0.00020 0.00196 2.87945 R2 2.29597 -0.00020 -0.00175 -0.00021 -0.00195 2.29401 R3 2.54332 0.00031 0.00212 0.00110 0.00322 2.54654 R4 2.89719 0.00028 -0.00007 0.00002 -0.00005 2.89714 R5 2.66530 -0.00035 -0.00045 -0.00017 -0.00062 2.66469 R6 2.08443 -0.00027 -0.00133 -0.00037 -0.00170 2.08273 R7 2.06658 0.00003 0.00006 0.00012 0.00019 2.06677 R8 2.06734 -0.00000 -0.00014 0.00016 0.00002 2.06737 R9 2.06895 0.00004 0.00010 -0.00005 0.00005 2.06900 R10 1.84294 -0.00009 -0.00155 -0.00004 -0.00159 1.84135 R11 1.84480 -0.00002 -0.00015 -0.00050 -0.00066 1.84414 A1 2.14930 0.00037 0.00738 0.00010 0.00703 2.15633 A2 1.98055 -0.00016 -0.00662 0.00043 -0.00664 1.97392 A3 2.15326 -0.00020 0.00060 -0.00049 -0.00034 2.15292 A4 1.95484 -0.00037 -0.00686 0.00085 -0.00595 1.94889 A5 1.90527 -0.00005 0.00394 -0.00070 0.00309 1.90836 A6 1.85775 0.00022 0.00452 0.00117 0.00582 1.86357 A7 1.92612 0.00069 -0.00356 0.00135 -0.00227 1.92386 A8 1.89877 -0.00001 0.00154 -0.00122 0.00046 1.89924 A9 1.91985 -0.00052 0.00073 -0.00152 -0.00089 1.91896 A10 1.89904 -0.00008 0.00133 -0.00065 0.00067 1.89971 A11 1.94209 0.00013 -0.00092 0.00017 -0.00078 1.94131 A12 1.92502 0.00007 -0.00001 -0.00029 -0.00030 1.92471 A13 1.90240 0.00000 -0.00016 0.00050 0.00032 1.90272 A14 1.88771 -0.00001 -0.00018 0.00065 0.00048 1.88819 A15 1.90663 -0.00011 0.00004 -0.00035 -0.00034 1.90629 A16 1.85531 -0.00026 0.00286 0.00121 0.00408 1.85939 A17 1.86159 0.00002 0.00071 -0.00154 -0.00083 1.86076 D1 2.15712 -0.00015 -0.06295 -0.00313 -0.06610 2.09102 D2 0.01863 -0.00074 -0.05648 -0.00492 -0.06140 -0.04277 D3 -2.05290 -0.00023 -0.06166 -0.00341 -0.06526 -2.11816 D4 -0.99712 0.00007 -0.05887 -0.00046 -0.05921 -1.05633 D5 -3.13561 -0.00052 -0.05240 -0.00225 -0.05451 3.09307 D6 1.07605 -0.00000 -0.05758 -0.00074 -0.05837 1.01768 D7 -3.12760 -0.00016 -0.01257 -0.00228 -0.01465 3.14094 D8 0.00131 0.00007 -0.00792 0.00040 -0.00772 -0.00640 D9 -3.10296 -0.00003 -0.00274 0.00118 -0.00161 -3.10456 D10 1.08390 -0.00006 -0.00277 0.00087 -0.00195 1.08195 D11 -1.03498 -0.00005 -0.00213 0.00141 -0.00079 -1.03577 D12 -0.97637 0.00014 -0.00521 0.00182 -0.00332 -0.97970 D13 -3.07270 0.00011 -0.00524 0.00152 -0.00367 -3.07637 D14 1.09160 0.00012 -0.00459 0.00205 -0.00251 1.08910 D15 1.13147 -0.00008 -0.00555 0.00001 -0.00552 1.12595 D16 -0.96485 -0.00011 -0.00558 -0.00030 -0.00587 -0.97072 D17 -3.08374 -0.00010 -0.00493 0.00023 -0.00471 -3.08845 D18 -0.01487 -0.00025 -0.07108 0.00648 -0.06458 -0.07945 D19 -2.17048 -0.00021 -0.06276 0.00499 -0.05769 -2.22817 D20 2.01750 -0.00031 -0.06279 0.00662 -0.05626 1.96124 Item Value Threshold Converged? Maximum Force 0.000741 0.002500 YES RMS Force 0.000252 0.001667 YES Maximum Displacement 0.111475 0.010000 NO RMS Displacement 0.031727 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523741 0.000000 3 C 2.529207 1.533099 0.000000 4 O 1.213940 2.416594 3.479579 0.000000 5 O 2.394438 1.410091 2.415310 2.681109 0.000000 6 O 1.347572 2.397655 2.946878 2.255750 3.598423 7 H 2.122701 1.102135 2.157582 3.092254 2.064823 8 H 3.464564 2.151687 1.093687 4.365489 2.632717 9 H 2.810280 2.182169 1.094004 3.916139 3.365156 10 H 2.775415 2.170853 1.094866 3.456360 2.703124 11 H 2.251053 1.928706 3.082443 2.078605 0.974401 12 H 1.876246 3.226151 3.820196 2.295384 4.268585 6 7 8 9 10 6 O 0.000000 7 H 2.625797 0.000000 8 H 3.948748 2.501278 0.000000 9 H 2.694640 2.479270 1.781229 0.000000 10 H 3.296127 3.070333 1.772656 1.784456 0.000000 11 H 3.585162 2.634434 3.499082 3.964658 3.169863 12 H 0.975879 3.506315 4.858643 3.580944 3.998844 11 12 11 H 0.000000 12 H 4.058970 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 0.779711 -0.108354 -0.030365 2 6 0 -0.688788 0.055682 -0.402375 3 6 0 -1.354899 1.177005 0.403430 4 8 0 1.246742 -1.133534 0.421894 5 8 0 -1.363406 -1.164229 -0.190094 6 8 0 1.510556 1.000007 -0.261346 7 1 0 -0.718342 0.320569 -1.471797 8 1 0 -2.412188 1.229450 0.128582 9 1 0 -0.885258 2.143878 0.199868 10 1 0 -1.290678 0.963629 1.475380 11 1 0 -0.686051 -1.813715 0.072234 12 1 0 2.425240 0.792236 0.007957 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1212507 3.2763438 2.2234333 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3996589860 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) = -343.605247911 A.U. after 11 cycles Convg = 0.9820D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000839729 RMS 0.000284884 Step number 30 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.07D-01 RLast= 1.83D-01 DXMaxT set to 1.85D-01 Eigenvalues --- 0.00127 0.00276 0.00837 0.03287 0.04414 Eigenvalues --- 0.05473 0.05731 0.06055 0.06472 0.08971 Eigenvalues --- 0.15478 0.16041 0.16238 0.16841 0.18499 Eigenvalues --- 0.19516 0.21719 0.24702 0.27528 0.32079 Eigenvalues --- 0.33624 0.34552 0.34630 0.34727 0.38094 Eigenvalues --- 0.42754 0.45561 0.52322 0.66963 1.03003 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.215 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.10650 0.07557 -0.29811 0.21361 -0.14180 DIIS coeff's: 0.13850 -0.09427 Cosine: 0.750 > 0.500 Length: 1.301 GDIIS step was calculated using 7 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01603489 RMS(Int)= 0.00056604 Iteration 2 RMS(Cart)= 0.00054250 RMS(Int)= 0.00005447 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00005447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87945 -0.00052 -0.00218 0.00025 -0.00193 2.87752 R2 2.29401 0.00053 0.00114 0.00015 0.00129 2.29530 R3 2.54654 -0.00031 -0.00284 0.00028 -0.00255 2.54399 R4 2.89714 0.00016 0.00056 0.00093 0.00149 2.89863 R5 2.66469 0.00009 0.00051 0.00045 0.00096 2.66564 R6 2.08273 0.00021 0.00008 0.00012 0.00020 2.08294 R7 2.06677 -0.00002 -0.00001 -0.00008 -0.00009 2.06668 R8 2.06737 -0.00002 0.00012 0.00008 0.00020 2.06757 R9 2.06900 -0.00001 -0.00005 0.00013 0.00009 2.06908 R10 1.84135 0.00030 0.00101 -0.00001 0.00100 1.84235 R11 1.84414 0.00028 0.00026 -0.00013 0.00013 1.84427 A1 2.15633 -0.00084 -0.00369 -0.00068 -0.00428 2.15205 A2 1.97392 0.00064 0.00318 0.00072 0.00400 1.97791 A3 2.15292 0.00020 0.00023 -0.00004 0.00028 2.15320 A4 1.94889 0.00042 0.00190 -0.00164 0.00025 1.94914 A5 1.90836 -0.00032 -0.00202 0.00136 -0.00049 1.90786 A6 1.86357 -0.00026 -0.00146 -0.00043 -0.00191 1.86166 A7 1.92386 -0.00010 0.00303 0.00093 0.00398 1.92783 A8 1.89924 -0.00010 -0.00093 0.00046 -0.00055 1.89869 A9 1.91896 0.00036 -0.00084 -0.00075 -0.00152 1.91744 A10 1.89971 -0.00009 -0.00094 -0.00043 -0.00137 1.89833 A11 1.94131 0.00004 0.00092 0.00023 0.00116 1.94247 A12 1.92471 -0.00003 -0.00046 0.00085 0.00040 1.92512 A13 1.90272 0.00002 0.00021 -0.00047 -0.00026 1.90246 A14 1.88819 0.00003 0.00014 -0.00038 -0.00025 1.88795 A15 1.90629 0.00004 0.00010 0.00016 0.00027 1.90656 A16 1.85939 -0.00043 -0.00258 -0.00075 -0.00334 1.85605 A17 1.86076 0.00016 -0.00071 0.00187 0.00116 1.86193 D1 2.09102 0.00033 0.01762 -0.00557 0.01207 2.10310 D2 -0.04277 0.00040 0.01385 -0.00660 0.00721 -0.03555 D3 -2.11816 0.00028 0.01645 -0.00620 0.01037 -2.10779 D4 -1.05633 0.00012 0.01774 -0.00521 0.01248 -1.04385 D5 3.09307 0.00019 0.01397 -0.00625 0.00762 3.10069 D6 1.01768 0.00007 0.01657 -0.00584 0.01077 1.02845 D7 3.14094 0.00015 0.00240 -0.00158 0.00072 -3.14153 D8 -0.00640 -0.00006 0.00222 -0.00123 0.00110 -0.00530 D9 -3.10456 0.00004 0.00321 -0.00101 0.00225 -3.10232 D10 1.08195 0.00005 0.00299 -0.00030 0.00274 1.08469 D11 -1.03577 -0.00001 0.00253 -0.00124 0.00135 -1.03442 D12 -0.97970 -0.00015 0.00437 0.00025 0.00456 -0.97514 D13 -3.07637 -0.00013 0.00415 0.00097 0.00505 -3.07131 D14 1.08910 -0.00019 0.00369 0.00003 0.00366 1.09276 D15 1.12595 0.00017 0.00459 0.00019 0.00479 1.13073 D16 -0.97072 0.00018 0.00437 0.00090 0.00528 -0.96544 D17 -3.08845 0.00012 0.00391 -0.00003 0.00389 -3.08456 D18 -0.07945 0.00058 0.06228 0.01016 0.07244 -0.00700 D19 -2.22817 0.00034 0.05921 0.01068 0.06984 -2.15834 D20 1.96124 0.00030 0.05892 0.01000 0.06897 2.03021 Item Value Threshold Converged? Maximum Force 0.000840 0.002500 YES RMS Force 0.000285 0.001667 YES Maximum Displacement 0.063523 0.010000 NO RMS Displacement 0.016033 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522720 0.000000 3 C 2.529228 1.533889 0.000000 4 O 1.214620 2.413512 3.482506 0.000000 5 O 2.393575 1.410597 2.419717 2.675213 0.000000 6 O 1.346220 2.398827 2.943545 2.255302 3.598719 7 H 2.120446 1.102242 2.157948 3.085611 2.064265 8 H 3.463590 2.151330 1.093639 4.365217 2.634707 9 H 2.812869 2.183778 1.094111 3.922631 3.369097 10 H 2.775506 2.171875 1.094912 3.462703 2.710184 11 H 2.245281 1.927242 3.060102 2.063892 0.974930 12 H 1.875902 3.226962 3.818889 2.295816 4.267750 6 7 8 9 10 6 O 0.000000 7 H 2.630872 0.000000 8 H 3.947547 2.502259 0.000000 9 H 2.694512 2.478755 1.781114 0.000000 10 H 3.287395 3.070888 1.772496 1.784752 0.000000 11 H 3.580724 2.655419 3.479516 3.948162 3.131255 12 H 0.975945 3.509454 4.858448 3.583892 3.992856 11 12 11 H 0.000000 12 H 4.052224 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 0.779458 -0.106695 -0.032709 2 6 0 -0.688860 0.053927 -0.402734 3 6 0 -1.355523 1.178683 0.399324 4 8 0 1.246402 -1.135981 0.412080 5 8 0 -1.360084 -1.168281 -0.189545 6 8 0 1.509294 1.002742 -0.253607 7 1 0 -0.718322 0.315608 -1.473058 8 1 0 -2.413560 1.225862 0.126600 9 1 0 -0.889989 2.146280 0.189289 10 1 0 -1.288403 0.971374 1.472334 11 1 0 -0.689406 -1.796427 0.136204 12 1 0 2.424341 0.793968 0.013923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1167268 3.2851787 2.2222390 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4487246832 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) = -343.605311824 A.U. after 11 cycles Convg = 0.4078D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000502190 RMS 0.000142091 Step number 31 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.25D-01 DXMaxT set to 2.62D-01 Eigenvalues --- 0.00063 0.00277 0.00812 0.03083 0.04614 Eigenvalues --- 0.05481 0.05738 0.06097 0.06328 0.08999 Eigenvalues --- 0.15488 0.16091 0.16251 0.16905 0.18792 Eigenvalues --- 0.19136 0.21297 0.24113 0.27250 0.32082 Eigenvalues --- 0.33662 0.34555 0.34626 0.34776 0.38145 Eigenvalues --- 0.42982 0.46292 0.52352 0.71210 1.05114 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.184 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.30467 0.02874 -0.16981 -0.20623 0.09288 DIIS coeff's: -0.09440 0.04414 Cosine: 0.644 > 0.500 Length: 1.553 GDIIS step was calculated using 7 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01231622 RMS(Int)= 0.00029541 Iteration 2 RMS(Cart)= 0.00029912 RMS(Int)= 0.00002342 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002342 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87752 0.00006 -0.00063 -0.00026 -0.00089 2.87663 R2 2.29530 0.00011 -0.00017 0.00016 -0.00001 2.29528 R3 2.54399 0.00025 0.00010 -0.00050 -0.00041 2.54358 R4 2.89863 0.00011 0.00001 0.00122 0.00123 2.89986 R5 2.66564 -0.00050 0.00038 -0.00074 -0.00036 2.66528 R6 2.08294 -0.00007 -0.00032 -0.00072 -0.00104 2.08189 R7 2.06668 0.00000 0.00009 0.00002 0.00011 2.06679 R8 2.06757 -0.00005 0.00013 0.00006 0.00019 2.06776 R9 2.06908 0.00001 -0.00005 0.00014 0.00010 2.06918 R10 1.84235 0.00013 0.00017 -0.00003 0.00014 1.84249 R11 1.84427 0.00021 -0.00099 0.00045 -0.00054 1.84373 A1 2.15205 -0.00013 -0.00065 0.00060 0.00002 2.15208 A2 1.97791 0.00007 0.00000 -0.00000 0.00008 1.97799 A3 2.15320 0.00005 0.00042 -0.00058 -0.00008 2.15312 A4 1.94914 0.00010 -0.00148 -0.00099 -0.00249 1.94665 A5 1.90786 -0.00038 -0.00016 -0.00144 -0.00159 1.90627 A6 1.86166 0.00009 0.00150 0.00242 0.00392 1.86558 A7 1.92783 0.00033 0.00097 0.00236 0.00331 1.93114 A8 1.89869 -0.00008 -0.00023 0.00044 0.00020 1.89889 A9 1.91744 -0.00008 -0.00057 -0.00286 -0.00341 1.91403 A10 1.89833 0.00001 -0.00018 -0.00029 -0.00047 1.89787 A11 1.94247 0.00000 0.00013 0.00025 0.00038 1.94285 A12 1.92512 0.00002 0.00005 0.00038 0.00044 1.92555 A13 1.90246 0.00002 -0.00035 0.00022 -0.00013 1.90233 A14 1.88795 -0.00002 0.00024 -0.00019 0.00004 1.88799 A15 1.90656 -0.00003 0.00009 -0.00037 -0.00028 1.90628 A16 1.85605 -0.00030 0.00062 -0.00208 -0.00146 1.85459 A17 1.86193 -0.00001 0.00055 -0.00108 -0.00053 1.86139 D1 2.10310 0.00005 -0.01315 -0.01312 -0.02624 2.07686 D2 -0.03555 -0.00017 -0.01321 -0.01445 -0.02767 -0.06322 D3 -2.10779 0.00007 -0.01336 -0.01165 -0.02498 -2.13277 D4 -1.04385 0.00007 -0.01215 -0.00916 -0.02132 -1.06517 D5 3.10069 -0.00016 -0.01222 -0.01049 -0.02274 3.07795 D6 1.02845 0.00008 -0.01237 -0.00769 -0.02005 1.00840 D7 -3.14153 0.00004 -0.00480 -0.00337 -0.00822 3.13344 D8 -0.00530 0.00006 -0.00393 0.00060 -0.00329 -0.00859 D9 -3.10232 0.00011 0.00424 -0.00207 0.00218 -3.10014 D10 1.08469 0.00008 0.00470 -0.00230 0.00240 1.08709 D11 -1.03442 0.00010 0.00445 -0.00225 0.00220 -1.03222 D12 -0.97514 -0.00007 0.00369 -0.00293 0.00075 -0.97439 D13 -3.07131 -0.00010 0.00415 -0.00317 0.00097 -3.07034 D14 1.09276 -0.00008 0.00390 -0.00312 0.00078 1.09353 D15 1.13073 -0.00001 0.00344 -0.00473 -0.00129 1.12945 D16 -0.96544 -0.00004 0.00390 -0.00496 -0.00106 -0.96651 D17 -3.08456 -0.00002 0.00365 -0.00491 -0.00126 -3.08582 D18 -0.00700 0.00014 0.02671 0.02325 0.04996 0.04295 D19 -2.15834 0.00005 0.02808 0.02390 0.05197 -2.10637 D20 2.03021 -0.00001 0.02811 0.02369 0.05181 2.08202 Item Value Threshold Converged? Maximum Force 0.000502 0.002500 YES RMS Force 0.000142 0.001667 YES Maximum Displacement 0.037727 0.010000 NO RMS Displacement 0.012323 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522249 0.000000 3 C 2.527243 1.534541 0.000000 4 O 1.214612 2.413091 3.471143 0.000000 5 O 2.391683 1.410405 2.422876 2.673356 0.000000 6 O 1.346005 2.398307 2.951794 2.255053 3.596551 7 H 2.122604 1.101691 2.158258 3.094929 2.061259 8 H 3.461907 2.151599 1.093698 4.355951 2.637953 9 H 2.811951 2.184704 1.094212 3.913232 3.371642 10 H 2.772509 2.172804 1.094963 3.443060 2.714755 11 H 2.241913 1.926125 3.042753 2.060012 0.975004 12 H 1.875153 3.225909 3.820631 2.294951 4.264892 6 7 8 9 10 6 O 0.000000 7 H 2.625238 0.000000 8 H 3.953601 2.501860 0.000000 9 H 2.704782 2.480031 1.781164 0.000000 10 H 3.300093 3.071282 1.772614 1.784697 0.000000 11 H 3.577338 2.668725 3.465088 3.934717 3.101737 12 H 0.975661 3.508274 4.859693 3.587027 3.995901 11 12 11 H 0.000000 12 H 4.047912 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 0.778199 -0.108299 -0.033074 2 6 0 -0.688480 0.059574 -0.404438 3 6 0 -1.351196 1.178716 0.409898 4 8 0 1.236468 -1.134841 0.426800 5 8 0 -1.360646 -1.164444 -0.206413 6 8 0 1.516324 0.993044 -0.265334 7 1 0 -0.719379 0.331088 -1.471700 8 1 0 -2.409371 1.231390 0.138483 9 1 0 -0.883362 2.147280 0.209107 10 1 0 -1.283747 0.960904 1.480857 11 1 0 -0.700291 -1.782832 0.157125 12 1 0 2.427843 0.782148 0.011379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1159181 3.2777619 2.2295991 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4875800513 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) = -343.605322557 A.U. after 11 cycles Convg = 0.3946D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000503694 RMS 0.000135849 Step number 32 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.07D-01 DXMaxT set to 3.22D-01 Eigenvalues --- 0.00039 0.00279 0.00830 0.03137 0.04695 Eigenvalues --- 0.05512 0.05741 0.06080 0.06176 0.08824 Eigenvalues --- 0.15635 0.16098 0.16322 0.16880 0.18534 Eigenvalues --- 0.20036 0.20801 0.24055 0.28067 0.31484 Eigenvalues --- 0.33717 0.34557 0.34626 0.34880 0.39092 Eigenvalues --- 0.42307 0.45669 0.52141 0.72918 1.04751 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.033 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62595 0.07267 -0.27674 -0.67726 0.18163 DIIS coeff's: 0.12394 -0.08960 0.03941 Cosine: 0.816 > 0.500 Length: 2.205 GDIIS step was calculated using 8 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01575674 RMS(Int)= 0.00040015 Iteration 2 RMS(Cart)= 0.00040272 RMS(Int)= 0.00001854 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001854 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87663 0.00030 -0.00021 0.00056 0.00035 2.87698 R2 2.29528 0.00019 0.00027 0.00002 0.00029 2.29558 R3 2.54358 0.00043 0.00007 0.00011 0.00018 2.54376 R4 2.89986 0.00008 0.00130 0.00042 0.00172 2.90158 R5 2.66528 -0.00017 -0.00031 0.00003 -0.00028 2.66500 R6 2.08189 -0.00008 -0.00085 -0.00040 -0.00125 2.08064 R7 2.06679 -0.00004 0.00001 -0.00010 -0.00008 2.06670 R8 2.06776 -0.00004 0.00011 -0.00001 0.00010 2.06786 R9 2.06918 0.00002 0.00013 0.00010 0.00023 2.06941 R10 1.84249 0.00012 0.00066 -0.00017 0.00049 1.84298 R11 1.84373 0.00050 0.00020 0.00034 0.00054 1.84427 A1 2.15208 -0.00016 -0.00111 0.00024 -0.00081 2.15126 A2 1.97799 0.00008 0.00022 0.00010 0.00038 1.97837 A3 2.15312 0.00008 0.00071 -0.00034 0.00042 2.15354 A4 1.94665 -0.00015 -0.00333 -0.00126 -0.00460 1.94205 A5 1.90627 -0.00005 -0.00042 0.00031 -0.00010 1.90617 A6 1.86558 0.00005 0.00212 0.00108 0.00320 1.86878 A7 1.93114 0.00026 0.00393 0.00091 0.00482 1.93596 A8 1.89889 0.00001 -0.00001 0.00026 0.00025 1.89914 A9 1.91403 -0.00012 -0.00238 -0.00133 -0.00369 1.91033 A10 1.89787 0.00002 -0.00050 0.00029 -0.00021 1.89766 A11 1.94285 -0.00000 0.00050 -0.00018 0.00033 1.94318 A12 1.92555 -0.00001 -0.00037 0.00030 -0.00007 1.92548 A13 1.90233 0.00003 0.00035 0.00013 0.00048 1.90282 A14 1.88799 -0.00002 0.00010 -0.00021 -0.00011 1.88788 A15 1.90628 -0.00002 -0.00009 -0.00034 -0.00043 1.90585 A16 1.85459 -0.00007 -0.00184 0.00098 -0.00086 1.85373 A17 1.86139 0.00015 0.00053 0.00003 0.00057 1.86196 D1 2.07686 0.00004 -0.02814 -0.00577 -0.03389 2.04297 D2 -0.06322 -0.00016 -0.03055 -0.00630 -0.03685 -0.10007 D3 -2.13277 -0.00001 -0.02874 -0.00549 -0.03421 -2.16697 D4 -1.06517 0.00008 -0.02212 -0.00552 -0.02764 -1.09281 D5 3.07795 -0.00012 -0.02452 -0.00605 -0.03061 3.04734 D6 1.00840 0.00003 -0.02272 -0.00524 -0.02796 0.98044 D7 3.13344 0.00009 -0.00745 0.00178 -0.00571 3.12772 D8 -0.00859 0.00013 -0.00153 0.00203 0.00054 -0.00804 D9 -3.10014 -0.00000 0.00218 -0.00400 -0.00180 -3.10195 D10 1.08709 -0.00005 0.00176 -0.00424 -0.00247 1.08462 D11 -1.03222 -0.00002 0.00178 -0.00389 -0.00210 -1.03432 D12 -0.97439 0.00001 0.00210 -0.00383 -0.00174 -0.97613 D13 -3.07034 -0.00003 0.00167 -0.00407 -0.00241 -3.07275 D14 1.09353 -0.00000 0.00170 -0.00373 -0.00204 1.09149 D15 1.12945 0.00003 0.00158 -0.00475 -0.00316 1.12628 D16 -0.96651 -0.00002 0.00116 -0.00499 -0.00383 -0.97034 D17 -3.08582 0.00001 0.00118 -0.00464 -0.00346 -3.08928 D18 0.04295 0.00001 0.04563 0.01148 0.05711 0.10006 D19 -2.10637 0.00006 0.04753 0.01225 0.05977 -2.04661 D20 2.08202 -0.00003 0.04658 0.01220 0.05879 2.14082 Item Value Threshold Converged? Maximum Force 0.000504 0.002500 YES RMS Force 0.000136 0.001667 YES Maximum Displacement 0.041562 0.010000 NO RMS Displacement 0.015780 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522431 0.000000 3 C 2.524187 1.535452 0.000000 4 O 1.214767 2.412868 3.455425 0.000000 5 O 2.391630 1.410256 2.427545 2.674052 0.000000 6 O 1.346099 2.398839 2.962397 2.255522 3.595653 7 H 2.124694 1.101029 2.158754 3.106406 2.058000 8 H 3.459821 2.152213 1.093653 4.344500 2.644307 9 H 2.807134 2.185781 1.094263 3.896472 3.375344 10 H 2.769384 2.173648 1.095083 3.417092 2.719472 11 H 2.243366 1.925591 3.023423 2.061980 0.975263 12 H 1.875823 3.226828 3.824898 2.296151 4.264887 6 7 8 9 10 6 O 0.000000 7 H 2.616829 0.000000 8 H 3.960392 2.501120 0.000000 9 H 2.714557 2.482444 1.781476 0.000000 10 H 3.319145 3.071649 1.772605 1.784564 0.000000 11 H 3.578719 2.683925 3.449812 3.919174 3.067490 12 H 0.975947 3.505406 4.862365 3.588704 4.005770 11 12 11 H 0.000000 12 H 4.050378 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 0.776833 -0.111567 -0.032976 2 6 0 -0.688263 0.067291 -0.406205 3 6 0 -1.342544 1.181173 0.423732 4 8 0 1.221816 -1.134740 0.447404 5 8 0 -1.365302 -1.156992 -0.228525 6 8 0 1.527537 0.977818 -0.281302 7 1 0 -0.718566 0.352162 -1.469311 8 1 0 -2.399890 1.246579 0.152037 9 1 0 -0.865984 2.148493 0.237731 10 1 0 -1.278244 0.947505 1.491661 11 1 0 -0.721933 -1.767561 0.176962 12 1 0 2.436047 0.762748 0.003002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1127955 3.2645034 2.2382564 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4616822645 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) = -343.605331630 A.U. after 11 cycles Convg = 0.4428D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000258603 RMS 0.000076106 Step number 33 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 1.29D-01 DXMaxT set to 3.87D-01 Eigenvalues --- 0.00036 0.00275 0.00829 0.02884 0.04801 Eigenvalues --- 0.05507 0.05742 0.06015 0.06197 0.08659 Eigenvalues --- 0.15677 0.16081 0.16370 0.16938 0.18050 Eigenvalues --- 0.20066 0.20588 0.24094 0.28600 0.30881 Eigenvalues --- 0.33694 0.34553 0.34626 0.34831 0.38334 Eigenvalues --- 0.42540 0.45213 0.52172 0.67030 1.01868 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.095 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.65731 -0.59463 -0.31200 0.11555 0.07717 DIIS coeff's: 0.08430 -0.03150 0.00123 0.00256 Cosine: 0.942 > 0.500 Length: 1.817 GDIIS step was calculated using 9 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00879317 RMS(Int)= 0.00011722 Iteration 2 RMS(Cart)= 0.00011700 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87698 0.00017 0.00065 0.00000 0.00065 2.87763 R2 2.29558 -0.00008 0.00005 -0.00023 -0.00018 2.29540 R3 2.54376 0.00026 0.00063 -0.00005 0.00058 2.54434 R4 2.90158 -0.00002 0.00076 -0.00009 0.00068 2.90226 R5 2.66500 -0.00016 -0.00047 0.00004 -0.00043 2.66457 R6 2.08064 -0.00009 -0.00071 -0.00029 -0.00099 2.07965 R7 2.06670 -0.00002 -0.00006 -0.00001 -0.00006 2.06664 R8 2.06786 -0.00002 0.00001 0.00004 0.00005 2.06791 R9 2.06941 0.00001 0.00013 -0.00001 0.00013 2.06953 R10 1.84298 -0.00009 0.00024 -0.00043 -0.00019 1.84279 R11 1.84427 0.00024 0.00038 0.00010 0.00048 1.84475 A1 2.15126 -0.00000 -0.00017 0.00009 -0.00008 2.15119 A2 1.97837 -0.00004 -0.00011 -0.00021 -0.00031 1.97806 A3 2.15354 0.00004 0.00024 0.00011 0.00036 2.15389 A4 1.94205 -0.00009 -0.00261 -0.00028 -0.00289 1.93917 A5 1.90617 -0.00002 -0.00042 0.00024 -0.00018 1.90600 A6 1.86878 0.00005 0.00225 0.00025 0.00250 1.87128 A7 1.93596 0.00011 0.00243 0.00018 0.00262 1.93858 A8 1.89914 0.00003 0.00045 0.00023 0.00068 1.89982 A9 1.91033 -0.00009 -0.00213 -0.00064 -0.00277 1.90756 A10 1.89766 0.00007 0.00027 0.00039 0.00067 1.89833 A11 1.94318 -0.00003 -0.00008 -0.00006 -0.00014 1.94304 A12 1.92548 -0.00002 -0.00006 -0.00026 -0.00031 1.92517 A13 1.90282 -0.00000 0.00030 -0.00003 0.00027 1.90309 A14 1.88788 -0.00002 -0.00009 0.00010 0.00002 1.88790 A15 1.90585 -0.00000 -0.00035 -0.00013 -0.00048 1.90537 A16 1.85373 -0.00005 -0.00039 -0.00008 -0.00046 1.85327 A17 1.86196 0.00004 0.00027 -0.00018 0.00009 1.86205 D1 2.04297 -0.00001 -0.01845 -0.00125 -0.01970 2.02327 D2 -0.10007 -0.00008 -0.01950 -0.00146 -0.02096 -0.12103 D3 -2.16697 0.00001 -0.01801 -0.00098 -0.01898 -2.18596 D4 -1.09281 0.00002 -0.01500 -0.00082 -0.01582 -1.10863 D5 3.04734 -0.00005 -0.01604 -0.00104 -0.01708 3.03026 D6 0.98044 0.00004 -0.01455 -0.00055 -0.01510 0.96534 D7 3.12772 0.00007 -0.00278 0.00113 -0.00165 3.12607 D8 -0.00804 0.00010 0.00068 0.00156 0.00224 -0.00580 D9 -3.10195 0.00001 -0.00147 0.00159 0.00012 -3.10182 D10 1.08462 -0.00001 -0.00197 0.00141 -0.00056 1.08406 D11 -1.03432 0.00002 -0.00144 0.00180 0.00036 -1.03396 D12 -0.97613 0.00001 -0.00212 0.00183 -0.00029 -0.97642 D13 -3.07275 -0.00002 -0.00262 0.00166 -0.00096 -3.07372 D14 1.09149 0.00002 -0.00209 0.00205 -0.00005 1.09145 D15 1.12628 -0.00001 -0.00296 0.00130 -0.00165 1.12463 D16 -0.97034 -0.00004 -0.00346 0.00113 -0.00233 -0.97267 D17 -3.08928 -0.00000 -0.00293 0.00152 -0.00142 -3.09069 D18 0.10006 -0.00002 0.02756 0.00269 0.03025 0.13031 D19 -2.04661 0.00003 0.02952 0.00276 0.03227 -2.01433 D20 2.14082 -0.00001 0.02881 0.00277 0.03158 2.17240 Item Value Threshold Converged? Maximum Force 0.000259 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.025605 0.010000 NO RMS Displacement 0.008803 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522777 0.000000 3 C 2.522274 1.535810 0.000000 4 O 1.214672 2.413051 3.446026 0.000000 5 O 2.391585 1.410029 2.429842 2.675113 0.000000 6 O 1.346406 2.399143 2.968023 2.255932 3.594916 7 H 2.126497 1.100504 2.159182 3.113240 2.055430 8 H 3.458920 2.152997 1.093620 4.337897 2.647953 9 H 2.804217 2.186020 1.094292 3.886343 3.376960 10 H 2.766371 2.173786 1.095150 3.400847 2.722050 11 H 2.244730 1.925004 3.012257 2.064660 0.975164 12 H 1.876332 3.227457 3.827432 2.296900 4.264830 6 7 8 9 10 6 O 0.000000 7 H 2.612887 0.000000 8 H 3.964356 2.501650 0.000000 9 H 2.719693 2.483847 1.781643 0.000000 10 H 3.328264 3.071740 1.772643 1.784337 0.000000 11 H 3.580134 2.690914 3.440739 3.910071 3.048478 12 H 0.976202 3.504230 4.864297 3.589794 4.010396 11 12 11 H 0.000000 12 H 4.052749 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 0.776079 -0.113775 -0.032845 2 6 0 -0.688233 0.071683 -0.407339 3 6 0 -1.337227 1.182413 0.431588 4 8 0 1.213579 -1.134418 0.459406 5 8 0 -1.368178 -1.152308 -0.240907 6 8 0 1.533707 0.969018 -0.290463 7 1 0 -0.718755 0.363325 -1.468057 8 1 0 -2.394405 1.255336 0.161288 9 1 0 -0.855707 2.148755 0.253274 10 1 0 -1.273268 0.940039 1.497664 11 1 0 -0.735338 -1.758889 0.186315 12 1 0 2.440896 0.751169 -0.003200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1113259 3.2565783 2.2435348 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4487998486 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) = -343.605334135 A.U. after 11 cycles Convg = 0.3423D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000051634 RMS 0.000014374 Step number 34 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 7.05D-02 DXMaxT set to 3.87D-01 Eigenvalues --- 0.00038 0.00273 0.00830 0.02688 0.04482 Eigenvalues --- 0.05435 0.05724 0.06048 0.06262 0.08603 Eigenvalues --- 0.15665 0.15990 0.16161 0.16964 0.18127 Eigenvalues --- 0.19973 0.20652 0.24067 0.27006 0.30816 Eigenvalues --- 0.33687 0.34554 0.34618 0.34664 0.37702 Eigenvalues --- 0.43086 0.44506 0.52146 0.63030 1.01684 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.397 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.18047 -0.09080 -0.18304 -0.04179 0.06216 DIIS coeff's: 0.12959 -0.05572 -0.00371 0.00780 -0.00496 Cosine: 0.633 > 0.500 Length: 1.999 GDIIS step was calculated using 10 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00116410 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87763 -0.00000 0.00014 -0.00009 0.00005 2.87768 R2 2.29540 -0.00005 -0.00004 -0.00004 -0.00008 2.29532 R3 2.54434 0.00002 0.00006 0.00002 0.00008 2.54442 R4 2.90226 -0.00002 0.00004 -0.00001 0.00003 2.90229 R5 2.66457 0.00004 -0.00002 0.00010 0.00008 2.66465 R6 2.07965 -0.00001 -0.00016 0.00002 -0.00014 2.07951 R7 2.06664 -0.00001 -0.00002 -0.00001 -0.00003 2.06662 R8 2.06791 0.00000 0.00000 0.00002 0.00002 2.06794 R9 2.06953 0.00001 0.00002 0.00002 0.00004 2.06958 R10 1.84279 -0.00001 -0.00006 0.00001 -0.00006 1.84274 R11 1.84475 0.00001 0.00010 -0.00006 0.00004 1.84480 A1 2.15119 0.00000 0.00001 0.00002 0.00002 2.15121 A2 1.97806 -0.00001 -0.00002 -0.00003 -0.00005 1.97801 A3 2.15389 0.00001 0.00003 0.00001 0.00003 2.15392 A4 1.93917 -0.00001 -0.00037 0.00001 -0.00036 1.93880 A5 1.90600 0.00000 -0.00004 -0.00005 -0.00009 1.90590 A6 1.87128 0.00000 0.00039 -0.00002 0.00037 1.87165 A7 1.93858 -0.00000 0.00031 -0.00005 0.00026 1.93884 A8 1.89982 0.00001 0.00012 0.00010 0.00022 1.90004 A9 1.90756 -0.00000 -0.00041 0.00002 -0.00039 1.90717 A10 1.89833 0.00000 0.00018 -0.00005 0.00013 1.89846 A11 1.94304 -0.00000 -0.00006 0.00002 -0.00005 1.94299 A12 1.92517 0.00001 -0.00005 0.00010 0.00005 1.92522 A13 1.90309 -0.00000 0.00006 -0.00004 0.00001 1.90310 A14 1.88790 -0.00000 -0.00000 0.00003 0.00003 1.88793 A15 1.90537 -0.00001 -0.00011 -0.00006 -0.00017 1.90520 A16 1.85327 0.00003 0.00019 -0.00006 0.00013 1.85340 A17 1.86205 0.00002 -0.00006 0.00014 0.00008 1.86213 D1 2.02327 -0.00001 -0.00184 -0.00033 -0.00217 2.02109 D2 -0.12103 0.00000 -0.00196 -0.00024 -0.00219 -0.12322 D3 -2.18596 0.00000 -0.00166 -0.00022 -0.00188 -2.18784 D4 -1.10863 -0.00000 -0.00152 -0.00013 -0.00165 -1.11028 D5 3.03026 0.00001 -0.00165 -0.00003 -0.00168 3.02858 D6 0.96534 0.00001 -0.00135 -0.00002 -0.00137 0.96397 D7 3.12607 0.00003 0.00040 0.00022 0.00063 3.12670 D8 -0.00580 0.00003 0.00073 0.00043 0.00115 -0.00466 D9 -3.10182 0.00000 -0.00038 -0.00006 -0.00044 -3.10226 D10 1.08406 0.00000 -0.00052 0.00001 -0.00051 1.08355 D11 -1.03396 0.00001 -0.00030 0.00001 -0.00030 -1.03426 D12 -0.97642 -0.00001 -0.00047 -0.00016 -0.00063 -0.97705 D13 -3.07372 -0.00001 -0.00062 -0.00009 -0.00070 -3.07442 D14 1.09145 -0.00000 -0.00040 -0.00009 -0.00049 1.09096 D15 1.12463 -0.00000 -0.00071 -0.00010 -0.00081 1.12382 D16 -0.97267 -0.00000 -0.00086 -0.00003 -0.00089 -0.97356 D17 -3.09069 0.00000 -0.00064 -0.00003 -0.00067 -3.09136 D18 0.13031 0.00000 0.00405 0.00019 0.00424 0.13455 D19 -2.01433 0.00001 0.00434 0.00025 0.00459 -2.00974 D20 2.17240 0.00000 0.00426 0.00015 0.00441 2.17680 Item Value Threshold Converged? Maximum Force 0.000052 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.003196 0.010000 YES RMS Displacement 0.001164 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5228 -DE/DX = 0.0 ! ! R2 R(1,4) 1.2147 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3464 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5358 -DE/DX = 0.0 ! ! R5 R(2,5) 1.41 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1005 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0936 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0943 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0952 -DE/DX = 0.0 ! ! R10 R(5,11) 0.9752 -DE/DX = 0.0 ! ! R11 R(6,12) 0.9762 -DE/DX = 0.0 ! ! A1 A(2,1,4) 123.2539 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.3346 -DE/DX = 0.0 ! ! A3 A(4,1,6) 123.4091 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.106 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.2055 -DE/DX = 0.0 ! ! A6 A(1,2,7) 107.2164 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.0726 -DE/DX = 0.0 ! ! A8 A(3,2,7) 108.8516 -DE/DX = 0.0 ! ! A9 A(5,2,7) 109.2952 -DE/DX = 0.0 ! ! A10 A(2,3,8) 108.7662 -DE/DX = 0.0 ! ! A11 A(2,3,9) 111.3278 -DE/DX = 0.0 ! ! A12 A(2,3,10) 110.3041 -DE/DX = 0.0 ! ! A13 A(8,3,9) 109.0388 -DE/DX = 0.0 ! ! A14 A(8,3,10) 108.1685 -DE/DX = 0.0 ! ! A15 A(9,3,10) 109.1695 -DE/DX = 0.0 ! ! A16 A(2,5,11) 106.1845 -DE/DX = 0.0 ! ! A17 A(1,6,12) 106.6875 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 115.9246 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -6.9345 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) -125.246 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) -63.5197 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 173.6211 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) 55.3097 -DE/DX = 0.0 ! ! D7 D(2,1,6,12) 179.1108 -DE/DX = 0.0 ! ! D8 D(4,1,6,12) -0.3325 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) -177.7214 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 62.1122 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -59.2414 -DE/DX = 0.0 ! ! D12 D(5,2,3,8) -55.9446 -DE/DX = 0.0 ! ! D13 D(5,2,3,9) -176.111 -DE/DX = 0.0 ! ! D14 D(5,2,3,10) 62.5353 -DE/DX = 0.0 ! ! D15 D(7,2,3,8) 64.4365 -DE/DX = 0.0 ! ! D16 D(7,2,3,9) -55.7299 -DE/DX = 0.0 ! ! D17 D(7,2,3,10) -177.0836 -DE/DX = 0.0 ! ! D18 D(1,2,5,11) 7.4663 -DE/DX = 0.0 ! ! D19 D(3,2,5,11) -115.4128 -DE/DX = 0.0 ! ! D20 D(7,2,5,11) 124.4692 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522777 0.000000 3 C 2.522274 1.535810 0.000000 4 O 1.214672 2.413051 3.446026 0.000000 5 O 2.391585 1.410029 2.429842 2.675113 0.000000 6 O 1.346406 2.399143 2.968023 2.255932 3.594916 7 H 2.126497 1.100504 2.159182 3.113240 2.055430 8 H 3.458920 2.152997 1.093620 4.337897 2.647953 9 H 2.804217 2.186020 1.094292 3.886343 3.376960 10 H 2.766371 2.173786 1.095150 3.400847 2.722050 11 H 2.244730 1.925004 3.012257 2.064660 0.975164 12 H 1.876332 3.227457 3.827432 2.296900 4.264830 6 7 8 9 10 6 O 0.000000 7 H 2.612887 0.000000 8 H 3.964356 2.501650 0.000000 9 H 2.719693 2.483847 1.781643 0.000000 10 H 3.328264 3.071740 1.772643 1.784337 0.000000 11 H 3.580134 2.690914 3.440739 3.910071 3.048478 12 H 0.976202 3.504230 4.864297 3.589794 4.010396 11 12 11 H 0.000000 12 H 4.052749 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 0.776079 -0.113775 -0.032845 2 6 0 -0.688233 0.071683 -0.407339 3 6 0 -1.337227 1.182413 0.431588 4 8 0 1.213579 -1.134418 0.459406 5 8 0 -1.368178 -1.152308 -0.240907 6 8 0 1.533707 0.969018 -0.290463 7 1 0 -0.718755 0.363325 -1.468057 8 1 0 -2.394405 1.255336 0.161288 9 1 0 -0.855707 2.148755 0.253274 10 1 0 -1.273268 0.940039 1.497664 11 1 0 -0.735338 -1.758889 0.186315 12 1 0 2.440896 0.751169 -0.003200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1113259 3.2565783 2.2435348 ********************************************************************** 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 -- -19.21676 -19.16158 -19.14167 -10.33548 -10.25636 Alpha occ. eigenvalues -- -10.18694 -1.12654 -1.04263 -1.01478 -0.77414 Alpha occ. eigenvalues -- -0.67751 -0.60393 -0.54056 -0.50729 -0.48469 Alpha occ. eigenvalues -- -0.45633 -0.42958 -0.40941 -0.39739 -0.37913 Alpha occ. eigenvalues -- -0.34520 -0.33764 -0.29729 -0.27061 Alpha virt. eigenvalues -- -0.00677 0.05876 0.10460 0.12960 0.13988 Alpha virt. eigenvalues -- 0.16680 0.17087 0.21532 0.22334 0.24392 Alpha virt. eigenvalues -- 0.30919 0.38295 0.50226 0.52567 0.55073 Alpha virt. eigenvalues -- 0.57341 0.59448 0.64191 0.65958 0.70003 Alpha virt. eigenvalues -- 0.73095 0.76004 0.77811 0.80744 0.84833 Alpha virt. eigenvalues -- 0.87324 0.88823 0.90737 0.91838 0.95168 Alpha virt. eigenvalues -- 0.95695 0.99534 1.01332 1.05961 1.06751 Alpha virt. eigenvalues -- 1.11409 1.22184 1.24087 1.33862 1.34227 Alpha virt. eigenvalues -- 1.39887 1.51454 1.52733 1.61913 1.65298 Alpha virt. eigenvalues -- 1.71871 1.72731 1.77641 1.79079 1.79700 Alpha virt. eigenvalues -- 1.82759 1.86903 1.93606 1.94749 2.02105 Alpha virt. eigenvalues -- 2.05216 2.10259 2.17159 2.20124 2.27903 Alpha virt. eigenvalues -- 2.33576 2.37360 2.46985 2.49115 2.50567 Alpha virt. eigenvalues -- 2.59493 2.65924 2.73057 2.77958 2.89440 Alpha virt. eigenvalues -- 2.98644 3.09541 3.74225 3.90853 4.07346 Alpha virt. eigenvalues -- 4.23932 4.29783 4.57199 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.549709 2 C 0.093944 3 C -0.451235 4 O -0.473872 5 O -0.633725 6 O -0.556913 7 H 0.158656 8 H 0.171625 9 H 0.158199 10 H 0.155515 11 H 0.410494 12 H 0.417605 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.549709 2 C 0.252600 3 C 0.034103 4 O -0.473872 5 O -0.223232 6 O -0.139308 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 560.8513 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5099 Y= 1.7920 Z= 0.0586 Tot= 2.3440 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H6O3\MILO\27-Sep-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_lactic_acid_3486\\0,1\C,0.7454809345 ,-0.2334898109,-0.0778663445\C,-0.7457946092,-0.0169006178,-0.29704095 93\C,-1.1418116689,1.4383205225,-0.0068418014\O,1.1927803964,-0.972430 6972,0.7761349408\O,-1.4691776425,-0.9114031638,0.5182891323\O,1.51741 27594,0.4837844342,-0.9159875965\H,-0.9551359416,-0.2382706654,-1.3545 289385\H,-2.2228775906,1.5412153669,-0.1361223691\H,-0.6337247446,2.13 16714963,-0.6840323636\H,-0.8951289519,1.7002459915,1.0275164419\H,-0. 8127749823,-1.3464054853,1.0934881618\H,2.4442701662,0.2843581475,-0.6 833181137\\Version=IA64L-G03RevC.02\State=1-A\HF=-343.6053341\RMSD=3.4 23e-09\RMSF=2.681e-05\Dipole=0.6373611,0.5383225,-0.3930236\PG=C01 [X( C3H6O3)]\\@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 5 minutes 2.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 04:58:12 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-10641.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 14569. 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 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------ L_lactic_acid_3486 ------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.7454809345,-0.2334898109,-0.0778663445 C,0,-0.7457946092,-0.0169006178,-0.2970409593 C,0,-1.1418116689,1.4383205225,-0.0068418014 O,0,1.1927803964,-0.9724306972,0.7761349408 O,0,-1.4691776425,-0.9114031638,0.5182891323 O,0,1.5174127594,0.4837844342,-0.9159875965 H,0,-0.9551359416,-0.2382706654,-1.3545289385 H,0,-2.2228775906,1.5412153669,-0.1361223691 H,0,-0.6337247446,2.1316714963,-0.6840323636 H,0,-0.8951289519,1.7002459915,1.0275164419 H,0,-0.8127749823,-1.3464054853,1.0934881618 H,0,2.4442701662,0.2843581475,-0.6833181137 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522777 0.000000 3 C 2.522274 1.535810 0.000000 4 O 1.214672 2.413051 3.446026 0.000000 5 O 2.391585 1.410029 2.429842 2.675113 0.000000 6 O 1.346406 2.399143 2.968023 2.255932 3.594916 7 H 2.126497 1.100504 2.159182 3.113240 2.055430 8 H 3.458920 2.152997 1.093620 4.337897 2.647953 9 H 2.804217 2.186020 1.094292 3.886343 3.376960 10 H 2.766371 2.173786 1.095150 3.400847 2.722050 11 H 2.244730 1.925004 3.012257 2.064660 0.975164 12 H 1.876332 3.227457 3.827432 2.296900 4.264830 6 7 8 9 10 6 O 0.000000 7 H 2.612887 0.000000 8 H 3.964356 2.501650 0.000000 9 H 2.719693 2.483847 1.781643 0.000000 10 H 3.328264 3.071740 1.772643 1.784337 0.000000 11 H 3.580134 2.690914 3.440739 3.910071 3.048478 12 H 0.976202 3.504230 4.864297 3.589794 4.010396 11 12 11 H 0.000000 12 H 4.052749 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 0.776079 -0.113775 -0.032845 2 6 0 -0.688233 0.071683 -0.407339 3 6 0 -1.337227 1.182413 0.431588 4 8 0 1.213579 -1.134418 0.459406 5 8 0 -1.368178 -1.152308 -0.240907 6 8 0 1.533707 0.969018 -0.290463 7 1 0 -0.718755 0.363325 -1.468057 8 1 0 -2.394405 1.255336 0.161288 9 1 0 -0.855707 2.148755 0.253274 10 1 0 -1.273268 0.940039 1.497664 11 1 0 -0.735338 -1.758889 0.186315 12 1 0 2.440896 0.751169 -0.003200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1113259 3.2565783 2.2435348 84 basis functions, 126 primitive gaussians, 84 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4487998486 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) = -341.371677390 A.U. after 11 cycles Convg = 0.8640D-08 -V/T = 2.0077 S**2 = 0.0000 NROrb= 84 NOA= 24 NOB= 24 NVA= 60 NVB= 60 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 44.2104 Anisotropy = 95.2203 XX= -9.7752 YX= -47.6915 ZX= -7.4729 XY= -64.2095 YY= 43.3162 ZY= 13.1555 XZ= -0.1343 YZ= 18.9868 ZZ= 99.0903 Eigenvalues: -45.3607 70.3014 107.6906 2 C Isotropic = 146.9777 Anisotropy = 42.7726 XX= 149.9913 YX= 23.8145 ZX= -10.1329 XY= 20.7971 YY= 155.8915 ZY= 4.8724 XZ= -8.8397 YZ= 8.0639 ZZ= 135.0503 Eigenvalues: 121.1036 144.3367 175.4928 3 C Isotropic = 185.0774 Anisotropy = 29.4966 XX= 182.0888 YX= -5.5603 ZX= -11.2674 XY= -0.3493 YY= 195.5634 ZY= 10.7703 XZ= -12.1292 YZ= 13.4333 ZZ= 177.5800 Eigenvalues: 165.7812 184.7092 204.7418 4 O Isotropic = -36.3861 Anisotropy = 558.6565 XX= -153.0127 YX= -45.1656 ZX= -91.3289 XY= -56.1959 YY= -203.0997 ZY= 192.4350 XZ= -75.0966 YZ= 190.3682 ZZ= 246.9542 Eigenvalues: -276.7672 -168.4426 336.0516 5 O Isotropic = 322.3622 Anisotropy = 75.0036 XX= 338.0371 YX= -29.5958 ZX= 30.6123 XY= -19.4738 YY= 338.3289 ZY= -14.1662 XZ= 17.9800 YZ= -16.3228 ZZ= 290.7204 Eigenvalues: 280.0291 314.6928 372.3646 6 O Isotropic = 171.1271 Anisotropy = 148.3919 XX= 124.7517 YX= 45.7574 ZX= -39.9075 XY= 164.3780 YY= 191.4181 ZY= 44.8312 XZ= -79.1553 YZ= 18.5424 ZZ= 197.2115 Eigenvalues: 22.3223 221.0039 270.0551 7 H Isotropic = 27.7317 Anisotropy = 7.8715 XX= 24.2371 YX= 1.2534 ZX= -1.8267 XY= 1.0675 YY= 26.4575 ZY= -1.7898 XZ= 0.5931 YZ= -1.3765 ZZ= 32.5004 Eigenvalues: 23.7409 26.4747 32.9793 8 H Isotropic = 30.2012 Anisotropy = 10.3238 XX= 36.0027 YX= -2.8289 ZX= 1.6804 XY= -3.1873 YY= 28.3512 ZY= 0.5435 XZ= 0.0173 YZ= 0.3449 ZZ= 26.2497 Eigenvalues: 25.8727 27.6472 37.0837 9 H Isotropic = 30.5103 Anisotropy = 9.6986 XX= 28.8968 YX= 1.3278 ZX= -0.9987 XY= 1.6166 YY= 36.7078 ZY= -0.4434 XZ= -1.2008 YZ= 0.8113 ZZ= 25.9264 Eigenvalues: 25.5258 29.0292 36.9761 10 H Isotropic = 30.6413 Anisotropy = 8.8330 XX= 27.9385 YX= -0.5800 ZX= -1.3664 XY= -1.6006 YY= 27.9546 ZY= 1.4148 XZ= -1.9875 YZ= 0.5670 ZZ= 36.0309 Eigenvalues: 26.8243 28.5697 36.5300 11 H Isotropic = 30.2259 Anisotropy = 18.3487 XX= 32.0324 YX= -5.1821 ZX= 5.0405 XY= -5.2281 YY= 35.0512 ZY= -6.2968 XZ= 5.5029 YZ= -6.0908 ZZ= 23.5942 Eigenvalues: 20.0742 28.1453 42.4584 12 H Isotropic = 26.4356 Anisotropy = 13.2099 XX= 34.6230 YX= 1.0531 ZX= 1.4638 XY= 4.1293 YY= 20.9411 ZY= 2.1883 XZ= 0.5108 YZ= 1.2665 ZZ= 23.7428 Eigenvalues: 19.8545 24.2101 35.2422 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 -- -19.18259 -19.13335 -19.09997 -10.32439 -10.24330 Alpha occ. eigenvalues -- -10.17388 -1.16825 -1.08081 -1.04529 -0.79839 Alpha occ. eigenvalues -- -0.69664 -0.61793 -0.55823 -0.51437 -0.49681 Alpha occ. eigenvalues -- -0.46771 -0.43418 -0.41699 -0.40348 -0.38293 Alpha occ. eigenvalues -- -0.33978 -0.33758 -0.30274 -0.26573 Alpha virt. eigenvalues -- 0.00639 0.10064 0.14081 0.16714 0.17537 Alpha virt. eigenvalues -- 0.19967 0.20571 0.25021 0.25342 0.27807 Alpha virt. eigenvalues -- 0.34639 0.45504 0.66462 0.71637 0.72860 Alpha virt. eigenvalues -- 0.76362 0.77195 0.81033 0.83487 0.91949 Alpha virt. eigenvalues -- 0.92424 0.97658 0.99273 1.03737 1.08359 Alpha virt. eigenvalues -- 1.08754 1.11983 1.33788 1.43504 1.52925 Alpha virt. eigenvalues -- 1.54271 1.57442 1.61779 1.63111 1.65659 Alpha virt. eigenvalues -- 1.67156 1.75941 1.87080 1.98021 2.02737 Alpha virt. eigenvalues -- 2.04586 2.05003 2.05952 2.13645 2.22293 Alpha virt. eigenvalues -- 2.26556 2.29217 2.35121 2.39669 2.45649 Alpha virt. eigenvalues -- 2.55586 2.64508 2.69983 2.71599 2.76236 Alpha virt. eigenvalues -- 2.83230 3.03160 3.14899 3.27815 3.46849 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.634721 2 C -0.016951 3 C -0.395386 4 O -0.500874 5 O -0.488703 6 O -0.468273 7 H 0.195722 8 H 0.176045 9 H 0.153742 10 H 0.156669 11 H 0.263084 12 H 0.290203 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.634721 2 C 0.178771 3 C 0.091070 4 O -0.500874 5 O -0.225619 6 O -0.178070 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 560.7923 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6953 Y= 1.6844 Z= 0.1561 Tot= 2.3949 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H6O3\MILO\27-Sep-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_lactic_acid_3486\\0,1 \C,0,0.7454809345,-0.2334898109,-0.0778663445\C,0,-0.7457946092,-0.016 9006178,-0.2970409593\C,0,-1.1418116689,1.4383205225,-0.0068418014\O,0 ,1.1927803964,-0.9724306972,0.7761349408\O,0,-1.4691776425,-0.91140316 38,0.5182891323\O,0,1.5174127594,0.4837844342,-0.9159875965\H,0,-0.955 1359416,-0.2382706654,-1.3545289385\H,0,-2.2228775906,1.5412153669,-0. 1361223691\H,0,-0.6337247446,2.1316714963,-0.6840323636\H,0,-0.8951289 519,1.7002459915,1.0275164419\H,0,-0.8127749823,-1.3464054853,1.093488 1618\H,0,2.4442701662,0.2843581475,-0.6833181137\\Version=IA64L-G03Rev C.02\State=1-A\HF=-341.3716774\RMSD=8.640e-09\Dipole=0.7129714,0.50742 7,-0.349287\PG=C01 [X(C3H6O3)]\\@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 10.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 04:58:23 2006.