Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567433/Gau-20739.inp" -scrdir="/scratch/webmo-5066/567433/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- 6. Acetic Anhydride ((CH3CO)2O) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 5 A7 6 D6 0 O 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.51588 B2 1.36534 B3 1.36541 B4 1.51482 B5 1.11299 B6 1.11385 B7 1.11399 B8 1.21189 B9 1.21223 B10 1.11419 B11 1.1136 B12 1.11464 A1 111.08417 A2 115.52168 A3 110.4336 A4 110.41799 A5 110.63329 A6 110.63556 A7 125.35953 A8 124.86289 A9 110.05901 A10 110.75345 A11 110.49971 D1 98.45217 D2 167.06028 D3 178.03576 D4 -61.74703 D5 58.82977 D6 -1.0737 D7 -177.64074 D8 -170.49657 D9 -50.78853 D10 69.88304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5159 estimate D2E/DX2 ! ! R2 R(1,11) 1.1142 estimate D2E/DX2 ! ! R3 R(1,12) 1.1136 estimate D2E/DX2 ! ! R4 R(1,13) 1.1146 estimate D2E/DX2 ! ! R5 R(2,3) 1.3653 estimate D2E/DX2 ! ! R6 R(2,10) 1.2122 estimate D2E/DX2 ! ! R7 R(3,4) 1.3654 estimate D2E/DX2 ! ! R8 R(4,5) 1.5148 estimate D2E/DX2 ! ! R9 R(4,9) 1.2119 estimate D2E/DX2 ! ! R10 R(5,6) 1.113 estimate D2E/DX2 ! ! R11 R(5,7) 1.1138 estimate D2E/DX2 ! ! R12 R(5,8) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,11) 110.059 estimate D2E/DX2 ! ! A2 A(2,1,12) 110.7535 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.4997 estimate D2E/DX2 ! ! A4 A(11,1,12) 108.2869 estimate D2E/DX2 ! ! A5 A(11,1,13) 108.346 estimate D2E/DX2 ! ! A6 A(12,1,13) 108.8272 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.0842 estimate D2E/DX2 ! ! A8 A(1,2,10) 124.8629 estimate D2E/DX2 ! ! A9 A(3,2,10) 124.0081 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.5217 estimate D2E/DX2 ! ! A11 A(3,4,5) 110.4336 estimate D2E/DX2 ! ! A12 A(3,4,9) 124.2005 estimate D2E/DX2 ! ! A13 A(5,4,9) 125.3595 estimate D2E/DX2 ! ! A14 A(4,5,6) 110.418 estimate D2E/DX2 ! ! A15 A(4,5,7) 110.6333 estimate D2E/DX2 ! ! A16 A(4,5,8) 110.6356 estimate D2E/DX2 ! ! A17 A(6,5,7) 108.5704 estimate D2E/DX2 ! ! A18 A(6,5,8) 107.7585 estimate D2E/DX2 ! ! A19 A(7,5,8) 108.7434 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -170.4966 estimate D2E/DX2 ! ! D2 D(11,1,2,10) 11.8627 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -50.7885 estimate D2E/DX2 ! ! D4 D(12,1,2,10) 131.5707 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 69.883 estimate D2E/DX2 ! ! D6 D(13,1,2,10) -107.7577 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 98.4522 estimate D2E/DX2 ! ! D8 D(10,2,3,4) -83.8831 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 167.0603 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -13.8178 estimate D2E/DX2 ! ! D11 D(3,4,5,6) 178.0358 estimate D2E/DX2 ! ! D12 D(3,4,5,7) -61.747 estimate D2E/DX2 ! ! D13 D(3,4,5,8) 58.8298 estimate D2E/DX2 ! ! D14 D(9,4,5,6) -1.0737 estimate D2E/DX2 ! ! D15 D(9,4,5,7) 119.1435 estimate D2E/DX2 ! ! D16 D(9,4,5,8) -120.2797 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 57 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.515881 3 8 0 1.273939 0.000000 2.007048 4 6 0 1.757694 1.218797 2.387665 5 6 0 3.028359 1.054552 3.195825 6 1 0 3.441734 2.049270 3.475845 7 1 0 2.829002 0.478126 4.127838 8 1 0 3.804382 0.518853 2.602703 9 8 0 1.242504 2.276829 2.098151 10 8 0 -0.993817 -0.040945 2.208808 11 1 0 -1.032237 0.172801 -0.382153 12 1 0 0.658322 0.806853 -0.394602 13 1 0 0.359091 -0.980362 -0.390351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515881 0.000000 3 O 2.377217 1.365345 0.000000 4 C 3.205604 2.309754 1.365413 0.000000 5 C 4.527288 3.620118 2.367121 1.514823 0.000000 6 H 5.303446 4.459428 3.325088 2.170210 1.112994 7 H 5.027017 3.879971 2.672934 2.173590 1.113848 8 H 4.638598 3.990453 2.650878 2.173728 1.113992 9 O 3.336166 2.658346 2.278868 1.211888 2.426547 10 O 2.422433 1.212228 2.277081 3.031460 4.283949 11 H 1.114187 2.167465 3.325145 4.068134 5.483416 12 H 1.113603 2.175855 2.607282 3.019822 4.309245 13 H 1.114643 2.173425 2.746922 3.809169 4.911876 6 7 8 9 10 6 H 0.000000 7 H 1.808046 0.000000 8 H 1.798907 1.810818 0.000000 9 O 2.605079 3.141964 3.147741 0.000000 10 O 5.064435 4.308835 4.846776 3.222647 0.000000 11 H 6.198524 5.944948 5.694031 3.969041 2.600046 12 H 4.926595 5.027164 4.354822 2.952273 3.197822 13 H 5.799037 5.351792 4.803754 4.193132 3.077091 11 12 13 11 H 0.000000 12 H 1.805593 0.000000 13 H 1.807109 1.812097 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941067 -1.002428 -0.325611 2 6 0 1.158752 0.282399 -0.138272 3 8 0 -0.082083 0.188283 -0.700086 4 6 0 -1.097884 -0.107037 0.163215 5 6 0 -2.439882 0.125987 -0.499679 6 1 0 -3.267508 -0.148427 0.192049 7 1 0 -2.556167 1.196393 -0.784928 8 1 0 -2.539887 -0.501248 -1.414858 9 8 0 -0.934996 -0.514166 1.292988 10 8 0 1.586327 1.282141 0.397631 11 1 0 2.875300 -0.972884 0.280811 12 1 0 1.340262 -1.881407 0.000794 13 1 0 2.221705 -1.136022 -1.396044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1599167 1.7592284 1.7272338 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.1516287275 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.87D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.713726797 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.69997 -19.64305 -19.63942 -10.70673 -10.70154 Alpha occ. eigenvalues -- -10.57100 -10.56529 -1.28150 -1.19154 -1.15669 Alpha occ. eigenvalues -- -0.88681 -0.84414 -0.75431 -0.62694 -0.59849 Alpha occ. eigenvalues -- -0.59560 -0.58431 -0.53086 -0.52203 -0.49990 Alpha occ. eigenvalues -- -0.48619 -0.48041 -0.45878 -0.44202 -0.40938 Alpha occ. eigenvalues -- -0.38470 -0.36745 Alpha virt. eigenvalues -- 0.01338 0.02567 0.06063 0.08272 0.12240 Alpha virt. eigenvalues -- 0.13217 0.13439 0.13943 0.17877 0.19491 Alpha virt. eigenvalues -- 0.20982 0.24407 0.25064 0.27953 0.29071 Alpha virt. eigenvalues -- 0.29436 0.31706 0.33667 0.34734 0.37714 Alpha virt. eigenvalues -- 0.41062 0.42390 0.43267 0.44500 0.45843 Alpha virt. eigenvalues -- 0.46053 0.46953 0.47730 0.48497 0.49082 Alpha virt. eigenvalues -- 0.50535 0.52507 0.55971 0.57987 0.58926 Alpha virt. eigenvalues -- 0.59361 0.62406 0.64496 0.68348 0.69569 Alpha virt. eigenvalues -- 0.71511 0.73671 0.76260 0.78562 0.78848 Alpha virt. eigenvalues -- 0.81292 0.83384 0.85107 0.86645 0.89256 Alpha virt. eigenvalues -- 0.90602 0.92675 0.95197 0.99851 1.00174 Alpha virt. eigenvalues -- 1.00920 1.03604 1.05105 1.05992 1.07859 Alpha virt. eigenvalues -- 1.08475 1.09784 1.12495 1.13833 1.16752 Alpha virt. eigenvalues -- 1.19593 1.22492 1.23400 1.25259 1.25567 Alpha virt. eigenvalues -- 1.29968 1.31920 1.32395 1.33043 1.33789 Alpha virt. eigenvalues -- 1.35415 1.38298 1.40497 1.42921 1.47881 Alpha virt. eigenvalues -- 1.50384 1.50909 1.52797 1.59875 1.61889 Alpha virt. eigenvalues -- 1.67001 1.69634 1.72200 1.76171 1.82685 Alpha virt. eigenvalues -- 1.91378 1.92534 1.95896 1.99317 2.05551 Alpha virt. eigenvalues -- 2.07011 2.09990 2.12935 2.15957 2.20420 Alpha virt. eigenvalues -- 2.24343 2.26679 2.28020 2.31799 2.35963 Alpha virt. eigenvalues -- 2.37828 2.38756 2.44473 2.45543 2.52068 Alpha virt. eigenvalues -- 2.52819 2.55003 2.57354 2.58475 2.59628 Alpha virt. eigenvalues -- 2.63277 2.65400 2.72388 2.74606 2.76268 Alpha virt. eigenvalues -- 2.77418 2.78476 2.79372 2.83010 2.87827 Alpha virt. eigenvalues -- 2.88207 2.89561 2.92529 2.93716 2.94777 Alpha virt. eigenvalues -- 2.97410 2.97964 2.99665 3.00090 3.03454 Alpha virt. eigenvalues -- 3.05358 3.06280 3.08217 3.08667 3.09556 Alpha virt. eigenvalues -- 3.12127 3.19709 3.22853 3.25204 3.25770 Alpha virt. eigenvalues -- 3.26498 3.26647 3.27584 3.28913 3.31721 Alpha virt. eigenvalues -- 3.34650 3.36202 3.36628 3.37322 3.39309 Alpha virt. eigenvalues -- 3.40571 3.41397 3.45400 3.47003 3.49907 Alpha virt. eigenvalues -- 3.52026 3.53645 3.55385 3.60741 3.67439 Alpha virt. eigenvalues -- 3.69613 3.72234 3.73762 3.77193 3.78923 Alpha virt. eigenvalues -- 3.79292 3.81128 3.84749 3.85064 3.88196 Alpha virt. eigenvalues -- 3.89911 3.91468 3.96471 3.97394 3.98298 Alpha virt. eigenvalues -- 3.99077 3.99766 4.00969 4.04703 4.08556 Alpha virt. eigenvalues -- 4.12951 4.14599 4.18161 4.18504 4.21253 Alpha virt. eigenvalues -- 4.23586 4.24532 4.29778 4.31847 4.36082 Alpha virt. eigenvalues -- 4.40672 4.42263 4.51328 4.67520 4.68735 Alpha virt. eigenvalues -- 4.70179 4.72293 4.75046 4.79698 4.87696 Alpha virt. eigenvalues -- 4.95435 4.96738 4.98245 4.98441 5.00730 Alpha virt. eigenvalues -- 5.02222 5.04471 5.06436 5.12919 5.13981 Alpha virt. eigenvalues -- 5.14543 5.14622 5.15768 5.17477 5.18722 Alpha virt. eigenvalues -- 5.19571 5.21372 5.24564 5.31455 5.35014 Alpha virt. eigenvalues -- 5.43433 5.46816 5.55858 5.57290 5.62381 Alpha virt. eigenvalues -- 5.67275 5.69655 5.70231 5.71756 5.76503 Alpha virt. eigenvalues -- 5.90531 6.05509 6.09357 6.12972 6.19318 Alpha virt. eigenvalues -- 6.20317 6.23328 6.25664 6.34207 6.38008 Alpha virt. eigenvalues -- 6.39592 6.42176 6.59898 6.64480 6.72630 Alpha virt. eigenvalues -- 6.77999 6.82167 6.83530 6.95429 6.99607 Alpha virt. eigenvalues -- 7.02775 7.06660 7.10248 7.16486 7.33065 Alpha virt. eigenvalues -- 9.11810 9.25327 11.53532 12.80359 12.92099 Alpha virt. eigenvalues -- 13.01371 13.05294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043211 0.334397 -0.077752 -0.003117 -0.000986 0.000104 2 C 0.334397 4.383660 0.287793 -0.029837 0.000573 0.000108 3 O -0.077752 0.287793 7.892292 0.338661 -0.070705 0.004269 4 C -0.003117 -0.029837 0.338661 4.386351 0.343303 -0.042354 5 C -0.000986 0.000573 -0.070705 0.343303 4.972185 0.396127 6 H 0.000104 0.000108 0.004269 -0.042354 0.396127 0.553015 7 H 0.000136 0.000521 0.002986 -0.025267 0.379665 -0.022989 8 H 0.000085 -0.000196 0.002250 -0.026563 0.380059 -0.026743 9 O -0.004971 0.004925 -0.086235 0.728369 -0.070513 0.005090 10 O -0.091143 0.754579 -0.076866 -0.000304 -0.000716 0.000030 11 H 0.391759 -0.033791 0.004998 -0.000050 0.000026 -0.000004 12 H 0.376513 -0.021282 -0.004340 0.005060 0.000787 -0.000017 13 H 0.371986 -0.021948 0.001564 -0.000097 0.000075 -0.000004 7 8 9 10 11 12 1 C 0.000136 0.000085 -0.004971 -0.091143 0.391759 0.376513 2 C 0.000521 -0.000196 0.004925 0.754579 -0.033791 -0.021282 3 O 0.002986 0.002250 -0.086235 -0.076866 0.004998 -0.004340 4 C -0.025267 -0.026563 0.728369 -0.000304 -0.000050 0.005060 5 C 0.379665 0.380059 -0.070513 -0.000716 0.000026 0.000787 6 H -0.022989 -0.026743 0.005090 0.000030 -0.000004 -0.000017 7 H 0.556459 -0.029840 0.001104 0.000196 -0.000004 -0.000005 8 H -0.029840 0.571312 0.001108 0.000028 0.000004 -0.000114 9 O 0.001104 0.001108 7.727112 -0.001548 0.000007 0.004244 10 O 0.000196 0.000028 -0.001548 7.680274 0.004568 0.001377 11 H -0.000004 0.000004 0.000007 0.004568 0.549497 -0.027016 12 H -0.000005 -0.000114 0.004244 0.001377 -0.027016 0.553839 13 H -0.000011 -0.000029 0.000491 0.000671 -0.023778 -0.028512 13 1 C 0.371986 2 C -0.021948 3 O 0.001564 4 C -0.000097 5 C 0.000075 6 H -0.000004 7 H -0.000011 8 H -0.000029 9 O 0.000491 10 O 0.000671 11 H -0.023778 12 H -0.028512 13 H 0.568892 Mulliken charges: 1 1 C -0.340222 2 C 0.340498 3 O -0.218916 4 C 0.325845 5 C -0.329879 6 H 0.133367 7 H 0.137047 8 H 0.128639 9 O -0.309183 10 O -0.271147 11 H 0.133783 12 H 0.139467 13 H 0.130701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063730 2 C 0.340498 3 O -0.218916 4 C 0.325845 5 C 0.069174 9 O -0.309183 10 O -0.271147 Electronic spatial extent (au): = 786.0443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2141 Y= -1.7441 Z= -2.7731 Tot= 3.4937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0721 YY= -42.4646 ZZ= -44.0185 XY= -5.4592 XZ= 0.7636 YZ= 0.6569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4463 YY= -1.9462 ZZ= -3.5001 XY= -5.4592 XZ= 0.7636 YZ= 0.6569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.7781 YYY= -1.4218 ZZZ= -3.1863 XYY= -3.7710 XXY= -5.8123 XXZ= -6.1906 XZZ= 3.9481 YZZ= 1.6610 YYZ= -1.7220 XYZ= -2.7371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -648.4196 YYYY= -170.5883 ZZZZ= -150.2208 XXXY= -9.7244 XXXZ= -1.1392 YYYX= -1.9211 YYYZ= -3.9246 ZZZX= 1.2150 ZZZY= 4.2308 XXYY= -146.9316 XXZZ= -136.4779 YYZZ= -53.0459 XXYZ= -1.6972 YYXZ= -0.2521 ZZXY= 0.1798 N-N= 3.031516287275D+02 E-N=-1.500050717329D+03 KE= 3.792862157245D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009669314 0.002358138 -0.011539004 2 6 -0.055369373 -0.001988658 -0.013911506 3 8 0.007751492 0.005969185 0.017795395 4 6 0.006978728 0.027667616 0.004921722 5 6 0.012013554 0.004468766 0.005282969 6 1 -0.009688627 -0.013751483 -0.005755429 7 1 0.001210572 0.005841874 -0.015151947 8 1 -0.013168799 0.004286033 0.007853154 9 8 0.008644062 -0.033950891 0.005187389 10 8 0.044817622 0.001515857 -0.018133006 11 1 0.015404346 -0.003901420 0.008174315 12 1 -0.006592525 -0.011994666 0.007946226 13 1 -0.002331740 0.013479649 0.007329720 ------------------------------------------------------------------- Cartesian Forces: Max 0.055369373 RMS 0.016154620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047160399 RMS 0.011814851 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00556 0.00570 0.00954 0.00957 0.02149 Eigenvalues --- 0.02150 0.07176 0.07177 0.07245 0.07278 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24986 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.30767 0.30871 0.32113 0.32161 Eigenvalues --- 0.32181 0.32196 0.32222 0.32285 0.51868 Eigenvalues --- 0.51882 0.98911 0.99070 RFO step: Lambda=-1.37833312D-02 EMin= 5.55878867D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03702626 RMS(Int)= 0.00084786 Iteration 2 RMS(Cart)= 0.00125471 RMS(Int)= 0.00019776 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00019776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86460 -0.01190 0.00000 -0.03703 -0.03703 2.82757 R2 2.10551 -0.01768 0.00000 -0.05272 -0.05272 2.05279 R3 2.10440 -0.01540 0.00000 -0.04583 -0.04583 2.05857 R4 2.10637 -0.01517 0.00000 -0.04531 -0.04531 2.06106 R5 2.58013 0.02006 0.00000 0.03767 0.03767 2.61779 R6 2.29078 -0.04716 0.00000 -0.04702 -0.04702 2.24375 R7 2.58026 -0.00209 0.00000 -0.00392 -0.00392 2.57634 R8 2.86260 -0.01232 0.00000 -0.03819 -0.03819 2.82441 R9 2.29014 -0.03456 0.00000 -0.03440 -0.03440 2.25573 R10 2.10325 -0.01734 0.00000 -0.05150 -0.05150 2.05175 R11 2.10487 -0.01592 0.00000 -0.04740 -0.04740 2.05746 R12 2.10514 -0.01542 0.00000 -0.04594 -0.04594 2.05920 A1 1.92089 -0.00130 0.00000 -0.00196 -0.00196 1.91893 A2 1.93301 -0.00317 0.00000 -0.01990 -0.02014 1.91287 A3 1.92858 -0.00270 0.00000 -0.01947 -0.01973 1.90886 A4 1.88996 0.00391 0.00000 0.03001 0.03003 1.91999 A5 1.89099 0.00272 0.00000 0.01884 0.01882 1.90981 A6 1.89939 0.00083 0.00000 -0.00574 -0.00626 1.89314 A7 1.93878 0.01201 0.00000 0.04522 0.04513 1.98391 A8 2.17927 0.00631 0.00000 0.02366 0.02354 2.20281 A9 2.16435 -0.01834 0.00000 -0.06987 -0.06994 2.09441 A10 2.01623 0.00552 0.00000 0.02092 0.02092 2.03715 A11 1.92743 0.00474 0.00000 0.01791 0.01788 1.94531 A12 2.16771 -0.01119 0.00000 -0.04251 -0.04254 2.12517 A13 2.18794 0.00645 0.00000 0.02439 0.02435 2.21229 A14 1.92716 -0.00384 0.00000 -0.01688 -0.01693 1.91022 A15 1.93092 -0.00257 0.00000 -0.01855 -0.01879 1.91213 A16 1.93095 -0.00185 0.00000 -0.01217 -0.01235 1.91860 A17 1.89491 0.00394 0.00000 0.02551 0.02541 1.92032 A18 1.88074 0.00449 0.00000 0.03315 0.03314 1.91388 A19 1.89793 0.00017 0.00000 -0.00897 -0.00933 1.88860 D1 -2.97573 -0.00121 0.00000 -0.04028 -0.04044 -3.01617 D2 0.20704 -0.00042 0.00000 -0.01255 -0.01237 0.19467 D3 -0.88643 0.00080 0.00000 -0.01686 -0.01725 -0.90368 D4 2.29634 0.00159 0.00000 0.01087 0.01082 2.30716 D5 1.21969 -0.00205 0.00000 -0.05009 -0.05006 1.16963 D6 -1.88073 -0.00125 0.00000 -0.02236 -0.02199 -1.90272 D7 1.71831 0.00010 0.00000 0.01372 0.01317 1.73148 D8 -1.46404 -0.00001 0.00000 -0.01113 -0.01058 -1.47462 D9 2.91575 0.00222 0.00000 0.06730 0.06706 2.98281 D10 -0.24117 0.00202 0.00000 0.05304 0.05329 -0.18788 D11 3.10731 0.00012 0.00000 -0.00747 -0.00758 3.09973 D12 -1.07769 0.00086 0.00000 0.00136 0.00118 -1.07651 D13 1.02677 -0.00184 0.00000 -0.03017 -0.03010 0.99667 D14 -0.01874 0.00051 0.00000 0.00771 0.00775 -0.01099 D15 2.07945 0.00126 0.00000 0.01655 0.01652 2.09596 D16 -2.09928 -0.00144 0.00000 -0.01499 -0.01477 -2.11404 Item Value Threshold Converged? Maximum Force 0.047160 0.000450 NO RMS Force 0.011815 0.000300 NO Maximum Displacement 0.082554 0.001800 NO RMS Displacement 0.036815 0.001200 NO Predicted change in Energy=-7.242286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010898 -0.002173 -0.017381 2 6 0 -0.005187 0.028296 1.478583 3 8 0 1.265519 0.020175 2.030156 4 6 0 1.768627 1.223088 2.428373 5 6 0 3.038862 1.056648 3.198218 6 1 0 3.432392 2.033592 3.461931 7 1 0 2.845617 0.476890 4.099297 8 1 0 3.769867 0.517229 2.596501 9 8 0 1.236722 2.252581 2.141837 10 8 0 -0.959100 -0.009037 2.184587 11 1 0 -1.023343 0.133508 -0.386940 12 1 0 0.634879 0.786608 -0.401406 13 1 0 0.375016 -0.962633 -0.361097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496285 0.000000 3 O 2.412912 1.385277 0.000000 4 C 3.263385 2.340095 1.363339 0.000000 5 C 4.556557 3.644295 2.362920 1.494611 0.000000 6 H 5.301527 4.446552 3.286208 2.119734 1.085739 7 H 5.033509 3.898264 2.643226 2.123372 1.088764 8 H 4.625618 3.967345 2.615257 2.128724 1.089681 9 O 3.361947 2.632430 2.235383 1.193683 2.407053 10 O 2.397456 1.187344 2.230164 3.003008 4.259910 11 H 1.086291 2.127884 3.330779 4.111966 5.496095 12 H 1.089348 2.125813 2.626333 3.079537 4.336975 13 H 1.090667 2.123892 2.734410 3.807975 4.882858 6 7 8 9 10 6 H 0.000000 7 H 1.781533 0.000000 8 H 1.778262 1.764727 0.000000 9 O 2.571297 3.094070 3.104028 0.000000 10 O 5.008906 4.286969 4.775956 3.152519 0.000000 11 H 6.186897 5.934061 5.658889 3.999134 2.576276 12 H 4.930154 5.023905 4.346052 2.996561 3.140252 13 H 5.739378 5.298227 4.739451 4.164711 3.028154 11 12 13 11 H 0.000000 12 H 1.782259 0.000000 13 H 1.776964 1.768897 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981390 -1.023217 -0.163878 2 6 0 1.174811 0.237060 -0.163818 3 8 0 -0.091706 0.086799 -0.704510 4 6 0 -1.120219 -0.067443 0.177003 5 6 0 -2.445129 0.000193 -0.511402 6 1 0 -3.237264 -0.168376 0.211741 7 1 0 -2.565438 0.977917 -0.975070 8 1 0 -2.496112 -0.756372 -1.293972 9 8 0 -0.928099 -0.262185 1.338917 10 8 0 1.548685 1.309133 0.183548 11 1 0 2.907246 -0.870674 0.383433 12 1 0 1.405177 -1.825863 0.294833 13 1 0 2.210237 -1.306172 -1.192041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3543155 1.7581410 1.7367024 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5517482348 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.55D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996407 0.084557 0.000311 -0.004821 Ang= 9.72 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.721091871 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497503 0.001773465 -0.000441960 2 6 -0.016089120 -0.001216308 -0.003613956 3 8 0.010725078 -0.002644264 0.004938816 4 6 -0.000097479 0.000992811 -0.003695125 5 6 0.002228447 0.001141126 0.000926265 6 1 -0.001232443 -0.000193279 -0.000302418 7 1 -0.000064301 -0.000727510 -0.000514129 8 1 -0.001172161 -0.000897669 0.000339911 9 8 -0.000484096 0.001453923 0.001095864 10 8 0.003347229 0.000867077 -0.001424780 11 1 0.000397689 -0.000623012 0.001740622 12 1 0.000604195 -0.000435570 0.000242729 13 1 0.001339458 0.000509208 0.000708162 ------------------------------------------------------------------- Cartesian Forces: Max 0.016089120 RMS 0.003486953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010219456 RMS 0.001966866 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.37D-03 DEPred=-7.24D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7942D-01 Trust test= 1.02D+00 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00555 0.00570 0.00930 0.00941 0.02138 Eigenvalues --- 0.02179 0.07299 0.07349 0.07389 0.07441 Eigenvalues --- 0.15656 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16042 0.24381 0.24991 0.25000 0.25000 Eigenvalues --- 0.26750 0.30379 0.30976 0.32094 0.32134 Eigenvalues --- 0.32180 0.32210 0.32264 0.33072 0.49969 Eigenvalues --- 0.51903 0.97239 1.00142 RFO step: Lambda=-9.31884529D-04 EMin= 5.54658575D-03 Quartic linear search produced a step of 0.04739. Iteration 1 RMS(Cart)= 0.03529456 RMS(Int)= 0.00079655 Iteration 2 RMS(Cart)= 0.00102380 RMS(Int)= 0.00027979 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00027979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82757 -0.00228 -0.00175 -0.00819 -0.00995 2.81762 R2 2.05279 -0.00104 -0.00250 -0.00402 -0.00651 2.04628 R3 2.05857 -0.00004 -0.00217 -0.00069 -0.00286 2.05571 R4 2.06106 -0.00020 -0.00215 -0.00122 -0.00337 2.05769 R5 2.61779 0.01022 0.00178 0.02111 0.02290 2.64069 R6 2.24375 -0.00356 -0.00223 -0.00449 -0.00672 2.23704 R7 2.57634 0.00059 -0.00019 0.00113 0.00095 2.57728 R8 2.82441 0.00012 -0.00181 -0.00006 -0.00187 2.82253 R9 2.25573 0.00120 -0.00163 0.00074 -0.00089 2.25484 R10 2.05175 -0.00070 -0.00244 -0.00291 -0.00535 2.04640 R11 2.05746 -0.00002 -0.00225 -0.00065 -0.00289 2.05457 R12 2.05920 -0.00052 -0.00218 -0.00226 -0.00444 2.05476 A1 1.91893 -0.00163 -0.00009 -0.00879 -0.00889 1.91004 A2 1.91287 0.00007 -0.00095 0.00006 -0.00093 1.91195 A3 1.90886 -0.00087 -0.00093 -0.00737 -0.00835 1.90050 A4 1.91999 0.00133 0.00142 0.01193 0.01336 1.93335 A5 1.90981 0.00137 0.00089 0.00959 0.01045 1.92026 A6 1.89314 -0.00026 -0.00030 -0.00544 -0.00580 1.88734 A7 1.98391 -0.00409 0.00214 -0.01558 -0.01380 1.97011 A8 2.20281 0.00307 0.00112 0.01399 0.01475 2.21756 A9 2.09441 0.00105 -0.00331 0.00462 0.00095 2.09536 A10 2.03715 -0.00154 0.00099 -0.00618 -0.00519 2.03196 A11 1.94531 -0.00209 0.00085 -0.00779 -0.00797 1.93734 A12 2.12517 0.00209 -0.00202 0.00900 0.00595 2.13113 A13 2.21229 0.00003 0.00115 0.00107 0.00120 2.21349 A14 1.91022 -0.00093 -0.00080 -0.00393 -0.00474 1.90549 A15 1.91213 -0.00027 -0.00089 -0.00357 -0.00450 1.90762 A16 1.91860 -0.00065 -0.00059 -0.00486 -0.00548 1.91312 A17 1.92032 0.00080 0.00120 0.00650 0.00769 1.92801 A18 1.91388 0.00138 0.00157 0.01254 0.01411 1.92800 A19 1.88860 -0.00033 -0.00044 -0.00668 -0.00719 1.88140 D1 -3.01617 -0.00036 -0.00192 -0.03741 -0.03926 -3.05543 D2 0.19467 -0.00080 -0.00059 -0.08858 -0.08920 0.10547 D3 -0.90368 0.00030 -0.00082 -0.02817 -0.02896 -0.93264 D4 2.30716 -0.00014 0.00051 -0.07934 -0.07890 2.22826 D5 1.16963 -0.00049 -0.00237 -0.03918 -0.04148 1.12815 D6 -1.90272 -0.00093 -0.00104 -0.09034 -0.09142 -1.99414 D7 1.73148 -0.00117 0.00062 -0.06665 -0.06586 1.66562 D8 -1.47462 -0.00065 -0.00050 -0.01850 -0.01916 -1.49377 D9 2.98281 0.00000 0.00318 -0.02562 -0.02253 2.96028 D10 -0.18788 0.00073 0.00253 0.05394 0.05655 -0.13133 D11 3.09973 0.00054 -0.00036 0.04191 0.04150 3.14123 D12 -1.07651 0.00079 0.00006 0.04523 0.04522 -1.03129 D13 0.99667 -0.00017 -0.00143 0.03194 0.03050 1.02717 D14 -0.01099 -0.00027 0.00037 -0.04267 -0.04227 -0.05326 D15 2.09596 -0.00003 0.00078 -0.03935 -0.03855 2.05741 D16 -2.11404 -0.00099 -0.00070 -0.05264 -0.05327 -2.16731 Item Value Threshold Converged? Maximum Force 0.010219 0.000450 NO RMS Force 0.001967 0.000300 NO Maximum Displacement 0.107553 0.001800 NO RMS Displacement 0.035600 0.001200 NO Predicted change in Energy=-5.110178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005399 0.010078 -0.003714 2 6 0 -0.018082 0.012084 1.487252 3 8 0 1.264674 0.003249 2.041478 4 6 0 1.784969 1.215733 2.386782 5 6 0 3.035633 1.053280 3.186998 6 1 0 3.422865 2.031311 3.444280 7 1 0 2.815413 0.483022 4.086100 8 1 0 3.768148 0.494113 2.609898 9 8 0 1.242058 2.241228 2.108644 10 8 0 -0.968757 0.001823 2.192564 11 1 0 -1.018957 0.105027 -0.372817 12 1 0 0.614476 0.828416 -0.363516 13 1 0 0.431930 -0.924588 -0.351290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491021 0.000000 3 O 2.407477 1.397393 0.000000 4 C 3.220791 2.347109 1.363840 0.000000 5 C 4.529547 3.646698 2.356072 1.493619 0.000000 6 H 5.265647 4.443799 3.276991 2.113332 1.082906 7 H 4.990715 3.873563 2.610642 2.118104 1.087233 8 H 4.615725 3.978470 2.613701 2.122149 1.087332 9 O 3.316058 2.634989 2.239101 1.193211 2.406445 10 O 2.398284 1.183788 2.238536 3.015677 4.257887 11 H 1.082844 2.114296 3.324778 4.087916 5.478245 12 H 1.087833 2.119403 2.624434 3.014002 4.303339 13 H 1.088883 2.111895 2.698089 3.729441 4.817750 6 7 8 9 10 6 H 0.000000 7 H 1.782731 0.000000 8 H 1.782804 1.756986 0.000000 9 O 2.565912 3.078484 3.112041 0.000000 10 O 4.997194 4.258753 4.780668 3.147965 0.000000 11 H 6.165272 5.892980 5.653703 3.979095 2.567948 12 H 4.881938 4.976194 4.347252 2.915729 3.118242 13 H 5.664749 5.229990 4.680994 4.090230 3.048173 11 12 13 11 H 0.000000 12 H 1.786471 0.000000 13 H 1.779226 1.762526 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950463 -1.014425 -0.256125 2 6 0 1.183696 0.260222 -0.153716 3 8 0 -0.097711 0.169076 -0.703621 4 6 0 -1.112090 -0.110213 0.164187 5 6 0 -2.442029 0.065836 -0.492448 6 1 0 -3.223998 -0.163234 0.220811 7 1 0 -2.536370 1.090314 -0.844043 8 1 0 -2.511935 -0.589969 -1.356926 9 8 0 -0.909982 -0.398555 1.304259 10 8 0 1.558540 1.282915 0.309906 11 1 0 2.895899 -0.908761 0.261115 12 1 0 1.365686 -1.826251 0.170905 13 1 0 2.123707 -1.238116 -1.307607 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3318703 1.7744427 1.7464756 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.9227919835 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.48D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998757 -0.049706 -0.002238 0.002851 Ang= -5.71 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.721365446 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198219 -0.002046764 0.000198000 2 6 -0.005527082 0.006241929 -0.002310903 3 8 0.006320551 -0.002861760 0.001402904 4 6 -0.006138050 -0.002320698 0.006279923 5 6 0.002330751 0.000694076 -0.002634632 6 1 0.000651661 0.000898567 0.000272334 7 1 -0.000769627 -0.000549515 0.000401654 8 1 0.001055218 -0.000781229 -0.000127178 9 8 0.000990014 0.002314657 -0.003156768 10 8 0.000577326 -0.001983712 0.000718353 11 1 -0.001116982 -0.000052119 -0.000657849 12 1 0.000426939 0.000963275 0.000352856 13 1 0.001001061 -0.000516707 -0.000738694 ------------------------------------------------------------------- Cartesian Forces: Max 0.006320551 RMS 0.002554541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005063694 RMS 0.001353872 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.74D-04 DEPred=-5.11D-04 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 8.4853D-01 6.5755D-01 Trust test= 5.35D-01 RLast= 2.19D-01 DXMaxT set to 6.58D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.00570 0.00917 0.01727 0.02178 Eigenvalues --- 0.03106 0.06972 0.07418 0.07464 0.07559 Eigenvalues --- 0.14645 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16928 0.21603 0.24985 0.25000 0.25122 Eigenvalues --- 0.26641 0.30435 0.31128 0.32113 0.32164 Eigenvalues --- 0.32209 0.32235 0.32266 0.34123 0.43348 Eigenvalues --- 0.51907 0.96561 1.01384 RFO step: Lambda=-1.47444697D-03 EMin= 3.76482795D-03 Quartic linear search produced a step of -0.30118. Iteration 1 RMS(Cart)= 0.09687075 RMS(Int)= 0.00511228 Iteration 2 RMS(Cart)= 0.00606757 RMS(Int)= 0.00040723 Iteration 3 RMS(Cart)= 0.00002487 RMS(Int)= 0.00040686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81762 0.00085 0.00300 -0.01911 -0.01611 2.80151 R2 2.04628 0.00127 0.00196 -0.01370 -0.01174 2.03454 R3 2.05571 0.00085 0.00086 -0.00749 -0.00662 2.04908 R4 2.05769 0.00108 0.00102 -0.00785 -0.00684 2.05085 R5 2.64069 0.00506 -0.00690 0.05039 0.04349 2.68418 R6 2.23704 -0.00002 0.00202 -0.01618 -0.01416 2.22288 R7 2.57728 -0.00023 -0.00028 0.00102 0.00073 2.57801 R8 2.82253 0.00159 0.00056 -0.00338 -0.00282 2.81972 R9 2.25484 0.00227 0.00027 -0.00318 -0.00291 2.25193 R10 2.04640 0.00111 0.00161 -0.01188 -0.01026 2.03613 R11 2.05457 0.00078 0.00087 -0.00783 -0.00696 2.04761 R12 2.05476 0.00118 0.00134 -0.00960 -0.00826 2.04650 A1 1.91004 0.00053 0.00268 -0.01322 -0.01056 1.89948 A2 1.91195 -0.00132 0.00028 -0.00991 -0.00972 1.90223 A3 1.90050 0.00077 0.00252 -0.01286 -0.01043 1.89008 A4 1.93335 0.00017 -0.00402 0.02587 0.02184 1.95518 A5 1.92026 -0.00011 -0.00315 0.02151 0.01834 1.93860 A6 1.88734 -0.00005 0.00175 -0.01201 -0.01043 1.87692 A7 1.97011 -0.00109 0.00416 -0.02438 -0.02059 1.94952 A8 2.21756 0.00156 -0.00444 0.03104 0.02620 2.24376 A9 2.09536 -0.00050 -0.00028 -0.00737 -0.00800 2.08736 A10 2.03196 -0.00148 0.00156 -0.01116 -0.00959 2.02237 A11 1.93734 -0.00016 0.00240 -0.01118 -0.01023 1.92711 A12 2.13113 0.00056 -0.00179 0.00988 0.00663 2.13776 A13 2.21349 -0.00024 -0.00036 0.00522 0.00341 2.21690 A14 1.90549 0.00048 0.00143 -0.00760 -0.00619 1.89930 A15 1.90762 -0.00127 0.00136 -0.01554 -0.01427 1.89335 A16 1.91312 0.00090 0.00165 -0.00682 -0.00525 1.90787 A17 1.92801 0.00027 -0.00232 0.01638 0.01403 1.94204 A18 1.92800 -0.00032 -0.00425 0.02769 0.02344 1.95144 A19 1.88140 -0.00008 0.00217 -0.01464 -0.01264 1.86877 D1 -3.05543 -0.00096 0.01182 -0.14325 -0.13159 3.09617 D2 0.10547 0.00090 0.02687 -0.09985 -0.07282 0.03266 D3 -0.93264 -0.00124 0.00872 -0.12594 -0.11745 -1.05009 D4 2.22826 0.00061 0.02376 -0.08255 -0.05868 2.16958 D5 1.12815 -0.00161 0.01249 -0.15369 -0.14131 0.98684 D6 -1.99414 0.00024 0.02754 -0.11030 -0.08253 -2.07667 D7 1.66562 -0.00024 0.01984 -0.08144 -0.06219 1.60343 D8 -1.49377 -0.00192 0.00577 -0.12096 -0.11460 -1.60837 D9 2.96028 0.00201 0.00679 0.08560 0.09246 3.05274 D10 -0.13133 -0.00120 -0.01703 0.00594 -0.01116 -0.14249 D11 3.14123 -0.00160 -0.01250 -0.04855 -0.06102 3.08021 D12 -1.03129 -0.00175 -0.01362 -0.04272 -0.05635 -1.08764 D13 1.02717 -0.00206 -0.00919 -0.07362 -0.08269 0.94448 D14 -0.05326 0.00182 0.01273 0.03588 0.04855 -0.00471 D15 2.05741 0.00167 0.01161 0.04171 0.05322 2.11063 D16 -2.16731 0.00136 0.01604 0.01081 0.02687 -2.14044 Item Value Threshold Converged? Maximum Force 0.005064 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.317261 0.001800 NO RMS Displacement 0.098289 0.001200 NO Predicted change in Energy=-9.169054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024014 0.040207 0.019904 2 6 0 -0.070855 0.022776 1.499259 3 8 0 1.212441 -0.004187 2.107522 4 6 0 1.751505 1.210896 2.414278 5 6 0 3.035677 1.038716 3.154349 6 1 0 3.469189 2.009575 3.328862 7 1 0 2.828762 0.527233 4.086901 8 1 0 3.696472 0.400142 2.581308 9 8 0 1.257149 2.237144 2.064271 10 8 0 -1.033901 -0.043136 2.171472 11 1 0 -0.970185 0.014063 -0.392430 12 1 0 0.568888 0.925578 -0.288312 13 1 0 0.599818 -0.824235 -0.294725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482496 0.000000 3 O 2.402599 1.420409 0.000000 4 C 3.176124 2.360060 1.364227 0.000000 5 C 4.460032 3.663605 2.346845 1.492129 0.000000 6 H 5.166899 4.452722 3.261873 2.103519 1.077476 7 H 4.964300 3.918948 2.610142 2.103698 1.083550 8 H 4.491914 3.937765 2.560930 2.113793 1.082961 9 O 3.244471 2.643153 2.242194 1.191670 2.405756 10 O 2.399037 1.176296 2.247590 3.064316 4.324109 11 H 1.076631 2.094602 3.318727 4.088718 5.447613 12 H 1.084327 2.102316 2.649272 2.963778 4.236716 13 H 1.085266 2.094185 2.611241 3.578664 4.615204 6 7 8 9 10 6 H 0.000000 7 H 1.783846 0.000000 8 H 1.789069 1.742378 0.000000 9 O 2.558144 3.079740 3.097128 0.000000 10 O 5.082420 4.349063 4.768741 3.234204 0.000000 11 H 6.126836 5.895740 5.547059 3.992303 2.565331 12 H 4.761381 4.940465 4.276983 2.780028 3.091582 13 H 5.421638 5.098363 4.399993 3.920330 3.059621 11 12 13 11 H 0.000000 12 H 1.791772 0.000000 13 H 1.782470 1.750098 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864453 -1.012230 -0.432937 2 6 0 1.204696 0.270337 -0.090099 3 8 0 -0.103998 0.350217 -0.636450 4 6 0 -1.113559 -0.087264 0.170094 5 6 0 -2.437546 0.163896 -0.470552 6 1 0 -3.211051 -0.245907 0.157704 7 1 0 -2.560064 1.232898 -0.598245 8 1 0 -2.446438 -0.277508 -1.459434 9 8 0 -0.911109 -0.641031 1.205677 10 8 0 1.652053 1.194521 0.483859 11 1 0 2.865481 -1.004925 -0.036673 12 1 0 1.275003 -1.830042 -0.033566 13 1 0 1.873240 -1.112611 -1.513514 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3045037 1.7884745 1.7351675 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.0274459065 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.48D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996042 -0.088026 -0.004556 0.011472 Ang= -10.20 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.721457657 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001065736 -0.001273934 0.001551719 2 6 0.013275765 -0.000748973 0.000819077 3 8 -0.004421879 0.002742638 0.002474944 4 6 0.003252611 -0.010013495 -0.007109533 5 6 -0.004549050 -0.000309355 0.000882146 6 1 0.003495649 0.003183985 0.001547978 7 1 0.000325818 -0.000599252 0.004251518 8 1 0.003002338 -0.000816508 -0.002405802 9 8 -0.004302775 0.005970489 0.000330494 10 8 -0.008224463 0.000155948 0.005267743 11 1 -0.004024150 0.000771232 -0.004584782 12 1 0.000156997 0.003665972 -0.001241179 13 1 0.000947403 -0.002728746 -0.001784323 ------------------------------------------------------------------- Cartesian Forces: Max 0.013275765 RMS 0.004149749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009737306 RMS 0.002857872 Search for a local minimum. Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -9.22D-05 DEPred=-9.17D-04 R= 1.01D-01 Trust test= 1.01D-01 RLast= 3.44D-01 DXMaxT set to 6.58D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.00570 0.00924 0.01556 0.02178 Eigenvalues --- 0.04551 0.07308 0.07491 0.07569 0.07711 Eigenvalues --- 0.15615 0.16000 0.16000 0.16011 0.16559 Eigenvalues --- 0.17162 0.21796 0.24979 0.25014 0.25228 Eigenvalues --- 0.27361 0.30721 0.31445 0.32137 0.32203 Eigenvalues --- 0.32208 0.32254 0.32281 0.39803 0.41018 Eigenvalues --- 0.52406 0.97995 1.06218 RFO step: Lambda=-3.90215106D-04 EMin= 4.01096090D-03 Quartic linear search produced a step of -0.46928. Iteration 1 RMS(Cart)= 0.01984256 RMS(Int)= 0.00023152 Iteration 2 RMS(Cart)= 0.00033849 RMS(Int)= 0.00010065 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80151 0.00593 0.00756 0.00567 0.01323 2.81474 R2 2.03454 0.00546 0.00551 0.00597 0.01148 2.04602 R3 2.04908 0.00343 0.00311 0.00397 0.00708 2.05616 R4 2.05085 0.00319 0.00321 0.00375 0.00696 2.05781 R5 2.68418 -0.00289 -0.02041 0.01088 -0.00953 2.67466 R6 2.22288 0.00974 0.00664 0.00115 0.00779 2.23067 R7 2.57801 -0.00241 -0.00034 -0.00214 -0.00248 2.57553 R8 2.81972 0.00392 0.00132 0.00654 0.00786 2.82758 R9 2.25193 0.00683 0.00137 0.00317 0.00453 2.25646 R10 2.03613 0.00452 0.00482 0.00482 0.00963 2.04577 R11 2.04761 0.00388 0.00327 0.00451 0.00778 2.05539 R12 2.04650 0.00359 0.00388 0.00404 0.00792 2.05442 A1 1.89948 0.00348 0.00496 0.00797 0.01291 1.91239 A2 1.90223 -0.00069 0.00456 -0.00768 -0.00307 1.89916 A3 1.89008 0.00105 0.00489 0.00294 0.00784 1.89791 A4 1.95518 -0.00239 -0.01025 -0.00393 -0.01415 1.94103 A5 1.93860 -0.00170 -0.00861 0.00177 -0.00690 1.93170 A6 1.87692 0.00031 0.00489 -0.00118 0.00379 1.88070 A7 1.94952 0.00198 0.00966 -0.00264 0.00722 1.95674 A8 2.24376 -0.00135 -0.01229 0.00563 -0.00646 2.23730 A9 2.08736 -0.00057 0.00375 -0.00391 0.00003 2.08740 A10 2.02237 -0.00154 0.00450 -0.00680 -0.00230 2.02007 A11 1.92711 0.00288 0.00480 0.00279 0.00785 1.93496 A12 2.13776 -0.00148 -0.00311 -0.00059 -0.00345 2.13431 A13 2.21690 -0.00127 -0.00160 -0.00165 -0.00299 2.21390 A14 1.89930 0.00226 0.00290 0.00481 0.00772 1.90701 A15 1.89335 0.00172 0.00670 0.00019 0.00691 1.90026 A16 1.90787 -0.00020 0.00246 -0.00051 0.00198 1.90985 A17 1.94204 -0.00205 -0.00658 -0.00232 -0.00890 1.93313 A18 1.95144 -0.00184 -0.01100 -0.00123 -0.01222 1.93921 A19 1.86877 0.00019 0.00593 -0.00102 0.00496 1.87372 D1 3.09617 0.00107 0.06175 -0.05523 0.00662 3.10279 D2 0.03266 0.00004 0.03417 -0.04097 -0.00683 0.02583 D3 -1.05009 -0.00012 0.05512 -0.05986 -0.00465 -1.05474 D4 2.16958 -0.00116 0.02754 -0.04559 -0.01810 2.15148 D5 0.98684 0.00045 0.06631 -0.06381 0.00252 0.98935 D6 -2.07667 -0.00058 0.03873 -0.04955 -0.01093 -2.08761 D7 1.60343 -0.00132 0.02918 -0.04846 -0.01905 1.58438 D8 -1.60837 -0.00044 0.05378 -0.06081 -0.00726 -1.61563 D9 3.05274 -0.00109 -0.04339 0.01617 -0.02725 3.02549 D10 -0.14249 0.00132 0.00524 0.02640 0.03167 -0.11082 D11 3.08021 0.00100 0.02863 -0.00105 0.02757 3.10778 D12 -1.08764 0.00089 0.02644 -0.00087 0.02559 -1.06205 D13 0.94448 0.00196 0.03881 -0.00226 0.03652 0.98100 D14 -0.00471 -0.00154 -0.02278 -0.01190 -0.03468 -0.03939 D15 2.11063 -0.00165 -0.02497 -0.01172 -0.03666 2.07397 D16 -2.14044 -0.00058 -0.01261 -0.01311 -0.02573 -2.16617 Item Value Threshold Converged? Maximum Force 0.009737 0.000450 NO RMS Force 0.002858 0.000300 NO Maximum Displacement 0.051393 0.001800 NO RMS Displacement 0.019719 0.001200 NO Predicted change in Energy=-5.404375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014619 0.038453 0.016550 2 6 0 -0.064044 0.016626 1.503809 3 8 0 1.217063 -0.014282 2.104704 4 6 0 1.766403 1.199904 2.390205 5 6 0 3.037992 1.041160 3.162699 6 1 0 3.469068 2.017235 3.345499 7 1 0 2.819403 0.534554 4.100028 8 1 0 3.723668 0.408651 2.604415 9 8 0 1.257774 2.225677 2.051258 10 8 0 -1.028026 -0.037665 2.182911 11 1 0 -0.984710 0.022158 -0.399781 12 1 0 0.555662 0.930221 -0.293172 13 1 0 0.584099 -0.827918 -0.316466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489498 0.000000 3 O 2.410196 1.415368 0.000000 4 C 3.170482 2.352951 1.362913 0.000000 5 C 4.477104 3.663907 2.355651 1.496291 0.000000 6 H 5.189480 4.458378 3.276913 2.116527 1.082573 7 H 4.978727 3.914443 2.617256 2.115418 1.087666 8 H 4.537746 3.963809 2.590686 2.121993 1.087152 9 O 3.235648 2.631883 2.240966 1.194068 2.409888 10 O 2.405415 1.180418 2.246572 3.063230 4.319300 11 H 1.082707 2.114548 3.334903 4.091422 5.469164 12 H 1.088074 2.108989 2.660704 2.956203 4.256444 13 H 1.088947 2.108731 2.631485 3.582733 4.649692 6 7 8 9 10 6 H 0.000000 7 H 1.785979 0.000000 8 H 1.789293 1.752257 0.000000 9 O 2.570667 3.081565 3.112587 0.000000 10 O 5.079181 4.336528 4.791185 3.219461 0.000000 11 H 6.151715 5.914567 5.598517 3.986455 2.583748 12 H 4.786383 4.957951 4.324847 2.769029 3.094489 13 H 5.461495 5.134037 4.462907 3.922295 3.077390 11 12 13 11 H 0.000000 12 H 1.791281 0.000000 13 H 1.786262 1.758523 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874871 -1.004138 -0.436089 2 6 0 1.198469 0.278122 -0.094191 3 8 0 -0.104886 0.355189 -0.640627 4 6 0 -1.108839 -0.109828 0.155217 5 6 0 -2.445873 0.168567 -0.456111 6 1 0 -3.221177 -0.240777 0.178951 7 1 0 -2.565463 1.244028 -0.566109 8 1 0 -2.485616 -0.265702 -1.451968 9 8 0 -0.896977 -0.655031 1.196211 10 8 0 1.638809 1.200818 0.495825 11 1 0 2.879454 -1.003193 -0.032274 12 1 0 1.289377 -1.828024 -0.033206 13 1 0 1.896087 -1.110481 -1.519624 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2927040 1.7899176 1.7319527 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.6796147796 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.54D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004108 -0.000713 -0.002069 Ang= -0.53 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722084292 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324761 -0.001093134 0.000890758 2 6 0.004479585 -0.000162721 -0.000221588 3 8 -0.001136853 0.001639483 0.000921760 4 6 -0.000983806 -0.004594266 0.000607393 5 6 -0.001340376 -0.000377420 -0.001198135 6 1 0.001004373 0.000703497 0.000344734 7 1 -0.000132261 0.000147940 0.001058949 8 1 0.001250327 0.000022492 -0.000519869 9 8 -0.000519273 0.002454716 -0.001067801 10 8 -0.001920253 -0.000112269 0.001218618 11 1 -0.000817062 0.000510057 -0.001271636 12 1 -0.000294281 0.001407152 -0.000262172 13 1 0.000085120 -0.000545528 -0.000501010 ------------------------------------------------------------------- Cartesian Forces: Max 0.004594266 RMS 0.001390062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628655 RMS 0.000897599 Search for a local minimum. Step number 5 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.27D-04 DEPred=-5.40D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.1059D+00 3.0874D-01 Trust test= 1.16D+00 RLast= 1.03D-01 DXMaxT set to 6.58D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00570 0.01062 0.01337 0.02187 Eigenvalues --- 0.04979 0.07228 0.07385 0.07597 0.07603 Eigenvalues --- 0.15609 0.15982 0.16000 0.16013 0.16446 Eigenvalues --- 0.16872 0.22333 0.24859 0.25003 0.25157 Eigenvalues --- 0.28108 0.30734 0.31718 0.32109 0.32197 Eigenvalues --- 0.32219 0.32260 0.32464 0.34681 0.42300 Eigenvalues --- 0.51935 0.98079 0.98855 RFO step: Lambda=-4.35624442D-04 EMin= 3.20733752D-03 Quartic linear search produced a step of 0.19770. Iteration 1 RMS(Cart)= 0.08040431 RMS(Int)= 0.00289453 Iteration 2 RMS(Cart)= 0.00364955 RMS(Int)= 0.00025364 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00025359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81474 0.00110 0.00262 0.00266 0.00527 2.82002 R2 2.04602 0.00124 0.00227 0.00408 0.00635 2.05237 R3 2.05616 0.00108 0.00140 0.00413 0.00553 2.06169 R4 2.05781 0.00062 0.00138 0.00185 0.00323 2.06104 R5 2.67466 -0.00160 -0.00188 0.01051 0.00863 2.68329 R6 2.23067 0.00228 0.00154 0.00000 0.00154 2.23221 R7 2.57553 -0.00195 -0.00049 -0.00585 -0.00634 2.56919 R8 2.82758 0.00047 0.00155 0.00328 0.00484 2.83242 R9 2.25646 0.00263 0.00090 0.00392 0.00481 2.26127 R10 2.04577 0.00108 0.00190 0.00336 0.00526 2.05103 R11 2.05539 0.00087 0.00154 0.00347 0.00500 2.06039 R12 2.05442 0.00105 0.00157 0.00335 0.00491 2.05933 A1 1.91239 0.00107 0.00255 0.00796 0.01047 1.92286 A2 1.89916 -0.00051 -0.00061 -0.00973 -0.01033 1.88883 A3 1.89791 0.00054 0.00155 0.00426 0.00577 1.90368 A4 1.94103 -0.00092 -0.00280 -0.00845 -0.01123 1.92980 A5 1.93170 -0.00048 -0.00136 0.00384 0.00238 1.93408 A6 1.88070 0.00030 0.00075 0.00201 0.00277 1.88347 A7 1.95674 0.00086 0.00143 0.00065 0.00110 1.95784 A8 2.23730 -0.00051 -0.00128 0.00729 0.00505 2.24235 A9 2.08740 -0.00033 0.00001 -0.00358 -0.00454 2.08286 A10 2.02007 -0.00067 -0.00046 -0.00813 -0.00858 2.01148 A11 1.93496 0.00074 0.00155 0.00278 0.00416 1.93912 A12 2.13431 0.00010 -0.00068 0.00154 0.00069 2.13500 A13 2.21390 -0.00084 -0.00059 -0.00416 -0.00492 2.20898 A14 1.90701 0.00060 0.00153 0.00310 0.00462 1.91163 A15 1.90026 0.00009 0.00137 0.00006 0.00141 1.90168 A16 1.90985 0.00059 0.00039 0.00267 0.00305 1.91290 A17 1.93313 -0.00055 -0.00176 -0.00371 -0.00547 1.92766 A18 1.93921 -0.00087 -0.00242 -0.00345 -0.00587 1.93334 A19 1.87372 0.00016 0.00098 0.00140 0.00237 1.87609 D1 3.10279 0.00054 0.00131 -0.01061 -0.00920 3.09358 D2 0.02583 0.00012 -0.00135 -0.09088 -0.09224 -0.06641 D3 -1.05474 -0.00024 -0.00092 -0.02218 -0.02305 -1.07779 D4 2.15148 -0.00066 -0.00358 -0.10245 -0.10608 2.04540 D5 0.98935 0.00013 0.00050 -0.02281 -0.02231 0.96705 D6 -2.08761 -0.00028 -0.00216 -0.10309 -0.10534 -2.19295 D7 1.58438 -0.00123 -0.00377 -0.14052 -0.14410 1.44028 D8 -1.61563 -0.00087 -0.00144 -0.06753 -0.06915 -1.68478 D9 3.02549 0.00042 -0.00539 0.04177 0.03641 3.06191 D10 -0.11082 -0.00019 0.00626 0.01124 0.01747 -0.09336 D11 3.10778 -0.00037 0.00545 -0.02525 -0.01979 3.08799 D12 -1.06205 -0.00062 0.00506 -0.02786 -0.02279 -1.08484 D13 0.98100 -0.00005 0.00722 -0.02463 -0.01740 0.96360 D14 -0.03939 0.00027 -0.00686 0.00703 0.00016 -0.03922 D15 2.07397 0.00002 -0.00725 0.00443 -0.00284 2.07113 D16 -2.16617 0.00059 -0.00509 0.00765 0.00256 -2.16361 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.192939 0.001800 NO RMS Displacement 0.081134 0.001200 NO Predicted change in Energy=-2.487129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034335 0.070895 0.043187 2 6 0 -0.083339 -0.035417 1.527026 3 8 0 1.184989 -0.057301 2.165052 4 6 0 1.752928 1.161080 2.368492 5 6 0 3.030496 1.038473 3.142666 6 1 0 3.489016 2.017051 3.243400 7 1 0 2.810843 0.617891 4.124321 8 1 0 3.701872 0.347693 2.633123 9 8 0 1.266525 2.171542 1.951040 10 8 0 -1.063151 -0.082264 2.185117 11 1 0 -0.950192 0.036158 -0.414023 12 1 0 0.533628 1.011767 -0.192908 13 1 0 0.661021 -0.742793 -0.323835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492289 0.000000 3 O 2.417178 1.419934 0.000000 4 C 3.090164 2.347669 1.359557 0.000000 5 C 4.418139 3.668719 2.358462 1.498851 0.000000 6 H 5.095460 4.463215 3.282424 2.124182 1.085358 7 H 4.966272 3.943228 2.634012 2.120654 1.090314 8 H 4.498357 3.962076 2.591874 2.128382 1.089751 9 O 3.093689 2.621562 2.240578 1.196615 2.411516 10 O 2.411597 1.181233 2.248369 3.083802 4.350965 11 H 1.086067 2.127024 3.349532 4.039146 5.431441 12 H 1.090998 2.106043 2.669673 2.840732 4.166667 13 H 1.090656 2.116634 2.634198 3.473560 4.561134 6 7 8 9 10 6 H 0.000000 7 H 1.787062 0.000000 8 H 1.790111 1.758013 0.000000 9 O 2.575564 3.085758 3.118105 0.000000 10 O 5.123408 4.388458 4.805312 3.249896 0.000000 11 H 6.083359 5.922868 5.569906 3.881652 2.604288 12 H 4.642535 4.896868 4.297117 2.545335 3.066205 13 H 5.323482 5.124382 4.379445 3.746337 3.115110 11 12 13 11 H 0.000000 12 H 1.789533 0.000000 13 H 1.791900 1.764045 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791717 -0.998854 -0.523825 2 6 0 1.206455 0.304642 -0.093368 3 8 0 -0.113408 0.487629 -0.583971 4 6 0 -1.091617 -0.111599 0.145706 5 6 0 -2.449660 0.230887 -0.388129 6 1 0 -3.206966 -0.302482 0.177563 7 1 0 -2.601140 1.307542 -0.306571 8 1 0 -2.502934 -0.028235 -1.445283 9 8 0 -0.850323 -0.824245 1.076190 10 8 0 1.692247 1.139724 0.586305 11 1 0 2.815846 -1.083824 -0.172426 12 1 0 1.177461 -1.801116 -0.112315 13 1 0 1.748235 -1.067214 -1.611467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2703652 1.8325329 1.7270995 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.1110001825 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.49D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998317 -0.057095 -0.007813 0.006430 Ang= -6.65 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722011737 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073212 -0.003678500 -0.000587593 2 6 0.003373477 0.009321084 0.000345582 3 8 -0.003379187 -0.001130373 0.000601218 4 6 0.001660234 -0.001097316 -0.002174084 5 6 -0.000982734 -0.000426686 0.000430285 6 1 -0.000342278 -0.000658355 -0.000132808 7 1 0.000257767 0.000534137 -0.000587410 8 1 -0.000410240 0.000621906 0.000165954 9 8 0.000560181 0.000686986 0.001647014 10 8 0.000120871 -0.003933234 -0.000672097 11 1 0.000797225 -0.000027605 0.000649197 12 1 -0.000943981 -0.000618527 0.000818858 13 1 -0.000784546 0.000406483 -0.000504116 ------------------------------------------------------------------- Cartesian Forces: Max 0.009321084 RMS 0.002029665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003994891 RMS 0.001270619 Search for a local minimum. Step number 6 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 DE= 7.26D-05 DEPred=-2.49D-04 R=-2.92D-01 Trust test=-2.92D-01 RLast= 2.48D-01 DXMaxT set to 3.29D-01 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54781. Iteration 1 RMS(Cart)= 0.04468348 RMS(Int)= 0.00087753 Iteration 2 RMS(Cart)= 0.00106107 RMS(Int)= 0.00006153 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00006152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82002 -0.00071 -0.00289 0.00000 -0.00289 2.81713 R2 2.05237 -0.00100 -0.00348 0.00000 -0.00348 2.04889 R3 2.06169 -0.00114 -0.00303 0.00000 -0.00303 2.05866 R4 2.06104 -0.00058 -0.00177 0.00000 -0.00177 2.05927 R5 2.68329 -0.00236 -0.00473 0.00000 -0.00473 2.67856 R6 2.23221 -0.00032 -0.00084 0.00000 -0.00084 2.23136 R7 2.56919 -0.00008 0.00347 0.00000 0.00347 2.57266 R8 2.83242 -0.00133 -0.00265 0.00000 -0.00265 2.82977 R9 2.26127 -0.00022 -0.00264 0.00000 -0.00264 2.25864 R10 2.05103 -0.00075 -0.00288 0.00000 -0.00288 2.04815 R11 2.06039 -0.00079 -0.00274 0.00000 -0.00274 2.05765 R12 2.05933 -0.00073 -0.00269 0.00000 -0.00269 2.05664 A1 1.92286 -0.00060 -0.00574 0.00000 -0.00573 1.91713 A2 1.88883 -0.00098 0.00566 0.00000 0.00565 1.89449 A3 1.90368 0.00140 -0.00316 0.00000 -0.00315 1.90053 A4 1.92980 0.00024 0.00615 0.00000 0.00615 1.93595 A5 1.93408 -0.00038 -0.00130 0.00000 -0.00128 1.93280 A6 1.88347 0.00033 -0.00152 0.00000 -0.00152 1.88195 A7 1.95784 0.00225 -0.00061 0.00000 -0.00037 1.95747 A8 2.24235 -0.00140 -0.00276 0.00000 -0.00253 2.23982 A9 2.08286 -0.00079 0.00249 0.00000 0.00273 2.08558 A10 2.01148 0.00399 0.00470 0.00000 0.00470 2.01619 A11 1.93912 -0.00094 -0.00228 0.00000 -0.00226 1.93685 A12 2.13500 0.00208 -0.00038 0.00000 -0.00036 2.13464 A13 2.20898 -0.00113 0.00270 0.00000 0.00271 2.21169 A14 1.91163 -0.00020 -0.00253 0.00000 -0.00253 1.90910 A15 1.90168 0.00029 -0.00077 0.00000 -0.00077 1.90090 A16 1.91290 -0.00010 -0.00167 0.00000 -0.00167 1.91123 A17 1.92766 -0.00011 0.00300 0.00000 0.00300 1.93066 A18 1.93334 -0.00003 0.00322 0.00000 0.00322 1.93656 A19 1.87609 0.00015 -0.00130 0.00000 -0.00130 1.87480 D1 3.09358 -0.00168 0.00504 0.00000 0.00502 3.09860 D2 -0.06641 0.00210 0.05053 0.00000 0.05054 -0.01588 D3 -1.07779 -0.00236 0.01263 0.00000 0.01261 -1.06518 D4 2.04540 0.00142 0.05811 0.00000 0.05813 2.10353 D5 0.96705 -0.00174 0.01222 0.00000 0.01222 0.97926 D6 -2.19295 0.00203 0.05771 0.00000 0.05773 -2.13522 D7 1.44028 0.00179 0.07894 0.00000 0.07889 1.51918 D8 -1.68478 -0.00159 0.03788 0.00000 0.03793 -1.64685 D9 3.06191 0.00002 -0.01995 0.00000 -0.01995 3.04195 D10 -0.09336 0.00084 -0.00957 0.00000 -0.00956 -0.10292 D11 3.08799 0.00038 0.01084 0.00000 0.01084 3.09883 D12 -1.08484 0.00031 0.01249 0.00000 0.01248 -1.07236 D13 0.96360 0.00060 0.00953 0.00000 0.00953 0.97313 D14 -0.03922 -0.00051 -0.00009 0.00000 -0.00009 -0.03931 D15 2.07113 -0.00058 0.00155 0.00000 0.00156 2.07269 D16 -2.16361 -0.00029 -0.00140 0.00000 -0.00140 -2.16501 Item Value Threshold Converged? Maximum Force 0.003995 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.106091 0.001800 NO RMS Displacement 0.044629 0.001200 NO Predicted change in Energy=-1.300423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023334 0.053026 0.028239 2 6 0 -0.072821 -0.007165 1.514677 3 8 0 1.202744 -0.034566 2.132169 4 6 0 1.760421 1.182294 2.380459 5 6 0 3.034752 1.040118 3.153907 6 1 0 3.478189 2.018304 3.299541 7 1 0 2.815607 0.571932 4.112239 8 1 0 3.714083 0.380806 2.616997 9 8 0 1.261727 2.201898 2.005943 10 8 0 -1.044074 -0.057722 2.184280 11 1 0 -0.969789 0.028605 -0.406106 12 1 0 0.546530 0.967644 -0.248390 13 1 0 0.618269 -0.790400 -0.321297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490760 0.000000 3 O 2.413546 1.417432 0.000000 4 C 3.134590 2.350568 1.361395 0.000000 5 C 4.451155 3.666181 2.356935 1.497449 0.000000 6 H 5.147791 4.460710 3.279433 2.119988 1.083833 7 H 4.974445 3.927556 2.624850 2.117786 1.088863 8 H 4.520037 3.963114 2.591218 2.124882 1.088327 9 O 3.172157 2.627227 2.240799 1.195220 2.410636 10 O 2.408348 1.180787 2.247542 3.072673 4.333849 11 H 1.084226 2.120197 3.341666 4.068168 5.452815 12 H 1.089396 2.107665 2.664978 2.903525 4.215700 13 H 1.089720 2.112312 2.632944 3.534900 4.611640 6 7 8 9 10 6 H 0.000000 7 H 1.786473 0.000000 8 H 1.789668 1.754861 0.000000 9 O 2.572898 3.083474 3.115094 0.000000 10 O 5.099466 4.360118 4.797876 3.233328 0.000000 11 H 6.121701 5.919448 5.585862 3.939651 2.592888 12 H 4.720840 4.931570 4.311405 2.667753 3.082090 13 H 5.401706 5.132298 4.425987 3.844988 3.094853 11 12 13 11 H 0.000000 12 H 1.790500 0.000000 13 H 1.788824 1.761017 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.837802 -0.996748 -0.488815 2 6 0 1.201981 0.291502 -0.090683 3 8 0 -0.109082 0.424336 -0.612777 4 6 0 -1.101082 -0.112794 0.149341 5 6 0 -2.447998 0.203436 -0.423519 6 1 0 -3.214936 -0.271518 0.177245 7 1 0 -2.582679 1.283896 -0.433021 8 1 0 -2.493703 -0.139648 -1.455343 9 8 0 -0.875459 -0.748847 1.135790 10 8 0 1.662832 1.167429 0.553233 11 1 0 2.851650 -1.040249 -0.107024 12 1 0 1.237911 -1.815854 -0.093873 13 1 0 1.831213 -1.072348 -1.575889 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2807407 1.8087692 1.7297716 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.8543092748 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.52D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999466 -0.032367 -0.003503 0.002899 Ang= -3.75 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 0.024751 0.004355 -0.003482 Ang= 2.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722190103 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224182 -0.002312447 0.000346409 2 6 0.003956151 0.004111055 -0.000011456 3 8 -0.002190911 0.000335312 0.000798787 4 6 0.000242128 -0.002990332 -0.000671196 5 6 -0.001234963 -0.000472325 -0.000396826 6 1 0.000444724 0.000093016 0.000089356 7 1 0.000059111 0.000393427 0.000276162 8 1 0.000474332 0.000274428 -0.000217304 9 8 -0.000161699 0.001565910 0.000025147 10 8 -0.000921906 -0.001812957 0.000363759 11 1 -0.000062881 0.000311388 -0.000420212 12 1 -0.000533984 0.000595168 0.000327602 13 1 -0.000294284 -0.000091643 -0.000510227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004111055 RMS 0.001280035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156487 RMS 0.000678927 Search for a local minimum. Step number 7 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 6 5 7 ITU= 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00570 0.01058 0.02145 0.04134 Eigenvalues --- 0.04878 0.07076 0.07286 0.07454 0.07618 Eigenvalues --- 0.15508 0.15932 0.16009 0.16223 0.16426 Eigenvalues --- 0.16666 0.22802 0.24512 0.25040 0.25976 Eigenvalues --- 0.28081 0.30687 0.31702 0.32137 0.32202 Eigenvalues --- 0.32218 0.32265 0.32495 0.35427 0.46538 Eigenvalues --- 0.51881 0.98071 0.98770 RFO step: Lambda=-3.57838294D-04 EMin= 2.79113602D-03 Quartic linear search produced a step of 0.01554. Iteration 1 RMS(Cart)= 0.07265148 RMS(Int)= 0.00257463 Iteration 2 RMS(Cart)= 0.00298128 RMS(Int)= 0.00004746 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00004721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81713 0.00016 0.00004 0.00072 0.00076 2.81789 R2 2.04889 0.00022 0.00004 0.00282 0.00287 2.05176 R3 2.05866 0.00016 0.00004 0.00371 0.00375 2.06241 R4 2.05927 0.00007 0.00002 0.00110 0.00112 2.06039 R5 2.67856 -0.00216 0.00006 0.00486 0.00492 2.68348 R6 2.23136 0.00104 0.00001 0.00068 0.00069 2.23206 R7 2.57266 -0.00126 -0.00004 -0.00739 -0.00743 2.56524 R8 2.82977 -0.00037 0.00003 0.00029 0.00033 2.83010 R9 2.25864 0.00139 0.00003 0.00469 0.00473 2.26336 R10 2.04815 0.00027 0.00004 0.00276 0.00280 2.05095 R11 2.05765 0.00007 0.00004 0.00263 0.00266 2.06031 R12 2.05664 0.00024 0.00003 0.00282 0.00285 2.05949 A1 1.91713 0.00038 0.00007 0.00570 0.00571 1.92284 A2 1.89449 -0.00087 -0.00007 -0.01271 -0.01278 1.88171 A3 1.90053 0.00095 0.00004 0.00965 0.00967 1.91020 A4 1.93595 -0.00036 -0.00008 -0.01153 -0.01164 1.92431 A5 1.93280 -0.00043 0.00002 0.00299 0.00293 1.93573 A6 1.88195 0.00034 0.00002 0.00591 0.00595 1.88791 A7 1.95747 0.00113 0.00001 0.00166 0.00152 1.95899 A8 2.23982 -0.00078 0.00004 0.00196 0.00184 2.24166 A9 2.08558 -0.00038 -0.00003 -0.00439 -0.00457 2.08101 A10 2.01619 0.00074 -0.00006 -0.00411 -0.00417 2.01201 A11 1.93685 0.00007 0.00003 0.00112 0.00113 1.93798 A12 2.13464 0.00076 0.00001 0.00584 0.00582 2.14046 A13 2.21169 -0.00083 -0.00003 -0.00692 -0.00698 2.20471 A14 1.90910 0.00028 0.00003 0.00188 0.00191 1.91101 A15 1.90090 0.00019 0.00001 0.00236 0.00236 1.90327 A16 1.91123 0.00023 0.00002 0.00336 0.00337 1.91460 A17 1.93066 -0.00036 -0.00004 -0.00536 -0.00540 1.92526 A18 1.93656 -0.00050 -0.00004 -0.00607 -0.00611 1.93044 A19 1.87480 0.00017 0.00002 0.00405 0.00405 1.87885 D1 3.09860 -0.00035 -0.00007 -0.05802 -0.05808 3.04052 D2 -0.01588 0.00099 -0.00065 -0.02407 -0.02468 -0.04056 D3 -1.06518 -0.00111 -0.00016 -0.07666 -0.07681 -1.14199 D4 2.10353 0.00024 -0.00075 -0.04270 -0.04341 2.06012 D5 0.97926 -0.00066 -0.00016 -0.07135 -0.07157 0.90769 D6 -2.13522 0.00068 -0.00074 -0.03740 -0.03817 -2.17339 D7 1.51918 -0.00010 -0.00101 -0.10565 -0.10671 1.41246 D8 -1.64685 -0.00132 -0.00049 -0.13615 -0.13659 -1.78344 D9 3.04195 0.00022 0.00026 0.02504 0.02525 3.06720 D10 -0.10292 0.00025 0.00012 0.03736 0.03752 -0.06540 D11 3.09883 -0.00006 -0.00014 -0.00550 -0.00565 3.09318 D12 -1.07236 -0.00022 -0.00016 -0.00945 -0.00963 -1.08199 D13 0.97313 0.00023 -0.00012 -0.00132 -0.00145 0.97168 D14 -0.03931 -0.00009 0.00000 -0.01852 -0.01851 -0.05782 D15 2.07269 -0.00024 -0.00002 -0.02247 -0.02249 2.05020 D16 -2.16501 0.00020 0.00002 -0.01434 -0.01430 -2.17931 Item Value Threshold Converged? Maximum Force 0.002156 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.167202 0.001800 NO RMS Displacement 0.073152 0.001200 NO Predicted change in Energy=-1.878746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036856 0.079530 0.050303 2 6 0 -0.094146 -0.017959 1.532496 3 8 0 1.167867 -0.048319 2.182803 4 6 0 1.760381 1.160774 2.355228 5 6 0 3.030547 1.030322 3.137872 6 1 0 3.507533 2.001844 3.218708 7 1 0 2.799336 0.638650 4.128744 8 1 0 3.692897 0.317480 2.647062 9 8 0 1.290578 2.176960 1.929568 10 8 0 -1.078003 -0.125154 2.177211 11 1 0 -0.939275 -0.002295 -0.418004 12 1 0 0.487653 1.045882 -0.182194 13 1 0 0.706748 -0.702941 -0.307140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491161 0.000000 3 O 2.417249 1.420035 0.000000 4 C 3.074460 2.346395 1.357464 0.000000 5 C 4.404461 3.666038 2.354825 1.497622 0.000000 6 H 5.077370 4.460383 3.278766 2.122626 1.085314 7 H 4.957579 3.942573 2.630647 2.120707 1.090272 8 H 4.490704 3.961878 2.593284 2.128599 1.089837 9 O 3.082641 2.625414 2.243001 1.197721 2.408790 10 O 2.410092 1.181153 2.247192 3.121174 4.374721 11 H 1.085743 2.125779 3.347591 4.041248 5.428631 12 H 1.091380 2.100097 2.693172 2.841046 4.182032 13 H 1.090313 2.120116 2.615526 3.416399 4.502483 6 7 8 9 10 6 H 0.000000 7 H 1.785499 0.000000 8 H 1.788357 1.759825 0.000000 9 O 2.570493 3.078818 3.121474 0.000000 10 O 5.161006 4.407452 4.814372 3.312286 0.000000 11 H 6.084107 5.921228 5.563624 3.902883 2.601822 12 H 4.647545 4.908553 4.336917 2.526572 3.064212 13 H 5.252797 5.084866 4.322692 3.692906 3.113065 11 12 13 11 H 0.000000 12 H 1.786171 0.000000 13 H 1.792369 1.766918 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.770134 -0.996884 -0.551146 2 6 0 1.206444 0.294784 -0.063899 3 8 0 -0.110603 0.521625 -0.543932 4 6 0 -1.094430 -0.118467 0.138032 5 6 0 -2.445816 0.266369 -0.380165 6 1 0 -3.209661 -0.295202 0.148122 7 1 0 -2.592301 1.336522 -0.231818 8 1 0 -2.497894 0.071039 -1.451089 9 8 0 -0.869026 -0.876811 1.037278 10 8 0 1.732325 1.124626 0.591795 11 1 0 2.809256 -1.089128 -0.250223 12 1 0 1.177989 -1.804444 -0.117187 13 1 0 1.673049 -1.049119 -1.635870 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2742127 1.8348198 1.7103485 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.9620607991 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.49D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999074 -0.041955 -0.005475 0.007778 Ang= -4.93 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722356354 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268893 0.001196178 -0.001037072 2 6 0.003204734 -0.001816537 -0.000160681 3 8 -0.004144762 0.001982944 -0.000115680 4 6 0.001215349 0.000740434 0.000621277 5 6 0.000633801 -0.000124831 -0.000118433 6 1 -0.000370792 -0.000525904 -0.000059277 7 1 0.000090417 0.000270684 -0.000781621 8 1 -0.000464872 0.000463680 0.000426115 9 8 0.000678176 -0.001102991 0.000764531 10 8 0.000139134 -0.000201628 -0.000227731 11 1 0.000503363 -0.000186037 0.000669969 12 1 -0.000467941 -0.001070110 -0.000263347 13 1 -0.000747712 0.000374118 0.000281949 ------------------------------------------------------------------- Cartesian Forces: Max 0.004144762 RMS 0.001099954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004926590 RMS 0.001019090 Search for a local minimum. Step number 8 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -1.66D-04 DEPred=-1.88D-04 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.5293D-01 6.8715D-01 Trust test= 8.85D-01 RLast= 2.29D-01 DXMaxT set to 5.53D-01 ITU= 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.00570 0.01000 0.02295 0.04333 Eigenvalues --- 0.04878 0.06558 0.07374 0.07508 0.07609 Eigenvalues --- 0.14571 0.15987 0.16021 0.16208 0.16653 Eigenvalues --- 0.16992 0.21755 0.24361 0.25092 0.27507 Eigenvalues --- 0.28006 0.30791 0.31796 0.32137 0.32208 Eigenvalues --- 0.32248 0.32261 0.32540 0.40254 0.46277 Eigenvalues --- 0.52118 0.97902 1.00865 RFO step: Lambda=-1.68991593D-04 EMin= 3.27378354D-03 Quartic linear search produced a step of -0.11901. Iteration 1 RMS(Cart)= 0.01459952 RMS(Int)= 0.00011957 Iteration 2 RMS(Cart)= 0.00025491 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81789 0.00027 -0.00009 0.00363 0.00354 2.82143 R2 2.05176 -0.00073 -0.00034 0.00135 0.00101 2.05276 R3 2.06241 -0.00109 -0.00045 -0.00010 -0.00054 2.06187 R4 2.06039 -0.00082 -0.00013 -0.00024 -0.00037 2.06002 R5 2.68348 -0.00180 -0.00059 -0.00591 -0.00650 2.67698 R6 2.23206 -0.00022 -0.00008 0.00226 0.00218 2.23423 R7 2.56524 0.00065 0.00088 -0.00140 -0.00052 2.56472 R8 2.83010 -0.00038 -0.00004 0.00036 0.00032 2.83042 R9 2.26336 -0.00147 -0.00056 0.00119 0.00063 2.26399 R10 2.05095 -0.00064 -0.00033 0.00134 0.00101 2.05196 R11 2.06031 -0.00083 -0.00032 0.00031 -0.00001 2.06030 R12 2.05949 -0.00078 -0.00034 0.00061 0.00027 2.05976 A1 1.92284 -0.00082 -0.00068 -0.00186 -0.00253 1.92031 A2 1.88171 0.00102 0.00152 0.00363 0.00514 1.88685 A3 1.91020 -0.00013 -0.00115 0.00340 0.00224 1.91244 A4 1.92431 0.00002 0.00139 -0.00581 -0.00442 1.91989 A5 1.93573 0.00004 -0.00035 -0.00324 -0.00358 1.93215 A6 1.88791 -0.00008 -0.00071 0.00423 0.00350 1.89140 A7 1.95899 0.00274 -0.00018 0.01110 0.01093 1.96992 A8 2.24166 -0.00150 -0.00022 -0.00746 -0.00767 2.23399 A9 2.08101 -0.00126 0.00054 -0.00424 -0.00368 2.07733 A10 2.01201 0.00493 0.00050 0.01597 0.01646 2.02848 A11 1.93798 0.00012 -0.00013 0.00177 0.00164 1.93962 A12 2.14046 0.00021 -0.00069 0.00231 0.00162 2.14208 A13 2.20471 -0.00033 0.00083 -0.00413 -0.00330 2.20141 A14 1.91101 -0.00012 -0.00023 0.00123 0.00100 1.91201 A15 1.90327 -0.00015 -0.00028 0.00152 0.00124 1.90451 A16 1.91460 0.00014 -0.00040 0.00265 0.00225 1.91685 A17 1.92526 0.00008 0.00064 -0.00353 -0.00289 1.92237 A18 1.93044 0.00006 0.00073 -0.00430 -0.00357 1.92687 A19 1.87885 -0.00001 -0.00048 0.00254 0.00205 1.88090 D1 3.04052 -0.00028 0.00691 -0.01092 -0.00400 3.03652 D2 -0.04056 -0.00013 0.00294 0.00105 0.00398 -0.03658 D3 -1.14199 -0.00012 0.00914 -0.01685 -0.00772 -1.14971 D4 2.06012 0.00003 0.00517 -0.00489 0.00026 2.06038 D5 0.90769 0.00029 0.00852 -0.00790 0.00063 0.90833 D6 -2.17339 0.00044 0.00454 0.00406 0.00861 -2.16477 D7 1.41246 0.00017 0.01270 -0.02582 -0.01310 1.39936 D8 -1.78344 0.00001 0.01625 -0.03675 -0.02051 -1.80395 D9 3.06720 0.00060 -0.00301 0.02525 0.02224 3.08945 D10 -0.06540 0.00050 -0.00447 0.03055 0.02609 -0.03931 D11 3.09318 -0.00001 0.00067 -0.00077 -0.00010 3.09308 D12 -1.08199 -0.00007 0.00115 -0.00340 -0.00225 -1.08425 D13 0.97168 -0.00009 0.00017 0.00209 0.00226 0.97394 D14 -0.05782 0.00010 0.00220 -0.00627 -0.00407 -0.06188 D15 2.05020 0.00004 0.00268 -0.00890 -0.00623 2.04397 D16 -2.17931 0.00002 0.00170 -0.00341 -0.00171 -2.18102 Item Value Threshold Converged? Maximum Force 0.004927 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.034151 0.001800 NO RMS Displacement 0.014703 0.001200 NO Predicted change in Energy=-8.644208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036462 0.076263 0.045602 2 6 0 -0.095886 -0.015413 1.529930 3 8 0 1.155221 -0.032962 2.194137 4 6 0 1.760761 1.169670 2.364326 5 6 0 3.034769 1.027935 3.139048 6 1 0 3.521732 1.995273 3.217727 7 1 0 2.807459 0.640111 4.132326 8 1 0 3.690560 0.311535 2.644314 9 8 0 1.298088 2.192795 1.946620 10 8 0 -1.084968 -0.135320 2.166472 11 1 0 -0.939461 -0.020368 -0.421553 12 1 0 0.471764 1.046963 -0.196753 13 1 0 0.712472 -0.701707 -0.309538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493034 0.000000 3 O 2.424821 1.416598 0.000000 4 C 3.089536 2.355373 1.357191 0.000000 5 C 4.411908 3.671354 2.356068 1.497791 0.000000 6 H 5.088427 4.469752 3.280525 2.123895 1.085848 7 H 4.969675 3.953681 2.634292 2.121753 1.090266 8 H 4.490110 3.960545 2.597937 2.130472 1.089978 9 O 3.112118 2.644424 2.244030 1.198052 2.407248 10 O 2.408415 1.182305 2.242697 3.136928 4.389908 11 H 1.086276 2.126012 3.351073 4.058142 5.437952 12 H 1.091093 2.105304 2.711035 2.869790 4.206771 13 H 1.090115 2.123225 2.628999 3.427902 4.503051 6 7 8 9 10 6 H 0.000000 7 H 1.784136 0.000000 8 H 1.786696 1.761253 0.000000 9 O 2.568914 3.076742 3.122473 0.000000 10 O 5.183266 4.429092 4.820132 3.338773 0.000000 11 H 6.099952 5.934093 5.562984 3.938649 2.594660 12 H 4.675497 4.935781 4.355819 2.567059 3.066927 13 H 5.254259 5.091130 4.315195 3.716361 3.111625 11 12 13 11 H 0.000000 12 H 1.783616 0.000000 13 H 1.790434 1.768759 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.776193 -0.999219 -0.556437 2 6 0 1.209839 0.290475 -0.061381 3 8 0 -0.107905 0.526856 -0.524442 4 6 0 -1.101409 -0.116207 0.139929 5 6 0 -2.446281 0.269453 -0.394828 6 1 0 -3.217659 -0.295164 0.120196 7 1 0 -2.598187 1.338248 -0.242243 8 1 0 -2.486751 0.077471 -1.467002 9 8 0 -0.891259 -0.876158 1.041948 10 8 0 1.746796 1.119448 0.588485 11 1 0 2.818829 -1.084342 -0.263758 12 1 0 1.197824 -1.814028 -0.118191 13 1 0 1.674827 -1.050368 -1.640624 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2750594 1.8205654 1.6983791 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.4830660388 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.53D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000829 0.001124 0.001287 Ang= -0.22 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722458056 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319956 0.001435904 -0.000444148 2 6 0.000771632 -0.001631412 0.000663002 3 8 -0.002295593 0.001092333 -0.000837007 4 6 0.000379850 0.002384696 0.000326984 5 6 0.001122771 -0.000090427 0.000009209 6 1 -0.000833211 -0.000646304 -0.000198691 7 1 0.000044660 0.000021358 -0.000871089 8 1 -0.000746984 0.000297856 0.000526769 9 8 0.000586558 -0.002326416 0.000279397 10 8 0.000881177 0.000117121 -0.000959844 11 1 0.000674689 -0.000219943 0.001085178 12 1 0.000094494 -0.000938343 0.000006928 13 1 -0.000360087 0.000503575 0.000413312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384696 RMS 0.000932817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309768 RMS 0.000697783 Search for a local minimum. Step number 9 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 8 9 DE= -1.02D-04 DEPred=-8.64D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 9.2992D-01 1.5470D-01 Trust test= 1.18D+00 RLast= 5.16D-02 DXMaxT set to 5.53D-01 ITU= 1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00571 0.00739 0.02398 0.04571 Eigenvalues --- 0.04953 0.07015 0.07409 0.07551 0.07862 Eigenvalues --- 0.15235 0.15995 0.16010 0.16482 0.16629 Eigenvalues --- 0.18087 0.19955 0.25064 0.25682 0.27958 Eigenvalues --- 0.28755 0.30959 0.31788 0.32153 0.32210 Eigenvalues --- 0.32244 0.32268 0.32447 0.38570 0.48107 Eigenvalues --- 0.52761 0.98019 1.07774 RFO step: Lambda=-1.03192276D-04 EMin= 2.63018840D-03 Quartic linear search produced a step of 0.20100. Iteration 1 RMS(Cart)= 0.03683765 RMS(Int)= 0.00069540 Iteration 2 RMS(Cart)= 0.00109336 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82143 -0.00101 0.00071 -0.00008 0.00064 2.82206 R2 2.05276 -0.00105 0.00020 -0.00079 -0.00059 2.05217 R3 2.06187 -0.00080 -0.00011 -0.00123 -0.00134 2.06052 R4 2.06002 -0.00072 -0.00008 -0.00123 -0.00131 2.05871 R5 2.67698 -0.00190 -0.00131 -0.00352 -0.00482 2.67216 R6 2.23423 -0.00126 0.00044 0.00020 0.00063 2.23487 R7 2.56472 -0.00005 -0.00010 -0.00236 -0.00246 2.56226 R8 2.83042 -0.00059 0.00006 -0.00005 0.00002 2.83043 R9 2.26399 -0.00231 0.00013 -0.00050 -0.00037 2.26362 R10 2.05196 -0.00096 0.00020 -0.00084 -0.00063 2.05132 R11 2.06030 -0.00081 0.00000 -0.00089 -0.00089 2.05941 R12 2.05976 -0.00088 0.00005 -0.00122 -0.00116 2.05860 A1 1.92031 -0.00103 -0.00051 -0.00500 -0.00550 1.91481 A2 1.88685 0.00059 0.00103 0.00217 0.00320 1.89005 A3 1.91244 -0.00026 0.00045 0.00182 0.00227 1.91470 A4 1.91989 0.00050 -0.00089 -0.00026 -0.00114 1.91875 A5 1.93215 0.00039 -0.00072 -0.00006 -0.00078 1.93137 A6 1.89140 -0.00017 0.00070 0.00148 0.00217 1.89357 A7 1.96992 0.00014 0.00220 0.00566 0.00784 1.97777 A8 2.23399 -0.00041 -0.00154 -0.00378 -0.00533 2.22866 A9 2.07733 0.00029 -0.00074 -0.00224 -0.00299 2.07433 A10 2.02848 0.00112 0.00331 0.01048 0.01379 2.04226 A11 1.93962 -0.00014 0.00033 0.00093 0.00126 1.94088 A12 2.14208 -0.00063 0.00033 -0.00085 -0.00053 2.14155 A13 2.20141 0.00077 -0.00066 -0.00015 -0.00082 2.20059 A14 1.91201 -0.00052 0.00020 -0.00083 -0.00063 1.91138 A15 1.90451 -0.00018 0.00025 0.00016 0.00040 1.90491 A16 1.91685 -0.00001 0.00045 0.00083 0.00128 1.91813 A17 1.92237 0.00036 -0.00058 -0.00084 -0.00142 1.92096 A18 1.92687 0.00045 -0.00072 0.00082 0.00011 1.92697 A19 1.88090 -0.00009 0.00041 -0.00013 0.00028 1.88118 D1 3.03652 -0.00003 -0.00080 -0.01677 -0.01757 3.01895 D2 -0.03658 -0.00035 0.00080 -0.01029 -0.00950 -0.04608 D3 -1.14971 0.00033 -0.00155 -0.01870 -0.02026 -1.16997 D4 2.06038 0.00001 0.00005 -0.01223 -0.01219 2.04819 D5 0.90833 0.00032 0.00013 -0.01466 -0.01452 0.89380 D6 -2.16477 -0.00001 0.00173 -0.00818 -0.00645 -2.17122 D7 1.39936 -0.00069 -0.00263 -0.06973 -0.07235 1.32701 D8 -1.80395 -0.00043 -0.00412 -0.07567 -0.07980 -1.88375 D9 3.08945 0.00016 0.00447 0.01940 0.02387 3.11332 D10 -0.03931 -0.00014 0.00524 0.02466 0.02991 -0.00940 D11 3.09308 -0.00007 -0.00002 0.00228 0.00226 3.09534 D12 -1.08425 -0.00006 -0.00045 0.00084 0.00039 -1.08386 D13 0.97394 -0.00028 0.00045 0.00126 0.00172 0.97566 D14 -0.06188 0.00023 -0.00082 -0.00321 -0.00402 -0.06591 D15 2.04397 0.00024 -0.00125 -0.00465 -0.00590 2.03807 D16 -2.18102 0.00002 -0.00034 -0.00423 -0.00457 -2.18559 Item Value Threshold Converged? Maximum Force 0.002310 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.089172 0.001800 NO RMS Displacement 0.036980 0.001200 NO Predicted change in Energy=-5.563423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042400 0.090877 0.054959 2 6 0 -0.104633 -0.024632 1.536578 3 8 0 1.131439 -0.025318 2.223349 4 6 0 1.763550 1.166983 2.354842 5 6 0 3.034998 1.023117 3.133384 6 1 0 3.540964 1.982274 3.181926 7 1 0 2.800953 0.672615 4.138384 8 1 0 3.676055 0.278896 2.662329 9 8 0 1.320383 2.186971 1.909780 10 8 0 -1.100722 -0.182508 2.154250 11 1 0 -0.925383 -0.038715 -0.420350 12 1 0 0.439257 1.080457 -0.173447 13 1 0 0.749710 -0.656244 -0.303326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493370 0.000000 3 O 2.429284 1.414047 0.000000 4 C 3.067544 2.362120 1.355889 0.000000 5 C 4.393338 3.674895 2.356039 1.497800 0.000000 6 H 5.059175 4.474955 3.279498 2.123197 1.085513 7 H 4.962096 3.962068 2.634720 2.121703 1.089795 8 H 4.476291 3.956393 2.600062 2.130944 1.089363 9 O 3.076883 2.657280 2.242375 1.197854 2.406588 10 O 2.405929 1.182641 2.238756 3.172605 4.417739 11 H 1.085964 2.122120 3.349603 4.047933 5.425968 12 H 1.090382 2.107421 2.728825 2.855431 4.204319 13 H 1.089424 2.124636 2.632085 3.379036 4.455757 6 7 8 9 10 6 H 0.000000 7 H 1.782592 0.000000 8 H 1.785980 1.760555 0.000000 9 O 2.567341 3.074417 3.123503 0.000000 10 O 5.223759 4.459944 4.825831 3.396462 0.000000 11 H 6.083506 5.930736 5.547704 3.927677 2.584567 12 H 4.657509 4.933136 4.377327 2.518053 3.063461 13 H 5.186508 5.069739 4.270023 3.647928 3.112588 11 12 13 11 H 0.000000 12 H 1.782063 0.000000 13 H 1.789127 1.769005 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.744515 -1.005483 -0.573586 2 6 0 1.214827 0.289927 -0.052531 3 8 0 -0.105925 0.565424 -0.475901 4 6 0 -1.104202 -0.117093 0.137327 5 6 0 -2.445301 0.302157 -0.381409 6 1 0 -3.219660 -0.292661 0.092825 7 1 0 -2.598786 1.358672 -0.162610 8 1 0 -2.479866 0.177953 -1.463116 9 8 0 -0.901616 -0.928780 0.994635 10 8 0 1.790277 1.101767 0.586540 11 1 0 2.795932 -1.100234 -0.318906 12 1 0 1.176655 -1.816186 -0.116172 13 1 0 1.604807 -1.051876 -1.653018 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2861223 1.8275378 1.6803932 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.4291725018 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.53D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.015904 -0.002067 0.004744 Ang= -1.92 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722543147 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000700708 0.001679065 -0.000350190 2 6 0.000288660 -0.001723214 0.000461015 3 8 -0.001490274 -0.000271246 -0.000563052 4 6 0.000090816 0.002790262 0.000398136 5 6 0.000900138 0.000037778 -0.000016062 6 1 -0.000745293 -0.000398079 -0.000245264 7 1 -0.000051219 -0.000215597 -0.000639562 8 1 -0.000553906 0.000041431 0.000331320 9 8 0.000666846 -0.001373513 0.000153036 10 8 0.000771683 0.000262930 -0.000689436 11 1 0.000532710 -0.000276997 0.000821456 12 1 0.000344656 -0.000799509 -0.000039365 13 1 -0.000054111 0.000246689 0.000377967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002790262 RMS 0.000804165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471954 RMS 0.000544961 Search for a local minimum. Step number 10 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 DE= -8.51D-05 DEPred=-5.56D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 9.2992D-01 3.6426D-01 Trust test= 1.53D+00 RLast= 1.21D-01 DXMaxT set to 5.53D-01 ITU= 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00204 0.00549 0.00574 0.02458 0.04568 Eigenvalues --- 0.05016 0.07061 0.07414 0.07512 0.08268 Eigenvalues --- 0.15126 0.15986 0.16091 0.16434 0.16630 Eigenvalues --- 0.17086 0.19863 0.24817 0.25397 0.28240 Eigenvalues --- 0.29591 0.30902 0.31866 0.32157 0.32219 Eigenvalues --- 0.32254 0.32267 0.33167 0.36706 0.47894 Eigenvalues --- 0.54519 0.98154 1.02256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.80454084D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22291 -1.22291 Iteration 1 RMS(Cart)= 0.05543194 RMS(Int)= 0.00159250 Iteration 2 RMS(Cart)= 0.00299446 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00001074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82206 -0.00075 0.00078 0.00020 0.00098 2.82304 R2 2.05217 -0.00080 -0.00072 -0.00080 -0.00152 2.05065 R3 2.06052 -0.00060 -0.00164 -0.00132 -0.00296 2.05756 R4 2.05871 -0.00033 -0.00160 0.00031 -0.00129 2.05742 R5 2.67216 -0.00131 -0.00590 -0.00253 -0.00843 2.66374 R6 2.23487 -0.00104 0.00078 -0.00006 0.00072 2.23558 R7 2.56226 0.00093 -0.00301 0.00286 -0.00015 2.56211 R8 2.83043 -0.00062 0.00002 -0.00133 -0.00131 2.82912 R9 2.26362 -0.00147 -0.00046 -0.00025 -0.00071 2.26290 R10 2.05132 -0.00071 -0.00077 -0.00071 -0.00148 2.04984 R11 2.05941 -0.00052 -0.00109 -0.00031 -0.00140 2.05802 R12 2.05860 -0.00049 -0.00142 -0.00009 -0.00152 2.05708 A1 1.91481 -0.00072 -0.00673 -0.00179 -0.00853 1.90628 A2 1.89005 0.00057 0.00391 0.00389 0.00779 1.89784 A3 1.91470 -0.00048 0.00277 -0.00367 -0.00093 1.91377 A4 1.91875 0.00050 -0.00140 0.00430 0.00292 1.92166 A5 1.93137 0.00036 -0.00095 -0.00051 -0.00149 1.92988 A6 1.89357 -0.00022 0.00265 -0.00211 0.00052 1.89410 A7 1.97777 -0.00019 0.00959 0.00227 0.01184 1.98960 A8 2.22866 -0.00007 -0.00652 -0.00118 -0.00772 2.22094 A9 2.07433 0.00029 -0.00366 -0.00099 -0.00467 2.06966 A10 2.04226 0.00062 0.01686 0.00635 0.02321 2.06548 A11 1.94088 -0.00078 0.00154 -0.00450 -0.00297 1.93790 A12 2.14155 0.00027 -0.00064 0.00485 0.00420 2.14575 A13 2.20059 0.00051 -0.00101 -0.00024 -0.00125 2.19933 A14 1.91138 -0.00056 -0.00077 -0.00205 -0.00283 1.90856 A15 1.90491 -0.00021 0.00049 -0.00039 0.00010 1.90501 A16 1.91813 -0.00009 0.00157 -0.00167 -0.00010 1.91804 A17 1.92096 0.00047 -0.00173 0.00299 0.00126 1.92221 A18 1.92697 0.00049 0.00013 0.00278 0.00291 1.92988 A19 1.88118 -0.00009 0.00034 -0.00167 -0.00133 1.87985 D1 3.01895 -0.00005 -0.02149 0.00086 -0.02060 2.99835 D2 -0.04608 -0.00043 -0.01161 -0.00076 -0.01236 -0.05844 D3 -1.16997 0.00048 -0.02478 0.00737 -0.01741 -1.18738 D4 2.04819 0.00011 -0.01490 0.00575 -0.00917 2.03902 D5 0.89380 0.00028 -0.01776 0.00501 -0.01274 0.88107 D6 -2.17122 -0.00010 -0.00788 0.00339 -0.00450 -2.17572 D7 1.32701 -0.00054 -0.08848 -0.02806 -0.11653 1.21048 D8 -1.88375 -0.00022 -0.09759 -0.02662 -0.12423 -2.00797 D9 3.11332 0.00026 0.02919 0.02147 0.05066 -3.11921 D10 -0.00940 -0.00012 0.03658 0.01537 0.05195 0.04255 D11 3.09534 -0.00015 0.00276 0.00051 0.00328 3.09862 D12 -1.08386 -0.00005 0.00047 0.00268 0.00315 -1.08071 D13 0.97566 -0.00034 0.00210 -0.00056 0.00154 0.97720 D14 -0.06591 0.00025 -0.00492 0.00693 0.00201 -0.06390 D15 2.03807 0.00035 -0.00721 0.00910 0.00188 2.03996 D16 -2.18559 0.00006 -0.00559 0.00586 0.00028 -2.18531 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.141982 0.001800 NO RMS Displacement 0.055787 0.001200 NO Predicted change in Energy=-6.916417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052970 0.112910 0.070684 2 6 0 -0.118032 -0.038505 1.547009 3 8 0 1.091137 -0.004090 2.270656 4 6 0 1.763563 1.170871 2.345000 5 6 0 3.033688 1.014859 3.122029 6 1 0 3.569844 1.957804 3.127520 7 1 0 2.794456 0.713700 4.140907 8 1 0 3.644602 0.230008 2.679583 9 8 0 1.355000 2.186777 1.860273 10 8 0 -1.122190 -0.257642 2.132825 11 1 0 -0.897890 -0.068886 -0.419609 12 1 0 0.395129 1.124903 -0.139833 13 1 0 0.806694 -0.587936 -0.284385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493889 0.000000 3 O 2.435438 1.409588 0.000000 4 C 3.036104 2.374822 1.355808 0.000000 5 C 4.359920 3.677445 2.352997 1.497107 0.000000 6 H 5.011615 4.481483 3.275245 2.119965 1.084729 7 H 4.944028 3.971990 2.629516 2.120619 1.089055 8 H 4.440708 3.938557 2.596575 2.129665 1.088561 9 O 3.032959 2.686976 2.244534 1.197476 2.404872 10 O 2.402236 1.183020 2.232063 3.226955 4.457478 11 H 1.085159 2.115818 3.346334 4.032790 5.401389 12 H 1.088816 2.112413 2.751274 2.837098 4.196885 13 H 1.088742 2.123910 2.636289 3.304946 4.374027 6 7 8 9 10 6 H 0.000000 7 H 1.782126 0.000000 8 H 1.786481 1.758458 0.000000 9 O 2.562006 3.072992 3.121296 0.000000 10 O 5.283257 4.507329 4.822764 3.490837 0.000000 11 H 6.053944 5.919811 5.507137 3.919361 2.569214 12 H 4.631213 4.924489 4.394202 2.459544 3.062461 13 H 5.075124 5.022814 4.184239 3.549540 3.110079 11 12 13 11 H 0.000000 12 H 1.781939 0.000000 13 H 1.786982 1.767512 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694845 -1.022224 -0.587614 2 6 0 1.224155 0.286345 -0.041900 3 8 0 -0.099821 0.613247 -0.398496 4 6 0 -1.109608 -0.114236 0.139385 5 6 0 -2.437892 0.349961 -0.371998 6 1 0 -3.221026 -0.276869 0.040825 7 1 0 -2.592265 1.386563 -0.075913 8 1 0 -2.450245 0.310976 -1.459791 9 8 0 -0.928594 -0.991555 0.934051 10 8 0 1.858359 1.078187 0.566628 11 1 0 2.756902 -1.129465 -0.392407 12 1 0 1.141962 -1.823662 -0.100237 13 1 0 1.496121 -1.065649 -1.657185 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2977323 1.8359678 1.6537295 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.2960974650 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.54D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.017820 -0.002458 0.008138 Ang= -2.26 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722650993 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000777100 0.001098793 0.000015532 2 6 -0.000082395 -0.000877038 0.000281241 3 8 -0.000834241 -0.001066915 -0.000269150 4 6 0.000303266 0.002911923 -0.000374172 5 6 0.000509278 0.000250486 0.000211942 6 1 -0.000251794 -0.000107163 -0.000127913 7 1 -0.000124842 -0.000277571 -0.000070910 8 1 -0.000193617 -0.000144257 0.000028312 9 8 0.000357951 -0.001365699 0.000193143 10 8 0.000143722 0.000048126 -0.000171727 11 1 0.000177981 -0.000170931 0.000266995 12 1 0.000449749 -0.000241462 -0.000104703 13 1 0.000322041 -0.000058292 0.000121409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911923 RMS 0.000650604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001390849 RMS 0.000378514 Search for a local minimum. Step number 11 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.08D-04 DEPred=-6.92D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 9.2992D-01 5.7316D-01 Trust test= 1.56D+00 RLast= 1.91D-01 DXMaxT set to 5.73D-01 ITU= 1 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00106 0.00480 0.00573 0.02540 0.04652 Eigenvalues --- 0.04914 0.07101 0.07390 0.07511 0.07818 Eigenvalues --- 0.15305 0.15938 0.16121 0.16413 0.16614 Eigenvalues --- 0.16709 0.20422 0.24534 0.25444 0.29377 Eigenvalues --- 0.29872 0.31045 0.31848 0.32151 0.32228 Eigenvalues --- 0.32257 0.32322 0.33899 0.37995 0.46385 Eigenvalues --- 0.56713 0.98873 1.00695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.48113442D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45025 0.23845 -0.68871 Iteration 1 RMS(Cart)= 0.06163769 RMS(Int)= 0.00193676 Iteration 2 RMS(Cart)= 0.00344042 RMS(Int)= 0.00001731 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00001690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82304 -0.00023 0.00088 0.00095 0.00183 2.82487 R2 2.05065 -0.00024 -0.00109 0.00011 -0.00098 2.04967 R3 2.05756 -0.00006 -0.00226 0.00003 -0.00223 2.05534 R4 2.05742 0.00021 -0.00148 0.00136 -0.00012 2.05730 R5 2.66374 -0.00039 -0.00711 0.00022 -0.00690 2.65684 R6 2.23558 -0.00021 0.00076 0.00021 0.00097 2.23656 R7 2.56211 0.00139 -0.00176 0.00353 0.00177 2.56388 R8 2.82912 0.00001 -0.00058 0.00053 -0.00004 2.82908 R9 2.26290 -0.00136 -0.00058 -0.00075 -0.00133 2.26157 R10 2.04984 -0.00022 -0.00110 0.00011 -0.00099 2.04885 R11 2.05802 0.00003 -0.00124 0.00079 -0.00045 2.05756 R12 2.05708 -0.00001 -0.00148 0.00077 -0.00072 2.05637 A1 1.90628 -0.00019 -0.00763 0.00107 -0.00657 1.89971 A2 1.89784 0.00034 0.00571 0.00206 0.00777 1.90562 A3 1.91377 -0.00037 0.00114 -0.00290 -0.00179 1.91198 A4 1.92166 0.00026 0.00052 0.00241 0.00296 1.92463 A5 1.92988 0.00019 -0.00121 -0.00003 -0.00128 1.92860 A6 1.89410 -0.00023 0.00173 -0.00261 -0.00091 1.89318 A7 1.98960 -0.00055 0.01073 0.00034 0.01104 2.00064 A8 2.22094 0.00022 -0.00715 0.00052 -0.00666 2.21428 A9 2.06966 0.00035 -0.00417 -0.00083 -0.00503 2.06463 A10 2.06548 -0.00023 0.01995 0.00246 0.02240 2.08788 A11 1.93790 -0.00042 -0.00047 -0.00227 -0.00275 1.93516 A12 2.14575 -0.00013 0.00153 0.00172 0.00324 2.14900 A13 2.19933 0.00056 -0.00113 0.00056 -0.00058 2.19875 A14 1.90856 -0.00016 -0.00171 0.00038 -0.00133 1.90723 A15 1.90501 -0.00014 0.00032 -0.00057 -0.00024 1.90477 A16 1.91804 -0.00019 0.00084 -0.00190 -0.00106 1.91698 A17 1.92221 0.00028 -0.00041 0.00217 0.00176 1.92398 A18 1.92988 0.00024 0.00138 0.00088 0.00226 1.93214 A19 1.87985 -0.00003 -0.00040 -0.00101 -0.00142 1.87844 D1 2.99835 -0.00001 -0.02138 -0.00070 -0.02204 2.97631 D2 -0.05844 -0.00027 -0.01211 -0.00098 -0.01306 -0.07150 D3 -1.18738 0.00040 -0.02179 0.00410 -0.01771 -1.20509 D4 2.03902 0.00014 -0.01252 0.00383 -0.00873 2.03029 D5 0.88107 0.00011 -0.01574 0.00048 -0.01525 0.86581 D6 -2.17572 -0.00015 -0.00647 0.00020 -0.00628 -2.18200 D7 1.21048 -0.00054 -0.10230 -0.02658 -0.12885 1.08163 D8 -2.00797 -0.00030 -0.11089 -0.02627 -0.13718 -2.14516 D9 -3.11921 -0.00011 0.03925 0.00202 0.04126 -3.07795 D10 0.04255 -0.00027 0.04399 0.00127 0.04527 0.08782 D11 3.09862 -0.00009 0.00303 0.00165 0.00467 3.10329 D12 -1.08071 0.00007 0.00168 0.00419 0.00587 -1.07484 D13 0.97720 -0.00016 0.00188 0.00152 0.00339 0.98060 D14 -0.06390 0.00007 -0.00187 0.00244 0.00057 -0.06332 D15 2.03996 0.00023 -0.00322 0.00498 0.00177 2.04173 D16 -2.18531 0.00000 -0.00302 0.00231 -0.00071 -2.18602 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.162587 0.001800 NO RMS Displacement 0.062185 0.001200 NO Predicted change in Energy=-5.843707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056710 0.138999 0.086955 2 6 0 -0.129126 -0.054262 1.557570 3 8 0 1.054693 0.019530 2.312414 4 6 0 1.770513 1.171990 2.326361 5 6 0 3.031957 1.006981 3.115532 6 1 0 3.601201 1.928939 3.077397 7 1 0 2.778924 0.762958 4.146040 8 1 0 3.613057 0.179174 2.714034 9 8 0 1.402011 2.177340 1.791810 10 8 0 -1.132500 -0.343679 2.114557 11 1 0 -0.872811 -0.100484 -0.418102 12 1 0 0.334603 1.172801 -0.105361 13 1 0 0.859741 -0.505512 -0.266547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494856 0.000000 3 O 2.441908 1.405938 0.000000 4 C 3.003187 2.388171 1.356745 0.000000 5 C 4.333332 3.680479 2.351516 1.497084 0.000000 6 H 4.970920 4.489799 3.273491 2.118595 1.084205 7 H 4.927063 3.978037 2.624469 2.120244 1.088816 8 H 4.421625 3.923753 2.594612 2.128601 1.088182 9 O 2.978456 2.716486 2.246731 1.196773 2.403893 10 O 2.399660 1.183536 2.225957 3.281707 4.490984 11 H 1.084640 2.111512 3.344457 4.017266 5.381474 12 H 1.087638 2.118034 2.773842 2.824024 4.204446 13 H 1.088677 2.123413 2.639074 3.219734 4.294719 6 7 8 9 10 6 H 0.000000 7 H 1.782596 0.000000 8 H 1.787134 1.757049 0.000000 9 O 2.559467 3.072257 3.119597 0.000000 10 O 5.338518 4.544316 4.811763 3.589352 0.000000 11 H 6.029416 5.908646 5.478275 3.904742 2.557527 12 H 4.623025 4.921086 4.436727 2.397440 3.062701 13 H 4.962269 4.976263 4.115022 3.424702 3.108837 11 12 13 11 H 0.000000 12 H 1.782389 0.000000 13 H 1.785708 1.765923 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.648633 -1.042900 -0.581776 2 6 0 1.233566 0.283401 -0.031104 3 8 0 -0.092382 0.649492 -0.321796 4 6 0 -1.115196 -0.114231 0.137914 5 6 0 -2.430561 0.401857 -0.356786 6 1 0 -3.224578 -0.248264 -0.006960 7 1 0 -2.580234 1.413637 0.016604 8 1 0 -2.423242 0.449528 -1.443899 9 8 0 -0.955968 -1.052995 0.862920 10 8 0 1.921665 1.066325 0.529526 11 1 0 2.719398 -1.156732 -0.451588 12 1 0 1.118688 -1.831410 -0.052281 13 1 0 1.384794 -1.098098 -1.636556 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3145562 1.8480135 1.6238936 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.1581429037 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.58D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.014232 -0.002304 0.007779 Ang= -1.88 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722728351 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000833206 0.000674401 0.000182004 2 6 0.000003454 -0.000488744 -0.000130996 3 8 -0.000649446 -0.001296551 0.000192919 4 6 0.000385132 0.002560323 -0.000780358 5 6 0.000065589 0.000129262 0.000118426 6 1 0.000071848 0.000069839 0.000007156 7 1 -0.000182837 -0.000134402 0.000142836 8 1 0.000055440 -0.000247613 -0.000096000 9 8 0.000396771 -0.000967596 0.000427920 10 8 -0.000093534 0.000047443 0.000209826 11 1 -0.000118741 -0.000213009 -0.000051329 12 1 0.000391889 -0.000021871 -0.000162168 13 1 0.000507641 -0.000111479 -0.000060236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002560323 RMS 0.000575782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626546 RMS 0.000345770 Search for a local minimum. Step number 12 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -7.74D-05 DEPred=-5.84D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 9.6394D-01 6.1094D-01 Trust test= 1.32D+00 RLast= 2.04D-01 DXMaxT set to 6.11D-01 ITU= 1 1 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00069 0.00511 0.00582 0.02528 0.04622 Eigenvalues --- 0.05055 0.07026 0.07294 0.07514 0.07607 Eigenvalues --- 0.14721 0.15865 0.16094 0.16450 0.16636 Eigenvalues --- 0.16713 0.19735 0.24345 0.25509 0.29150 Eigenvalues --- 0.29758 0.31141 0.31882 0.32151 0.32233 Eigenvalues --- 0.32261 0.32346 0.33287 0.37949 0.45333 Eigenvalues --- 0.59093 0.98308 1.01483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.10279167D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23114 -0.07012 0.30395 -0.46496 Iteration 1 RMS(Cart)= 0.05281757 RMS(Int)= 0.00147098 Iteration 2 RMS(Cart)= 0.00248508 RMS(Int)= 0.00001706 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00001696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82487 0.00013 0.00088 0.00089 0.00177 2.82664 R2 2.04967 0.00017 -0.00075 0.00055 -0.00019 2.04948 R3 2.05534 0.00011 -0.00162 0.00006 -0.00156 2.05378 R4 2.05730 0.00046 -0.00084 0.00154 0.00069 2.05799 R5 2.65684 0.00013 -0.00519 0.00017 -0.00503 2.65181 R6 2.23656 0.00016 0.00064 0.00015 0.00078 2.23734 R7 2.56388 0.00163 -0.00076 0.00367 0.00291 2.56678 R8 2.82908 0.00011 -0.00021 0.00013 -0.00008 2.82900 R9 2.26157 -0.00113 -0.00060 -0.00103 -0.00162 2.25995 R10 2.04885 0.00010 -0.00076 0.00031 -0.00045 2.04840 R11 2.05756 0.00020 -0.00074 0.00063 -0.00012 2.05745 R12 2.05637 0.00025 -0.00095 0.00091 -0.00004 2.05633 A1 1.89971 -0.00001 -0.00545 0.00067 -0.00479 1.89491 A2 1.90562 0.00028 0.00454 0.00211 0.00665 1.91227 A3 1.91198 -0.00018 0.00049 -0.00206 -0.00160 1.91038 A4 1.92463 0.00013 0.00062 0.00248 0.00313 1.92776 A5 1.92860 0.00006 -0.00090 0.00006 -0.00088 1.92772 A6 1.89318 -0.00028 0.00088 -0.00326 -0.00241 1.89078 A7 2.00064 0.00003 0.00810 0.00206 0.01013 2.01077 A8 2.21428 0.00016 -0.00526 0.00023 -0.00506 2.20922 A9 2.06463 -0.00018 -0.00331 -0.00223 -0.00557 2.05905 A10 2.08788 0.00035 0.01533 0.00436 0.01969 2.10757 A11 1.93516 -0.00056 -0.00053 -0.00323 -0.00377 1.93139 A12 2.14900 0.00028 0.00118 0.00281 0.00398 2.15298 A13 2.19875 0.00028 -0.00072 0.00036 -0.00037 2.19838 A14 1.90723 0.00011 -0.00105 0.00090 -0.00015 1.90708 A15 1.90477 -0.00021 0.00015 -0.00170 -0.00155 1.90321 A16 1.91698 -0.00009 0.00034 -0.00077 -0.00043 1.91655 A17 1.92398 0.00009 -0.00005 0.00115 0.00110 1.92508 A18 1.93214 0.00005 0.00104 0.00077 0.00181 1.93395 A19 1.87844 0.00004 -0.00041 -0.00042 -0.00083 1.87761 D1 2.97631 -0.00009 -0.01658 -0.00965 -0.02620 2.95011 D2 -0.07150 -0.00019 -0.00942 -0.01028 -0.01968 -0.09118 D3 -1.20509 0.00023 -0.01632 -0.00496 -0.02130 -1.22639 D4 2.03029 0.00013 -0.00916 -0.00559 -0.01478 2.01551 D5 0.86581 -0.00005 -0.01233 -0.00889 -0.02121 0.84460 D6 -2.18200 -0.00016 -0.00517 -0.00951 -0.01470 -2.19669 D7 1.08163 -0.00023 -0.08219 -0.02262 -0.10479 0.97684 D8 -2.14516 -0.00012 -0.08881 -0.02194 -0.11077 -2.25593 D9 -3.07795 -0.00024 0.02879 -0.00208 0.02670 -3.05125 D10 0.08782 -0.00018 0.03274 -0.00001 0.03274 0.12056 D11 3.10329 0.00006 0.00266 0.00420 0.00686 3.11015 D12 -1.07484 0.00011 0.00204 0.00512 0.00716 -1.06768 D13 0.98060 -0.00001 0.00183 0.00316 0.00499 0.98559 D14 -0.06332 -0.00001 -0.00142 0.00211 0.00070 -0.06263 D15 2.04173 0.00005 -0.00203 0.00302 0.00100 2.04273 D16 -2.18602 -0.00008 -0.00224 0.00107 -0.00117 -2.18719 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.145226 0.001800 NO RMS Displacement 0.053453 0.001200 NO Predicted change in Energy=-3.597032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052340 0.159772 0.097354 2 6 0 -0.134741 -0.065212 1.564248 3 8 0 1.030302 0.043224 2.338916 4 6 0 1.782773 1.173584 2.307230 5 6 0 3.031091 0.999937 3.115118 6 1 0 3.628652 1.901857 3.048460 7 1 0 2.759442 0.802514 4.150791 8 1 0 3.588741 0.139056 2.751791 9 8 0 1.451445 2.168174 1.731709 10 8 0 -1.130016 -0.412045 2.103574 11 1 0 -0.855674 -0.136941 -0.416156 12 1 0 0.266302 1.209515 -0.085472 13 1 0 0.898317 -0.428662 -0.254903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495792 0.000000 3 O 2.448385 1.403279 0.000000 4 C 2.984253 2.400728 1.358282 0.000000 5 C 4.322700 3.682693 2.349669 1.497042 0.000000 6 H 4.953170 4.498374 3.272521 2.118271 1.083966 7 H 4.916490 3.977367 2.617125 2.119031 1.088755 8 H 4.421832 3.913604 2.593311 2.128239 1.088161 9 O 2.943176 2.744456 2.249772 1.195914 2.402890 10 O 2.397886 1.183951 2.220277 3.322655 4.509071 11 H 1.084537 2.108765 3.343619 4.011946 5.373019 12 H 1.086815 2.123050 2.796710 2.833019 4.234591 13 H 1.089044 2.123350 2.639696 3.148648 4.236350 6 7 8 9 10 6 H 0.000000 7 H 1.783035 0.000000 8 H 1.788036 1.756450 0.000000 9 O 2.558318 3.070479 3.118641 0.000000 10 O 5.375116 4.560059 4.794848 3.668753 0.000000 11 H 6.022412 5.899886 5.464878 3.905083 2.549507 12 H 4.648254 4.932274 4.498282 2.371863 3.061222 13 H 4.878346 4.938596 4.074420 3.316042 3.110760 11 12 13 11 H 0.000000 12 H 1.783571 0.000000 13 H 1.785382 1.764022 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623035 -1.059511 -0.564587 2 6 0 1.241212 0.281155 -0.022167 3 8 0 -0.086073 0.667573 -0.263390 4 6 0 -1.121087 -0.117247 0.133766 5 6 0 -2.423692 0.444293 -0.344802 6 1 0 -3.229679 -0.214880 -0.043377 7 1 0 -2.563843 1.434051 0.086619 8 1 0 -2.401156 0.557599 -1.426814 9 8 0 -0.982983 -1.098929 0.802675 10 8 0 1.963083 1.065467 0.493096 11 1 0 2.699940 -1.166759 -0.493917 12 1 0 1.125486 -1.838537 0.007016 13 1 0 1.300229 -1.136513 -1.601835 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3252789 1.8565345 1.5985129 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.9621713840 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.63D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.008709 -0.001015 0.005382 Ang= -1.18 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722780972 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000649280 0.000037308 0.000273318 2 6 0.000445094 -0.000242191 -0.000343545 3 8 -0.000486938 -0.001118426 0.000207291 4 6 0.000283345 0.001826642 -0.000366386 5 6 -0.000176865 0.000075027 -0.000058206 6 1 0.000259788 0.000121003 0.000076792 7 1 -0.000079134 -0.000127307 0.000265952 8 1 0.000154603 -0.000220096 -0.000089865 9 8 0.000255237 -0.000578228 0.000041219 10 8 -0.000557974 0.000076732 0.000395357 11 1 -0.000149122 -0.000178707 -0.000141430 12 1 0.000253870 0.000203472 -0.000114654 13 1 0.000447379 0.000124772 -0.000145844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826642 RMS 0.000440320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001324404 RMS 0.000290034 Search for a local minimum. Step number 13 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -5.26D-05 DEPred=-3.60D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.0275D+00 5.0456D-01 Trust test= 1.46D+00 RLast= 1.68D-01 DXMaxT set to 6.11D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00000 0.00547 0.01332 0.02376 0.04569 Eigenvalues --- 0.05395 0.07181 0.07492 0.07551 0.09395 Eigenvalues --- 0.14982 0.16030 0.16157 0.16637 0.16700 Eigenvalues --- 0.19546 0.22482 0.25285 0.27129 0.29690 Eigenvalues --- 0.30322 0.31417 0.31991 0.32207 0.32244 Eigenvalues --- 0.32348 0.32817 0.36634 0.42339 0.52717 Eigenvalues --- 0.73270 0.98835 8.62208 Eigenvalue 1 is 5.77D-08 Eigenvector: D8 D7 D10 D9 D1 1 -0.65814 -0.62268 0.19469 0.15894 -0.15625 D3 D5 D2 A10 D4 1 -0.12750 -0.12698 -0.11770 0.11684 -0.08895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.56102879D-05. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.80482 0.00000 0.00000 0.00210 0.19308 Maximum step size ( 0.611) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.25314110 RMS(Int)= 0.40466469 Iteration 2 RMS(Cart)= 0.19562033 RMS(Int)= 0.34299964 Iteration 3 RMS(Cart)= 0.10907336 RMS(Int)= 0.29663397 Iteration 4 RMS(Cart)= 0.11632781 RMS(Int)= 0.25525830 Iteration 5 RMS(Cart)= 0.11365379 RMS(Int)= 0.21396088 Iteration 6 RMS(Cart)= 0.11345030 RMS(Int)= 0.17270753 Iteration 7 RMS(Cart)= 0.11379710 RMS(Int)= 0.13146788 Iteration 8 RMS(Cart)= 0.11396226 RMS(Int)= 0.09024640 Iteration 9 RMS(Cart)= 0.11397793 RMS(Int)= 0.04908991 Iteration 10 RMS(Cart)= 0.11386329 RMS(Int)= 0.00894441 Iteration 11 RMS(Cart)= 0.02169314 RMS(Int)= 0.00134983 Iteration 12 RMS(Cart)= 0.00022202 RMS(Int)= 0.00134058 Iteration 13 RMS(Cart)= 0.00000013 RMS(Int)= 0.00134058 Iteration 1 RMS(Cart)= 0.24333841 RMS(Int)= 0.35636576 Iteration 2 RMS(Cart)= 0.18830515 RMS(Int)= 0.29762715 Iteration 3 RMS(Cart)= 0.09877170 RMS(Int)= 0.25336262 Iteration 4 RMS(Cart)= 0.11384048 RMS(Int)= 0.21217600 Iteration 5 RMS(Cart)= 0.11329591 RMS(Int)= 0.17091305 Iteration 6 RMS(Cart)= 0.11345398 RMS(Int)= 0.12967135 Iteration 7 RMS(Cart)= 0.11378978 RMS(Int)= 0.08845151 Iteration 8 RMS(Cart)= 0.11396209 RMS(Int)= 0.04730135 Iteration 9 RMS(Cart)= 0.11398437 RMS(Int)= 0.00748007 Iteration 10 RMS(Cart)= 0.01706495 RMS(Int)= 0.00108166 Iteration 11 RMS(Cart)= 0.00014132 RMS(Int)= 0.00107744 Iteration 12 RMS(Cart)= 0.00000006 RMS(Int)= 0.00107744 ITry= 2 IFail=0 DXMaxC= 2.85D+00 DCOld= 3.08D+00 DXMaxT= 6.11D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82664 0.00014 -0.00082 0.03502 0.03070 2.85734 R2 2.04948 0.00024 0.00052 -0.00416 -0.00322 2.04625 R3 2.05378 0.00027 0.00127 -0.03112 -0.02674 2.02704 R4 2.05799 0.00033 0.00032 0.01390 0.01282 2.07082 R5 2.65181 0.00021 0.00395 -0.10138 -0.08729 2.56452 R6 2.23734 0.00062 -0.00049 0.01599 0.01390 2.25124 R7 2.56678 0.00132 -0.00033 0.05985 0.05353 2.62032 R8 2.82900 0.00024 0.00022 -0.00149 -0.00112 2.82788 R9 2.25995 -0.00057 0.00063 -0.03323 -0.02927 2.23068 R10 2.04840 0.00025 0.00056 -0.00911 -0.00764 2.04076 R11 2.05745 0.00029 0.00045 -0.00225 -0.00158 2.05587 R12 2.05633 0.00028 0.00054 -0.00091 -0.00028 2.05605 A1 1.89491 0.00007 0.00399 -0.09630 -0.08380 1.81111 A2 1.91227 0.00005 -0.00399 0.13314 0.11628 2.02855 A3 1.91038 0.00012 0.00033 -0.03151 -0.02923 1.88115 A4 1.92776 0.00006 -0.00124 0.06406 0.05705 1.98481 A5 1.92772 0.00000 0.00070 -0.01720 -0.01835 1.90937 A6 1.89078 -0.00029 0.00010 -0.05037 -0.04497 1.84580 A7 2.01077 0.00013 -0.00641 0.20304 0.17518 2.18595 A8 2.20922 0.00005 0.00389 -0.10169 -0.08873 2.12050 A9 2.05905 -0.00017 0.00287 -0.11136 -0.09855 1.96050 A10 2.10757 0.00022 -0.01242 0.39476 0.34287 2.45044 A11 1.93139 -0.00039 0.00130 -0.07641 -0.06925 1.86214 A12 2.15298 0.00014 -0.00172 0.07909 0.06746 2.22044 A13 2.19838 0.00025 0.00047 -0.00609 -0.00658 2.19180 A14 1.90708 0.00026 0.00077 -0.00234 -0.00138 1.90570 A15 1.90321 -0.00004 0.00020 -0.03082 -0.02778 1.87543 A16 1.91655 -0.00004 0.00005 -0.00926 -0.00852 1.90803 A17 1.92508 -0.00005 -0.00043 0.02239 0.01966 1.94474 A18 1.93395 -0.00010 -0.00111 0.03625 0.03148 1.96543 A19 1.87761 -0.00003 0.00052 -0.01746 -0.01568 1.86193 D1 2.95011 -0.00003 0.01356 -0.52486 -0.45680 2.49331 D2 -0.09118 -0.00018 0.00857 -0.39954 -0.34940 -0.44058 D3 -1.22639 0.00011 0.01202 -0.42560 -0.37096 -1.59735 D4 2.01551 -0.00004 0.00704 -0.30028 -0.26356 1.75195 D5 0.84460 -0.00015 0.01000 -0.42631 -0.37515 0.46945 D6 -2.19669 -0.00030 0.00501 -0.30099 -0.26775 -2.46444 D7 0.97684 -0.00026 0.06633 -2.09115 -1.81526 -0.83842 D8 -2.25593 -0.00011 0.07095 -2.20649 -1.91534 2.11192 D9 -3.05125 -0.00021 -0.02237 0.52440 0.44758 -2.60367 D10 0.12056 -0.00027 -0.02509 0.64152 0.55429 0.67485 D11 3.11015 -0.00001 -0.00268 0.14000 0.12254 -3.05050 D12 -1.06768 0.00006 -0.00260 0.14710 0.12883 -0.93885 D13 0.98559 -0.00002 -0.00183 0.10251 0.08986 1.07544 D14 -0.06263 0.00005 0.00011 0.02090 0.01968 -0.04295 D15 2.04273 0.00011 0.00019 0.02800 0.02597 2.06870 D16 -2.18719 0.00003 0.00096 -0.01659 -0.01301 -2.20020 Item Value Threshold Converged? Maximum Force 0.001324 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 2.848579 0.001800 NO RMS Displacement 0.935345 0.001200 NO Predicted change in Energy=-8.579847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375473 0.333195 0.053704 2 6 0 0.099533 -0.099748 1.422351 3 8 0 1.019667 0.554644 2.175219 4 6 0 2.278966 1.124756 2.066452 5 6 0 2.933723 0.979141 3.404157 6 1 0 3.883920 1.492185 3.391989 7 1 0 2.261020 1.406096 4.144934 8 1 0 3.031950 -0.077604 3.643773 9 8 0 2.707484 1.741087 1.155460 10 8 0 -0.156813 -1.178659 1.857610 11 1 0 -0.503422 -0.599329 -0.481599 12 1 0 -1.241101 0.966254 0.030677 13 1 0 0.429518 0.912757 -0.412068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512040 0.000000 3 O 2.548780 1.357088 0.000000 4 C 3.423999 2.581512 1.386611 0.000000 5 C 4.753268 3.622732 2.313892 1.496451 0.000000 6 H 5.534422 4.553604 3.250147 2.113748 1.079925 7 H 4.984012 3.788410 2.479053 2.097513 1.087921 8 H 4.966677 3.678896 2.570150 2.121460 1.088013 9 O 3.563797 3.203328 2.301365 1.180423 2.385033 10 O 2.363809 1.191307 2.118802 3.358922 4.074227 11 H 1.082830 2.058679 3.272634 4.148098 5.422604 12 H 1.072663 2.206902 3.143176 4.069444 5.367466 13 H 1.095831 2.121120 2.677793 3.099753 4.564978 6 7 8 9 10 6 H 0.000000 7 H 1.791129 0.000000 8 H 1.803742 1.745527 0.000000 9 O 2.539294 3.041135 3.099131 0.000000 10 O 5.080872 4.214111 3.817186 4.149955 0.000000 11 H 6.215133 5.750537 5.457998 4.297374 2.434678 12 H 6.151493 5.420833 5.692369 4.178137 3.018943 13 H 5.171024 4.935996 4.919686 2.886591 3.141535 11 12 13 11 H 0.000000 12 H 1.804896 0.000000 13 H 1.778093 1.729119 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.106715 -0.974557 0.103329 2 6 0 1.274808 0.288058 0.104182 3 8 0 -0.059864 0.346380 0.342791 4 6 0 -1.241321 -0.271426 -0.038217 5 6 0 -2.315641 0.766972 0.045021 6 1 0 -3.271363 0.305767 -0.155291 7 1 0 -2.281573 1.192252 1.045795 8 1 0 -2.088589 1.576082 -0.646037 9 8 0 -1.411946 -1.421329 -0.243177 10 8 0 1.705282 1.317293 -0.313646 11 1 0 2.818002 -0.814001 -0.697180 12 1 0 2.561256 -1.243391 1.036992 13 1 0 1.447123 -1.809741 -0.157916 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1319530 1.8030919 1.3919346 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.5761730021 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 7.76D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999078 -0.039983 0.011202 -0.010936 Ang= -4.92 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.695257999 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030608955 0.009973698 0.004637405 2 6 0.011296854 -0.030494391 -0.014768951 3 8 0.010231125 0.025768721 0.010650210 4 6 -0.013225164 0.006246747 0.015834599 5 6 -0.002492967 -0.003706997 -0.001438772 6 1 0.003201700 -0.000036543 0.001524520 7 1 0.000958304 0.001138332 0.001282698 8 1 0.002444441 -0.000017266 0.000394019 9 8 -0.002898155 -0.003132388 -0.020142762 10 8 -0.020535838 -0.006832400 -0.000242379 11 1 -0.007093754 0.001929459 -0.003062041 12 1 -0.011070984 0.000977194 0.005317493 13 1 -0.001424517 -0.001814166 0.000013959 ------------------------------------------------------------------- Cartesian Forces: Max 0.030608955 RMS 0.011137673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041686355 RMS 0.012179052 Search for a local minimum. Step number 14 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 14 13 DE= 2.75D-02 DEPred=-8.58D-04 R=-3.21D+01 Trust test=-3.21D+01 RLast= 2.91D+00 DXMaxT set to 3.05D-01 ITU= -1 1 1 1 1 1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98293. Iteration 1 RMS(Cart)= 0.29467356 RMS(Int)= 0.35590693 Iteration 2 RMS(Cart)= 0.19316428 RMS(Int)= 0.30757721 Iteration 3 RMS(Cart)= 0.09426206 RMS(Int)= 0.26403465 Iteration 4 RMS(Cart)= 0.11136490 RMS(Int)= 0.22312104 Iteration 5 RMS(Cart)= 0.11450277 RMS(Int)= 0.18191430 Iteration 6 RMS(Cart)= 0.11374688 RMS(Int)= 0.14067764 Iteration 7 RMS(Cart)= 0.11353667 RMS(Int)= 0.09946307 Iteration 8 RMS(Cart)= 0.11339699 RMS(Int)= 0.05830442 Iteration 9 RMS(Cart)= 0.11319728 RMS(Int)= 0.01761421 Iteration 10 RMS(Cart)= 0.04661302 RMS(Int)= 0.00087788 Iteration 11 RMS(Cart)= 0.00110597 RMS(Int)= 0.00001817 Iteration 12 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85734 -0.00654 -0.03018 0.00000 -0.03018 2.82716 R2 2.04625 0.00069 0.00317 0.00000 0.00317 2.04942 R3 2.02704 0.00940 0.02629 0.00000 0.02629 2.05333 R4 2.07082 -0.00201 -0.01261 0.00000 -0.01261 2.05821 R5 2.56452 0.01595 0.08580 0.00000 0.08580 2.65032 R6 2.25124 0.01052 -0.01366 0.00000 -0.01366 2.23758 R7 2.62032 -0.01052 -0.05262 0.00000 -0.05262 2.56770 R8 2.82788 0.00363 0.00110 0.00000 0.00110 2.82898 R9 2.23068 0.01286 0.02878 0.00000 0.02878 2.25945 R10 2.04076 0.00278 0.00751 0.00000 0.00751 2.04827 R11 2.05587 0.00073 0.00155 0.00000 0.00155 2.05742 R12 2.05605 0.00033 0.00027 0.00000 0.00027 2.05632 A1 1.81111 0.00875 0.08237 0.00000 0.08239 1.89351 A2 2.02855 -0.01164 -0.11429 0.00000 -0.11430 1.91424 A3 1.88115 0.00349 0.02873 0.00000 0.02876 1.90990 A4 1.98481 -0.00402 -0.05608 0.00000 -0.05609 1.92872 A5 1.90937 -0.00042 0.01804 0.00000 0.01809 1.92747 A6 1.84580 0.00436 0.04421 0.00000 0.04420 1.89000 A7 2.18595 -0.04134 -0.17219 0.00000 -0.17217 2.01378 A8 2.12050 0.00661 0.08721 0.00000 0.08723 2.20773 A9 1.96050 0.03581 0.09687 0.00000 0.09689 2.05739 A10 2.45044 -0.04169 -0.33702 0.00000 -0.33702 2.11342 A11 1.86214 0.01322 0.06807 0.00000 0.06810 1.93024 A12 2.22044 -0.02116 -0.06631 0.00000 -0.06628 2.15416 A13 2.19180 0.00893 0.00647 0.00000 0.00650 2.19830 A14 1.90570 0.00173 0.00136 0.00000 0.00136 1.90706 A15 1.87543 0.00175 0.02731 0.00000 0.02731 1.90274 A16 1.90803 0.00136 0.00837 0.00000 0.00838 1.91641 A17 1.94474 -0.00173 -0.01933 0.00000 -0.01933 1.92541 A18 1.96543 -0.00278 -0.03094 0.00000 -0.03094 1.93449 A19 1.86193 -0.00013 0.01541 0.00000 0.01542 1.87735 D1 2.49331 0.00982 0.44901 0.00000 0.44897 2.94228 D2 -0.44058 -0.00128 0.34343 0.00000 0.34341 -0.09717 D3 -1.59735 0.00385 0.36463 0.00000 0.36463 -1.23272 D4 1.75195 -0.00725 0.25906 0.00000 0.25906 2.01102 D5 0.46945 0.00464 0.36875 0.00000 0.36877 0.83822 D6 -2.46444 -0.00646 0.26318 0.00000 0.26321 -2.20123 D7 -0.83842 0.00022 1.78428 0.00000 1.78427 0.94585 D8 2.11192 0.00835 1.88265 0.00000 1.88266 -2.28861 D9 -2.60367 0.00059 -0.43994 0.00000 -0.43991 -3.04357 D10 0.67485 -0.00835 -0.54483 0.00000 -0.54487 0.12999 D11 -3.05050 -0.00342 -0.12045 0.00000 -0.12044 3.11225 D12 -0.93885 -0.00346 -0.12664 0.00000 -0.12662 -1.06547 D13 1.07544 -0.00197 -0.08832 0.00000 -0.08832 0.98713 D14 -0.04295 0.00230 -0.01934 0.00000 -0.01935 -0.06230 D15 2.06870 0.00226 -0.02552 0.00000 -0.02553 2.04316 D16 -2.20020 0.00375 0.01279 0.00000 0.01277 -2.18743 Item Value Threshold Converged? Maximum Force 0.041686 0.000450 NO RMS Force 0.012179 0.000300 NO Maximum Displacement 2.824873 0.001800 NO RMS Displacement 0.931712 0.001200 NO Predicted change in Energy=-1.469825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184608 0.133041 0.016729 2 6 0 -0.035501 -0.220724 1.453610 3 8 0 1.064593 -0.014669 2.298781 4 6 0 1.682925 1.193509 2.363711 5 6 0 2.901971 1.115319 3.229111 6 1 0 3.394015 2.081011 3.241923 7 1 0 2.604171 0.829369 4.236536 8 1 0 3.571900 0.344490 2.853469 9 8 0 1.267952 2.175658 1.822640 10 8 0 -0.996864 -0.737922 1.912222 11 1 0 -0.646510 -0.252465 -0.563604 12 1 0 0.253757 1.212351 -0.087908 13 1 0 1.121953 -0.304194 -0.324561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496070 0.000000 3 O 2.450296 1.402491 0.000000 4 C 2.979576 2.404439 1.358766 0.000000 5 C 4.320687 3.683227 2.349116 1.497032 0.000000 6 H 4.949420 4.500848 3.272247 2.118194 1.083897 7 H 4.913851 3.976838 2.614880 2.118670 1.088741 8 H 4.423297 3.910552 2.592926 2.128127 1.088159 9 O 2.933809 2.752785 2.250689 1.195650 2.402603 10 O 2.397362 1.184076 2.218587 3.333997 4.513271 11 H 1.084508 2.107959 3.343302 4.010771 5.370962 12 H 1.086573 2.124536 2.803447 2.837836 4.245594 13 H 1.089160 2.123337 2.639893 3.128036 4.220434 6 7 8 9 10 6 H 0.000000 7 H 1.783175 0.000000 8 H 1.788308 1.756269 0.000000 9 O 2.558020 3.069995 3.118327 0.000000 10 O 5.384636 4.563583 4.788650 3.691391 0.000000 11 H 6.021046 5.897341 5.461477 3.905779 2.547181 12 H 4.658709 4.936794 4.518291 2.367857 3.060741 13 H 4.855026 4.928036 4.064838 3.283512 3.111383 11 12 13 11 H 0.000000 12 H 1.783943 0.000000 13 H 1.785295 1.763427 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616795 -1.064462 -0.557983 2 6 0 1.243364 0.280475 -0.019543 3 8 0 -0.084218 0.671513 -0.246694 4 6 0 -1.122921 -0.118237 0.132301 5 6 0 -2.421551 0.456455 -0.341399 6 1 0 -3.231167 -0.204330 -0.053794 7 1 0 -2.558771 1.439458 0.106076 8 1 0 -2.394366 0.588101 -1.421224 9 8 0 -0.991229 -1.111410 0.784867 10 8 0 1.974004 1.066129 0.481406 11 1 0 2.694962 -1.168893 -0.505016 12 1 0 1.130022 -1.840539 0.026309 13 1 0 1.276740 -1.149041 -1.589234 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3282401 1.8589239 1.5912165 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.9026708070 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.65D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002133 -0.000208 0.001465 Ang= -0.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999131 0.038307 -0.010767 0.012423 Ang= 4.78 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722798015 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000543981 -0.000269273 0.000270283 2 6 0.000638750 -0.000072129 -0.000405224 3 8 -0.000294263 -0.001126809 0.000125772 4 6 0.000026073 0.001634651 -0.000082742 5 6 -0.000257406 0.000027380 -0.000103955 6 1 0.000290381 0.000163439 0.000112883 7 1 -0.000031581 -0.000156728 0.000283643 8 1 0.000212631 -0.000164547 -0.000096801 9 8 0.000257266 -0.000426296 -0.000151802 10 8 -0.000743413 -0.000049443 0.000415771 11 1 -0.000122143 -0.000163236 -0.000176479 12 1 0.000167456 0.000320052 -0.000049148 13 1 0.000400230 0.000282937 -0.000142202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634651 RMS 0.000421379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203427 RMS 0.000286426 Search for a local minimum. Step number 15 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 15 ITU= 0 -1 1 1 1 1 1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00060 0.00463 0.01010 0.01709 0.02679 Eigenvalues --- 0.04456 0.06995 0.07387 0.07515 0.09250 Eigenvalues --- 0.14694 0.15937 0.16114 0.16302 0.16643 Eigenvalues --- 0.19079 0.21803 0.24968 0.26959 0.30074 Eigenvalues --- 0.30333 0.31568 0.31982 0.32173 0.32209 Eigenvalues --- 0.32441 0.32740 0.34783 0.40132 0.45471 Eigenvalues --- 0.72399 0.96908 6.50085 RFO step: Lambda=-7.78664053D-04 EMin=-6.03390635D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12536253 RMS(Int)= 0.06200610 Iteration 2 RMS(Cart)= 0.11642958 RMS(Int)= 0.02055813 Iteration 3 RMS(Cart)= 0.05515262 RMS(Int)= 0.00122549 Iteration 4 RMS(Cart)= 0.00155985 RMS(Int)= 0.00006819 Iteration 5 RMS(Cart)= 0.00000123 RMS(Int)= 0.00006818 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82716 0.00012 0.00000 0.00597 0.00597 2.83313 R2 2.04942 0.00025 0.00000 -0.00245 -0.00245 2.04698 R3 2.05333 0.00033 0.00000 -0.00694 -0.00694 2.04639 R4 2.05821 0.00028 0.00000 0.00431 0.00431 2.06252 R5 2.65032 0.00020 0.00000 -0.02621 -0.02621 2.62411 R6 2.23758 0.00078 0.00000 0.00491 0.00491 2.24249 R7 2.56770 0.00120 0.00000 0.02385 0.02385 2.59155 R8 2.82898 0.00029 0.00000 -0.00041 -0.00041 2.82857 R9 2.25945 -0.00037 0.00000 -0.01075 -0.01075 2.24871 R10 2.04827 0.00028 0.00000 -0.00276 -0.00276 2.04551 R11 2.05742 0.00031 0.00000 -0.00067 -0.00067 2.05676 R12 2.05632 0.00027 0.00000 -0.00049 -0.00049 2.05584 A1 1.89351 0.00009 0.00000 -0.02355 -0.02370 1.86981 A2 1.91424 -0.00006 0.00000 0.03130 0.03132 1.94556 A3 1.90990 0.00024 0.00000 -0.00569 -0.00581 1.90410 A4 1.92872 0.00004 0.00000 0.02815 0.02815 1.95687 A5 1.92747 -0.00001 0.00000 -0.00977 -0.01007 1.91740 A6 1.89000 -0.00030 0.00000 -0.02006 -0.02003 1.86998 A7 2.01378 0.00009 0.00000 0.04621 0.04621 2.05999 A8 2.20773 0.00005 0.00000 -0.02130 -0.02130 2.18643 A9 2.05739 -0.00012 0.00000 -0.02471 -0.02471 2.03268 A10 2.11342 0.00003 0.00000 0.08961 0.08961 2.20303 A11 1.93024 -0.00032 0.00000 -0.02493 -0.02493 1.90531 A12 2.15416 0.00006 0.00000 0.01870 0.01870 2.17286 A13 2.19830 0.00027 0.00000 0.00625 0.00625 2.20455 A14 1.90706 0.00029 0.00000 0.00154 0.00154 1.90860 A15 1.90274 0.00003 0.00000 -0.00478 -0.00482 1.89792 A16 1.91641 -0.00003 0.00000 -0.00834 -0.00838 1.90803 A17 1.92541 -0.00009 0.00000 0.01079 0.01079 1.93620 A18 1.93449 -0.00015 0.00000 0.00927 0.00927 1.94376 A19 1.87735 -0.00006 0.00000 -0.00888 -0.00897 1.86838 D1 2.94228 0.00002 0.00000 -0.11636 -0.11623 2.82605 D2 -0.09717 -0.00019 0.00000 -0.11777 -0.11764 -0.21481 D3 -1.23272 0.00009 0.00000 -0.07762 -0.07761 -1.31033 D4 2.01102 -0.00011 0.00000 -0.07903 -0.07902 1.93200 D5 0.83822 -0.00017 0.00000 -0.08678 -0.08693 0.75129 D6 -2.20123 -0.00037 0.00000 -0.08819 -0.08834 -2.28957 D7 0.94585 -0.00034 0.00000 -0.49696 -0.49696 0.44889 D8 -2.28861 -0.00014 0.00000 -0.49593 -0.49593 -2.78454 D9 -3.04357 -0.00020 0.00000 0.08899 0.08899 -2.95458 D10 0.12999 -0.00032 0.00000 0.08819 0.08819 0.21817 D11 3.11225 -0.00005 0.00000 0.02921 0.02921 3.14146 D12 -1.06547 0.00003 0.00000 0.04041 0.04037 -1.02509 D13 0.98713 -0.00004 0.00000 0.02204 0.02208 1.00921 D14 -0.06230 0.00007 0.00000 0.03030 0.03030 -0.03201 D15 2.04316 0.00015 0.00000 0.04149 0.04146 2.08462 D16 -2.18743 0.00008 0.00000 0.02313 0.02317 -2.16426 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.768307 0.001800 NO RMS Displacement 0.263452 0.001200 NO Predicted change in Energy=-4.745398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097455 0.215850 0.045158 2 6 0 -0.014569 -0.265851 1.460467 3 8 0 0.984512 0.096670 2.354158 4 6 0 1.787205 1.205131 2.266401 5 6 0 2.893120 1.091611 3.268656 6 1 0 3.528821 1.965164 3.201903 7 1 0 2.457152 1.002870 4.261956 8 1 0 3.454118 0.178036 3.083743 9 8 0 1.596978 2.118158 1.527341 10 8 0 -0.839747 -1.016251 1.865661 11 1 0 -0.554973 -0.405656 -0.556023 12 1 0 -0.151046 1.266663 -0.036771 13 1 0 1.129947 0.102377 -0.289992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499228 0.000000 3 O 2.476399 1.388620 0.000000 4 C 2.961056 2.461647 1.371387 0.000000 5 C 4.355874 3.683328 2.338589 1.496813 0.000000 6 H 4.979900 4.534935 3.268554 2.118027 1.082435 7 H 4.895810 3.945554 2.574794 2.114706 1.088388 8 H 4.527871 3.855366 2.576407 2.121691 1.087902 9 O 2.839755 2.878377 2.268293 1.189964 2.401241 10 O 2.389696 1.186676 2.192064 3.463525 4.510629 11 H 1.083213 2.092323 3.330390 4.005809 5.362772 12 H 1.082900 2.146846 2.893944 3.010847 4.497047 13 H 1.091440 2.123586 2.648152 2.860629 4.092840 6 7 8 9 10 6 H 0.000000 7 H 1.788350 0.000000 8 H 1.792587 1.749994 0.000000 9 O 2.561168 3.076018 3.104099 0.000000 10 O 5.455159 4.548475 4.620317 3.984546 0.000000 11 H 6.034912 5.854038 5.446229 3.916751 2.513657 12 H 4.951599 5.035011 4.890800 2.495411 3.050451 13 H 4.627948 4.826240 4.097510 2.753941 3.126957 11 12 13 11 H 0.000000 12 H 1.797062 0.000000 13 H 1.779839 1.749464 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595531 -1.132600 -0.373637 2 6 0 1.267875 0.277894 0.014737 3 8 0 -0.062439 0.673882 -0.026779 4 6 0 -1.155860 -0.144546 0.096948 5 6 0 -2.388607 0.624645 -0.262398 6 1 0 -3.253744 -0.018697 -0.165887 7 1 0 -2.468609 1.485716 0.398469 8 1 0 -2.290935 1.008248 -1.275729 9 8 0 -1.113284 -1.274775 0.466790 10 8 0 2.063350 1.122093 0.265234 11 1 0 2.655885 -1.165158 -0.592588 12 1 0 1.318172 -1.832655 0.404610 13 1 0 1.024579 -1.399413 -1.264740 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3319507 1.8976588 1.4914292 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.9407800438 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.67D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 -0.018890 0.000561 0.014203 Ang= -2.71 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722643189 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006897458 -0.004345759 0.001662439 2 6 0.000635765 0.000774566 -0.001771559 3 8 0.002851998 0.001792813 0.002142484 4 6 -0.001642144 -0.005962828 0.002366757 5 6 -0.001659307 -0.000626608 -0.000202460 6 1 0.001211814 0.000542112 0.000372315 7 1 0.000195245 0.000638244 0.000702255 8 1 0.001061465 0.000073444 -0.000304784 9 8 -0.002112240 0.002351928 -0.004331942 10 8 -0.002288217 0.000133356 0.000165544 11 1 -0.002175024 0.001317086 -0.000980719 12 1 -0.001820210 0.001947437 0.000593046 13 1 -0.001156603 0.001364209 -0.000413376 ------------------------------------------------------------------- Cartesian Forces: Max 0.006897458 RMS 0.002222868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011605667 RMS 0.002413076 Search for a local minimum. Step number 16 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 16 15 DE= 1.55D-04 DEPred=-4.75D-04 R=-3.26D-01 Trust test=-3.26D-01 RLast= 7.66D-01 DXMaxT set to 1.53D-01 ITU= -1 0 -1 1 1 1 1 1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.45555. Iteration 1 RMS(Cart)= 0.11046204 RMS(Int)= 0.00896914 Iteration 2 RMS(Cart)= 0.01808015 RMS(Int)= 0.00013758 Iteration 3 RMS(Cart)= 0.00020605 RMS(Int)= 0.00001684 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83313 -0.00058 -0.00272 0.00000 -0.00272 2.83041 R2 2.04698 0.00110 0.00111 0.00000 0.00111 2.04809 R3 2.04639 0.00227 0.00316 0.00000 0.00316 2.04955 R4 2.06252 -0.00111 -0.00196 0.00000 -0.00196 2.06056 R5 2.62411 0.00010 0.01194 0.00000 0.01194 2.63605 R6 2.24249 0.00156 -0.00224 0.00000 -0.00224 2.24025 R7 2.59155 -0.00405 -0.01087 0.00000 -0.01087 2.58068 R8 2.82857 0.00093 0.00019 0.00000 0.00019 2.82876 R9 2.24871 0.00483 0.00490 0.00000 0.00490 2.25360 R10 2.04551 0.00113 0.00126 0.00000 0.00126 2.04676 R11 2.05676 0.00051 0.00030 0.00000 0.00030 2.05706 R12 2.05584 0.00053 0.00022 0.00000 0.00022 2.05606 A1 1.86981 0.00131 0.01079 0.00000 0.01083 1.88064 A2 1.94556 -0.00264 -0.01427 0.00000 -0.01427 1.93129 A3 1.90410 0.00251 0.00265 0.00000 0.00268 1.90677 A4 1.95687 -0.00125 -0.01282 0.00000 -0.01282 1.94405 A5 1.91740 0.00025 0.00459 0.00000 0.00466 1.92206 A6 1.86998 -0.00006 0.00912 0.00000 0.00911 1.87909 A7 2.05999 -0.00385 -0.02105 0.00000 -0.02105 2.03894 A8 2.18643 0.00112 0.00970 0.00000 0.00970 2.19613 A9 2.03268 0.00286 0.01126 0.00000 0.01126 2.04394 A10 2.20303 -0.01161 -0.04082 0.00000 -0.04082 2.16221 A11 1.90531 0.00307 0.01136 0.00000 0.01136 1.91666 A12 2.17286 -0.00399 -0.00852 0.00000 -0.00852 2.16434 A13 2.20455 0.00093 -0.00285 0.00000 -0.00285 2.20170 A14 1.90860 0.00069 -0.00070 0.00000 -0.00070 1.90790 A15 1.89792 0.00054 0.00220 0.00000 0.00221 1.90013 A16 1.90803 0.00043 0.00382 0.00000 0.00383 1.91186 A17 1.93620 -0.00079 -0.00491 0.00000 -0.00491 1.93129 A18 1.94376 -0.00097 -0.00422 0.00000 -0.00423 1.93954 A19 1.86838 0.00014 0.00409 0.00000 0.00411 1.87249 D1 2.82605 0.00254 0.05295 0.00000 0.05292 2.87897 D2 -0.21481 0.00079 0.05359 0.00000 0.05356 -0.16125 D3 -1.31033 0.00022 0.03536 0.00000 0.03535 -1.27498 D4 1.93200 -0.00153 0.03600 0.00000 0.03599 1.96799 D5 0.75129 0.00014 0.03960 0.00000 0.03963 0.79093 D6 -2.28957 -0.00161 0.04024 0.00000 0.04028 -2.24929 D7 0.44889 -0.00140 0.22639 0.00000 0.22639 0.67528 D8 -2.78454 0.00014 0.22592 0.00000 0.22592 -2.55861 D9 -2.95458 -0.00078 -0.04054 0.00000 -0.04054 -2.99512 D10 0.21817 -0.00110 -0.04017 0.00000 -0.04017 0.17800 D11 3.14146 -0.00020 -0.01331 0.00000 -0.01331 3.12815 D12 -1.02509 -0.00041 -0.01839 0.00000 -0.01838 -1.04348 D13 1.00921 0.00029 -0.01006 0.00000 -0.01007 0.99914 D14 -0.03201 0.00002 -0.01380 0.00000 -0.01380 -0.04581 D15 2.08462 -0.00019 -0.01889 0.00000 -0.01888 2.06574 D16 -2.16426 0.00051 -0.01055 0.00000 -0.01056 -2.17482 Item Value Threshold Converged? Maximum Force 0.011606 0.000450 NO RMS Force 0.002413 0.000300 NO Maximum Displacement 0.365423 0.001800 NO RMS Displacement 0.121889 0.001200 NO Predicted change in Energy=-3.479094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146524 0.181345 0.036178 2 6 0 -0.028213 -0.251705 1.459311 3 8 0 1.014821 0.039724 2.338517 4 6 0 1.732008 1.201546 2.310599 5 6 0 2.895807 1.102132 3.246781 6 1 0 3.466267 2.022017 3.208114 7 1 0 2.523248 0.923408 4.253853 8 1 0 3.510949 0.247410 2.973217 9 8 0 1.435139 2.153078 1.655893 10 8 0 -0.925278 -0.901445 1.881808 11 1 0 -0.594593 -0.337608 -0.560532 12 1 0 0.042328 1.257307 -0.051846 13 1 0 1.149964 -0.082434 -0.299237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497789 0.000000 3 O 2.464703 1.394939 0.000000 4 C 2.954244 2.436187 1.365638 0.000000 5 C 4.326011 3.684809 2.343451 1.496913 0.000000 6 H 4.946711 4.521009 3.270363 2.118104 1.083101 7 H 4.897781 3.962362 2.593214 2.116520 1.088549 8 H 4.466533 3.881584 2.583918 2.124634 1.088019 9 O 2.858625 2.821883 2.260289 1.192554 2.401866 10 O 2.393228 1.185492 2.204171 3.415787 4.525281 11 H 1.083803 2.099507 3.337226 4.003181 5.362031 12 H 1.084573 2.136747 2.853434 2.905043 4.364328 13 H 1.090401 2.123499 2.644037 2.966247 4.126185 6 7 8 9 10 6 H 0.000000 7 H 1.786001 0.000000 8 H 1.790643 1.752870 0.000000 9 O 2.559697 3.073348 3.110611 0.000000 10 O 5.439797 4.566073 4.710749 3.866875 0.000000 11 H 6.021720 5.872767 5.448404 3.903315 2.528297 12 H 4.789101 4.980512 4.711924 2.378802 3.055403 13 H 4.700584 4.860890 4.048704 2.983516 3.119994 11 12 13 11 H 0.000000 12 H 1.791140 0.000000 13 H 1.782377 1.755838 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586827 -1.106079 -0.468061 2 6 0 1.258750 0.278748 -0.001162 3 8 0 -0.070393 0.684912 -0.120594 4 6 0 -1.139941 -0.130665 0.115775 5 6 0 -2.403472 0.556278 -0.299370 6 1 0 -3.244562 -0.102444 -0.121154 7 1 0 -2.508346 1.476337 0.272847 8 1 0 -2.338573 0.834171 -1.349298 9 8 0 -1.057502 -1.211599 0.612737 10 8 0 2.040332 1.089818 0.368547 11 1 0 2.664133 -1.176026 -0.563714 12 1 0 1.202656 -1.845083 0.226622 13 1 0 1.112215 -1.281698 -1.433916 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3424996 1.8838257 1.5323158 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.4472324792 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.78D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.013147 -0.000564 0.009703 Ang= -1.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005935 -0.000878 -0.004487 Ang= 0.86 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722930437 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002281659 -0.002610630 0.000663643 2 6 0.000730317 0.001208891 -0.000909595 3 8 0.000979368 0.000346103 0.001171367 4 6 -0.000328895 -0.002936116 0.000709105 5 6 -0.001025222 -0.000321282 -0.000069710 6 1 0.000718924 0.000445230 0.000247573 7 1 0.000094798 0.000216767 0.000510229 8 1 0.000699012 0.000014058 -0.000253287 9 8 -0.000845616 0.001507913 -0.001794346 10 8 -0.001392143 -0.000266972 0.000315416 11 1 -0.000914313 0.000459664 -0.000639302 12 1 -0.000832894 0.000994059 0.000357602 13 1 -0.000164994 0.000942315 -0.000308695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002936116 RMS 0.001042250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003723461 RMS 0.000909944 Search for a local minimum. Step number 17 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 16 15 17 ITU= 0 -1 0 -1 1 1 1 1 1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00500 0.01242 0.01805 0.03013 Eigenvalues --- 0.04870 0.07083 0.07403 0.07555 0.09277 Eigenvalues --- 0.15217 0.16020 0.16193 0.16346 0.16729 Eigenvalues --- 0.19815 0.22594 0.25226 0.27396 0.30212 Eigenvalues --- 0.30796 0.32044 0.32186 0.32197 0.32340 Eigenvalues --- 0.32625 0.33618 0.35012 0.41282 0.48228 Eigenvalues --- 0.74303 0.98032 7.14267 RFO step: Lambda=-1.15823549D-04 EMin= 5.10768418D-04 Quartic linear search produced a step of -0.01535. Iteration 1 RMS(Cart)= 0.08987007 RMS(Int)= 0.00367746 Iteration 2 RMS(Cart)= 0.00564409 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00001724 RMS(Int)= 0.00001528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83041 -0.00010 -0.00005 0.00247 0.00242 2.83283 R2 2.04809 0.00076 0.00002 0.00172 0.00174 2.04983 R3 2.04955 0.00103 0.00006 -0.00050 -0.00044 2.04910 R4 2.06056 -0.00028 -0.00004 0.00256 0.00252 2.06308 R5 2.63605 0.00040 0.00022 -0.00263 -0.00241 2.63364 R6 2.24025 0.00131 -0.00004 0.00041 0.00037 2.24063 R7 2.58068 -0.00125 -0.00020 0.00641 0.00621 2.58689 R8 2.82876 0.00063 0.00000 0.00059 0.00059 2.82935 R9 2.25360 0.00240 0.00009 -0.00212 -0.00203 2.25157 R10 2.04676 0.00075 0.00002 0.00037 0.00040 2.04716 R11 2.05706 0.00040 0.00001 0.00013 0.00013 2.05719 R12 2.05606 0.00045 0.00000 0.00164 0.00164 2.05770 A1 1.88064 0.00062 0.00020 -0.00235 -0.00215 1.87849 A2 1.93129 -0.00140 -0.00026 0.00172 0.00146 1.93275 A3 1.90677 0.00135 0.00005 0.00137 0.00141 1.90819 A4 1.94405 -0.00049 -0.00024 0.00133 0.00109 1.94514 A5 1.92206 0.00005 0.00008 0.00511 0.00520 1.92726 A6 1.87909 -0.00010 0.00017 -0.00701 -0.00684 1.87225 A7 2.03894 -0.00067 -0.00039 0.01147 0.01109 2.05003 A8 2.19613 0.00007 0.00018 -0.00279 -0.00261 2.19352 A9 2.04394 0.00065 0.00021 -0.00864 -0.00843 2.03551 A10 2.16221 -0.00372 -0.00075 0.01642 0.01567 2.17788 A11 1.91666 0.00114 0.00021 -0.00589 -0.00573 1.91093 A12 2.16434 -0.00120 -0.00016 0.00615 0.00594 2.17028 A13 2.20170 0.00006 -0.00005 -0.00081 -0.00091 2.20079 A14 1.90790 0.00044 -0.00001 0.00013 0.00011 1.90801 A15 1.90013 0.00033 0.00004 -0.00534 -0.00530 1.89483 A16 1.91186 0.00023 0.00007 -0.00021 -0.00014 1.91171 A17 1.93129 -0.00045 -0.00009 0.00212 0.00203 1.93332 A18 1.93954 -0.00057 -0.00008 0.00110 0.00102 1.94056 A19 1.87249 0.00003 0.00007 0.00205 0.00212 1.87461 D1 2.87897 0.00089 0.00097 -0.01923 -0.01826 2.86071 D2 -0.16125 0.00030 0.00098 -0.01936 -0.01838 -0.17963 D3 -1.27498 -0.00017 0.00065 -0.01806 -0.01741 -1.29238 D4 1.96799 -0.00076 0.00066 -0.01819 -0.01753 1.95046 D5 0.79093 -0.00029 0.00073 -0.02477 -0.02405 0.76688 D6 -2.24929 -0.00089 0.00074 -0.02491 -0.02417 -2.27346 D7 0.67528 -0.00089 0.00415 -0.17662 -0.17247 0.50282 D8 -2.55861 -0.00037 0.00415 -0.17628 -0.17213 -2.73075 D9 -2.99512 -0.00043 -0.00074 0.01605 0.01528 -2.97985 D10 0.17800 -0.00051 -0.00074 0.03399 0.03329 0.21129 D11 3.12815 -0.00004 -0.00024 0.00737 0.00712 3.13527 D12 -1.04348 -0.00012 -0.00034 0.00677 0.00642 -1.03706 D13 0.99914 0.00024 -0.00018 0.00606 0.00587 1.00501 D14 -0.04581 0.00001 -0.00025 -0.01089 -0.01114 -0.05694 D15 2.06574 -0.00007 -0.00035 -0.01150 -0.01183 2.05391 D16 -2.17482 0.00029 -0.00019 -0.01221 -0.01239 -2.18721 Item Value Threshold Converged? Maximum Force 0.003723 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.256796 0.001800 NO RMS Displacement 0.091647 0.001200 NO Predicted change in Energy=-5.799035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116428 0.211314 0.048534 2 6 0 -0.019495 -0.271859 1.461079 3 8 0 0.995450 0.063388 2.355393 4 6 0 1.772961 1.186752 2.268884 5 6 0 2.892236 1.097019 3.259267 6 1 0 3.509342 1.984200 3.184087 7 1 0 2.465930 1.006677 4.256861 8 1 0 3.473835 0.195980 3.070730 9 8 0 1.545284 2.108063 1.548485 10 8 0 -0.866185 -0.996663 1.865595 11 1 0 -0.575771 -0.358819 -0.561739 12 1 0 -0.083225 1.275265 -0.014228 13 1 0 1.142181 0.053456 -0.290290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499072 0.000000 3 O 2.473087 1.393665 0.000000 4 C 2.936926 2.448060 1.368925 0.000000 5 C 4.335711 3.685849 2.341619 1.497226 0.000000 6 H 4.948402 4.528935 3.270460 2.118617 1.083311 7 H 4.884954 3.953276 2.582187 2.112980 1.088620 8 H 4.517309 3.874687 2.582959 2.125455 1.088887 9 O 2.808761 2.849597 2.265859 1.191481 2.400680 10 O 2.393000 1.185688 2.197565 3.448918 4.522339 11 H 1.084723 2.099713 3.340157 3.989706 5.361587 12 H 1.084339 2.138734 2.871809 2.943783 4.427291 13 H 1.091737 2.126644 2.649768 2.869080 4.092807 6 7 8 9 10 6 H 0.000000 7 H 1.787485 0.000000 8 H 1.792161 1.754995 0.000000 9 O 2.558918 3.065280 3.113294 0.000000 10 O 5.456116 4.564484 4.659455 3.943991 0.000000 11 H 6.017400 5.859644 5.468266 3.877812 2.526487 12 H 4.861928 4.981218 4.830579 2.405756 3.050969 13 H 4.626286 4.830893 4.093090 2.786574 3.127959 11 12 13 11 H 0.000000 12 H 1.792373 0.000000 13 H 1.787460 1.752325 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575918 -1.130655 -0.394230 2 6 0 1.265587 0.279463 0.008856 3 8 0 -0.065007 0.688673 -0.057232 4 6 0 -1.144967 -0.138802 0.094181 5 6 0 -2.396080 0.602578 -0.261851 6 1 0 -3.248172 -0.056488 -0.147254 7 1 0 -2.485453 1.466757 0.394121 8 1 0 -2.320845 0.974683 -1.282416 9 8 0 -1.083318 -1.256938 0.501120 10 8 0 2.063872 1.110520 0.288037 11 1 0 2.645687 -1.196769 -0.561105 12 1 0 1.249750 -1.828716 0.368734 13 1 0 1.031911 -1.373017 -1.309219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3483426 1.9031568 1.5050678 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.3226318904 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.67D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004086 -0.000497 0.003733 Ang= -0.64 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.722960900 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003270674 -0.002918434 0.000859295 2 6 0.002391160 0.000392177 -0.001386403 3 8 0.001457711 0.001336307 -0.000160930 4 6 -0.001927617 -0.003006463 0.003756036 5 6 -0.000557674 -0.000928348 -0.000984622 6 1 0.000709853 0.000230821 0.000305834 7 1 0.000362987 0.000239201 0.000570324 8 1 0.000411926 0.000439249 0.000158949 9 8 -0.000618812 0.001460713 -0.003149725 10 8 -0.002397266 0.000008489 0.000312923 11 1 -0.000559205 0.000641758 -0.000097625 12 1 -0.000985279 0.001040899 0.000169143 13 1 -0.001558460 0.001063630 -0.000353200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003756036 RMS 0.001493787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003152515 RMS 0.001077287 Search for a local minimum. Step number 18 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -3.05D-05 DEPred=-5.80D-05 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 2.5687D-01 7.6136D-01 Trust test= 5.25D-01 RLast= 2.54D-01 DXMaxT set to 2.57D-01 ITU= 1 0 -1 0 -1 1 1 1 1 1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00488 0.01100 0.01775 0.03878 Eigenvalues --- 0.04509 0.07139 0.07450 0.07561 0.09205 Eigenvalues --- 0.15718 0.16004 0.16142 0.16380 0.16662 Eigenvalues --- 0.20800 0.21984 0.25126 0.27313 0.30263 Eigenvalues --- 0.31004 0.31951 0.32187 0.32204 0.32331 Eigenvalues --- 0.32637 0.33851 0.36184 0.43646 0.49176 Eigenvalues --- 0.73101 0.97210 6.90116 RFO step: Lambda=-1.11147370D-04 EMin= 2.02041741D-03 Quartic linear search produced a step of -0.31655. Iteration 1 RMS(Cart)= 0.02045674 RMS(Int)= 0.00026662 Iteration 2 RMS(Cart)= 0.00030910 RMS(Int)= 0.00001675 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83283 -0.00059 -0.00077 -0.00115 -0.00192 2.83092 R2 2.04983 0.00007 -0.00055 0.00043 -0.00012 2.04971 R3 2.04910 0.00119 0.00014 0.00107 0.00121 2.05031 R4 2.06308 -0.00151 -0.00080 -0.00133 -0.00213 2.06095 R5 2.63364 0.00014 0.00076 -0.00076 0.00000 2.63365 R6 2.24063 0.00181 -0.00012 0.00033 0.00022 2.24084 R7 2.58689 -0.00224 -0.00197 0.00251 0.00054 2.58743 R8 2.82935 0.00072 -0.00019 0.00060 0.00041 2.82976 R9 2.25157 0.00315 0.00064 0.00035 0.00099 2.25256 R10 2.04716 0.00057 -0.00013 0.00039 0.00027 2.04743 R11 2.05719 0.00036 -0.00004 0.00009 0.00005 2.05724 R12 2.05770 -0.00017 -0.00052 0.00012 -0.00040 2.05729 A1 1.87849 0.00013 0.00068 -0.00194 -0.00126 1.87723 A2 1.93275 -0.00115 -0.00046 -0.00320 -0.00366 1.92908 A3 1.90819 0.00205 -0.00045 0.00786 0.00741 1.91560 A4 1.94514 -0.00052 -0.00035 -0.00040 -0.00076 1.94438 A5 1.92726 -0.00016 -0.00165 0.00148 -0.00017 1.92709 A6 1.87225 -0.00029 0.00217 -0.00354 -0.00137 1.87088 A7 2.05003 -0.00005 -0.00351 0.00420 0.00062 2.05065 A8 2.19352 -0.00071 0.00083 -0.00200 -0.00124 2.19228 A9 2.03551 0.00085 0.00267 -0.00040 0.00220 2.03771 A10 2.17788 -0.00311 -0.00496 -0.00234 -0.00730 2.17058 A11 1.91093 0.00147 0.00182 -0.00137 0.00044 1.91137 A12 2.17028 -0.00176 -0.00188 0.00074 -0.00114 2.16914 A13 2.20079 0.00035 0.00029 0.00087 0.00115 2.20195 A14 1.90801 0.00047 -0.00004 -0.00135 -0.00139 1.90663 A15 1.89483 0.00068 0.00168 -0.00111 0.00057 1.89540 A16 1.91171 0.00049 0.00004 0.00061 0.00065 1.91237 A17 1.93332 -0.00063 -0.00064 0.00083 0.00019 1.93350 A18 1.94056 -0.00070 -0.00032 -0.00032 -0.00065 1.93991 A19 1.87461 -0.00027 -0.00067 0.00138 0.00071 1.87532 D1 2.86071 0.00127 0.00578 0.02865 0.03442 2.89514 D2 -0.17963 0.00003 0.00582 0.00675 0.01257 -0.16706 D3 -1.29238 0.00001 0.00551 0.02494 0.03045 -1.26193 D4 1.95046 -0.00123 0.00555 0.00304 0.00860 1.95906 D5 0.76688 0.00022 0.00761 0.02353 0.03113 0.79801 D6 -2.27346 -0.00102 0.00765 0.00163 0.00928 -2.26418 D7 0.50282 -0.00067 0.05459 -0.05774 -0.00317 0.49965 D8 -2.73075 0.00036 0.05449 -0.03798 0.01653 -2.71422 D9 -2.97985 0.00007 -0.00484 -0.00860 -0.01343 -2.99328 D10 0.21129 -0.00093 -0.01054 -0.01358 -0.02412 0.18717 D11 3.13527 -0.00053 -0.00225 -0.01025 -0.01250 3.12277 D12 -1.03706 -0.00061 -0.00203 -0.01073 -0.01276 -1.04982 D13 1.00501 -0.00028 -0.00186 -0.00937 -0.01123 0.99378 D14 -0.05694 0.00042 0.00353 -0.00516 -0.00164 -0.05858 D15 2.05391 0.00034 0.00374 -0.00564 -0.00190 2.05201 D16 -2.18721 0.00068 0.00392 -0.00428 -0.00037 -2.18757 Item Value Threshold Converged? Maximum Force 0.003153 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.055152 0.001800 NO RMS Displacement 0.020469 0.001200 NO Predicted change in Energy=-6.870350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117925 0.214507 0.050991 2 6 0 -0.009664 -0.284719 1.457642 3 8 0 1.005810 0.047002 2.352670 4 6 0 1.773306 1.177590 2.266317 5 6 0 2.888594 1.102348 3.262717 6 1 0 3.503959 1.990009 3.177563 7 1 0 2.458678 1.024584 4.259851 8 1 0 3.473357 0.200800 3.088149 9 8 0 1.545324 2.089504 1.533304 10 8 0 -0.862751 -1.003037 1.860620 11 1 0 -0.597995 -0.329634 -0.555524 12 1 0 -0.059708 1.284031 0.009265 13 1 0 1.132136 0.041789 -0.310908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498056 0.000000 3 O 2.472675 1.393665 0.000000 4 C 2.928393 2.443622 1.369211 0.000000 5 C 4.333595 3.685397 2.342395 1.497445 0.000000 6 H 4.938935 4.525269 3.270546 2.117912 1.083452 7 H 4.883631 3.957191 2.589175 2.113604 1.088646 8 H 4.525863 3.876302 2.579413 2.125958 1.088673 9 O 2.783942 2.839128 2.265889 1.192003 2.402024 10 O 2.391421 1.185803 2.199140 3.445072 4.524501 11 H 1.084662 2.097853 3.342400 3.982158 5.365243 12 H 1.084978 2.135715 2.856067 2.909563 4.394365 13 H 1.090609 2.130278 2.666577 2.888466 4.120767 6 7 8 9 10 6 H 0.000000 7 H 1.787737 0.000000 8 H 1.791703 1.755300 0.000000 9 O 2.559245 3.066322 3.114813 0.000000 10 O 5.455347 4.571591 4.664535 3.933163 0.000000 11 H 6.011880 5.862166 5.489410 3.848279 2.522165 12 H 4.820398 4.947430 4.809934 2.355337 3.050094 13 H 4.646561 4.859777 4.130398 2.786571 3.128382 11 12 13 11 H 0.000000 12 H 1.792388 0.000000 13 H 1.786378 1.751048 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570899 -1.131028 -0.383976 2 6 0 1.262994 0.283684 0.000674 3 8 0 -0.067010 0.694306 -0.068482 4 6 0 -1.142208 -0.137813 0.093582 5 6 0 -2.400451 0.598204 -0.249118 6 1 0 -3.246340 -0.069583 -0.137764 7 1 0 -2.494078 1.454495 0.416577 8 1 0 -2.333501 0.981096 -1.266036 9 8 0 -1.069269 -1.259709 0.489688 10 8 0 2.062754 1.110816 0.287669 11 1 0 2.644645 -1.207645 -0.516979 12 1 0 1.216160 -1.818065 0.377153 13 1 0 1.053906 -1.381877 -1.310918 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3589550 1.9103361 1.5068277 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.5290206804 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.63D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 -0.000304 -0.000762 Ang= 0.09 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723011310 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001847228 -0.002654032 -0.000058783 2 6 0.001003302 0.001836489 -0.000947907 3 8 0.001508422 0.001436108 -0.000157888 4 6 -0.001242651 -0.003442922 0.002387803 5 6 -0.000822219 -0.000390515 -0.000933826 6 1 0.000646646 0.000204949 0.000439403 7 1 0.000400005 0.000261889 0.000577903 8 1 0.000322563 0.000297083 0.000063334 9 8 0.000140588 0.001638855 -0.001374075 10 8 -0.001557243 -0.000673414 0.000409815 11 1 -0.000423639 0.000398012 -0.000235314 12 1 -0.001107655 0.000248741 -0.000098881 13 1 -0.000715347 0.000838756 -0.000071583 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442922 RMS 0.001164260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002329049 RMS 0.000829019 Search for a local minimum. Step number 19 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 18 19 DE= -5.04D-05 DEPred=-6.87D-05 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 4.3200D-01 2.1313D-01 Trust test= 7.34D-01 RLast= 7.10D-02 DXMaxT set to 2.57D-01 ITU= 1 1 0 -1 0 -1 1 1 1 1 1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00482 0.01035 0.01793 0.04210 Eigenvalues --- 0.04448 0.07085 0.07460 0.07556 0.09093 Eigenvalues --- 0.15841 0.16008 0.16296 0.16442 0.16726 Eigenvalues --- 0.21376 0.21893 0.25348 0.27383 0.30268 Eigenvalues --- 0.31012 0.31916 0.32195 0.32212 0.32426 Eigenvalues --- 0.32605 0.34292 0.36409 0.45212 0.70819 Eigenvalues --- 0.76599 0.97224 6.69159 RFO step: Lambda=-2.77096106D-05 EMin= 1.70834990D-03 Quartic linear search produced a step of -0.20995. Iteration 1 RMS(Cart)= 0.01769765 RMS(Int)= 0.00015048 Iteration 2 RMS(Cart)= 0.00018746 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83092 0.00002 0.00040 -0.00055 -0.00015 2.83077 R2 2.04971 0.00021 0.00002 0.00060 0.00063 2.05034 R3 2.05031 0.00044 -0.00025 0.00080 0.00055 2.05086 R4 2.06095 -0.00078 0.00045 -0.00105 -0.00061 2.06035 R5 2.63365 0.00134 0.00000 0.00138 0.00138 2.63503 R6 2.24084 0.00167 -0.00005 0.00004 -0.00001 2.24083 R7 2.58743 -0.00158 -0.00011 -0.00097 -0.00108 2.58635 R8 2.82976 0.00049 -0.00009 0.00056 0.00047 2.83023 R9 2.25256 0.00207 -0.00021 0.00057 0.00037 2.25292 R10 2.04743 0.00050 -0.00006 0.00040 0.00034 2.04777 R11 2.05724 0.00035 -0.00001 0.00045 0.00044 2.05769 R12 2.05729 -0.00008 0.00008 0.00006 0.00014 2.05744 A1 1.87723 0.00019 0.00026 -0.00055 -0.00029 1.87694 A2 1.92908 -0.00054 0.00077 -0.00151 -0.00075 1.92834 A3 1.91560 0.00116 -0.00156 0.00426 0.00270 1.91831 A4 1.94438 -0.00067 0.00016 -0.00626 -0.00610 1.93828 A5 1.92709 -0.00002 0.00004 0.00504 0.00507 1.93216 A6 1.87088 -0.00009 0.00029 -0.00079 -0.00051 1.87038 A7 2.05065 0.00211 -0.00013 0.00460 0.00449 2.05514 A8 2.19228 -0.00138 0.00026 -0.00328 -0.00300 2.18928 A9 2.03771 -0.00074 -0.00046 -0.00112 -0.00157 2.03614 A10 2.17058 0.00233 0.00153 0.00330 0.00483 2.17542 A11 1.91137 0.00056 -0.00009 0.00043 0.00033 1.91171 A12 2.16914 0.00019 0.00024 0.00126 0.00150 2.17064 A13 2.20195 -0.00074 -0.00024 -0.00184 -0.00209 2.19986 A14 1.90663 0.00063 0.00029 -0.00063 -0.00034 1.90628 A15 1.89540 0.00074 -0.00012 -0.00051 -0.00063 1.89476 A16 1.91237 0.00022 -0.00014 0.00136 0.00122 1.91359 A17 1.93350 -0.00073 -0.00004 -0.00153 -0.00157 1.93193 A18 1.93991 -0.00060 0.00014 -0.00073 -0.00060 1.93932 A19 1.87532 -0.00024 -0.00015 0.00212 0.00197 1.87729 D1 2.89514 0.00017 -0.00723 0.01446 0.00724 2.90237 D2 -0.16706 0.00034 -0.00264 0.01127 0.00863 -0.15843 D3 -1.26193 -0.00086 -0.00639 0.00552 -0.00087 -1.26280 D4 1.95906 -0.00070 -0.00181 0.00233 0.00053 1.95958 D5 0.79801 -0.00058 -0.00654 0.00626 -0.00028 0.79773 D6 -2.26418 -0.00042 -0.00195 0.00307 0.00111 -2.26307 D7 0.49965 0.00023 0.00067 -0.02567 -0.02500 0.47465 D8 -2.71422 0.00003 -0.00347 -0.02290 -0.02637 -2.74059 D9 -2.99328 0.00016 0.00282 -0.00264 0.00017 -2.99311 D10 0.18717 -0.00013 0.00506 0.00150 0.00657 0.19374 D11 3.12277 -0.00019 0.00262 -0.01210 -0.00947 3.11330 D12 -1.04982 -0.00025 0.00268 -0.01466 -0.01198 -1.06179 D13 0.99378 0.00000 0.00236 -0.01165 -0.00929 0.98449 D14 -0.05858 0.00013 0.00034 -0.01625 -0.01591 -0.07449 D15 2.05201 0.00007 0.00040 -0.01881 -0.01841 2.03360 D16 -2.18757 0.00032 0.00008 -0.01580 -0.01573 -2.20330 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.048595 0.001800 NO RMS Displacement 0.017737 0.001200 NO Predicted change in Energy=-1.757586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110858 0.216981 0.049314 2 6 0 -0.004839 -0.288726 1.454596 3 8 0 1.006985 0.050518 2.352072 4 6 0 1.782238 1.174801 2.261837 5 6 0 2.889044 1.101949 3.268197 6 1 0 3.516138 1.980561 3.173063 7 1 0 2.449897 1.048597 4.263167 8 1 0 3.464580 0.190735 3.113864 9 8 0 1.564234 2.085154 1.523553 10 8 0 -0.847418 -1.020969 1.854596 11 1 0 -0.605437 -0.329781 -0.554989 12 1 0 -0.082297 1.284290 0.012629 13 1 0 1.124989 0.060666 -0.319241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497979 0.000000 3 O 2.476580 1.394395 0.000000 4 C 2.933630 2.446874 1.368639 0.000000 5 C 4.343120 3.687504 2.342421 1.497694 0.000000 6 H 4.946104 4.527700 3.270312 2.118016 1.083631 7 H 4.890730 3.962604 2.594309 2.113532 1.088880 8 H 4.543084 3.875555 2.576774 2.127114 1.088748 9 O 2.788504 2.846411 2.266433 1.192196 2.401166 10 O 2.389530 1.185799 2.198721 3.449977 4.523957 11 H 1.084993 2.097817 3.345974 3.987388 5.373826 12 H 1.085267 2.135334 2.860372 2.923597 4.411445 13 H 1.090288 2.131920 2.673938 2.887081 4.131087 6 7 8 9 10 6 H 0.000000 7 H 1.787108 0.000000 8 H 1.791547 1.756817 0.000000 9 O 2.557685 3.060120 3.119172 0.000000 10 O 5.457852 4.577838 4.652667 3.946347 0.000000 11 H 6.018590 5.869380 5.504223 3.854831 2.518412 12 H 4.839615 4.953245 4.836721 2.373887 3.048356 13 H 4.647556 4.871330 4.156540 2.772613 3.128241 11 12 13 11 H 0.000000 12 H 1.789160 0.000000 13 H 1.789524 1.750695 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577837 -1.132057 -0.372207 2 6 0 1.264123 0.283949 0.002563 3 8 0 -0.067713 0.692209 -0.059690 4 6 0 -1.144241 -0.139875 0.088279 5 6 0 -2.401239 0.603763 -0.243458 6 1 0 -3.247278 -0.067201 -0.152445 7 1 0 -2.499563 1.442378 0.444087 8 1 0 -2.330397 1.011249 -1.250587 9 8 0 -1.076297 -1.266469 0.472337 10 8 0 2.063527 1.116075 0.275764 11 1 0 2.652307 -1.205031 -0.504113 12 1 0 1.232330 -1.814227 0.397905 13 1 0 1.057581 -1.396366 -1.293186 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3607821 1.9087430 1.5006754 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.3710287394 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.62D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000819 0.000329 -0.000110 Ang= -0.10 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723031455 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001453190 -0.001631413 0.000088243 2 6 0.001382643 0.001357071 -0.000899568 3 8 0.001139520 0.000940276 -0.000741085 4 6 -0.001515441 -0.002362966 0.002771752 5 6 -0.000582307 -0.000493663 -0.001096219 6 1 0.000550980 0.000152346 0.000421401 7 1 0.000455806 0.000148776 0.000435176 8 1 0.000192954 0.000299662 0.000208544 9 8 -0.000000317 0.001009688 -0.001787554 10 8 -0.001704244 -0.000561828 0.000740081 11 1 0.000075946 0.000091013 -0.000103936 12 1 -0.000714583 0.000396109 0.000131825 13 1 -0.000734148 0.000654930 -0.000168660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771752 RMS 0.001015339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001876770 RMS 0.000612613 Search for a local minimum. Step number 20 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -2.01D-05 DEPred=-1.76D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 4.3200D-01 1.5870D-01 Trust test= 1.15D+00 RLast= 5.29D-02 DXMaxT set to 2.57D-01 ITU= 1 1 1 0 -1 0 -1 1 1 1 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00151 0.00430 0.01186 0.01740 0.04464 Eigenvalues --- 0.05992 0.07022 0.07488 0.07633 0.09369 Eigenvalues --- 0.15832 0.16012 0.16281 0.16666 0.16799 Eigenvalues --- 0.21617 0.22202 0.25375 0.27822 0.30263 Eigenvalues --- 0.30953 0.32081 0.32184 0.32269 0.32458 Eigenvalues --- 0.32703 0.34324 0.36926 0.45905 0.64291 Eigenvalues --- 0.77552 0.97566 6.07010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-9.75377785D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10069 -0.10069 Iteration 1 RMS(Cart)= 0.02312182 RMS(Int)= 0.00024813 Iteration 2 RMS(Cart)= 0.00029097 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83077 -0.00010 -0.00001 -0.00078 -0.00080 2.82997 R2 2.05034 -0.00004 0.00006 -0.00047 -0.00040 2.04994 R3 2.05086 0.00052 0.00006 0.00021 0.00026 2.05112 R4 2.06035 -0.00072 -0.00006 -0.00072 -0.00078 2.05957 R5 2.63503 0.00024 0.00014 -0.00011 0.00003 2.63505 R6 2.24083 0.00181 0.00000 0.00022 0.00022 2.24106 R7 2.58635 -0.00160 -0.00011 0.00018 0.00008 2.58643 R8 2.83023 0.00043 0.00005 0.00012 0.00016 2.83040 R9 2.25292 0.00188 0.00004 -0.00035 -0.00032 2.25261 R10 2.04777 0.00041 0.00003 -0.00021 -0.00018 2.04759 R11 2.05769 0.00021 0.00004 -0.00011 -0.00007 2.05762 R12 2.05744 -0.00018 0.00001 -0.00057 -0.00056 2.05688 A1 1.87694 0.00010 -0.00003 -0.00145 -0.00147 1.87547 A2 1.92834 -0.00066 -0.00008 0.00097 0.00089 1.92923 A3 1.91831 0.00110 0.00027 0.00135 0.00162 1.91992 A4 1.93828 -0.00019 -0.00061 0.00003 -0.00059 1.93769 A5 1.93216 -0.00024 0.00051 0.00094 0.00145 1.93360 A6 1.87038 -0.00010 -0.00005 -0.00176 -0.00181 1.86857 A7 2.05514 0.00067 0.00045 0.00267 0.00312 2.05825 A8 2.18928 -0.00038 -0.00030 -0.00073 -0.00103 2.18825 A9 2.03614 -0.00028 -0.00016 -0.00163 -0.00179 2.03435 A10 2.17542 0.00032 0.00049 0.00367 0.00416 2.17957 A11 1.91171 0.00071 0.00003 -0.00049 -0.00046 1.91125 A12 2.17064 -0.00053 0.00015 0.00049 0.00064 2.17128 A13 2.19986 -0.00015 -0.00021 0.00012 -0.00009 2.19977 A14 1.90628 0.00059 -0.00003 0.00021 0.00017 1.90646 A15 1.89476 0.00071 -0.00006 -0.00014 -0.00021 1.89456 A16 1.91359 0.00028 0.00012 0.00024 0.00037 1.91395 A17 1.93193 -0.00067 -0.00016 -0.00095 -0.00111 1.93082 A18 1.93932 -0.00052 -0.00006 0.00086 0.00080 1.94011 A19 1.87729 -0.00036 0.00020 -0.00023 -0.00003 1.87725 D1 2.90237 0.00010 0.00073 0.00025 0.00098 2.90335 D2 -0.15843 -0.00007 0.00087 -0.00446 -0.00359 -0.16202 D3 -1.26280 -0.00047 -0.00009 -0.00005 -0.00013 -1.26293 D4 1.95958 -0.00064 0.00005 -0.00476 -0.00471 1.95488 D5 0.79773 -0.00031 -0.00003 -0.00079 -0.00082 0.79691 D6 -2.26307 -0.00048 0.00011 -0.00550 -0.00539 -2.26846 D7 0.47465 -0.00007 -0.00252 -0.02812 -0.03064 0.44401 D8 -2.74059 0.00008 -0.00266 -0.02381 -0.02646 -2.76705 D9 -2.99311 0.00022 0.00002 -0.00291 -0.00289 -2.99600 D10 0.19374 -0.00045 0.00066 -0.00580 -0.00514 0.18860 D11 3.11330 -0.00035 -0.00095 -0.01432 -0.01527 3.09803 D12 -1.06179 -0.00038 -0.00121 -0.01544 -0.01665 -1.07844 D13 0.98449 -0.00025 -0.00094 -0.01566 -0.01660 0.96789 D14 -0.07449 0.00032 -0.00160 -0.01135 -0.01295 -0.08744 D15 2.03360 0.00029 -0.00185 -0.01247 -0.01432 2.01928 D16 -2.20330 0.00042 -0.00158 -0.01269 -0.01428 -2.21758 Item Value Threshold Converged? Maximum Force 0.001877 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.060929 0.001800 NO RMS Displacement 0.023156 0.001200 NO Predicted change in Energy=-7.648946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102127 0.223554 0.050146 2 6 0 0.001775 -0.295747 1.451194 3 8 0 1.009749 0.051182 2.350084 4 6 0 1.791892 1.170351 2.255245 5 6 0 2.888038 1.102225 3.273660 6 1 0 3.530044 1.968354 3.165498 7 1 0 2.438703 1.079230 4.265201 8 1 0 3.449548 0.178556 3.146107 9 8 0 1.588019 2.072848 1.503668 10 8 0 -0.829280 -1.042528 1.848764 11 1 0 -0.608403 -0.330501 -0.553937 12 1 0 -0.109683 1.287730 0.022416 13 1 0 1.116444 0.089519 -0.325387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497558 0.000000 3 O 2.478549 1.394409 0.000000 4 C 2.934994 2.449584 1.368679 0.000000 5 C 4.350219 3.688661 2.342147 1.497781 0.000000 6 H 4.949784 4.529203 3.269913 2.118146 1.083536 7 H 4.894738 3.968352 2.601243 2.113432 1.088846 8 H 4.559849 3.871025 2.569532 2.127232 1.088452 9 O 2.782173 2.851169 2.266704 1.192029 2.401048 10 O 2.388621 1.185915 2.197624 3.454360 4.522029 11 H 1.084779 2.096205 3.346257 3.988167 5.378503 12 H 1.085405 2.135704 2.863603 2.935182 4.426210 13 H 1.089875 2.132407 2.677873 2.878210 4.137301 6 7 8 9 10 6 H 0.000000 7 H 1.786313 0.000000 8 H 1.791712 1.756529 0.000000 9 O 2.558136 3.055652 3.122697 0.000000 10 O 5.459204 4.584838 4.634923 3.958281 0.000000 11 H 6.020438 5.873354 5.515109 3.851505 2.515698 12 H 4.856936 4.953683 4.863727 2.385940 3.046879 13 H 4.641311 4.878668 4.183608 2.738872 3.129585 11 12 13 11 H 0.000000 12 H 1.788736 0.000000 13 H 1.789902 1.749304 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581234 -1.134837 -0.353448 2 6 0 1.264994 0.284936 0.002807 3 8 0 -0.067927 0.690736 -0.052187 4 6 0 -1.145784 -0.141720 0.083912 5 6 0 -2.401723 0.610409 -0.232734 6 1 0 -3.247606 -0.063505 -0.166619 7 1 0 -2.505362 1.427157 0.479844 8 1 0 -2.325430 1.048926 -1.226016 9 8 0 -1.079751 -1.275347 0.446490 10 8 0 2.064075 1.122508 0.260369 11 1 0 2.654818 -1.204016 -0.492659 12 1 0 1.246000 -1.807612 0.429556 13 1 0 1.054071 -1.416850 -1.264708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3631928 1.9115371 1.4951800 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.3333765811 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.56D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000890 0.000126 -0.000049 Ang= -0.10 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723043484 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001559970 -0.001420312 0.000000167 2 6 0.001348068 0.001541905 -0.000496725 3 8 0.001085177 0.000776837 -0.000687276 4 6 -0.001437615 -0.002544427 0.002603270 5 6 -0.000724901 -0.000450337 -0.001078078 6 1 0.000584155 0.000221199 0.000416920 7 1 0.000412204 0.000148524 0.000496531 8 1 0.000281674 0.000188046 0.000163059 9 8 -0.000081089 0.001222426 -0.001908826 10 8 -0.001706860 -0.000642974 0.000696687 11 1 0.000003392 0.000026310 -0.000234449 12 1 -0.000713779 0.000390135 0.000275347 13 1 -0.000610398 0.000542669 -0.000246628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603270 RMS 0.001012431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002142247 RMS 0.000617494 Search for a local minimum. Step number 21 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -1.20D-05 DEPred=-7.65D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 4.3200D-01 1.6837D-01 Trust test= 1.57D+00 RLast= 5.61D-02 DXMaxT set to 2.57D-01 ITU= 1 1 1 1 0 -1 0 -1 1 1 1 1 1 1 0 -1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00180 0.00366 0.01202 0.01591 0.04524 Eigenvalues --- 0.05593 0.06974 0.07354 0.07493 0.09810 Eigenvalues --- 0.15920 0.16013 0.16185 0.16549 0.16749 Eigenvalues --- 0.21675 0.22455 0.25452 0.27521 0.30254 Eigenvalues --- 0.31133 0.32079 0.32165 0.32267 0.32444 Eigenvalues --- 0.32683 0.34886 0.35961 0.44170 0.62449 Eigenvalues --- 0.81150 0.97483 5.22514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-9.70197111D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81760 -0.84247 0.02487 Iteration 1 RMS(Cart)= 0.01770185 RMS(Int)= 0.00018583 Iteration 2 RMS(Cart)= 0.00020335 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82997 0.00005 -0.00065 -0.00047 -0.00112 2.82886 R2 2.04994 0.00011 -0.00035 -0.00012 -0.00047 2.04947 R3 2.05112 0.00052 0.00020 0.00028 0.00048 2.05160 R4 2.05957 -0.00055 -0.00062 -0.00053 -0.00115 2.05841 R5 2.63505 -0.00002 -0.00001 0.00066 0.00065 2.63570 R6 2.24106 0.00183 0.00018 0.00014 0.00032 2.24138 R7 2.58643 -0.00159 0.00009 -0.00221 -0.00213 2.58430 R8 2.83040 0.00039 0.00012 -0.00012 0.00000 2.83040 R9 2.25261 0.00214 -0.00027 0.00063 0.00036 2.25297 R10 2.04759 0.00048 -0.00016 0.00011 -0.00005 2.04754 R11 2.05762 0.00028 -0.00006 0.00024 0.00018 2.05780 R12 2.05688 -0.00004 -0.00046 -0.00035 -0.00081 2.05606 A1 1.87547 0.00021 -0.00120 0.00043 -0.00077 1.87470 A2 1.92923 -0.00086 0.00075 -0.00108 -0.00033 1.92890 A3 1.91992 0.00111 0.00126 0.00046 0.00172 1.92164 A4 1.93769 -0.00013 -0.00033 -0.00105 -0.00138 1.93631 A5 1.93360 -0.00030 0.00106 0.00023 0.00128 1.93488 A6 1.86857 -0.00001 -0.00147 0.00100 -0.00046 1.86810 A7 2.05825 0.00032 0.00244 -0.00077 0.00166 2.05992 A8 2.18825 -0.00026 -0.00077 0.00020 -0.00057 2.18767 A9 2.03435 -0.00005 -0.00143 0.00053 -0.00090 2.03345 A10 2.17957 -0.00027 0.00328 -0.00079 0.00249 2.18206 A11 1.91125 0.00069 -0.00038 0.00121 0.00083 1.91207 A12 2.17128 -0.00054 0.00049 -0.00042 0.00006 2.17134 A13 2.19977 -0.00012 -0.00002 -0.00072 -0.00074 2.19903 A14 1.90646 0.00057 0.00015 0.00034 0.00049 1.90694 A15 1.89456 0.00069 -0.00015 0.00073 0.00058 1.89513 A16 1.91395 0.00027 0.00027 0.00121 0.00148 1.91543 A17 1.93082 -0.00066 -0.00087 -0.00257 -0.00344 1.92738 A18 1.94011 -0.00052 0.00067 0.00037 0.00103 1.94114 A19 1.87725 -0.00034 -0.00008 -0.00005 -0.00013 1.87712 D1 2.90335 0.00011 0.00062 0.00128 0.00190 2.90525 D2 -0.16202 -0.00004 -0.00315 0.00189 -0.00126 -0.16328 D3 -1.26293 -0.00044 -0.00009 -0.00038 -0.00047 -1.26340 D4 1.95488 -0.00059 -0.00386 0.00023 -0.00363 1.95125 D5 0.79691 -0.00030 -0.00066 0.00048 -0.00018 0.79673 D6 -2.26846 -0.00045 -0.00443 0.00109 -0.00334 -2.27180 D7 0.44401 -0.00004 -0.02443 0.01806 -0.00637 0.43764 D8 -2.76705 0.00008 -0.02098 0.01749 -0.00349 -2.77054 D9 -2.99600 0.00018 -0.00237 -0.00719 -0.00955 -3.00555 D10 0.18860 -0.00039 -0.00437 -0.00888 -0.01325 0.17535 D11 3.09803 -0.00028 -0.01225 -0.01382 -0.02607 3.07196 D12 -1.07844 -0.00032 -0.01331 -0.01630 -0.02961 -1.10805 D13 0.96789 -0.00018 -0.01334 -0.01526 -0.02860 0.93929 D14 -0.08744 0.00028 -0.01019 -0.01208 -0.02227 -0.10971 D15 2.01928 0.00025 -0.01125 -0.01456 -0.02581 1.99347 D16 -2.21758 0.00038 -0.01128 -0.01352 -0.02480 -2.24238 Item Value Threshold Converged? Maximum Force 0.002142 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.058050 0.001800 NO RMS Displacement 0.017698 0.001200 NO Predicted change in Energy=-9.158098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096359 0.227543 0.049112 2 6 0 0.008500 -0.302038 1.446514 3 8 0 1.018085 0.045734 2.343801 4 6 0 1.796928 1.166178 2.253185 5 6 0 2.887391 1.102912 3.277997 6 1 0 3.542559 1.957229 3.155946 7 1 0 2.434010 1.109948 4.268041 8 1 0 3.435224 0.168574 3.174635 9 8 0 1.597189 2.066180 1.497216 10 8 0 -0.816291 -1.056085 1.843918 11 1 0 -0.614631 -0.327095 -0.553448 12 1 0 -0.124822 1.290269 0.030322 13 1 0 1.108470 0.105424 -0.334580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496966 0.000000 3 O 2.479563 1.394751 0.000000 4 C 2.937841 2.450480 1.367554 0.000000 5 C 4.356814 3.690017 2.341933 1.497782 0.000000 6 H 4.951820 4.529461 3.269000 2.118482 1.083512 7 H 4.903327 3.979676 2.615357 2.113925 1.088940 8 H 4.573882 3.866563 2.558893 2.127980 1.088022 9 O 2.780302 2.852185 2.265893 1.192220 2.400768 10 O 2.387878 1.186085 2.197459 3.454688 4.520521 11 H 1.084532 2.094939 3.346463 3.990322 5.384148 12 H 1.085661 2.135139 2.864837 2.941027 4.433500 13 H 1.089266 2.132663 2.680570 2.880226 4.148524 6 7 8 9 10 6 H 0.000000 7 H 1.784242 0.000000 8 H 1.791970 1.756175 0.000000 9 O 2.558851 3.048298 3.129380 0.000000 10 O 5.459034 4.597013 4.620171 3.961518 0.000000 11 H 6.021625 5.882692 5.526809 3.850342 2.513853 12 H 4.864570 4.953625 4.880454 2.391472 3.045100 13 H 4.640877 4.893899 4.210981 2.727432 3.130440 11 12 13 11 H 0.000000 12 H 1.787894 0.000000 13 H 1.789986 1.748719 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586208 -1.134784 -0.343111 2 6 0 1.265085 0.286013 0.002034 3 8 0 -0.069054 0.688728 -0.054756 4 6 0 -1.146304 -0.142689 0.081192 5 6 0 -2.403517 0.611634 -0.225018 6 1 0 -3.246676 -0.067680 -0.184849 7 1 0 -2.519757 1.405726 0.510984 8 1 0 -2.321831 1.080500 -1.203427 9 8 0 -1.079546 -1.279768 0.433301 10 8 0 2.061705 1.127419 0.255474 11 1 0 2.660011 -1.200708 -0.480264 12 1 0 1.254075 -1.802445 0.445924 13 1 0 1.060504 -1.427467 -1.251115 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3665438 1.9124982 1.4924810 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.3200312587 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.53D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000755 0.000205 -0.000611 Ang= -0.11 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723055861 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001340943 -0.001004595 -0.000054472 2 6 0.001080999 0.001491171 -0.000061146 3 8 0.000648673 0.000215697 -0.000382454 4 6 -0.000988506 -0.002197384 0.001886024 5 6 -0.000762387 -0.000267276 -0.000799115 6 1 0.000579427 0.000267772 0.000319101 7 1 0.000256079 0.000055146 0.000468726 8 1 0.000390163 0.000046865 0.000075326 9 8 -0.000131173 0.001299942 -0.001711415 10 8 -0.001438246 -0.000555435 0.000612453 11 1 -0.000046783 -0.000117879 -0.000377980 12 1 -0.000623150 0.000304788 0.000349832 13 1 -0.000306040 0.000461189 -0.000324881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197384 RMS 0.000831958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088677 RMS 0.000544677 Search for a local minimum. Step number 22 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -1.24D-05 DEPred=-9.16D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 4.3200D-01 2.0224D-01 Trust test= 1.35D+00 RLast= 6.74D-02 DXMaxT set to 2.57D-01 ITU= 1 1 1 1 1 0 -1 0 -1 1 1 1 1 1 1 0 -1 1 0 1 ITU= 1 0 Eigenvalues --- 0.00222 0.00271 0.01318 0.01593 0.04423 Eigenvalues --- 0.05424 0.06952 0.07214 0.07481 0.09650 Eigenvalues --- 0.15991 0.16006 0.16175 0.16503 0.16782 Eigenvalues --- 0.21700 0.22324 0.25227 0.27763 0.30244 Eigenvalues --- 0.31201 0.32047 0.32164 0.32256 0.32421 Eigenvalues --- 0.32656 0.35010 0.36493 0.44066 0.62783 Eigenvalues --- 0.78773 0.97587 4.61971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-7.25047418D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38881 -0.80424 0.29695 0.11848 Iteration 1 RMS(Cart)= 0.00916289 RMS(Int)= 0.00004475 Iteration 2 RMS(Cart)= 0.00009830 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82886 0.00028 -0.00009 0.00008 0.00000 2.82885 R2 2.04947 0.00030 -0.00009 -0.00007 -0.00016 2.04931 R3 2.05160 0.00042 0.00002 -0.00023 -0.00022 2.05138 R4 2.05841 -0.00022 -0.00005 0.00018 0.00013 2.05855 R5 2.63570 -0.00024 0.00008 0.00000 0.00008 2.63578 R6 2.24138 0.00156 0.00003 -0.00018 -0.00015 2.24123 R7 2.58430 -0.00103 -0.00073 -0.00028 -0.00101 2.58330 R8 2.83040 0.00037 -0.00012 -0.00008 -0.00020 2.83020 R9 2.25297 0.00209 0.00023 0.00002 0.00025 2.25322 R10 2.04754 0.00053 0.00002 -0.00007 -0.00005 2.04749 R11 2.05780 0.00032 0.00004 0.00008 0.00013 2.05792 R12 2.05606 0.00014 -0.00010 -0.00012 -0.00022 2.05584 A1 1.87470 0.00028 0.00035 0.00014 0.00049 1.87518 A2 1.92890 -0.00091 -0.00041 0.00035 -0.00006 1.92884 A3 1.92164 0.00101 -0.00033 -0.00071 -0.00103 1.92061 A4 1.93631 -0.00006 0.00043 0.00076 0.00119 1.93750 A5 1.93488 -0.00033 -0.00070 -0.00064 -0.00134 1.93354 A6 1.86810 0.00002 0.00063 0.00009 0.00072 1.86882 A7 2.05992 0.00002 -0.00118 -0.00083 -0.00201 2.05791 A8 2.18767 -0.00008 0.00056 0.00062 0.00118 2.18886 A9 2.03345 0.00006 0.00058 0.00014 0.00072 2.03417 A10 2.18206 -0.00074 -0.00133 -0.00035 -0.00168 2.18037 A11 1.91207 0.00051 0.00047 0.00016 0.00063 1.91271 A12 2.17134 -0.00038 -0.00042 -0.00011 -0.00053 2.17081 A13 2.19903 -0.00012 -0.00001 -0.00007 -0.00008 2.19895 A14 1.90694 0.00049 0.00016 0.00013 0.00029 1.90724 A15 1.89513 0.00050 0.00038 -0.00062 -0.00024 1.89490 A16 1.91543 0.00025 0.00028 0.00066 0.00094 1.91638 A17 1.92738 -0.00049 -0.00069 -0.00037 -0.00106 1.92632 A18 1.94114 -0.00048 0.00014 0.00049 0.00063 1.94178 A19 1.87712 -0.00027 -0.00027 -0.00033 -0.00060 1.87653 D1 2.90525 0.00002 -0.00053 -0.00681 -0.00734 2.89791 D2 -0.16328 -0.00005 -0.00002 -0.00559 -0.00561 -0.16889 D3 -1.26340 -0.00042 -0.00002 -0.00559 -0.00562 -1.26902 D4 1.95125 -0.00049 0.00048 -0.00437 -0.00389 1.94736 D5 0.79673 -0.00033 0.00030 -0.00571 -0.00541 0.79133 D6 -2.27180 -0.00041 0.00081 -0.00449 -0.00368 -2.27548 D7 0.43764 -0.00001 0.01321 0.01091 0.02412 0.46176 D8 -2.77054 0.00005 0.01276 0.00982 0.02258 -2.74796 D9 -3.00555 0.00012 -0.00253 -0.00295 -0.00549 -3.01103 D10 0.17535 -0.00023 -0.00379 -0.00242 -0.00622 0.16913 D11 3.07196 -0.00015 -0.00267 -0.00185 -0.00452 3.06744 D12 -1.10805 -0.00015 -0.00318 -0.00260 -0.00577 -1.11383 D13 0.93929 -0.00003 -0.00312 -0.00297 -0.00610 0.93319 D14 -0.10971 0.00019 -0.00139 -0.00240 -0.00379 -0.11350 D15 1.99347 0.00020 -0.00190 -0.00314 -0.00504 1.98842 D16 -2.24238 0.00031 -0.00185 -0.00352 -0.00537 -2.24775 Item Value Threshold Converged? Maximum Force 0.002089 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.026368 0.001800 NO RMS Displacement 0.009152 0.001200 NO Predicted change in Energy=-3.789746D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099355 0.225153 0.047801 2 6 0 0.006716 -0.299575 1.446722 3 8 0 1.021823 0.041379 2.340455 4 6 0 1.792503 1.167360 2.256990 5 6 0 2.888267 1.102540 3.275879 6 1 0 3.539580 1.960037 3.155749 7 1 0 2.439635 1.103350 4.268182 8 1 0 3.438822 0.170662 3.166193 9 8 0 1.583236 2.072590 1.509684 10 8 0 -0.824223 -1.044893 1.847534 11 1 0 -0.612361 -0.328388 -0.554758 12 1 0 -0.116010 1.288886 0.025461 13 1 0 1.111629 0.095672 -0.333235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496964 0.000000 3 O 2.478100 1.394794 0.000000 4 C 2.938540 2.448972 1.367021 0.000000 5 C 4.355264 3.689862 2.341943 1.497677 0.000000 6 H 4.950183 4.528548 3.268800 2.118580 1.083486 7 H 4.905075 3.980946 2.618035 2.113710 1.089007 8 H 4.569396 3.867435 2.557429 2.128479 1.087905 9 O 2.784246 2.848954 2.265211 1.192350 2.400739 10 O 2.388526 1.186006 2.197918 3.450938 4.520423 11 H 1.084447 2.095234 3.345077 3.990809 5.382911 12 H 1.085546 2.135006 2.865334 2.938862 4.430082 13 H 1.089335 2.131970 2.675748 2.884678 4.146798 6 7 8 9 10 6 H 0.000000 7 H 1.783620 0.000000 8 H 1.792240 1.755750 0.000000 9 O 2.559195 3.046663 3.131222 0.000000 10 O 5.457454 4.596439 4.624931 3.953315 0.000000 11 H 6.020246 5.884327 5.523279 3.853214 2.515805 12 H 4.859268 4.956453 4.873547 2.388419 3.044346 13 H 4.641531 4.894083 4.203266 2.743532 3.131160 11 12 13 11 H 0.000000 12 H 1.788461 0.000000 13 H 1.789145 1.749149 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586737 -1.132489 -0.352380 2 6 0 1.264510 0.285952 0.001307 3 8 0 -0.069412 0.688231 -0.064056 4 6 0 -1.145382 -0.142066 0.083059 5 6 0 -2.404130 0.607076 -0.228994 6 1 0 -3.245933 -0.073580 -0.184105 7 1 0 -2.522818 1.405480 0.502033 8 1 0 -2.323574 1.070569 -1.209924 9 8 0 -1.076434 -1.275398 0.447071 10 8 0 2.059040 1.125618 0.266440 11 1 0 2.660610 -1.197553 -0.488717 12 1 0 1.252408 -1.805295 0.431179 13 1 0 1.063344 -1.418067 -1.264058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3657170 1.9111757 1.4954686 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.3535245521 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.55D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000220 -0.000010 -0.000386 Ang= 0.05 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723064405 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001474285 -0.001249621 -0.000050149 2 6 0.001010535 0.001554827 -0.000102210 3 8 0.000564485 0.000120848 -0.000104885 4 6 -0.000770744 -0.002121872 0.001584379 5 6 -0.000786547 -0.000211265 -0.000568515 6 1 0.000604155 0.000263973 0.000254665 7 1 0.000212648 0.000061682 0.000442278 8 1 0.000420911 0.000016912 -0.000003963 9 8 -0.000178858 0.001304893 -0.001590222 10 8 -0.001410448 -0.000565446 0.000525200 11 1 -0.000177044 -0.000047178 -0.000405338 12 1 -0.000680605 0.000343619 0.000326566 13 1 -0.000282773 0.000528629 -0.000307807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121872 RMS 0.000804382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019184 RMS 0.000533922 Search for a local minimum. Step number 23 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -8.54D-06 DEPred=-3.79D-06 R= 2.25D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 4.3200D-01 1.1672D-01 Trust test= 2.25D+00 RLast= 3.89D-02 DXMaxT set to 2.57D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 1 1 1 1 1 1 0 -1 1 0 ITU= 1 1 0 Eigenvalues --- 0.00129 0.00258 0.00950 0.01747 0.04443 Eigenvalues --- 0.05984 0.06962 0.07275 0.07486 0.09695 Eigenvalues --- 0.15990 0.16009 0.16382 0.16474 0.16873 Eigenvalues --- 0.21590 0.21893 0.25125 0.28460 0.30149 Eigenvalues --- 0.31042 0.32091 0.32205 0.32235 0.32460 Eigenvalues --- 0.32643 0.33582 0.36511 0.47829 0.63404 Eigenvalues --- 0.79186 0.97717 3.11476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.18816849D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.76325 -1.42275 -0.02208 -0.30537 -0.01306 Iteration 1 RMS(Cart)= 0.01347313 RMS(Int)= 0.00013254 Iteration 2 RMS(Cart)= 0.00025142 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82885 0.00028 -0.00064 0.00059 -0.00005 2.82880 R2 2.04931 0.00037 -0.00056 0.00038 -0.00018 2.04913 R3 2.05138 0.00046 -0.00013 -0.00010 -0.00023 2.05115 R4 2.05855 -0.00022 -0.00042 0.00040 -0.00001 2.05853 R5 2.63578 -0.00008 0.00039 -0.00016 0.00022 2.63600 R6 2.24123 0.00152 -0.00008 -0.00016 -0.00024 2.24099 R7 2.58330 -0.00084 -0.00249 0.00000 -0.00248 2.58081 R8 2.83020 0.00040 -0.00029 0.00000 -0.00029 2.82991 R9 2.25322 0.00202 0.00046 0.00026 0.00072 2.25393 R10 2.04749 0.00055 -0.00016 0.00018 0.00002 2.04751 R11 2.05792 0.00032 0.00027 0.00026 0.00053 2.05845 R12 2.05584 0.00019 -0.00084 0.00014 -0.00070 2.05514 A1 1.87518 0.00031 0.00012 0.00033 0.00045 1.87563 A2 1.92884 -0.00094 0.00005 -0.00117 -0.00112 1.92772 A3 1.92061 0.00104 -0.00069 0.00064 -0.00005 1.92056 A4 1.93750 -0.00014 0.00136 0.00067 0.00203 1.93953 A5 1.93354 -0.00027 -0.00141 -0.00025 -0.00166 1.93188 A6 1.86882 0.00000 0.00053 -0.00022 0.00031 1.86913 A7 2.05791 0.00009 -0.00193 -0.00092 -0.00285 2.05505 A8 2.18886 -0.00019 0.00153 0.00052 0.00204 2.19090 A9 2.03417 0.00010 0.00038 0.00032 0.00069 2.03486 A10 2.18037 -0.00084 -0.00074 -0.00153 -0.00227 2.17810 A11 1.91271 0.00050 0.00126 -0.00009 0.00116 1.91387 A12 2.17081 -0.00036 -0.00069 0.00032 -0.00037 2.17044 A13 2.19895 -0.00013 -0.00044 -0.00033 -0.00078 2.19818 A14 1.90724 0.00045 0.00073 -0.00033 0.00039 1.90762 A15 1.89490 0.00046 -0.00029 -0.00176 -0.00206 1.89284 A16 1.91638 0.00019 0.00230 0.00117 0.00347 1.91984 A17 1.92632 -0.00043 -0.00341 -0.00040 -0.00381 1.92251 A18 1.94178 -0.00047 0.00171 0.00073 0.00244 1.94421 A19 1.87653 -0.00019 -0.00108 0.00055 -0.00054 1.87599 D1 2.89791 0.00008 -0.01189 -0.01139 -0.02328 2.87464 D2 -0.16889 0.00003 -0.01136 -0.00989 -0.02125 -0.19014 D3 -1.26902 -0.00045 -0.01012 -0.01106 -0.02118 -1.29020 D4 1.94736 -0.00050 -0.00959 -0.00957 -0.01915 1.92821 D5 0.79133 -0.00038 -0.00986 -0.01166 -0.02151 0.76982 D6 -2.27548 -0.00043 -0.00933 -0.01016 -0.01949 -2.29497 D7 0.46176 -0.00005 0.03028 0.00406 0.03434 0.49610 D8 -2.74796 -0.00002 0.02986 0.00271 0.03257 -2.71538 D9 -3.01103 0.00011 -0.01384 -0.00183 -0.01567 -3.02671 D10 0.16913 -0.00017 -0.01702 0.00100 -0.01603 0.15310 D11 3.06744 -0.00015 -0.02183 -0.01071 -0.03254 3.03490 D12 -1.11383 -0.00012 -0.02572 -0.01246 -0.03818 -1.15200 D13 0.93319 0.00002 -0.02590 -0.01216 -0.03806 0.89513 D14 -0.11350 0.00013 -0.01860 -0.01358 -0.03217 -0.14567 D15 1.98842 0.00016 -0.02248 -0.01532 -0.03780 1.95062 D16 -2.24775 0.00030 -0.02266 -0.01503 -0.03769 -2.28543 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.034487 0.001800 NO RMS Displacement 0.013456 0.001200 NO Predicted change in Energy=-1.394054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100175 0.225440 0.045661 2 6 0 0.007868 -0.299558 1.444472 3 8 0 1.033476 0.029798 2.330719 4 6 0 1.789190 1.165216 2.260880 5 6 0 2.889931 1.100827 3.274195 6 1 0 3.548438 1.951052 3.142103 7 1 0 2.445061 1.121599 4.268279 8 1 0 3.430069 0.161880 3.177461 9 8 0 1.565771 2.078405 1.526867 10 8 0 -0.828136 -1.036254 1.850284 11 1 0 -0.604274 -0.334567 -0.559289 12 1 0 -0.122990 1.287446 0.023681 13 1 0 1.114394 0.103489 -0.332655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496935 0.000000 3 O 2.476049 1.394913 0.000000 4 C 2.939923 2.446466 1.365708 0.000000 5 C 4.355741 3.689885 2.341725 1.497526 0.000000 6 H 4.945322 4.525797 3.267200 2.118737 1.083496 7 H 4.912443 3.991677 2.634149 2.112278 1.089286 8 H 4.571697 3.863631 2.545207 2.130561 1.087533 9 O 2.788445 2.844039 2.264135 1.192730 2.400461 10 O 2.389623 1.185879 2.198382 3.444627 4.518701 11 H 1.084352 2.095471 3.341726 3.991412 5.381953 12 H 1.085422 2.134092 2.870804 2.945578 4.436030 13 H 1.089328 2.131907 2.665622 2.882541 4.142051 6 7 8 9 10 6 H 0.000000 7 H 1.781490 0.000000 8 H 1.793433 1.755331 0.000000 9 O 2.560503 3.033804 3.142155 0.000000 10 O 5.454099 4.606175 4.618359 3.941635 0.000000 11 H 6.014098 5.892731 5.521384 3.857924 2.519627 12 H 4.862542 4.963769 4.882362 2.395224 3.038633 13 H 4.627311 4.896511 4.205554 2.749883 3.136505 11 12 13 11 H 0.000000 12 H 1.789529 0.000000 13 H 1.788036 1.749242 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589632 -1.129218 -0.360722 2 6 0 1.263535 0.286507 0.000105 3 8 0 -0.070348 0.686514 -0.080721 4 6 0 -1.143704 -0.141843 0.083255 5 6 0 -2.405701 0.600766 -0.230556 6 1 0 -3.242168 -0.087407 -0.204027 7 1 0 -2.539773 1.383317 0.515220 8 1 0 -2.320916 1.084945 -1.200665 9 8 0 -1.071161 -1.270779 0.461205 10 8 0 2.053203 1.125528 0.280778 11 1 0 2.662423 -1.188976 -0.506905 12 1 0 1.263376 -1.805195 0.423340 13 1 0 1.060929 -1.414066 -1.269550 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3649303 1.9104033 1.4991163 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.4122955062 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.55D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000291 0.000013 -0.000946 Ang= -0.11 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723078341 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001827245 -0.001653884 -0.000064698 2 6 0.000997188 0.001589427 -0.000162937 3 8 0.000270815 -0.000135462 0.000418129 4 6 -0.000277559 -0.001683065 0.000956383 5 6 -0.000848415 -0.000051680 -0.000143776 6 1 0.000636678 0.000247899 0.000172966 7 1 0.000159909 0.000002200 0.000395342 8 1 0.000507230 -0.000006958 -0.000167827 9 8 -0.000313693 0.001104972 -0.001342684 10 8 -0.001410800 -0.000591695 0.000335353 11 1 -0.000444335 0.000162264 -0.000433901 12 1 -0.000825074 0.000445983 0.000289258 13 1 -0.000279189 0.000570000 -0.000251608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827245 RMS 0.000765277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001733168 RMS 0.000537071 Search for a local minimum. Step number 24 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 DE= -1.39D-05 DEPred=-1.39D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 4.3200D-01 3.4620D-01 Trust test= 1.00D+00 RLast= 1.15D-01 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 1 1 1 1 1 1 0 -1 1 ITU= 0 1 1 0 Eigenvalues --- 0.00129 0.00235 0.00807 0.01817 0.04425 Eigenvalues --- 0.05814 0.06950 0.07202 0.07476 0.09805 Eigenvalues --- 0.15945 0.16011 0.16389 0.16441 0.16731 Eigenvalues --- 0.21545 0.22086 0.25173 0.28241 0.30074 Eigenvalues --- 0.31002 0.32089 0.32194 0.32266 0.32478 Eigenvalues --- 0.32693 0.33504 0.35899 0.48415 0.60788 Eigenvalues --- 0.75675 0.97888 2.66098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-9.78250723D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53090 -1.52542 0.80876 -0.61170 0.79747 Iteration 1 RMS(Cart)= 0.01441327 RMS(Int)= 0.00008373 Iteration 2 RMS(Cart)= 0.00012817 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82880 0.00027 0.00082 -0.00016 0.00066 2.82946 R2 2.04913 0.00045 0.00047 -0.00010 0.00037 2.04950 R3 2.05115 0.00060 -0.00020 0.00032 0.00012 2.05127 R4 2.05853 -0.00024 0.00070 -0.00018 0.00052 2.05905 R5 2.63600 0.00016 -0.00010 0.00010 0.00000 2.63601 R6 2.24099 0.00148 -0.00022 0.00007 -0.00015 2.24084 R7 2.58081 -0.00037 0.00002 0.00064 0.00065 2.58147 R8 2.82991 0.00049 -0.00009 0.00027 0.00019 2.83010 R9 2.25393 0.00173 0.00032 -0.00030 0.00002 2.25395 R10 2.04751 0.00056 0.00021 -0.00001 0.00020 2.04771 R11 2.05845 0.00030 0.00017 -0.00007 0.00010 2.05855 R12 2.05514 0.00027 0.00044 -0.00021 0.00023 2.05537 A1 1.87563 0.00039 0.00107 -0.00009 0.00098 1.87661 A2 1.92772 -0.00097 -0.00118 -0.00038 -0.00156 1.92616 A3 1.92056 0.00103 -0.00061 0.00056 -0.00004 1.92052 A4 1.93953 -0.00033 0.00062 -0.00079 -0.00017 1.93937 A5 1.93188 -0.00015 -0.00094 0.00071 -0.00022 1.93166 A6 1.86913 0.00003 0.00098 0.00000 0.00097 1.87010 A7 2.05505 0.00010 -0.00231 -0.00010 -0.00241 2.05265 A8 2.19090 -0.00039 0.00083 -0.00024 0.00059 2.19149 A9 2.03486 0.00029 0.00124 0.00035 0.00160 2.03646 A10 2.17810 -0.00132 -0.00331 -0.00120 -0.00451 2.17359 A11 1.91387 0.00059 0.00020 0.00042 0.00063 1.91450 A12 2.17044 -0.00053 -0.00019 -0.00073 -0.00092 2.16951 A13 2.19818 -0.00005 -0.00013 0.00029 0.00016 2.19834 A14 1.90762 0.00042 -0.00031 0.00016 -0.00015 1.90748 A15 1.89284 0.00043 -0.00080 -0.00058 -0.00138 1.89146 A16 1.91984 0.00007 0.00034 0.00033 0.00067 1.92052 A17 1.92251 -0.00032 0.00055 -0.00007 0.00048 1.92299 A18 1.94421 -0.00049 -0.00016 -0.00001 -0.00017 1.94404 A19 1.87599 -0.00009 0.00036 0.00015 0.00052 1.87651 D1 2.87464 0.00028 -0.00619 -0.00325 -0.00944 2.86519 D2 -0.19014 0.00021 -0.00260 -0.00356 -0.00616 -0.19630 D3 -1.29020 -0.00046 -0.00546 -0.00450 -0.00996 -1.30016 D4 1.92821 -0.00053 -0.00187 -0.00480 -0.00667 1.92153 D5 0.76982 -0.00038 -0.00536 -0.00439 -0.00975 0.76007 D6 -2.29497 -0.00045 -0.00177 -0.00469 -0.00646 -2.30142 D7 0.49610 -0.00009 0.01986 0.00485 0.02471 0.52081 D8 -2.71538 -0.00005 0.01659 0.00510 0.02169 -2.69369 D9 -3.02671 0.00012 0.00121 -0.00045 0.00076 -3.02594 D10 0.15310 -0.00003 0.00424 -0.00001 0.00422 0.15733 D11 3.03490 -0.00011 0.00424 -0.00092 0.00332 3.03822 D12 -1.15200 0.00001 0.00425 -0.00126 0.00300 -1.14901 D13 0.89513 0.00018 0.00441 -0.00122 0.00319 0.89832 D14 -0.14567 0.00003 0.00115 -0.00139 -0.00024 -0.14591 D15 1.95062 0.00015 0.00116 -0.00173 -0.00056 1.95005 D16 -2.28543 0.00033 0.00132 -0.00169 -0.00037 -2.28580 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.037204 0.001800 NO RMS Displacement 0.014399 0.001200 NO Predicted change in Energy=-3.243323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106679 0.221305 0.044893 2 6 0 0.003150 -0.294518 1.446703 3 8 0 1.032481 0.027029 2.331502 4 6 0 1.782386 1.166955 2.265831 5 6 0 2.891651 1.099829 3.269778 6 1 0 3.542726 1.956500 3.141687 7 1 0 2.453156 1.106863 4.266940 8 1 0 3.438390 0.166104 3.159177 9 8 0 1.546083 2.086361 1.543695 10 8 0 -0.842171 -1.019464 1.854148 11 1 0 -0.596935 -0.338298 -0.561754 12 1 0 -0.111455 1.284269 0.016524 13 1 0 1.122831 0.091839 -0.326467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497286 0.000000 3 O 2.474557 1.394914 0.000000 4 C 2.938506 2.443882 1.366054 0.000000 5 C 4.350604 3.689342 2.342600 1.497626 0.000000 6 H 4.940390 4.524230 3.268117 2.118797 1.083601 7 H 4.910789 3.990004 2.632542 2.111392 1.089339 8 H 4.560933 3.865956 2.548094 2.131225 1.087657 9 O 2.792262 2.838774 2.263907 1.192739 2.400658 10 O 2.390236 1.185801 2.199395 3.440671 4.520712 11 H 1.084550 2.096644 3.340567 3.990262 5.377646 12 H 1.085486 2.133334 2.871997 2.942751 4.431289 13 H 1.089602 2.132390 2.660293 2.882863 4.132523 6 7 8 9 10 6 H 0.000000 7 H 1.781920 0.000000 8 H 1.793519 1.755805 0.000000 9 O 2.560668 3.032863 3.142927 0.000000 10 O 5.453571 4.604564 4.629457 3.930177 0.000000 11 H 6.009856 5.891335 5.512132 3.860624 2.522045 12 H 4.855057 4.967367 4.871135 2.392287 3.036115 13 H 4.621790 4.888703 4.185337 2.766725 3.138679 11 12 13 11 H 0.000000 12 H 1.789642 0.000000 13 H 1.788287 1.750141 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587126 -1.126735 -0.375339 2 6 0 1.262527 0.286033 -0.000394 3 8 0 -0.070310 0.688123 -0.087887 4 6 0 -1.142280 -0.140607 0.085864 5 6 0 -2.406193 0.594428 -0.238377 6 1 0 -3.241187 -0.095149 -0.200185 7 1 0 -2.540093 1.387739 0.496053 8 1 0 -2.323939 1.063905 -1.216039 9 8 0 -1.066860 -1.263229 0.481663 10 8 0 2.052231 1.120475 0.293205 11 1 0 2.659801 -1.186983 -0.523623 12 1 0 1.261112 -1.808673 0.403734 13 1 0 1.056732 -1.402504 -1.286309 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3640019 1.9082867 1.5037598 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.4460482871 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.58D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000586 -0.000200 -0.000161 Ang= 0.07 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723090162 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001788488 -0.001697320 0.000002083 2 6 0.001058965 0.001390318 -0.000466566 3 8 0.000475327 0.000204061 0.000340530 4 6 -0.000467745 -0.001776221 0.001309604 5 6 -0.000839303 -0.000110924 -0.000260466 6 1 0.000586537 0.000196970 0.000195427 7 1 0.000247291 0.000017812 0.000388795 8 1 0.000419922 0.000044009 -0.000144068 9 8 -0.000243682 0.001024539 -0.001414002 10 8 -0.001404375 -0.000537729 0.000377579 11 1 -0.000368903 0.000235317 -0.000337690 12 1 -0.000812674 0.000418397 0.000203489 13 1 -0.000439847 0.000590772 -0.000194715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788488 RMS 0.000779818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001696059 RMS 0.000516511 Search for a local minimum. Step number 25 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 DE= -1.18D-05 DEPred=-3.24D-06 R= 3.64D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 5.8223D-01 1.1913D-01 Trust test= 3.64D+00 RLast= 3.97D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 1 1 1 1 1 1 0 -1 ITU= 1 0 1 1 0 Eigenvalues --- 0.00108 0.00285 0.00580 0.01671 0.04486 Eigenvalues --- 0.05803 0.06972 0.07198 0.07479 0.09480 Eigenvalues --- 0.15782 0.16019 0.16062 0.16440 0.16621 Eigenvalues --- 0.20543 0.21740 0.25349 0.25558 0.29867 Eigenvalues --- 0.31051 0.32077 0.32172 0.32261 0.32408 Eigenvalues --- 0.32681 0.33456 0.36472 0.39670 0.61274 Eigenvalues --- 0.70878 0.97766 1.67899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.42332541D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.14891 -1.29017 -3.42507 3.03483 -0.46849 Iteration 1 RMS(Cart)= 0.01509518 RMS(Int)= 0.00012532 Iteration 2 RMS(Cart)= 0.00014966 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82946 0.00015 0.00087 0.00034 0.00120 2.83066 R2 2.04950 0.00031 0.00084 -0.00011 0.00073 2.05023 R3 2.05127 0.00056 0.00084 0.00000 0.00084 2.05211 R4 2.05905 -0.00041 0.00022 -0.00030 -0.00008 2.05897 R5 2.63601 0.00030 0.00030 -0.00096 -0.00066 2.63534 R6 2.24084 0.00146 0.00001 0.00022 0.00023 2.24107 R7 2.58147 -0.00065 0.00086 0.00100 0.00186 2.58333 R8 2.83010 0.00041 0.00067 -0.00035 0.00032 2.83043 R9 2.25395 0.00170 0.00019 -0.00024 -0.00005 2.25390 R10 2.04771 0.00049 0.00055 -0.00005 0.00050 2.04821 R11 2.05855 0.00025 0.00043 0.00004 0.00047 2.05903 R12 2.05537 0.00018 0.00008 0.00002 0.00011 2.05548 A1 1.87661 0.00034 0.00088 -0.00033 0.00054 1.87715 A2 1.92616 -0.00085 -0.00431 -0.00060 -0.00491 1.92125 A3 1.92052 0.00102 0.00333 0.00148 0.00481 1.92533 A4 1.93937 -0.00037 -0.00231 -0.00054 -0.00286 1.93651 A5 1.93166 -0.00013 0.00214 -0.00030 0.00183 1.93349 A6 1.87010 -0.00001 0.00028 0.00031 0.00060 1.87070 A7 2.05265 0.00030 -0.00168 0.00048 -0.00119 2.05146 A8 2.19149 -0.00043 -0.00028 -0.00047 -0.00075 2.19074 A9 2.03646 0.00014 0.00175 0.00016 0.00192 2.03838 A10 2.17359 -0.00093 -0.00616 -0.00123 -0.00739 2.16621 A11 1.91450 0.00055 0.00111 -0.00080 0.00030 1.91480 A12 2.16951 -0.00052 -0.00091 -0.00034 -0.00126 2.16826 A13 2.19834 -0.00002 -0.00047 0.00122 0.00074 2.19908 A14 1.90748 0.00042 -0.00050 0.00022 -0.00028 1.90720 A15 1.89146 0.00054 -0.00386 0.00037 -0.00349 1.88797 A16 1.92052 0.00002 0.00270 -0.00058 0.00212 1.92264 A17 1.92299 -0.00037 -0.00114 -0.00001 -0.00115 1.92184 A18 1.94404 -0.00047 0.00059 0.00024 0.00082 1.94487 A19 1.87651 -0.00013 0.00212 -0.00025 0.00187 1.87838 D1 2.86519 0.00031 -0.02056 -0.00405 -0.02460 2.84059 D2 -0.19630 0.00018 -0.01766 -0.00676 -0.02442 -0.22072 D3 -1.30016 -0.00044 -0.02540 -0.00527 -0.03066 -1.33082 D4 1.92153 -0.00057 -0.02250 -0.00798 -0.03048 1.89106 D5 0.76007 -0.00033 -0.02563 -0.00434 -0.02998 0.73008 D6 -2.30142 -0.00046 -0.02273 -0.00706 -0.02980 -2.33122 D7 0.52081 -0.00015 0.01770 -0.00300 0.01471 0.53552 D8 -2.69369 -0.00006 0.01499 -0.00056 0.01443 -2.67926 D9 -3.02594 0.00017 -0.00221 0.00219 -0.00002 -3.02596 D10 0.15733 -0.00013 0.00506 -0.00006 0.00499 0.16232 D11 3.03822 -0.00020 -0.02142 0.00181 -0.01960 3.01861 D12 -1.14901 -0.00008 -0.02540 0.00216 -0.02323 -1.17224 D13 0.89832 0.00009 -0.02358 0.00175 -0.02183 0.87649 D14 -0.14591 0.00009 -0.02885 0.00407 -0.02479 -0.17069 D15 1.95005 0.00021 -0.03283 0.00441 -0.02842 1.92164 D16 -2.28580 0.00038 -0.03101 0.00400 -0.02701 -2.31281 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.037752 0.001800 NO RMS Displacement 0.015067 0.001200 NO Predicted change in Energy=-2.123331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112478 0.221358 0.045586 2 6 0 0.001546 -0.293111 1.448008 3 8 0 1.032979 0.019541 2.332996 4 6 0 1.778046 1.163881 2.268528 5 6 0 2.893929 1.096951 3.265386 6 1 0 3.551312 1.947045 3.124149 7 1 0 2.459231 1.121325 4.264209 8 1 0 3.431961 0.157159 3.163242 9 8 0 1.529399 2.087133 1.555546 10 8 0 -0.851817 -1.009890 1.853490 11 1 0 -0.577499 -0.348739 -0.567611 12 1 0 -0.126387 1.280304 0.016942 13 1 0 1.133794 0.111816 -0.317813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497923 0.000000 3 O 2.473923 1.394563 0.000000 4 C 2.933247 2.439678 1.367039 0.000000 5 C 4.343989 3.687954 2.343778 1.497798 0.000000 6 H 4.927588 4.519799 3.268516 2.118939 1.083864 7 H 4.910598 3.996477 2.641535 2.109162 1.089589 8 H 4.554434 3.861673 2.542314 2.132940 1.087713 9 O 2.787250 2.830452 2.264022 1.192713 2.401240 10 O 2.390472 1.185925 2.200480 3.437109 4.523587 11 H 1.084937 2.097882 3.338082 3.985009 5.369608 12 H 1.085930 2.130716 2.880583 2.951281 4.439404 13 H 1.089561 2.136369 2.654329 2.865495 4.111919 6 7 8 9 10 6 H 0.000000 7 H 1.781626 0.000000 8 H 1.794287 1.757256 0.000000 9 O 2.562864 3.022289 3.151068 0.000000 10 O 5.453952 4.617000 4.629062 3.917973 0.000000 11 H 5.995565 5.893158 5.500088 3.857498 2.524698 12 H 4.860529 4.974934 4.880829 2.399979 3.023929 13 H 4.589070 4.875533 4.171495 2.750973 3.148877 11 12 13 11 H 0.000000 12 H 1.788571 0.000000 13 H 1.789702 1.750851 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581905 -1.125433 -0.385189 2 6 0 1.260440 0.286509 -0.001975 3 8 0 -0.070554 0.692482 -0.093886 4 6 0 -1.140116 -0.139543 0.086576 5 6 0 -2.407293 0.588087 -0.242386 6 1 0 -3.236829 -0.109077 -0.218008 7 1 0 -2.553140 1.370182 0.502102 8 1 0 -2.321502 1.069962 -1.213754 9 8 0 -1.059340 -1.257126 0.495291 10 8 0 2.052447 1.115546 0.301072 11 1 0 2.652188 -1.183275 -0.553229 12 1 0 1.275492 -1.805036 0.404428 13 1 0 1.033749 -1.407697 -1.283518 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3656566 1.9089145 1.5083216 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.5270572695 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.56D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 -0.000492 -0.000264 Ang= 0.07 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723118621 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001475328 -0.001416025 0.000078618 2 6 0.000898931 0.000882525 -0.000881138 3 8 0.000795733 0.000978835 0.000039099 4 6 -0.000752593 -0.002147428 0.001854126 5 6 -0.000853763 -0.000010748 -0.000478111 6 1 0.000484742 0.000103589 0.000278617 7 1 0.000422177 -0.000074463 0.000364312 8 1 0.000312187 0.000170956 -0.000086776 9 8 -0.000041017 0.000907788 -0.001382039 10 8 -0.001192274 -0.000386087 0.000407327 11 1 -0.000192097 0.000276028 -0.000156212 12 1 -0.000742385 0.000235518 0.000027982 13 1 -0.000614968 0.000479513 -0.000065804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147428 RMS 0.000789693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539471 RMS 0.000490757 Search for a local minimum. Step number 26 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 DE= -2.85D-05 DEPred=-2.12D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 5.8223D-01 2.8477D-01 Trust test= 1.34D+00 RLast= 9.49D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 1 1 1 1 1 0 ITU= -1 1 0 1 1 0 Eigenvalues --- 0.00115 0.00244 0.00522 0.01644 0.04424 Eigenvalues --- 0.06087 0.06887 0.07240 0.07483 0.08464 Eigenvalues --- 0.15599 0.16024 0.16328 0.16458 0.16891 Eigenvalues --- 0.19415 0.21800 0.25018 0.25338 0.29809 Eigenvalues --- 0.31079 0.32019 0.32176 0.32226 0.32389 Eigenvalues --- 0.32639 0.33471 0.35331 0.39980 0.65106 Eigenvalues --- 0.72008 0.97781 1.44061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.26643056D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51856 -0.12112 0.00112 -0.97520 0.57664 Iteration 1 RMS(Cart)= 0.01401805 RMS(Int)= 0.00011339 Iteration 2 RMS(Cart)= 0.00015674 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83066 -0.00005 0.00087 -0.00023 0.00064 2.83130 R2 2.05023 0.00007 0.00055 -0.00009 0.00046 2.05069 R3 2.05211 0.00039 0.00052 0.00023 0.00075 2.05286 R4 2.05897 -0.00060 0.00008 -0.00060 -0.00051 2.05846 R5 2.63534 0.00063 -0.00030 -0.00023 -0.00053 2.63482 R6 2.24107 0.00123 0.00005 0.00014 0.00019 2.24126 R7 2.58333 -0.00112 0.00082 0.00026 0.00108 2.58441 R8 2.83043 0.00031 0.00024 -0.00006 0.00018 2.83061 R9 2.25390 0.00154 0.00012 -0.00017 -0.00004 2.25386 R10 2.04821 0.00034 0.00037 0.00000 0.00038 2.04858 R11 2.05903 0.00016 0.00042 -0.00004 0.00038 2.05941 R12 2.05548 0.00001 -0.00001 -0.00015 -0.00016 2.05532 A1 1.87715 0.00019 0.00057 -0.00046 0.00009 1.87725 A2 1.92125 -0.00049 -0.00358 -0.00055 -0.00413 1.91712 A3 1.92533 0.00080 0.00306 0.00153 0.00458 1.92991 A4 1.93651 -0.00039 -0.00143 -0.00200 -0.00344 1.93307 A5 1.93349 -0.00010 0.00097 0.00097 0.00193 1.93542 A6 1.87070 -0.00001 0.00040 0.00051 0.00093 1.87163 A7 2.05146 0.00076 -0.00155 0.00082 -0.00073 2.05072 A8 2.19074 -0.00053 -0.00002 -0.00094 -0.00097 2.18977 A9 2.03838 -0.00022 0.00149 0.00021 0.00170 2.04008 A10 2.16621 0.00037 -0.00556 -0.00031 -0.00586 2.16034 A11 1.91480 0.00052 0.00050 0.00021 0.00071 1.91551 A12 2.16826 -0.00037 -0.00086 -0.00069 -0.00156 2.16669 A13 2.19908 -0.00013 0.00018 0.00053 0.00071 2.19979 A14 1.90720 0.00046 -0.00022 0.00043 0.00020 1.90740 A15 1.88797 0.00075 -0.00304 0.00075 -0.00230 1.88567 A16 1.92264 -0.00001 0.00221 -0.00031 0.00189 1.92453 A17 1.92184 -0.00046 -0.00131 -0.00041 -0.00173 1.92011 A18 1.94487 -0.00046 0.00097 -0.00029 0.00067 1.94554 A19 1.87838 -0.00026 0.00131 -0.00015 0.00116 1.87954 D1 2.84059 0.00023 -0.02156 -0.00480 -0.02636 2.81423 D2 -0.22072 0.00010 -0.02034 -0.00608 -0.02643 -0.24714 D3 -1.33082 -0.00042 -0.02506 -0.00784 -0.03289 -1.36371 D4 1.89106 -0.00054 -0.02385 -0.00912 -0.03296 1.85810 D5 0.73008 -0.00024 -0.02488 -0.00661 -0.03150 0.69859 D6 -2.33122 -0.00036 -0.02366 -0.00789 -0.03156 -2.36279 D7 0.53552 -0.00006 0.01722 0.00230 0.01952 0.55504 D8 -2.67926 0.00004 0.01606 0.00341 0.01947 -2.65979 D9 -3.02596 0.00024 -0.00279 0.00085 -0.00194 -3.02790 D10 0.16232 -0.00018 0.00147 -0.00026 0.00120 0.16352 D11 3.01861 -0.00024 -0.01921 0.00250 -0.01671 3.00191 D12 -1.17224 -0.00009 -0.02274 0.00270 -0.02003 -1.19227 D13 0.87649 0.00003 -0.02170 0.00279 -0.01892 0.85757 D14 -0.17069 0.00017 -0.02358 0.00360 -0.01999 -0.19069 D15 1.92164 0.00033 -0.02712 0.00379 -0.02332 1.89832 D16 -2.31281 0.00045 -0.02608 0.00388 -0.02221 -2.33502 Item Value Threshold Converged? Maximum Force 0.001539 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.034505 0.001800 NO RMS Displacement 0.013991 0.001200 NO Predicted change in Energy=-1.593020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117410 0.220190 0.044952 2 6 0 -0.000016 -0.290140 1.448719 3 8 0 1.034828 0.013014 2.332590 4 6 0 1.774374 1.161827 2.272159 5 6 0 2.896482 1.094125 3.262097 6 1 0 3.558077 1.939635 3.111764 7 1 0 2.466390 1.130363 4.262774 8 1 0 3.428222 0.150332 3.164899 9 8 0 1.514158 2.089231 1.568794 10 8 0 -0.862281 -0.996278 1.854335 11 1 0 -0.559240 -0.361569 -0.572554 12 1 0 -0.142400 1.274503 0.012938 13 1 0 1.142967 0.129540 -0.310809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498261 0.000000 3 O 2.473431 1.394285 0.000000 4 C 2.931324 2.436129 1.367609 0.000000 5 C 4.340164 3.687035 2.344897 1.497894 0.000000 6 H 4.919351 4.516375 3.268910 2.119320 1.084064 7 H 4.912855 4.002486 2.650179 2.107706 1.089793 8 H 4.549773 3.859030 2.537702 2.134320 1.087630 9 O 2.786810 2.822861 2.263586 1.192691 2.401735 10 O 2.390283 1.186025 2.201458 3.432775 4.525470 11 H 1.085178 2.098423 3.334850 3.982321 5.363357 12 H 1.086325 2.128344 2.891022 2.964928 4.452457 13 H 1.089290 2.139739 2.648175 2.852370 4.095228 6 7 8 9 10 6 H 0.000000 7 H 1.780878 0.000000 8 H 1.794795 1.758099 0.000000 9 O 2.565296 3.013918 3.157614 0.000000 10 O 5.453465 4.626363 4.630412 3.905043 0.000000 11 H 5.985151 5.895820 5.489121 3.858856 2.526753 12 H 4.872233 4.988754 4.893666 2.414260 3.010884 13 H 4.563245 4.865260 4.159732 2.740634 3.158534 11 12 13 11 H 0.000000 12 H 1.786978 0.000000 13 H 1.790868 1.751548 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580076 -1.122774 -0.395676 2 6 0 1.258335 0.287082 -0.003789 3 8 0 -0.071298 0.695077 -0.102003 4 6 0 -1.138529 -0.138815 0.087720 5 6 0 -2.408948 0.580891 -0.246563 6 1 0 -3.233689 -0.122496 -0.230963 7 1 0 -2.565326 1.355736 0.503644 8 1 0 -2.321370 1.070321 -1.213894 9 8 0 -1.052324 -1.250888 0.510065 10 8 0 2.050574 1.111681 0.310935 11 1 0 2.647671 -1.174940 -0.583112 12 1 0 1.295861 -1.801613 0.403387 13 1 0 1.015628 -1.412275 -1.281192 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3671985 1.9082094 1.5126663 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.5829733868 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.54D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 -0.000392 -0.000597 Ang= 0.09 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723138314 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001195292 -0.001068461 0.000150471 2 6 0.000680508 0.000514046 -0.001099197 3 8 0.001058347 0.001473564 -0.000039156 4 6 -0.000953046 -0.002466497 0.002114883 5 6 -0.000875415 0.000125955 -0.000509882 6 1 0.000402925 0.000036697 0.000270539 7 1 0.000495575 -0.000159846 0.000328417 8 1 0.000266627 0.000207281 -0.000083394 9 8 0.000046441 0.000863778 -0.001448819 10 8 -0.000994595 -0.000303073 0.000430017 11 1 -0.000069015 0.000266977 -0.000077554 12 1 -0.000612859 0.000150993 -0.000031453 13 1 -0.000640788 0.000358586 -0.000004872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002466497 RMS 0.000819620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001517918 RMS 0.000497061 Search for a local minimum. Step number 27 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.97D-05 DEPred=-1.59D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 5.8223D-01 2.8307D-01 Trust test= 1.24D+00 RLast= 9.44D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 1 1 1 1 1 ITU= 0 -1 1 0 1 1 0 Eigenvalues --- 0.00136 0.00232 0.00415 0.01687 0.04397 Eigenvalues --- 0.06269 0.06872 0.07199 0.07435 0.07878 Eigenvalues --- 0.15494 0.16018 0.16353 0.16460 0.16979 Eigenvalues --- 0.18565 0.21998 0.24609 0.25305 0.29741 Eigenvalues --- 0.31090 0.31990 0.32169 0.32219 0.32384 Eigenvalues --- 0.32628 0.33230 0.35033 0.39833 0.66010 Eigenvalues --- 0.67978 0.97535 1.32013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.33395809D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.45349 -1.85058 0.00369 0.06686 0.32654 Iteration 1 RMS(Cart)= 0.01615458 RMS(Int)= 0.00023005 Iteration 2 RMS(Cart)= 0.00024031 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83130 -0.00016 0.00021 0.00032 0.00053 2.83183 R2 2.05069 -0.00005 0.00028 0.00001 0.00030 2.05099 R3 2.05286 0.00029 0.00078 -0.00018 0.00060 2.05345 R4 2.05846 -0.00063 -0.00091 -0.00003 -0.00095 2.05751 R5 2.63482 0.00075 -0.00058 -0.00077 -0.00135 2.63347 R6 2.24126 0.00105 0.00032 0.00014 0.00046 2.24173 R7 2.58441 -0.00152 0.00138 0.00055 0.00193 2.58634 R8 2.83061 0.00021 0.00016 -0.00030 -0.00014 2.83046 R9 2.25386 0.00152 -0.00028 -0.00010 -0.00038 2.25348 R10 2.04858 0.00024 0.00027 -0.00009 0.00017 2.04876 R11 2.05941 0.00010 0.00016 -0.00012 0.00004 2.05945 R12 2.05532 -0.00004 -0.00013 0.00011 -0.00002 2.05530 A1 1.87725 0.00014 -0.00061 -0.00046 -0.00108 1.87617 A2 1.91712 -0.00031 -0.00307 0.00013 -0.00295 1.91417 A3 1.92991 0.00060 0.00478 0.00056 0.00534 1.93525 A4 1.93307 -0.00034 -0.00446 0.00061 -0.00386 1.92921 A5 1.93542 -0.00010 0.00271 -0.00069 0.00202 1.93743 A6 1.87163 0.00000 0.00063 -0.00013 0.00049 1.87212 A7 2.05072 0.00071 0.00128 0.00046 0.00174 2.05246 A8 2.18977 -0.00038 -0.00200 -0.00023 -0.00224 2.18754 A9 2.04008 -0.00032 0.00085 -0.00018 0.00067 2.04075 A10 2.16034 0.00064 -0.00308 0.00006 -0.00302 2.15732 A11 1.91551 0.00053 0.00028 -0.00048 -0.00020 1.91531 A12 2.16669 -0.00034 -0.00129 -0.00001 -0.00129 2.16540 A13 2.19979 -0.00016 0.00092 0.00060 0.00152 2.20131 A14 1.90740 0.00042 0.00034 -0.00002 0.00033 1.90773 A15 1.88567 0.00085 -0.00074 0.00089 0.00016 1.88582 A16 1.92453 -0.00005 0.00051 -0.00108 -0.00056 1.92397 A17 1.92011 -0.00044 -0.00101 0.00127 0.00027 1.92039 A18 1.94554 -0.00043 -0.00008 -0.00053 -0.00060 1.94494 A19 1.87954 -0.00032 0.00092 -0.00048 0.00043 1.87996 D1 2.81423 0.00018 -0.01722 -0.00997 -0.02720 2.78703 D2 -0.24714 0.00003 -0.01935 -0.01061 -0.02997 -0.27711 D3 -1.36371 -0.00032 -0.02479 -0.00944 -0.03422 -1.39793 D4 1.85810 -0.00047 -0.02692 -0.01007 -0.03699 1.82111 D5 0.69859 -0.00015 -0.02301 -0.00918 -0.03220 0.66639 D6 -2.36279 -0.00030 -0.02514 -0.00982 -0.03496 -2.39775 D7 0.55504 -0.00009 0.00160 -0.00967 -0.00807 0.54698 D8 -2.65979 0.00003 0.00340 -0.00909 -0.00568 -2.66547 D9 -3.02790 0.00024 0.00201 0.00345 0.00545 -3.02244 D10 0.16352 -0.00025 0.00333 0.00129 0.00463 0.16815 D11 3.00191 -0.00028 -0.00718 0.00929 0.00212 3.00402 D12 -1.19227 -0.00008 -0.00861 0.01134 0.00273 -1.18955 D13 0.85757 0.00001 -0.00766 0.01067 0.00302 0.86059 D14 -0.19069 0.00021 -0.00862 0.01148 0.00286 -0.18783 D15 1.89832 0.00042 -0.01005 0.01352 0.00347 1.90179 D16 -2.33502 0.00050 -0.00910 0.01285 0.00376 -2.33126 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.059987 0.001800 NO RMS Displacement 0.016163 0.001200 NO Predicted change in Energy=-1.204775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119314 0.221434 0.046651 2 6 0 -0.002031 -0.286954 1.451089 3 8 0 1.029547 0.014566 2.338204 4 6 0 1.775831 1.159862 2.271073 5 6 0 2.897890 1.091259 3.260889 6 1 0 3.563208 1.933393 3.107414 7 1 0 2.468356 1.132441 4.261636 8 1 0 3.425858 0.145125 3.166057 9 8 0 1.519557 2.083551 1.561741 10 8 0 -0.868940 -0.989347 1.854016 11 1 0 -0.536379 -0.379244 -0.575606 12 1 0 -0.172865 1.267404 0.009685 13 1 0 1.149627 0.161284 -0.300192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498542 0.000000 3 O 2.474375 1.393571 0.000000 4 C 2.927926 2.434429 1.368631 0.000000 5 C 4.336865 3.685700 2.345489 1.497817 0.000000 6 H 4.915229 4.514895 3.270018 2.119559 1.084155 7 H 4.910603 4.002082 2.649416 2.107767 1.089812 8 H 4.546399 3.857231 2.538640 2.133840 1.087618 9 O 2.779147 2.819001 2.263561 1.192489 2.402404 10 O 2.389394 1.186270 2.201483 3.433344 4.527385 11 H 1.085335 2.097984 3.331291 3.977278 5.354930 12 H 1.086641 2.126701 2.904720 2.987115 4.475588 13 H 1.088790 2.143413 2.645199 2.828549 4.074625 6 7 8 9 10 6 H 0.000000 7 H 1.781139 0.000000 8 H 1.794493 1.758379 0.000000 9 O 2.566741 3.015669 3.156787 0.000000 10 O 5.455030 4.629920 4.631821 3.902953 0.000000 11 H 5.976582 5.891734 5.474881 3.854930 2.527031 12 H 4.898745 5.007329 4.916604 2.437061 2.996498 13 H 4.536245 4.846902 4.146850 2.701620 3.168465 11 12 13 11 H 0.000000 12 H 1.784980 0.000000 13 H 1.791826 1.751716 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576279 -1.123354 -0.395345 2 6 0 1.256816 0.287717 -0.004898 3 8 0 -0.071529 0.698517 -0.098620 4 6 0 -1.138223 -0.138350 0.088381 5 6 0 -2.409363 0.579815 -0.246130 6 1 0 -3.233550 -0.124370 -0.230897 7 1 0 -2.566690 1.354860 0.503698 8 1 0 -2.321884 1.068477 -1.213844 9 8 0 -1.048850 -1.250980 0.508018 10 8 0 2.052603 1.109955 0.307967 11 1 0 2.638584 -1.169163 -0.612972 12 1 0 1.325203 -1.794701 0.421382 13 1 0 0.987492 -1.430006 -1.258338 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3703633 1.9101027 1.5133402 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.6344513058 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.48D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000367 -0.000549 -0.000007 Ang= 0.08 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723171267 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000979670 -0.000834858 0.000155787 2 6 0.000310446 0.000238717 -0.001183745 3 8 0.001412256 0.001978254 -0.000125223 4 6 -0.001209005 -0.003010392 0.002228259 5 6 -0.000856059 0.000239065 -0.000542501 6 1 0.000331471 0.000022861 0.000277956 7 1 0.000523425 -0.000181004 0.000310535 8 1 0.000250751 0.000171741 -0.000046075 9 8 0.000085309 0.001002258 -0.001447720 10 8 -0.000758882 -0.000216343 0.000450006 11 1 -0.000032264 0.000220024 -0.000049639 12 1 -0.000431263 0.000170058 -0.000006570 13 1 -0.000605855 0.000199620 -0.000021071 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010392 RMS 0.000891919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001964938 RMS 0.000522045 Search for a local minimum. Step number 28 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -3.30D-05 DEPred=-1.20D-05 R= 2.74D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 5.8223D-01 2.4607D-01 Trust test= 2.74D+00 RLast= 8.20D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 1 1 1 1 ITU= 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00127 0.00247 0.00457 0.01716 0.04355 Eigenvalues --- 0.05993 0.06229 0.06942 0.07297 0.07531 Eigenvalues --- 0.15276 0.16026 0.16336 0.16456 0.17018 Eigenvalues --- 0.17660 0.22302 0.24373 0.25503 0.29516 Eigenvalues --- 0.31079 0.31918 0.32170 0.32216 0.32360 Eigenvalues --- 0.32603 0.33024 0.34612 0.39739 0.65556 Eigenvalues --- 0.68443 0.97891 1.15010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.73040471D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92254 0.21901 -2.43884 2.30556 -1.00828 Iteration 1 RMS(Cart)= 0.02266058 RMS(Int)= 0.00024144 Iteration 2 RMS(Cart)= 0.00033899 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83183 -0.00018 0.00032 -0.00009 0.00024 2.83207 R2 2.05099 -0.00007 0.00022 0.00020 0.00042 2.05140 R3 2.05345 0.00028 0.00043 0.00079 0.00122 2.05467 R4 2.05751 -0.00058 -0.00083 -0.00086 -0.00169 2.05582 R5 2.63347 0.00086 -0.00098 0.00084 -0.00014 2.63332 R6 2.24173 0.00084 0.00019 0.00033 0.00052 2.24225 R7 2.58634 -0.00196 0.00126 -0.00184 -0.00059 2.58575 R8 2.83046 0.00017 -0.00016 -0.00017 -0.00032 2.83014 R9 2.25348 0.00162 -0.00032 0.00091 0.00059 2.25407 R10 2.04876 0.00019 0.00015 0.00018 0.00033 2.04908 R11 2.05945 0.00007 -0.00004 0.00002 -0.00003 2.05942 R12 2.05530 -0.00003 -0.00010 0.00028 0.00018 2.05548 A1 1.87617 0.00011 -0.00060 0.00038 -0.00022 1.87594 A2 1.91417 -0.00025 -0.00264 -0.00273 -0.00538 1.90879 A3 1.93525 0.00048 0.00387 0.00308 0.00695 1.94220 A4 1.92921 -0.00023 -0.00394 -0.00175 -0.00570 1.92351 A5 1.93743 -0.00012 0.00146 0.00051 0.00198 1.93941 A6 1.87212 0.00000 0.00171 0.00044 0.00215 1.87427 A7 2.05246 0.00063 -0.00011 0.00020 0.00009 2.05255 A8 2.18754 -0.00021 -0.00159 -0.00012 -0.00172 2.18582 A9 2.04075 -0.00041 0.00168 0.00006 0.00173 2.04249 A10 2.15732 0.00086 -0.00445 -0.00225 -0.00670 2.15062 A11 1.91531 0.00056 0.00087 0.00083 0.00169 1.91700 A12 2.16540 -0.00024 -0.00227 -0.00024 -0.00251 2.16289 A13 2.20131 -0.00030 0.00141 -0.00037 0.00103 2.20234 A14 1.90773 0.00037 0.00075 -0.00026 0.00049 1.90822 A15 1.88582 0.00087 0.00066 0.00275 0.00341 1.88924 A16 1.92397 -0.00002 -0.00043 -0.00101 -0.00144 1.92253 A17 1.92039 -0.00045 0.00025 -0.00002 0.00024 1.92063 A18 1.94494 -0.00039 -0.00102 -0.00138 -0.00241 1.94253 A19 1.87996 -0.00036 -0.00019 0.00005 -0.00014 1.87983 D1 2.78703 0.00018 -0.03279 0.00213 -0.03066 2.75637 D2 -0.27711 0.00002 -0.03234 -0.00001 -0.03235 -0.30946 D3 -1.39793 -0.00018 -0.03939 -0.00132 -0.04070 -1.43863 D4 1.82111 -0.00033 -0.03893 -0.00346 -0.04239 1.77872 D5 0.66639 -0.00004 -0.03659 -0.00060 -0.03718 0.62921 D6 -2.39775 -0.00020 -0.03614 -0.00274 -0.03888 -2.43662 D7 0.54698 0.00001 0.02068 0.00618 0.02687 0.57385 D8 -2.66547 0.00016 0.02014 0.00813 0.02827 -2.63720 D9 -3.02244 0.00019 0.00361 0.00114 0.00475 -3.01770 D10 0.16815 -0.00023 0.00342 -0.00338 0.00005 0.16820 D11 3.00402 -0.00023 0.01166 0.00411 0.01577 3.01979 D12 -1.18955 -0.00004 0.01281 0.00556 0.01837 -1.17118 D13 0.86059 0.00002 0.01272 0.00667 0.01939 0.87998 D14 -0.18783 0.00020 0.01173 0.00875 0.02048 -0.16735 D15 1.90179 0.00039 0.01287 0.01020 0.02307 1.92486 D16 -2.33126 0.00046 0.01278 0.01131 0.02410 -2.30716 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.064256 0.001800 NO RMS Displacement 0.022652 0.001200 NO Predicted change in Energy=-2.721629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128484 0.214689 0.045422 2 6 0 -0.008797 -0.275886 1.454853 3 8 0 1.024751 0.014706 2.343202 4 6 0 1.769090 1.161020 2.278189 5 6 0 2.900155 1.088729 3.257174 6 1 0 3.553961 1.941840 3.113963 7 1 0 2.481931 1.103418 4.263420 8 1 0 3.440424 0.152347 3.137113 9 8 0 1.505977 2.086514 1.573199 10 8 0 -0.893070 -0.955344 1.860179 11 1 0 -0.512952 -0.400451 -0.577951 12 1 0 -0.183352 1.255018 -0.006217 13 1 0 1.162368 0.168174 -0.289889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498668 0.000000 3 O 2.474486 1.393495 0.000000 4 C 2.927863 2.429704 1.368321 0.000000 5 C 4.331451 3.684093 2.346490 1.497647 0.000000 6 H 4.912524 4.512671 3.271822 2.119896 1.084329 7 H 4.911218 3.999282 2.644978 2.110119 1.089797 8 H 4.531157 3.861412 2.546510 2.132727 1.087712 9 O 2.781245 2.808822 2.262051 1.192803 2.403139 10 O 2.388701 1.186546 2.202804 3.426489 4.529723 11 H 1.085555 2.098089 3.327164 3.975354 5.345572 12 H 1.087287 2.123408 2.918502 3.006556 4.492815 13 H 1.087894 2.147776 2.641147 2.819376 4.055735 6 7 8 9 10 6 H 0.000000 7 H 1.781418 0.000000 8 H 1.793240 1.758355 0.000000 9 O 2.566928 3.025930 3.151017 0.000000 10 O 5.453598 4.626522 4.651528 3.884674 0.000000 11 H 5.971292 5.888108 5.453115 3.858564 2.529204 12 H 4.916783 5.035526 4.922210 2.457595 2.978731 13 H 4.522369 4.832034 4.115110 2.696145 3.179609 11 12 13 11 H 0.000000 12 H 1.782160 0.000000 13 H 1.792487 1.752901 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574625 -1.118969 -0.411688 2 6 0 1.253762 0.288178 -0.007966 3 8 0 -0.073278 0.701665 -0.107072 4 6 0 -1.136477 -0.135859 0.094086 5 6 0 -2.411390 0.568713 -0.253939 6 1 0 -3.234353 -0.136005 -0.210671 7 1 0 -2.566949 1.369460 0.468740 8 1 0 -2.331632 1.023012 -1.239011 9 8 0 -1.039468 -1.241920 0.529973 10 8 0 2.049616 1.104297 0.321364 11 1 0 2.632578 -1.156112 -0.652072 12 1 0 1.353346 -1.790421 0.414375 13 1 0 0.968923 -1.434647 -1.258439 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3721552 1.9082768 1.5196314 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7056687532 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.47D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001714 -0.000613 -0.000852 Ang= 0.23 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723214447 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199603 -0.000236545 0.000258700 2 6 -0.000284230 -0.000252761 -0.001036429 3 8 0.001438480 0.002060932 -0.000078591 4 6 -0.001105816 -0.002830959 0.001642940 5 6 -0.000602201 0.000375352 -0.000341966 6 1 0.000174165 -0.000012111 0.000196463 7 1 0.000405396 -0.000172464 0.000171080 8 1 0.000155504 0.000060808 -0.000004598 9 8 0.000172297 0.000867267 -0.001024798 10 8 -0.000249553 -0.000018446 0.000342578 11 1 0.000114682 0.000103009 -0.000015884 12 1 -0.000154991 -0.000009310 -0.000119138 13 1 -0.000263338 0.000065230 0.000009642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830959 RMS 0.000763421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001892844 RMS 0.000443232 Search for a local minimum. Step number 29 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -4.32D-05 DEPred=-2.72D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.8223D-01 3.3645D-01 Trust test= 1.59D+00 RLast= 1.12D-01 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 1 1 1 ITU= 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00143 0.00166 0.00312 0.01766 0.04398 Eigenvalues --- 0.05634 0.06446 0.06906 0.07265 0.07523 Eigenvalues --- 0.15458 0.16040 0.16365 0.16468 0.16821 Eigenvalues --- 0.17678 0.22746 0.24232 0.25947 0.29099 Eigenvalues --- 0.31082 0.31876 0.32152 0.32193 0.32330 Eigenvalues --- 0.32571 0.32958 0.34635 0.39669 0.55251 Eigenvalues --- 0.66391 0.98471 1.05900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.49307015D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06289 -0.18143 -1.32821 -0.60484 1.05159 Iteration 1 RMS(Cart)= 0.02864115 RMS(Int)= 0.00051225 Iteration 2 RMS(Cart)= 0.00053790 RMS(Int)= 0.00001951 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83207 -0.00017 -0.00083 0.00018 -0.00065 2.83142 R2 2.05140 -0.00012 -0.00027 0.00020 -0.00007 2.05134 R3 2.05467 0.00004 0.00061 0.00010 0.00071 2.05538 R4 2.05582 -0.00026 -0.00232 0.00061 -0.00171 2.05411 R5 2.63332 0.00090 -0.00041 0.00204 0.00163 2.63495 R6 2.24225 0.00031 0.00063 -0.00041 0.00022 2.24247 R7 2.58575 -0.00189 -0.00136 -0.00266 -0.00402 2.58174 R8 2.83014 0.00010 -0.00089 0.00033 -0.00056 2.82958 R9 2.25407 0.00124 0.00036 0.00094 0.00131 2.25538 R10 2.04908 0.00007 -0.00019 0.00012 -0.00007 2.04901 R11 2.05942 0.00000 -0.00067 -0.00005 -0.00072 2.05870 R12 2.05548 0.00003 0.00013 0.00071 0.00084 2.05632 A1 1.87594 0.00008 -0.00180 0.00122 -0.00054 1.87541 A2 1.90879 0.00007 -0.00131 -0.00054 -0.00185 1.90694 A3 1.94220 0.00013 0.00499 0.00010 0.00510 1.94730 A4 1.92351 -0.00014 -0.00491 0.00012 -0.00476 1.91875 A5 1.93941 -0.00010 0.00109 -0.00028 0.00087 1.94028 A6 1.87427 -0.00004 0.00168 -0.00063 0.00101 1.87528 A7 2.05255 0.00040 0.00321 -0.00150 0.00171 2.05426 A8 2.18582 0.00004 -0.00258 0.00190 -0.00068 2.18513 A9 2.04249 -0.00043 -0.00035 -0.00048 -0.00083 2.04165 A10 2.15062 0.00117 0.00060 -0.00043 0.00017 2.15079 A11 1.91700 0.00036 0.00099 0.00078 0.00174 1.91875 A12 2.16289 0.00004 -0.00179 0.00078 -0.00103 2.16186 A13 2.20234 -0.00039 0.00134 -0.00163 -0.00031 2.20203 A14 1.90822 0.00024 0.00102 -0.00011 0.00089 1.90911 A15 1.88924 0.00064 0.00847 0.00031 0.00876 1.89800 A16 1.92253 -0.00004 -0.00511 0.00021 -0.00490 1.91763 A17 1.92063 -0.00030 0.00248 -0.00003 0.00242 1.92304 A18 1.94253 -0.00023 -0.00425 -0.00012 -0.00439 1.93814 A19 1.87983 -0.00029 -0.00225 -0.00024 -0.00249 1.87734 D1 2.75637 -0.00001 -0.01892 -0.00743 -0.02635 2.73002 D2 -0.30946 -0.00007 -0.02331 -0.00616 -0.02948 -0.33894 D3 -1.43863 -0.00010 -0.02649 -0.00688 -0.03340 -1.47204 D4 1.77872 -0.00016 -0.03089 -0.00561 -0.03653 1.74219 D5 0.62921 -0.00002 -0.02230 -0.00794 -0.03021 0.59900 D6 -2.43662 -0.00008 -0.02670 -0.00668 -0.03334 -2.46996 D7 0.57385 -0.00002 -0.00274 0.00334 0.00060 0.57444 D8 -2.63720 0.00005 0.00117 0.00229 0.00346 -2.63374 D9 -3.01770 0.00008 0.01074 -0.00237 0.00835 -3.00935 D10 0.16820 -0.00018 -0.00165 -0.00063 -0.00226 0.16594 D11 3.01979 -0.00014 0.04671 0.00290 0.04959 3.06938 D12 -1.17118 0.00002 0.05531 0.00299 0.05831 -1.11288 D13 0.87998 0.00002 0.05468 0.00299 0.05765 0.93763 D14 -0.16735 0.00014 0.05928 0.00120 0.06048 -0.10687 D15 1.92486 0.00029 0.06788 0.00128 0.06919 1.99405 D16 -2.30716 0.00030 0.06725 0.00129 0.06854 -2.23862 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.096105 0.001800 NO RMS Displacement 0.028652 0.001200 NO Predicted change in Energy=-2.007691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131717 0.208730 0.045530 2 6 0 -0.017629 -0.263014 1.459790 3 8 0 1.013791 0.027008 2.352139 4 6 0 1.769194 1.163057 2.279686 5 6 0 2.900484 1.087176 3.257681 6 1 0 3.535271 1.958581 3.141986 7 1 0 2.489794 1.052561 4.266128 8 1 0 3.464004 0.169591 3.100947 9 8 0 1.520343 2.082458 1.560517 10 8 0 -0.912802 -0.926008 1.868778 11 1 0 -0.492269 -0.425144 -0.576725 12 1 0 -0.201748 1.241589 -0.025248 13 1 0 1.168822 0.178189 -0.278551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498325 0.000000 3 O 2.476191 1.394355 0.000000 4 C 2.929765 2.428712 1.366196 0.000000 5 C 4.330780 3.683858 2.345970 1.497348 0.000000 6 H 4.922824 4.515348 3.273026 2.120247 1.084291 7 H 4.907752 3.986658 2.625586 2.115993 1.089417 8 H 4.521199 3.873282 2.566045 2.129278 1.088156 9 O 2.781066 2.806554 2.260119 1.193495 2.403278 10 O 2.388071 1.186662 2.203097 3.424345 4.530244 11 H 1.085520 2.097369 3.324289 3.974377 5.338590 12 H 1.087661 2.122043 2.933379 3.033727 4.519437 13 H 1.086990 2.150384 2.639587 2.806241 4.041021 6 7 8 9 10 6 H 0.000000 7 H 1.782579 0.000000 8 H 1.790879 1.756806 0.000000 9 O 2.564435 3.053007 3.132061 0.000000 10 O 5.452272 4.608653 4.677073 3.881506 0.000000 11 H 5.977627 5.876183 5.434250 3.860890 2.531442 12 H 4.950834 5.069126 4.935586 2.487430 2.965031 13 H 4.524373 4.812858 4.085210 2.670577 3.188013 11 12 13 11 H 0.000000 12 H 1.779474 0.000000 13 H 1.792244 1.753123 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575012 -1.117799 -0.414604 2 6 0 1.253049 0.288310 -0.009421 3 8 0 -0.075001 0.702350 -0.104705 4 6 0 -1.136294 -0.133550 0.098815 5 6 0 -2.412096 0.565473 -0.255792 6 1 0 -3.240539 -0.127640 -0.161120 7 1 0 -2.548678 1.409002 0.419953 8 1 0 -2.347886 0.961947 -1.267112 9 8 0 -1.036973 -1.241088 0.532318 10 8 0 2.048820 1.104022 0.321534 11 1 0 2.626428 -1.146631 -0.683018 12 1 0 1.387937 -1.784598 0.424078 13 1 0 0.949952 -1.448960 -1.239940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3736803 1.9079840 1.5204428 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7221113635 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.42D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002068 -0.000548 -0.000349 Ang= 0.25 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723260523 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143787 0.000022931 0.000136989 2 6 -0.000477501 -0.000255332 -0.000332798 3 8 0.000695419 0.000999039 -0.000017181 4 6 -0.000601749 -0.001511979 0.000428070 5 6 -0.000166827 0.000288370 -0.000010310 6 1 0.000072373 0.000000074 0.000005400 7 1 0.000072271 -0.000110128 0.000081891 8 1 0.000118416 0.000013137 0.000004191 9 8 0.000083020 0.000482076 -0.000366543 10 8 0.000092426 0.000095764 0.000121023 11 1 0.000049595 -0.000062754 -0.000052534 12 1 0.000136425 0.000056790 0.000054909 13 1 0.000069919 -0.000017988 -0.000053107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511979 RMS 0.000370724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934726 RMS 0.000195533 Search for a local minimum. Step number 30 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -4.61D-05 DEPred=-2.01D-05 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.8223D-01 5.0797D-01 Trust test= 2.29D+00 RLast= 1.69D-01 DXMaxT set to 5.08D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 1 1 ITU= 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00109 0.00174 0.00469 0.01728 0.04260 Eigenvalues --- 0.05543 0.06203 0.06897 0.07248 0.07546 Eigenvalues --- 0.15358 0.15963 0.16182 0.16417 0.16640 Eigenvalues --- 0.17377 0.22425 0.23962 0.25173 0.28817 Eigenvalues --- 0.31033 0.31761 0.32138 0.32195 0.32319 Eigenvalues --- 0.32548 0.33216 0.34474 0.39661 0.42073 Eigenvalues --- 0.68340 0.98146 1.04070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.65436411D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27126 0.17421 -0.99433 0.08472 0.46413 Iteration 1 RMS(Cart)= 0.02122227 RMS(Int)= 0.00034105 Iteration 2 RMS(Cart)= 0.00034992 RMS(Int)= 0.00001510 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83142 -0.00007 -0.00066 0.00004 -0.00062 2.83080 R2 2.05134 0.00004 -0.00021 0.00017 -0.00003 2.05130 R3 2.05538 0.00001 0.00006 -0.00019 -0.00013 2.05525 R4 2.05411 0.00008 -0.00046 0.00063 0.00017 2.05428 R5 2.63495 0.00032 0.00136 0.00056 0.00193 2.63688 R6 2.24247 -0.00008 -0.00005 -0.00033 -0.00038 2.24209 R7 2.58174 -0.00093 -0.00291 -0.00020 -0.00312 2.57862 R8 2.82958 0.00012 -0.00030 0.00044 0.00014 2.82972 R9 2.25538 0.00057 0.00085 0.00008 0.00093 2.25631 R10 2.04901 0.00004 -0.00014 0.00007 -0.00008 2.04894 R11 2.05870 0.00005 -0.00041 0.00009 -0.00032 2.05838 R12 2.05632 0.00005 0.00039 0.00023 0.00063 2.05694 A1 1.87541 0.00007 0.00030 0.00073 0.00107 1.87648 A2 1.90694 -0.00006 0.00064 -0.00038 0.00028 1.90721 A3 1.94730 0.00001 -0.00058 -0.00025 -0.00082 1.94648 A4 1.91875 0.00009 -0.00011 0.00097 0.00090 1.91965 A5 1.94028 -0.00006 -0.00089 -0.00021 -0.00106 1.93922 A6 1.87528 -0.00004 0.00053 -0.00084 -0.00032 1.87495 A7 2.05426 -0.00018 -0.00011 -0.00116 -0.00127 2.05299 A8 2.18513 0.00026 0.00072 0.00094 0.00167 2.18680 A9 2.04165 -0.00007 -0.00061 0.00020 -0.00041 2.04124 A10 2.15079 0.00014 0.00144 -0.00076 0.00068 2.15148 A11 1.91875 0.00029 0.00101 0.00055 0.00153 1.92028 A12 2.16186 0.00004 0.00003 0.00025 0.00026 2.16212 A13 2.20203 -0.00033 -0.00079 -0.00087 -0.00168 2.20035 A14 1.90911 0.00002 0.00019 -0.00026 -0.00010 1.90901 A15 1.89800 0.00016 0.00488 -0.00054 0.00433 1.90233 A16 1.91763 0.00006 -0.00254 0.00015 -0.00240 1.91523 A17 1.92304 -0.00003 0.00142 0.00129 0.00268 1.92572 A18 1.93814 -0.00011 -0.00225 -0.00063 -0.00290 1.93525 A19 1.87734 -0.00010 -0.00151 0.00000 -0.00150 1.87584 D1 2.73002 0.00001 0.00636 -0.00386 0.00251 2.73252 D2 -0.33894 -0.00004 0.00630 -0.00355 0.00276 -0.33618 D3 -1.47204 0.00011 0.00686 -0.00248 0.00436 -1.46768 D4 1.74219 0.00006 0.00680 -0.00217 0.00461 1.74681 D5 0.59900 0.00003 0.00753 -0.00392 0.00363 0.60262 D6 -2.46996 -0.00002 0.00748 -0.00361 0.00388 -2.46608 D7 0.57444 0.00001 0.00750 0.00194 0.00944 0.58389 D8 -2.63374 0.00007 0.00761 0.00169 0.00930 -2.62444 D9 -3.00935 -0.00006 0.00228 -0.00003 0.00225 -3.00710 D10 0.16594 -0.00004 -0.00369 0.00225 -0.00145 0.16449 D11 3.06938 0.00001 0.02707 0.00794 0.03500 3.10439 D12 -1.11288 0.00009 0.03180 0.00903 0.04085 -1.07203 D13 0.93763 0.00010 0.03140 0.00880 0.04019 0.97783 D14 -0.10687 0.00000 0.03324 0.00562 0.03885 -0.06802 D15 1.99405 0.00007 0.03797 0.00671 0.04470 2.03875 D16 -2.23862 0.00008 0.03757 0.00649 0.04404 -2.19458 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.075012 0.001800 NO RMS Displacement 0.021227 0.001200 NO Predicted change in Energy=-9.928010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134096 0.202826 0.045040 2 6 0 -0.023705 -0.256264 1.462196 3 8 0 1.009055 0.032921 2.354860 4 6 0 1.766667 1.165462 2.281605 5 6 0 2.899939 1.088246 3.257312 6 1 0 3.516082 1.975522 3.164007 7 1 0 2.495076 1.012867 4.265711 8 1 0 3.484234 0.188859 3.071550 9 8 0 1.521568 2.084704 1.560134 10 8 0 -0.924777 -0.908296 1.875250 11 1 0 -0.495046 -0.428302 -0.574777 12 1 0 -0.185933 1.239230 -0.034352 13 1 0 1.171715 0.156997 -0.275878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497997 0.000000 3 O 2.475821 1.395375 0.000000 4 C 2.931583 2.428614 1.364547 0.000000 5 C 4.330421 3.684812 2.345969 1.497421 0.000000 6 H 4.930338 4.517424 3.273164 2.120208 1.084250 7 H 4.903515 3.976763 2.611495 2.119090 1.089249 8 H 4.514796 3.885072 2.581564 2.127863 1.088487 9 O 2.786047 2.806705 2.259219 1.193985 2.402758 10 O 2.388613 1.186462 2.203548 3.421910 4.530422 11 H 1.085502 2.097860 3.325329 3.976726 5.339545 12 H 1.087592 2.121904 2.931128 3.030140 4.514471 13 H 1.087079 2.149584 2.638680 2.812772 4.041956 6 7 8 9 10 6 H 0.000000 7 H 1.784071 0.000000 8 H 1.789337 1.755974 0.000000 9 O 2.561721 3.068664 3.119401 0.000000 10 O 5.449636 4.593535 4.698325 3.878396 0.000000 11 H 5.987155 5.869252 5.432426 3.865201 2.533317 12 H 4.947377 5.072435 4.921385 2.484507 2.967211 13 H 4.542675 4.807268 4.068664 2.685031 3.187080 11 12 13 11 H 0.000000 12 H 1.779965 0.000000 13 H 1.791649 1.752932 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575860 -1.116664 -0.419641 2 6 0 1.253782 0.287710 -0.009767 3 8 0 -0.075342 0.701371 -0.106636 4 6 0 -1.135728 -0.131843 0.101514 5 6 0 -2.412280 0.563042 -0.258791 6 1 0 -3.243719 -0.119989 -0.125461 7 1 0 -2.533408 1.436257 0.380965 8 1 0 -2.361088 0.915843 -1.287243 9 8 0 -1.036969 -1.238094 0.539754 10 8 0 2.047694 1.103065 0.325779 11 1 0 2.628260 -1.146611 -0.683972 12 1 0 1.382828 -1.787337 0.414500 13 1 0 0.954251 -1.442368 -1.249857 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3727382 1.9061211 1.5217352 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7107436865 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.44D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001337 -0.000070 -0.000037 Ang= 0.15 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723276053 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028427 0.000032220 0.000011096 2 6 -0.000177018 -0.000059966 -0.000009769 3 8 0.000158257 0.000221496 0.000012320 4 6 -0.000174263 -0.000455469 -0.000011009 5 6 -0.000068740 0.000121539 0.000080939 6 1 0.000031406 0.000022553 -0.000007474 7 1 -0.000029938 -0.000066091 0.000022983 8 1 0.000095770 0.000006667 -0.000036840 9 8 -0.000005456 0.000107120 -0.000163640 10 8 0.000030767 0.000042179 0.000031158 11 1 -0.000009791 -0.000045122 -0.000010449 12 1 0.000061674 0.000059524 0.000061313 13 1 0.000115759 0.000013349 0.000019371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455469 RMS 0.000108892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443256 RMS 0.000116748 Search for a local minimum. Step number 31 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.55D-05 DEPred=-9.93D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 8.5431D-01 3.0438D-01 Trust test= 1.56D+00 RLast= 1.01D-01 DXMaxT set to 5.08D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 1 ITU= 1 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00044 0.00178 0.00402 0.01700 0.04389 Eigenvalues --- 0.05810 0.06535 0.06940 0.07169 0.07500 Eigenvalues --- 0.15460 0.16017 0.16282 0.16455 0.16825 Eigenvalues --- 0.17787 0.20558 0.24003 0.25150 0.29107 Eigenvalues --- 0.31009 0.31866 0.32147 0.32208 0.32326 Eigenvalues --- 0.32547 0.33280 0.34458 0.39851 0.44074 Eigenvalues --- 0.72887 0.97467 1.04974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.60792953D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.01138 1.69830 -0.45350 -1.35115 1.11773 Iteration 1 RMS(Cart)= 0.00793531 RMS(Int)= 0.00005207 Iteration 2 RMS(Cart)= 0.00005081 RMS(Int)= 0.00001581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83080 -0.00005 -0.00036 0.00002 -0.00034 2.83047 R2 2.05130 0.00004 -0.00024 0.00024 0.00000 2.05130 R3 2.05525 0.00004 0.00024 -0.00033 -0.00009 2.05516 R4 2.05428 0.00010 -0.00068 0.00078 0.00010 2.05438 R5 2.63688 -0.00007 0.00064 0.00038 0.00103 2.63790 R6 2.24209 -0.00004 0.00014 -0.00035 -0.00022 2.24187 R7 2.57862 -0.00030 -0.00191 0.00031 -0.00159 2.57703 R8 2.82972 0.00006 -0.00044 0.00053 0.00009 2.82981 R9 2.25631 0.00018 0.00053 -0.00005 0.00048 2.25678 R10 2.04894 0.00004 -0.00009 0.00005 -0.00004 2.04890 R11 2.05838 0.00003 -0.00022 0.00010 -0.00012 2.05826 R12 2.05694 0.00006 0.00001 0.00025 0.00026 2.05720 A1 1.87648 0.00002 -0.00029 0.00078 0.00053 1.87700 A2 1.90721 -0.00008 0.00049 -0.00034 0.00017 1.90738 A3 1.94648 -0.00006 -0.00001 -0.00035 -0.00035 1.94613 A4 1.91965 0.00007 -0.00120 0.00165 0.00050 1.92016 A5 1.93922 0.00004 -0.00012 -0.00036 -0.00045 1.93877 A6 1.87495 0.00000 0.00097 -0.00134 -0.00038 1.87457 A7 2.05299 -0.00035 0.00053 -0.00104 -0.00051 2.05248 A8 2.18680 0.00023 -0.00006 0.00092 0.00087 2.18767 A9 2.04124 0.00013 -0.00050 0.00015 -0.00035 2.04089 A10 2.15148 -0.00044 0.00124 -0.00067 0.00057 2.15205 A11 1.92028 0.00015 0.00026 0.00050 0.00074 1.92102 A12 2.16212 -0.00009 -0.00012 0.00042 0.00028 2.16240 A13 2.20035 -0.00006 0.00003 -0.00098 -0.00097 2.19938 A14 1.90901 0.00000 0.00046 -0.00054 -0.00010 1.90891 A15 1.90233 -0.00001 0.00226 -0.00036 0.00189 1.90422 A16 1.91523 0.00003 -0.00065 -0.00032 -0.00097 1.91426 A17 1.92572 0.00003 -0.00130 0.00251 0.00118 1.92690 A18 1.93525 -0.00005 0.00002 -0.00131 -0.00130 1.93394 A19 1.87584 0.00000 -0.00070 0.00004 -0.00066 1.87518 D1 2.73252 0.00002 0.00261 -0.00120 0.00142 2.73394 D2 -0.33618 -0.00002 0.00290 -0.00161 0.00129 -0.33488 D3 -1.46768 0.00007 0.00140 0.00104 0.00242 -1.46526 D4 1.74681 0.00003 0.00169 0.00063 0.00229 1.74910 D5 0.60262 0.00000 0.00288 -0.00106 0.00185 0.60447 D6 -2.46608 -0.00005 0.00317 -0.00147 0.00172 -2.46436 D7 0.58389 -0.00006 0.00615 -0.00436 0.00180 0.58568 D8 -2.62444 -0.00002 0.00592 -0.00394 0.00196 -2.62248 D9 -3.00710 -0.00009 -0.00153 0.00185 0.00034 -3.00676 D10 0.16449 -0.00005 -0.00525 0.00401 -0.00125 0.16324 D11 3.10439 0.00005 -0.00002 0.01440 0.01437 3.11876 D12 -1.07203 0.00008 -0.00002 0.01692 0.01692 -1.05511 D13 0.97783 0.00009 0.00010 0.01657 0.01667 0.99450 D14 -0.06802 0.00000 0.00383 0.01221 0.01603 -0.05199 D15 2.03875 0.00003 0.00383 0.01473 0.01858 2.05733 D16 -2.19458 0.00004 0.00396 0.01438 0.01833 -2.17625 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.028360 0.001800 NO RMS Displacement 0.007936 0.001200 NO Predicted change in Energy=-4.690907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134466 0.200871 0.045003 2 6 0 -0.026035 -0.253996 1.463029 3 8 0 1.007250 0.035355 2.355882 4 6 0 1.766276 1.165876 2.281750 5 6 0 2.899544 1.088764 3.257543 6 1 0 3.508336 1.981949 3.173000 7 1 0 2.496610 0.997859 4.265366 8 1 0 3.492143 0.196877 3.061409 9 8 0 1.523975 2.084494 1.558125 10 8 0 -0.928777 -0.902445 1.877746 11 1 0 -0.496557 -0.429062 -0.574115 12 1 0 -0.180453 1.238572 -0.037161 13 1 0 1.172195 0.149658 -0.274919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497819 0.000000 3 O 2.475744 1.395918 0.000000 4 C 2.932077 2.428727 1.363705 0.000000 5 C 4.330637 3.685416 2.345941 1.497469 0.000000 6 H 4.933518 4.518321 3.272971 2.120160 1.084230 7 H 4.901670 3.972904 2.605904 2.120459 1.089186 8 H 4.513614 3.890459 2.588155 2.127308 1.088625 9 O 2.787169 2.807153 2.258847 1.194237 2.402433 10 O 2.388878 1.186348 2.203698 3.421181 4.530430 11 H 1.085501 2.098094 3.325959 3.977462 5.340309 12 H 1.087543 2.121832 2.930021 3.028595 4.512637 13 H 1.087131 2.149221 2.638443 2.814638 4.042764 6 7 8 9 10 6 H 0.000000 7 H 1.784737 0.000000 8 H 1.788630 1.755611 0.000000 9 O 2.560474 3.075052 3.113943 0.000000 10 O 5.448430 4.587500 4.706814 3.878138 0.000000 11 H 5.991078 5.866492 5.433099 3.866130 2.534271 12 H 4.946202 5.073100 4.916729 2.483062 2.968301 13 H 4.550054 4.804966 4.063923 2.688380 3.186686 11 12 13 11 H 0.000000 12 H 1.780237 0.000000 13 H 1.791415 1.752689 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576193 -1.116556 -0.420259 2 6 0 1.254286 0.287510 -0.009849 3 8 0 -0.075467 0.700916 -0.107014 4 6 0 -1.135459 -0.131148 0.102220 5 6 0 -2.412386 0.562633 -0.259083 6 1 0 -3.244857 -0.115965 -0.110588 7 1 0 -2.527019 1.446847 0.366499 8 1 0 -2.367084 0.898524 -1.293602 9 8 0 -1.037218 -1.237559 0.540859 10 8 0 2.047414 1.103169 0.326408 11 1 0 2.628922 -1.147415 -0.683172 12 1 0 1.380668 -1.787994 0.412622 13 1 0 0.955736 -1.440836 -1.251960 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3727342 1.9056861 1.5218328 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7069721234 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.45D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000516 -0.000032 0.000012 Ang= 0.06 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723280547 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044172 0.000010681 -0.000074627 2 6 0.000013865 0.000056952 0.000152506 3 8 -0.000142704 -0.000177708 0.000008620 4 6 0.000053577 0.000101834 -0.000219875 5 6 -0.000032593 0.000031698 0.000123437 6 1 0.000017978 0.000044633 0.000008765 7 1 -0.000070949 -0.000038681 -0.000016569 8 1 0.000087508 -0.000007864 -0.000063239 9 8 -0.000042177 -0.000078357 -0.000042132 10 8 -0.000020079 0.000004513 -0.000007916 11 1 -0.000041565 -0.000033028 0.000017092 12 1 0.000014343 0.000069947 0.000064321 13 1 0.000118624 0.000015379 0.000049617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219875 RMS 0.000076031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598621 RMS 0.000125655 Search for a local minimum. Step number 32 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -4.49D-06 DEPred=-4.69D-06 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.5431D-01 1.2567D-01 Trust test= 9.58D-01 RLast= 4.19D-02 DXMaxT set to 5.08D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 ITU= 1 1 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00045 0.00121 0.00356 0.01723 0.04376 Eigenvalues --- 0.05128 0.06553 0.06963 0.07215 0.07468 Eigenvalues --- 0.15158 0.16163 0.16203 0.16465 0.16770 Eigenvalues --- 0.17477 0.20600 0.24068 0.25204 0.28862 Eigenvalues --- 0.30978 0.31724 0.32146 0.32207 0.32319 Eigenvalues --- 0.32554 0.32998 0.34415 0.39769 0.43608 Eigenvalues --- 0.71559 0.97338 1.04173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.53226549D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.22997 2.27377 -0.84364 -0.22161 0.02144 Iteration 1 RMS(Cart)= 0.02899415 RMS(Int)= 0.00066639 Iteration 2 RMS(Cart)= 0.00068342 RMS(Int)= 0.00001081 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83047 -0.00002 -0.00037 0.00000 -0.00037 2.83010 R2 2.05130 0.00003 -0.00006 0.00004 -0.00002 2.05128 R3 2.05516 0.00006 0.00009 -0.00032 -0.00023 2.05493 R4 2.05438 0.00009 -0.00025 0.00083 0.00058 2.05496 R5 2.63790 -0.00025 0.00108 -0.00028 0.00079 2.63870 R6 2.24187 0.00001 -0.00010 -0.00022 -0.00032 2.24155 R7 2.57703 0.00006 -0.00209 0.00102 -0.00106 2.57597 R8 2.82981 0.00004 -0.00007 0.00019 0.00012 2.82992 R9 2.25678 -0.00003 0.00063 -0.00035 0.00028 2.25706 R10 2.04890 0.00005 -0.00006 -0.00008 -0.00014 2.04876 R11 2.05826 0.00001 -0.00033 -0.00022 -0.00055 2.05771 R12 2.05720 0.00007 0.00050 0.00057 0.00107 2.05827 A1 1.87700 -0.00002 0.00036 0.00015 0.00051 1.87751 A2 1.90738 -0.00009 -0.00017 0.00114 0.00096 1.90834 A3 1.94613 -0.00008 0.00044 -0.00237 -0.00193 1.94420 A4 1.92016 0.00006 -0.00051 0.00238 0.00187 1.92203 A5 1.93877 0.00008 -0.00043 -0.00018 -0.00061 1.93816 A6 1.87457 0.00004 0.00029 -0.00102 -0.00073 1.87384 A7 2.05248 -0.00036 -0.00036 -0.00080 -0.00116 2.05132 A8 2.18767 0.00016 0.00058 0.00078 0.00135 2.18902 A9 2.04089 0.00019 -0.00021 0.00005 -0.00016 2.04073 A10 2.15205 -0.00060 0.00019 -0.00022 -0.00002 2.15202 A11 1.92102 0.00006 0.00100 -0.00044 0.00055 1.92157 A12 2.16240 -0.00013 -0.00022 0.00033 0.00010 2.16250 A13 2.19938 0.00007 -0.00064 0.00008 -0.00057 2.19881 A14 1.90891 0.00001 0.00019 -0.00044 -0.00029 1.90862 A15 1.90422 -0.00009 0.00388 0.00022 0.00408 1.90830 A16 1.91426 0.00001 -0.00226 -0.00162 -0.00389 1.91037 A17 1.92690 0.00004 0.00182 0.00343 0.00521 1.93211 A18 1.93394 -0.00003 -0.00225 -0.00156 -0.00383 1.93011 A19 1.87518 0.00005 -0.00125 -0.00001 -0.00125 1.87393 D1 2.73394 0.00003 -0.00375 0.00754 0.00379 2.73773 D2 -0.33488 0.00000 -0.00392 0.00710 0.00319 -0.33170 D3 -1.46526 0.00005 -0.00425 0.01112 0.00687 -1.45839 D4 1.74910 0.00002 -0.00441 0.01068 0.00627 1.75537 D5 0.60447 -0.00001 -0.00373 0.00913 0.00540 0.60986 D6 -2.46436 -0.00005 -0.00390 0.00869 0.00479 -2.45956 D7 0.58568 -0.00006 0.00719 -0.01078 -0.00359 0.58210 D8 -2.62248 -0.00003 0.00738 -0.01034 -0.00297 -2.62544 D9 -3.00676 -0.00009 0.00351 0.00218 0.00570 -3.00107 D10 0.16324 -0.00003 -0.00042 0.00296 0.00253 0.16577 D11 3.11876 0.00008 0.02845 0.03127 0.05971 -3.10472 D12 -1.05511 0.00008 0.03311 0.03533 0.06846 -0.98665 D13 0.99450 0.00009 0.03258 0.03451 0.06707 1.06157 D14 -0.05199 0.00001 0.03250 0.03048 0.06297 0.01098 D15 2.05733 0.00001 0.03716 0.03454 0.07172 2.12905 D16 -2.17625 0.00002 0.03663 0.03372 0.07033 -2.10592 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.105714 0.001800 NO RMS Displacement 0.028994 0.001200 NO Predicted change in Energy=-1.136595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137045 0.195384 0.047235 2 6 0 -0.034575 -0.245447 1.468182 3 8 0 0.996785 0.045664 2.363343 4 6 0 1.765982 1.167932 2.279611 5 6 0 2.898168 1.089875 3.256677 6 1 0 3.479815 2.003415 3.206402 7 1 0 2.499726 0.941918 4.259197 8 1 0 3.519960 0.226615 3.023242 9 8 0 1.534473 2.081004 1.545268 10 8 0 -0.943627 -0.883270 1.885103 11 1 0 -0.497606 -0.432951 -0.569778 12 1 0 -0.163350 1.236354 -0.045652 13 1 0 1.176175 0.128282 -0.266170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497623 0.000000 3 O 2.475061 1.396338 0.000000 4 C 2.929639 2.428592 1.363144 0.000000 5 C 4.327174 3.685482 2.345993 1.497530 0.000000 6 H 4.942006 4.519925 3.272458 2.119953 1.084157 7 H 4.886737 3.952503 2.579994 2.123258 1.088896 8 H 4.505742 3.908423 2.614312 2.124972 1.089190 9 O 2.784326 2.807174 2.258532 1.194386 2.402275 10 O 2.389373 1.186178 2.203821 3.421264 4.531436 11 H 1.085492 2.098294 3.326481 3.975635 5.337793 12 H 1.087420 2.122265 2.926929 3.022226 4.505522 13 H 1.087436 2.147921 2.636919 2.812427 4.037372 6 7 8 9 10 6 H 0.000000 7 H 1.787660 0.000000 8 H 1.786667 1.755027 0.000000 9 O 2.559247 3.097522 3.092787 0.000000 10 O 5.444780 4.563367 4.738229 3.878581 0.000000 11 H 6.001274 5.847501 5.430070 3.862995 2.535382 12 H 4.943368 5.070542 4.899434 2.475290 2.971440 13 H 4.569643 4.784636 4.040201 2.687528 3.185086 11 12 13 11 H 0.000000 12 H 1.781296 0.000000 13 H 1.791285 1.752364 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572464 -1.117716 -0.421260 2 6 0 1.255032 0.286860 -0.009826 3 8 0 -0.074877 0.701972 -0.103563 4 6 0 -1.134879 -0.129454 0.104496 5 6 0 -2.411552 0.563351 -0.259817 6 1 0 -3.248551 -0.094517 -0.054782 7 1 0 -2.497488 1.485513 0.312831 8 1 0 -2.388190 0.836236 -1.314011 9 8 0 -1.037335 -1.236659 0.541690 10 8 0 2.049672 1.101450 0.324849 11 1 0 2.625175 -1.152375 -0.683728 12 1 0 1.371593 -1.790356 0.409215 13 1 0 0.951392 -1.436852 -1.254890 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3733839 1.9063648 1.5224879 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7448975652 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.45D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001686 -0.000369 0.000563 Ang= 0.21 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723292895 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301734 -0.000202349 -0.000210235 2 6 0.000259793 0.000325177 0.000236556 3 8 -0.000335513 -0.000529091 -0.000027682 4 6 0.000173861 0.000515315 -0.000197759 5 6 -0.000090897 -0.000235752 0.000078203 6 1 0.000069315 0.000076331 0.000135647 7 1 -0.000020503 0.000136324 -0.000085533 8 1 0.000024884 0.000024683 -0.000101009 9 8 0.000011805 -0.000101297 0.000105027 10 8 -0.000135178 -0.000102172 -0.000010504 11 1 -0.000098334 0.000032430 0.000026806 12 1 -0.000118683 0.000029618 0.000035947 13 1 -0.000042285 0.000030783 0.000014537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529091 RMS 0.000186133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449766 RMS 0.000107324 Search for a local minimum. Step number 33 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.23D-05 DEPred=-1.14D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.5431D-01 4.9407D-01 Trust test= 1.09D+00 RLast= 1.65D-01 DXMaxT set to 5.08D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 -1 ITU= 1 1 1 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00046 0.00131 0.00308 0.01646 0.04262 Eigenvalues --- 0.05145 0.06192 0.06886 0.07242 0.07459 Eigenvalues --- 0.15223 0.16181 0.16314 0.16487 0.16668 Eigenvalues --- 0.17630 0.22026 0.24135 0.25166 0.28981 Eigenvalues --- 0.31049 0.31723 0.32147 0.32207 0.32364 Eigenvalues --- 0.32599 0.32867 0.34302 0.39338 0.47092 Eigenvalues --- 0.64104 0.97794 1.05182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.08256906D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97702 -3.45450 4.53894 -0.94433 -0.11712 Iteration 1 RMS(Cart)= 0.00480279 RMS(Int)= 0.00001392 Iteration 2 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83010 0.00009 0.00045 0.00010 0.00054 2.83064 R2 2.05128 0.00002 -0.00004 0.00013 0.00009 2.05137 R3 2.05493 0.00006 0.00027 0.00007 0.00034 2.05527 R4 2.05496 -0.00005 -0.00037 -0.00005 -0.00042 2.05453 R5 2.63870 -0.00020 -0.00136 0.00023 -0.00113 2.63757 R6 2.24155 0.00016 0.00038 -0.00006 0.00032 2.24187 R7 2.57597 0.00045 0.00178 -0.00028 0.00150 2.57747 R8 2.82992 0.00001 -0.00023 0.00008 -0.00016 2.82976 R9 2.25706 -0.00014 -0.00053 0.00016 -0.00037 2.25669 R10 2.04876 0.00010 0.00004 0.00015 0.00020 2.04896 R11 2.05771 -0.00009 0.00001 -0.00007 -0.00007 2.05765 R12 2.05827 0.00002 -0.00017 -0.00010 -0.00027 2.05800 A1 1.87751 -0.00006 -0.00077 0.00022 -0.00055 1.87696 A2 1.90834 -0.00011 -0.00053 -0.00112 -0.00164 1.90670 A3 1.94420 0.00007 0.00098 0.00071 0.00169 1.94589 A4 1.92203 -0.00002 -0.00139 -0.00049 -0.00188 1.92015 A5 1.93816 0.00006 0.00055 0.00070 0.00125 1.93941 A6 1.87384 0.00006 0.00111 -0.00008 0.00104 1.87488 A7 2.05132 0.00015 0.00065 -0.00050 0.00015 2.05148 A8 2.18902 -0.00015 -0.00135 0.00028 -0.00107 2.18794 A9 2.04073 -0.00001 0.00067 0.00021 0.00088 2.04161 A10 2.15202 0.00001 -0.00123 -0.00126 -0.00249 2.14954 A11 1.92157 -0.00016 -0.00076 0.00034 -0.00043 1.92115 A12 2.16250 0.00008 -0.00081 0.00011 -0.00071 2.16179 A13 2.19881 0.00008 0.00158 -0.00045 0.00112 2.19993 A14 1.90862 0.00016 0.00037 0.00028 0.00064 1.90926 A15 1.90830 -0.00009 -0.00105 -0.00018 -0.00123 1.90708 A16 1.91037 -0.00008 0.00034 0.00009 0.00044 1.91080 A17 1.93211 -0.00010 -0.00111 -0.00049 -0.00161 1.93050 A18 1.93011 -0.00003 0.00104 -0.00052 0.00051 1.93061 A19 1.87393 0.00012 0.00043 0.00082 0.00125 1.87519 D1 2.73773 0.00004 -0.00546 -0.00176 -0.00722 2.73051 D2 -0.33170 0.00009 -0.00510 -0.00149 -0.00659 -0.33829 D3 -1.45839 -0.00009 -0.00787 -0.00285 -0.01072 -1.46911 D4 1.75537 -0.00004 -0.00751 -0.00258 -0.01009 1.74528 D5 0.60986 -0.00004 -0.00623 -0.00322 -0.00945 0.60041 D6 -2.45956 0.00001 -0.00587 -0.00295 -0.00882 -2.46838 D7 0.58210 0.00009 0.00393 0.00533 0.00926 0.59135 D8 -2.62544 0.00004 0.00351 0.00509 0.00860 -2.61684 D9 -3.00107 -0.00001 0.00207 -0.00312 -0.00105 -3.00212 D10 0.16577 0.00003 0.00250 -0.00274 -0.00024 0.16553 D11 -3.10472 0.00006 -0.00839 0.00060 -0.00780 -3.11252 D12 -0.98665 -0.00001 -0.01022 0.00006 -0.01014 -0.99680 D13 1.06157 0.00004 -0.01009 0.00100 -0.00909 1.05248 D14 0.01098 0.00003 -0.00887 0.00022 -0.00866 0.00232 D15 2.12905 -0.00005 -0.01070 -0.00032 -0.01101 2.11804 D16 -2.10592 0.00001 -0.01058 0.00063 -0.00996 -2.11587 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.013175 0.001800 NO RMS Displacement 0.004800 0.001200 NO Predicted change in Energy=-5.907301D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139166 0.194698 0.046637 2 6 0 -0.034054 -0.244303 1.468259 3 8 0 0.998333 0.042622 2.362656 4 6 0 1.764525 1.168091 2.281412 5 6 0 2.899035 1.088932 3.255561 6 1 0 3.483290 2.000780 3.202632 7 1 0 2.501560 0.946121 4.259173 8 1 0 3.517524 0.223194 3.023194 9 8 0 1.527501 2.083136 1.551616 10 8 0 -0.946205 -0.878297 1.884732 11 1 0 -0.493115 -0.436432 -0.570040 12 1 0 -0.167269 1.233984 -0.047500 13 1 0 1.178681 0.132248 -0.265674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497911 0.000000 3 O 2.474922 1.395742 0.000000 4 C 2.929762 2.427130 1.363939 0.000000 5 C 4.325936 3.684423 2.346212 1.497447 0.000000 6 H 4.940182 4.518866 3.273370 2.120418 1.084261 7 H 4.887842 3.954194 2.583172 2.122270 1.088861 8 H 4.502667 3.905136 2.610601 2.125107 1.089048 9 O 2.785432 2.803992 2.258650 1.194190 2.402702 10 O 2.389130 1.186346 2.204027 3.419520 4.531560 11 H 1.085540 2.098170 3.324849 3.975200 5.335602 12 H 1.087602 2.121463 2.930328 3.026550 4.509266 13 H 1.087212 2.149196 2.636035 2.811375 4.034100 6 7 8 9 10 6 H 0.000000 7 H 1.786723 0.000000 8 H 1.786948 1.755691 0.000000 9 O 2.560810 3.093939 3.095985 0.000000 10 O 5.444848 4.566569 4.736482 3.873019 0.000000 11 H 5.998738 5.848148 5.425096 3.864264 2.535043 12 H 4.947516 5.074736 4.901894 2.480016 2.966815 13 H 4.564185 4.783999 4.036721 2.688900 3.187568 11 12 13 11 H 0.000000 12 H 1.780313 0.000000 13 H 1.791909 1.752998 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572429 -1.116293 -0.425759 2 6 0 1.253676 0.287145 -0.010431 3 8 0 -0.075216 0.702793 -0.107274 4 6 0 -1.134612 -0.129601 0.105155 5 6 0 -2.412001 0.560349 -0.261713 6 1 0 -3.248297 -0.099931 -0.061057 7 1 0 -2.502391 1.479486 0.315033 8 1 0 -2.385912 0.836988 -1.314716 9 8 0 -1.034610 -1.234152 0.547940 10 8 0 2.048352 1.099894 0.329195 11 1 0 2.624441 -1.147894 -0.691595 12 1 0 1.378333 -1.789244 0.406311 13 1 0 0.948666 -1.437282 -1.256371 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3730590 1.9059437 1.5244059 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7630260338 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.46D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000079 -0.000305 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -381.723294320 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033099 -0.000008596 -0.000030046 2 6 -0.000029232 0.000026040 0.000021027 3 8 0.000018700 -0.000040754 0.000008168 4 6 -0.000015613 0.000012082 -0.000034696 5 6 -0.000072352 -0.000005050 0.000056992 6 1 0.000019246 0.000035889 0.000045488 7 1 -0.000003882 -0.000000033 -0.000028799 8 1 0.000040169 -0.000023583 -0.000035166 9 8 0.000017662 0.000026386 -0.000001025 10 8 0.000009065 -0.000004713 -0.000002111 11 1 0.000008453 -0.000019537 -0.000009611 12 1 0.000015875 0.000007085 0.000012339 13 1 0.000025006 -0.000005216 -0.000002559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072352 RMS 0.000026303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089653 RMS 0.000029172 Search for a local minimum. Step number 34 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.43D-06 DEPred=-5.91D-07 R= 2.41D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 8.5431D-01 1.0457D-01 Trust test= 2.41D+00 RLast= 3.49D-02 DXMaxT set to 5.08D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 ITU= -1 1 1 1 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00044 0.00153 0.00309 0.01556 0.04254 Eigenvalues --- 0.05193 0.06193 0.06875 0.07178 0.07464 Eigenvalues --- 0.14392 0.15338 0.16256 0.16516 0.16647 Eigenvalues --- 0.17647 0.17767 0.23666 0.24473 0.28604 Eigenvalues --- 0.30816 0.31721 0.32159 0.32215 0.32330 Eigenvalues --- 0.32521 0.33107 0.34391 0.37704 0.39918 Eigenvalues --- 0.65737 0.96588 1.04464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.31752591D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44433 -0.01338 -2.11212 2.62937 -0.94819 Iteration 1 RMS(Cart)= 0.01898310 RMS(Int)= 0.00026761 Iteration 2 RMS(Cart)= 0.00027706 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83064 0.00001 0.00006 0.00001 0.00007 2.83071 R2 2.05137 0.00001 0.00000 0.00002 0.00002 2.05139 R3 2.05527 0.00000 0.00008 -0.00010 -0.00002 2.05525 R4 2.05453 0.00002 0.00006 0.00002 0.00008 2.05461 R5 2.63757 0.00001 -0.00006 0.00019 0.00014 2.63771 R6 2.24187 0.00000 0.00001 -0.00008 -0.00007 2.24180 R7 2.57747 0.00004 -0.00007 0.00000 -0.00007 2.57740 R8 2.82976 0.00001 -0.00004 -0.00005 -0.00009 2.82968 R9 2.25669 0.00002 0.00003 0.00000 0.00004 2.25673 R10 2.04896 0.00004 0.00002 0.00003 0.00004 2.04900 R11 2.05765 -0.00003 -0.00036 -0.00008 -0.00044 2.05721 R12 2.05800 0.00005 0.00050 0.00008 0.00058 2.05858 A1 1.87696 0.00000 0.00010 0.00023 0.00033 1.87729 A2 1.90670 -0.00001 -0.00033 0.00006 -0.00028 1.90642 A3 1.94589 -0.00001 -0.00028 -0.00008 -0.00036 1.94554 A4 1.92015 0.00002 -0.00002 0.00011 0.00009 1.92024 A5 1.93941 0.00000 0.00004 -0.00013 -0.00009 1.93932 A6 1.87488 0.00000 0.00048 -0.00018 0.00029 1.87517 A7 2.05148 0.00003 -0.00078 -0.00009 -0.00086 2.05062 A8 2.18794 -0.00001 0.00023 0.00008 0.00031 2.18826 A9 2.04161 -0.00002 0.00051 -0.00001 0.00050 2.04211 A10 2.14954 0.00009 -0.00142 -0.00004 -0.00146 2.14807 A11 1.92115 -0.00007 0.00026 -0.00027 -0.00002 1.92113 A12 2.16179 0.00007 -0.00049 0.00013 -0.00037 2.16142 A13 2.19993 0.00000 0.00029 0.00014 0.00043 2.20036 A14 1.90926 0.00005 0.00024 0.00017 0.00039 1.90964 A15 1.90708 -0.00002 0.00214 -0.00003 0.00210 1.90918 A16 1.91080 -0.00002 -0.00213 -0.00016 -0.00230 1.90850 A17 1.93050 -0.00002 0.00208 0.00001 0.00206 1.93256 A18 1.93061 -0.00001 -0.00198 -0.00001 -0.00201 1.92861 A19 1.87519 0.00002 -0.00030 0.00003 -0.00027 1.87492 D1 2.73051 -0.00001 -0.00159 -0.00256 -0.00415 2.72636 D2 -0.33829 0.00000 -0.00111 -0.00225 -0.00336 -0.34165 D3 -1.46911 0.00000 -0.00175 -0.00226 -0.00401 -1.47311 D4 1.74528 0.00002 -0.00127 -0.00195 -0.00322 1.74206 D5 0.60041 -0.00001 -0.00154 -0.00250 -0.00404 0.59638 D6 -2.46838 0.00001 -0.00106 -0.00219 -0.00325 -2.47163 D7 0.59135 0.00005 0.00850 0.00127 0.00978 0.60113 D8 -2.61684 0.00003 0.00806 0.00099 0.00905 -2.60779 D9 -3.00212 -0.00002 0.00356 -0.00109 0.00248 -2.99964 D10 0.16553 0.00001 0.00172 -0.00114 0.00058 0.16611 D11 -3.11252 0.00004 0.03129 0.00100 0.03229 -3.08022 D12 -0.99680 0.00003 0.03528 0.00110 0.03639 -0.96040 D13 1.05248 0.00003 0.03495 0.00102 0.03596 1.08844 D14 0.00232 0.00001 0.03318 0.00105 0.03423 0.03655 D15 2.11804 0.00000 0.03717 0.00115 0.03833 2.15637 D16 -2.11587 0.00000 0.03684 0.00107 0.03789 -2.07798 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.067490 0.001800 NO RMS Displacement 0.018986 0.001200 NO Predicted change in Energy=-2.849262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142470 0.189505 0.046995 2 6 0 -0.039503 -0.236909 1.471393 3 8 0 0.993518 0.047271 2.366046 4 6 0 1.762443 1.170670 2.282655 5 6 0 2.898969 1.088824 3.254159 6 1 0 3.466634 2.012123 3.223374 7 1 0 2.507455 0.910407 4.254154 8 1 0 3.533786 0.241892 2.996467 9 8 0 1.526791 2.085100 1.551613 10 8 0 -0.958573 -0.859375 1.889933 11 1 0 -0.490705 -0.442759 -0.567618 12 1 0 -0.157383 1.229802 -0.056592 13 1 0 1.183069 0.118223 -0.259920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497950 0.000000 3 O 2.474371 1.395814 0.000000 4 C 2.930047 2.426198 1.363901 0.000000 5 C 4.323536 3.683808 2.346129 1.497401 0.000000 6 H 4.945846 4.518914 3.272913 2.120675 1.084285 7 H 4.879861 3.942980 2.569428 2.123579 1.088626 8 H 4.494792 3.914524 2.624552 2.123632 1.089353 9 O 2.788100 2.802042 2.258413 1.194210 2.402936 10 O 2.389323 1.186309 2.204393 3.417491 4.531801 11 H 1.085549 2.098457 3.324069 3.975410 5.333068 12 H 1.087593 2.121291 2.931234 3.026765 4.508019 13 H 1.087255 2.149011 2.633755 2.812118 4.029284 6 7 8 9 10 6 H 0.000000 7 H 1.787823 0.000000 8 H 1.785977 1.755576 0.000000 9 O 2.561855 3.105694 3.084323 0.000000 10 O 5.441142 4.553572 4.755891 3.868000 0.000000 11 H 6.004881 5.836909 5.419223 3.866717 2.536144 12 H 4.950122 5.077983 4.890999 2.480786 2.965725 13 H 4.575463 4.770579 4.018112 2.695997 3.188134 11 12 13 11 H 0.000000 12 H 1.780368 0.000000 13 H 1.791898 1.753214 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571531 -1.115085 -0.431842 2 6 0 1.253239 0.286798 -0.010808 3 8 0 -0.075354 0.703237 -0.109371 4 6 0 -1.134193 -0.128610 0.107694 5 6 0 -2.411788 0.557725 -0.265004 6 1 0 -3.249992 -0.088848 -0.030418 7 1 0 -2.487774 1.498912 0.276754 8 1 0 -2.397860 0.793645 -1.328413 9 8 0 -1.033016 -1.230715 0.556319 10 8 0 2.047719 1.097585 0.333798 11 1 0 2.623133 -1.145936 -0.699421 12 1 0 1.378504 -1.790933 0.398115 13 1 0 0.946455 -1.432670 -1.262831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3717352 1.9049688 1.5266445 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7795104579 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.48D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001199 -0.000211 0.000001 Ang= 0.14 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723295755 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012356 -0.000003154 0.000014620 2 6 -0.000012023 0.000006282 -0.000020336 3 8 0.000008292 -0.000027759 -0.000007783 4 6 -0.000041634 -0.000016424 0.000007066 5 6 -0.000022022 -0.000088079 0.000014472 6 1 0.000037001 -0.000001255 0.000053382 7 1 0.000014560 0.000085390 -0.000001941 8 1 -0.000018735 0.000034390 -0.000033110 9 8 0.000010361 0.000016014 0.000003502 10 8 0.000001234 -0.000014387 -0.000002760 11 1 0.000003859 -0.000002736 -0.000012102 12 1 0.000001228 0.000009209 -0.000001643 13 1 0.000005523 0.000002510 -0.000013367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088079 RMS 0.000026700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074342 RMS 0.000023182 Search for a local minimum. Step number 35 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 29 30 31 32 33 34 35 DE= -1.43D-06 DEPred=-2.85D-06 R= 5.04D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 8.5431D-01 2.6876D-01 Trust test= 5.04D-01 RLast= 8.96D-02 DXMaxT set to 5.08D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 0 -1 1 1 1 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00082 0.00151 0.00341 0.01511 0.04300 Eigenvalues --- 0.05224 0.05920 0.06878 0.07159 0.07519 Eigenvalues --- 0.13639 0.15345 0.16291 0.16484 0.16612 Eigenvalues --- 0.17311 0.17726 0.23488 0.24842 0.28591 Eigenvalues --- 0.30805 0.31769 0.32172 0.32230 0.32327 Eigenvalues --- 0.32515 0.33182 0.34556 0.37384 0.40415 Eigenvalues --- 0.67488 0.96560 1.04286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-9.75100533D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68166 0.33997 -0.11251 0.19388 -0.10299 Iteration 1 RMS(Cart)= 0.00774644 RMS(Int)= 0.00004576 Iteration 2 RMS(Cart)= 0.00004713 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83071 0.00000 -0.00001 -0.00003 -0.00004 2.83067 R2 2.05139 0.00001 0.00000 0.00001 0.00001 2.05140 R3 2.05525 0.00001 0.00002 0.00000 0.00002 2.05528 R4 2.05461 0.00000 -0.00008 0.00008 0.00001 2.05462 R5 2.63771 0.00002 -0.00003 0.00002 -0.00001 2.63769 R6 2.24180 0.00001 0.00004 -0.00002 0.00002 2.24182 R7 2.57740 0.00002 -0.00001 0.00007 0.00006 2.57746 R8 2.82968 0.00003 0.00002 0.00008 0.00010 2.82978 R9 2.25673 0.00001 0.00000 -0.00001 -0.00001 2.25672 R10 2.04900 0.00002 0.00000 0.00006 0.00006 2.04906 R11 2.05721 -0.00003 0.00018 -0.00007 0.00011 2.05732 R12 2.05858 -0.00003 -0.00026 0.00000 -0.00026 2.05832 A1 1.87729 0.00000 -0.00011 0.00004 -0.00007 1.87722 A2 1.90642 0.00000 -0.00002 0.00009 0.00007 1.90650 A3 1.94554 0.00002 0.00029 -0.00026 0.00003 1.94556 A4 1.92024 0.00000 -0.00019 0.00023 0.00005 1.92028 A5 1.93932 -0.00001 0.00006 -0.00006 0.00000 1.93932 A6 1.87517 0.00000 -0.00004 -0.00003 -0.00008 1.87509 A7 2.05062 0.00000 0.00033 -0.00016 0.00017 2.05079 A8 2.18826 0.00000 -0.00016 0.00010 -0.00006 2.18820 A9 2.04211 -0.00001 -0.00016 0.00005 -0.00011 2.04200 A10 2.14807 0.00001 0.00047 -0.00003 0.00044 2.14851 A11 1.92113 0.00001 0.00002 -0.00004 -0.00002 1.92111 A12 2.16142 0.00002 0.00012 0.00007 0.00019 2.16161 A13 2.20036 -0.00002 -0.00016 -0.00002 -0.00019 2.20017 A14 1.90964 0.00007 -0.00009 0.00027 0.00018 1.90983 A15 1.90918 0.00002 -0.00087 -0.00003 -0.00090 1.90828 A16 1.90850 -0.00005 0.00099 -0.00017 0.00082 1.90933 A17 1.93256 -0.00007 -0.00104 -0.00031 -0.00135 1.93121 A18 1.92861 -0.00002 0.00086 -0.00011 0.00075 1.92936 A19 1.87492 0.00005 0.00016 0.00035 0.00051 1.87542 D1 2.72636 0.00000 0.00097 0.00094 0.00190 2.72826 D2 -0.34165 0.00000 0.00077 0.00110 0.00187 -0.33977 D3 -1.47311 0.00000 0.00067 0.00129 0.00196 -1.47115 D4 1.74206 0.00000 0.00047 0.00146 0.00193 1.74399 D5 0.59638 0.00000 0.00078 0.00115 0.00193 0.59830 D6 -2.47163 0.00000 0.00059 0.00131 0.00190 -2.46974 D7 0.60113 -0.00001 -0.00240 0.00060 -0.00180 0.59933 D8 -2.60779 -0.00001 -0.00222 0.00045 -0.00178 -2.60957 D9 -2.99964 0.00001 -0.00129 -0.00035 -0.00164 -3.00128 D10 0.16611 -0.00001 -0.00055 -0.00035 -0.00090 0.16521 D11 -3.08022 -0.00002 -0.01440 -0.00015 -0.01455 -3.09477 D12 -0.96040 -0.00005 -0.01628 -0.00038 -0.01666 -0.97707 D13 1.08844 -0.00001 -0.01602 -0.00008 -0.01610 1.07234 D14 0.03655 0.00000 -0.01516 -0.00015 -0.01530 0.02125 D15 2.15637 -0.00002 -0.01704 -0.00037 -0.01742 2.13895 D16 -2.07798 0.00001 -0.01678 -0.00007 -0.01685 -2.09483 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.028523 0.001800 NO RMS Displacement 0.007746 0.001200 NO Predicted change in Energy=-6.888550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141256 0.191392 0.046637 2 6 0 -0.037217 -0.239949 1.469969 3 8 0 0.996062 0.044768 2.364145 4 6 0 1.762909 1.169756 2.282515 5 6 0 2.899025 1.088930 3.254666 6 1 0 3.473772 2.007526 3.214825 7 1 0 2.505334 0.925501 4.256431 8 1 0 3.526959 0.234107 3.006941 9 8 0 1.525737 2.084995 1.552984 10 8 0 -0.953681 -0.866668 1.887900 11 1 0 -0.492266 -0.439814 -0.568713 12 1 0 -0.160247 1.231610 -0.052999 13 1 0 1.181327 0.122620 -0.262642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497926 0.000000 3 O 2.474477 1.395808 0.000000 4 C 2.930206 2.426510 1.363934 0.000000 5 C 4.324618 3.684098 2.346182 1.497455 0.000000 6 H 4.943827 4.519149 3.273396 2.120876 1.084315 7 H 4.883661 3.948063 2.575721 2.123017 1.088685 8 H 4.497578 3.910289 2.618105 2.124172 1.089216 9 O 2.787760 2.802692 2.258554 1.194206 2.402870 10 O 2.389274 1.186318 2.204319 3.417982 4.531639 11 H 1.085553 2.098390 3.324394 3.975679 5.334430 12 H 1.087605 2.121333 2.930568 3.026049 4.507788 13 H 1.087259 2.149011 2.634463 2.812926 4.031835 6 7 8 9 10 6 H 0.000000 7 H 1.787063 0.000000 8 H 1.786354 1.755838 0.000000 9 O 2.561748 3.100429 3.089444 0.000000 10 O 5.442799 4.559231 4.747640 3.869367 0.000000 11 H 6.002840 5.842234 5.421590 3.866342 2.535756 12 H 4.948415 5.076436 4.894255 2.479917 2.966378 13 H 4.571755 4.776990 4.025493 2.695558 3.187755 11 12 13 11 H 0.000000 12 H 1.780409 0.000000 13 H 1.791906 1.753177 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572192 -1.115299 -0.430057 2 6 0 1.253386 0.286935 -0.010669 3 8 0 -0.075333 0.702910 -0.109414 4 6 0 -1.134318 -0.129032 0.106771 5 6 0 -2.411956 0.558408 -0.263958 6 1 0 -3.249554 -0.094040 -0.043777 7 1 0 -2.494538 1.490358 0.292714 8 1 0 -2.392518 0.811223 -1.323249 9 8 0 -1.033507 -1.231731 0.554007 10 8 0 2.047638 1.098426 0.332835 11 1 0 2.624229 -1.146409 -0.695908 12 1 0 1.377724 -1.790535 0.400078 13 1 0 0.948443 -1.433502 -1.261811 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3719888 1.9051068 1.5259484 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7691980608 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.47D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000494 0.000110 -0.000048 Ang= -0.06 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.723296142 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006917 0.000010614 -0.000001961 2 6 -0.000007527 -0.000004715 -0.000014037 3 8 0.000017455 0.000001714 0.000011788 4 6 -0.000002948 0.000006795 -0.000003593 5 6 -0.000020733 -0.000014827 0.000013993 6 1 -0.000003661 0.000007344 0.000011539 7 1 -0.000004972 -0.000000885 0.000000158 8 1 0.000005548 -0.000002898 -0.000001507 9 8 -0.000005125 0.000001099 -0.000005713 10 8 0.000002736 -0.000005269 0.000001485 11 1 0.000010870 -0.000002773 -0.000008392 12 1 0.000004301 -0.000000823 -0.000002098 13 1 0.000010975 0.000004623 -0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020733 RMS 0.000008054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025236 RMS 0.000006242 Search for a local minimum. Step number 36 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 25 26 27 28 29 30 31 32 33 34 35 36 DE= -3.86D-07 DEPred=-6.89D-07 R= 5.61D-01 Trust test= 5.61D-01 RLast= 4.01D-02 DXMaxT set to 5.08D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 0 -1 1 1 1 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00093 0.00162 0.00395 0.01579 0.04317 Eigenvalues --- 0.05478 0.06091 0.06869 0.07193 0.07357 Eigenvalues --- 0.13156 0.15365 0.16265 0.16518 0.16562 Eigenvalues --- 0.17726 0.18371 0.23678 0.24948 0.28501 Eigenvalues --- 0.30839 0.31780 0.32125 0.32239 0.32281 Eigenvalues --- 0.32517 0.33354 0.34754 0.38044 0.40331 Eigenvalues --- 0.70556 0.96714 1.04851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-4.66568484D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82324 0.13941 0.06657 -0.00890 -0.02032 Iteration 1 RMS(Cart)= 0.00115455 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83067 0.00000 0.00001 0.00001 0.00002 2.83069 R2 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R3 2.05528 0.00000 0.00000 -0.00001 -0.00001 2.05527 R4 2.05462 0.00001 0.00000 0.00001 0.00001 2.05463 R5 2.63769 0.00001 -0.00002 0.00002 0.00000 2.63770 R6 2.24182 0.00000 0.00000 0.00000 0.00000 2.24181 R7 2.57746 -0.00001 0.00001 0.00000 0.00002 2.57748 R8 2.82978 0.00000 -0.00002 0.00001 0.00000 2.82978 R9 2.25672 0.00001 -0.00001 0.00000 -0.00001 2.25671 R10 2.04906 0.00001 -0.00001 0.00002 0.00001 2.04907 R11 2.05732 0.00000 -0.00002 -0.00003 -0.00005 2.05727 R12 2.05832 0.00001 0.00004 0.00002 0.00006 2.05838 A1 1.87722 0.00000 -0.00001 0.00001 0.00000 1.87723 A2 1.90650 0.00000 -0.00003 0.00003 0.00000 1.90650 A3 1.94556 0.00000 0.00002 -0.00001 0.00001 1.94557 A4 1.92028 0.00000 -0.00003 0.00004 0.00002 1.92030 A5 1.93932 0.00000 0.00003 -0.00003 0.00000 1.93932 A6 1.87509 0.00000 0.00002 -0.00005 -0.00003 1.87506 A7 2.05079 0.00000 -0.00002 0.00003 0.00001 2.05080 A8 2.18820 0.00001 -0.00001 0.00003 0.00002 2.18822 A9 2.04200 -0.00001 0.00002 -0.00005 -0.00003 2.04197 A10 2.14851 0.00000 -0.00010 0.00009 0.00000 2.14851 A11 1.92111 -0.00003 0.00000 -0.00011 -0.00011 1.92100 A12 2.16161 0.00001 -0.00004 0.00005 0.00001 2.16162 A13 2.20017 0.00002 0.00004 0.00006 0.00010 2.20026 A14 1.90983 0.00000 -0.00003 0.00009 0.00006 1.90988 A15 1.90828 0.00000 0.00013 0.00002 0.00015 1.90842 A16 1.90933 0.00000 -0.00013 -0.00007 -0.00020 1.90913 A17 1.93121 0.00000 0.00022 -0.00010 0.00012 1.93133 A18 1.92936 0.00000 -0.00012 -0.00003 -0.00015 1.92921 A19 1.87542 0.00000 -0.00007 0.00010 0.00003 1.87545 D1 2.72826 0.00000 -0.00032 -0.00027 -0.00058 2.72768 D2 -0.33977 0.00000 -0.00033 -0.00028 -0.00061 -0.34039 D3 -1.47115 0.00000 -0.00037 -0.00019 -0.00056 -1.47172 D4 1.74399 0.00000 -0.00039 -0.00021 -0.00059 1.74340 D5 0.59830 0.00000 -0.00036 -0.00024 -0.00059 0.59771 D6 -2.46974 0.00000 -0.00037 -0.00025 -0.00062 -2.47036 D7 0.59933 0.00000 0.00015 -0.00044 -0.00028 0.59904 D8 -2.60957 0.00000 0.00017 -0.00042 -0.00025 -2.60982 D9 -3.00128 -0.00001 0.00028 -0.00016 0.00012 -3.00116 D10 0.16521 0.00000 0.00018 -0.00021 -0.00002 0.16518 D11 -3.09477 0.00000 0.00235 0.00018 0.00253 -3.09224 D12 -0.97707 0.00000 0.00268 0.00012 0.00280 -0.97427 D13 1.07234 0.00000 0.00260 0.00020 0.00280 1.07514 D14 0.02125 0.00000 0.00245 0.00022 0.00267 0.02392 D15 2.13895 0.00000 0.00278 0.00016 0.00294 2.14190 D16 -2.09483 0.00000 0.00270 0.00025 0.00295 -2.09188 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004139 0.001800 NO RMS Displacement 0.001155 0.001200 YES Predicted change in Energy=-2.370772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141279 0.191211 0.046729 2 6 0 -0.037535 -0.239512 1.470218 3 8 0 0.995681 0.045267 2.364450 4 6 0 1.763072 1.169858 2.282303 5 6 0 2.898980 1.088881 3.254682 6 1 0 3.472773 2.008147 3.216377 7 1 0 2.505337 0.923310 4.256085 8 1 0 3.527968 0.235197 3.005578 9 8 0 1.526513 2.084758 1.552155 10 8 0 -0.954242 -0.865782 1.888288 11 1 0 -0.491872 -0.440458 -0.568529 12 1 0 -0.160456 1.231304 -0.053487 13 1 0 1.181472 0.122593 -0.262193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497937 0.000000 3 O 2.474496 1.395810 0.000000 4 C 2.930145 2.426519 1.363944 0.000000 5 C 4.324544 3.684028 2.346101 1.497453 0.000000 6 H 4.944368 4.519215 3.273326 2.120920 1.084323 7 H 4.882972 3.947077 2.574550 2.123101 1.088658 8 H 4.497375 3.910945 2.619083 2.124047 1.089245 9 O 2.787597 2.802711 2.258568 1.194202 2.402922 10 O 2.389297 1.186317 2.204301 3.418022 4.531563 11 H 1.085555 2.098402 3.324321 3.975567 5.334201 12 H 1.087603 2.121340 2.930828 3.026491 4.508260 13 H 1.087264 2.149033 2.634340 2.812380 4.031371 6 7 8 9 10 6 H 0.000000 7 H 1.787119 0.000000 8 H 1.786291 1.755860 0.000000 9 O 2.561920 3.101338 3.088549 0.000000 10 O 5.442587 4.558070 4.748758 3.869472 0.000000 11 H 6.003299 5.841236 5.421243 3.866251 2.535870 12 H 4.949328 5.076783 4.894342 2.480390 2.966202 13 H 4.572288 4.775835 4.024556 2.694625 3.187903 11 12 13 11 H 0.000000 12 H 1.780419 0.000000 13 H 1.791912 1.753160 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572114 -1.115345 -0.429973 2 6 0 1.253379 0.286939 -0.010660 3 8 0 -0.075346 0.702937 -0.109257 4 6 0 -1.134327 -0.129053 0.106831 5 6 0 -2.411886 0.558526 -0.263898 6 1 0 -3.249745 -0.092839 -0.041473 7 1 0 -2.493205 1.491816 0.290660 8 1 0 -2.393360 0.808821 -1.323835 9 8 0 -1.033506 -1.231842 0.553831 10 8 0 2.047666 1.098457 0.332700 11 1 0 2.623976 -1.146354 -0.696535 12 1 0 1.378293 -1.790436 0.400427 13 1 0 0.947843 -1.433833 -1.261233 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3718051 1.9052043 1.5259378 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7700232998 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.47D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 -0.000019 0.000013 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -381.723296221 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006542 0.000000442 0.000001193 2 6 -0.000001042 -0.000001866 -0.000011768 3 8 0.000009418 0.000004569 -0.000000550 4 6 -0.000007811 -0.000004414 0.000008014 5 6 -0.000006190 -0.000007844 0.000003133 6 1 -0.000003292 0.000001667 0.000008709 7 1 -0.000005173 0.000000214 0.000006244 8 1 -0.000001296 0.000004500 0.000003051 9 8 -0.000002499 0.000003830 0.000000048 10 8 0.000000431 -0.000005756 -0.000004944 11 1 0.000006684 0.000000459 -0.000007962 12 1 0.000002087 0.000002368 -0.000001278 13 1 0.000002139 0.000001830 -0.000003892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011768 RMS 0.000004961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009537 RMS 0.000002847 Search for a local minimum. Step number 37 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 28 29 30 31 32 33 34 35 36 37 DE= -7.93D-08 DEPred=-2.37D-08 R= 3.34D+00 Trust test= 3.34D+00 RLast= 7.00D-03 DXMaxT set to 5.08D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 0 -1 1 1 1 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00078 0.00159 0.00495 0.01551 0.04337 Eigenvalues --- 0.05593 0.06068 0.06886 0.07115 0.07311 Eigenvalues --- 0.13022 0.15395 0.16291 0.16495 0.16564 Eigenvalues --- 0.17749 0.18352 0.23508 0.25000 0.28571 Eigenvalues --- 0.30834 0.31779 0.32110 0.32239 0.32304 Eigenvalues --- 0.32528 0.33558 0.34715 0.37635 0.40450 Eigenvalues --- 0.69969 0.96707 1.04766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-7.28725894D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90537 0.17860 -0.04581 -0.04979 0.01164 Iteration 1 RMS(Cart)= 0.00013680 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83069 0.00000 -0.00001 0.00000 -0.00001 2.83068 R2 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R3 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R4 2.05463 0.00000 0.00001 -0.00001 0.00000 2.05463 R5 2.63770 0.00001 0.00002 0.00001 0.00003 2.63773 R6 2.24181 0.00000 0.00000 0.00000 0.00000 2.24181 R7 2.57748 0.00000 -0.00002 -0.00001 -0.00003 2.57745 R8 2.82978 0.00000 0.00001 0.00000 0.00001 2.82978 R9 2.25671 0.00000 0.00001 0.00000 0.00001 2.25672 R10 2.04907 0.00000 0.00000 0.00000 0.00001 2.04908 R11 2.05727 0.00000 0.00000 0.00001 0.00001 2.05727 R12 2.05838 0.00000 0.00000 0.00000 0.00000 2.05837 A1 1.87723 0.00000 0.00001 0.00000 0.00002 1.87724 A2 1.90650 0.00000 0.00001 -0.00001 0.00001 1.90650 A3 1.94557 0.00000 -0.00003 0.00003 -0.00001 1.94557 A4 1.92030 0.00000 0.00003 -0.00002 0.00001 1.92031 A5 1.93932 0.00000 -0.00002 -0.00001 -0.00003 1.93929 A6 1.87506 0.00000 0.00000 0.00001 0.00000 1.87507 A7 2.05080 0.00001 -0.00002 0.00001 -0.00001 2.05079 A8 2.18822 0.00000 0.00002 0.00000 0.00002 2.18824 A9 2.04197 0.00000 0.00000 -0.00001 -0.00001 2.04196 A10 2.14851 0.00001 0.00001 0.00001 0.00002 2.14853 A11 1.92100 0.00000 0.00001 -0.00002 -0.00001 1.92099 A12 2.16162 0.00000 0.00001 0.00000 0.00001 2.16163 A13 2.20026 0.00000 -0.00002 0.00002 0.00000 2.20027 A14 1.90988 0.00000 0.00002 -0.00002 0.00000 1.90988 A15 1.90842 0.00000 0.00000 0.00001 0.00001 1.90844 A16 1.90913 0.00000 0.00000 0.00002 0.00001 1.90914 A17 1.93133 0.00000 -0.00003 -0.00001 -0.00004 1.93129 A18 1.92921 0.00000 -0.00001 -0.00001 -0.00001 1.92920 A19 1.87545 0.00000 0.00001 0.00001 0.00002 1.87548 D1 2.72768 0.00000 0.00014 0.00003 0.00017 2.72785 D2 -0.34039 0.00000 0.00016 0.00001 0.00017 -0.34022 D3 -1.47172 0.00000 0.00019 0.00001 0.00020 -1.47152 D4 1.74340 0.00000 0.00021 -0.00002 0.00020 1.74360 D5 0.59771 0.00000 0.00017 0.00003 0.00020 0.59791 D6 -2.47036 0.00000 0.00020 0.00000 0.00020 -2.47016 D7 0.59904 0.00000 0.00014 0.00004 0.00018 0.59922 D8 -2.60982 0.00000 0.00012 0.00006 0.00018 -2.60964 D9 -3.00116 0.00000 -0.00004 -0.00010 -0.00014 -3.00130 D10 0.16518 0.00000 -0.00005 -0.00012 -0.00016 0.16502 D11 -3.09224 0.00000 -0.00014 -0.00003 -0.00017 -3.09241 D12 -0.97427 0.00000 -0.00016 -0.00005 -0.00020 -0.97447 D13 1.07514 0.00000 -0.00014 -0.00002 -0.00016 1.07498 D14 0.02392 0.00000 -0.00013 -0.00001 -0.00014 0.02378 D15 2.14190 0.00000 -0.00015 -0.00002 -0.00017 2.14172 D16 -2.09188 0.00000 -0.00013 0.00000 -0.00013 -2.09202 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.798168D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4979 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3958 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1863 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3639 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4975 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1942 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0843 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0887 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0892 -DE/DX = 0.0 ! ! A1 A(2,1,11) 107.5571 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.2342 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.4731 -DE/DX = 0.0 ! ! A4 A(11,1,12) 110.025 -DE/DX = 0.0 ! ! A5 A(11,1,13) 111.1151 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.4332 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.5023 -DE/DX = 0.0 ! ! A8 A(1,2,10) 125.3758 -DE/DX = 0.0 ! ! A9 A(3,2,10) 116.9962 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.1004 -DE/DX = 0.0 ! ! A11 A(3,4,5) 110.0653 -DE/DX = 0.0 ! ! A12 A(3,4,9) 123.8519 -DE/DX = 0.0 ! ! A13 A(5,4,9) 126.0659 -DE/DX = 0.0 ! ! A14 A(4,5,6) 109.4281 -DE/DX = 0.0 ! ! A15 A(4,5,7) 109.3447 -DE/DX = 0.0 ! ! A16 A(4,5,8) 109.3848 -DE/DX = 0.0 ! ! A17 A(6,5,7) 110.6569 -DE/DX = 0.0 ! ! A18 A(6,5,8) 110.5354 -DE/DX = 0.0 ! ! A19 A(7,5,8) 107.4556 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 156.2846 -DE/DX = 0.0 ! ! D2 D(11,1,2,10) -19.5028 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -84.3231 -DE/DX = 0.0 ! ! D4 D(12,1,2,10) 99.8895 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 34.2463 -DE/DX = 0.0 ! ! D6 D(13,1,2,10) -141.5412 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 34.3225 -DE/DX = 0.0 ! ! D8 D(10,2,3,4) -149.5318 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -171.9539 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 9.4642 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -177.1724 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -55.8215 -DE/DX = 0.0 ! ! D13 D(3,4,5,8) 61.601 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) 1.3706 -DE/DX = 0.0 ! ! D15 D(9,4,5,7) 122.7215 -DE/DX = 0.0 ! ! D16 D(9,4,5,8) -119.856 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141279 0.191211 0.046729 2 6 0 -0.037535 -0.239512 1.470218 3 8 0 0.995681 0.045267 2.364450 4 6 0 1.763072 1.169858 2.282303 5 6 0 2.898980 1.088881 3.254682 6 1 0 3.472773 2.008147 3.216377 7 1 0 2.505337 0.923310 4.256085 8 1 0 3.527968 0.235197 3.005578 9 8 0 1.526513 2.084758 1.552155 10 8 0 -0.954242 -0.865782 1.888288 11 1 0 -0.491872 -0.440458 -0.568529 12 1 0 -0.160456 1.231304 -0.053487 13 1 0 1.181472 0.122593 -0.262193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497937 0.000000 3 O 2.474496 1.395810 0.000000 4 C 2.930145 2.426519 1.363944 0.000000 5 C 4.324544 3.684028 2.346101 1.497453 0.000000 6 H 4.944368 4.519215 3.273326 2.120920 1.084323 7 H 4.882972 3.947077 2.574550 2.123101 1.088658 8 H 4.497375 3.910945 2.619083 2.124047 1.089245 9 O 2.787597 2.802711 2.258568 1.194202 2.402922 10 O 2.389297 1.186317 2.204301 3.418022 4.531563 11 H 1.085555 2.098402 3.324321 3.975567 5.334201 12 H 1.087603 2.121340 2.930828 3.026491 4.508260 13 H 1.087264 2.149033 2.634340 2.812380 4.031371 6 7 8 9 10 6 H 0.000000 7 H 1.787119 0.000000 8 H 1.786291 1.755860 0.000000 9 O 2.561920 3.101338 3.088549 0.000000 10 O 5.442587 4.558070 4.748758 3.869472 0.000000 11 H 6.003299 5.841236 5.421243 3.866251 2.535870 12 H 4.949328 5.076783 4.894342 2.480390 2.966202 13 H 4.572288 4.775835 4.024556 2.694625 3.187903 11 12 13 11 H 0.000000 12 H 1.780419 0.000000 13 H 1.791912 1.753160 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572114 -1.115345 -0.429973 2 6 0 1.253379 0.286939 -0.010660 3 8 0 -0.075346 0.702937 -0.109257 4 6 0 -1.134327 -0.129053 0.106831 5 6 0 -2.411886 0.558526 -0.263898 6 1 0 -3.249745 -0.092839 -0.041473 7 1 0 -2.493205 1.491816 0.290660 8 1 0 -2.393360 0.808821 -1.323835 9 8 0 -1.033506 -1.231842 0.553831 10 8 0 2.047666 1.098457 0.332700 11 1 0 2.623976 -1.146354 -0.696535 12 1 0 1.378293 -1.790436 0.400427 13 1 0 0.947843 -1.433833 -1.261233 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3718051 1.9052043 1.5259378 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.69346 -19.63830 -19.63453 -10.70002 -10.69488 Alpha occ. eigenvalues -- -10.56237 -10.55649 -1.27291 -1.20662 -1.15651 Alpha occ. eigenvalues -- -0.88845 -0.85417 -0.75740 -0.62330 -0.59995 Alpha occ. eigenvalues -- -0.59107 -0.58465 -0.53661 -0.53021 -0.51128 Alpha occ. eigenvalues -- -0.49486 -0.47841 -0.46039 -0.45232 -0.41006 Alpha occ. eigenvalues -- -0.38341 -0.36528 Alpha virt. eigenvalues -- 0.00798 0.05483 0.06126 0.09040 0.11975 Alpha virt. eigenvalues -- 0.13230 0.14080 0.14922 0.18670 0.19415 Alpha virt. eigenvalues -- 0.20220 0.23899 0.26520 0.28059 0.28431 Alpha virt. eigenvalues -- 0.29748 0.32822 0.33367 0.34886 0.36572 Alpha virt. eigenvalues -- 0.41440 0.41606 0.44102 0.45460 0.46042 Alpha virt. eigenvalues -- 0.47182 0.48029 0.48783 0.49244 0.49606 Alpha virt. eigenvalues -- 0.51900 0.54924 0.57244 0.58810 0.59920 Alpha virt. eigenvalues -- 0.61070 0.62974 0.66777 0.67856 0.69100 Alpha virt. eigenvalues -- 0.72360 0.74574 0.76389 0.77888 0.79121 Alpha virt. eigenvalues -- 0.81650 0.84348 0.86635 0.89750 0.90210 Alpha virt. eigenvalues -- 0.92247 0.95260 0.95570 0.98210 1.01605 Alpha virt. eigenvalues -- 1.02567 1.03831 1.05940 1.07356 1.08362 Alpha virt. eigenvalues -- 1.10345 1.11923 1.13411 1.13869 1.16384 Alpha virt. eigenvalues -- 1.18128 1.21882 1.24453 1.26431 1.27214 Alpha virt. eigenvalues -- 1.29340 1.30637 1.32917 1.34491 1.35741 Alpha virt. eigenvalues -- 1.37627 1.39942 1.44204 1.47739 1.50929 Alpha virt. eigenvalues -- 1.52494 1.53532 1.55058 1.56359 1.58805 Alpha virt. eigenvalues -- 1.64789 1.71054 1.71526 1.78734 1.85889 Alpha virt. eigenvalues -- 1.90538 1.94899 1.98038 2.02257 2.03454 Alpha virt. eigenvalues -- 2.06342 2.13375 2.15230 2.19967 2.21057 Alpha virt. eigenvalues -- 2.23272 2.26458 2.28443 2.29695 2.35669 Alpha virt. eigenvalues -- 2.37496 2.41998 2.46025 2.48872 2.52264 Alpha virt. eigenvalues -- 2.55251 2.55982 2.57895 2.60438 2.62254 Alpha virt. eigenvalues -- 2.63304 2.70014 2.72197 2.77066 2.78159 Alpha virt. eigenvalues -- 2.79242 2.80652 2.82894 2.84363 2.86577 Alpha virt. eigenvalues -- 2.88726 2.91582 2.92991 2.95432 2.96251 Alpha virt. eigenvalues -- 2.97439 2.98997 3.00609 3.03262 3.05476 Alpha virt. eigenvalues -- 3.07561 3.08139 3.10021 3.10957 3.12205 Alpha virt. eigenvalues -- 3.15040 3.19005 3.21388 3.24498 3.25923 Alpha virt. eigenvalues -- 3.26922 3.28180 3.29076 3.31163 3.32721 Alpha virt. eigenvalues -- 3.36258 3.37271 3.38108 3.41042 3.42554 Alpha virt. eigenvalues -- 3.43582 3.47089 3.48183 3.50187 3.52276 Alpha virt. eigenvalues -- 3.55137 3.56125 3.60502 3.66443 3.67517 Alpha virt. eigenvalues -- 3.69880 3.75273 3.76162 3.79276 3.83416 Alpha virt. eigenvalues -- 3.83463 3.87651 3.88059 3.89352 3.91139 Alpha virt. eigenvalues -- 3.93638 3.97800 3.99280 3.99619 4.02457 Alpha virt. eigenvalues -- 4.05140 4.05430 4.06954 4.08539 4.14777 Alpha virt. eigenvalues -- 4.16609 4.17807 4.21870 4.23039 4.24185 Alpha virt. eigenvalues -- 4.27269 4.32119 4.32287 4.35793 4.43065 Alpha virt. eigenvalues -- 4.49400 4.51609 4.54586 4.72817 4.75482 Alpha virt. eigenvalues -- 4.77633 4.80590 4.81967 4.87808 4.89304 Alpha virt. eigenvalues -- 5.00005 5.03471 5.07734 5.08823 5.09867 Alpha virt. eigenvalues -- 5.10890 5.11269 5.14342 5.15692 5.17661 Alpha virt. eigenvalues -- 5.18032 5.19323 5.20216 5.21839 5.23065 Alpha virt. eigenvalues -- 5.25467 5.27622 5.31144 5.32762 5.37131 Alpha virt. eigenvalues -- 5.40700 5.49834 5.58135 5.61521 5.65667 Alpha virt. eigenvalues -- 5.69285 5.70719 5.71757 5.74548 5.84061 Alpha virt. eigenvalues -- 5.96150 5.99940 6.08727 6.13969 6.24473 Alpha virt. eigenvalues -- 6.25962 6.28964 6.31810 6.37165 6.39191 Alpha virt. eigenvalues -- 6.42064 6.48962 6.61440 6.64974 6.74191 Alpha virt. eigenvalues -- 6.81762 6.83511 6.83856 6.92378 6.96301 Alpha virt. eigenvalues -- 7.03127 7.04827 7.12470 7.31278 7.34236 Alpha virt. eigenvalues -- 9.15591 9.41759 11.32398 13.29554 13.37670 Alpha virt. eigenvalues -- 13.53219 13.65637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115337 0.317911 -0.092991 -0.008586 -0.000399 0.000138 2 C 0.317911 4.375783 0.320470 -0.033814 -0.001878 0.000019 3 O -0.092991 0.320470 7.863738 0.351523 -0.073571 0.004909 4 C -0.008586 -0.033814 0.351523 4.391127 0.341497 -0.045665 5 C -0.000399 -0.001878 -0.073571 0.341497 4.972802 0.399667 6 H 0.000138 0.000019 0.004909 -0.045665 0.399667 0.550803 7 H 0.000128 -0.000062 0.002972 -0.025599 0.382891 -0.024576 8 H -0.000143 0.000403 0.002628 -0.026752 0.380265 -0.024444 9 O -0.000600 -0.003316 -0.093481 0.737478 -0.072597 0.005829 10 O -0.091455 0.788049 -0.100171 -0.000387 -0.000644 0.000013 11 H 0.382575 -0.026441 0.003405 0.001128 0.000129 -0.000007 12 H 0.365689 -0.013900 0.002159 -0.003188 0.000526 -0.000026 13 H 0.386907 -0.035222 0.003257 0.002567 -0.000183 0.000010 7 8 9 10 11 12 1 C 0.000128 -0.000143 -0.000600 -0.091455 0.382575 0.365689 2 C -0.000062 0.000403 -0.003316 0.788049 -0.026441 -0.013900 3 O 0.002972 0.002628 -0.093481 -0.100171 0.003405 0.002159 4 C -0.025599 -0.026752 0.737478 -0.000387 0.001128 -0.003188 5 C 0.382891 0.380265 -0.072597 -0.000644 0.000129 0.000526 6 H -0.024576 -0.024444 0.005829 0.000013 -0.000007 -0.000026 7 H 0.556258 -0.032476 0.000949 0.000034 -0.000002 -0.000051 8 H -0.032476 0.568833 0.000833 0.000012 -0.000021 -0.000009 9 O 0.000949 0.000833 7.729682 -0.000175 0.001586 0.006093 10 O 0.000034 0.000012 -0.000175 7.665710 0.002908 0.000526 11 H -0.000002 -0.000021 0.001586 0.002908 0.537719 -0.017422 12 H -0.000051 -0.000009 0.006093 0.000526 -0.017422 0.530831 13 H 0.000017 0.000060 -0.004477 0.002679 -0.026332 -0.032007 13 1 C 0.386907 2 C -0.035222 3 O 0.003257 4 C 0.002567 5 C -0.000183 6 H 0.000010 7 H 0.000017 8 H 0.000060 9 O -0.004477 10 O 0.002679 11 H -0.026332 12 H -0.032007 13 H 0.565831 Mulliken charges: 1 1 C -0.374510 2 C 0.311997 3 O -0.194848 4 C 0.318668 5 C -0.328505 6 H 0.133332 7 H 0.139518 8 H 0.130809 9 O -0.307806 10 O -0.267101 11 H 0.140773 12 H 0.160779 13 H 0.136893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063935 2 C 0.311997 3 O -0.194848 4 C 0.318668 5 C 0.075154 9 O -0.307806 10 O -0.267101 Electronic spatial extent (au): = 789.9948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9415 Y= -0.7379 Z= -1.6935 Tot= 2.6799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2387 YY= -44.8541 ZZ= -39.7113 XY= -8.1418 XZ= -0.4407 YZ= 0.9689 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0293 YY= -3.5860 ZZ= 1.5567 XY= -8.1418 XZ= -0.4407 YZ= 0.9689 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.6609 YYY= 1.5824 ZZZ= 0.8057 XYY= 0.0219 XXY= -4.8390 XXZ= -5.0079 XZZ= 0.5727 YZZ= 1.0667 YYZ= -1.4653 XYZ= -2.9474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -672.9826 YYYY= -241.1435 ZZZZ= -73.9018 XXXY= -17.7997 XXXZ= -8.7073 YYYX= -4.7911 YYYZ= -0.0555 ZZZX= 3.5538 ZZZY= -1.2269 XXYY= -160.4617 XXZZ= -125.9300 YYZZ= -51.1898 XXYZ= -1.1809 YYXZ= -0.2730 ZZXY= 0.0998 N-N= 3.047700232998D+02 E-N=-1.503674361211D+03 KE= 3.797131742179D+02 B after Tr= -0.300946 0.466142 0.245916 Rot= 0.998769 -0.013576 -0.035162 0.032240 Ang= -5.69 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 O,4,B8,5,A7,6,D6,0 O,2,B9,1,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.4979373 B2=1.39581013 B3=1.36394364 B4=1.49745256 B5=1.08432297 B6=1.08865827 B7=1.08924536 B8=1.19420194 B9=1.18631738 B10=1.08555511 B11=1.08760263 B12=1.08726384 A1=117.50228376 A2=123.10037047 A3=110.06525825 A4=109.42814298 A5=109.34468409 A6=109.38482509 A7=126.06587769 A8=125.37579294 A9=107.5571379 A10=109.23418519 A11=111.47311666 D1=34.32254092 D2=-171.95394841 D3=-177.1724314 D4=-55.82145744 D5=61.60100991 D6=1.37057396 D7=-175.78741847 D8=156.28459522 D9=-84.32306317 D10=34.24626671 1\1\GINC-COMPUTE-0-10\FOpt\RM062X\CC-pVTZ\C4H6O3\ZDANOVSKAIA\26-May-20 16\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\6. Acetic Anhydride ((CH3CO)2O)\\0,1\C,0.2965330357,0.0763181948,-0.0132004528\C,0.117718 9438,-0.354405532,1.4102877776\O,1.1509347932,-0.0696261832,2.30452021 26\C,1.9183260932,1.0549647279,2.2223733013\C,3.0542337373,0.973987496 ,3.1947521841\H,3.6280268218,1.8932538062,3.1564474674\H,2.6605909286, 0.8084170512,4.1961554923\H,3.6832221024,0.1203035192,2.9456482896\O,1 .6817668809,1.969864628,1.4922252382\O,-0.7989886852,-0.9806749036,1.8 283580281\H,-0.3366186258,-0.5553508273,-0.6284590217\H,-0.0052019546, 1.1164106023,-0.1134165414\H,1.336726002,0.0076997447,-0.3221223709\\V ersion=EM64L-G09RevD.01\State=1-A\HF=-381.7232962\RMSD=5.946e-09\RMSF= 4.961e-06\Dipole=1.039425,0.0854583,-0.154803\Quadrupole=0.0597826,-3. 8689951,3.8092125,-2.9592732,3.417806,2.729498\PG=C01 [X(C4H6O3)]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 6 hours 25 minutes 9.1 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 00:12:56 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" ------------------------------- 6. Acetic Anhydride ((CH3CO)2O) ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1412793356,0.1912113581,0.0467294127 C,0,-0.0375347563,-0.2395123687,1.4702176431 O,0,0.9956810931,0.0452669801,2.3644500781 C,0,1.7630723931,1.1698578911,2.2823031668 C,0,2.8989800372,1.0888806593,3.2546820496 H,0,3.4727731217,2.0081469695,3.2163773329 H,0,2.5053372285,0.9233102145,4.2560853578 H,0,3.5279684023,0.2351966825,3.005578155 O,0,1.5265131808,2.0847577913,1.5521551037 O,0,-0.9542423853,-0.8657817403,1.8882878936 H,0,-0.4918723259,-0.4404576641,-0.5685291563 H,0,-0.1604556547,1.2313037656,-0.0534866759 H,0,1.181472302,0.1225929079,-0.2621925055 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4979 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3958 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1863 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3639 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4975 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1942 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0843 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 107.5571 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 109.2342 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.4731 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 110.025 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 111.1151 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.4332 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.5023 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 125.3758 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 116.9962 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.1004 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 110.0653 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 123.8519 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 126.0659 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 109.4281 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 109.3447 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 109.3848 calculate D2E/DX2 analytically ! ! A17 A(6,5,7) 110.6569 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 110.5354 calculate D2E/DX2 analytically ! ! A19 A(7,5,8) 107.4556 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 156.2846 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,10) -19.5028 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -84.3231 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,10) 99.8895 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 34.2463 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,10) -141.5412 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 34.3225 calculate D2E/DX2 analytically ! ! D8 D(10,2,3,4) -149.5318 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -171.9539 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) 9.4642 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) -177.1724 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,7) -55.8215 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,8) 61.601 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,6) 1.3706 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,7) 122.7215 calculate D2E/DX2 analytically ! ! D16 D(9,4,5,8) -119.856 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141279 0.191211 0.046729 2 6 0 -0.037535 -0.239512 1.470218 3 8 0 0.995681 0.045267 2.364450 4 6 0 1.763072 1.169858 2.282303 5 6 0 2.898980 1.088881 3.254682 6 1 0 3.472773 2.008147 3.216377 7 1 0 2.505337 0.923310 4.256085 8 1 0 3.527968 0.235197 3.005578 9 8 0 1.526513 2.084758 1.552155 10 8 0 -0.954242 -0.865782 1.888288 11 1 0 -0.491872 -0.440458 -0.568529 12 1 0 -0.160456 1.231304 -0.053487 13 1 0 1.181472 0.122593 -0.262193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497937 0.000000 3 O 2.474496 1.395810 0.000000 4 C 2.930145 2.426519 1.363944 0.000000 5 C 4.324544 3.684028 2.346101 1.497453 0.000000 6 H 4.944368 4.519215 3.273326 2.120920 1.084323 7 H 4.882972 3.947077 2.574550 2.123101 1.088658 8 H 4.497375 3.910945 2.619083 2.124047 1.089245 9 O 2.787597 2.802711 2.258568 1.194202 2.402922 10 O 2.389297 1.186317 2.204301 3.418022 4.531563 11 H 1.085555 2.098402 3.324321 3.975567 5.334201 12 H 1.087603 2.121340 2.930828 3.026491 4.508260 13 H 1.087264 2.149033 2.634340 2.812380 4.031371 6 7 8 9 10 6 H 0.000000 7 H 1.787119 0.000000 8 H 1.786291 1.755860 0.000000 9 O 2.561920 3.101338 3.088549 0.000000 10 O 5.442587 4.558070 4.748758 3.869472 0.000000 11 H 6.003299 5.841236 5.421243 3.866251 2.535870 12 H 4.949328 5.076783 4.894342 2.480390 2.966202 13 H 4.572288 4.775835 4.024556 2.694625 3.187903 11 12 13 11 H 0.000000 12 H 1.780419 0.000000 13 H 1.791912 1.753160 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572114 -1.115345 -0.429973 2 6 0 1.253379 0.286939 -0.010660 3 8 0 -0.075346 0.702937 -0.109257 4 6 0 -1.134327 -0.129053 0.106831 5 6 0 -2.411886 0.558526 -0.263898 6 1 0 -3.249745 -0.092839 -0.041473 7 1 0 -2.493205 1.491816 0.290660 8 1 0 -2.393360 0.808821 -1.323835 9 8 0 -1.033506 -1.231842 0.553831 10 8 0 2.047666 1.098457 0.332700 11 1 0 2.623976 -1.146354 -0.696535 12 1 0 1.378293 -1.790436 0.400427 13 1 0 0.947843 -1.433833 -1.261233 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3718051 1.9052043 1.5259378 Standard basis: CC-pVTZ (5D, 7F) There are 335 symmetry adapted cartesian basis functions of A symmetry. There are 294 symmetry adapted basis functions of A symmetry. 294 basis functions, 466 primitive gaussians, 335 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7700232998 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 294 RedAO= T EigKep= 6.47D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Initial guess from the checkpoint file: "/scratch/webmo-5066/567433/Gau-20740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -381.723296221 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 294 NBasis= 294 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 294 NOA= 27 NOB= 27 NVA= 267 NVB= 267 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.72D-14 2.38D-09 XBig12= 2.62D+01 1.85D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.72D-14 2.38D-09 XBig12= 4.41D+00 4.92D-01. 39 vectors produced by pass 2 Test12= 1.72D-14 2.38D-09 XBig12= 8.65D-02 6.66D-02. 39 vectors produced by pass 3 Test12= 1.72D-14 2.38D-09 XBig12= 1.09D-03 7.95D-03. 39 vectors produced by pass 4 Test12= 1.72D-14 2.38D-09 XBig12= 8.29D-06 3.04D-04. 39 vectors produced by pass 5 Test12= 1.72D-14 2.38D-09 XBig12= 4.77D-08 2.48D-05. 26 vectors produced by pass 6 Test12= 1.72D-14 2.38D-09 XBig12= 2.17D-10 1.94D-06. 8 vectors produced by pass 7 Test12= 1.72D-14 2.38D-09 XBig12= 7.76D-13 8.35D-08. 2 vectors produced by pass 8 Test12= 1.72D-14 2.38D-09 XBig12= 2.57D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 270 with 42 vectors. Isotropic polarizability for W= 0.000000 53.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.69346 -19.63831 -19.63453 -10.70002 -10.69488 Alpha occ. eigenvalues -- -10.56237 -10.55649 -1.27291 -1.20662 -1.15651 Alpha occ. eigenvalues -- -0.88845 -0.85417 -0.75740 -0.62330 -0.59995 Alpha occ. eigenvalues -- -0.59107 -0.58465 -0.53661 -0.53021 -0.51128 Alpha occ. eigenvalues -- -0.49486 -0.47841 -0.46039 -0.45232 -0.41006 Alpha occ. eigenvalues -- -0.38342 -0.36528 Alpha virt. eigenvalues -- 0.00798 0.05483 0.06126 0.09040 0.11975 Alpha virt. eigenvalues -- 0.13230 0.14080 0.14922 0.18670 0.19415 Alpha virt. eigenvalues -- 0.20220 0.23899 0.26520 0.28059 0.28431 Alpha virt. eigenvalues -- 0.29748 0.32822 0.33367 0.34886 0.36572 Alpha virt. eigenvalues -- 0.41440 0.41606 0.44102 0.45460 0.46042 Alpha virt. eigenvalues -- 0.47182 0.48029 0.48783 0.49244 0.49606 Alpha virt. eigenvalues -- 0.51900 0.54924 0.57244 0.58810 0.59920 Alpha virt. eigenvalues -- 0.61070 0.62974 0.66777 0.67856 0.69100 Alpha virt. eigenvalues -- 0.72360 0.74574 0.76389 0.77888 0.79121 Alpha virt. eigenvalues -- 0.81650 0.84348 0.86635 0.89750 0.90210 Alpha virt. eigenvalues -- 0.92247 0.95260 0.95570 0.98210 1.01605 Alpha virt. eigenvalues -- 1.02567 1.03831 1.05940 1.07356 1.08362 Alpha virt. eigenvalues -- 1.10345 1.11923 1.13411 1.13869 1.16384 Alpha virt. eigenvalues -- 1.18128 1.21882 1.24453 1.26431 1.27214 Alpha virt. eigenvalues -- 1.29340 1.30637 1.32917 1.34491 1.35741 Alpha virt. eigenvalues -- 1.37627 1.39942 1.44204 1.47739 1.50929 Alpha virt. eigenvalues -- 1.52494 1.53532 1.55058 1.56359 1.58805 Alpha virt. eigenvalues -- 1.64789 1.71054 1.71526 1.78734 1.85889 Alpha virt. eigenvalues -- 1.90538 1.94899 1.98038 2.02257 2.03454 Alpha virt. eigenvalues -- 2.06342 2.13375 2.15230 2.19967 2.21057 Alpha virt. eigenvalues -- 2.23272 2.26458 2.28443 2.29695 2.35669 Alpha virt. eigenvalues -- 2.37496 2.41998 2.46025 2.48872 2.52264 Alpha virt. eigenvalues -- 2.55251 2.55982 2.57895 2.60438 2.62254 Alpha virt. eigenvalues -- 2.63304 2.70014 2.72197 2.77066 2.78159 Alpha virt. eigenvalues -- 2.79242 2.80652 2.82894 2.84363 2.86577 Alpha virt. eigenvalues -- 2.88726 2.91582 2.92991 2.95432 2.96251 Alpha virt. eigenvalues -- 2.97439 2.98997 3.00609 3.03262 3.05476 Alpha virt. eigenvalues -- 3.07561 3.08139 3.10021 3.10957 3.12205 Alpha virt. eigenvalues -- 3.15040 3.19005 3.21388 3.24498 3.25923 Alpha virt. eigenvalues -- 3.26922 3.28180 3.29076 3.31163 3.32721 Alpha virt. eigenvalues -- 3.36258 3.37271 3.38108 3.41042 3.42554 Alpha virt. eigenvalues -- 3.43582 3.47089 3.48183 3.50187 3.52276 Alpha virt. eigenvalues -- 3.55137 3.56125 3.60502 3.66443 3.67517 Alpha virt. eigenvalues -- 3.69880 3.75273 3.76162 3.79276 3.83416 Alpha virt. eigenvalues -- 3.83463 3.87651 3.88059 3.89352 3.91139 Alpha virt. eigenvalues -- 3.93638 3.97800 3.99280 3.99619 4.02457 Alpha virt. eigenvalues -- 4.05140 4.05430 4.06954 4.08539 4.14777 Alpha virt. eigenvalues -- 4.16609 4.17807 4.21870 4.23039 4.24185 Alpha virt. eigenvalues -- 4.27269 4.32119 4.32287 4.35793 4.43065 Alpha virt. eigenvalues -- 4.49400 4.51609 4.54586 4.72817 4.75482 Alpha virt. eigenvalues -- 4.77633 4.80590 4.81967 4.87808 4.89304 Alpha virt. eigenvalues -- 5.00005 5.03471 5.07734 5.08823 5.09867 Alpha virt. eigenvalues -- 5.10890 5.11269 5.14342 5.15692 5.17661 Alpha virt. eigenvalues -- 5.18032 5.19323 5.20216 5.21839 5.23065 Alpha virt. eigenvalues -- 5.25467 5.27622 5.31144 5.32762 5.37131 Alpha virt. eigenvalues -- 5.40700 5.49834 5.58135 5.61521 5.65667 Alpha virt. eigenvalues -- 5.69285 5.70719 5.71757 5.74548 5.84061 Alpha virt. eigenvalues -- 5.96150 5.99940 6.08726 6.13969 6.24473 Alpha virt. eigenvalues -- 6.25962 6.28964 6.31810 6.37165 6.39191 Alpha virt. eigenvalues -- 6.42064 6.48962 6.61440 6.64974 6.74191 Alpha virt. eigenvalues -- 6.81762 6.83511 6.83856 6.92378 6.96301 Alpha virt. eigenvalues -- 7.03127 7.04826 7.12470 7.31278 7.34236 Alpha virt. eigenvalues -- 9.15591 9.41759 11.32398 13.29554 13.37670 Alpha virt. eigenvalues -- 13.53219 13.65637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115337 0.317911 -0.092991 -0.008586 -0.000399 0.000138 2 C 0.317911 4.375782 0.320470 -0.033814 -0.001878 0.000019 3 O -0.092991 0.320470 7.863738 0.351523 -0.073571 0.004909 4 C -0.008586 -0.033814 0.351523 4.391126 0.341497 -0.045665 5 C -0.000399 -0.001878 -0.073571 0.341497 4.972801 0.399667 6 H 0.000138 0.000019 0.004909 -0.045665 0.399667 0.550803 7 H 0.000128 -0.000062 0.002972 -0.025599 0.382891 -0.024576 8 H -0.000143 0.000403 0.002628 -0.026752 0.380265 -0.024444 9 O -0.000600 -0.003316 -0.093481 0.737478 -0.072597 0.005829 10 O -0.091455 0.788049 -0.100171 -0.000387 -0.000644 0.000013 11 H 0.382575 -0.026441 0.003405 0.001128 0.000129 -0.000007 12 H 0.365689 -0.013900 0.002159 -0.003188 0.000526 -0.000026 13 H 0.386907 -0.035222 0.003257 0.002567 -0.000183 0.000010 7 8 9 10 11 12 1 C 0.000128 -0.000143 -0.000600 -0.091455 0.382575 0.365689 2 C -0.000062 0.000403 -0.003316 0.788049 -0.026441 -0.013900 3 O 0.002972 0.002628 -0.093481 -0.100171 0.003405 0.002159 4 C -0.025599 -0.026752 0.737478 -0.000387 0.001128 -0.003188 5 C 0.382891 0.380265 -0.072597 -0.000644 0.000129 0.000526 6 H -0.024576 -0.024444 0.005829 0.000013 -0.000007 -0.000026 7 H 0.556258 -0.032476 0.000949 0.000034 -0.000002 -0.000051 8 H -0.032476 0.568833 0.000833 0.000012 -0.000021 -0.000009 9 O 0.000949 0.000833 7.729685 -0.000175 0.001586 0.006093 10 O 0.000034 0.000012 -0.000175 7.665711 0.002908 0.000526 11 H -0.000002 -0.000021 0.001586 0.002908 0.537719 -0.017422 12 H -0.000051 -0.000009 0.006093 0.000526 -0.017422 0.530831 13 H 0.000017 0.000060 -0.004477 0.002679 -0.026332 -0.032007 13 1 C 0.386907 2 C -0.035222 3 O 0.003257 4 C 0.002567 5 C -0.000183 6 H 0.000010 7 H 0.000017 8 H 0.000060 9 O -0.004477 10 O 0.002679 11 H -0.026332 12 H -0.032007 13 H 0.565831 Mulliken charges: 1 1 C -0.374510 2 C 0.311998 3 O -0.194848 4 C 0.318671 5 C -0.328505 6 H 0.133332 7 H 0.139518 8 H 0.130810 9 O -0.307808 10 O -0.267102 11 H 0.140773 12 H 0.160779 13 H 0.136893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063935 2 C 0.311998 3 O -0.194848 4 C 0.318671 5 C 0.075154 9 O -0.307808 10 O -0.267102 APT charges: 1 1 C -0.117040 2 C 1.275125 3 O -1.088601 4 C 1.263099 5 C -0.109251 6 H 0.030881 7 H 0.048304 8 H 0.040185 9 O -0.732583 10 O -0.754191 11 H 0.036539 12 H 0.074891 13 H 0.032640 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027031 2 C 1.275125 3 O -1.088601 4 C 1.263099 5 C 0.010119 9 O -0.732583 10 O -0.754191 Electronic spatial extent (au): = 789.9949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9415 Y= -0.7379 Z= -1.6935 Tot= 2.6799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2387 YY= -44.8541 ZZ= -39.7113 XY= -8.1419 XZ= -0.4407 YZ= 0.9689 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0293 YY= -3.5860 ZZ= 1.5567 XY= -8.1419 XZ= -0.4407 YZ= 0.9689 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.6609 YYY= 1.5824 ZZZ= 0.8057 XYY= 0.0219 XXY= -4.8390 XXZ= -5.0080 XZZ= 0.5727 YZZ= 1.0667 YYZ= -1.4653 XYZ= -2.9474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -672.9826 YYYY= -241.1435 ZZZZ= -73.9018 XXXY= -17.7997 XXXZ= -8.7073 YYYX= -4.7911 YYYZ= -0.0555 ZZZX= 3.5538 ZZZY= -1.2269 XXYY= -160.4617 XXZZ= -125.9300 YYZZ= -51.1898 XXYZ= -1.1809 YYXZ= -0.2729 ZZXY= 0.0997 N-N= 3.047700232998D+02 E-N=-1.503674374558D+03 KE= 3.797131832064D+02 Exact polarizability: 65.685 0.844 54.681 1.440 -0.336 41.109 Approx polarizability: 67.945 5.427 69.303 2.441 -2.042 52.753 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.5663 0.0007 0.0010 0.0011 10.4730 16.1110 Low frequencies --- 45.0262 98.2968 127.2497 Diagonal vibrational polarizability: 30.6970600 5.8367350 121.5938107 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 44.8587 98.2143 127.1169 Red. masses -- 4.5790 3.7955 1.1841 Frc consts -- 0.0054 0.0216 0.0113 IR Inten -- 8.8117 1.4219 0.4132 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.27 -0.09 0.03 -0.05 0.03 0.00 0.02 2 6 0.02 0.02 0.01 0.01 0.03 0.03 0.00 0.00 0.00 3 8 0.00 -0.03 0.09 0.00 0.05 0.33 0.00 -0.01 -0.05 4 6 -0.02 -0.04 -0.04 -0.01 -0.02 0.06 0.00 0.00 -0.01 5 6 0.00 0.11 0.14 0.04 -0.06 -0.18 -0.01 0.03 0.06 6 1 -0.02 0.08 -0.02 -0.01 0.08 0.04 -0.04 0.25 0.56 7 1 0.04 -0.04 0.39 0.08 0.18 -0.58 0.27 0.30 -0.37 8 1 0.01 0.39 0.21 0.08 -0.50 -0.29 -0.25 -0.48 -0.07 9 8 -0.07 -0.13 -0.26 -0.05 -0.05 -0.01 0.00 -0.02 -0.05 10 8 0.02 0.11 -0.22 0.10 0.02 -0.14 -0.02 0.01 0.03 11 1 0.06 -0.08 0.34 -0.11 0.00 -0.13 0.04 0.01 0.05 12 1 -0.02 0.07 0.35 -0.07 -0.01 -0.08 0.01 0.00 0.02 13 1 0.10 -0.18 0.27 -0.16 0.10 -0.03 0.06 -0.01 0.00 4 5 6 A A A Frequencies -- 201.1021 250.7318 368.6917 Red. masses -- 1.6091 1.7898 3.2623 Frc consts -- 0.0383 0.0663 0.2613 IR Inten -- 3.3779 5.8181 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.05 -0.11 -0.03 0.05 0.23 0.00 -0.02 2 6 0.03 0.00 -0.01 -0.01 0.01 0.01 0.07 -0.04 0.00 3 8 0.01 -0.08 0.00 0.00 0.09 -0.01 0.02 0.03 0.05 4 6 -0.02 -0.04 0.03 0.03 0.04 -0.02 -0.07 0.11 -0.01 5 6 0.03 0.05 -0.01 -0.05 -0.09 0.03 -0.22 -0.09 0.02 6 1 -0.03 0.11 -0.06 0.05 -0.20 0.09 -0.02 -0.33 0.10 7 1 0.08 0.04 0.01 -0.15 -0.09 0.02 -0.46 -0.10 0.00 8 1 0.09 0.08 0.00 -0.15 -0.12 0.02 -0.39 -0.14 0.00 9 8 -0.10 -0.03 0.07 0.11 0.04 -0.05 -0.14 0.10 -0.02 10 8 -0.02 0.06 -0.02 0.04 -0.04 -0.01 0.11 -0.07 -0.02 11 1 0.20 -0.06 0.42 -0.01 -0.20 0.49 0.24 0.17 0.01 12 1 -0.42 -0.10 -0.28 -0.61 -0.09 -0.12 0.33 -0.03 -0.01 13 1 0.42 0.29 -0.41 0.18 0.20 -0.26 0.29 -0.11 -0.02 7 8 9 A A A Frequencies -- 433.6046 548.4143 581.5696 Red. masses -- 3.9695 3.6988 2.7466 Frc consts -- 0.4397 0.6554 0.5473 IR Inten -- 1.9623 12.8437 11.3500 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.08 0.00 -0.02 -0.16 -0.04 0.01 -0.08 -0.03 2 6 -0.18 -0.12 0.00 0.07 -0.14 0.22 0.05 0.01 -0.18 3 8 -0.10 0.07 0.11 0.10 -0.09 0.03 0.04 0.00 -0.01 4 6 -0.03 0.06 0.05 0.06 0.10 -0.04 0.03 0.13 0.24 5 6 0.02 0.10 -0.05 -0.03 -0.01 0.00 0.05 -0.03 0.03 6 1 -0.09 0.21 -0.16 0.13 -0.18 0.09 0.13 -0.22 -0.22 7 1 0.05 0.13 -0.08 -0.18 -0.03 0.01 -0.43 0.08 -0.23 8 1 0.20 0.09 -0.05 -0.19 -0.04 0.00 0.41 -0.28 -0.03 9 8 0.21 0.05 -0.01 0.02 0.10 -0.04 -0.05 -0.02 -0.09 10 8 -0.18 -0.10 -0.08 -0.16 0.19 -0.05 -0.10 0.04 0.07 11 1 0.24 0.32 0.21 -0.10 -0.19 -0.36 0.03 -0.29 0.07 12 1 0.25 -0.20 -0.09 0.05 -0.49 -0.31 -0.14 0.20 0.17 13 1 0.47 -0.23 -0.17 -0.25 0.29 -0.06 0.00 -0.26 0.05 10 11 12 A A A Frequencies -- 613.8135 665.8250 807.2793 Red. masses -- 3.0558 3.9578 4.7515 Frc consts -- 0.6783 1.0338 1.8244 IR Inten -- 15.6543 3.7818 23.9996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.04 0.00 0.05 0.03 0.09 -0.31 -0.05 2 6 -0.03 -0.02 0.21 -0.16 -0.03 0.07 0.09 0.06 0.04 3 8 -0.05 -0.02 -0.17 0.03 0.13 -0.04 -0.13 0.31 -0.06 4 6 -0.06 0.03 0.21 0.14 0.04 -0.04 -0.05 -0.09 0.01 5 6 -0.03 0.03 0.01 0.27 -0.15 0.08 0.01 -0.05 0.01 6 1 -0.10 0.03 -0.28 0.44 -0.32 0.19 -0.23 0.23 -0.06 7 1 -0.29 0.14 -0.22 0.18 -0.17 0.10 0.32 -0.04 0.04 8 1 0.42 -0.17 -0.03 0.10 -0.15 0.08 0.17 0.06 0.04 9 8 0.02 -0.07 -0.06 -0.21 0.03 -0.01 -0.07 -0.10 0.04 10 8 0.11 -0.03 -0.07 -0.07 -0.07 -0.06 0.06 0.12 0.04 11 1 -0.04 0.29 -0.13 0.01 0.45 0.05 0.06 -0.36 -0.20 12 1 0.15 -0.27 -0.22 0.21 -0.16 -0.10 0.11 -0.46 -0.18 13 1 -0.06 0.37 -0.04 0.15 0.02 -0.08 0.04 -0.12 -0.10 13 14 15 A A A Frequencies -- 972.9197 1036.3904 1040.8175 Red. masses -- 3.5094 2.2268 1.8124 Frc consts -- 1.9572 1.4092 1.1568 IR Inten -- 49.3083 10.9335 122.7913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.02 -0.08 -0.12 -0.06 0.08 0.04 0.01 2 6 -0.07 0.03 -0.04 -0.05 0.12 0.04 0.03 -0.04 0.01 3 8 0.24 0.11 -0.02 -0.10 -0.10 0.01 -0.11 0.04 -0.01 4 6 0.12 -0.10 0.04 -0.01 0.00 -0.04 0.08 -0.01 0.03 5 6 -0.15 0.14 -0.06 0.08 0.08 0.01 0.05 0.12 -0.07 6 1 -0.03 -0.02 -0.02 0.39 -0.30 0.06 0.41 -0.27 0.19 7 1 -0.44 0.11 -0.06 -0.33 0.06 -0.02 -0.35 0.00 0.08 8 1 -0.37 0.06 -0.08 -0.12 -0.14 -0.04 -0.48 0.03 -0.09 9 8 -0.02 -0.16 0.06 0.02 0.02 0.00 0.00 -0.08 0.03 10 8 -0.05 0.01 0.01 0.10 0.06 0.03 -0.02 -0.04 -0.02 11 1 -0.05 0.46 0.11 0.00 0.25 0.19 0.03 -0.31 -0.14 12 1 0.24 -0.24 -0.07 0.20 -0.12 0.01 -0.18 0.10 0.00 13 1 0.22 -0.15 -0.17 0.28 -0.50 -0.19 -0.20 0.25 0.14 16 17 18 A A A Frequencies -- 1071.1353 1077.5200 1199.9180 Red. masses -- 1.8261 1.9537 3.3480 Frc consts -- 1.2345 1.3365 2.8401 IR Inten -- 12.1817 5.0794 621.2818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.10 -0.02 -0.04 0.13 -0.14 0.04 0.01 2 6 -0.01 -0.03 0.11 0.01 0.07 -0.16 0.29 -0.19 -0.04 3 8 0.02 0.00 -0.04 -0.02 -0.06 0.01 -0.17 0.02 0.01 4 6 0.00 0.06 0.15 -0.03 0.06 0.11 0.15 0.04 -0.03 5 6 0.00 -0.05 -0.12 0.03 -0.04 -0.09 -0.03 -0.01 0.01 6 1 -0.05 0.14 0.26 0.06 0.04 0.23 -0.16 0.13 -0.09 7 1 0.36 -0.21 0.24 0.26 -0.18 0.20 -0.02 0.06 -0.09 8 1 -0.37 0.32 -0.03 -0.29 0.21 -0.02 0.03 0.06 0.03 9 8 0.00 -0.02 -0.03 0.01 0.02 -0.03 -0.02 -0.02 0.01 10 8 0.01 0.02 -0.02 0.02 0.00 0.04 -0.03 0.02 0.01 11 1 0.06 -0.02 0.24 -0.09 0.26 -0.21 -0.05 0.72 0.26 12 1 -0.02 0.32 0.17 0.16 -0.49 -0.22 0.24 0.10 0.15 13 1 0.07 -0.42 0.00 0.05 0.38 -0.10 0.16 0.00 -0.17 19 20 21 A A A Frequencies -- 1273.1583 1405.6606 1407.0540 Red. masses -- 3.4873 1.3413 1.3685 Frc consts -- 3.3305 1.5615 1.5963 IR Inten -- 161.1498 98.0893 16.9964 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.00 -0.02 0.09 0.02 -0.04 0.12 0.02 2 6 -0.13 0.13 0.02 0.02 -0.01 -0.01 0.04 -0.03 -0.01 3 8 -0.09 -0.10 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 4 6 0.37 0.07 0.00 0.06 0.01 0.00 -0.05 -0.01 0.00 5 6 -0.09 -0.06 0.02 -0.11 0.06 -0.03 0.09 -0.05 0.02 6 1 -0.50 0.41 -0.19 0.19 -0.28 0.10 -0.15 0.23 -0.08 7 1 -0.08 0.13 -0.27 0.39 -0.07 0.26 -0.33 0.06 -0.20 8 1 -0.08 0.29 0.09 0.37 -0.23 -0.08 -0.31 0.18 0.07 9 8 -0.05 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 10 8 0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 11 1 0.01 -0.23 -0.14 -0.02 -0.31 0.05 -0.03 -0.41 0.10 12 1 -0.12 -0.13 -0.12 0.12 -0.32 -0.27 0.23 -0.36 -0.30 13 1 -0.03 -0.09 0.07 0.09 -0.34 0.09 0.13 -0.36 0.08 22 23 24 A A A Frequencies -- 1469.4487 1473.1698 1477.9590 Red. masses -- 1.0478 1.0480 1.0451 Frc consts -- 1.3330 1.3400 1.3451 IR Inten -- 20.8700 13.5878 8.4858 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 -0.02 5 6 0.01 0.00 0.00 0.04 0.03 -0.01 0.00 -0.01 -0.05 6 1 -0.01 0.03 0.03 -0.26 0.32 -0.21 -0.04 0.28 0.65 7 1 -0.04 -0.01 0.00 -0.15 -0.30 0.51 -0.46 -0.15 0.13 8 1 0.00 0.01 0.00 -0.17 -0.60 -0.15 0.47 0.11 0.00 9 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 10 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.45 -0.10 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 12 1 -0.60 -0.17 -0.28 -0.01 0.01 0.01 0.02 0.02 0.02 13 1 -0.21 -0.39 0.33 0.02 -0.01 -0.01 0.03 0.01 -0.03 25 26 27 A A A Frequencies -- 1486.5763 1884.0394 1924.1858 Red. masses -- 1.0620 11.8809 12.1322 Frc consts -- 1.3828 24.8473 26.4657 IR Inten -- 10.5123 318.5245 262.4975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.06 0.00 -0.02 0.00 -0.01 -0.07 -0.02 2 6 0.01 -0.02 0.02 0.02 0.13 0.03 0.46 0.59 0.23 3 8 0.00 0.00 0.00 0.04 -0.05 0.01 0.03 -0.02 0.00 4 6 -0.01 0.00 0.00 -0.15 0.71 -0.29 -0.03 -0.11 0.04 5 6 0.00 0.00 0.00 0.05 -0.06 0.03 0.00 0.01 0.00 6 1 0.01 -0.02 -0.01 -0.12 0.18 -0.09 0.03 -0.03 0.02 7 1 0.02 0.02 -0.03 0.06 -0.09 0.10 -0.01 0.01 -0.02 8 1 -0.02 0.02 0.01 0.05 -0.13 0.00 -0.01 0.02 0.01 9 8 0.00 0.00 0.00 0.05 -0.46 0.19 0.00 0.07 -0.03 10 8 0.00 0.00 0.00 -0.03 -0.06 -0.02 -0.34 -0.36 -0.15 11 1 -0.19 -0.06 -0.66 0.01 -0.04 0.02 0.04 0.20 0.04 12 1 -0.25 0.16 0.10 0.07 -0.03 0.00 -0.06 -0.07 -0.05 13 1 0.54 -0.20 -0.29 0.02 0.01 -0.03 -0.01 -0.17 0.02 28 29 30 A A A Frequencies -- 3078.4791 3087.5335 3149.6221 Red. masses -- 1.0354 1.0344 1.1001 Frc consts -- 5.7815 5.8100 6.4297 IR Inten -- 0.0699 1.7955 0.5151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 6 1 -0.35 -0.28 0.10 0.00 0.00 0.00 0.01 0.00 -0.02 7 1 -0.05 0.54 0.33 0.00 0.00 0.00 -0.05 0.60 0.34 8 1 0.01 0.13 -0.60 0.00 0.00 0.00 -0.01 -0.17 0.69 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.50 -0.01 -0.13 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.11 -0.37 0.47 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.35 -0.17 -0.46 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3162.4589 3190.0058 3191.6627 Red. masses -- 1.1001 1.1059 1.1053 Frc consts -- 6.4825 6.6308 6.6337 IR Inten -- 2.2039 3.8072 2.6050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.09 0.09 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.07 0.03 6 1 0.00 0.00 0.00 0.01 0.01 0.00 0.69 0.53 -0.18 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.26 0.17 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.32 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.12 0.01 0.02 -0.82 0.03 0.21 0.01 0.00 0.00 12 1 -0.14 -0.47 0.56 -0.03 -0.16 0.20 0.00 0.00 0.00 13 1 0.38 0.20 0.49 -0.26 -0.13 -0.36 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 102.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 335.96551 947.269121182.70954 X 0.99752 -0.07034 -0.00020 Y 0.07033 0.99733 0.01950 Z -0.00118 -0.01947 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25781 0.09144 0.07323 Rotational constants (GHZ): 5.37181 1.90520 1.52594 Zero-point vibrational energy 261987.8 (Joules/Mol) 62.61658 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.54 141.31 182.89 289.34 360.75 (Kelvin) 530.46 623.86 789.04 836.75 883.14 957.97 1161.49 1399.81 1491.13 1497.50 1541.12 1550.31 1726.41 1831.79 2022.43 2024.43 2114.21 2119.56 2126.45 2138.85 2710.71 2768.47 4429.24 4442.27 4531.60 4550.07 4589.70 4592.09 Zero-point correction= 0.099786 (Hartree/Particle) Thermal correction to Energy= 0.107494 Thermal correction to Enthalpy= 0.108438 Thermal correction to Gibbs Free Energy= 0.067070 Sum of electronic and zero-point Energies= -381.623510 Sum of electronic and thermal Energies= -381.615803 Sum of electronic and thermal Enthalpies= -381.614858 Sum of electronic and thermal Free Energies= -381.656226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.453 25.724 87.065 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.778 Rotational 0.889 2.981 27.423 Vibrational 65.676 19.762 19.864 Vibration 1 0.595 1.979 5.032 Vibration 2 0.604 1.950 3.489 Vibration 3 0.611 1.926 2.989 Vibration 4 0.638 1.838 2.123 Vibration 5 0.663 1.762 1.725 Vibration 6 0.741 1.537 1.085 Vibration 7 0.794 1.397 0.847 Vibration 8 0.904 1.143 0.547 Vibration 9 0.938 1.071 0.482 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.141214D-30 -30.850121 -71.035029 Total V=0 0.111711D+16 15.048097 34.649525 Vib (Bot) 0.158727D-43 -43.799349 -100.851727 Vib (Bot) 1 0.461050D+01 0.663748 1.528336 Vib (Bot) 2 0.209031D+01 0.320210 0.737311 Vib (Bot) 3 0.160491D+01 0.205451 0.473068 Vib (Bot) 4 0.991094D+00 -0.003885 -0.008946 Vib (Bot) 5 0.778138D+00 -0.108943 -0.250851 Vib (Bot) 6 0.494238D+00 -0.306064 -0.704738 Vib (Bot) 7 0.400705D+00 -0.397175 -0.914529 Vib (Bot) 8 0.286592D+00 -0.542736 -1.249695 Vib (Bot) 9 0.261607D+00 -0.582351 -1.340913 Vib (Bot) 10 0.239804D+00 -0.620144 -1.427935 Vib (V=0) 0.125565D+03 2.098870 4.832827 Vib (V=0) 1 0.513753D+01 0.710754 1.636572 Vib (V=0) 2 0.264928D+01 0.423127 0.974286 Vib (V=0) 3 0.218099D+01 0.338654 0.779780 Vib (V=0) 4 0.161008D+01 0.206846 0.476281 Vib (V=0) 5 0.142493D+01 0.153794 0.354124 Vib (V=0) 6 0.120304D+01 0.080282 0.184855 Vib (V=0) 7 0.114075D+01 0.057192 0.131689 Vib (V=0) 8 0.107631D+01 0.031938 0.073540 Vib (V=0) 9 0.106430D+01 0.027065 0.062320 Vib (V=0) 10 0.105453D+01 0.023060 0.053097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405096D+08 7.607558 17.517049 Rotational 0.219619D+06 5.341669 12.299649 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006541 0.000000400 0.000001265 2 6 -0.000000967 -0.000001850 -0.000011772 3 8 0.000009455 0.000004798 -0.000000677 4 6 -0.000007805 -0.000004782 0.000008318 5 6 -0.000006263 -0.000007824 0.000003020 6 1 -0.000003282 0.000001655 0.000008716 7 1 -0.000005174 0.000000219 0.000006266 8 1 -0.000001338 0.000004546 0.000003055 9 8 -0.000002501 0.000003917 -0.000000091 10 8 0.000000428 -0.000005745 -0.000004946 11 1 0.000006678 0.000000460 -0.000007975 12 1 0.000002084 0.000002372 -0.000001277 13 1 0.000002144 0.000001832 -0.000003901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011772 RMS 0.000004994 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009598 RMS 0.000002861 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00087 0.00150 0.00630 0.01225 0.04415 Eigenvalues --- 0.04805 0.05374 0.05503 0.05563 0.05607 Eigenvalues --- 0.12505 0.12562 0.13099 0.13607 0.13913 Eigenvalues --- 0.14147 0.17249 0.20869 0.22239 0.25792 Eigenvalues --- 0.29954 0.33550 0.34554 0.34847 0.34925 Eigenvalues --- 0.35114 0.35556 0.35638 0.36083 0.39082 Eigenvalues --- 0.62808 0.94372 0.98794 Angle between quadratic step and forces= 79.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018624 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83069 0.00000 0.00000 -0.00001 -0.00001 2.83068 R2 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R4 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 R5 2.63770 0.00001 0.00000 0.00003 0.00003 2.63773 R6 2.24181 0.00000 0.00000 0.00000 0.00000 2.24181 R7 2.57748 -0.00001 0.00000 -0.00003 -0.00003 2.57745 R8 2.82978 0.00000 0.00000 0.00001 0.00001 2.82979 R9 2.25671 0.00000 0.00000 0.00001 0.00001 2.25672 R10 2.04907 0.00000 0.00000 0.00001 0.00001 2.04908 R11 2.05727 0.00000 0.00000 0.00001 0.00001 2.05727 R12 2.05838 0.00000 0.00000 -0.00001 -0.00001 2.05837 A1 1.87723 0.00000 0.00000 0.00002 0.00002 1.87724 A2 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A3 1.94557 0.00000 0.00000 -0.00001 -0.00001 1.94557 A4 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A5 1.93932 0.00000 0.00000 -0.00003 -0.00003 1.93930 A6 1.87506 0.00000 0.00000 0.00000 0.00000 1.87507 A7 2.05080 0.00001 0.00000 -0.00001 -0.00001 2.05080 A8 2.18822 0.00000 0.00000 0.00002 0.00002 2.18824 A9 2.04197 0.00000 0.00000 -0.00001 -0.00001 2.04195 A10 2.14851 0.00001 0.00000 0.00003 0.00003 2.14854 A11 1.92100 0.00000 0.00000 -0.00001 -0.00001 1.92099 A12 2.16162 0.00000 0.00000 0.00001 0.00001 2.16164 A13 2.20026 0.00000 0.00000 0.00000 0.00000 2.20026 A14 1.90988 0.00000 0.00000 0.00001 0.00001 1.90989 A15 1.90842 0.00000 0.00000 0.00000 0.00000 1.90843 A16 1.90913 0.00000 0.00000 0.00002 0.00002 1.90915 A17 1.93133 0.00000 0.00000 -0.00005 -0.00005 1.93128 A18 1.92921 0.00000 0.00000 -0.00001 -0.00001 1.92920 A19 1.87545 0.00000 0.00000 0.00003 0.00003 1.87548 D1 2.72768 0.00000 0.00000 0.00019 0.00019 2.72787 D2 -0.34039 0.00000 0.00000 0.00018 0.00018 -0.34021 D3 -1.47172 0.00000 0.00000 0.00021 0.00021 -1.47150 D4 1.74340 0.00000 0.00000 0.00021 0.00021 1.74361 D5 0.59771 0.00000 0.00000 0.00021 0.00021 0.59792 D6 -2.47036 0.00000 0.00000 0.00021 0.00021 -2.47015 D7 0.59904 0.00000 0.00000 0.00014 0.00014 0.59918 D8 -2.60982 0.00000 0.00000 0.00014 0.00014 -2.60968 D9 -3.00116 0.00000 0.00000 -0.00019 -0.00019 -3.00135 D10 0.16518 0.00000 0.00000 -0.00021 -0.00021 0.16497 D11 -3.09224 0.00000 0.00000 -0.00031 -0.00031 -3.09255 D12 -0.97427 0.00000 0.00000 -0.00036 -0.00036 -0.97463 D13 1.07514 0.00000 0.00000 -0.00032 -0.00032 1.07482 D14 0.02392 0.00000 0.00000 -0.00029 -0.00029 0.02363 D15 2.14190 0.00000 0.00000 -0.00034 -0.00034 2.14155 D16 -2.09188 0.00000 0.00000 -0.00029 -0.00029 -2.09218 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-1.856538D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4979 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3958 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1863 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3639 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4975 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1942 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0843 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0887 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0892 -DE/DX = 0.0 ! ! A1 A(2,1,11) 107.5571 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.2342 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.4731 -DE/DX = 0.0 ! ! A4 A(11,1,12) 110.025 -DE/DX = 0.0 ! ! A5 A(11,1,13) 111.1151 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.4332 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.5023 -DE/DX = 0.0 ! ! A8 A(1,2,10) 125.3758 -DE/DX = 0.0 ! ! A9 A(3,2,10) 116.9962 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.1004 -DE/DX = 0.0 ! ! A11 A(3,4,5) 110.0653 -DE/DX = 0.0 ! ! A12 A(3,4,9) 123.8519 -DE/DX = 0.0 ! ! A13 A(5,4,9) 126.0659 -DE/DX = 0.0 ! ! A14 A(4,5,6) 109.4281 -DE/DX = 0.0 ! ! A15 A(4,5,7) 109.3447 -DE/DX = 0.0 ! ! A16 A(4,5,8) 109.3848 -DE/DX = 0.0 ! ! A17 A(6,5,7) 110.6569 -DE/DX = 0.0 ! ! A18 A(6,5,8) 110.5354 -DE/DX = 0.0 ! ! A19 A(7,5,8) 107.4556 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 156.2846 -DE/DX = 0.0 ! ! D2 D(11,1,2,10) -19.5028 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -84.3231 -DE/DX = 0.0 ! ! D4 D(12,1,2,10) 99.8895 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 34.2463 -DE/DX = 0.0 ! ! D6 D(13,1,2,10) -141.5412 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 34.3225 -DE/DX = 0.0 ! ! D8 D(10,2,3,4) -149.5318 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -171.9539 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 9.4642 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -177.1724 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -55.8215 -DE/DX = 0.0 ! ! D13 D(3,4,5,8) 61.601 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) 1.3706 -DE/DX = 0.0 ! ! D15 D(9,4,5,7) 122.7215 -DE/DX = 0.0 ! ! D16 D(9,4,5,8) -119.856 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-10\Freq\RM062X\CC-pVTZ\C4H6O3\ZDANOVSKAIA\26-May-20 16\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ F req\\6. 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File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 00:28:49 2016.