Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/387979/Gau-1300091.inp" -scrdir="/scratch/webmo-1704971/387979/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1300092. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 19-Jun-2026 ****************************************** --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- C8H6O3 piperonal ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 O 5 B12 6 A11 7 D10 0 H 12 B13 13 A12 5 D11 0 H 12 B14 13 A13 5 D12 0 H 4 B15 5 A14 6 D13 0 H 2 B16 1 A15 3 D14 0 Variables: B1 1.21178 B2 1.47227 B3 1.41173 B4 1.36754 B5 1.39489 B6 1.37686 B7 1.3988 B8 1.08407 B9 1.08159 B10 1.36317 B11 1.43813 B12 1.37226 B13 1.09406 B14 1.08986 B15 1.0817 B16 1.10995 A1 125.04519 A2 119.9334 A3 116.65193 A4 122.08574 A5 122.2304 A6 116.40316 A7 119.35411 A8 121.45316 A9 109.82599 A10 106.14274 A11 109.39187 A12 109.69728 A13 109.58827 A14 123.034 A15 120.44914 D1 0. D2 -179.87053 D3 -0.11095 D4 -0.06108 D5 0.16322 D6 179.7981 D7 -179.80432 D8 -179.1159 D9 -5.68643 D10 178.76855 D11 108.95308 D12 -128.13182 D13 179.74976 D14 179.97991 The following ModRedundant input section has been read: D 1 2 3 4 S 40 9.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2118 estimate D2E/DX2 ! ! R2 R(2,3) 1.4723 estimate D2E/DX2 ! ! R3 R(2,17) 1.11 estimate D2E/DX2 ! ! R4 R(3,4) 1.4117 estimate D2E/DX2 ! ! R5 R(3,8) 1.3949 estimate D2E/DX2 ! ! R6 R(4,5) 1.3675 estimate D2E/DX2 ! ! R7 R(4,16) 1.0817 estimate D2E/DX2 ! ! R8 R(5,6) 1.3949 estimate D2E/DX2 ! ! R9 R(5,13) 1.3723 estimate D2E/DX2 ! ! R10 R(6,7) 1.3769 estimate D2E/DX2 ! ! R11 R(6,11) 1.3632 estimate D2E/DX2 ! ! R12 R(7,8) 1.3988 estimate D2E/DX2 ! ! R13 R(7,10) 1.0816 estimate D2E/DX2 ! ! R14 R(8,9) 1.0841 estimate D2E/DX2 ! ! R15 R(11,12) 1.4381 estimate D2E/DX2 ! ! R16 R(12,13) 1.43 estimate D2E/DX2 ! ! R17 R(12,14) 1.0941 estimate D2E/DX2 ! ! R18 R(12,15) 1.0899 estimate D2E/DX2 ! ! A1 A(1,2,3) 125.0452 estimate D2E/DX2 ! ! A2 A(1,2,17) 120.4491 estimate D2E/DX2 ! ! A3 A(3,2,17) 114.5057 estimate D2E/DX2 ! ! A4 A(2,3,4) 119.9334 estimate D2E/DX2 ! ! A5 A(2,3,8) 119.0642 estimate D2E/DX2 ! ! A6 A(4,3,8) 121.0024 estimate D2E/DX2 ! ! A7 A(3,4,5) 116.6519 estimate D2E/DX2 ! ! A8 A(3,4,16) 120.3139 estimate D2E/DX2 ! ! A9 A(5,4,16) 123.034 estimate D2E/DX2 ! ! A10 A(4,5,6) 122.0857 estimate D2E/DX2 ! ! A11 A(4,5,13) 128.5102 estimate D2E/DX2 ! ! A12 A(6,5,13) 109.3919 estimate D2E/DX2 ! ! A13 A(5,6,7) 122.2304 estimate D2E/DX2 ! ! A14 A(5,6,11) 109.826 estimate D2E/DX2 ! ! A15 A(7,6,11) 127.9357 estimate D2E/DX2 ! ! A16 A(6,7,8) 116.4032 estimate D2E/DX2 ! ! A17 A(6,7,10) 121.4532 estimate D2E/DX2 ! ! A18 A(8,7,10) 122.1437 estimate D2E/DX2 ! ! A19 A(3,8,7) 121.626 estimate D2E/DX2 ! ! A20 A(3,8,9) 119.0198 estimate D2E/DX2 ! ! A21 A(7,8,9) 119.3541 estimate D2E/DX2 ! ! A22 A(6,11,12) 106.1427 estimate D2E/DX2 ! ! A23 A(11,12,13) 107.4956 estimate D2E/DX2 ! ! A24 A(11,12,14) 109.096 estimate D2E/DX2 ! ! A25 A(11,12,15) 109.2144 estimate D2E/DX2 ! ! A26 A(13,12,14) 109.6973 estimate D2E/DX2 ! ! A27 A(13,12,15) 109.5883 estimate D2E/DX2 ! ! A28 A(14,12,15) 111.6535 estimate D2E/DX2 ! ! A29 A(5,13,12) 106.2006 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 Scan ! ! D2 D(1,2,3,8) 179.9545 estimate D2E/DX2 ! ! D3 D(17,2,3,4) -179.981 estimate D2E/DX2 ! ! D4 D(17,2,3,8) -0.0265 estimate D2E/DX2 ! ! D5 D(2,3,4,5) -179.8705 estimate D2E/DX2 ! ! D6 D(2,3,4,16) 0.2647 estimate D2E/DX2 ! ! D7 D(8,3,4,5) 0.1759 estimate D2E/DX2 ! ! D8 D(8,3,4,16) -179.6888 estimate D2E/DX2 ! ! D9 D(2,3,8,7) 179.9714 estimate D2E/DX2 ! ! D10 D(2,3,8,9) 0.0777 estimate D2E/DX2 ! ! D11 D(4,3,8,7) -0.0747 estimate D2E/DX2 ! ! D12 D(4,3,8,9) -179.9684 estimate D2E/DX2 ! ! D13 D(3,4,5,6) -0.111 estimate D2E/DX2 ! ! D14 D(3,4,5,13) -178.7001 estimate D2E/DX2 ! ! D15 D(16,4,5,6) 179.7498 estimate D2E/DX2 ! ! D16 D(16,4,5,13) 1.1606 estimate D2E/DX2 ! ! D17 D(4,5,6,7) -0.0611 estimate D2E/DX2 ! ! D18 D(4,5,6,11) -179.1159 estimate D2E/DX2 ! ! D19 D(13,5,6,7) 178.7685 estimate D2E/DX2 ! ! D20 D(13,5,6,11) -0.2863 estimate D2E/DX2 ! ! D21 D(4,5,13,12) -175.1013 estimate D2E/DX2 ! ! D22 D(6,5,13,12) 6.166 estimate D2E/DX2 ! ! D23 D(5,6,7,8) 0.1632 estimate D2E/DX2 ! ! D24 D(5,6,7,10) -179.8043 estimate D2E/DX2 ! ! D25 D(11,6,7,8) 179.0358 estimate D2E/DX2 ! ! D26 D(11,6,7,10) -0.9317 estimate D2E/DX2 ! ! D27 D(5,6,11,12) -5.6864 estimate D2E/DX2 ! ! D28 D(7,6,11,12) 175.3273 estimate D2E/DX2 ! ! D29 D(6,7,8,3) -0.0953 estimate D2E/DX2 ! ! D30 D(6,7,8,9) 179.7981 estimate D2E/DX2 ! ! D31 D(10,7,8,3) 179.872 estimate D2E/DX2 ! ! D32 D(10,7,8,9) -0.2346 estimate D2E/DX2 ! ! D33 D(6,11,12,13) 9.3863 estimate D2E/DX2 ! ! D34 D(6,11,12,14) -109.5022 estimate D2E/DX2 ! ! D35 D(6,11,12,15) 128.2099 estimate D2E/DX2 ! ! D36 D(11,12,13,5) -9.5487 estimate D2E/DX2 ! ! D37 D(14,12,13,5) 108.9531 estimate D2E/DX2 ! ! D38 D(15,12,13,5) -128.1318 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 41 Number of steps in this run= 95 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.211776 3 6 0 1.205348 0.000000 2.057187 4 6 0 2.484583 0.000000 1.460088 5 6 0 3.557404 -0.002762 2.308160 6 6 0 3.405769 -0.003168 3.694779 7 6 0 2.168151 0.000424 4.298132 8 6 0 1.059999 0.000969 3.444521 9 1 0 0.062391 0.000416 3.868778 10 1 0 2.065178 0.003213 5.374801 11 8 0 4.630166 0.013662 4.293774 12 6 0 5.595108 -0.111723 3.234822 13 8 0 4.893457 0.020961 1.995929 14 1 0 6.061322 -1.099900 3.290569 15 1 0 6.331982 0.686238 3.324688 16 1 0 2.584364 0.004315 0.383012 17 1 0 -0.956865 0.000335 1.774269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211776 0.000000 3 C 2.384300 1.472272 0.000000 4 C 2.881842 2.496961 1.411726 0.000000 5 C 4.240605 3.722524 2.365409 1.367544 0.000000 6 C 5.025004 4.214805 2.742912 2.417114 1.394886 7 C 4.814023 3.771800 2.439021 2.855630 2.426937 8 C 3.603932 2.471589 1.394928 2.442830 2.743787 9 H 3.869281 2.657735 2.142011 3.415963 3.827617 10 H 5.757904 4.647122 3.427226 3.937117 3.410434 11 O 6.314675 5.562134 4.090463 3.554362 2.256934 12 C 6.463883 5.950666 4.546350 3.582949 2.241164 13 O 5.284893 4.955931 3.688677 2.467840 1.372257 14 H 6.984071 6.501599 5.129473 4.165754 2.904901 15 H 7.184600 6.710389 5.325398 4.330143 3.034195 16 H 2.612595 2.714002 2.169001 1.081697 2.157093 17 H 2.015843 1.109950 2.180644 3.455760 4.545731 6 7 8 9 10 6 C 0.000000 7 C 1.376860 0.000000 8 C 2.359086 1.398804 0.000000 9 H 3.347904 2.149086 1.084073 0.000000 10 H 2.149348 1.081586 2.176320 2.505846 0.000000 11 O 1.363168 2.462054 3.669808 4.587523 2.783504 12 C 2.239766 3.589880 4.541353 5.570047 4.129543 13 O 2.258294 3.567611 4.098076 5.181426 4.406388 14 H 2.901409 4.169254 5.123364 6.126352 4.640049 15 H 3.029022 4.330753 5.317684 6.330415 4.782793 16 H 3.412121 3.937183 3.420021 4.302433 5.018716 17 H 4.766650 4.016915 2.618680 2.329346 4.700700 11 12 13 14 15 11 O 0.000000 12 C 1.438128 0.000000 13 O 2.312892 1.429957 0.000000 14 H 2.072353 1.094055 2.072760 0.000000 15 H 2.070668 1.089863 2.068224 1.806851 0.000000 16 H 4.413554 4.148598 2.816681 4.665021 4.812809 17 H 6.128866 6.713727 5.854556 7.263927 7.483419 16 17 16 H 0.000000 17 H 3.804723 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8832293 0.7501366 0.5978191 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7676003795 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.43D-07 NBFU= 332 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.268014132 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19480 -19.18914 -19.11898 -10.31120 -10.26213 Alpha occ. eigenvalues -- -10.25956 -10.25565 -10.20194 -10.20054 -10.19743 Alpha occ. eigenvalues -- -10.19623 -1.15391 -1.06290 -1.04866 -0.88903 Alpha occ. eigenvalues -- -0.79573 -0.78137 -0.71385 -0.66205 -0.64976 Alpha occ. eigenvalues -- -0.60078 -0.55162 -0.54656 -0.54175 -0.51147 Alpha occ. eigenvalues -- -0.46856 -0.46459 -0.45779 -0.42802 -0.42754 Alpha occ. eigenvalues -- -0.41519 -0.40949 -0.40004 -0.39387 -0.37615 Alpha occ. eigenvalues -- -0.33624 -0.27320 -0.26452 -0.23738 Alpha virt. eigenvalues -- -0.07146 -0.02840 -0.00223 0.00631 0.01804 Alpha virt. eigenvalues -- 0.02018 0.02374 0.03266 0.03333 0.04485 Alpha virt. eigenvalues -- 0.05807 0.06114 0.06333 0.07952 0.08225 Alpha virt. eigenvalues -- 0.09921 0.10128 0.10892 0.11237 0.11787 Alpha virt. eigenvalues -- 0.12157 0.13585 0.13677 0.13947 0.14846 Alpha virt. eigenvalues -- 0.15099 0.15652 0.15790 0.17039 0.17945 Alpha virt. eigenvalues -- 0.18009 0.18573 0.19463 0.19690 0.20044 Alpha virt. eigenvalues -- 0.20795 0.21180 0.22003 0.22892 0.23400 Alpha virt. eigenvalues -- 0.24006 0.24336 0.26042 0.26409 0.27236 Alpha virt. eigenvalues -- 0.27493 0.27846 0.28057 0.28799 0.29775 Alpha virt. eigenvalues -- 0.30648 0.31150 0.31229 0.32454 0.33689 Alpha virt. eigenvalues -- 0.34395 0.34863 0.35752 0.38320 0.39961 Alpha virt. eigenvalues -- 0.40936 0.42945 0.43298 0.45415 0.45697 Alpha virt. eigenvalues -- 0.47871 0.48099 0.49001 0.49845 0.51229 Alpha virt. eigenvalues -- 0.52596 0.53858 0.53937 0.56931 0.57527 Alpha virt. eigenvalues -- 0.58482 0.58911 0.60146 0.61308 0.61964 Alpha virt. eigenvalues -- 0.62327 0.62897 0.65080 0.66005 0.67081 Alpha virt. eigenvalues -- 0.67641 0.68479 0.69130 0.69752 0.71340 Alpha virt. eigenvalues -- 0.73208 0.74813 0.75557 0.76713 0.77288 Alpha virt. eigenvalues -- 0.78382 0.79166 0.79759 0.81492 0.82446 Alpha virt. eigenvalues -- 0.83780 0.86498 0.87204 0.87563 0.90035 Alpha virt. eigenvalues -- 0.91032 0.92509 0.93874 0.95341 0.96773 Alpha virt. eigenvalues -- 0.98401 1.00304 1.03865 1.04704 1.05291 Alpha virt. eigenvalues -- 1.07738 1.09457 1.09685 1.11702 1.13986 Alpha virt. eigenvalues -- 1.14385 1.14996 1.16742 1.18285 1.18642 Alpha virt. eigenvalues -- 1.19511 1.20285 1.22055 1.22225 1.24900 Alpha virt. eigenvalues -- 1.25994 1.29608 1.31074 1.31908 1.33387 Alpha virt. eigenvalues -- 1.34262 1.35840 1.39258 1.42278 1.44979 Alpha virt. eigenvalues -- 1.46395 1.47627 1.48648 1.53602 1.55784 Alpha virt. eigenvalues -- 1.56257 1.57214 1.60679 1.61305 1.63483 Alpha virt. eigenvalues -- 1.69871 1.70437 1.72424 1.73466 1.74875 Alpha virt. eigenvalues -- 1.75600 1.79576 1.79970 1.82927 1.85452 Alpha virt. eigenvalues -- 1.87820 1.93571 1.95922 1.96193 2.00195 Alpha virt. eigenvalues -- 2.01900 2.07440 2.08542 2.14350 2.16766 Alpha virt. eigenvalues -- 2.18202 2.19398 2.22246 2.22762 2.33929 Alpha virt. eigenvalues -- 2.35616 2.40412 2.40978 2.46106 2.51164 Alpha virt. eigenvalues -- 2.51897 2.55188 2.57784 2.59489 2.61600 Alpha virt. eigenvalues -- 2.62668 2.65912 2.67953 2.70984 2.72212 Alpha virt. eigenvalues -- 2.73112 2.74153 2.84446 2.84802 2.87329 Alpha virt. eigenvalues -- 2.88730 2.90597 2.91352 2.94134 3.04413 Alpha virt. eigenvalues -- 3.06618 3.09369 3.10004 3.13180 3.14465 Alpha virt. eigenvalues -- 3.17386 3.21850 3.23199 3.24283 3.27237 Alpha virt. eigenvalues -- 3.29154 3.30489 3.32707 3.33319 3.34279 Alpha virt. eigenvalues -- 3.35618 3.35894 3.38814 3.39510 3.40529 Alpha virt. eigenvalues -- 3.43136 3.46395 3.47088 3.48523 3.54655 Alpha virt. eigenvalues -- 3.56179 3.56637 3.57447 3.58188 3.58850 Alpha virt. eigenvalues -- 3.61547 3.64426 3.65288 3.67111 3.67577 Alpha virt. eigenvalues -- 3.70791 3.76393 3.77322 3.78567 3.83975 Alpha virt. eigenvalues -- 3.86196 3.91664 3.92619 3.96911 4.00353 Alpha virt. eigenvalues -- 4.02274 4.04182 4.06944 4.10931 4.15124 Alpha virt. eigenvalues -- 4.16686 4.18314 4.41450 4.48615 4.65343 Alpha virt. eigenvalues -- 4.75961 4.86224 5.00063 5.03594 5.04595 Alpha virt. eigenvalues -- 5.23858 5.27162 5.39814 5.55293 5.69253 Alpha virt. eigenvalues -- 5.93696 6.04797 6.79496 6.86742 6.92456 Alpha virt. eigenvalues -- 6.95325 6.98169 7.01548 7.06910 7.08252 Alpha virt. eigenvalues -- 7.10518 7.22018 7.25010 7.28435 7.33999 Alpha virt. eigenvalues -- 7.42455 7.51609 23.69115 23.93884 23.98056 Alpha virt. eigenvalues -- 24.05673 24.08498 24.13377 24.16676 24.22469 Alpha virt. eigenvalues -- 49.99621 50.00639 50.04105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.157249 0.434023 -0.078832 -0.075465 -0.008415 0.007167 2 C 0.434023 5.476388 -0.207808 0.151886 -0.056098 -0.118135 3 C -0.078832 -0.207808 7.279879 1.143014 -0.664935 -1.688347 4 C -0.075465 0.151886 1.143014 6.070147 0.319347 -0.925079 5 C -0.008415 -0.056098 -0.664935 0.319347 7.414711 0.056821 6 C 0.007167 -0.118135 -1.688347 -0.925079 0.056821 8.596895 7 C -0.002669 0.278161 1.384921 0.708606 -2.280595 -2.046106 8 C 0.043872 -0.473695 -1.275608 -1.171180 0.529644 1.140863 9 H 0.000401 -0.006933 -0.084585 -0.001850 -0.001138 0.028071 10 H -0.000004 0.004572 0.009080 -0.003116 -0.016914 -0.032383 11 O -0.000074 -0.007937 -0.055062 -0.014014 0.296482 0.372508 12 C 0.000052 -0.008254 -0.048862 -0.035258 0.015785 -0.086453 13 O 0.000389 0.002941 -0.044689 -0.249687 0.157984 0.085828 14 H 0.000002 0.000711 0.006522 0.006931 -0.014298 0.010818 15 H 0.000001 -0.000662 -0.005153 -0.000820 0.023234 -0.011184 16 H 0.004310 -0.028226 0.011176 0.380740 -0.028624 -0.015647 17 H -0.068013 0.398077 -0.248715 -0.068557 -0.001036 0.021578 7 8 9 10 11 12 1 O -0.002669 0.043872 0.000401 -0.000004 -0.000074 0.000052 2 C 0.278161 -0.473695 -0.006933 0.004572 -0.007937 -0.008254 3 C 1.384921 -1.275608 -0.084585 0.009080 -0.055062 -0.048862 4 C 0.708606 -1.171180 -0.001850 -0.003116 -0.014014 -0.035258 5 C -2.280595 0.529644 -0.001138 -0.016914 0.296482 0.015785 6 C -2.046106 1.140863 0.028071 -0.032383 0.372508 -0.086453 7 C 10.637197 -1.727052 -0.030039 0.426717 -0.780967 -0.260575 8 C -1.727052 8.693409 0.425391 -0.043660 0.054725 0.119919 9 H -0.030039 0.425391 0.572309 -0.005078 -0.000454 0.000360 10 H 0.426717 -0.043660 -0.005078 0.558175 -0.000952 0.000311 11 O -0.780967 0.054725 -0.000454 -0.000952 8.446742 0.277455 12 C -0.260575 0.119919 0.000360 0.000311 0.277455 4.752680 13 O -0.006842 0.002191 0.000221 0.000041 -0.016124 0.222165 14 H 0.035269 -0.006062 -0.000000 -0.000009 -0.061145 0.404924 15 H -0.025782 0.005061 -0.000001 0.000004 -0.044355 0.444979 16 H -0.022006 0.047503 -0.000324 0.000089 0.000265 0.004158 17 H 0.033324 0.191356 0.008863 0.000064 -0.000022 0.000185 13 14 15 16 17 1 O 0.000389 0.000002 0.000001 0.004310 -0.068013 2 C 0.002941 0.000711 -0.000662 -0.028226 0.398077 3 C -0.044689 0.006522 -0.005153 0.011176 -0.248715 4 C -0.249687 0.006931 -0.000820 0.380740 -0.068557 5 C 0.157984 -0.014298 0.023234 -0.028624 -0.001036 6 C 0.085828 0.010818 -0.011184 -0.015647 0.021578 7 C -0.006842 0.035269 -0.025782 -0.022006 0.033324 8 C 0.002191 -0.006062 0.005061 0.047503 0.191356 9 H 0.000221 -0.000000 -0.000001 -0.000324 0.008863 10 H 0.000041 -0.000009 0.000004 0.000089 0.000064 11 O -0.016124 -0.061145 -0.044355 0.000265 -0.000022 12 C 0.222165 0.404924 0.444979 0.004158 0.000185 13 O 8.419714 -0.058351 -0.049314 -0.003003 0.000028 14 H -0.058351 0.610643 -0.065215 0.000007 0.000000 15 H -0.049314 -0.065215 0.596003 -0.000013 0.000000 16 H -0.003003 0.000007 -0.000013 0.515827 0.000273 17 H 0.000028 0.000000 0.000000 0.000273 0.654222 Mulliken charges: 1 1 O -0.413994 2 C 0.160989 3 C 0.568004 4 C -0.235643 5 C 0.258045 6 C 0.602786 7 C -0.321562 8 C -0.556677 9 H 0.094787 10 H 0.103061 11 O -0.467070 12 C 0.196429 13 O -0.463492 14 H 0.129253 15 H 0.133217 16 H 0.133497 17 H 0.078372 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.413994 2 C 0.239360 3 C 0.568004 4 C -0.102147 5 C 0.258045 6 C 0.602786 7 C -0.218500 8 C -0.461890 11 O -0.467070 12 C 0.458899 13 O -0.463492 Electronic spatial extent (au): = 5553.9876 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3386 Y= -0.2188 Z= 3.5600 Tot= 4.2651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3005 YY= -63.6281 ZZ= -53.4769 XY= -1.2316 XZ= 7.3622 YZ= -0.6952 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5013 YY= -9.8262 ZZ= 0.3249 XY= -1.2316 XZ= 7.3622 YZ= -0.6952 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -361.3133 YYY= 1.7336 ZZZ= -451.9261 XYY= -162.4440 XXY= -5.6578 XXZ= -96.5388 XZZ= -147.3834 YZZ= -1.4393 YYZ= -164.3049 XYZ= -3.8432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3108.4392 YYYY= -73.9899 ZZZZ= -3090.6732 XXXY= -18.1315 XXXZ= -1020.0338 YYYX= 9.6754 YYYZ= 5.7323 ZZZX= -1503.7725 ZZZY= 0.4660 XXYY= -661.7132 XXZZ= -1060.3929 YYZZ= -563.8904 XXYZ= -17.1302 YYXZ= -490.8458 ZZXY= -7.9735 N-N= 5.737676003795D+02 E-N=-2.396261345517D+03 KE= 5.322713412065D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000003588 -0.000024436 -0.000001942 2 6 -0.000010963 0.000017507 0.000001588 3 6 0.000036914 -0.000011395 -0.000035174 4 6 -0.000056739 0.000012087 0.000009896 5 6 0.000052475 0.000007214 0.000037888 6 6 -0.000050797 0.000007592 -0.000055104 7 6 -0.000026315 0.000004888 -0.000009388 8 6 0.000004377 -0.000024974 0.000043823 9 1 -0.000000082 -0.000005564 -0.000005469 10 1 0.000006249 0.000002382 0.000001129 11 8 0.000066694 -0.000007815 -0.000019854 12 6 0.000022720 -0.000000311 0.000121346 13 8 -0.000032048 -0.000003502 -0.000065263 14 1 -0.000013586 0.000002453 -0.000012681 15 1 -0.000007121 -0.000000160 -0.000009234 16 1 0.000003887 0.000005000 -0.000000424 17 1 0.000000745 0.000019034 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121346 RMS 0.000030345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064161 RMS 0.000013607 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 1 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01133 0.01434 0.01698 0.02048 0.02119 Eigenvalues --- 0.02132 0.02205 0.02239 0.02250 0.02291 Eigenvalues --- 0.02359 0.07545 0.10002 0.11681 0.11938 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22452 0.23505 0.23771 0.24606 0.24935 Eigenvalues --- 0.25000 0.32605 0.34348 0.34828 0.35470 Eigenvalues --- 0.35507 0.35790 0.35803 0.36762 0.39311 Eigenvalues --- 0.41385 0.42167 0.45011 0.45995 0.48084 Eigenvalues --- 0.48587 0.50490 0.51304 0.991221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13676441D-07 EMin= 1.13273624D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029429 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28992 0.00000 0.00000 0.00000 0.00000 2.28993 R2 2.78219 0.00001 0.00000 0.00002 0.00002 2.78221 R3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 R4 2.66778 -0.00003 0.00000 -0.00006 -0.00006 2.66772 R5 2.63603 0.00002 0.00000 0.00005 0.00005 2.63608 R6 2.58428 0.00003 0.00000 0.00005 0.00005 2.58434 R7 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R8 2.63595 -0.00003 0.00000 -0.00006 -0.00006 2.63589 R9 2.59319 -0.00000 0.00000 -0.00001 -0.00001 2.59318 R10 2.60189 0.00001 0.00000 0.00002 0.00002 2.60191 R11 2.57601 0.00005 0.00000 0.00009 0.00009 2.57610 R12 2.64336 -0.00002 0.00000 -0.00004 -0.00004 2.64331 R13 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 R14 2.04860 -0.00000 0.00000 -0.00001 -0.00001 2.04860 R15 2.71767 -0.00005 0.00000 -0.00011 -0.00011 2.71756 R16 2.70223 0.00006 0.00000 0.00016 0.00016 2.70239 R17 2.06747 -0.00001 0.00000 -0.00002 -0.00002 2.06744 R18 2.05954 -0.00001 0.00000 -0.00002 -0.00002 2.05953 A1 2.18245 -0.00001 0.00000 -0.00002 -0.00002 2.18243 A2 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A3 1.99850 0.00000 0.00000 0.00001 0.00001 1.99851 A4 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A5 2.07806 -0.00000 0.00000 -0.00001 -0.00001 2.07805 A6 2.11189 0.00000 0.00000 0.00001 0.00001 2.11190 A7 2.03596 0.00001 0.00000 0.00004 0.00004 2.03600 A8 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09988 A9 2.14735 -0.00001 0.00000 -0.00004 -0.00004 2.14730 A10 2.13080 -0.00002 0.00000 -0.00007 -0.00007 2.13072 A11 2.24293 0.00001 0.00000 0.00003 0.00003 2.24295 A12 1.90925 0.00001 0.00000 0.00005 0.00005 1.90930 A13 2.13332 0.00001 0.00000 0.00005 0.00005 2.13338 A14 1.91683 -0.00000 0.00000 -0.00003 -0.00003 1.91680 A15 2.23290 -0.00001 0.00000 -0.00002 -0.00002 2.23288 A16 2.03162 0.00000 0.00000 0.00001 0.00001 2.03163 A17 2.11976 -0.00001 0.00000 -0.00005 -0.00005 2.11971 A18 2.13181 0.00001 0.00000 0.00004 0.00004 2.13185 A19 2.12277 -0.00001 0.00000 -0.00004 -0.00004 2.12273 A20 2.07729 -0.00000 0.00000 -0.00001 -0.00001 2.07728 A21 2.08312 0.00001 0.00000 0.00005 0.00005 2.08317 A22 1.85254 0.00001 0.00000 0.00003 0.00003 1.85257 A23 1.87615 -0.00000 0.00000 -0.00001 -0.00001 1.87614 A24 1.90409 0.00001 0.00000 0.00003 0.00003 1.90411 A25 1.90615 0.00001 0.00000 0.00008 0.00008 1.90623 A26 1.91458 -0.00001 0.00000 -0.00013 -0.00013 1.91444 A27 1.91268 -0.00001 0.00000 -0.00005 -0.00005 1.91262 A28 1.94872 0.00001 0.00000 0.00009 0.00009 1.94881 A29 1.85355 -0.00001 0.00000 -0.00004 -0.00004 1.85351 D1 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 D2 3.14080 0.00002 0.00000 0.00027 0.00027 3.14107 D3 -3.14126 0.00002 0.00000 0.00147 0.00147 -3.13979 D4 -0.00046 0.00002 0.00000 0.00174 0.00174 0.00128 D5 -3.13933 -0.00000 0.00000 0.00011 0.00011 -3.13922 D6 0.00462 -0.00000 0.00000 0.00015 0.00015 0.00477 D7 0.00307 0.00000 0.00000 -0.00016 -0.00016 0.00291 D8 -3.13616 0.00000 0.00000 -0.00012 -0.00012 -3.13628 D9 3.14109 0.00001 0.00000 0.00008 0.00008 3.14117 D10 0.00136 0.00000 0.00000 -0.00003 -0.00003 0.00132 D11 -0.00130 0.00000 0.00000 0.00035 0.00035 -0.00095 D12 -3.14104 0.00000 0.00000 0.00024 0.00024 -3.14080 D13 -0.00194 -0.00000 0.00000 -0.00005 -0.00005 -0.00199 D14 -3.11890 -0.00000 0.00000 -0.00016 -0.00016 -3.11906 D15 3.13723 -0.00000 0.00000 -0.00010 -0.00010 3.13713 D16 0.02026 -0.00001 0.00000 -0.00020 -0.00020 0.02006 D17 -0.00107 0.00000 0.00000 0.00010 0.00010 -0.00097 D18 -3.12616 -0.00000 0.00000 -0.00005 -0.00005 -3.12622 D19 3.12010 0.00000 0.00000 0.00018 0.00018 3.12028 D20 -0.00500 -0.00000 0.00000 0.00003 0.00003 -0.00497 D21 -3.05609 -0.00000 0.00000 0.00007 0.00007 -3.05602 D22 0.10762 -0.00000 0.00000 -0.00002 -0.00002 0.10760 D23 0.00285 0.00000 0.00000 0.00008 0.00008 0.00293 D24 -3.13818 -0.00000 0.00000 -0.00007 -0.00007 -3.13825 D25 3.12476 0.00001 0.00000 0.00026 0.00026 3.12502 D26 -0.01626 0.00000 0.00000 0.00011 0.00011 -0.01615 D27 -0.09925 -0.00000 0.00000 -0.00004 -0.00004 -0.09929 D28 3.06004 -0.00000 0.00000 -0.00020 -0.00020 3.05984 D29 -0.00166 -0.00000 0.00000 -0.00030 -0.00030 -0.00196 D30 3.13807 -0.00000 0.00000 -0.00019 -0.00019 3.13788 D31 3.13936 -0.00000 0.00000 -0.00015 -0.00015 3.13921 D32 -0.00409 -0.00000 0.00000 -0.00004 -0.00004 -0.00413 D33 0.16382 -0.00000 0.00000 0.00002 0.00002 0.16384 D34 -1.91117 0.00001 0.00000 0.00018 0.00018 -1.91100 D35 2.23769 -0.00001 0.00000 -0.00000 -0.00000 2.23768 D36 -0.16666 0.00000 0.00000 -0.00000 -0.00000 -0.16666 D37 1.90159 -0.00000 0.00000 -0.00005 -0.00005 1.90154 D38 -2.23632 -0.00000 0.00000 -0.00006 -0.00006 -2.23638 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002157 0.001800 NO RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-5.683748D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000029 -0.000423 -0.000005 2 6 0 -0.000004 -0.000296 1.211772 3 6 0 1.205349 -0.000070 2.057192 4 6 0 2.484556 0.000015 1.460107 5 6 0 3.557433 -0.002673 2.308151 6 6 0 3.405756 -0.003022 3.694735 7 6 0 2.168140 0.000444 4.298116 8 6 0 1.059980 0.000699 3.444551 9 1 0 0.062367 -0.000143 3.868785 10 1 0 2.065238 0.003215 5.374793 11 8 0 4.630192 0.013806 4.293758 12 6 0 5.595130 -0.111688 3.234895 13 8 0 4.893477 0.020969 1.995902 14 1 0 6.061190 -1.099925 3.290599 15 1 0 6.332062 0.686221 3.324658 16 1 0 2.584340 0.004371 0.383029 17 1 0 -0.956877 0.001477 1.774247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211777 0.000000 3 C 2.384294 1.472281 0.000000 4 C 2.881805 2.496940 1.411695 0.000000 5 C 4.240602 3.722554 2.365435 1.367571 0.000000 6 C 5.024946 4.214773 2.742872 2.417060 1.394854 7 C 4.813995 3.771786 2.438997 2.855594 2.426953 8 C 3.603951 2.471613 1.394954 2.442834 2.743845 9 H 3.869292 2.657745 2.142026 3.415952 3.827671 10 H 5.757912 4.647147 3.427228 3.937081 3.410421 11 O 6.314666 5.562153 4.090472 3.554367 2.256926 12 C 6.463908 5.950711 4.546385 3.583018 2.241193 13 O 5.284878 4.955953 3.688698 2.467877 1.372252 14 H 6.983885 6.501445 5.129344 4.165679 2.904818 15 H 7.184671 6.710488 5.325471 4.330211 3.034209 16 H 2.612546 2.713977 2.168976 1.081698 2.157094 17 H 2.015848 1.109949 2.180661 3.455741 4.545774 6 7 8 9 10 6 C 0.000000 7 C 1.376871 0.000000 8 C 2.359082 1.398782 0.000000 9 H 3.347918 2.149094 1.084070 0.000000 10 H 2.149331 1.081587 2.176323 2.505905 0.000000 11 O 1.363215 2.462092 3.669841 4.587572 2.783476 12 C 2.239781 3.589884 4.541384 5.570074 4.129468 13 O 2.258301 3.567643 4.098133 5.181483 4.406377 14 H 2.901353 4.169141 5.123200 6.126149 4.639873 15 H 3.029071 4.330837 5.317815 6.330580 4.782817 16 H 3.412063 3.937149 3.420029 4.302424 5.018682 17 H 4.766641 4.016920 2.618708 2.329367 4.700756 11 12 13 14 15 11 O 0.000000 12 C 1.438070 0.000000 13 O 2.312902 1.430042 0.000000 14 H 2.072313 1.094042 2.072728 0.000000 15 H 2.070666 1.089855 2.068255 1.806889 0.000000 16 H 4.413547 4.148670 2.816691 4.664968 4.812849 17 H 6.128901 6.713799 5.854584 7.263999 7.483400 16 17 16 H 0.000000 17 H 3.804696 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8832144 0.7501340 0.5978174 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7662468637 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.43D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000013 -0.000521 -0.000006 Rot= 1.000000 0.000022 0.000000 -0.000022 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(RB3LYP) = -534.268014135 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000085 -0.000075181 0.000000378 2 6 -0.000003074 0.000180273 -0.000001617 3 6 0.000018421 -0.000081343 -0.000015298 4 6 -0.000027808 0.000017530 0.000002205 5 6 0.000036772 0.000004016 0.000019557 6 6 -0.000027691 -0.000002221 -0.000029059 7 6 -0.000010228 -0.000007445 -0.000001451 8 6 0.000003642 0.000004704 0.000018611 9 1 -0.000000199 -0.000000751 -0.000002396 10 1 0.000003120 0.000000155 0.000000770 11 8 0.000038909 0.000003379 -0.000010041 12 6 -0.000001456 -0.000005255 0.000072726 13 8 -0.000027658 0.000004804 -0.000042300 14 1 -0.000001776 0.000000452 -0.000006051 15 1 -0.000003256 0.000000204 -0.000004393 16 1 0.000001808 0.000001578 -0.000000691 17 1 0.000000556 -0.000044901 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180273 RMS 0.000034861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074475 RMS 0.000014708 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 1 out of 41 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 1 2 DE= -2.90D-09 DEPred=-5.68D-08 R= 5.10D-02 Trust test= 5.10D-02 RLast= 2.47D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.01325 0.01441 0.02012 0.02106 0.02119 Eigenvalues --- 0.02189 0.02230 0.02249 0.02280 0.02294 Eigenvalues --- 0.04241 0.07535 0.09802 0.11240 0.11935 Eigenvalues --- 0.15813 0.16000 0.16000 0.16000 0.21869 Eigenvalues --- 0.22201 0.23241 0.23788 0.23833 0.24930 Eigenvalues --- 0.25000 0.32599 0.33328 0.34534 0.34937 Eigenvalues --- 0.35501 0.35563 0.35792 0.35804 0.36799 Eigenvalues --- 0.41265 0.42136 0.44343 0.45847 0.47288 Eigenvalues --- 0.48599 0.50033 0.50895 0.991221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.23199963D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66649 0.33351 Iteration 1 RMS(Cart)= 0.00024331 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28993 -0.00000 -0.00000 0.00000 0.00000 2.28993 R2 2.78221 0.00000 -0.00001 0.00002 0.00002 2.78222 R3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 R4 2.66772 -0.00001 0.00002 -0.00007 -0.00005 2.66766 R5 2.63608 0.00001 -0.00002 0.00006 0.00004 2.63613 R6 2.58434 0.00001 -0.00002 0.00006 0.00005 2.58438 R7 2.04411 0.00000 -0.00000 0.00000 0.00000 2.04412 R8 2.63589 -0.00001 0.00002 -0.00007 -0.00005 2.63584 R9 2.59318 -0.00001 0.00000 -0.00002 -0.00002 2.59316 R10 2.60191 0.00000 -0.00001 0.00002 0.00002 2.60192 R11 2.57610 0.00002 -0.00003 0.00011 0.00008 2.57618 R12 2.64331 -0.00001 0.00001 -0.00005 -0.00004 2.64328 R13 2.04390 0.00000 -0.00000 0.00000 0.00000 2.04390 R14 2.04860 -0.00000 0.00000 -0.00001 -0.00000 2.04859 R15 2.71756 -0.00003 0.00004 -0.00014 -0.00011 2.71745 R16 2.70239 0.00004 -0.00005 0.00021 0.00015 2.70254 R17 2.06744 -0.00000 0.00001 -0.00003 -0.00002 2.06742 R18 2.05953 -0.00000 0.00001 -0.00002 -0.00001 2.05951 A1 2.18243 0.00000 0.00001 -0.00002 -0.00001 2.18241 A2 2.10224 -0.00000 -0.00000 0.00001 0.00001 2.10225 A3 1.99851 0.00000 -0.00000 0.00002 0.00001 1.99853 A4 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A5 2.07805 -0.00000 0.00000 -0.00001 -0.00001 2.07804 A6 2.11190 0.00000 -0.00000 0.00002 0.00001 2.11191 A7 2.03600 0.00000 -0.00001 0.00005 0.00003 2.03603 A8 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A9 2.14730 -0.00000 0.00001 -0.00005 -0.00004 2.14727 A10 2.13072 -0.00001 0.00002 -0.00009 -0.00006 2.13066 A11 2.24295 0.00000 -0.00001 0.00003 0.00002 2.24297 A12 1.90930 0.00001 -0.00002 0.00006 0.00004 1.90934 A13 2.13338 0.00001 -0.00002 0.00007 0.00005 2.13342 A14 1.91680 -0.00000 0.00001 -0.00003 -0.00002 1.91678 A15 2.23288 -0.00001 0.00001 -0.00004 -0.00003 2.23285 A16 2.03163 -0.00000 -0.00000 0.00001 0.00000 2.03163 A17 2.11971 -0.00000 0.00002 -0.00005 -0.00004 2.11967 A18 2.13185 0.00000 -0.00001 0.00005 0.00004 2.13188 A19 2.12273 -0.00000 0.00001 -0.00004 -0.00003 2.12270 A20 2.07728 -0.00000 0.00000 -0.00001 -0.00001 2.07727 A21 2.08317 0.00000 -0.00002 0.00006 0.00004 2.08321 A22 1.85257 -0.00000 -0.00001 0.00003 0.00002 1.85259 A23 1.87614 0.00000 0.00000 -0.00001 -0.00000 1.87614 A24 1.90411 0.00000 -0.00001 0.00005 0.00004 1.90415 A25 1.90623 0.00000 -0.00003 0.00008 0.00006 1.90629 A26 1.91444 -0.00001 0.00004 -0.00015 -0.00011 1.91434 A27 1.91262 -0.00001 0.00002 -0.00007 -0.00006 1.91257 A28 1.94881 0.00000 -0.00003 0.00010 0.00007 1.94888 A29 1.85351 -0.00001 0.00001 -0.00006 -0.00005 1.85346 D1 -0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 D2 3.14107 0.00007 -0.00009 0.00062 0.00053 -3.14159 D3 -3.13979 -0.00004 -0.00049 -0.00071 -0.00120 -3.14099 D4 0.00128 -0.00005 -0.00058 -0.00009 -0.00067 0.00061 D5 -3.13922 -0.00001 -0.00004 0.00028 0.00025 -3.13897 D6 0.00477 -0.00000 -0.00005 0.00039 0.00034 0.00511 D7 0.00291 0.00000 0.00005 -0.00035 -0.00030 0.00261 D8 -3.13628 0.00000 0.00004 -0.00024 -0.00020 -3.13649 D9 3.14117 0.00000 -0.00003 -0.00014 -0.00017 3.14100 D10 0.00132 0.00000 0.00001 -0.00024 -0.00023 0.00110 D11 -0.00095 -0.00000 -0.00012 0.00049 0.00037 -0.00058 D12 -3.14080 -0.00000 -0.00008 0.00039 0.00031 -3.14049 D13 -0.00199 0.00000 0.00002 0.00006 0.00008 -0.00191 D14 -3.11906 0.00000 0.00005 -0.00008 -0.00003 -3.11909 D15 3.13713 -0.00000 0.00003 -0.00005 -0.00002 3.13711 D16 0.02006 -0.00000 0.00007 -0.00019 -0.00012 0.01994 D17 -0.00097 -0.00000 -0.00003 0.00011 0.00008 -0.00089 D18 -3.12622 -0.00000 0.00002 -0.00006 -0.00004 -3.12625 D19 3.12028 -0.00000 -0.00006 0.00023 0.00017 3.12045 D20 -0.00497 0.00000 -0.00001 0.00006 0.00005 -0.00492 D21 -3.05602 -0.00000 -0.00002 0.00009 0.00007 -3.05596 D22 0.10760 -0.00000 0.00001 -0.00003 -0.00003 0.10757 D23 0.00293 -0.00000 -0.00003 0.00001 -0.00002 0.00291 D24 -3.13825 0.00000 0.00002 -0.00011 -0.00008 -3.13833 D25 3.12502 -0.00000 -0.00009 0.00021 0.00012 3.12515 D26 -0.01615 0.00000 -0.00004 0.00009 0.00005 -0.01610 D27 -0.09929 -0.00000 0.00001 -0.00008 -0.00006 -0.09935 D28 3.05984 -0.00000 0.00007 -0.00025 -0.00019 3.05965 D29 -0.00196 0.00000 0.00010 -0.00030 -0.00020 -0.00216 D30 3.13788 0.00000 0.00006 -0.00021 -0.00014 3.13774 D31 3.13921 0.00000 0.00005 -0.00018 -0.00013 3.13908 D32 -0.00413 -0.00000 0.00001 -0.00009 -0.00007 -0.00421 D33 0.16384 0.00000 -0.00001 0.00005 0.00004 0.16389 D34 -1.91100 0.00000 -0.00006 0.00021 0.00015 -1.91085 D35 2.23768 -0.00000 0.00000 0.00001 0.00001 2.23769 D36 -0.16666 -0.00000 0.00000 -0.00001 -0.00001 -0.16667 D37 1.90154 0.00000 0.00002 -0.00004 -0.00002 1.90152 D38 -2.23638 -0.00000 0.00002 -0.00007 -0.00005 -2.23643 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001661 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-6.159631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2118 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4723 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1099 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4117 -DE/DX = 0.0 ! ! R5 R(3,8) 1.395 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3676 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3949 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3723 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3769 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3632 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3988 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4381 -DE/DX = 0.0 ! ! R16 R(12,13) 1.43 -DE/DX = 0.0 ! ! R17 R(12,14) 1.094 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0899 -DE/DX = 0.0 ! ! A1 A(1,2,3) 125.0438 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.4497 -DE/DX = 0.0 ! ! A3 A(3,2,17) 114.5065 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.9333 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.0637 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.0031 -DE/DX = 0.0 ! ! A7 A(3,4,5) 116.6543 -DE/DX = 0.0 ! ! A8 A(3,4,16) 120.3141 -DE/DX = 0.0 ! ! A9 A(5,4,16) 123.0315 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0815 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.5118 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.3946 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.2334 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8245 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9343 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.4037 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4505 -DE/DX = 0.0 ! ! A18 A(8,7,10) 122.1458 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.6237 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.0192 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.357 -DE/DX = 0.0 ! ! A22 A(6,11,12) 106.1445 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4949 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.0977 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2188 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.6896 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5853 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6587 -DE/DX = 0.0 ! ! A29 A(5,13,12) 106.1982 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0001 ! ! D2 D(1,2,3,8) -180.0301 -DE/DX = 0.0001 ! ! D3 D(17,2,3,4) -179.8965 -DE/DX = 0.0 ! ! D4 D(17,2,3,8) 0.0734 -DE/DX = 0.0 ! ! D5 D(2,3,4,5) -179.8641 -DE/DX = 0.0 ! ! D6 D(2,3,4,16) 0.2735 -DE/DX = 0.0 ! ! D7 D(8,3,4,5) 0.1666 -DE/DX = 0.0 ! ! D8 D(8,3,4,16) -179.6958 -DE/DX = 0.0 ! ! D9 D(2,3,8,7) 179.9757 -DE/DX = 0.0 ! ! D10 D(2,3,8,9) 0.0759 -DE/DX = 0.0 ! ! D11 D(4,3,8,7) -0.0547 -DE/DX = 0.0 ! ! D12 D(4,3,8,9) -179.9546 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) -0.1141 -DE/DX = 0.0 ! ! D14 D(3,4,5,13) -178.709 -DE/DX = 0.0 ! ! D15 D(16,4,5,6) 179.7443 -DE/DX = 0.0 ! ! D16 D(16,4,5,13) 1.1493 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -0.0556 -DE/DX = 0.0 ! ! D18 D(4,5,6,11) -179.119 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.7789 -DE/DX = 0.0 ! ! D20 D(13,5,6,11) -0.2845 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -175.0972 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 6.1648 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.1678 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.8083 -DE/DX = 0.0 ! ! D25 D(11,6,7,8) 179.0507 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -0.9254 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -5.6887 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 175.3158 -DE/DX = 0.0 ! ! D29 D(6,7,8,3) -0.1123 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 179.7872 -DE/DX = 0.0 ! ! D31 D(10,7,8,3) 179.8636 -DE/DX = 0.0 ! ! D32 D(10,7,8,9) -0.2369 -DE/DX = 0.0 ! ! D33 D(6,11,12,13) 9.3876 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -109.4921 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 128.2098 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -9.5488 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 108.9502 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -128.1352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01202547 RMS(Int)= 0.01111436 Iteration 2 RMS(Cart)= 0.00044457 RMS(Int)= 0.01110702 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.01110702 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01110702 Iteration 1 RMS(Cart)= 0.00511722 RMS(Int)= 0.00472417 Iteration 2 RMS(Cart)= 0.00218207 RMS(Int)= 0.00526964 Iteration 3 RMS(Cart)= 0.00092986 RMS(Int)= 0.00577962 Iteration 4 RMS(Cart)= 0.00039616 RMS(Int)= 0.00603364 Iteration 5 RMS(Cart)= 0.00016877 RMS(Int)= 0.00614753 Iteration 6 RMS(Cart)= 0.00007189 RMS(Int)= 0.00619700 Iteration 7 RMS(Cart)= 0.00003063 RMS(Int)= 0.00621824 Iteration 8 RMS(Cart)= 0.00001305 RMS(Int)= 0.00622732 Iteration 9 RMS(Cart)= 0.00000556 RMS(Int)= 0.00623120 Iteration 10 RMS(Cart)= 0.00000237 RMS(Int)= 0.00623285 Iteration 11 RMS(Cart)= 0.00000101 RMS(Int)= 0.00623355 Iteration 12 RMS(Cart)= 0.00000043 RMS(Int)= 0.00623385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002881 -0.083337 0.003819 2 6 0 0.000505 0.031091 1.210570 3 6 0 1.205331 -0.003211 2.056113 4 6 0 2.485024 0.011381 1.460054 5 6 0 3.557705 0.001907 2.308340 6 6 0 3.405573 -0.008771 3.694701 7 6 0 2.167797 -0.006229 4.297543 8 6 0 1.059983 0.000151 3.443589 9 1 0 0.062286 0.003663 3.867607 10 1 0 2.064529 -0.006082 5.374190 11 8 0 4.629784 0.004299 4.294305 12 6 0 5.595199 -0.112567 3.235032 13 8 0 4.893839 0.029840 1.996780 14 1 0 6.062092 -1.100816 3.282860 15 1 0 6.331356 0.685266 3.331491 16 1 0 2.585346 0.028786 0.383151 17 1 0 -0.955112 0.037607 1.775141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212169 0.000000 3 C 2.382878 1.472319 0.000000 4 C 2.884313 2.497091 1.411777 0.000000 5 C 4.242153 3.722851 2.365863 1.367598 0.000000 6 C 5.024513 4.215090 2.743368 2.416913 1.394724 7 C 4.811846 3.771995 2.439336 2.855221 2.426693 8 C 3.601204 2.471806 1.395072 2.442392 2.743612 9 H 3.865317 2.657896 2.141987 3.415557 3.827437 10 H 5.755088 4.647290 3.427515 3.936697 3.410143 11 O 6.314866 5.562405 4.091019 3.554296 2.256859 12 C 6.463752 5.951443 4.546729 3.583169 2.241259 13 O 5.287964 4.956091 3.689133 2.467955 1.372262 14 H 6.969309 6.505262 5.128135 4.165936 2.904762 15 H 7.196299 6.708645 5.326981 4.330204 3.034297 16 H 2.618279 2.714043 2.168932 1.081705 2.156978 17 H 2.014684 1.109949 2.179019 3.454635 4.544347 6 7 8 9 10 6 C 0.000000 7 C 1.376777 0.000000 8 C 2.359010 1.398760 0.000000 9 H 3.347778 2.148981 1.084068 0.000000 10 H 2.149206 1.081588 2.176320 2.505766 0.000000 11 O 1.363227 2.462011 3.669770 4.587386 2.783306 12 C 2.239761 3.589891 4.541407 5.570169 4.129523 13 O 2.258177 3.567368 4.097876 5.181176 4.406040 14 H 2.901598 4.170520 5.124359 6.128579 4.642480 15 H 3.028831 4.329740 5.316890 6.328764 4.780837 16 H 3.411824 3.936755 3.419624 4.302080 5.018260 17 H 4.764707 4.014598 2.616434 2.326943 4.698222 11 12 13 14 15 11 O 0.000000 12 C 1.437964 0.000000 13 O 2.312790 1.430194 0.000000 14 H 2.072633 1.094035 2.072969 0.000000 15 H 2.070284 1.089849 2.068210 1.806919 0.000000 16 H 4.413326 4.148785 2.816546 4.666055 4.812095 17 H 6.126855 6.712705 5.853153 7.267075 7.478924 16 17 16 H 0.000000 17 H 3.804281 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8845959 0.7498603 0.5978830 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7618193247 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.02D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.47D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.001047 -0.044978 0.001111 Rot= 0.999996 0.002466 -0.000066 -0.001061 Ang= 0.31 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(RB3LYP) = -534.267157660 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000100650 0.006242212 -0.000406425 2 6 -0.000379676 -0.016969387 0.000649400 3 6 0.000633980 0.007869527 0.000114600 4 6 -0.000090736 -0.001267167 -0.000105180 5 6 0.000054066 -0.000241379 -0.000010037 6 6 0.000025188 -0.000014136 -0.000025233 7 6 -0.000078371 -0.000469885 0.000000171 8 6 -0.000129603 -0.000129101 -0.000007142 9 1 -0.000006007 0.000164693 0.000015743 10 1 -0.000014759 -0.000082489 -0.000001676 11 8 0.000044104 -0.000004806 0.000045727 12 6 -0.000045945 0.000168542 -0.000001489 13 8 0.000025127 0.000070067 -0.000038563 14 1 -0.000043262 -0.000016907 0.000003685 15 1 0.000033875 -0.000025423 -0.000019878 16 1 0.000036332 -0.000152445 -0.000006858 17 1 -0.000164962 0.004858084 -0.000206845 ------------------------------------------------------------------- Cartesian Forces: Max 0.016969387 RMS 0.002855113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006308516 RMS 0.001170048 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 2 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01327 0.01442 0.02013 0.02107 0.02119 Eigenvalues --- 0.02190 0.02230 0.02249 0.02280 0.02294 Eigenvalues --- 0.04281 0.07537 0.09802 0.11239 0.11933 Eigenvalues --- 0.15813 0.16000 0.16000 0.16000 0.21885 Eigenvalues --- 0.22206 0.23239 0.23781 0.23830 0.24928 Eigenvalues --- 0.24979 0.32599 0.33329 0.34534 0.34937 Eigenvalues --- 0.35501 0.35563 0.35792 0.35804 0.36798 Eigenvalues --- 0.41263 0.42133 0.44343 0.45846 0.47287 Eigenvalues --- 0.48598 0.50033 0.50895 0.991221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14656729D-03 EMin= 1.32675904D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02309181 RMS(Int)= 0.00138347 Iteration 2 RMS(Cart)= 0.00125028 RMS(Int)= 0.00040137 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00040137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040137 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29067 -0.00019 0.00000 -0.00028 -0.00028 2.29039 R2 2.78228 0.00021 0.00000 0.00058 0.00058 2.78286 R3 2.09750 0.00007 0.00000 0.00015 0.00015 2.09765 R4 2.66787 -0.00002 0.00000 0.00002 0.00002 2.66789 R5 2.63630 -0.00003 0.00000 -0.00022 -0.00024 2.63607 R6 2.58439 0.00000 0.00000 -0.00001 0.00001 2.58439 R7 2.04413 0.00001 0.00000 0.00009 0.00009 2.04422 R8 2.63565 0.00004 0.00000 0.00058 0.00059 2.63624 R9 2.59320 -0.00001 0.00000 -0.00126 -0.00126 2.59194 R10 2.60173 0.00011 0.00000 -0.00022 -0.00022 2.60151 R11 2.57612 0.00004 0.00000 -0.00016 -0.00017 2.57596 R12 2.64327 -0.00003 0.00000 0.00009 0.00007 2.64335 R13 2.04390 -0.00000 0.00000 0.00003 0.00003 2.04394 R14 2.04859 0.00001 0.00000 0.00009 0.00009 2.04868 R15 2.71736 0.00001 0.00000 -0.00093 -0.00093 2.71643 R16 2.70268 -0.00002 0.00000 0.00086 0.00087 2.70354 R17 2.06743 -0.00000 0.00000 0.00055 0.00055 2.06797 R18 2.05952 0.00000 0.00000 0.00011 0.00011 2.05962 A1 2.17951 0.00090 0.00000 0.00653 0.00439 2.18390 A2 2.09962 -0.00022 0.00000 0.00141 -0.00072 2.09890 A3 1.99606 0.00056 0.00000 0.00636 0.00423 2.00029 A4 2.09329 0.00001 0.00000 0.00001 0.00002 2.09332 A5 2.07813 -0.00011 0.00000 -0.00074 -0.00072 2.07741 A6 2.11101 0.00013 0.00000 0.00034 0.00027 2.11128 A7 2.03646 -0.00005 0.00000 -0.00074 -0.00077 2.03569 A8 2.09967 0.00006 0.00000 0.00044 0.00045 2.10013 A9 2.14705 -0.00001 0.00000 0.00030 0.00031 2.14736 A10 2.13064 -0.00002 0.00000 0.00029 0.00027 2.13091 A11 2.24303 -0.00001 0.00000 -0.00074 -0.00073 2.24230 A12 1.90926 0.00004 0.00000 0.00043 0.00043 1.90969 A13 2.13328 0.00001 0.00000 0.00023 0.00020 2.13348 A14 1.91684 -0.00002 0.00000 0.00040 0.00040 1.91723 A15 2.23287 0.00001 0.00000 -0.00078 -0.00077 2.23209 A16 2.03166 0.00000 0.00000 -0.00060 -0.00068 2.03098 A17 2.11964 0.00001 0.00000 0.00039 0.00038 2.12002 A18 2.13187 -0.00002 0.00000 0.00017 0.00016 2.13203 A19 2.12311 -0.00007 0.00000 0.00022 0.00013 2.12324 A20 2.07704 0.00005 0.00000 0.00014 0.00015 2.07719 A21 2.08302 0.00002 0.00000 -0.00042 -0.00042 2.08261 A22 1.85264 -0.00003 0.00000 -0.00133 -0.00134 1.85130 A23 1.87596 0.00006 0.00000 0.00135 0.00135 1.87732 A24 1.90469 -0.00007 0.00000 0.00115 0.00115 1.90584 A25 1.90583 0.00005 0.00000 -0.00094 -0.00094 1.90488 A26 1.91461 -0.00005 0.00000 0.00128 0.00128 1.91588 A27 1.91238 0.00000 0.00000 -0.00112 -0.00112 1.91126 A28 1.94888 0.00000 0.00000 -0.00160 -0.00160 1.94728 A29 1.85343 -0.00004 0.00000 -0.00132 -0.00132 1.85211 D1 0.15708 -0.00631 0.00000 0.00000 -0.00000 0.15708 D2 -3.02558 -0.00543 0.00000 -0.01052 -0.01052 -3.03611 D3 -3.12035 0.00421 0.00000 0.12099 0.12100 -2.99935 D4 -0.01982 0.00509 0.00000 0.11047 0.11048 0.09066 D5 3.12170 0.00060 0.00000 -0.00184 -0.00185 3.11985 D6 -0.02025 0.00055 0.00000 -0.00351 -0.00352 -0.02377 D7 0.02196 -0.00028 0.00000 0.00891 0.00890 0.03086 D8 -3.11999 -0.00034 0.00000 0.00723 0.00723 -3.11275 D9 -3.12044 -0.00073 0.00000 -0.01567 -0.01567 -3.13611 D10 0.02563 -0.00063 0.00000 -0.00176 -0.00176 0.02388 D11 -0.02034 0.00015 0.00000 -0.02630 -0.02631 -0.04665 D12 3.12573 0.00025 0.00000 -0.01239 -0.01240 3.11333 D13 -0.01036 0.00020 0.00000 0.00654 0.00654 -0.00381 D14 -3.12511 0.00015 0.00000 0.00766 0.00767 -3.11744 D15 3.13160 0.00026 0.00000 0.00827 0.00826 3.13986 D16 0.01685 0.00021 0.00000 0.00939 0.00939 0.02623 D17 -0.00363 0.00003 0.00000 -0.00537 -0.00537 -0.00900 D18 -3.12526 -0.00003 0.00000 0.00185 0.00185 -3.12341 D19 3.11570 0.00007 0.00000 -0.00631 -0.00631 3.10938 D20 -0.00593 0.00001 0.00000 0.00090 0.00091 -0.00503 D21 -3.05682 0.00000 0.00000 -0.00032 -0.00033 -3.05714 D22 0.10889 -0.00004 0.00000 0.00068 0.00068 0.10957 D23 0.00604 -0.00017 0.00000 -0.01114 -0.01114 -0.00510 D24 -3.13235 -0.00012 0.00000 0.00371 0.00371 -3.12864 D25 3.12382 -0.00010 0.00000 -0.01973 -0.01973 3.10410 D26 -0.01456 -0.00006 0.00000 -0.00489 -0.00488 -0.01945 D27 -0.09910 0.00002 0.00000 -0.00216 -0.00216 -0.10125 D28 3.06390 -0.00004 0.00000 0.00557 0.00557 3.06947 D29 0.00585 0.00008 0.00000 0.02660 0.02659 0.03244 D30 -3.14024 -0.00002 0.00000 0.01264 0.01264 -3.12760 D31 -3.13898 0.00003 0.00000 0.01164 0.01164 -3.12734 D32 -0.00188 -0.00007 0.00000 -0.00232 -0.00231 -0.00419 D33 0.16443 -0.00004 0.00000 0.00266 0.00266 0.16709 D34 -1.91082 0.00002 0.00000 -0.00027 -0.00027 -1.91110 D35 2.23766 0.00002 0.00000 0.00157 0.00157 2.23923 D36 -0.16781 0.00005 0.00000 -0.00215 -0.00215 -0.16996 D37 1.90107 -0.00002 0.00000 0.00072 0.00072 1.90179 D38 -2.23682 -0.00004 0.00000 -0.00118 -0.00118 -2.23800 Item Value Threshold Converged? Maximum Force 0.005048 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.179827 0.001800 NO RMS Displacement 0.023101 0.001200 NO Predicted change in Energy=-5.929262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.008756 -0.106284 0.005101 2 6 0 0.000167 0.008099 1.211680 3 6 0 1.205874 -0.020879 2.056699 4 6 0 2.485167 -0.001165 1.459905 5 6 0 3.557691 -0.003617 2.308444 6 6 0 3.405679 -0.019966 3.695078 7 6 0 2.168179 -0.024191 4.298213 8 6 0 1.060686 -0.004768 3.443975 9 1 0 0.063067 0.006086 3.868177 10 1 0 2.064799 -0.024973 5.374866 11 8 0 4.629374 0.004630 4.295174 12 6 0 5.594585 -0.101688 3.235272 13 8 0 4.892686 0.038517 1.996544 14 1 0 6.072196 -1.085230 3.280862 15 1 0 6.323457 0.702652 3.333642 16 1 0 2.585327 0.012987 0.382891 17 1 0 -0.951820 0.132768 1.768763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212022 0.000000 3 C 2.385723 1.472626 0.000000 4 C 2.889144 2.497384 1.411787 0.000000 5 C 4.246819 3.722769 2.365315 1.367601 0.000000 6 C 5.028096 4.214922 2.742887 2.417374 1.395037 7 C 4.814208 3.772003 2.439349 2.856047 2.427004 8 C 3.602759 2.471438 1.394946 2.442477 2.743076 9 H 3.865377 2.657242 2.142005 3.415610 3.826912 10 H 5.756789 4.647141 3.427536 3.937537 3.410590 11 O 6.318962 5.562149 4.090449 3.554773 2.257359 12 C 6.467724 5.950168 4.544926 3.581971 2.239992 13 O 5.292537 4.955167 3.687782 2.466923 1.371594 14 H 6.976168 6.507413 5.129572 4.166277 2.904861 15 H 7.199340 6.705903 5.323884 4.328825 3.033037 16 H 2.624160 2.714769 2.169256 1.081755 2.157203 17 H 2.014205 1.110028 2.182237 3.453434 4.543737 6 7 8 9 10 6 C 0.000000 7 C 1.376662 0.000000 8 C 2.358448 1.398800 0.000000 9 H 3.347193 2.148801 1.084116 0.000000 10 H 2.149342 1.081605 2.176463 2.505596 0.000000 11 O 1.363139 2.461366 3.668810 4.586228 2.782742 12 C 2.238171 3.588330 4.539735 5.568652 4.128334 13 O 2.258236 3.567150 4.096481 5.179700 4.406137 14 H 2.901150 4.171589 5.129253 6.135596 4.644160 15 H 3.027580 4.327244 5.311251 6.321663 4.778306 16 H 3.412426 3.937657 3.419808 4.302216 5.019184 17 H 4.766741 4.019595 2.622104 2.335290 4.704131 11 12 13 14 15 11 O 0.000000 12 C 1.437473 0.000000 13 O 2.313911 1.430652 0.000000 14 H 2.073249 1.094324 2.074493 0.000000 15 H 2.069226 1.089905 2.067852 1.806222 0.000000 16 H 4.414087 4.147875 2.815748 4.665038 4.812088 17 H 6.127715 6.712752 5.849702 7.287438 7.463462 16 17 16 H 0.000000 17 H 3.800842 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8860669 0.7493923 0.5976809 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7323779950 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.09D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.50D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.002778 -0.033116 0.002354 Rot= 0.999998 0.000165 -0.000161 -0.001898 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.267659206 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000638121 0.001697512 0.000256394 2 6 -0.000761606 -0.003298841 -0.000337416 3 6 0.000065103 0.005659868 -0.000170511 4 6 -0.000303373 -0.002346742 -0.000022287 5 6 -0.000297370 -0.000207398 0.000145160 6 6 -0.000243883 0.000129412 -0.000090529 7 6 -0.000148822 0.001142586 -0.000168333 8 6 -0.000259872 -0.002128641 0.000210053 9 1 0.000001953 -0.000122956 -0.000035230 10 1 0.000000000 0.000018396 -0.000022539 11 8 -0.000006531 -0.000390358 -0.000315922 12 6 0.000923285 0.000396787 -0.000063080 13 8 0.000417005 -0.000158580 0.000422003 14 1 -0.000328504 0.000024055 -0.000120975 15 1 0.000049439 -0.000053578 -0.000024001 16 1 0.000048700 -0.000123069 0.000037345 17 1 0.000206357 -0.000238453 0.000299868 ------------------------------------------------------------------- Cartesian Forces: Max 0.005659868 RMS 0.001092140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002142282 RMS 0.000388913 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 2 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.02D-04 DEPred=-5.93D-04 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.5227D-01 5.2135D-01 Trust test= 8.46D-01 RLast= 1.74D-01 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01273 0.01439 0.02052 0.02110 0.02133 Eigenvalues --- 0.02224 0.02248 0.02262 0.02292 0.02363 Eigenvalues --- 0.04665 0.07520 0.09798 0.11251 0.11945 Eigenvalues --- 0.15810 0.15998 0.15999 0.16071 0.21944 Eigenvalues --- 0.22209 0.23241 0.23778 0.23885 0.24925 Eigenvalues --- 0.24970 0.32600 0.33331 0.34539 0.34940 Eigenvalues --- 0.35504 0.35567 0.35792 0.35804 0.36791 Eigenvalues --- 0.41261 0.42135 0.44342 0.45844 0.47290 Eigenvalues --- 0.48599 0.50052 0.50909 0.991241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01042481D-04 EMin= 1.27265861D-02 Quartic linear search produced a step of -0.10761. Iteration 1 RMS(Cart)= 0.00737118 RMS(Int)= 0.00007691 Iteration 2 RMS(Cart)= 0.00008064 RMS(Int)= 0.00005247 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005247 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29039 -0.00042 0.00003 -0.00041 -0.00038 2.29001 R2 2.78286 -0.00023 -0.00006 -0.00017 -0.00023 2.78263 R3 2.09765 -0.00005 -0.00002 -0.00017 -0.00018 2.09747 R4 2.66789 -0.00004 -0.00000 -0.00108 -0.00108 2.66681 R5 2.63607 0.00001 0.00003 0.00084 0.00086 2.63693 R6 2.58439 0.00013 -0.00000 0.00106 0.00107 2.58546 R7 2.04422 -0.00003 -0.00001 -0.00003 -0.00004 2.04418 R8 2.63624 -0.00029 -0.00006 -0.00151 -0.00157 2.63467 R9 2.59194 0.00058 0.00014 0.00055 0.00068 2.59262 R10 2.60151 0.00025 0.00002 0.00075 0.00077 2.60229 R11 2.57596 0.00031 0.00002 0.00198 0.00200 2.57796 R12 2.64335 0.00000 -0.00001 -0.00066 -0.00068 2.64267 R13 2.04394 -0.00002 -0.00000 -0.00002 -0.00003 2.04391 R14 2.04868 -0.00002 -0.00001 -0.00012 -0.00013 2.04855 R15 2.71643 0.00020 0.00010 -0.00162 -0.00151 2.71492 R16 2.70354 -0.00022 -0.00009 0.00247 0.00238 2.70592 R17 2.06797 -0.00017 -0.00006 -0.00074 -0.00080 2.06718 R18 2.05962 -0.00001 -0.00001 -0.00028 -0.00029 2.05933 A1 2.18390 -0.00048 -0.00047 -0.00178 -0.00203 2.18187 A2 2.09890 0.00062 0.00008 0.00249 0.00279 2.10169 A3 2.00029 -0.00012 -0.00045 -0.00061 -0.00084 1.99945 A4 2.09332 -0.00012 -0.00000 -0.00005 -0.00018 2.09314 A5 2.07741 0.00007 0.00008 0.00035 0.00031 2.07772 A6 2.11128 0.00010 -0.00003 0.00108 0.00087 2.11215 A7 2.03569 0.00010 0.00008 0.00096 0.00103 2.03672 A8 2.10013 -0.00000 -0.00005 0.00021 0.00017 2.10029 A9 2.14736 -0.00010 -0.00003 -0.00117 -0.00120 2.14617 A10 2.13091 -0.00012 -0.00003 -0.00162 -0.00166 2.12925 A11 2.24230 0.00017 0.00008 0.00095 0.00104 2.24334 A12 1.90969 -0.00006 -0.00005 0.00066 0.00062 1.91031 A13 2.13348 0.00002 -0.00002 0.00109 0.00103 2.13451 A14 1.91723 -0.00025 -0.00004 -0.00120 -0.00125 1.91599 A15 2.23209 0.00024 0.00008 0.00030 0.00040 2.23249 A16 2.03098 0.00014 0.00007 0.00077 0.00077 2.03175 A17 2.12002 -0.00006 -0.00004 -0.00095 -0.00099 2.11903 A18 2.13203 -0.00007 -0.00002 0.00039 0.00037 2.13240 A19 2.12324 -0.00021 -0.00001 -0.00121 -0.00131 2.12193 A20 2.07719 0.00008 -0.00002 0.00008 0.00006 2.07725 A21 2.08261 0.00014 0.00004 0.00136 0.00139 2.08400 A22 1.85130 0.00044 0.00014 0.00195 0.00209 1.85339 A23 1.87732 -0.00044 -0.00015 -0.00165 -0.00180 1.87552 A24 1.90584 -0.00000 -0.00012 -0.00032 -0.00045 1.90539 A25 1.90488 0.00026 0.00010 0.00306 0.00316 1.90805 A26 1.91588 -0.00015 -0.00014 -0.00420 -0.00434 1.91154 A27 1.91126 0.00021 0.00012 0.00055 0.00067 1.91193 A28 1.94728 0.00011 0.00017 0.00244 0.00261 1.94989 A29 1.85211 0.00033 0.00014 0.00027 0.00041 1.85252 D1 0.15708 -0.00214 0.00000 0.00000 0.00000 0.15708 D2 -3.03611 -0.00106 0.00113 0.03034 0.03147 -3.00464 D3 -2.99935 -0.00078 -0.01302 0.00787 -0.00514 -3.00449 D4 0.09066 0.00030 -0.01189 0.03821 0.02632 0.11698 D5 3.11985 0.00048 0.00020 0.01188 0.01207 3.13192 D6 -0.02377 0.00050 0.00038 0.01241 0.01278 -0.01098 D7 0.03086 -0.00062 -0.00096 -0.01903 -0.02001 0.01086 D8 -3.11275 -0.00059 -0.00078 -0.01851 -0.01929 -3.13205 D9 -3.13611 -0.00012 0.00169 0.00152 0.00319 -3.13292 D10 0.02388 -0.00053 0.00019 -0.01320 -0.01301 0.01086 D11 -0.04665 0.00096 0.00283 0.03215 0.03498 -0.01168 D12 3.11333 0.00055 0.00133 0.01743 0.01877 3.13211 D13 -0.00381 0.00008 -0.00070 0.00064 -0.00007 -0.00389 D14 -3.11744 0.00009 -0.00083 0.00115 0.00032 -3.11712 D15 3.13986 0.00005 -0.00089 0.00009 -0.00081 3.13905 D16 0.02623 0.00007 -0.00101 0.00060 -0.00041 0.02583 D17 -0.00900 0.00016 0.00058 0.00573 0.00631 -0.00269 D18 -3.12341 -0.00005 -0.00020 -0.00109 -0.00128 -3.12468 D19 3.10938 0.00015 0.00068 0.00532 0.00599 3.11538 D20 -0.00503 -0.00006 -0.00010 -0.00150 -0.00159 -0.00662 D21 -3.05714 -0.00003 0.00004 0.00054 0.00057 -3.05657 D22 0.10957 -0.00002 -0.00007 0.00103 0.00096 0.11053 D23 -0.00510 0.00014 0.00120 0.00616 0.00737 0.00227 D24 -3.12864 -0.00022 -0.00040 -0.00668 -0.00707 -3.13571 D25 3.10410 0.00038 0.00212 0.01426 0.01639 3.12049 D26 -0.01945 0.00001 0.00053 0.00142 0.00196 -0.01749 D27 -0.10125 0.00012 0.00023 0.00109 0.00132 -0.09994 D28 3.06947 -0.00009 -0.00060 -0.00623 -0.00682 3.06265 D29 0.03244 -0.00070 -0.00286 -0.02476 -0.02762 0.00482 D30 -3.12760 -0.00028 -0.00136 -0.01001 -0.01137 -3.13897 D31 -3.12734 -0.00033 -0.00125 -0.01184 -0.01308 -3.14042 D32 -0.00419 0.00009 0.00025 0.00291 0.00317 -0.00102 D33 0.16709 -0.00016 -0.00029 -0.00061 -0.00089 0.16621 D34 -1.91110 0.00027 0.00003 0.00554 0.00557 -1.90552 D35 2.23923 -0.00002 -0.00017 0.00080 0.00063 2.23986 D36 -0.16996 0.00015 0.00023 -0.00017 0.00006 -0.16990 D37 1.90179 -0.00020 -0.00008 -0.00385 -0.00392 1.89787 D38 -2.23800 -0.00002 0.00013 -0.00319 -0.00306 -2.24106 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.035541 0.001800 NO RMS Displacement 0.007370 0.001200 NO Predicted change in Energy=-5.831438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.005742 -0.120586 0.006596 2 6 0 0.000138 0.009680 1.211382 3 6 0 1.205440 -0.007098 2.057099 4 6 0 2.484327 0.006141 1.460604 5 6 0 3.558092 0.001058 2.308477 6 6 0 3.405129 -0.011715 3.694208 7 6 0 2.167425 -0.016893 4.297850 8 6 0 1.059298 -0.011477 3.444819 9 1 0 0.061473 -0.012722 3.868494 10 1 0 2.065415 -0.021392 5.374612 11 8 0 4.630224 0.007484 4.294052 12 6 0 5.595992 -0.104187 3.236294 13 8 0 4.893619 0.037418 1.996538 14 1 0 6.064424 -1.091736 3.280340 15 1 0 6.330360 0.695176 3.332637 16 1 0 2.584793 0.018330 0.383614 17 1 0 -0.952049 0.135496 1.767670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211822 0.000000 3 C 2.384199 1.472505 0.000000 4 C 2.886285 2.496661 1.411217 0.000000 5 C 4.244333 3.723268 2.366058 1.368169 0.000000 6 C 5.024379 4.214125 2.742040 2.416026 1.394207 7 C 4.811265 3.771489 2.438541 2.854982 2.427320 8 C 3.601054 2.471944 1.395401 2.442974 2.745069 9 H 3.863989 2.657914 2.142393 3.415920 3.828863 10 H 5.754574 4.647453 3.427193 3.936458 3.410245 11 O 6.315921 5.562423 4.090638 3.554336 2.256550 12 C 6.466115 5.952043 4.547183 3.584370 2.241642 13 O 5.290422 4.956147 3.688945 2.468378 1.371955 14 H 6.964728 6.501481 5.126644 4.163396 2.901795 15 H 7.202375 6.711284 5.327757 4.332580 3.035815 16 H 2.621509 2.713985 2.168827 1.081735 2.157013 17 H 2.015554 1.109931 2.181481 3.452492 4.544438 6 7 8 9 10 6 C 0.000000 7 C 1.377070 0.000000 8 C 2.359051 1.398441 0.000000 9 H 3.348196 2.149279 1.084047 0.000000 10 H 2.149112 1.081592 2.176344 2.506841 0.000000 11 O 1.364199 2.462923 3.670568 4.588572 2.783287 12 C 2.240115 3.590208 4.542430 5.571261 4.128465 13 O 2.258340 3.568070 4.099015 5.182313 4.406084 14 H 2.899927 4.168598 5.123016 6.127448 4.639362 15 H 3.031073 4.332287 5.319402 6.331446 4.782560 16 H 3.410849 3.936583 3.420380 4.302615 5.018106 17 H 4.766363 4.019472 2.622965 2.337232 4.705287 11 12 13 14 15 11 O 0.000000 12 C 1.436673 0.000000 13 O 2.312757 1.431913 0.000000 14 H 2.071914 1.093902 2.072177 0.000000 15 H 2.070676 1.089752 2.069307 1.807350 0.000000 16 H 4.413097 4.149712 2.816481 4.661662 4.814990 17 H 6.128683 6.714993 5.850968 7.281837 7.469661 16 17 16 H 0.000000 17 H 3.799814 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8848509 0.7495254 0.5977851 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7126136727 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.99D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.46D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000705 -0.007109 0.000003 Rot= 1.000000 0.000897 0.000017 -0.000042 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.267694182 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000199749 0.002098288 -0.000052618 2 6 -0.000319941 -0.003737856 -0.000022057 3 6 -0.000064432 0.002711171 0.000304903 4 6 0.000331938 -0.001406797 -0.000135758 5 6 -0.000355828 0.000031142 -0.000241159 6 6 0.000458309 -0.000163592 0.000377502 7 6 0.000264362 -0.000345299 0.000064367 8 6 0.000004456 0.000786315 -0.000375968 9 1 0.000022638 0.000102192 0.000044425 10 1 -0.000045894 -0.000068406 -0.000000696 11 8 -0.000435524 0.000199605 0.000343695 12 6 -0.000448781 -0.000166512 -0.000999329 13 8 0.000262763 0.000104269 0.000401226 14 1 0.000147715 -0.000023850 0.000159526 15 1 -0.000014727 0.000018579 0.000065421 16 1 -0.000028527 -0.000004278 0.000006646 17 1 0.000021726 -0.000134971 0.000059875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003737856 RMS 0.000785968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002202788 RMS 0.000340153 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 2 out of 41 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 1 2 3 DE= -3.50D-05 DEPred=-5.83D-05 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 4.2426D-01 2.3767D-01 Trust test= 6.00D-01 RLast= 7.92D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 Eigenvalues --- 0.01405 0.01490 0.02080 0.02104 0.02158 Eigenvalues --- 0.02226 0.02249 0.02262 0.02294 0.02804 Eigenvalues --- 0.04661 0.07656 0.09878 0.11293 0.11941 Eigenvalues --- 0.15821 0.15984 0.16001 0.16002 0.22009 Eigenvalues --- 0.22229 0.23176 0.23754 0.24328 0.24949 Eigenvalues --- 0.24990 0.32601 0.33395 0.34498 0.34920 Eigenvalues --- 0.35506 0.35631 0.35793 0.35806 0.36799 Eigenvalues --- 0.41262 0.42136 0.44377 0.45839 0.47266 Eigenvalues --- 0.48632 0.50149 0.51007 0.990041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.68639689D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72200 0.27800 Iteration 1 RMS(Cart)= 0.00229782 RMS(Int)= 0.00000842 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29001 -0.00017 0.00010 -0.00024 -0.00013 2.28988 R2 2.78263 0.00007 0.00006 -0.00008 -0.00002 2.78261 R3 2.09747 -0.00000 0.00005 -0.00004 0.00001 2.09747 R4 2.66681 0.00009 0.00030 0.00025 0.00055 2.66736 R5 2.63693 -0.00019 -0.00024 -0.00039 -0.00063 2.63630 R6 2.58546 -0.00018 -0.00030 -0.00029 -0.00059 2.58487 R7 2.04418 -0.00001 0.00001 -0.00005 -0.00004 2.04414 R8 2.63467 0.00023 0.00044 0.00032 0.00075 2.63542 R9 2.59262 -0.00006 -0.00019 0.00031 0.00012 2.59274 R10 2.60229 -0.00017 -0.00021 -0.00012 -0.00034 2.60195 R11 2.57796 -0.00040 -0.00056 -0.00054 -0.00110 2.57686 R12 2.64267 0.00015 0.00019 0.00032 0.00051 2.64318 R13 2.04391 0.00000 0.00001 -0.00001 -0.00001 2.04390 R14 2.04855 -0.00000 0.00004 -0.00001 0.00003 2.04858 R15 2.71492 0.00029 0.00042 0.00092 0.00134 2.71626 R16 2.70592 -0.00049 -0.00066 -0.00141 -0.00207 2.70385 R17 2.06718 0.00009 0.00022 0.00008 0.00030 2.06748 R18 2.05933 0.00001 0.00008 0.00005 0.00013 2.05946 A1 2.18187 0.00003 0.00056 -0.00050 0.00006 2.18194 A2 2.10169 0.00006 -0.00078 0.00111 0.00033 2.10202 A3 1.99945 -0.00006 0.00023 -0.00067 -0.00044 1.99901 A4 2.09314 -0.00004 0.00005 -0.00023 -0.00015 2.09299 A5 2.07772 0.00007 -0.00009 0.00030 0.00024 2.07796 A6 2.11215 -0.00002 -0.00024 -0.00004 -0.00024 2.11191 A7 2.03672 -0.00009 -0.00029 -0.00022 -0.00051 2.03621 A8 2.10029 0.00002 -0.00005 0.00003 -0.00002 2.10028 A9 2.14617 0.00008 0.00033 0.00019 0.00052 2.14669 A10 2.12925 0.00017 0.00046 0.00050 0.00097 2.13022 A11 2.24334 -0.00008 -0.00029 -0.00009 -0.00038 2.24296 A12 1.91031 -0.00009 -0.00017 -0.00041 -0.00058 1.90973 A13 2.13451 -0.00013 -0.00029 -0.00048 -0.00076 2.13375 A14 1.91599 0.00014 0.00035 0.00018 0.00053 1.91651 A15 2.23249 -0.00001 -0.00011 0.00029 0.00018 2.23267 A16 2.03175 -0.00003 -0.00021 0.00010 -0.00010 2.03165 A17 2.11903 0.00006 0.00028 0.00026 0.00053 2.11956 A18 2.13240 -0.00003 -0.00010 -0.00035 -0.00045 2.13195 A19 2.12193 0.00010 0.00036 0.00014 0.00052 2.12245 A20 2.07725 -0.00000 -0.00002 0.00016 0.00015 2.07740 A21 2.08400 -0.00010 -0.00039 -0.00030 -0.00068 2.08332 A22 1.85339 -0.00025 -0.00058 -0.00025 -0.00083 1.85256 A23 1.87552 0.00022 0.00050 0.00004 0.00054 1.87606 A24 1.90539 -0.00010 0.00013 -0.00056 -0.00043 1.90496 A25 1.90805 -0.00016 -0.00088 -0.00048 -0.00136 1.90669 A26 1.91154 0.00016 0.00121 0.00091 0.00211 1.91365 A27 1.91193 -0.00006 -0.00019 0.00036 0.00018 1.91210 A28 1.94989 -0.00006 -0.00073 -0.00026 -0.00099 1.94891 A29 1.85252 -0.00004 -0.00011 0.00035 0.00023 1.85276 D1 0.15708 -0.00220 -0.00000 0.00000 -0.00000 0.15708 D2 -3.00464 -0.00174 -0.00875 0.00151 -0.00723 -3.01187 D3 -3.00449 -0.00036 0.00143 -0.00406 -0.00263 -3.00712 D4 0.11698 0.00010 -0.00732 -0.00255 -0.00986 0.10711 D5 3.13192 0.00035 -0.00336 0.00264 -0.00071 3.13121 D6 -0.01098 0.00035 -0.00355 0.00083 -0.00272 -0.01371 D7 0.01086 -0.00013 0.00556 0.00109 0.00666 0.01751 D8 -3.13205 -0.00013 0.00536 -0.00072 0.00464 -3.12740 D9 -3.13292 -0.00047 -0.00089 -0.00239 -0.00327 -3.13619 D10 0.01086 -0.00036 0.00362 -0.00224 0.00138 0.01224 D11 -0.01168 0.00001 -0.00972 -0.00086 -0.01058 -0.02226 D12 3.13211 0.00011 -0.00522 -0.00071 -0.00593 3.12617 D13 -0.00389 0.00013 0.00002 -0.00033 -0.00031 -0.00419 D14 -3.11712 0.00007 -0.00009 -0.00028 -0.00037 -3.11749 D15 3.13905 0.00014 0.00022 0.00154 0.00176 3.14082 D16 0.02583 0.00008 0.00011 0.00158 0.00170 0.02752 D17 -0.00269 -0.00002 -0.00175 -0.00073 -0.00248 -0.00517 D18 -3.12468 -0.00000 0.00035 -0.00020 0.00016 -3.12453 D19 3.11538 0.00003 -0.00167 -0.00076 -0.00243 3.11295 D20 -0.00662 0.00005 0.00044 -0.00023 0.00021 -0.00641 D21 -3.05657 0.00007 -0.00016 0.00049 0.00034 -3.05624 D22 0.11053 0.00001 -0.00027 0.00052 0.00026 0.11079 D23 0.00227 -0.00010 -0.00205 0.00096 -0.00109 0.00118 D24 -3.13571 -0.00005 0.00196 -0.00038 0.00158 -3.13413 D25 3.12049 -0.00012 -0.00456 0.00033 -0.00423 3.11626 D26 -0.01749 -0.00007 -0.00054 -0.00102 -0.00156 -0.01905 D27 -0.09994 -0.00005 -0.00037 -0.00005 -0.00042 -0.10035 D28 3.06265 -0.00002 0.00190 0.00053 0.00242 3.06508 D29 0.00482 0.00010 0.00768 -0.00018 0.00750 0.01232 D30 -3.13897 -0.00000 0.00316 -0.00033 0.00283 -3.13614 D31 -3.14042 0.00005 0.00364 0.00118 0.00481 -3.13561 D32 -0.00102 -0.00005 -0.00088 0.00103 0.00015 -0.00088 D33 0.16621 0.00008 0.00025 0.00039 0.00064 0.16684 D34 -1.90552 -0.00018 -0.00155 -0.00040 -0.00195 -1.90748 D35 2.23986 0.00005 -0.00018 0.00058 0.00040 2.24026 D36 -0.16990 -0.00006 -0.00002 -0.00056 -0.00057 -0.17047 D37 1.89787 0.00004 0.00109 -0.00071 0.00038 1.89825 D38 -2.24106 0.00003 0.00085 -0.00020 0.00065 -2.24041 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.013578 0.001800 NO RMS Displacement 0.002298 0.001200 NO Predicted change in Energy=-8.437729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.005483 -0.118686 0.006239 2 6 0 0.000253 0.008790 1.211255 3 6 0 1.205468 -0.009124 2.057055 4 6 0 2.484581 0.006362 1.460416 5 6 0 3.557706 0.000916 2.308594 6 6 0 3.405396 -0.013950 3.694776 7 6 0 2.167696 -0.018068 4.298030 8 6 0 1.059659 -0.007985 3.444483 9 1 0 0.061975 -0.005536 3.868524 10 1 0 2.064838 -0.022758 5.374706 11 8 0 4.629928 0.005551 4.294433 12 6 0 5.595417 -0.104382 3.235277 13 8 0 4.893295 0.038711 1.996814 14 1 0 6.065798 -1.091174 3.279516 15 1 0 6.328878 0.695695 3.333339 16 1 0 2.584987 0.018559 0.383442 17 1 0 -0.952036 0.130060 1.768386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211753 0.000000 3 C 2.384167 1.472495 0.000000 4 C 2.886293 2.496793 1.411506 0.000000 5 C 4.243991 3.722860 2.365671 1.367857 0.000000 6 C 5.024974 4.214664 2.742597 2.416750 1.394605 7 C 4.811684 3.771832 2.438838 2.855358 2.427003 8 C 3.601153 2.471827 1.395069 2.442771 2.744187 9 H 3.864531 2.658025 2.142197 3.415867 3.827997 10 H 5.754639 4.647347 3.427172 3.936839 3.410317 11 O 6.315939 5.562364 4.090600 3.554458 2.256821 12 C 6.465057 5.951078 4.546310 3.583252 2.241003 13 O 5.290103 4.955790 3.688629 2.467929 1.372018 14 H 6.965667 6.502188 5.127187 4.163991 2.902735 15 H 7.201176 6.710184 5.326819 4.331471 3.035163 16 H 2.621383 2.714077 2.169060 1.081713 2.157012 17 H 2.015688 1.109935 2.181175 3.452606 4.543818 6 7 8 9 10 6 C 0.000000 7 C 1.376892 0.000000 8 C 2.359060 1.398711 0.000000 9 H 3.347942 2.149115 1.084062 0.000000 10 H 2.149264 1.081588 2.176319 2.506061 0.000000 11 O 1.363616 2.462348 3.670071 4.587779 2.783429 12 C 2.239534 3.589730 4.541603 5.570435 4.129020 13 O 2.258250 3.567591 4.098132 5.181400 4.406143 14 H 2.900102 4.169427 5.124640 6.129553 4.641014 15 H 3.030014 4.330765 5.317160 6.328682 4.781777 16 H 3.411607 3.936937 3.420131 4.302553 5.018463 17 H 4.766438 4.019176 2.622075 2.336062 4.704299 11 12 13 14 15 11 O 0.000000 12 C 1.437382 0.000000 13 O 2.312902 1.430818 0.000000 14 H 2.072338 1.094063 2.072854 0.000000 15 H 2.070370 1.089819 2.068532 1.806934 0.000000 16 H 4.413367 4.148586 2.816321 4.662059 4.814262 17 H 6.128193 6.713857 5.850506 7.281821 7.468650 16 17 16 H 0.000000 17 H 3.800136 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8847820 0.7496385 0.5978464 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7409744541 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.00D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.46D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000126 0.001899 -0.000188 Rot= 1.000000 -0.000191 0.000015 0.000020 Ang= -0.02 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(RB3LYP) = -534.267703108 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000188162 0.002119718 -0.000148919 2 6 -0.000309846 -0.003967397 0.000176247 3 6 0.000086275 0.003631213 0.000043890 4 6 0.000064700 -0.001774414 -0.000039917 5 6 -0.000180242 -0.000004855 -0.000046746 6 6 0.000114845 -0.000000721 0.000083092 7 6 0.000023081 -0.000008810 -0.000014562 8 6 -0.000001589 -0.000024029 -0.000054709 9 1 0.000003249 0.000014355 0.000009088 10 1 -0.000010967 -0.000006018 0.000000564 11 8 -0.000150416 0.000014485 0.000098334 12 6 0.000016923 0.000007953 -0.000344782 13 8 0.000172525 0.000015591 0.000174110 14 1 -0.000012465 -0.000006876 0.000029429 15 1 -0.000000619 -0.000006352 0.000020384 16 1 -0.000001639 0.000001815 0.000003971 17 1 -0.000001978 -0.000005658 0.000010525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003967397 RMS 0.000852228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002308506 RMS 0.000331905 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 2 out of 41 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 1 2 3 4 DE= -8.93D-06 DEPred=-8.44D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 4.2426D-01 7.0602D-02 Trust test= 1.06D+00 RLast= 2.35D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01420 0.01513 0.02059 0.02100 0.02168 Eigenvalues --- 0.02235 0.02249 0.02266 0.02295 0.02773 Eigenvalues --- 0.04628 0.07667 0.09821 0.11035 0.11940 Eigenvalues --- 0.15724 0.15976 0.16001 0.16005 0.21928 Eigenvalues --- 0.22109 0.22920 0.23659 0.24196 0.24928 Eigenvalues --- 0.24968 0.32019 0.32612 0.34444 0.34857 Eigenvalues --- 0.35463 0.35508 0.35792 0.35804 0.36804 Eigenvalues --- 0.41262 0.42133 0.44372 0.45816 0.47107 Eigenvalues --- 0.48663 0.50191 0.51110 0.987981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.97805427D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15364 -0.10767 -0.04597 Iteration 1 RMS(Cart)= 0.00041760 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28988 -0.00008 -0.00004 -0.00006 -0.00010 2.28978 R2 2.78261 0.00006 -0.00001 0.00019 0.00017 2.78278 R3 2.09747 0.00001 -0.00001 0.00003 0.00003 2.09750 R4 2.66736 0.00002 0.00003 0.00008 0.00012 2.66748 R5 2.63630 -0.00004 -0.00006 -0.00010 -0.00015 2.63615 R6 2.58487 -0.00004 -0.00004 -0.00012 -0.00016 2.58472 R7 2.04414 -0.00000 -0.00001 -0.00001 -0.00002 2.04412 R8 2.63542 0.00003 0.00004 0.00010 0.00014 2.63556 R9 2.59274 0.00009 0.00005 0.00020 0.00025 2.59299 R10 2.60195 -0.00001 -0.00002 -0.00002 -0.00004 2.60191 R11 2.57686 -0.00007 -0.00008 -0.00019 -0.00027 2.57660 R12 2.64318 0.00002 0.00005 0.00006 0.00011 2.64329 R13 2.04390 0.00000 -0.00000 0.00001 0.00000 2.04391 R14 2.04858 0.00000 -0.00000 0.00001 0.00001 2.04859 R15 2.71626 0.00015 0.00014 0.00045 0.00059 2.71685 R16 2.70385 -0.00019 -0.00021 -0.00056 -0.00077 2.70308 R17 2.06748 0.00000 0.00001 0.00002 0.00003 2.06751 R18 2.05946 -0.00000 0.00001 -0.00000 0.00001 2.05946 A1 2.18194 0.00002 -0.00008 0.00012 0.00004 2.18197 A2 2.10202 0.00002 0.00018 -0.00011 0.00007 2.10210 A3 1.99901 0.00000 -0.00011 -0.00001 -0.00012 1.99889 A4 2.09299 -0.00001 -0.00003 -0.00001 -0.00005 2.09295 A5 2.07796 0.00002 0.00005 0.00008 0.00013 2.07809 A6 2.11191 0.00000 0.00000 -0.00006 -0.00007 2.11184 A7 2.03621 -0.00001 -0.00003 -0.00004 -0.00007 2.03614 A8 2.10028 0.00000 0.00000 -0.00000 0.00000 2.10028 A9 2.14669 0.00001 0.00003 0.00004 0.00007 2.14676 A10 2.13022 0.00003 0.00007 0.00017 0.00024 2.13046 A11 2.24296 -0.00000 -0.00001 -0.00001 -0.00002 2.24294 A12 1.90973 -0.00003 -0.00006 -0.00016 -0.00022 1.90950 A13 2.13375 -0.00004 -0.00007 -0.00018 -0.00025 2.13350 A14 1.91651 0.00002 0.00002 0.00008 0.00011 1.91662 A15 2.23267 0.00002 0.00005 0.00010 0.00015 2.23282 A16 2.03165 0.00001 0.00002 0.00004 0.00006 2.03171 A17 2.11956 0.00001 0.00004 0.00007 0.00010 2.11967 A18 2.13195 -0.00002 -0.00005 -0.00011 -0.00016 2.13179 A19 2.12245 0.00000 0.00002 0.00007 0.00009 2.12254 A20 2.07740 0.00001 0.00003 0.00004 0.00007 2.07747 A21 2.08332 -0.00001 -0.00004 -0.00012 -0.00016 2.08316 A22 1.85256 -0.00002 -0.00003 -0.00013 -0.00016 1.85240 A23 1.87606 0.00001 -0.00000 -0.00000 -0.00000 1.87606 A24 1.90496 -0.00004 -0.00009 -0.00028 -0.00037 1.90459 A25 1.90669 -0.00001 -0.00006 -0.00016 -0.00023 1.90646 A26 1.91365 0.00002 0.00013 0.00024 0.00036 1.91401 A27 1.91210 0.00002 0.00006 0.00023 0.00029 1.91239 A28 1.94891 0.00000 -0.00003 -0.00002 -0.00005 1.94885 A29 1.85276 0.00003 0.00005 0.00010 0.00016 1.85291 D1 0.15708 -0.00231 -0.00000 0.00000 -0.00000 0.15708 D2 -3.01187 -0.00169 0.00034 0.00042 0.00076 -3.01111 D3 -3.00712 -0.00032 -0.00064 0.00029 -0.00035 -3.00748 D4 0.10711 0.00030 -0.00031 0.00071 0.00041 0.10752 D5 3.13121 0.00034 0.00045 -0.00000 0.00044 3.13165 D6 -0.01371 0.00039 0.00017 0.00047 0.00064 -0.01307 D7 0.01751 -0.00029 0.00010 -0.00044 -0.00034 0.01718 D8 -3.12740 -0.00025 -0.00017 0.00004 -0.00014 -3.12754 D9 -3.13619 -0.00033 -0.00036 -0.00053 -0.00088 -3.13707 D10 0.01224 -0.00038 -0.00039 -0.00057 -0.00096 0.01128 D11 -0.02226 0.00029 -0.00002 -0.00010 -0.00012 -0.02237 D12 3.12617 0.00025 -0.00005 -0.00014 -0.00019 3.12598 D13 -0.00419 0.00013 -0.00005 0.00058 0.00053 -0.00366 D14 -3.11749 0.00009 -0.00004 0.00061 0.00057 -3.11692 D15 3.14082 0.00009 0.00023 0.00009 0.00032 3.14114 D16 0.02752 0.00005 0.00024 0.00012 0.00036 0.02788 D17 -0.00517 0.00004 -0.00009 -0.00019 -0.00028 -0.00545 D18 -3.12453 -0.00002 -0.00003 -0.00023 -0.00027 -3.12479 D19 3.11295 0.00007 -0.00010 -0.00021 -0.00031 3.11264 D20 -0.00641 0.00001 -0.00004 -0.00025 -0.00029 -0.00671 D21 -3.05624 0.00003 0.00008 0.00052 0.00060 -3.05564 D22 0.11079 -0.00001 0.00008 0.00054 0.00062 0.11141 D23 0.00118 -0.00005 0.00017 -0.00035 -0.00018 0.00100 D24 -3.13413 -0.00009 -0.00008 -0.00001 -0.00009 -3.13422 D25 3.11626 0.00002 0.00010 -0.00031 -0.00020 3.11606 D26 -0.01905 -0.00002 -0.00015 0.00004 -0.00011 -0.01916 D27 -0.10035 0.00000 -0.00000 -0.00010 -0.00010 -0.10046 D28 3.06508 -0.00006 0.00006 -0.00014 -0.00008 3.06500 D29 0.01232 -0.00011 -0.00012 0.00049 0.00037 0.01269 D30 -3.13614 -0.00007 -0.00009 0.00054 0.00045 -3.13569 D31 -3.13561 -0.00007 0.00014 0.00014 0.00028 -3.13533 D32 -0.00088 -0.00003 0.00017 0.00019 0.00036 -0.00052 D33 0.16684 -0.00000 0.00006 0.00044 0.00050 0.16734 D34 -1.90748 -0.00001 -0.00004 0.00031 0.00027 -1.90721 D35 2.24026 0.00002 0.00009 0.00062 0.00071 2.24098 D36 -0.17047 0.00001 -0.00009 -0.00060 -0.00068 -0.17116 D37 1.89825 -0.00002 -0.00012 -0.00081 -0.00093 1.89732 D38 -2.24041 0.00001 -0.00004 -0.00053 -0.00057 -2.24098 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001815 0.001800 NO RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-2.420830D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.005451 -0.119647 0.006251 2 6 0 0.000224 0.008560 1.211135 3 6 0 1.205449 -0.008690 2.057092 4 6 0 2.484636 0.006586 1.460458 5 6 0 3.557611 0.001252 2.308690 6 6 0 3.405495 -0.013935 3.694965 7 6 0 2.167749 -0.018173 4.298077 8 6 0 1.059709 -0.007645 3.444446 9 1 0 0.062070 -0.004847 3.868600 10 1 0 2.064663 -0.023193 5.374730 11 8 0 4.629926 0.005427 4.294515 12 6 0 5.595406 -0.104434 3.234919 13 8 0 4.893343 0.039505 1.996992 14 1 0 6.065320 -1.091469 3.279077 15 1 0 6.329231 0.695241 3.333573 16 1 0 2.585072 0.018733 0.383496 17 1 0 -0.952095 0.129708 1.768270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211699 0.000000 3 C 2.384227 1.472586 0.000000 4 C 2.886379 2.496892 1.411569 0.000000 5 C 4.243967 3.722860 2.365601 1.367773 0.000000 6 C 5.025170 4.214949 2.742783 2.416904 1.394678 7 C 4.811742 3.772014 2.438877 2.855365 2.426881 8 C 3.601152 2.471933 1.394988 2.442709 2.743999 9 H 3.864644 2.658219 2.142169 3.415861 3.827814 10 H 5.754585 4.647413 3.427125 3.936851 3.410292 11 O 6.315977 5.562498 4.090636 3.554455 2.256851 12 C 6.464838 5.951011 4.546225 3.583005 2.240910 13 O 5.290233 4.955920 3.688698 2.467959 1.372151 14 H 6.964919 6.501680 5.126793 4.163460 2.902464 15 H 7.201619 6.710634 5.327107 4.331711 3.035438 16 H 2.621502 2.714135 2.169109 1.081703 2.156968 17 H 2.015694 1.109949 2.181185 3.452684 4.543787 6 7 8 9 10 6 C 0.000000 7 C 1.376872 0.000000 8 C 2.359133 1.398767 0.000000 9 H 3.347943 2.149072 1.084066 0.000000 10 H 2.149309 1.081589 2.176275 2.505822 0.000000 11 O 1.363476 2.462293 3.670046 4.587681 2.783569 12 C 2.239540 3.589788 4.541565 5.570392 4.129350 13 O 2.258242 3.567517 4.098059 5.181320 4.406186 14 H 2.899778 4.169099 5.124272 6.129216 4.640931 15 H 3.030143 4.330954 5.317349 6.328798 4.782155 16 H 3.411742 3.936935 3.420064 4.302562 5.018466 17 H 4.766695 4.019355 2.622172 2.336241 4.704335 11 12 13 14 15 11 O 0.000000 12 C 1.437693 0.000000 13 O 2.312825 1.430411 0.000000 14 H 2.072354 1.094079 2.072770 0.000000 15 H 2.070480 1.089822 2.068384 1.806917 0.000000 16 H 4.413352 4.148240 2.816366 4.661445 4.814494 17 H 6.128321 6.713840 5.850606 7.281341 7.469117 16 17 16 H 0.000000 17 H 3.800192 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8847103 0.7496315 0.5978451 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7414151080 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.00D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.47D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000027 -0.000443 0.000028 Rot= 1.000000 0.000011 0.000000 -0.000040 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(RB3LYP) = -534.267703455 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000193240 0.002123671 -0.000214488 2 6 -0.000284257 -0.003968444 0.000298977 3 6 0.000098394 0.003591259 -0.000046563 4 6 0.000005602 -0.001745913 -0.000034293 5 6 -0.000072491 -0.000003510 0.000001674 6 6 0.000049239 -0.000005142 0.000004439 7 6 -0.000017440 0.000008752 -0.000011116 8 6 -0.000000060 -0.000019169 0.000006410 9 1 -0.000000607 -0.000002661 0.000000532 10 1 -0.000001112 0.000000500 0.000000507 11 8 -0.000053238 0.000016579 0.000050075 12 6 0.000026751 -0.000007900 -0.000124155 13 8 0.000074361 0.000015457 0.000050633 14 1 -0.000011602 -0.000005373 0.000011083 15 1 -0.000005884 -0.000005676 0.000006429 16 1 0.000002044 0.000002037 -0.000001455 17 1 -0.000002940 0.000005533 0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968444 RMS 0.000846095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002313219 RMS 0.000331088 Search for a local minimum. Step number 5 out of a maximum of 95 on scan point 2 out of 41 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 1 2 3 4 5 DE= -3.47D-07 DEPred=-2.42D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.23D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01132 0.01501 0.02063 0.02113 0.02165 Eigenvalues --- 0.02244 0.02251 0.02275 0.02311 0.02965 Eigenvalues --- 0.04718 0.07644 0.09687 0.10154 0.11935 Eigenvalues --- 0.15687 0.15987 0.16002 0.16041 0.20479 Eigenvalues --- 0.22122 0.22417 0.23578 0.24131 0.24899 Eigenvalues --- 0.24997 0.29000 0.32615 0.34368 0.34789 Eigenvalues --- 0.35472 0.35512 0.35796 0.35803 0.36843 Eigenvalues --- 0.41293 0.42125 0.44502 0.45800 0.46494 Eigenvalues --- 0.48734 0.50253 0.51066 0.987911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.55853397D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58327 -0.54020 -0.02540 -0.01766 Iteration 1 RMS(Cart)= 0.00043823 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28978 -0.00001 -0.00007 0.00003 -0.00005 2.28973 R2 2.78278 0.00001 0.00010 -0.00004 0.00006 2.78284 R3 2.09750 0.00000 0.00001 0.00001 0.00002 2.09752 R4 2.66748 -0.00001 0.00007 -0.00004 0.00003 2.66751 R5 2.63615 -0.00000 -0.00010 0.00005 -0.00005 2.63609 R6 2.58472 -0.00001 -0.00010 0.00002 -0.00008 2.58464 R7 2.04412 0.00000 -0.00001 0.00001 0.00000 2.04412 R8 2.63556 0.00000 0.00009 -0.00004 0.00004 2.63560 R9 2.59299 0.00005 0.00016 0.00003 0.00019 2.59318 R10 2.60191 0.00002 -0.00002 0.00004 0.00002 2.60193 R11 2.57660 -0.00002 -0.00017 0.00004 -0.00013 2.57647 R12 2.64329 -0.00001 0.00007 -0.00005 0.00002 2.64331 R13 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R14 2.04859 0.00000 0.00000 0.00000 0.00001 2.04859 R15 2.71685 0.00006 0.00037 0.00000 0.00038 2.71722 R16 2.70308 -0.00006 -0.00050 0.00007 -0.00042 2.70266 R17 2.06751 0.00000 0.00002 -0.00000 0.00002 2.06753 R18 2.05946 -0.00001 0.00000 -0.00003 -0.00002 2.05944 A1 2.18197 0.00001 -0.00001 -0.00002 -0.00003 2.18195 A2 2.10210 0.00002 0.00011 -0.00005 0.00005 2.10215 A3 1.99889 0.00002 -0.00010 0.00008 -0.00003 1.99886 A4 2.09295 -0.00000 -0.00004 0.00002 -0.00002 2.09292 A5 2.07809 0.00000 0.00009 -0.00005 0.00004 2.07813 A6 2.11184 0.00002 -0.00003 0.00003 -0.00001 2.11183 A7 2.03614 -0.00001 -0.00005 0.00001 -0.00004 2.03610 A8 2.10028 0.00001 0.00000 0.00002 0.00002 2.10030 A9 2.14676 0.00000 0.00004 -0.00002 0.00002 2.14678 A10 2.13046 0.00001 0.00015 -0.00003 0.00012 2.13058 A11 2.24294 -0.00000 -0.00001 0.00001 -0.00000 2.24294 A12 1.90950 -0.00001 -0.00014 0.00002 -0.00012 1.90938 A13 2.13350 -0.00001 -0.00016 0.00002 -0.00014 2.13336 A14 1.91662 0.00001 0.00006 0.00001 0.00007 1.91669 A15 2.23282 0.00000 0.00010 -0.00003 0.00007 2.23289 A16 2.03171 0.00001 0.00004 0.00001 0.00005 2.03176 A17 2.11967 -0.00000 0.00007 -0.00004 0.00003 2.11969 A18 2.13179 -0.00000 -0.00011 0.00003 -0.00008 2.13171 A19 2.12254 -0.00001 0.00005 -0.00004 0.00001 2.12255 A20 2.07747 0.00001 0.00005 -0.00001 0.00003 2.07750 A21 2.08316 0.00000 -0.00010 0.00005 -0.00005 2.08312 A22 1.85240 -0.00001 -0.00009 -0.00005 -0.00014 1.85226 A23 1.87606 0.00001 -0.00001 -0.00001 -0.00002 1.87604 A24 1.90459 -0.00002 -0.00024 0.00001 -0.00023 1.90436 A25 1.90646 -0.00000 -0.00014 -0.00002 -0.00016 1.90630 A26 1.91401 0.00001 0.00023 0.00001 0.00023 1.91425 A27 1.91239 0.00001 0.00019 -0.00006 0.00013 1.91252 A28 1.94885 0.00001 -0.00003 0.00007 0.00004 1.94890 A29 1.85291 0.00001 0.00011 -0.00007 0.00004 1.85295 D1 0.15708 -0.00231 -0.00000 0.00000 -0.00000 0.15708 D2 -3.01111 -0.00171 0.00069 -0.00025 0.00044 -3.01068 D3 -3.00748 -0.00030 -0.00041 0.00043 0.00002 -3.00745 D4 0.10752 0.00031 0.00028 0.00018 0.00046 0.10798 D5 3.13165 0.00033 0.00044 -0.00005 0.00039 3.13204 D6 -0.01307 0.00038 0.00048 -0.00016 0.00032 -0.01275 D7 0.01718 -0.00029 -0.00026 0.00021 -0.00005 0.01712 D8 -3.12754 -0.00024 -0.00022 0.00010 -0.00012 -3.12766 D9 -3.13707 -0.00032 -0.00060 0.00029 -0.00031 -3.13738 D10 0.01128 -0.00036 -0.00073 0.00033 -0.00040 0.01088 D11 -0.02237 0.00030 0.00009 0.00003 0.00013 -0.02225 D12 3.12598 0.00025 -0.00004 0.00007 0.00004 3.12602 D13 -0.00366 0.00012 0.00030 -0.00025 0.00005 -0.00361 D14 -3.11692 0.00008 0.00032 -0.00031 0.00001 -3.11691 D15 3.14114 0.00008 0.00025 -0.00013 0.00012 3.14126 D16 0.02788 0.00004 0.00028 -0.00019 0.00008 0.02797 D17 -0.00545 0.00004 -0.00016 0.00004 -0.00012 -0.00557 D18 -3.12479 -0.00002 -0.00017 0.00004 -0.00013 -3.12492 D19 3.11264 0.00007 -0.00018 0.00009 -0.00009 3.11255 D20 -0.00671 0.00002 -0.00019 0.00009 -0.00010 -0.00680 D21 -3.05564 0.00002 0.00037 0.00030 0.00068 -3.05496 D22 0.11141 -0.00001 0.00039 0.00025 0.00064 0.11205 D23 0.00100 -0.00004 -0.00002 0.00021 0.00019 0.00119 D24 -3.13422 -0.00009 -0.00011 0.00007 -0.00004 -3.13425 D25 3.11606 0.00002 -0.00001 0.00021 0.00020 3.11625 D26 -0.01916 -0.00002 -0.00010 0.00007 -0.00003 -0.01919 D27 -0.10046 -0.00001 -0.00006 -0.00039 -0.00045 -0.10090 D28 3.06500 -0.00007 -0.00006 -0.00039 -0.00045 3.06454 D29 0.01269 -0.00012 0.00005 -0.00024 -0.00019 0.01250 D30 -3.13569 -0.00008 0.00018 -0.00028 -0.00010 -3.13579 D31 -3.13533 -0.00008 0.00014 -0.00011 0.00003 -3.13529 D32 -0.00052 -0.00003 0.00027 -0.00015 0.00012 -0.00039 D33 0.16734 0.00000 0.00030 0.00054 0.00084 0.16818 D34 -1.90721 0.00000 0.00017 0.00053 0.00070 -1.90651 D35 2.24098 0.00001 0.00044 0.00045 0.00089 2.24187 D36 -0.17116 0.00001 -0.00042 -0.00048 -0.00090 -0.17206 D37 1.89732 -0.00001 -0.00059 -0.00047 -0.00106 1.89626 D38 -2.24098 0.00000 -0.00036 -0.00042 -0.00077 -2.24176 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001614 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-7.322638D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2117 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4726 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1099 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4116 -DE/DX = 0.0 ! ! R5 R(3,8) 1.395 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3678 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3722 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3769 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3635 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3988 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4377 -DE/DX = 0.0001 ! ! R16 R(12,13) 1.4304 -DE/DX = -0.0001 ! ! R17 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0898 -DE/DX = 0.0 ! ! A1 A(1,2,3) 125.018 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.4412 -DE/DX = 0.0 ! ! A3 A(3,2,17) 114.5278 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.9169 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.0657 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9994 -DE/DX = 0.0 ! ! A7 A(3,4,5) 116.6624 -DE/DX = 0.0 ! ! A8 A(3,4,16) 120.337 -DE/DX = 0.0 ! ! A9 A(5,4,16) 123.0003 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0663 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.511 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.4065 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.2404 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8142 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9311 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.4086 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.448 -DE/DX = 0.0 ! ! A18 A(8,7,10) 122.1423 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.6123 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.03 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3565 -DE/DX = 0.0 ! ! A22 A(6,11,12) 106.1349 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4901 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1248 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2321 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.6649 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5719 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6611 -DE/DX = 0.0 ! ! A29 A(5,13,12) 106.164 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 9.0 -DE/DX = -0.0023 ! ! D2 D(1,2,3,8) -172.524 -DE/DX = -0.0017 ! ! D3 D(17,2,3,4) -172.3156 -DE/DX = -0.0003 ! ! D4 D(17,2,3,8) 6.1604 -DE/DX = 0.0003 ! ! D5 D(2,3,4,5) 179.4301 -DE/DX = 0.0003 ! ! D6 D(2,3,4,16) -0.7487 -DE/DX = 0.0004 ! ! D7 D(8,3,4,5) 0.9841 -DE/DX = -0.0003 ! ! D8 D(8,3,4,16) -179.1947 -DE/DX = -0.0002 ! ! D9 D(2,3,8,7) -179.741 -DE/DX = -0.0003 ! ! D10 D(2,3,8,9) 0.6464 -DE/DX = -0.0004 ! ! D11 D(4,3,8,7) -1.282 -DE/DX = 0.0003 ! ! D12 D(4,3,8,9) 179.1055 -DE/DX = 0.0003 ! ! D13 D(3,4,5,6) -0.2098 -DE/DX = 0.0001 ! ! D14 D(3,4,5,13) -178.5864 -DE/DX = 0.0001 ! ! D15 D(16,4,5,6) 179.9742 -DE/DX = 0.0001 ! ! D16 D(16,4,5,13) 1.5976 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -0.3123 -DE/DX = 0.0 ! ! D18 D(4,5,6,11) -179.0375 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.341 -DE/DX = 0.0001 ! ! D20 D(13,5,6,11) -0.3842 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -175.0752 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 6.3833 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.0574 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.5775 -DE/DX = -0.0001 ! ! D25 D(11,6,7,8) 178.5368 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.0981 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -5.7557 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 175.6113 -DE/DX = -0.0001 ! ! D29 D(6,7,8,3) 0.7269 -DE/DX = -0.0001 ! ! D30 D(6,7,8,9) -179.6618 -DE/DX = -0.0001 ! ! D31 D(10,7,8,3) -179.641 -DE/DX = -0.0001 ! ! D32 D(10,7,8,9) -0.0297 -DE/DX = 0.0 ! ! D33 D(6,11,12,13) 9.5878 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -109.2748 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 128.3986 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -9.8066 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 108.7085 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -128.3988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01207071 RMS(Int)= 0.01111599 Iteration 2 RMS(Cart)= 0.00044381 RMS(Int)= 0.01110861 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.01110861 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01110861 Iteration 1 RMS(Cart)= 0.00515611 RMS(Int)= 0.00472742 Iteration 2 RMS(Cart)= 0.00220312 RMS(Int)= 0.00527336 Iteration 3 RMS(Cart)= 0.00094008 RMS(Int)= 0.00578419 Iteration 4 RMS(Cart)= 0.00040093 RMS(Int)= 0.00603885 Iteration 5 RMS(Cart)= 0.00017095 RMS(Int)= 0.00615312 Iteration 6 RMS(Cart)= 0.00007289 RMS(Int)= 0.00620280 Iteration 7 RMS(Cart)= 0.00003108 RMS(Int)= 0.00622415 Iteration 8 RMS(Cart)= 0.00001325 RMS(Int)= 0.00623329 Iteration 9 RMS(Cart)= 0.00000565 RMS(Int)= 0.00623719 Iteration 10 RMS(Cart)= 0.00000241 RMS(Int)= 0.00623885 Iteration 11 RMS(Cart)= 0.00000103 RMS(Int)= 0.00623956 Iteration 12 RMS(Cart)= 0.00000044 RMS(Int)= 0.00623986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.019059 -0.201687 0.019589 2 6 0 0.002184 0.038976 1.207336 3 6 0 1.206151 -0.012293 2.053809 4 6 0 2.486483 0.017910 1.459673 5 6 0 3.558641 0.006079 2.308788 6 6 0 3.405455 -0.019508 3.694607 7 6 0 2.167145 -0.024793 4.296117 8 6 0 1.060066 -0.008454 3.441294 9 1 0 0.062167 -0.001364 3.864795 10 1 0 2.062788 -0.032435 5.372634 11 8 0 4.629179 -0.003691 4.295469 12 6 0 5.595747 -0.105249 3.235844 13 8 0 4.894745 0.049088 1.998742 14 1 0 6.065939 -1.092470 3.272520 15 1 0 6.329138 0.693850 3.341984 16 1 0 2.588296 0.043042 0.383059 17 1 0 -0.946707 0.165975 1.769026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212070 0.000000 3 C 2.382239 1.472645 0.000000 4 C 2.898242 2.497171 1.411793 0.000000 5 C 4.252474 3.723260 2.366339 1.367721 0.000000 6 C 5.026554 4.215708 2.743940 2.416783 1.394495 7 C 4.806191 3.772491 2.439592 2.854683 2.426251 8 C 3.593038 2.472233 1.395159 2.441758 2.743293 9 H 3.851278 2.658442 2.142076 3.415010 3.827080 10 H 5.746115 4.647677 3.427657 3.936156 3.409724 11 O 6.318898 5.563046 4.091727 3.554343 2.256779 12 C 6.471449 5.951773 4.546911 3.582943 2.240899 13 O 5.303339 4.956166 3.689515 2.468054 1.372279 14 H 6.957173 6.504943 5.125386 4.163156 2.902091 15 H 7.220797 6.709391 5.329449 4.331973 3.035816 16 H 2.643918 2.714300 2.169053 1.081709 2.156703 17 H 2.014011 1.109964 2.178917 3.450278 4.540382 6 7 8 9 10 6 C 0.000000 7 C 1.376682 0.000000 8 C 2.359055 1.398790 0.000000 9 H 3.347666 2.148841 1.084069 0.000000 10 H 2.149116 1.081591 2.176259 2.505400 0.000000 11 O 1.363373 2.462125 3.669905 4.587274 2.783428 12 C 2.239463 3.589703 4.541363 5.570178 4.129525 13 O 2.258018 3.566958 4.097441 5.180589 4.405652 14 H 2.899583 4.169926 5.124680 6.130790 4.643207 15 H 3.030040 4.330012 5.316598 6.327051 4.780458 16 H 3.411453 3.936241 3.419202 4.301835 5.017740 17 H 4.762728 4.014804 2.618023 2.331968 4.699193 11 12 13 14 15 11 O 0.000000 12 C 1.437836 0.000000 13 O 2.312632 1.430261 0.000000 14 H 2.072715 1.094089 2.073008 0.000000 15 H 2.070159 1.089810 2.068212 1.806942 0.000000 16 H 4.412975 4.147908 2.816057 4.661800 4.813802 17 H 6.123905 6.710352 5.847135 7.281578 7.462625 16 17 16 H 0.000000 17 H 3.798982 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8912215 0.7482475 0.5977862 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6945117247 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.11D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.61D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.004659 -0.044927 0.004367 Rot= 0.999996 0.002454 -0.000321 -0.001086 Ang= 0.31 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(RB3LYP) = -534.266206317 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000873960 0.008216175 -0.001521584 2 6 -0.002190997 -0.020663071 0.002742196 3 6 0.001619876 0.011444824 -0.000044717 4 6 -0.000338700 -0.003077113 -0.000306625 5 6 0.000151505 -0.000234341 0.000124342 6 6 0.000041128 -0.000013992 -0.000158755 7 6 -0.000165006 -0.000440199 -0.000058811 8 6 -0.000306869 -0.000202378 -0.000051466 9 1 -0.000007856 0.000147402 0.000040033 10 1 -0.000035147 -0.000074371 -0.000005025 11 8 0.000120524 0.000004655 0.000089565 12 6 -0.000038918 0.000173491 0.000004051 13 8 0.000081777 0.000078373 -0.000084611 14 1 -0.000054887 -0.000026109 -0.000002098 15 1 0.000036154 -0.000030992 -0.000023786 16 1 0.000126961 -0.000139145 -0.000018568 17 1 0.000086495 0.004836791 -0.000724142 ------------------------------------------------------------------- Cartesian Forces: Max 0.020663071 RMS 0.003645331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008647946 RMS 0.001450475 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 3 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01133 0.01505 0.02063 0.02113 0.02165 Eigenvalues --- 0.02245 0.02251 0.02276 0.02312 0.02965 Eigenvalues --- 0.04744 0.07646 0.09689 0.10152 0.11932 Eigenvalues --- 0.15686 0.15987 0.16002 0.16040 0.20476 Eigenvalues --- 0.22163 0.22412 0.23563 0.24129 0.24886 Eigenvalues --- 0.24958 0.28998 0.32615 0.34368 0.34789 Eigenvalues --- 0.35472 0.35512 0.35796 0.35803 0.36842 Eigenvalues --- 0.41291 0.42119 0.44501 0.45797 0.46493 Eigenvalues --- 0.48733 0.50253 0.51066 0.987911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06401854D-03 EMin= 1.13321363D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02136716 RMS(Int)= 0.00121517 Iteration 2 RMS(Cart)= 0.00113848 RMS(Int)= 0.00032566 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00032566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032566 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29048 -0.00016 0.00000 -0.00088 -0.00088 2.28960 R2 2.78290 0.00046 0.00000 0.00114 0.00114 2.78404 R3 2.09753 0.00011 0.00000 0.00008 0.00008 2.09760 R4 2.66790 -0.00005 0.00000 -0.00028 -0.00028 2.66763 R5 2.63647 -0.00013 0.00000 -0.00053 -0.00052 2.63595 R6 2.58462 0.00010 0.00000 0.00049 0.00049 2.58511 R7 2.04413 0.00003 0.00000 0.00001 0.00001 2.04414 R8 2.63521 -0.00002 0.00000 -0.00007 -0.00007 2.63514 R9 2.59323 0.00004 0.00000 -0.00048 -0.00048 2.59275 R10 2.60155 0.00025 0.00000 0.00024 0.00023 2.60179 R11 2.57640 0.00013 0.00000 0.00055 0.00055 2.57695 R12 2.64333 -0.00006 0.00000 0.00014 0.00014 2.64347 R13 2.04391 -0.00000 0.00000 -0.00001 -0.00001 2.04390 R14 2.04859 0.00002 0.00000 0.00001 0.00001 2.04861 R15 2.71712 0.00003 0.00000 -0.00086 -0.00086 2.71626 R16 2.70280 -0.00001 0.00000 0.00055 0.00055 2.70335 R17 2.06753 0.00000 0.00000 0.00012 0.00012 2.06765 R18 2.05944 -0.00000 0.00000 0.00007 0.00007 2.05951 A1 2.17813 0.00122 0.00000 0.00494 0.00321 2.18134 A2 2.09859 -0.00027 0.00000 0.00426 0.00252 2.10111 A3 1.99547 0.00080 0.00000 0.00591 0.00418 1.99965 A4 2.09299 0.00004 0.00000 -0.00012 -0.00014 2.09285 A5 2.07823 -0.00024 0.00000 -0.00034 -0.00036 2.07787 A6 2.10997 0.00029 0.00000 0.00117 0.00115 2.11112 A7 2.03695 -0.00008 0.00000 -0.00043 -0.00043 2.03652 A8 2.09984 0.00017 0.00000 0.00112 0.00111 2.10096 A9 2.14637 -0.00009 0.00000 -0.00070 -0.00070 2.14567 A10 2.13059 -0.00008 0.00000 -0.00030 -0.00030 2.13028 A11 2.24298 -0.00001 0.00000 -0.00017 -0.00017 2.24282 A12 1.90928 0.00008 0.00000 0.00044 0.00044 1.90972 A13 2.13304 0.00002 0.00000 0.00024 0.00024 2.13328 A14 1.91682 -0.00004 0.00000 -0.00033 -0.00033 1.91650 A15 2.23298 0.00003 0.00000 0.00002 0.00002 2.23300 A16 2.03180 0.00006 0.00000 0.00018 0.00017 2.03197 A17 2.11963 0.00001 0.00000 0.00018 0.00018 2.11981 A18 2.13172 -0.00007 0.00000 -0.00039 -0.00039 2.13133 A19 2.12334 -0.00019 0.00000 -0.00089 -0.00089 2.12245 A20 2.07706 0.00013 0.00000 0.00079 0.00079 2.07785 A21 2.08275 0.00006 0.00000 0.00007 0.00007 2.08282 A22 1.85227 -0.00004 0.00000 -0.00008 -0.00008 1.85219 A23 1.87584 0.00008 0.00000 0.00030 0.00030 1.87613 A24 1.90491 -0.00008 0.00000 0.00013 0.00013 1.90504 A25 1.90585 0.00006 0.00000 0.00072 0.00072 1.90657 A26 1.91452 -0.00006 0.00000 -0.00062 -0.00062 1.91390 A27 1.91234 0.00000 0.00000 -0.00008 -0.00008 1.91226 A28 1.94889 0.00001 0.00000 -0.00041 -0.00041 1.94849 A29 1.85292 -0.00007 0.00000 -0.00052 -0.00052 1.85240 D1 0.31416 -0.00865 0.00000 0.00000 -0.00000 0.31416 D2 -2.89472 -0.00714 0.00000 0.01196 0.01195 -2.88277 D3 -2.98671 0.00391 0.00000 0.10898 0.10902 -2.87769 D4 0.08760 0.00542 0.00000 0.12094 0.12097 0.20857 D5 3.10953 0.00093 0.00000 0.00856 0.00856 3.11809 D6 -0.03811 0.00093 0.00000 0.00581 0.00580 -0.03230 D7 0.03646 -0.00059 0.00000 -0.00357 -0.00356 0.03290 D8 -3.11117 -0.00059 0.00000 -0.00632 -0.00632 -3.11749 D9 -3.11564 -0.00104 0.00000 -0.01581 -0.01581 -3.13145 D10 0.03542 -0.00100 0.00000 -0.01292 -0.01292 0.02251 D11 -0.04200 0.00047 0.00000 -0.00378 -0.00378 -0.04578 D12 3.10906 0.00052 0.00000 -0.00089 -0.00089 3.10817 D13 -0.01207 0.00033 0.00000 0.00645 0.00645 -0.00562 D14 -3.12294 0.00024 0.00000 0.00802 0.00801 -3.11493 D15 3.13574 0.00033 0.00000 0.00928 0.00928 -3.13817 D16 0.02487 0.00024 0.00000 0.01084 0.01084 0.03571 D17 -0.00831 0.00007 0.00000 -0.00204 -0.00204 -0.01035 D18 -3.12393 -0.00005 0.00000 0.00065 0.00065 -3.12328 D19 3.10779 0.00015 0.00000 -0.00334 -0.00334 3.10445 D20 -0.00782 0.00003 0.00000 -0.00065 -0.00065 -0.00848 D21 -3.05582 0.00002 0.00000 -0.00038 -0.00038 -3.05620 D22 0.11337 -0.00006 0.00000 0.00103 0.00104 0.11441 D23 0.00432 -0.00021 0.00000 -0.00529 -0.00529 -0.00097 D24 -3.12826 -0.00022 0.00000 -0.00162 -0.00162 -3.12987 D25 3.11492 -0.00007 0.00000 -0.00850 -0.00850 3.10642 D26 -0.01765 -0.00008 0.00000 -0.00483 -0.00483 -0.02248 D27 -0.10065 0.00002 0.00000 -0.00009 -0.00009 -0.10074 D28 3.06881 -0.00011 0.00000 0.00279 0.00279 3.07160 D29 0.02053 -0.00007 0.00000 0.00805 0.00805 0.02858 D30 -3.13057 -0.00011 0.00000 0.00515 0.00515 -3.12541 D31 -3.13015 -0.00006 0.00000 0.00435 0.00435 -3.12580 D32 0.00194 -0.00010 0.00000 0.00146 0.00146 0.00340 D33 0.16872 -0.00005 0.00000 0.00076 0.00076 0.16947 D34 -1.90648 0.00003 0.00000 0.00126 0.00126 -1.90522 D35 2.24184 0.00003 0.00000 0.00122 0.00122 2.24306 D36 -0.17321 0.00007 0.00000 -0.00112 -0.00112 -0.17432 D37 1.89581 -0.00002 0.00000 -0.00113 -0.00114 1.89467 D38 -2.24215 -0.00005 0.00000 -0.00210 -0.00210 -2.24425 Item Value Threshold Converged? Maximum Force 0.005071 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.166766 0.001800 NO RMS Displacement 0.021395 0.001200 NO Predicted change in Energy=-5.473693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.023999 -0.234167 0.024726 2 6 0 0.000555 0.018040 1.209536 3 6 0 1.205783 -0.018358 2.056038 4 6 0 2.485359 0.012288 1.460645 5 6 0 3.558191 0.004231 2.309372 6 6 0 3.405419 -0.025701 3.695113 7 6 0 2.167303 -0.036970 4.297225 8 6 0 1.059579 -0.015528 3.443233 9 1 0 0.061967 -0.007934 3.867421 10 1 0 2.063283 -0.049428 5.373724 11 8 0 4.629589 -0.003802 4.295537 12 6 0 5.595830 -0.096906 3.235456 13 8 0 4.893535 0.057073 1.998703 14 1 0 6.071268 -1.081810 3.268618 15 1 0 6.325497 0.705439 3.343148 16 1 0 2.587332 0.032287 0.383936 17 1 0 -0.938132 0.254224 1.752853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211605 0.000000 3 C 2.384358 1.473249 0.000000 4 C 2.901635 2.497467 1.411647 0.000000 5 C 4.255412 3.723789 2.366118 1.367980 0.000000 6 C 5.027535 4.215815 2.743177 2.416774 1.394458 7 C 4.805719 3.772485 2.438809 2.854780 2.426484 8 C 3.592790 2.472258 1.394882 2.442187 2.743920 9 H 3.850309 2.658721 2.142320 3.415525 3.827695 10 H 5.744794 4.647565 3.426852 3.936260 3.409968 11 O 6.320504 5.563437 4.091212 3.554517 2.256725 12 C 6.473802 5.951862 4.546396 3.582863 2.240498 13 O 5.306935 4.956366 3.688970 2.467960 1.372025 14 H 6.956552 6.504079 5.125839 4.162278 2.900895 15 H 7.225710 6.710418 5.328415 4.332543 3.036176 16 H 2.649355 2.715370 2.169601 1.081712 2.156538 17 H 2.015090 1.110005 2.182337 3.444447 4.537525 6 7 8 9 10 6 C 0.000000 7 C 1.376806 0.000000 8 C 2.359346 1.398862 0.000000 9 H 3.347936 2.148957 1.084077 0.000000 10 H 2.149332 1.081585 2.176089 2.505182 0.000000 11 O 1.363665 2.462509 3.670358 4.587643 2.783971 12 C 2.239254 3.589672 4.541737 5.570542 4.129568 13 O 2.258129 3.567126 4.097702 5.180771 4.405955 14 H 2.898968 4.170211 5.126839 6.133797 4.643406 15 H 3.030726 4.330359 5.315985 6.325786 4.781164 16 H 3.411234 3.936375 3.419885 4.302761 5.017896 17 H 4.766253 4.025214 2.630779 2.353789 4.712898 11 12 13 14 15 11 O 0.000000 12 C 1.437381 0.000000 13 O 2.312752 1.430554 0.000000 14 H 2.072463 1.094155 2.072870 0.000000 15 H 2.070307 1.089848 2.068435 1.806778 0.000000 16 H 4.412792 4.147157 2.815432 4.658370 4.814970 17 H 6.126282 6.709252 5.840176 7.294808 7.449358 16 17 16 H 0.000000 17 H 3.788415 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8916165 0.7478030 0.5977114 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6496140517 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.10D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.64D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.004591 -0.035446 0.005100 Rot= 0.999998 0.000734 -0.000313 -0.001772 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.266758601 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000860844 0.004264334 -0.000699268 2 6 -0.001371550 -0.008212556 0.001039056 3 6 0.000734745 0.007487221 -0.000190073 4 6 -0.000340478 -0.003586607 -0.000233019 5 6 -0.000103721 0.000024658 0.000226516 6 6 0.000019286 0.000029798 -0.000187365 7 6 -0.000101845 0.000096969 -0.000057953 8 6 -0.000069235 -0.000286306 0.000101362 9 1 0.000004338 -0.000038997 0.000008165 10 1 0.000006411 0.000021095 0.000008118 11 8 0.000009475 0.000005594 0.000144734 12 6 0.000165713 -0.000016332 -0.000153622 13 8 0.000171511 0.000008021 0.000017648 14 1 -0.000056745 -0.000008203 0.000003633 15 1 -0.000026471 -0.000011729 0.000003834 16 1 0.000053706 0.000008115 -0.000004642 17 1 0.000044016 0.000214923 -0.000027125 ------------------------------------------------------------------- Cartesian Forces: Max 0.008212556 RMS 0.001770507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004759711 RMS 0.000684003 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 3 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.52D-04 DEPred=-5.47D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 4.2426D-01 5.0095D-01 Trust test= 1.01D+00 RLast= 1.67D-01 DXMaxT set to 4.24D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01129 0.01498 0.02062 0.02113 0.02165 Eigenvalues --- 0.02245 0.02252 0.02275 0.02313 0.02973 Eigenvalues --- 0.04667 0.07642 0.09686 0.10155 0.11935 Eigenvalues --- 0.15686 0.15989 0.16001 0.16042 0.20477 Eigenvalues --- 0.22177 0.22408 0.23566 0.24129 0.24890 Eigenvalues --- 0.24976 0.28997 0.32616 0.34368 0.34789 Eigenvalues --- 0.35464 0.35511 0.35796 0.35803 0.36841 Eigenvalues --- 0.41289 0.42123 0.44500 0.45796 0.46495 Eigenvalues --- 0.48732 0.50250 0.51064 0.987901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86542223D-06 EMin= 1.12881513D-02 Quartic linear search produced a step of 0.04601. Iteration 1 RMS(Cart)= 0.00174227 RMS(Int)= 0.00001598 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00001556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001556 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28960 -0.00022 -0.00004 -0.00031 -0.00035 2.28926 R2 2.78404 0.00011 0.00005 0.00041 0.00046 2.78450 R3 2.09760 -0.00000 0.00000 -0.00002 -0.00002 2.09758 R4 2.66763 -0.00020 -0.00001 -0.00047 -0.00048 2.66715 R5 2.63595 0.00004 -0.00002 0.00009 0.00007 2.63601 R6 2.58511 0.00011 0.00002 0.00018 0.00020 2.58531 R7 2.04414 0.00001 0.00000 0.00002 0.00002 2.04416 R8 2.63514 -0.00011 -0.00000 -0.00024 -0.00025 2.63490 R9 2.59275 0.00017 -0.00002 0.00042 0.00039 2.59314 R10 2.60179 0.00010 0.00001 0.00014 0.00015 2.60193 R11 2.57695 0.00011 0.00003 0.00013 0.00016 2.57711 R12 2.64347 -0.00004 0.00001 -0.00006 -0.00006 2.64341 R13 2.04390 0.00001 -0.00000 0.00003 0.00003 2.04393 R14 2.04861 -0.00000 0.00000 -0.00001 -0.00001 2.04859 R15 2.71626 0.00013 -0.00004 0.00052 0.00048 2.71674 R16 2.70335 -0.00005 0.00003 -0.00037 -0.00035 2.70301 R17 2.06765 -0.00002 0.00001 -0.00003 -0.00003 2.06762 R18 2.05951 -0.00003 0.00000 -0.00010 -0.00010 2.05941 A1 2.18134 -0.00006 0.00015 -0.00069 -0.00062 2.18071 A2 2.10111 0.00014 0.00012 0.00068 0.00071 2.10182 A3 1.99965 0.00011 0.00019 0.00000 0.00011 1.99976 A4 2.09285 -0.00010 -0.00001 -0.00043 -0.00044 2.09241 A5 2.07787 0.00003 -0.00002 0.00029 0.00027 2.07814 A6 2.11112 0.00014 0.00005 0.00032 0.00037 2.11149 A7 2.03652 -0.00004 -0.00002 -0.00013 -0.00015 2.03637 A8 2.10096 0.00008 0.00005 0.00039 0.00044 2.10140 A9 2.14567 -0.00003 -0.00003 -0.00025 -0.00029 2.14539 A10 2.13028 0.00001 -0.00001 0.00014 0.00013 2.13041 A11 2.24282 -0.00001 -0.00001 -0.00003 -0.00004 2.24278 A12 1.90972 0.00001 0.00002 -0.00009 -0.00007 1.90965 A13 2.13328 -0.00001 0.00001 -0.00016 -0.00015 2.13313 A14 1.91650 0.00001 -0.00002 0.00012 0.00011 1.91660 A15 2.23300 0.00001 0.00000 0.00007 0.00007 2.23306 A16 2.03197 0.00003 0.00001 0.00017 0.00018 2.03214 A17 2.11981 -0.00002 0.00001 -0.00010 -0.00009 2.11972 A18 2.13133 -0.00001 -0.00002 -0.00005 -0.00007 2.13126 A19 2.12245 -0.00009 -0.00004 -0.00022 -0.00026 2.12219 A20 2.07785 0.00006 0.00004 0.00022 0.00026 2.07810 A21 2.08282 0.00003 0.00000 0.00002 0.00002 2.08284 A22 1.85219 -0.00001 -0.00000 -0.00028 -0.00029 1.85190 A23 1.87613 -0.00002 0.00001 -0.00006 -0.00005 1.87608 A24 1.90504 -0.00003 0.00001 -0.00035 -0.00034 1.90470 A25 1.90657 0.00001 0.00003 -0.00022 -0.00019 1.90638 A26 1.91390 -0.00001 -0.00003 0.00018 0.00016 1.91405 A27 1.91226 0.00002 -0.00000 0.00006 0.00005 1.91231 A28 1.94849 0.00003 -0.00002 0.00037 0.00035 1.94884 A29 1.85240 0.00001 -0.00002 -0.00003 -0.00006 1.85235 D1 0.31416 -0.00476 -0.00000 0.00000 0.00000 0.31416 D2 -2.88277 -0.00349 0.00055 0.00378 0.00433 -2.87844 D3 -2.87769 -0.00043 0.00502 -0.00008 0.00493 -2.87276 D4 0.20857 0.00084 0.00557 0.00370 0.00926 0.21783 D5 3.11809 0.00068 0.00039 0.00144 0.00183 3.11992 D6 -0.03230 0.00077 0.00027 0.00194 0.00221 -0.03010 D7 0.03290 -0.00062 -0.00016 -0.00241 -0.00258 0.03032 D8 -3.11749 -0.00053 -0.00029 -0.00191 -0.00220 -3.11970 D9 -3.13145 -0.00061 -0.00073 -0.00012 -0.00085 -3.13230 D10 0.02251 -0.00073 -0.00059 -0.00148 -0.00207 0.02043 D11 -0.04578 0.00067 -0.00017 0.00367 0.00350 -0.04228 D12 3.10817 0.00055 -0.00004 0.00232 0.00228 3.11045 D13 -0.00562 0.00025 0.00030 0.00046 0.00075 -0.00487 D14 -3.11493 0.00016 0.00037 -0.00039 -0.00002 -3.11495 D15 -3.13817 0.00015 0.00043 -0.00006 0.00037 -3.13780 D16 0.03571 0.00007 0.00050 -0.00091 -0.00041 0.03530 D17 -0.01035 0.00010 -0.00009 0.00036 0.00026 -0.01009 D18 -3.12328 -0.00004 0.00003 -0.00057 -0.00054 -3.12382 D19 3.10445 0.00017 -0.00015 0.00106 0.00091 3.10536 D20 -0.00848 0.00003 -0.00003 0.00013 0.00010 -0.00838 D21 -3.05620 0.00005 -0.00002 0.00173 0.00171 -3.05449 D22 0.11441 -0.00003 0.00005 0.00096 0.00101 0.11542 D23 -0.00097 -0.00007 -0.00024 0.00075 0.00051 -0.00046 D24 -3.12987 -0.00019 -0.00007 -0.00064 -0.00071 -3.13058 D25 3.10642 0.00009 -0.00039 0.00186 0.00147 3.10789 D26 -0.02248 -0.00003 -0.00022 0.00047 0.00025 -0.02223 D27 -0.10074 -0.00001 -0.00000 -0.00111 -0.00112 -0.10186 D28 3.07160 -0.00016 0.00013 -0.00211 -0.00198 3.06962 D29 0.02858 -0.00031 0.00037 -0.00274 -0.00237 0.02621 D30 -3.12541 -0.00019 0.00024 -0.00138 -0.00114 -3.12656 D31 -3.12580 -0.00019 0.00020 -0.00134 -0.00114 -3.12694 D32 0.00340 -0.00007 0.00007 0.00001 0.00008 0.00348 D33 0.16947 -0.00001 0.00003 0.00169 0.00173 0.17120 D34 -1.90522 0.00003 0.00006 0.00170 0.00176 -1.90347 D35 2.24306 0.00001 0.00006 0.00160 0.00166 2.24472 D36 -0.17432 0.00003 -0.00005 -0.00163 -0.00168 -0.17600 D37 1.89467 -0.00003 -0.00005 -0.00198 -0.00203 1.89264 D38 -2.24425 0.00001 -0.00010 -0.00136 -0.00145 -2.24570 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.007629 0.001800 NO RMS Displacement 0.001743 0.001200 NO Predicted change in Energy=-2.452456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.022796 -0.238203 0.025358 2 6 0 0.000522 0.016684 1.209432 3 6 0 1.205762 -0.016973 2.056451 4 6 0 2.484975 0.013368 1.460863 5 6 0 3.557954 0.005738 2.309578 6 6 0 3.405488 -0.024379 3.695217 7 6 0 2.167337 -0.036580 4.297416 8 6 0 1.059434 -0.016533 3.443671 9 1 0 0.061893 -0.010798 3.868037 10 1 0 2.063474 -0.049828 5.373935 11 8 0 4.629798 -0.002659 4.295555 12 6 0 5.595762 -0.097250 3.235007 13 8 0 4.893466 0.058406 1.998678 14 1 0 6.069137 -1.083135 3.268017 15 1 0 6.326774 0.703773 3.342880 16 1 0 2.587174 0.033175 0.384162 17 1 0 -0.937797 0.258174 1.751028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211422 0.000000 3 C 2.384038 1.473492 0.000000 4 C 2.900496 2.497145 1.411393 0.000000 5 C 4.254286 3.723677 2.365882 1.368087 0.000000 6 C 5.026602 4.215995 2.743065 2.416839 1.394328 7 C 4.804979 3.772741 2.438634 2.854720 2.426337 8 C 3.592385 2.472696 1.394917 2.442251 2.743951 9 H 3.850334 2.659456 2.142503 3.415611 3.827730 10 H 5.744153 4.647934 3.426727 3.936216 3.409816 11 O 6.319549 5.563698 4.091188 3.554716 2.256773 12 C 6.472242 5.951693 4.546157 3.582851 2.240465 13 O 5.305809 4.956365 3.688927 2.468219 1.372233 14 H 6.952727 6.501959 5.124160 4.161051 2.900050 15 H 7.225671 6.711570 5.329085 4.333367 3.036664 16 H 2.648458 2.715163 2.169646 1.081722 2.156477 17 H 2.015330 1.109994 2.182620 3.443761 4.537343 6 7 8 9 10 6 C 0.000000 7 C 1.376885 0.000000 8 C 2.359514 1.398832 0.000000 9 H 3.348086 2.148935 1.084070 0.000000 10 H 2.149359 1.081599 2.176034 2.505111 0.000000 11 O 1.363749 2.462696 3.670613 4.587875 2.784088 12 C 2.239286 3.589776 4.541842 5.570629 4.129688 13 O 2.258136 3.567212 4.097978 5.181061 4.406011 14 H 2.898015 4.168812 5.125000 6.131632 4.641977 15 H 3.031214 4.331303 5.317318 6.327333 4.782136 16 H 3.411164 3.936329 3.420096 4.303065 5.017867 17 H 4.766952 4.026515 2.632382 2.356577 4.714653 11 12 13 14 15 11 O 0.000000 12 C 1.437636 0.000000 13 O 2.312767 1.430370 0.000000 14 H 2.072429 1.094140 2.072810 0.000000 15 H 2.070354 1.089795 2.068272 1.806937 0.000000 16 H 4.412776 4.146798 2.815366 4.656913 4.815426 17 H 6.127052 6.709390 5.839937 7.293661 7.450271 16 17 16 H 0.000000 17 H 3.787396 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8908648 0.7479429 0.5978057 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6564471599 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.09D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.65D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000035 -0.003165 0.000291 Rot= 1.000000 0.000168 -0.000008 -0.000163 Ang= 0.03 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(RB3LYP) = -534.266761269 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000726911 0.004077822 -0.000889222 2 6 -0.001108047 -0.007612291 0.001219839 3 6 0.000463624 0.006969677 -0.000191698 4 6 -0.000120205 -0.003449984 -0.000183845 5 6 -0.000004002 -0.000019353 0.000128106 6 6 -0.000003297 0.000006981 -0.000111535 7 6 -0.000065705 -0.000006770 -0.000015799 8 6 -0.000001067 0.000001963 0.000056690 9 1 0.000000255 -0.000016184 -0.000004433 10 1 0.000007821 0.000009337 0.000002633 11 8 0.000012151 0.000030434 0.000056186 12 6 0.000068551 0.000004660 -0.000020728 13 8 0.000040873 0.000025561 -0.000023411 14 1 -0.000025592 -0.000012995 -0.000008772 15 1 0.000003006 -0.000016838 0.000002266 16 1 0.000018576 0.000009826 0.000004977 17 1 -0.000013853 -0.000001845 -0.000021253 ------------------------------------------------------------------- Cartesian Forces: Max 0.007612291 RMS 0.001653525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004568041 RMS 0.000653740 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 3 out of 41 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 1 2 3 DE= -2.67D-06 DEPred=-2.45D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 7.1352D-01 4.3971D-02 Trust test= 1.09D+00 RLast= 1.47D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 Eigenvalues --- 0.01010 0.01649 0.02050 0.02124 0.02158 Eigenvalues --- 0.02244 0.02254 0.02281 0.02329 0.02864 Eigenvalues --- 0.04693 0.07643 0.09692 0.10153 0.11936 Eigenvalues --- 0.15693 0.15936 0.16002 0.16086 0.20481 Eigenvalues --- 0.22180 0.22367 0.23520 0.24128 0.24887 Eigenvalues --- 0.24938 0.28989 0.32616 0.34353 0.34734 Eigenvalues --- 0.35230 0.35508 0.35798 0.35803 0.36778 Eigenvalues --- 0.41116 0.42028 0.44213 0.45792 0.46441 Eigenvalues --- 0.48714 0.49719 0.50914 0.988691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.55815441D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13143 -0.13143 Iteration 1 RMS(Cart)= 0.00059258 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28926 -0.00000 -0.00005 0.00000 -0.00004 2.28921 R2 2.78450 0.00006 0.00006 0.00020 0.00026 2.78476 R3 2.09758 0.00000 -0.00000 0.00001 0.00000 2.09759 R4 2.66715 -0.00007 -0.00006 -0.00011 -0.00017 2.66698 R5 2.63601 0.00002 0.00001 0.00005 0.00005 2.63607 R6 2.58531 0.00006 0.00003 0.00009 0.00012 2.58543 R7 2.04416 -0.00000 0.00000 -0.00001 -0.00001 2.04415 R8 2.63490 -0.00006 -0.00003 -0.00014 -0.00017 2.63472 R9 2.59314 0.00005 0.00005 0.00011 0.00016 2.59331 R10 2.60193 0.00006 0.00002 0.00008 0.00010 2.60203 R11 2.57711 0.00006 0.00002 0.00008 0.00010 2.57721 R12 2.64341 -0.00003 -0.00001 -0.00005 -0.00006 2.64335 R13 2.04393 0.00000 0.00000 0.00000 0.00001 2.04393 R14 2.04859 -0.00000 -0.00000 -0.00001 -0.00001 2.04859 R15 2.71674 0.00005 0.00006 0.00016 0.00022 2.71696 R16 2.70301 0.00000 -0.00005 -0.00004 -0.00008 2.70292 R17 2.06762 0.00000 -0.00000 0.00001 0.00000 2.06763 R18 2.05941 -0.00001 -0.00001 -0.00003 -0.00004 2.05937 A1 2.18071 0.00006 -0.00008 0.00007 -0.00001 2.18070 A2 2.10182 0.00002 0.00009 -0.00022 -0.00013 2.10169 A3 1.99976 0.00008 0.00001 0.00014 0.00015 1.99992 A4 2.09241 -0.00002 -0.00006 -0.00007 -0.00013 2.09229 A5 2.07814 0.00000 0.00004 0.00002 0.00005 2.07819 A6 2.11149 0.00007 0.00005 0.00003 0.00007 2.11156 A7 2.03637 -0.00002 -0.00002 -0.00001 -0.00003 2.03634 A8 2.10140 0.00003 0.00006 0.00010 0.00016 2.10156 A9 2.14539 -0.00001 -0.00004 -0.00010 -0.00013 2.14525 A10 2.13041 -0.00000 0.00002 0.00001 0.00003 2.13044 A11 2.24278 -0.00002 -0.00001 -0.00002 -0.00003 2.24275 A12 1.90965 0.00002 -0.00001 0.00001 0.00000 1.90965 A13 2.13313 0.00001 -0.00002 -0.00002 -0.00004 2.13309 A14 1.91660 0.00000 0.00001 -0.00001 0.00001 1.91661 A15 2.23306 -0.00000 0.00001 0.00003 0.00004 2.23310 A16 2.03214 0.00001 0.00002 0.00003 0.00005 2.03219 A17 2.11972 -0.00001 -0.00001 -0.00006 -0.00007 2.11965 A18 2.13126 0.00000 -0.00001 0.00003 0.00002 2.13128 A19 2.12219 -0.00004 -0.00003 -0.00004 -0.00008 2.12211 A20 2.07810 0.00002 0.00003 0.00000 0.00003 2.07814 A21 2.08284 0.00002 0.00000 0.00004 0.00004 2.08289 A22 1.85190 -0.00001 -0.00004 -0.00008 -0.00012 1.85179 A23 1.87608 -0.00001 -0.00001 -0.00010 -0.00011 1.87598 A24 1.90470 -0.00002 -0.00004 -0.00008 -0.00013 1.90457 A25 1.90638 0.00002 -0.00002 0.00007 0.00005 1.90643 A26 1.91405 -0.00002 0.00002 -0.00012 -0.00010 1.91396 A27 1.91231 0.00002 0.00001 0.00015 0.00015 1.91246 A28 1.94884 0.00001 0.00005 0.00008 0.00012 1.94896 A29 1.85235 -0.00000 -0.00001 -0.00006 -0.00007 1.85228 D1 0.31416 -0.00457 0.00000 0.00000 0.00000 0.31416 D2 -2.87844 -0.00338 0.00057 -0.00056 0.00001 -2.87843 D3 -2.87276 -0.00059 0.00065 -0.00034 0.00031 -2.87245 D4 0.21783 0.00059 0.00122 -0.00090 0.00032 0.21815 D5 3.11992 0.00065 0.00024 -0.00039 -0.00015 3.11977 D6 -0.03010 0.00073 0.00029 -0.00021 0.00008 -0.03002 D7 0.03032 -0.00056 -0.00034 0.00018 -0.00016 0.03016 D8 -3.11970 -0.00048 -0.00029 0.00036 0.00007 -3.11963 D9 -3.13230 -0.00062 -0.00011 0.00044 0.00033 -3.13197 D10 0.02043 -0.00070 -0.00027 0.00058 0.00031 0.02074 D11 -0.04228 0.00058 0.00046 -0.00013 0.00033 -0.04195 D12 3.11045 0.00050 0.00030 0.00001 0.00031 3.11076 D13 -0.00487 0.00024 0.00010 -0.00017 -0.00008 -0.00494 D14 -3.11495 0.00017 -0.00000 -0.00003 -0.00003 -3.11498 D15 -3.13780 0.00015 0.00005 -0.00036 -0.00031 -3.13811 D16 0.03530 0.00008 -0.00005 -0.00021 -0.00027 0.03504 D17 -0.01009 0.00008 0.00003 0.00012 0.00015 -0.00994 D18 -3.12382 -0.00003 -0.00007 0.00004 -0.00003 -3.12386 D19 3.10536 0.00014 0.00012 -0.00000 0.00012 3.10547 D20 -0.00838 0.00003 0.00001 -0.00008 -0.00007 -0.00845 D21 -3.05449 0.00003 0.00022 0.00063 0.00086 -3.05363 D22 0.11542 -0.00003 0.00013 0.00076 0.00090 0.11631 D23 -0.00046 -0.00009 0.00007 -0.00005 0.00001 -0.00045 D24 -3.13058 -0.00017 -0.00009 0.00010 0.00000 -3.13058 D25 3.10789 0.00005 0.00019 0.00004 0.00023 3.10813 D26 -0.02223 -0.00004 0.00003 0.00019 0.00022 -0.02200 D27 -0.10186 -0.00001 -0.00015 -0.00062 -0.00077 -0.10263 D28 3.06962 -0.00014 -0.00026 -0.00071 -0.00097 3.06865 D29 0.02621 -0.00024 -0.00031 0.00006 -0.00025 0.02596 D30 -3.12656 -0.00016 -0.00015 -0.00008 -0.00023 -3.12679 D31 -3.12694 -0.00016 -0.00015 -0.00009 -0.00024 -3.12718 D32 0.00348 -0.00007 0.00001 -0.00024 -0.00022 0.00326 D33 0.17120 -0.00001 0.00023 0.00108 0.00131 0.17251 D34 -1.90347 0.00003 0.00023 0.00132 0.00155 -1.90191 D35 2.24472 0.00002 0.00022 0.00124 0.00145 2.24617 D36 -0.17600 0.00002 -0.00022 -0.00113 -0.00135 -0.17735 D37 1.89264 -0.00001 -0.00027 -0.00135 -0.00162 1.89103 D38 -2.24570 -0.00000 -0.00019 -0.00124 -0.00143 -2.24713 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002528 0.001800 NO RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-1.579609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.022633 -0.238380 0.025270 2 6 0 0.000515 0.016402 1.209348 3 6 0 1.205799 -0.017102 2.056549 4 6 0 2.484902 0.013548 1.460956 5 6 0 3.557940 0.006235 2.309702 6 6 0 3.405538 -0.023771 3.695259 7 6 0 2.167341 -0.036354 4.297474 8 6 0 1.059416 -0.016833 3.443793 9 1 0 0.061875 -0.011635 3.868155 10 1 0 2.063551 -0.049508 5.374005 11 8 0 4.629906 -0.001766 4.295583 12 6 0 5.595795 -0.097360 3.234897 13 8 0 4.893511 0.059211 1.998729 14 1 0 6.067799 -1.083909 3.267752 15 1 0 6.327812 0.702705 3.342852 16 1 0 2.587231 0.033548 0.384276 17 1 0 -0.937941 0.257948 1.750685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211399 0.000000 3 C 2.384136 1.473629 0.000000 4 C 2.900413 2.497096 1.411302 0.000000 5 C 4.254288 3.723728 2.365839 1.368150 0.000000 6 C 5.026652 4.216106 2.743039 2.416832 1.394236 7 C 4.805052 3.772856 2.438581 2.854675 2.426276 8 C 3.592522 2.472877 1.394946 2.442248 2.743959 9 H 3.850495 2.659663 2.142547 3.415596 3.827736 10 H 5.744284 4.648100 3.426704 3.936175 3.409730 11 O 6.319627 5.563851 4.091212 3.554770 2.256745 12 C 6.472119 5.951718 4.546098 3.582851 2.240440 13 O 5.305806 4.956446 3.688954 2.468336 1.372320 14 H 6.951401 6.500742 5.122903 4.160058 2.899254 15 H 7.226351 6.712491 5.329888 4.334101 3.037213 16 H 2.648438 2.715167 2.169658 1.081716 2.156452 17 H 2.015238 1.109996 2.182849 3.443767 4.537489 6 7 8 9 10 6 C 0.000000 7 C 1.376936 0.000000 8 C 2.359570 1.398803 0.000000 9 H 3.348151 2.148933 1.084065 0.000000 10 H 2.149368 1.081603 2.176022 2.505139 0.000000 11 O 1.363800 2.462809 3.670718 4.587995 2.784143 12 C 2.239324 3.589858 4.541899 5.570693 4.129748 13 O 2.258133 3.567263 4.098082 5.181165 4.406017 14 H 2.897290 4.167886 5.123821 6.130365 4.641152 15 H 3.031772 4.332092 5.318262 6.328363 4.782816 16 H 3.411087 3.936281 3.420146 4.303123 5.017822 17 H 4.767236 4.026850 2.632785 2.357114 4.715075 11 12 13 14 15 11 O 0.000000 12 C 1.437753 0.000000 13 O 2.312735 1.430325 0.000000 14 H 2.072439 1.094142 2.072703 0.000000 15 H 2.070473 1.089774 2.068326 1.806996 0.000000 16 H 4.412719 4.146641 2.815323 4.655911 4.815900 17 H 6.127388 6.709607 5.840108 7.292632 7.451441 16 17 16 H 0.000000 17 H 3.787382 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8906908 0.7479363 0.5977976 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6508024515 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.09D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.66D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000068 -0.000340 0.000018 Rot= 1.000000 0.000011 0.000002 -0.000057 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(RB3LYP) = -534.266761520 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000737798 0.004062437 -0.000907110 2 6 -0.001075434 -0.007586257 0.001258419 3 6 0.000351632 0.006949368 -0.000221427 4 6 -0.000030392 -0.003426655 -0.000161362 5 6 0.000020072 -0.000022632 0.000047255 6 6 0.000001221 -0.000017329 -0.000052398 7 6 -0.000033691 -0.000007686 -0.000002424 8 6 0.000011680 0.000018488 0.000033448 9 1 -0.000000707 -0.000007100 -0.000004269 10 1 0.000004680 0.000002658 0.000000637 11 8 0.000024127 0.000044716 0.000026801 12 6 -0.000004220 -0.000020660 0.000015358 13 8 0.000000702 0.000045848 -0.000030871 14 1 -0.000007589 -0.000012709 -0.000000706 15 1 -0.000004294 -0.000012569 -0.000000724 16 1 0.000005344 0.000001575 0.000000041 17 1 -0.000000928 -0.000011494 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.007586257 RMS 0.001647423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004557700 RMS 0.000652000 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 3 out of 41 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 1 2 3 4 DE= -2.51D-07 DEPred=-1.58D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 4.18D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00405 0.01508 0.02021 0.02103 0.02175 Eigenvalues --- 0.02247 0.02264 0.02278 0.02317 0.03078 Eigenvalues --- 0.04763 0.07981 0.09604 0.10240 0.11955 Eigenvalues --- 0.15504 0.15982 0.16004 0.16334 0.20656 Eigenvalues --- 0.22229 0.22428 0.23501 0.24418 0.24895 Eigenvalues --- 0.25441 0.29247 0.32616 0.34351 0.34682 Eigenvalues --- 0.35507 0.35791 0.35803 0.36520 0.38041 Eigenvalues --- 0.41334 0.42297 0.43872 0.45913 0.46612 Eigenvalues --- 0.48625 0.50369 0.52145 0.994021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.99563608D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.95499 -2.00000 0.04501 Iteration 1 RMS(Cart)= 0.00140640 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28921 0.00002 -0.00007 0.00002 -0.00005 2.28916 R2 2.78476 -0.00001 0.00049 -0.00022 0.00027 2.78502 R3 2.09759 -0.00000 0.00001 -0.00002 -0.00000 2.09758 R4 2.66698 -0.00003 -0.00031 0.00005 -0.00026 2.66671 R5 2.63607 0.00001 0.00010 0.00001 0.00011 2.63618 R6 2.58543 0.00002 0.00022 -0.00005 0.00018 2.58561 R7 2.04415 0.00000 -0.00002 0.00001 -0.00001 2.04414 R8 2.63472 -0.00001 -0.00033 0.00009 -0.00024 2.63449 R9 2.59331 -0.00000 0.00030 -0.00007 0.00023 2.59354 R10 2.60203 0.00003 0.00018 -0.00002 0.00016 2.60219 R11 2.57721 0.00002 0.00018 -0.00005 0.00013 2.57734 R12 2.64335 -0.00002 -0.00011 -0.00002 -0.00013 2.64323 R13 2.04393 0.00000 0.00001 -0.00000 0.00001 2.04395 R14 2.04859 -0.00000 -0.00002 0.00000 -0.00001 2.04857 R15 2.71696 0.00000 0.00041 -0.00008 0.00033 2.71729 R16 2.70292 0.00001 -0.00015 -0.00002 -0.00017 2.70275 R17 2.06763 0.00001 0.00001 0.00005 0.00006 2.06768 R18 2.05937 -0.00001 -0.00007 -0.00005 -0.00012 2.05925 A1 2.18070 0.00005 0.00000 -0.00007 -0.00007 2.18063 A2 2.10169 0.00005 -0.00028 0.00023 -0.00005 2.10164 A3 1.99992 0.00005 0.00029 -0.00017 0.00013 2.00005 A4 2.09229 0.00000 -0.00023 0.00007 -0.00016 2.09213 A5 2.07819 -0.00000 0.00009 -0.00004 0.00005 2.07823 A6 2.11156 0.00006 0.00013 -0.00003 0.00010 2.11166 A7 2.03634 -0.00003 -0.00004 -0.00002 -0.00007 2.03628 A8 2.10156 0.00002 0.00030 -0.00004 0.00025 2.10181 A9 2.14525 0.00001 -0.00025 0.00006 -0.00019 2.14506 A10 2.13044 -0.00000 0.00005 0.00002 0.00007 2.13051 A11 2.24275 -0.00001 -0.00006 -0.00000 -0.00006 2.24269 A12 1.90965 0.00001 0.00001 -0.00003 -0.00002 1.90963 A13 2.13309 0.00001 -0.00007 -0.00000 -0.00007 2.13302 A14 1.91661 0.00000 0.00001 0.00005 0.00006 1.91667 A15 2.23310 -0.00001 0.00007 -0.00006 0.00001 2.23311 A16 2.03219 -0.00000 0.00009 -0.00003 0.00006 2.03225 A17 2.11965 -0.00000 -0.00013 0.00002 -0.00011 2.11954 A18 2.13128 0.00000 0.00004 0.00001 0.00005 2.13133 A19 2.12211 -0.00002 -0.00014 0.00006 -0.00008 2.12202 A20 2.07814 0.00001 0.00006 -0.00004 0.00001 2.07815 A21 2.08289 0.00001 0.00008 -0.00001 0.00007 2.08296 A22 1.85179 -0.00002 -0.00021 -0.00023 -0.00044 1.85134 A23 1.87598 0.00002 -0.00021 0.00012 -0.00009 1.87589 A24 1.90457 -0.00002 -0.00024 0.00005 -0.00018 1.90438 A25 1.90643 0.00001 0.00010 -0.00021 -0.00011 1.90632 A26 1.91396 -0.00001 -0.00020 0.00025 0.00005 1.91401 A27 1.91246 -0.00000 0.00030 -0.00019 0.00010 1.91257 A28 1.94896 0.00000 0.00022 -0.00001 0.00021 1.94917 A29 1.85228 -0.00002 -0.00013 -0.00019 -0.00032 1.85195 D1 0.31416 -0.00456 0.00000 0.00000 0.00000 0.31416 D2 -2.87843 -0.00337 -0.00017 -0.00006 -0.00023 -2.87866 D3 -2.87245 -0.00060 0.00038 -0.00016 0.00022 -2.87223 D4 0.21815 0.00058 0.00020 -0.00021 -0.00001 0.21814 D5 3.11977 0.00065 -0.00037 0.00006 -0.00032 3.11945 D6 -0.03002 0.00073 0.00005 -0.00008 -0.00003 -0.03005 D7 0.03016 -0.00056 -0.00019 0.00011 -0.00008 0.03008 D8 -3.11963 -0.00048 0.00023 -0.00002 0.00021 -3.11942 D9 -3.13197 -0.00063 0.00068 -0.00008 0.00060 -3.13137 D10 0.02074 -0.00071 0.00070 -0.00008 0.00062 0.02136 D11 -0.04195 0.00057 0.00049 -0.00013 0.00036 -0.04159 D12 3.11076 0.00049 0.00051 -0.00014 0.00037 3.11114 D13 -0.00494 0.00024 -0.00018 -0.00000 -0.00019 -0.00513 D14 -3.11498 0.00018 -0.00006 0.00026 0.00020 -3.11479 D15 -3.13811 0.00016 -0.00062 0.00014 -0.00048 -3.13859 D16 0.03504 0.00009 -0.00050 0.00040 -0.00010 0.03494 D17 -0.00994 0.00008 0.00029 -0.00010 0.00019 -0.00975 D18 -3.12386 -0.00003 -0.00004 0.00030 0.00026 -3.12360 D19 3.10547 0.00014 0.00019 -0.00031 -0.00013 3.10535 D20 -0.00845 0.00003 -0.00014 0.00008 -0.00006 -0.00850 D21 -3.05363 0.00003 0.00160 0.00050 0.00210 -3.05153 D22 0.11631 -0.00003 0.00171 0.00073 0.00244 0.11876 D23 -0.00045 -0.00009 0.00000 0.00008 0.00008 -0.00037 D24 -3.13058 -0.00017 0.00004 0.00011 0.00015 -3.13043 D25 3.10813 0.00004 0.00039 -0.00039 -0.00000 3.10812 D26 -0.02200 -0.00005 0.00043 -0.00036 0.00006 -0.02194 D27 -0.10263 -0.00002 -0.00146 -0.00086 -0.00232 -0.10495 D28 3.06865 -0.00013 -0.00180 -0.00044 -0.00224 3.06641 D29 0.02596 -0.00023 -0.00039 0.00004 -0.00035 0.02560 D30 -3.12679 -0.00015 -0.00040 0.00004 -0.00037 -3.12716 D31 -3.12718 -0.00015 -0.00042 0.00001 -0.00042 -3.12760 D32 0.00326 -0.00007 -0.00044 0.00001 -0.00044 0.00282 D33 0.17251 0.00000 0.00248 0.00132 0.00380 0.17631 D34 -1.90191 0.00001 0.00296 0.00092 0.00388 -1.89803 D35 2.24617 0.00001 0.00277 0.00104 0.00381 2.24998 D36 -0.17735 0.00001 -0.00256 -0.00127 -0.00383 -0.18118 D37 1.89103 0.00000 -0.00307 -0.00101 -0.00407 1.88695 D38 -2.24713 -0.00000 -0.00272 -0.00098 -0.00371 -2.25084 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006350 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-2.293907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.022231 -0.238678 0.025136 2 6 0 0.000594 0.015753 1.209268 3 6 0 1.205927 -0.017426 2.056656 4 6 0 2.484851 0.014045 1.461050 5 6 0 3.557958 0.007388 2.309865 6 6 0 3.405667 -0.022528 3.695310 7 6 0 2.167398 -0.035901 4.297547 8 6 0 1.059474 -0.017385 3.443951 9 1 0 0.061922 -0.013182 3.868279 10 1 0 2.063719 -0.048840 5.374098 11 8 0 4.630077 0.000516 4.295666 12 6 0 5.595633 -0.097713 3.234682 13 8 0 4.893594 0.061432 1.998809 14 1 0 6.064439 -1.085828 3.267248 15 1 0 6.330031 0.700044 3.342893 16 1 0 2.587376 0.034409 0.384401 17 1 0 -0.938072 0.256872 1.750427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211373 0.000000 3 C 2.384198 1.473769 0.000000 4 C 2.900203 2.496984 1.411163 0.000000 5 C 4.254208 3.723738 2.365751 1.368243 0.000000 6 C 5.026667 4.216206 2.743004 2.416848 1.394111 7 C 4.805111 3.772953 2.438516 2.854643 2.426193 8 C 3.592681 2.473082 1.395004 2.442249 2.743937 9 H 3.850672 2.659875 2.142602 3.415564 3.827708 10 H 5.744443 4.648275 3.426691 3.936146 3.409610 11 O 6.319700 5.564009 4.091245 3.554887 2.256744 12 C 6.471588 5.951440 4.545736 3.582629 2.240190 13 O 5.305732 4.956502 3.688964 2.468497 1.372443 14 H 6.948130 6.497614 5.119781 4.157587 2.897266 15 H 7.227721 6.714342 5.331568 4.335590 3.038307 16 H 2.648338 2.715179 2.169683 1.081712 2.156426 17 H 2.015184 1.109994 2.183059 3.443705 4.537565 6 7 8 9 10 6 C 0.000000 7 C 1.377019 0.000000 8 C 2.359625 1.398736 0.000000 9 H 3.348229 2.148910 1.084058 0.000000 10 H 2.149383 1.081609 2.175997 2.505185 0.000000 11 O 1.363868 2.462949 3.670823 4.588125 2.784178 12 C 2.239148 3.589750 4.541694 5.570508 4.129638 13 O 2.258116 3.567326 4.098185 5.181268 4.406010 14 H 2.895326 4.165429 5.120788 6.127154 4.638957 15 H 3.032855 4.333647 5.320121 6.330396 4.784145 16 H 3.411006 3.936247 3.420236 4.303207 5.017791 17 H 4.767463 4.027093 2.633140 2.357586 4.715421 11 12 13 14 15 11 O 0.000000 12 C 1.437927 0.000000 13 O 2.312726 1.430233 0.000000 14 H 2.072482 1.094172 2.072685 0.000000 15 H 2.070498 1.089709 2.068269 1.807097 0.000000 16 H 4.412683 4.146224 2.815260 4.653570 4.816972 17 H 6.127662 6.709549 5.840224 7.289633 7.453702 16 17 16 H 0.000000 17 H 3.787387 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8904058 0.7479669 0.5978143 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6501174429 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.09D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.67D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000185 -0.000651 -0.000017 Rot= 1.000000 0.000010 0.000006 -0.000143 Ang= 0.02 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(RB3LYP) = -534.266761869 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000735111 0.004052085 -0.000928147 2 6 -0.001027929 -0.007582496 0.001301883 3 6 0.000208856 0.006944719 -0.000238407 4 6 0.000101585 -0.003403218 -0.000122122 5 6 0.000039047 -0.000028490 -0.000079669 6 6 -0.000032456 -0.000036900 0.000053145 7 6 0.000024271 -0.000007512 0.000013671 8 6 0.000018605 0.000032391 -0.000010313 9 1 -0.000003344 0.000006453 -0.000002717 10 1 -0.000000961 -0.000008280 -0.000002116 11 8 0.000036288 0.000039812 -0.000059282 12 6 -0.000046788 -0.000012406 0.000094248 13 8 -0.000054001 0.000050667 -0.000017585 14 1 0.000004665 -0.000012123 -0.000003219 15 1 0.000005124 -0.000011084 -0.000008197 16 1 -0.000014572 -0.000007785 -0.000003911 17 1 0.000006497 -0.000015833 0.000012740 ------------------------------------------------------------------- Cartesian Forces: Max 0.007582496 RMS 0.001645223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004552379 RMS 0.000651414 Search for a local minimum. Step number 5 out of a maximum of 95 on scan point 3 out of 41 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 1 2 3 4 5 DE= -3.49D-07 DEPred=-2.29D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.06D-02 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00188 0.01418 0.02037 0.02107 0.02173 Eigenvalues --- 0.02246 0.02275 0.02282 0.02329 0.03287 Eigenvalues --- 0.04668 0.07969 0.09574 0.10322 0.11966 Eigenvalues --- 0.15566 0.16000 0.16080 0.16509 0.20627 Eigenvalues --- 0.22337 0.22654 0.23790 0.24665 0.24994 Eigenvalues --- 0.25404 0.29136 0.32618 0.34339 0.34747 Eigenvalues --- 0.35508 0.35791 0.35803 0.36480 0.38867 Eigenvalues --- 0.41653 0.42766 0.45311 0.46096 0.47091 Eigenvalues --- 0.48730 0.50874 0.62576 1.000471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.92010644D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 2.15162 -1.15162 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00159217 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28916 0.00004 -0.00006 0.00005 -0.00001 2.28915 R2 2.78502 -0.00007 0.00031 -0.00021 0.00009 2.78511 R3 2.09758 -0.00000 -0.00001 -0.00000 -0.00001 2.09758 R4 2.66671 0.00004 -0.00030 0.00017 -0.00013 2.66658 R5 2.63618 -0.00001 0.00013 -0.00003 0.00010 2.63627 R6 2.58561 -0.00003 0.00020 -0.00010 0.00010 2.58571 R7 2.04414 0.00000 -0.00001 0.00001 -0.00000 2.04413 R8 2.63449 0.00005 -0.00027 0.00014 -0.00013 2.63436 R9 2.59354 -0.00005 0.00027 -0.00010 0.00016 2.59371 R10 2.60219 -0.00001 0.00018 -0.00008 0.00010 2.60229 R11 2.57734 -0.00001 0.00015 -0.00004 0.00011 2.57745 R12 2.64323 0.00000 -0.00014 0.00005 -0.00009 2.64313 R13 2.04395 -0.00000 0.00001 -0.00001 0.00001 2.04395 R14 2.04857 0.00000 -0.00002 0.00001 -0.00000 2.04857 R15 2.71729 -0.00006 0.00038 -0.00021 0.00017 2.71746 R16 2.70275 0.00003 -0.00020 0.00010 -0.00010 2.70264 R17 2.06768 0.00001 0.00007 0.00002 0.00008 2.06777 R18 2.05925 -0.00001 -0.00014 0.00002 -0.00012 2.05913 A1 2.18063 0.00006 -0.00008 0.00006 -0.00002 2.18061 A2 2.10164 0.00006 -0.00006 0.00003 -0.00003 2.10161 A3 2.00005 0.00003 0.00015 -0.00011 0.00004 2.00009 A4 2.09213 0.00003 -0.00018 0.00014 -0.00004 2.09209 A5 2.07823 -0.00001 0.00005 -0.00005 0.00000 2.07824 A6 2.11166 0.00004 0.00012 -0.00010 0.00002 2.11169 A7 2.03628 -0.00002 -0.00008 0.00005 -0.00002 2.03626 A8 2.10181 -0.00000 0.00029 -0.00017 0.00012 2.10193 A9 2.14506 0.00002 -0.00022 0.00012 -0.00010 2.14497 A10 2.13051 -0.00001 0.00008 -0.00005 0.00003 2.13053 A11 2.24269 0.00001 -0.00007 0.00008 0.00002 2.24271 A12 1.90963 -0.00000 -0.00002 -0.00004 -0.00006 1.90957 A13 2.13302 0.00002 -0.00008 0.00005 -0.00002 2.13300 A14 1.91667 -0.00001 0.00007 -0.00010 -0.00003 1.91664 A15 2.23311 -0.00000 0.00001 0.00003 0.00005 2.23315 A16 2.03225 -0.00001 0.00007 -0.00005 0.00002 2.03227 A17 2.11954 0.00001 -0.00013 0.00005 -0.00007 2.11947 A18 2.13133 0.00000 0.00006 -0.00000 0.00006 2.13139 A19 2.12202 -0.00001 -0.00010 0.00008 -0.00002 2.12200 A20 2.07815 0.00000 0.00002 -0.00005 -0.00004 2.07812 A21 2.08296 0.00001 0.00008 -0.00002 0.00006 2.08301 A22 1.85134 0.00001 -0.00051 0.00014 -0.00037 1.85097 A23 1.87589 0.00002 -0.00010 -0.00008 -0.00019 1.87570 A24 1.90438 -0.00001 -0.00021 0.00008 -0.00013 1.90426 A25 1.90632 0.00002 -0.00013 0.00017 0.00004 1.90636 A26 1.91401 -0.00001 0.00006 -0.00008 -0.00001 1.91400 A27 1.91257 -0.00001 0.00012 -0.00002 0.00010 1.91266 A28 1.94917 -0.00000 0.00024 -0.00007 0.00017 1.94935 A29 1.85195 -0.00001 -0.00037 0.00005 -0.00033 1.85163 D1 0.31416 -0.00455 0.00000 0.00000 -0.00000 0.31416 D2 -2.87866 -0.00337 -0.00027 -0.00003 -0.00029 -2.87895 D3 -2.87223 -0.00061 0.00025 -0.00040 -0.00014 -2.87238 D4 0.21814 0.00058 -0.00001 -0.00042 -0.00044 0.21770 D5 3.11945 0.00065 -0.00037 0.00019 -0.00017 3.11928 D6 -0.03005 0.00073 -0.00004 0.00001 -0.00003 -0.03008 D7 0.03008 -0.00055 -0.00009 0.00022 0.00013 0.03021 D8 -3.11942 -0.00048 0.00024 0.00004 0.00027 -3.11915 D9 -3.13137 -0.00064 0.00069 -0.00039 0.00030 -3.13107 D10 0.02136 -0.00071 0.00071 -0.00026 0.00045 0.02180 D11 -0.04159 0.00056 0.00041 -0.00041 0.00000 -0.04159 D12 3.11114 0.00049 0.00043 -0.00028 0.00015 3.11128 D13 -0.00513 0.00025 -0.00021 0.00004 -0.00017 -0.00530 D14 -3.11479 0.00018 0.00022 0.00024 0.00046 -3.11433 D15 -3.13859 0.00016 -0.00056 0.00023 -0.00032 -3.13892 D16 0.03494 0.00010 -0.00012 0.00043 0.00031 0.03524 D17 -0.00975 0.00008 0.00022 -0.00013 0.00009 -0.00966 D18 -3.12360 -0.00002 0.00030 0.00012 0.00042 -3.12318 D19 3.10535 0.00013 -0.00015 -0.00029 -0.00044 3.10491 D20 -0.00850 0.00003 -0.00006 -0.00004 -0.00010 -0.00861 D21 -3.05153 0.00003 0.00242 -0.00011 0.00231 -3.04922 D22 0.11876 -0.00003 0.00281 0.00007 0.00288 0.12163 D23 -0.00037 -0.00009 0.00009 -0.00004 0.00005 -0.00032 D24 -3.13043 -0.00017 0.00017 -0.00002 0.00015 -3.13028 D25 3.10812 0.00003 -0.00000 -0.00035 -0.00035 3.10777 D26 -0.02194 -0.00005 0.00007 -0.00033 -0.00025 -0.02219 D27 -0.10495 -0.00002 -0.00267 -0.00002 -0.00269 -0.10764 D28 3.06641 -0.00013 -0.00258 0.00025 -0.00233 3.06408 D29 0.02560 -0.00022 -0.00040 0.00031 -0.00009 0.02551 D30 -3.12716 -0.00015 -0.00042 0.00019 -0.00024 -3.12739 D31 -3.12760 -0.00014 -0.00048 0.00029 -0.00019 -3.12780 D32 0.00282 -0.00007 -0.00050 0.00017 -0.00034 0.00248 D33 0.17631 0.00000 0.00437 0.00006 0.00443 0.18073 D34 -1.89803 0.00001 0.00447 0.00015 0.00462 -1.89341 D35 2.24998 0.00001 0.00438 0.00008 0.00446 2.25444 D36 -0.18118 0.00002 -0.00441 -0.00007 -0.00449 -0.18567 D37 1.88695 0.00001 -0.00469 -0.00006 -0.00476 1.88220 D38 -2.25084 -0.00001 -0.00427 -0.00022 -0.00448 -2.25532 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007251 0.001800 NO RMS Displacement 0.001593 0.001200 NO Predicted change in Energy=-1.778444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021920 -0.239146 0.025038 2 6 0 0.000691 0.014985 1.209234 3 6 0 1.206055 -0.017699 2.056684 4 6 0 2.484892 0.014699 1.461108 5 6 0 3.558029 0.008671 2.309976 6 6 0 3.405776 -0.021295 3.695355 7 6 0 2.167459 -0.035457 4.297595 8 6 0 1.059563 -0.017757 3.444027 9 1 0 0.061985 -0.014418 3.868294 10 1 0 2.063847 -0.048290 5.374157 11 8 0 4.630235 0.003002 4.295698 12 6 0 5.595452 -0.098082 3.234554 13 8 0 4.893710 0.064146 1.998978 14 1 0 6.060602 -1.087989 3.266602 15 1 0 6.332633 0.696968 3.343096 16 1 0 2.587527 0.035389 0.384478 17 1 0 -0.938178 0.255252 1.750412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211368 0.000000 3 C 2.384229 1.473819 0.000000 4 C 2.900145 2.496937 1.411093 0.000000 5 C 4.254221 3.723752 2.365721 1.368297 0.000000 6 C 5.026708 4.216245 2.742997 2.416854 1.394043 7 C 4.805165 3.772983 2.438503 2.854635 2.426163 8 C 3.592785 2.473173 1.395056 2.442249 2.743921 9 H 3.850734 2.659929 2.142624 3.415533 3.827691 10 H 5.744556 4.648355 3.426714 3.936140 3.409550 11 O 6.319788 5.564089 4.091285 3.554931 2.256712 12 C 6.471148 5.951139 4.545398 3.582375 2.239940 13 O 5.305831 4.956586 3.689014 2.468634 1.372530 14 H 6.944447 6.493985 5.116253 4.154688 2.894938 15 H 7.229535 6.716544 5.333611 4.337337 3.039657 16 H 2.648355 2.715210 2.169691 1.081710 2.156416 17 H 2.015160 1.109989 2.183127 3.443685 4.537598 6 7 8 9 10 6 C 0.000000 7 C 1.377071 0.000000 8 C 2.359639 1.398687 0.000000 9 H 3.348268 2.148898 1.084056 0.000000 10 H 2.149390 1.081612 2.175987 2.505240 0.000000 11 O 1.363928 2.463077 3.670895 4.588234 2.784251 12 C 2.238953 3.589584 4.541433 5.570268 4.129481 13 O 2.258084 3.567353 4.098238 5.181320 4.405973 14 H 2.893055 4.162611 5.117349 6.123561 4.636465 15 H 3.034218 4.335458 5.322245 6.332688 4.785724 16 H 3.410961 3.936238 3.420284 4.303234 5.017783 17 H 4.767518 4.027113 2.633218 2.357641 4.715487 11 12 13 14 15 11 O 0.000000 12 C 1.438016 0.000000 13 O 2.312592 1.430178 0.000000 14 H 2.072498 1.094215 2.072661 0.000000 15 H 2.070555 1.089644 2.068241 1.807186 0.000000 16 H 4.412635 4.145884 2.815300 4.650900 4.818395 17 H 6.127751 6.709384 5.840310 7.286017 7.456303 16 17 16 H 0.000000 17 H 3.787442 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8902495 0.7479870 0.5978328 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6517769830 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.10D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.68D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000200 -0.000723 -0.000032 Rot= 1.000000 0.000008 0.000007 -0.000165 Ang= 0.02 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(RB3LYP) = -534.266762147 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000735225 0.004057156 -0.000929073 2 6 -0.001012156 -0.007611698 0.001313076 3 6 0.000151763 0.006965084 -0.000227837 4 6 0.000170561 -0.003397715 -0.000106478 5 6 0.000048819 -0.000023529 -0.000152366 6 6 -0.000041548 -0.000042521 0.000115939 7 6 0.000067982 -0.000001553 0.000022965 8 6 0.000011873 0.000022637 -0.000047052 9 1 -0.000003415 0.000014041 0.000000622 10 1 -0.000006456 -0.000013110 -0.000003619 11 8 0.000048342 0.000033454 -0.000092944 12 6 -0.000098323 -0.000019038 0.000126732 13 8 -0.000076344 0.000050859 -0.000018105 14 1 0.000015789 -0.000009738 -0.000001244 15 1 0.000002811 -0.000006039 -0.000010265 16 1 -0.000024455 -0.000011892 -0.000006626 17 1 0.000009531 -0.000006398 0.000016275 ------------------------------------------------------------------- Cartesian Forces: Max 0.007611698 RMS 0.001649856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004558951 RMS 0.000652678 Search for a local minimum. Step number 6 out of a maximum of 95 on scan point 3 out of 41 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 1 2 3 4 5 6 DE= -2.78D-07 DEPred=-1.78D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.24D-02 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00107 0.01431 0.02042 0.02117 0.02170 Eigenvalues --- 0.02246 0.02274 0.02283 0.02364 0.03124 Eigenvalues --- 0.04740 0.07992 0.09526 0.10286 0.11967 Eigenvalues --- 0.15612 0.16001 0.16133 0.16558 0.20527 Eigenvalues --- 0.22348 0.22603 0.23759 0.24666 0.24984 Eigenvalues --- 0.25327 0.29028 0.32621 0.34329 0.34756 Eigenvalues --- 0.35509 0.35789 0.35803 0.36553 0.38944 Eigenvalues --- 0.41623 0.42666 0.45547 0.46123 0.47168 Eigenvalues --- 0.48811 0.50910 0.74306 0.995861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.92062041D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.21945 -1.21945 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00191378 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28915 0.00004 -0.00001 0.00003 0.00002 2.28917 R2 2.78511 -0.00009 0.00012 -0.00014 -0.00002 2.78509 R3 2.09758 -0.00000 -0.00001 0.00000 -0.00001 2.09757 R4 2.66658 0.00007 -0.00016 0.00013 -0.00004 2.66654 R5 2.63627 -0.00003 0.00012 -0.00005 0.00007 2.63634 R6 2.58571 -0.00006 0.00012 -0.00009 0.00003 2.58574 R7 2.04413 0.00000 -0.00000 0.00001 0.00000 2.04414 R8 2.63436 0.00010 -0.00016 0.00016 0.00000 2.63436 R9 2.59371 -0.00008 0.00020 -0.00012 0.00008 2.59379 R10 2.60229 -0.00004 0.00012 -0.00008 0.00004 2.60232 R11 2.57745 -0.00003 0.00014 -0.00005 0.00009 2.57754 R12 2.64313 0.00002 -0.00011 0.00006 -0.00006 2.64308 R13 2.04395 -0.00000 0.00001 -0.00001 0.00000 2.04395 R14 2.04857 0.00000 -0.00001 0.00001 0.00000 2.04857 R15 2.71746 -0.00010 0.00020 -0.00022 -0.00002 2.71744 R16 2.70264 0.00004 -0.00013 0.00008 -0.00005 2.70259 R17 2.06777 0.00002 0.00010 0.00002 0.00012 2.06789 R18 2.05913 -0.00000 -0.00015 0.00000 -0.00015 2.05898 A1 2.18061 0.00006 -0.00002 0.00004 0.00002 2.18064 A2 2.10161 0.00007 -0.00003 0.00000 -0.00003 2.10158 A3 2.00009 0.00003 0.00005 -0.00005 -0.00000 2.00008 A4 2.09209 0.00004 -0.00005 0.00009 0.00004 2.09212 A5 2.07824 -0.00002 0.00000 -0.00004 -0.00003 2.07821 A6 2.11169 0.00003 0.00003 -0.00005 -0.00002 2.11167 A7 2.03626 -0.00002 -0.00003 0.00002 -0.00000 2.03625 A8 2.10193 -0.00001 0.00015 -0.00013 0.00002 2.10195 A9 2.14497 0.00003 -0.00012 0.00011 -0.00001 2.14495 A10 2.13053 -0.00001 0.00003 -0.00003 0.00000 2.13053 A11 2.24271 0.00002 0.00002 0.00004 0.00006 2.24277 A12 1.90957 -0.00001 -0.00007 -0.00001 -0.00009 1.90949 A13 2.13300 0.00002 -0.00003 0.00004 0.00001 2.13300 A14 1.91664 -0.00002 -0.00004 -0.00003 -0.00007 1.91656 A15 2.23315 -0.00000 0.00006 -0.00001 0.00005 2.23320 A16 2.03227 -0.00001 0.00002 -0.00004 -0.00002 2.03225 A17 2.11947 0.00002 -0.00009 0.00006 -0.00002 2.11944 A18 2.13139 -0.00000 0.00007 -0.00002 0.00004 2.13143 A19 2.12200 0.00000 -0.00003 0.00005 0.00003 2.12203 A20 2.07812 0.00000 -0.00004 -0.00002 -0.00006 2.07806 A21 2.08301 -0.00000 0.00007 -0.00004 0.00003 2.08304 A22 1.85097 0.00001 -0.00045 0.00001 -0.00045 1.85052 A23 1.87570 0.00003 -0.00023 0.00007 -0.00017 1.87553 A24 1.90426 -0.00001 -0.00016 0.00010 -0.00005 1.90420 A25 1.90636 0.00001 0.00005 -0.00001 0.00005 1.90641 A26 1.91400 -0.00001 -0.00001 0.00002 0.00001 1.91401 A27 1.91266 -0.00002 0.00012 -0.00012 0.00000 1.91267 A28 1.94935 -0.00001 0.00021 -0.00007 0.00015 1.94950 A29 1.85163 -0.00001 -0.00040 -0.00006 -0.00046 1.85116 D1 0.31416 -0.00456 -0.00000 0.00000 -0.00000 0.31416 D2 -2.87895 -0.00337 -0.00036 0.00004 -0.00031 -2.87926 D3 -2.87238 -0.00060 -0.00017 -0.00011 -0.00029 -2.87266 D4 0.21770 0.00059 -0.00053 -0.00007 -0.00060 0.21710 D5 3.11928 0.00066 -0.00021 0.00013 -0.00008 3.11920 D6 -0.03008 0.00073 -0.00003 0.00002 -0.00001 -0.03009 D7 0.03021 -0.00056 0.00015 0.00008 0.00024 0.03045 D8 -3.11915 -0.00048 0.00034 -0.00003 0.00031 -3.11884 D9 -3.13107 -0.00064 0.00037 -0.00022 0.00015 -3.13092 D10 0.02180 -0.00072 0.00054 -0.00026 0.00028 0.02209 D11 -0.04159 0.00056 0.00000 -0.00017 -0.00016 -0.04175 D12 3.11128 0.00048 0.00018 -0.00021 -0.00003 3.11125 D13 -0.00530 0.00025 -0.00021 0.00005 -0.00016 -0.00546 D14 -3.11433 0.00018 0.00056 0.00016 0.00072 -3.11361 D15 -3.13892 0.00017 -0.00040 0.00016 -0.00023 -3.13915 D16 0.03524 0.00010 0.00037 0.00027 0.00065 0.03589 D17 -0.00966 0.00007 0.00011 -0.00010 0.00000 -0.00966 D18 -3.12318 -0.00002 0.00051 0.00007 0.00058 -3.12260 D19 3.10491 0.00013 -0.00053 -0.00019 -0.00072 3.10419 D20 -0.00861 0.00003 -0.00012 -0.00002 -0.00015 -0.00875 D21 -3.04922 0.00002 0.00282 -0.00004 0.00278 -3.04644 D22 0.12163 -0.00003 0.00351 0.00006 0.00357 0.12520 D23 -0.00032 -0.00009 0.00006 0.00002 0.00008 -0.00024 D24 -3.13028 -0.00017 0.00018 -0.00002 0.00017 -3.13012 D25 3.10777 0.00003 -0.00043 -0.00018 -0.00061 3.10716 D26 -0.02219 -0.00006 -0.00031 -0.00022 -0.00052 -0.02271 D27 -0.10764 -0.00002 -0.00328 -0.00004 -0.00332 -0.11096 D28 3.06408 -0.00013 -0.00284 0.00014 -0.00270 3.06138 D29 0.02551 -0.00022 -0.00011 0.00011 -0.00000 0.02551 D30 -3.12739 -0.00015 -0.00029 0.00015 -0.00013 -3.12753 D31 -3.12780 -0.00014 -0.00024 0.00015 -0.00009 -3.12788 D32 0.00248 -0.00006 -0.00041 0.00019 -0.00022 0.00226 D33 0.18073 0.00000 0.00540 0.00008 0.00548 0.18622 D34 -1.89341 -0.00000 0.00564 -0.00004 0.00560 -1.88781 D35 2.25444 0.00001 0.00544 -0.00002 0.00542 2.25986 D36 -0.18567 0.00001 -0.00547 -0.00009 -0.00556 -0.19123 D37 1.88220 0.00002 -0.00580 0.00008 -0.00572 1.87648 D38 -2.25532 -0.00001 -0.00547 -0.00006 -0.00553 -2.26085 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008785 0.001800 NO RMS Displacement 0.001914 0.001200 NO Predicted change in Energy=-1.784056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021633 -0.239836 0.024984 2 6 0 0.000835 0.014018 1.209252 3 6 0 1.206229 -0.017964 2.056666 4 6 0 2.485035 0.015542 1.461129 5 6 0 3.558170 0.010212 2.310030 6 6 0 3.405907 -0.019921 3.695406 7 6 0 2.167574 -0.034966 4.297635 8 6 0 1.059721 -0.018093 3.444045 9 1 0 0.062110 -0.015590 3.868243 10 1 0 2.063980 -0.047767 5.374199 11 8 0 4.630401 0.005936 4.295720 12 6 0 5.595130 -0.098545 3.234476 13 8 0 4.893852 0.067560 1.999185 14 1 0 6.055953 -1.090567 3.265800 15 1 0 6.335645 0.693235 3.343450 16 1 0 2.587692 0.036563 0.384506 17 1 0 -0.938243 0.253162 1.750558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211378 0.000000 3 C 2.384241 1.473808 0.000000 4 C 2.900192 2.496936 1.411074 0.000000 5 C 4.254286 3.723756 2.365716 1.368313 0.000000 6 C 5.026768 4.216235 2.743001 2.416870 1.394044 7 C 4.805220 3.772965 2.438527 2.854662 2.426185 8 C 3.592837 2.473171 1.395094 2.442254 2.743910 9 H 3.850706 2.659862 2.142621 3.415513 3.827680 10 H 5.744630 4.648351 3.426755 3.936167 3.409560 11 O 6.319890 5.564102 4.091318 3.554940 2.256693 12 C 6.470613 5.950659 4.544907 3.581965 2.239561 13 O 5.306030 4.956660 3.689062 2.468727 1.372574 14 H 6.940006 6.489527 5.111976 4.151117 2.892081 15 H 7.231724 6.719074 5.335965 4.339309 3.041191 16 H 2.648439 2.715242 2.169684 1.081711 2.156424 17 H 2.015149 1.109987 2.183111 3.443699 4.537595 6 7 8 9 10 6 C 0.000000 7 C 1.377089 0.000000 8 C 2.359613 1.398656 0.000000 9 H 3.348264 2.148891 1.084056 0.000000 10 H 2.149393 1.081613 2.175985 2.505280 0.000000 11 O 1.363976 2.463167 3.670924 4.588299 2.784334 12 C 2.238601 3.589219 4.540961 5.569817 4.129166 13 O 2.258052 3.567349 4.098234 5.181315 4.405928 14 H 2.890257 4.159143 5.113150 6.119205 4.633425 15 H 3.035758 4.337460 5.324611 6.335226 4.787499 16 H 3.410972 3.936266 3.420301 4.303220 5.017811 17 H 4.767458 4.026998 2.633123 2.357439 4.715366 11 12 13 14 15 11 O 0.000000 12 C 1.438005 0.000000 13 O 2.312419 1.430149 0.000000 14 H 2.072500 1.094280 2.072692 0.000000 15 H 2.070520 1.089565 2.068160 1.807266 0.000000 16 H 4.412618 4.145512 2.815408 4.647700 4.820137 17 H 6.127705 6.709000 5.840343 7.281507 7.459251 16 17 16 H 0.000000 17 H 3.787510 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8901631 0.7480162 0.5978648 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6584001201 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.10D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.69D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000234 -0.000899 -0.000036 Rot= 1.000000 0.000007 0.000008 -0.000203 Ang= 0.02 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(RB3LYP) = -534.266762407 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000738441 0.004069324 -0.000915010 2 6 -0.001020532 -0.007653078 0.001296802 3 6 0.000150719 0.006994755 -0.000204138 4 6 0.000184411 -0.003403460 -0.000106414 5 6 0.000036371 -0.000011439 -0.000174229 6 6 -0.000051382 -0.000036749 0.000140683 7 6 0.000090819 0.000003270 0.000022968 8 6 -0.000002933 0.000007099 -0.000070299 9 1 -0.000002244 0.000015793 0.000003773 10 1 -0.000010058 -0.000013891 -0.000003956 11 8 0.000046477 0.000016976 -0.000108412 12 6 -0.000094393 -0.000011045 0.000126781 13 8 -0.000073972 0.000034282 -0.000005201 14 1 0.000017725 -0.000005994 -0.000001061 15 1 0.000004610 -0.000001911 -0.000010529 16 1 -0.000025822 -0.000012086 -0.000007125 17 1 0.000011762 0.000008153 0.000015367 ------------------------------------------------------------------- Cartesian Forces: Max 0.007653078 RMS 0.001656670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004570134 RMS 0.000654302 Search for a local minimum. Step number 7 out of a maximum of 95 on scan point 3 out of 41 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 1 2 3 4 5 6 7 DE= -2.60D-07 DEPred=-1.78D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.51D-02 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00091 0.01506 0.02039 0.02129 0.02164 Eigenvalues --- 0.02245 0.02272 0.02284 0.02392 0.02957 Eigenvalues --- 0.04718 0.07979 0.09473 0.10163 0.11964 Eigenvalues --- 0.15666 0.16000 0.16090 0.16611 0.20295 Eigenvalues --- 0.22248 0.22555 0.23624 0.24765 0.24989 Eigenvalues --- 0.25209 0.28900 0.32621 0.34319 0.34759 Eigenvalues --- 0.35509 0.35787 0.35803 0.36611 0.38774 Eigenvalues --- 0.41533 0.42463 0.45641 0.46072 0.46971 Eigenvalues --- 0.48892 0.50988 0.62871 0.986911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.55887412D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.60684 -0.60684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00113175 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28917 0.00003 0.00001 0.00003 0.00004 2.28921 R2 2.78509 -0.00008 -0.00001 -0.00014 -0.00015 2.78494 R3 2.09757 -0.00000 -0.00000 0.00000 -0.00000 2.09757 R4 2.66654 0.00007 -0.00002 0.00013 0.00011 2.66665 R5 2.63634 -0.00004 0.00004 -0.00006 -0.00001 2.63633 R6 2.58574 -0.00007 0.00002 -0.00009 -0.00007 2.58567 R7 2.04414 0.00000 0.00000 0.00001 0.00001 2.04414 R8 2.63436 0.00011 0.00000 0.00014 0.00014 2.63450 R9 2.59379 -0.00008 0.00005 -0.00009 -0.00004 2.59375 R10 2.60232 -0.00005 0.00002 -0.00008 -0.00006 2.60226 R11 2.57754 -0.00004 0.00005 -0.00003 0.00003 2.57757 R12 2.64308 0.00004 -0.00004 0.00006 0.00003 2.64310 R13 2.04395 -0.00000 0.00000 -0.00001 -0.00001 2.04395 R14 2.04857 0.00000 0.00000 0.00001 0.00001 2.04858 R15 2.71744 -0.00010 -0.00001 -0.00020 -0.00022 2.71722 R16 2.70259 0.00003 -0.00003 0.00008 0.00005 2.70264 R17 2.06789 0.00001 0.00007 0.00002 0.00009 2.06798 R18 2.05898 0.00000 -0.00009 0.00001 -0.00008 2.05890 A1 2.18064 0.00006 0.00001 0.00003 0.00004 2.18068 A2 2.10158 0.00007 -0.00002 0.00003 0.00001 2.10160 A3 2.00008 0.00003 -0.00000 -0.00006 -0.00006 2.00002 A4 2.09212 0.00003 0.00002 0.00007 0.00010 2.09222 A5 2.07821 -0.00001 -0.00002 -0.00003 -0.00005 2.07815 A6 2.11167 0.00004 -0.00001 -0.00004 -0.00005 2.11162 A7 2.03625 -0.00002 -0.00000 0.00003 0.00002 2.03628 A8 2.10195 -0.00002 0.00001 -0.00013 -0.00012 2.10183 A9 2.14495 0.00004 -0.00001 0.00010 0.00009 2.14505 A10 2.13053 -0.00001 0.00000 -0.00004 -0.00004 2.13050 A11 2.24277 0.00002 0.00004 0.00006 0.00010 2.24287 A12 1.90949 -0.00001 -0.00005 -0.00002 -0.00008 1.90941 A13 2.13300 0.00002 0.00000 0.00004 0.00004 2.13305 A14 1.91656 -0.00002 -0.00005 -0.00006 -0.00011 1.91646 A15 2.23320 0.00000 0.00003 0.00002 0.00005 2.23325 A16 2.03225 -0.00001 -0.00001 -0.00003 -0.00005 2.03220 A17 2.11944 0.00002 -0.00001 0.00006 0.00005 2.11949 A18 2.13143 -0.00001 0.00003 -0.00003 -0.00000 2.13143 A19 2.12203 -0.00000 0.00002 0.00004 0.00006 2.12209 A20 2.07806 0.00001 -0.00004 -0.00001 -0.00005 2.07801 A21 2.08304 -0.00000 0.00002 -0.00003 -0.00001 2.08303 A22 1.85052 0.00002 -0.00027 0.00008 -0.00020 1.85032 A23 1.87553 0.00003 -0.00010 -0.00001 -0.00011 1.87542 A24 1.90420 -0.00001 -0.00003 0.00008 0.00005 1.90425 A25 1.90641 0.00001 0.00003 0.00007 0.00010 1.90651 A26 1.91401 -0.00001 0.00000 -0.00002 -0.00001 1.91400 A27 1.91267 -0.00001 0.00000 -0.00006 -0.00006 1.91261 A28 1.94950 -0.00001 0.00009 -0.00006 0.00003 1.94952 A29 1.85116 -0.00000 -0.00028 0.00001 -0.00028 1.85089 D1 0.31416 -0.00457 -0.00000 0.00000 -0.00000 0.31416 D2 -2.87926 -0.00337 -0.00019 0.00005 -0.00014 -2.87940 D3 -2.87266 -0.00059 -0.00017 0.00006 -0.00011 -2.87277 D4 0.21710 0.00060 -0.00036 0.00011 -0.00025 0.21685 D5 3.11920 0.00066 -0.00005 0.00015 0.00010 3.11930 D6 -0.03009 0.00074 -0.00001 0.00003 0.00002 -0.03007 D7 0.03045 -0.00056 0.00014 0.00010 0.00025 0.03069 D8 -3.11884 -0.00048 0.00019 -0.00002 0.00016 -3.11868 D9 -3.13092 -0.00065 0.00009 -0.00029 -0.00020 -3.13112 D10 0.02209 -0.00072 0.00017 -0.00026 -0.00009 0.02200 D11 -0.04175 0.00056 -0.00010 -0.00024 -0.00034 -0.04209 D12 3.11125 0.00049 -0.00002 -0.00020 -0.00022 3.11103 D13 -0.00546 0.00025 -0.00010 0.00007 -0.00003 -0.00549 D14 -3.11361 0.00018 0.00044 0.00014 0.00058 -3.11303 D15 -3.13915 0.00017 -0.00014 0.00020 0.00006 -3.13909 D16 0.03589 0.00010 0.00039 0.00027 0.00066 0.03655 D17 -0.00966 0.00007 0.00000 -0.00012 -0.00011 -0.00977 D18 -3.12260 -0.00003 0.00035 0.00006 0.00041 -3.12218 D19 3.10419 0.00013 -0.00044 -0.00017 -0.00061 3.10357 D20 -0.00875 0.00003 -0.00009 0.00000 -0.00009 -0.00884 D21 -3.04644 0.00002 0.00168 -0.00006 0.00162 -3.04482 D22 0.12520 -0.00004 0.00216 0.00000 0.00217 0.12737 D23 -0.00024 -0.00009 0.00005 -0.00002 0.00003 -0.00021 D24 -3.13012 -0.00017 0.00010 -0.00001 0.00009 -3.13003 D25 3.10716 0.00003 -0.00037 -0.00023 -0.00060 3.10656 D26 -0.02271 -0.00005 -0.00032 -0.00023 -0.00054 -0.02326 D27 -0.11096 -0.00002 -0.00201 -0.00002 -0.00203 -0.11299 D28 3.06138 -0.00012 -0.00164 0.00017 -0.00147 3.05991 D29 0.02551 -0.00022 -0.00000 0.00019 0.00019 0.02570 D30 -3.12753 -0.00015 -0.00008 0.00016 0.00008 -3.12745 D31 -3.12788 -0.00014 -0.00005 0.00019 0.00013 -3.12775 D32 0.00226 -0.00006 -0.00013 0.00015 0.00002 0.00229 D33 0.18622 -0.00000 0.00333 0.00003 0.00335 0.18957 D34 -1.88781 -0.00001 0.00340 0.00001 0.00340 -1.88441 D35 2.25986 0.00000 0.00329 -0.00002 0.00327 2.26313 D36 -0.19123 0.00002 -0.00338 -0.00002 -0.00340 -0.19463 D37 1.87648 0.00002 -0.00347 0.00006 -0.00341 1.87307 D38 -2.26085 -0.00000 -0.00335 -0.00007 -0.00342 -2.26427 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005185 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-1.101604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021531 -0.240439 0.025021 2 6 0 0.000933 0.013365 1.209320 3 6 0 1.206328 -0.018064 2.056615 4 6 0 2.485189 0.016096 1.461104 5 6 0 3.558289 0.011125 2.309993 6 6 0 3.405964 -0.019240 3.695432 7 6 0 2.167662 -0.034755 4.297640 8 6 0 1.059835 -0.018157 3.443989 9 1 0 0.062204 -0.015954 3.868153 10 1 0 2.064017 -0.047649 5.374195 11 8 0 4.630480 0.007603 4.295690 12 6 0 5.594900 -0.098799 3.234512 13 8 0 4.893938 0.069726 1.999339 14 1 0 6.053209 -1.092056 3.265283 15 1 0 6.337402 0.691022 3.343761 16 1 0 2.587751 0.037236 0.384470 17 1 0 -0.938212 0.251917 1.750769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211398 0.000000 3 C 2.384211 1.473728 0.000000 4 C 2.900308 2.496984 1.411129 0.000000 5 C 4.254350 3.723744 2.365750 1.368277 0.000000 6 C 5.026785 4.216166 2.743013 2.416878 1.394118 7 C 4.805220 3.772897 2.438572 2.854706 2.426249 8 C 3.592785 2.473058 1.395087 2.442261 2.743916 9 H 3.850593 2.659701 2.142590 3.415518 3.827689 10 H 5.744593 4.648250 3.426783 3.936208 3.409639 11 O 6.319916 5.564029 4.091324 3.554888 2.256678 12 C 6.470331 5.950332 4.544615 3.581687 2.239330 13 O 5.306219 4.956693 3.689100 2.468734 1.372552 14 H 6.937364 6.486832 5.109462 4.148956 2.890366 15 H 7.233096 6.720558 5.337366 4.340446 3.042105 16 H 2.648520 2.715249 2.169668 1.081714 2.156448 17 H 2.015174 1.109986 2.182999 3.443718 4.537536 6 7 8 9 10 6 C 0.000000 7 C 1.377057 0.000000 8 C 2.359565 1.398669 0.000000 9 H 3.348219 2.148899 1.084060 0.000000 10 H 2.149389 1.081610 2.175993 2.505279 0.000000 11 O 1.363990 2.463183 3.670908 4.588299 2.784413 12 C 2.238351 3.588913 4.540616 5.569478 4.128922 13 O 2.258033 3.567307 4.098180 5.181260 4.405892 14 H 2.888576 4.157057 5.110673 6.116665 4.631625 15 H 3.036688 4.338590 5.325945 6.336632 4.788540 16 H 3.411031 3.936312 3.420271 4.303169 5.017854 17 H 4.767296 4.026809 2.632894 2.357096 4.715118 11 12 13 14 15 11 O 0.000000 12 C 1.437889 0.000000 13 O 2.312249 1.430175 0.000000 14 H 2.072474 1.094328 2.072742 0.000000 15 H 2.070462 1.089524 2.068108 1.807288 0.000000 16 H 4.412625 4.145381 2.815556 4.645835 4.821278 17 H 6.127532 6.708655 5.840287 7.278736 7.460898 16 17 16 H 0.000000 17 H 3.787516 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8902169 0.7480338 0.5978905 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6658157275 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.10D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.69D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000125 -0.000628 -0.000013 Rot= 1.000000 0.000004 0.000004 -0.000127 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(RB3LYP) = -534.266762566 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000738624 0.004076215 -0.000891827 2 6 -0.001045626 -0.007663753 0.001255729 3 6 0.000217884 0.007015598 -0.000180897 4 6 0.000129103 -0.003420733 -0.000125877 5 6 0.000016827 -0.000000759 -0.000123261 6 6 -0.000039206 -0.000019377 0.000104145 7 6 0.000074876 0.000008834 0.000015195 8 6 -0.000013310 -0.000013798 -0.000060081 9 1 -0.000000364 0.000009932 0.000004988 10 1 -0.000009080 -0.000009094 -0.000002606 11 8 0.000033145 0.000003287 -0.000074273 12 6 -0.000065702 -0.000005977 0.000081775 13 8 -0.000042827 0.000015515 0.000000322 14 1 0.000012128 -0.000002148 -0.000000926 15 1 0.000002001 0.000000937 -0.000006638 16 1 -0.000016949 -0.000007314 -0.000004845 17 1 0.000008477 0.000012635 0.000009074 ------------------------------------------------------------------- Cartesian Forces: Max 0.007663753 RMS 0.001659503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004573727 RMS 0.000654491 Search for a local minimum. Step number 8 out of a maximum of 95 on scan point 3 out of 41 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 1 2 3 4 5 6 7 8 DE= -1.60D-07 DEPred=-1.10D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 9.21D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00099 0.01625 0.02020 0.02124 0.02162 Eigenvalues --- 0.02244 0.02260 0.02282 0.02348 0.02895 Eigenvalues --- 0.04696 0.07949 0.09303 0.09941 0.11950 Eigenvalues --- 0.15675 0.15781 0.16003 0.16592 0.19564 Eigenvalues --- 0.22122 0.22573 0.23483 0.24664 0.24839 Eigenvalues --- 0.25257 0.28668 0.32612 0.34255 0.34694 Eigenvalues --- 0.35502 0.35754 0.35802 0.36361 0.36832 Eigenvalues --- 0.40618 0.41905 0.43870 0.45803 0.46326 Eigenvalues --- 0.48742 0.49660 0.51194 0.990661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.55481765D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.31103 -0.31103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035530 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28921 0.00000 0.00001 0.00001 0.00003 2.28924 R2 2.78494 -0.00005 -0.00005 -0.00011 -0.00016 2.78479 R3 2.09757 0.00000 -0.00000 0.00000 0.00000 2.09757 R4 2.66665 0.00004 0.00003 0.00012 0.00015 2.66680 R5 2.63633 -0.00004 -0.00000 -0.00006 -0.00007 2.63626 R6 2.58567 -0.00005 -0.00002 -0.00009 -0.00011 2.58556 R7 2.04414 0.00000 0.00000 0.00001 0.00001 2.04415 R8 2.63450 0.00008 0.00004 0.00015 0.00019 2.63469 R9 2.59375 -0.00005 -0.00001 -0.00009 -0.00011 2.59364 R10 2.60226 -0.00004 -0.00002 -0.00009 -0.00011 2.60215 R11 2.57757 -0.00002 0.00001 -0.00003 -0.00002 2.57755 R12 2.64310 0.00003 0.00001 0.00007 0.00008 2.64318 R13 2.04395 -0.00000 -0.00000 -0.00000 -0.00001 2.04394 R14 2.04858 0.00000 0.00000 0.00001 0.00001 2.04859 R15 2.71722 -0.00007 -0.00007 -0.00021 -0.00028 2.71694 R16 2.70264 0.00001 0.00001 0.00007 0.00009 2.70273 R17 2.06798 0.00001 0.00003 0.00002 0.00005 2.06803 R18 2.05890 0.00000 -0.00002 0.00001 -0.00002 2.05889 A1 2.18068 0.00005 0.00001 0.00001 0.00003 2.18071 A2 2.10160 0.00007 0.00000 0.00004 0.00004 2.10164 A3 2.00002 0.00004 -0.00002 -0.00004 -0.00006 1.99996 A4 2.09222 0.00001 0.00003 0.00005 0.00008 2.09230 A5 2.07815 -0.00001 -0.00002 -0.00002 -0.00003 2.07812 A6 2.11162 0.00005 -0.00002 -0.00003 -0.00004 2.11158 A7 2.03628 -0.00002 0.00001 0.00002 0.00003 2.03630 A8 2.10183 -0.00000 -0.00004 -0.00012 -0.00015 2.10168 A9 2.14505 0.00003 0.00003 0.00010 0.00013 2.14517 A10 2.13050 -0.00000 -0.00001 -0.00003 -0.00004 2.13045 A11 2.24287 0.00002 0.00003 0.00005 0.00008 2.24295 A12 1.90941 -0.00001 -0.00002 -0.00002 -0.00004 1.90936 A13 2.13305 0.00002 0.00001 0.00003 0.00005 2.13309 A14 1.91646 -0.00002 -0.00003 -0.00005 -0.00009 1.91637 A15 2.23325 0.00000 0.00002 0.00002 0.00003 2.23329 A16 2.03220 -0.00001 -0.00001 -0.00003 -0.00004 2.03216 A17 2.11949 0.00001 0.00001 0.00007 0.00008 2.11958 A18 2.13143 -0.00001 -0.00000 -0.00004 -0.00004 2.13139 A19 2.12209 -0.00001 0.00002 0.00003 0.00005 2.12214 A20 2.07801 0.00001 -0.00001 0.00001 -0.00001 2.07800 A21 2.08303 0.00000 -0.00000 -0.00004 -0.00005 2.08299 A22 1.85032 0.00001 -0.00006 0.00006 -0.00001 1.85032 A23 1.87542 0.00002 -0.00004 0.00002 -0.00001 1.87540 A24 1.90425 -0.00001 0.00002 0.00009 0.00010 1.90436 A25 1.90651 0.00001 0.00003 0.00004 0.00008 1.90659 A26 1.91400 -0.00001 -0.00000 -0.00001 -0.00002 1.91398 A27 1.91261 -0.00001 -0.00002 -0.00008 -0.00010 1.91251 A28 1.94952 -0.00000 0.00001 -0.00006 -0.00005 1.94947 A29 1.85089 -0.00000 -0.00009 -0.00001 -0.00010 1.85079 D1 0.31416 -0.00457 -0.00000 0.00000 -0.00000 0.31416 D2 -2.87940 -0.00337 -0.00004 0.00022 0.00018 -2.87922 D3 -2.87277 -0.00059 -0.00003 0.00015 0.00011 -2.87266 D4 0.21685 0.00061 -0.00008 0.00037 0.00029 0.21715 D5 3.11930 0.00066 0.00003 0.00022 0.00025 3.11955 D6 -0.03007 0.00074 0.00001 0.00012 0.00012 -0.02995 D7 0.03069 -0.00056 0.00008 -0.00001 0.00007 0.03076 D8 -3.11868 -0.00048 0.00005 -0.00011 -0.00006 -3.11874 D9 -3.13112 -0.00064 -0.00006 -0.00030 -0.00036 -3.13148 D10 0.02200 -0.00072 -0.00003 -0.00034 -0.00037 0.02163 D11 -0.04209 0.00057 -0.00011 -0.00007 -0.00018 -0.04227 D12 3.11103 0.00049 -0.00007 -0.00012 -0.00019 3.11084 D13 -0.00549 0.00025 -0.00001 0.00009 0.00008 -0.00540 D14 -3.11303 0.00018 0.00018 0.00013 0.00031 -3.11272 D15 -3.13909 0.00017 0.00002 0.00020 0.00022 -3.13888 D16 0.03655 0.00010 0.00021 0.00024 0.00044 0.03700 D17 -0.00977 0.00008 -0.00004 -0.00010 -0.00013 -0.00990 D18 -3.12218 -0.00003 0.00013 0.00002 0.00015 -3.12203 D19 3.10357 0.00013 -0.00019 -0.00013 -0.00032 3.10326 D20 -0.00884 0.00003 -0.00003 -0.00001 -0.00003 -0.00888 D21 -3.04482 0.00002 0.00050 -0.00003 0.00047 -3.04435 D22 0.12737 -0.00004 0.00067 -0.00000 0.00067 0.12804 D23 -0.00021 -0.00009 0.00001 0.00001 0.00002 -0.00019 D24 -3.13003 -0.00017 0.00003 -0.00005 -0.00002 -3.13005 D25 3.10656 0.00003 -0.00019 -0.00013 -0.00032 3.10625 D26 -0.02326 -0.00005 -0.00017 -0.00019 -0.00036 -0.02362 D27 -0.11299 -0.00001 -0.00063 -0.00000 -0.00064 -0.11363 D28 3.05991 -0.00012 -0.00046 0.00012 -0.00033 3.05958 D29 0.02570 -0.00023 0.00006 0.00007 0.00013 0.02583 D30 -3.12745 -0.00015 0.00002 0.00011 0.00014 -3.12731 D31 -3.12775 -0.00015 0.00004 0.00014 0.00018 -3.12757 D32 0.00229 -0.00006 0.00001 0.00018 0.00019 0.00247 D33 0.18957 -0.00001 0.00104 0.00001 0.00105 0.19062 D34 -1.88441 -0.00001 0.00106 -0.00004 0.00102 -1.88339 D35 2.26313 -0.00000 0.00102 -0.00005 0.00096 2.26409 D36 -0.19463 0.00003 -0.00106 -0.00001 -0.00107 -0.19570 D37 1.87307 0.00002 -0.00106 0.00010 -0.00096 1.87211 D38 -2.26427 0.00000 -0.00106 -0.00003 -0.00109 -2.26536 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001487 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-5.956570D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4737 -DE/DX = 0.0 ! ! R3 R(2,17) 1.11 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3951 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3683 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3941 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3726 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3771 -DE/DX = 0.0 ! ! R11 R(6,11) 1.364 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3987 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4379 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.4302 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0943 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0895 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.9437 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.4127 -DE/DX = 0.0001 ! ! A3 A(3,2,17) 114.5927 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.8752 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.0695 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9869 -DE/DX = 0.0 ! ! A7 A(3,4,5) 116.6701 -DE/DX = 0.0 ! ! A8 A(3,4,16) 120.4263 -DE/DX = 0.0 ! ! A9 A(5,4,16) 122.902 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0685 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.507 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.4011 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.2145 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8048 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9561 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.4367 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.438 -DE/DX = 0.0 ! ! A18 A(8,7,10) 122.1218 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.5866 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.0612 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3489 -DE/DX = 0.0 ! ! A22 A(6,11,12) 106.0156 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4534 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1057 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2351 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.6639 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5844 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6995 -DE/DX = 0.0 ! ! A29 A(5,13,12) 106.0479 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 17.9999 -DE/DX = -0.0046 ! ! D2 D(1,2,3,8) -164.9777 -DE/DX = -0.0034 ! ! D3 D(17,2,3,4) -164.5977 -DE/DX = -0.0006 ! ! D4 D(17,2,3,8) 12.4247 -DE/DX = 0.0006 ! ! D5 D(2,3,4,5) 178.7228 -DE/DX = 0.0007 ! ! D6 D(2,3,4,16) -1.7229 -DE/DX = 0.0007 ! ! D7 D(8,3,4,5) 1.7586 -DE/DX = -0.0006 ! ! D8 D(8,3,4,16) -178.6871 -DE/DX = -0.0005 ! ! D9 D(2,3,8,7) -179.3998 -DE/DX = -0.0006 ! ! D10 D(2,3,8,9) 1.2606 -DE/DX = -0.0007 ! ! D11 D(4,3,8,7) -2.4116 -DE/DX = 0.0006 ! ! D12 D(4,3,8,9) 178.2489 -DE/DX = 0.0005 ! ! D13 D(3,4,5,6) -0.3145 -DE/DX = 0.0002 ! ! D14 D(3,4,5,13) -178.3634 -DE/DX = 0.0002 ! ! D15 D(16,4,5,6) -179.8567 -DE/DX = 0.0002 ! ! D16 D(16,4,5,13) 2.0943 -DE/DX = 0.0001 ! ! D17 D(4,5,6,7) -0.5597 -DE/DX = 0.0001 ! ! D18 D(4,5,6,11) -178.8879 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 177.8217 -DE/DX = 0.0001 ! ! D20 D(13,5,6,11) -0.5065 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -174.4552 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.2976 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -0.012 -DE/DX = -0.0001 ! ! D24 D(5,6,7,10) -179.3375 -DE/DX = -0.0002 ! ! D25 D(11,6,7,8) 177.993 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.3326 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -6.4741 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 175.3199 -DE/DX = -0.0001 ! ! D29 D(6,7,8,3) 1.4727 -DE/DX = -0.0002 ! ! D30 D(6,7,8,9) -179.1896 -DE/DX = -0.0001 ! ! D31 D(10,7,8,3) -179.2068 -DE/DX = -0.0001 ! ! D32 D(10,7,8,9) 0.1309 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 10.8615 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -107.9685 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 129.6678 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -11.1516 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 107.3189 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -129.733 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01220877 RMS(Int)= 0.01111827 Iteration 2 RMS(Cart)= 0.00044227 RMS(Int)= 0.01111077 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.01111077 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01111077 Iteration 1 RMS(Cart)= 0.00523344 RMS(Int)= 0.00473131 Iteration 2 RMS(Cart)= 0.00224042 RMS(Int)= 0.00527783 Iteration 3 RMS(Cart)= 0.00095724 RMS(Int)= 0.00578962 Iteration 4 RMS(Cart)= 0.00040868 RMS(Int)= 0.00604501 Iteration 5 RMS(Cart)= 0.00017443 RMS(Int)= 0.00615970 Iteration 6 RMS(Cart)= 0.00007444 RMS(Int)= 0.00620962 Iteration 7 RMS(Cart)= 0.00003176 RMS(Int)= 0.00623109 Iteration 8 RMS(Cart)= 0.00001355 RMS(Int)= 0.00624028 Iteration 9 RMS(Cart)= 0.00000578 RMS(Int)= 0.00624421 Iteration 10 RMS(Cart)= 0.00000247 RMS(Int)= 0.00624589 Iteration 11 RMS(Cart)= 0.00000105 RMS(Int)= 0.00624660 Iteration 12 RMS(Cart)= 0.00000045 RMS(Int)= 0.00624691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.045594 -0.319321 0.047773 2 6 0 0.004259 0.042887 1.203113 3 6 0 1.207752 -0.022426 2.051084 4 6 0 2.488389 0.026682 1.459528 5 6 0 3.560216 0.015525 2.309833 6 6 0 3.405918 -0.025001 3.694583 7 6 0 2.166810 -0.041595 4.294282 8 6 0 1.060532 -0.019277 3.438645 9 1 0 0.062418 -0.012578 3.861635 10 1 0 2.061167 -0.056899 5.370609 11 8 0 4.629398 -0.001059 4.296952 12 6 0 5.595450 -0.099200 3.236757 13 8 0 4.896227 0.079289 2.001849 14 1 0 6.054363 -1.092408 3.260198 15 1 0 6.337321 0.690139 3.353457 16 1 0 2.592929 0.060558 0.383400 17 1 0 -0.929199 0.287662 1.751586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211812 0.000000 3 C 2.381654 1.473675 0.000000 4 C 2.921273 2.497382 1.411517 0.000000 5 C 4.269766 3.724300 2.366955 1.368195 0.000000 6 C 5.029788 4.217027 2.744636 2.416609 1.393909 7 C 4.796321 3.773472 2.439692 2.853753 2.425465 8 C 3.579323 2.473294 1.395353 2.440859 2.742963 9 H 3.827702 2.659737 2.142425 3.414235 3.826679 10 H 5.730609 4.648532 3.427645 3.935233 3.408921 11 O 6.325533 5.564682 4.092926 3.554668 2.256561 12 C 6.483783 5.951245 4.545724 3.581650 2.239314 13 O 5.329061 4.956880 3.690205 2.468717 1.372532 14 H 6.937348 6.490320 5.108468 4.148607 2.889892 15 H 7.258660 6.719419 5.340074 4.340670 3.042460 16 H 2.686775 2.715411 2.169510 1.081724 2.156111 17 H 2.012999 1.109991 2.180003 3.439959 4.532168 6 7 8 9 10 6 C 0.000000 7 C 1.376700 0.000000 8 C 2.359315 1.398736 0.000000 9 H 3.347693 2.148602 1.084065 0.000000 10 H 2.149055 1.081607 2.176044 2.504788 0.000000 11 O 1.363938 2.462923 3.670671 4.587695 2.784182 12 C 2.238116 3.588489 4.540113 5.568880 4.128713 13 O 2.257708 3.566452 4.097152 5.180054 4.405071 14 H 2.888305 4.157716 5.110948 6.118101 4.633759 15 H 3.036596 4.337481 5.324943 6.334545 4.786696 16 H 3.410601 3.935354 3.418938 4.301971 5.016853 17 H 4.760906 4.019824 2.626673 2.350693 4.707264 11 12 13 14 15 11 O 0.000000 12 C 1.437673 0.000000 13 O 2.311959 1.430303 0.000000 14 H 2.072782 1.094354 2.073063 0.000000 15 H 2.070009 1.089517 2.068026 1.807273 0.000000 16 H 4.412130 4.145154 2.815121 4.646161 4.820589 17 H 6.120478 6.702719 5.834521 7.276718 7.451864 16 17 16 H 0.000000 17 H 3.785353 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9021209 0.7455906 0.5976988 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.5837092431 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.25D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.87D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.008160 -0.043596 0.007513 Rot= 0.999996 0.002404 -0.000565 -0.001024 Ang= 0.31 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(RB3LYP) = -534.264652766 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001912242 0.009808176 -0.002961168 2 6 -0.004436122 -0.023696688 0.005278790 3 6 0.002711433 0.014697754 -0.000224567 4 6 -0.000469893 -0.004791763 -0.000554260 5 6 0.000256272 -0.000189355 0.000170577 6 6 0.000023109 -0.000005384 -0.000197005 7 6 -0.000159740 -0.000386017 -0.000099067 8 6 -0.000519074 -0.000323464 -0.000192140 9 1 -0.000009562 0.000135546 0.000073316 10 1 -0.000066012 -0.000072434 -0.000010437 11 8 0.000215736 -0.000020050 0.000083494 12 6 -0.000096500 0.000175614 0.000047631 13 8 0.000094264 0.000049872 -0.000117006 14 1 -0.000040340 -0.000024050 -0.000005641 15 1 0.000040379 -0.000022061 -0.000030309 16 1 0.000201936 -0.000121613 -0.000029538 17 1 0.000341873 0.004785917 -0.001232669 ------------------------------------------------------------------- Cartesian Forces: Max 0.023696688 RMS 0.004406194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010863190 RMS 0.001738802 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 4 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00099 0.01631 0.02021 0.02124 0.02163 Eigenvalues --- 0.02244 0.02260 0.02282 0.02350 0.02899 Eigenvalues --- 0.04725 0.07952 0.09303 0.09941 0.11947 Eigenvalues --- 0.15675 0.15780 0.16002 0.16585 0.19562 Eigenvalues --- 0.22133 0.22606 0.23457 0.24638 0.24814 Eigenvalues --- 0.25230 0.28666 0.32612 0.34255 0.34694 Eigenvalues --- 0.35502 0.35754 0.35802 0.36359 0.36829 Eigenvalues --- 0.40615 0.41898 0.43867 0.45797 0.46325 Eigenvalues --- 0.48741 0.49659 0.51194 0.990661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06766146D-03 EMin= 9.89144343D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02042886 RMS(Int)= 0.00114337 Iteration 2 RMS(Cart)= 0.00105905 RMS(Int)= 0.00032593 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00032593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032593 Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28999 -0.00019 0.00000 -0.00107 -0.00107 2.28893 R2 2.78484 0.00075 0.00000 0.00438 0.00438 2.78922 R3 2.09758 0.00016 0.00000 0.00019 0.00019 2.09777 R4 2.66738 -0.00005 0.00000 -0.00254 -0.00254 2.66484 R5 2.63683 -0.00028 0.00000 0.00045 0.00045 2.63729 R6 2.58551 0.00016 0.00000 0.00243 0.00243 2.58795 R7 2.04416 0.00005 0.00000 -0.00008 -0.00008 2.04408 R8 2.63411 -0.00003 0.00000 -0.00288 -0.00288 2.63123 R9 2.59371 0.00005 0.00000 0.00124 0.00124 2.59495 R10 2.60159 0.00034 0.00000 0.00207 0.00207 2.60365 R11 2.57747 0.00019 0.00000 0.00160 0.00160 2.57907 R12 2.64323 -0.00004 0.00000 -0.00122 -0.00122 2.64201 R13 2.04394 -0.00000 0.00000 0.00008 0.00008 2.04402 R14 2.04859 0.00004 0.00000 -0.00007 -0.00007 2.04852 R15 2.71681 0.00000 0.00000 0.00249 0.00249 2.71930 R16 2.70288 -0.00001 0.00000 -0.00044 -0.00045 2.70244 R17 2.06803 0.00000 0.00000 0.00010 0.00010 2.06813 R18 2.05889 0.00001 0.00000 -0.00038 -0.00038 2.05851 A1 2.17602 0.00160 0.00000 0.00608 0.00435 2.18037 A2 2.09718 -0.00031 0.00000 0.00253 0.00079 2.09798 A3 1.99569 0.00102 0.00000 0.00859 0.00685 2.00255 A4 2.09237 0.00013 0.00000 -0.00071 -0.00072 2.09165 A5 2.07823 -0.00043 0.00000 -0.00083 -0.00083 2.07740 A6 2.10877 0.00047 0.00000 0.00202 0.00202 2.11079 A7 2.03757 -0.00014 0.00000 -0.00081 -0.00081 2.03676 A8 2.10098 0.00027 0.00000 0.00387 0.00387 2.10485 A9 2.14458 -0.00014 0.00000 -0.00306 -0.00306 2.14152 A10 2.13048 -0.00012 0.00000 0.00004 0.00004 2.13052 A11 2.24300 0.00001 0.00000 -0.00107 -0.00106 2.24194 A12 1.90924 0.00012 0.00000 0.00096 0.00095 1.91019 A13 2.13262 0.00002 0.00000 -0.00027 -0.00027 2.13234 A14 1.91658 -0.00007 0.00000 0.00037 0.00036 1.91694 A15 2.23344 0.00006 0.00000 -0.00015 -0.00014 2.23330 A16 2.03220 0.00010 0.00000 0.00086 0.00085 2.03305 A17 2.11948 0.00002 0.00000 -0.00102 -0.00103 2.11845 A18 2.13142 -0.00012 0.00000 0.00010 0.00010 2.13152 A19 2.12330 -0.00030 0.00000 -0.00188 -0.00188 2.12142 A20 2.07735 0.00022 0.00000 0.00095 0.00095 2.07830 A21 2.08245 0.00008 0.00000 0.00088 0.00088 2.08332 A22 1.85030 -0.00004 0.00000 -0.00218 -0.00220 1.84810 A23 1.87516 0.00010 0.00000 -0.00020 -0.00022 1.87494 A24 1.90492 -0.00009 0.00000 -0.00125 -0.00125 1.90367 A25 1.90615 0.00007 0.00000 0.00011 0.00011 1.90626 A26 1.91426 -0.00007 0.00000 -0.00081 -0.00081 1.91346 A27 1.91234 -0.00001 0.00000 0.00123 0.00124 1.91358 A28 1.94947 0.00000 0.00000 0.00087 0.00087 1.95034 A29 1.85076 -0.00008 0.00000 -0.00171 -0.00174 1.84903 D1 0.47124 -0.01086 0.00000 0.00000 -0.00000 0.47123 D2 -2.76332 -0.00875 0.00000 0.00595 0.00593 -2.75739 D3 -2.85181 0.00366 0.00000 0.10845 0.10851 -2.74330 D4 0.19682 0.00578 0.00000 0.11440 0.11444 0.31126 D5 3.09706 0.00123 0.00000 0.00307 0.00306 3.10013 D6 -0.05529 0.00128 0.00000 0.00295 0.00295 -0.05235 D7 0.05009 -0.00087 0.00000 -0.00283 -0.00282 0.04726 D8 -3.10227 -0.00082 0.00000 -0.00294 -0.00294 -3.10521 D9 -3.10974 -0.00134 0.00000 -0.00837 -0.00837 -3.11811 D10 0.04617 -0.00135 0.00000 -0.00459 -0.00458 0.04159 D11 -0.06201 0.00078 0.00000 -0.00252 -0.00252 -0.06453 D12 3.09391 0.00077 0.00000 0.00127 0.00126 3.09517 D13 -0.01388 0.00046 0.00000 0.00411 0.00411 -0.00977 D14 -3.11876 0.00032 0.00000 0.00670 0.00670 -3.11207 D15 3.13877 0.00040 0.00000 0.00418 0.00418 -3.14023 D16 0.03389 0.00027 0.00000 0.00677 0.00677 0.04066 D17 -0.01266 0.00012 0.00000 0.00007 0.00007 -0.01259 D18 -3.12104 -0.00006 0.00000 0.00134 0.00134 -3.11970 D19 3.09849 0.00022 0.00000 -0.00211 -0.00211 3.09637 D20 -0.00990 0.00004 0.00000 -0.00084 -0.00085 -0.01074 D21 -3.04520 0.00003 0.00000 0.00569 0.00569 -3.03951 D22 0.12937 -0.00009 0.00000 0.00802 0.00803 0.13740 D23 0.00296 -0.00025 0.00000 -0.00537 -0.00537 -0.00242 D24 -3.12404 -0.00031 0.00000 -0.00037 -0.00037 -3.12441 D25 3.10492 -0.00003 0.00000 -0.00687 -0.00688 3.09804 D26 -0.02208 -0.00010 0.00000 -0.00187 -0.00188 -0.02396 D27 -0.11338 0.00002 0.00000 -0.00654 -0.00653 -0.11991 D28 3.06386 -0.00017 0.00000 -0.00517 -0.00517 3.05869 D29 0.03389 -0.00021 0.00000 0.00646 0.00646 0.04035 D30 -3.12207 -0.00020 0.00000 0.00266 0.00266 -3.11940 D31 -3.12241 -0.00015 0.00000 0.00141 0.00141 -3.12100 D32 0.00482 -0.00013 0.00000 -0.00238 -0.00239 0.00243 D33 0.19115 -0.00006 0.00000 0.01141 0.01141 0.20256 D34 -1.88336 0.00002 0.00000 0.01318 0.01318 -1.87018 D35 2.26405 0.00003 0.00000 0.01283 0.01282 2.27687 D36 -0.19684 0.00009 0.00000 -0.01189 -0.01189 -0.20874 D37 1.87165 0.00001 0.00000 -0.01396 -0.01396 1.85769 D38 -2.26575 -0.00004 0.00000 -0.01259 -0.01259 -2.27833 Item Value Threshold Converged? Maximum Force 0.005125 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.153919 0.001800 NO RMS Displacement 0.020465 0.001200 NO Predicted change in Energy=-5.484505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.052510 -0.345212 0.053236 2 6 0 0.001265 0.021926 1.206250 3 6 0 1.207614 -0.032323 2.054974 4 6 0 2.485882 0.020658 1.461834 5 6 0 3.559400 0.016207 2.312139 6 6 0 3.406627 -0.026226 3.695468 7 6 0 2.166983 -0.051707 4.296257 8 6 0 1.059890 -0.029722 3.442725 9 1 0 0.062049 -0.027328 3.866314 10 1 0 2.063100 -0.068763 5.372769 11 8 0 4.630859 0.007334 4.297768 12 6 0 5.595711 -0.091654 3.234772 13 8 0 4.894910 0.092108 2.001808 14 1 0 6.049251 -1.087456 3.255069 15 1 0 6.341164 0.693825 3.352798 16 1 0 2.592752 0.052200 0.385906 17 1 0 -0.916588 0.369112 1.725198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211248 0.000000 3 C 2.385951 1.475992 0.000000 4 C 2.925994 2.497728 1.410174 0.000000 5 C 4.275413 3.726036 2.366302 1.369482 0.000000 6 C 5.033213 4.218414 2.743523 2.416421 1.392386 7 C 4.797449 3.774109 2.438056 2.853224 2.424904 8 C 3.581284 2.474908 1.395593 2.441294 2.743699 9 H 3.828020 2.661214 2.143198 3.414497 3.827377 10 H 5.731461 4.649652 3.426506 3.934736 3.407871 11 O 6.330425 5.566942 4.092714 3.555788 2.256286 12 C 6.487593 5.951943 4.544320 3.581475 2.238180 13 O 5.335273 4.958386 3.689778 2.469836 1.373191 14 H 6.930667 6.481244 5.098528 4.140194 2.882108 15 H 7.269509 6.727067 5.344621 4.346504 3.046366 16 H 2.695554 2.718397 2.170608 1.081682 2.155476 17 H 2.013044 1.110090 2.186809 3.430391 4.528080 6 7 8 9 10 6 C 0.000000 7 C 1.377793 0.000000 8 C 2.360311 1.398090 0.000000 9 H 3.348939 2.148533 1.084029 0.000000 10 H 2.149468 1.081647 2.175551 2.505060 0.000000 11 O 1.364784 2.464584 3.672097 4.589268 2.784745 12 C 2.237992 3.589501 4.541008 5.569954 4.129273 13 O 2.257758 3.567459 4.098592 5.181427 4.405497 14 H 2.881600 4.150765 5.103699 6.110980 4.627287 15 H 3.040954 4.343928 5.331366 6.341217 4.792041 16 H 3.409068 3.934834 3.420601 4.303953 5.016369 17 H 4.767436 4.036811 2.648666 2.387315 4.730227 11 12 13 14 15 11 O 0.000000 12 C 1.438992 0.000000 13 O 2.312648 1.430067 0.000000 14 H 2.073070 1.094409 2.072327 0.000000 15 H 2.071082 1.089315 2.068547 1.807685 0.000000 16 H 4.411185 4.141799 2.812946 4.634469 4.823351 17 H 6.125616 6.700832 5.824667 7.279080 7.445097 16 17 16 H 0.000000 17 H 3.769562 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9014722 0.7447323 0.5973517 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.4355811331 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.27D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.96D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.006488 -0.032912 0.007631 Rot= 0.999998 0.000554 -0.000456 -0.002041 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.265217458 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001973113 0.005922958 -0.001535572 2 6 -0.002672327 -0.011794190 0.002426855 3 6 0.000153582 0.011077518 -0.000389666 4 6 0.000630631 -0.005101266 -0.000197554 5 6 0.000049503 0.000089727 -0.000964131 6 6 -0.000313311 -0.000192562 0.000851963 7 6 0.000616774 0.000247326 0.000085034 8 6 -0.000181655 -0.000551675 -0.000437744 9 1 0.000009146 0.000063722 0.000062798 10 1 -0.000074433 -0.000071005 -0.000014333 11 8 0.000320475 -0.000003879 -0.000567025 12 6 -0.000500659 -0.000095193 0.000548537 13 8 -0.000267342 0.000093499 0.000086276 14 1 0.000080083 -0.000007566 0.000028602 15 1 -0.000011535 0.000027781 -0.000062470 16 1 -0.000092557 -0.000092228 -0.000064745 17 1 0.000280511 0.000387032 0.000143175 ------------------------------------------------------------------- Cartesian Forces: Max 0.011794190 RMS 0.002608303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006961147 RMS 0.001010132 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 4 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.65D-04 DEPred=-5.48D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 7.1352D-01 4.8941D-01 Trust test= 1.03D+00 RLast= 1.63D-01 DXMaxT set to 4.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.01592 0.02022 0.02121 0.02162 Eigenvalues --- 0.02243 0.02262 0.02281 0.02329 0.02884 Eigenvalues --- 0.04613 0.07953 0.09301 0.09942 0.11942 Eigenvalues --- 0.15675 0.15780 0.16001 0.16666 0.19555 Eigenvalues --- 0.22126 0.22681 0.23464 0.24637 0.24813 Eigenvalues --- 0.25231 0.28682 0.32611 0.34260 0.34701 Eigenvalues --- 0.35503 0.35764 0.35802 0.36534 0.36807 Eigenvalues --- 0.40621 0.41898 0.43886 0.45799 0.46311 Eigenvalues --- 0.48771 0.49700 0.51197 0.990781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28721326D-05 EMin= 9.94234437D-04 Quartic linear search produced a step of 0.07226. Iteration 1 RMS(Cart)= 0.00331123 RMS(Int)= 0.00002790 Iteration 2 RMS(Cart)= 0.00001699 RMS(Int)= 0.00002518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002518 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28893 -0.00042 -0.00008 -0.00032 -0.00040 2.28853 R2 2.78922 -0.00045 0.00032 -0.00117 -0.00086 2.78836 R3 2.09777 -0.00004 0.00001 -0.00014 -0.00013 2.09764 R4 2.66484 0.00021 -0.00018 0.00051 0.00032 2.66517 R5 2.63729 -0.00020 0.00003 -0.00031 -0.00027 2.63702 R6 2.58795 -0.00035 0.00018 -0.00062 -0.00044 2.58750 R7 2.04408 0.00005 -0.00001 0.00011 0.00010 2.04418 R8 2.63123 0.00059 -0.00021 0.00125 0.00104 2.63227 R9 2.59495 -0.00033 0.00009 -0.00056 -0.00047 2.59448 R10 2.60365 -0.00035 0.00015 -0.00076 -0.00061 2.60304 R11 2.57907 -0.00014 0.00012 -0.00012 0.00000 2.57907 R12 2.64201 0.00027 -0.00009 0.00055 0.00046 2.64247 R13 2.04402 -0.00001 0.00001 -0.00002 -0.00001 2.04401 R14 2.04852 0.00002 -0.00000 0.00003 0.00002 2.04854 R15 2.71930 -0.00057 0.00018 -0.00163 -0.00145 2.71785 R16 2.70244 0.00008 -0.00003 0.00028 0.00025 2.70268 R17 2.06813 0.00004 0.00001 0.00020 0.00021 2.06835 R18 2.05851 0.00001 -0.00003 -0.00007 -0.00010 2.05840 A1 2.18037 -0.00016 0.00031 -0.00112 -0.00094 2.17943 A2 2.09798 0.00060 0.00006 0.00244 0.00236 2.10034 A3 2.00255 -0.00005 0.00050 -0.00130 -0.00094 2.00161 A4 2.09165 -0.00003 -0.00005 0.00016 0.00010 2.09175 A5 2.07740 0.00002 -0.00006 0.00039 0.00032 2.07771 A6 2.11079 0.00016 0.00015 0.00004 0.00017 2.11096 A7 2.03676 -0.00010 -0.00006 -0.00004 -0.00010 2.03666 A8 2.10485 -0.00005 0.00028 -0.00069 -0.00042 2.10444 A9 2.14152 0.00015 -0.00022 0.00073 0.00051 2.14203 A10 2.13052 0.00001 0.00000 -0.00002 -0.00002 2.13049 A11 2.24194 0.00013 -0.00008 0.00048 0.00041 2.24234 A12 1.91019 -0.00014 0.00007 -0.00045 -0.00038 1.90981 A13 2.13234 0.00004 -0.00002 0.00013 0.00011 2.13245 A14 1.91694 -0.00011 0.00003 -0.00041 -0.00039 1.91655 A15 2.23330 0.00008 -0.00001 0.00025 0.00024 2.23354 A16 2.03305 -0.00005 0.00006 -0.00022 -0.00016 2.03289 A17 2.11845 0.00011 -0.00007 0.00052 0.00045 2.11889 A18 2.13152 -0.00005 0.00001 -0.00026 -0.00025 2.13126 A19 2.12142 -0.00001 -0.00014 0.00028 0.00015 2.12157 A20 2.07830 0.00007 0.00007 0.00015 0.00022 2.07852 A21 2.08332 -0.00006 0.00006 -0.00041 -0.00035 2.08298 A22 1.84810 0.00009 -0.00016 -0.00001 -0.00018 1.84791 A23 1.87494 0.00014 -0.00002 0.00000 -0.00002 1.87492 A24 1.90367 -0.00002 -0.00009 0.00037 0.00028 1.90395 A25 1.90626 0.00000 0.00001 0.00027 0.00028 1.90654 A26 1.91346 0.00002 -0.00006 0.00035 0.00030 1.91375 A27 1.91358 -0.00012 0.00009 -0.00083 -0.00073 1.91285 A28 1.95034 -0.00002 0.00006 -0.00015 -0.00009 1.95025 A29 1.84903 0.00002 -0.00013 -0.00029 -0.00043 1.84860 D1 0.47123 -0.00696 -0.00000 0.00000 0.00000 0.47124 D2 -2.75739 -0.00502 0.00043 0.00761 0.00804 -2.74935 D3 -2.74330 -0.00062 0.00784 0.00034 0.00818 -2.73512 D4 0.31126 0.00132 0.00827 0.00794 0.01622 0.32748 D5 3.10013 0.00105 0.00022 0.00469 0.00491 3.10503 D6 -0.05235 0.00116 0.00021 0.00384 0.00405 -0.04829 D7 0.04726 -0.00091 -0.00020 -0.00309 -0.00329 0.04397 D8 -3.10521 -0.00081 -0.00021 -0.00393 -0.00414 -3.10935 D9 -3.11811 -0.00100 -0.00060 -0.00436 -0.00496 -3.12307 D10 0.04159 -0.00118 -0.00033 -0.00591 -0.00625 0.03535 D11 -0.06453 0.00095 -0.00018 0.00334 0.00316 -0.06137 D12 3.09517 0.00077 0.00009 0.00179 0.00188 3.09704 D13 -0.00977 0.00041 0.00030 0.00186 0.00215 -0.00762 D14 -3.11207 0.00029 0.00048 0.00154 0.00202 -3.11004 D15 -3.14023 0.00031 0.00030 0.00273 0.00303 -3.13720 D16 0.04066 0.00019 0.00049 0.00241 0.00290 0.04356 D17 -0.01259 0.00010 0.00000 -0.00083 -0.00082 -0.01341 D18 -3.11970 -0.00005 0.00010 0.00020 0.00030 -3.11940 D19 3.09637 0.00020 -0.00015 -0.00055 -0.00070 3.09567 D20 -0.01074 0.00006 -0.00006 0.00048 0.00042 -0.01032 D21 -3.03951 0.00004 0.00041 0.00279 0.00320 -3.03631 D22 0.13740 -0.00007 0.00058 0.00250 0.00308 0.14048 D23 -0.00242 -0.00010 -0.00039 0.00089 0.00051 -0.00191 D24 -3.12441 -0.00029 -0.00003 -0.00129 -0.00132 -3.12573 D25 3.09804 0.00007 -0.00050 -0.00034 -0.00084 3.09720 D26 -0.02396 -0.00012 -0.00014 -0.00253 -0.00267 -0.02663 D27 -0.11991 -0.00005 -0.00047 -0.00333 -0.00380 -0.12371 D28 3.05869 -0.00020 -0.00037 -0.00222 -0.00259 3.05610 D29 0.04035 -0.00042 0.00047 -0.00214 -0.00168 0.03867 D30 -3.11940 -0.00024 0.00019 -0.00058 -0.00038 -3.11979 D31 -3.12100 -0.00023 0.00010 0.00007 0.00017 -3.12083 D32 0.00243 -0.00005 -0.00017 0.00164 0.00147 0.00390 D33 0.20256 0.00002 0.00082 0.00487 0.00570 0.20825 D34 -1.87018 -0.00007 0.00095 0.00425 0.00520 -1.86498 D35 2.27687 -0.00004 0.00093 0.00404 0.00496 2.28183 D36 -0.20874 0.00000 -0.00086 -0.00459 -0.00545 -0.21418 D37 1.85769 0.00007 -0.00101 -0.00395 -0.00496 1.85273 D38 -2.27833 -0.00001 -0.00091 -0.00446 -0.00536 -2.28370 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.017160 0.001800 NO RMS Displacement 0.003314 0.001200 NO Predicted change in Energy=-8.774136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.050725 -0.354293 0.055691 2 6 0 0.001371 0.018794 1.206648 3 6 0 1.207534 -0.029050 2.055233 4 6 0 2.485856 0.023413 1.461755 5 6 0 3.559264 0.019099 2.311821 6 6 0 3.406565 -0.025264 3.695650 7 6 0 2.167335 -0.051933 4.296500 8 6 0 1.060020 -0.029764 3.442864 9 1 0 0.062320 -0.028642 3.866822 10 1 0 2.063202 -0.071698 5.372935 11 8 0 4.631013 0.009316 4.297452 12 6 0 5.594765 -0.092202 3.234738 13 8 0 4.894553 0.096711 2.002066 14 1 0 6.044438 -1.089911 3.253436 15 1 0 6.343423 0.690072 3.353263 16 1 0 2.592108 0.053664 0.385676 17 1 0 -0.914684 0.374665 1.722736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211037 0.000000 3 C 2.384779 1.475539 0.000000 4 C 2.924709 2.497552 1.410346 0.000000 5 C 4.273356 3.725589 2.366176 1.369246 0.000000 6 C 5.030946 4.218106 2.743486 2.416684 1.392935 7 C 4.795381 3.774068 2.438241 2.853579 2.425173 8 C 3.579388 2.474623 1.395450 2.441440 2.743696 9 H 3.826689 2.661295 2.143215 3.414760 3.827392 10 H 5.729017 4.649439 3.426534 3.935100 3.408353 11 O 6.327988 5.566574 4.092582 3.555710 2.256429 12 C 6.484335 5.950759 4.543459 3.580803 2.237729 13 O 5.333626 4.958023 3.689546 2.469642 1.372942 14 H 6.922263 6.475895 5.094777 4.136800 2.879693 15 H 7.269788 6.729056 5.345967 4.347765 3.047351 16 H 2.694418 2.717928 2.170555 1.081735 2.155602 17 H 2.014160 1.110022 2.185715 3.428580 4.526551 6 7 8 9 10 6 C 0.000000 7 C 1.377469 0.000000 8 C 2.360126 1.398333 0.000000 9 H 3.348624 2.148547 1.084042 0.000000 10 H 2.149434 1.081641 2.175616 2.504747 0.000000 11 O 1.364784 2.464439 3.672035 4.589100 2.785118 12 C 2.237217 3.588347 4.539949 5.568799 4.128468 13 O 2.257701 3.567105 4.098237 5.181072 4.405414 14 H 2.878785 4.146963 5.099433 6.106412 4.623773 15 H 3.042050 4.345109 5.332967 6.342913 4.793711 16 H 3.409619 3.935242 3.420622 4.304066 5.016794 17 H 4.767130 4.037957 2.649879 2.390460 4.731913 11 12 13 14 15 11 O 0.000000 12 C 1.438223 0.000000 13 O 2.312118 1.430198 0.000000 14 H 2.072689 1.094521 2.072735 0.000000 15 H 2.070572 1.089261 2.068099 1.807677 0.000000 16 H 4.411473 4.141785 2.813508 4.631457 4.825345 17 H 6.125145 6.699033 5.822587 7.274435 7.445684 16 17 16 H 0.000000 17 H 3.766745 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9011061 0.7450660 0.5976730 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.5005444160 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.24D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.98D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000179 -0.006386 0.000789 Rot= 1.000000 0.000284 -0.000032 -0.000390 Ang= 0.06 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(RB3LYP) = -534.265228364 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001638700 0.005635596 -0.001716311 2 6 -0.002318541 -0.010722564 0.002436222 3 6 0.000452694 0.010243201 -0.000175205 4 6 0.000400883 -0.005024948 -0.000266653 5 6 0.000018696 0.000050208 -0.000496633 6 6 -0.000235554 -0.000039657 0.000462844 7 6 0.000392505 0.000118761 0.000046179 8 6 -0.000151572 -0.000227229 -0.000336574 9 1 0.000003387 0.000033576 0.000039857 10 1 -0.000052814 -0.000030888 -0.000010430 11 8 0.000171750 -0.000039890 -0.000343479 12 6 -0.000231775 -0.000009332 0.000325471 13 8 -0.000120522 0.000004421 0.000046527 14 1 0.000045133 -0.000000973 -0.000015958 15 1 0.000012509 0.000012268 -0.000028351 16 1 -0.000053987 -0.000024725 -0.000016514 17 1 0.000028508 0.000022174 0.000049007 ------------------------------------------------------------------- Cartesian Forces: Max 0.010722564 RMS 0.002407252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006629618 RMS 0.000951442 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 4 out of 41 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 1 2 3 DE= -1.09D-05 DEPred=-8.77D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 8.2308D-01 8.5184D-02 Trust test= 1.24D+00 RLast= 2.84D-02 DXMaxT set to 4.89D-01 ITU= 1 1 0 Eigenvalues --- 0.00103 0.01381 0.02019 0.02090 0.02160 Eigenvalues --- 0.02242 0.02248 0.02278 0.02316 0.02850 Eigenvalues --- 0.05061 0.07942 0.09245 0.09904 0.11937 Eigenvalues --- 0.15421 0.15780 0.16001 0.16633 0.19329 Eigenvalues --- 0.22124 0.22471 0.23462 0.24558 0.24815 Eigenvalues --- 0.25234 0.28500 0.32591 0.33434 0.34408 Eigenvalues --- 0.34882 0.35516 0.35790 0.35805 0.36969 Eigenvalues --- 0.40439 0.41822 0.43180 0.45834 0.46296 Eigenvalues --- 0.48315 0.49420 0.51233 0.984221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.13959028D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95170 0.04830 Iteration 1 RMS(Cart)= 0.00217316 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28853 -0.00018 0.00002 -0.00019 -0.00017 2.28835 R2 2.78836 -0.00007 0.00004 -0.00032 -0.00028 2.78808 R3 2.09764 0.00001 0.00001 0.00002 0.00002 2.09766 R4 2.66517 0.00014 -0.00002 0.00053 0.00051 2.66568 R5 2.63702 -0.00020 0.00001 -0.00051 -0.00050 2.63652 R6 2.58750 -0.00020 0.00002 -0.00048 -0.00046 2.58704 R7 2.04418 0.00001 -0.00000 0.00003 0.00003 2.04421 R8 2.63227 0.00030 -0.00005 0.00081 0.00076 2.63302 R9 2.59448 -0.00014 0.00002 -0.00054 -0.00052 2.59397 R10 2.60304 -0.00018 0.00003 -0.00057 -0.00054 2.60250 R11 2.57907 -0.00005 -0.00000 -0.00014 -0.00014 2.57892 R12 2.64247 0.00019 -0.00002 0.00054 0.00052 2.64299 R13 2.04401 -0.00000 0.00000 -0.00002 -0.00002 2.04398 R14 2.04854 0.00001 -0.00000 0.00004 0.00004 2.04858 R15 2.71785 -0.00029 0.00007 -0.00121 -0.00114 2.71671 R16 2.70268 0.00004 -0.00001 0.00040 0.00039 2.70307 R17 2.06835 0.00002 -0.00001 -0.00004 -0.00005 2.06830 R18 2.05840 0.00001 0.00000 0.00020 0.00021 2.05861 A1 2.17943 0.00002 0.00005 -0.00037 -0.00033 2.17910 A2 2.10034 0.00021 -0.00011 0.00070 0.00058 2.10092 A3 2.00161 0.00009 0.00005 -0.00026 -0.00021 2.00140 A4 2.09175 -0.00003 -0.00000 0.00005 0.00004 2.09179 A5 2.07771 0.00001 -0.00002 0.00015 0.00013 2.07784 A6 2.11096 0.00014 -0.00001 0.00009 0.00008 2.11105 A7 2.03666 -0.00006 0.00000 0.00005 0.00005 2.03671 A8 2.10444 -0.00002 0.00002 -0.00052 -0.00050 2.10394 A9 2.14203 0.00008 -0.00002 0.00047 0.00044 2.14247 A10 2.13049 -0.00002 0.00000 -0.00018 -0.00018 2.13032 A11 2.24234 0.00008 -0.00002 0.00024 0.00022 2.24256 A12 1.90981 -0.00006 0.00002 -0.00003 -0.00001 1.90980 A13 2.13245 0.00003 -0.00001 0.00015 0.00015 2.13260 A14 1.91655 -0.00009 0.00002 -0.00030 -0.00028 1.91627 A15 2.23354 0.00007 -0.00001 0.00016 0.00015 2.23369 A16 2.03289 -0.00001 0.00001 -0.00006 -0.00005 2.03283 A17 2.11889 0.00007 -0.00002 0.00045 0.00043 2.11933 A18 2.13126 -0.00005 0.00001 -0.00037 -0.00036 2.13091 A19 2.12157 -0.00005 -0.00001 0.00002 0.00002 2.12158 A20 2.07852 0.00007 -0.00001 0.00029 0.00028 2.07880 A21 2.08298 -0.00002 0.00002 -0.00029 -0.00028 2.08270 A22 1.84791 0.00009 0.00001 0.00095 0.00095 1.84887 A23 1.87492 0.00004 0.00000 0.00028 0.00027 1.87519 A24 1.90395 0.00000 -0.00001 0.00058 0.00057 1.90452 A25 1.90654 0.00003 -0.00001 0.00024 0.00023 1.90677 A26 1.91375 -0.00002 -0.00001 -0.00011 -0.00013 1.91362 A27 1.91285 -0.00003 0.00004 -0.00051 -0.00047 1.91238 A28 1.95025 -0.00002 0.00000 -0.00044 -0.00043 1.94982 A29 1.84860 0.00003 0.00002 0.00056 0.00058 1.84918 D1 0.47124 -0.00663 -0.00000 0.00000 0.00000 0.47124 D2 -2.74935 -0.00483 -0.00039 0.00411 0.00373 -2.74563 D3 -2.73512 -0.00089 -0.00040 0.00114 0.00075 -2.73437 D4 0.32748 0.00091 -0.00078 0.00526 0.00448 0.33196 D5 3.10503 0.00098 -0.00024 0.00247 0.00223 3.10726 D6 -0.04829 0.00110 -0.00020 0.00191 0.00171 -0.04658 D7 0.04397 -0.00085 0.00016 -0.00173 -0.00157 0.04240 D8 -3.10935 -0.00073 0.00020 -0.00229 -0.00209 -3.11145 D9 -3.12307 -0.00093 0.00024 -0.00234 -0.00210 -3.12517 D10 0.03535 -0.00108 0.00030 -0.00362 -0.00332 0.03202 D11 -0.06137 0.00088 -0.00015 0.00182 0.00167 -0.05970 D12 3.09704 0.00073 -0.00009 0.00054 0.00045 3.09749 D13 -0.00762 0.00037 -0.00010 0.00106 0.00096 -0.00666 D14 -3.11004 0.00026 -0.00010 -0.00020 -0.00030 -3.11035 D15 -3.13720 0.00025 -0.00015 0.00164 0.00150 -3.13570 D16 0.04356 0.00015 -0.00014 0.00037 0.00023 0.04379 D17 -0.01341 0.00011 0.00004 -0.00044 -0.00040 -0.01381 D18 -3.11940 -0.00005 -0.00001 -0.00091 -0.00092 -3.12033 D19 3.09567 0.00020 0.00003 0.00062 0.00066 3.09633 D20 -0.01032 0.00004 -0.00002 0.00015 0.00013 -0.01019 D21 -3.03631 0.00003 -0.00015 -0.00260 -0.00275 -3.03906 D22 0.14048 -0.00006 -0.00015 -0.00373 -0.00388 0.13659 D23 -0.00191 -0.00011 -0.00002 0.00042 0.00039 -0.00152 D24 -3.12573 -0.00027 0.00006 -0.00104 -0.00097 -3.12670 D25 3.09720 0.00008 0.00004 0.00097 0.00101 3.09821 D26 -0.02663 -0.00008 0.00013 -0.00048 -0.00035 -0.02698 D27 -0.12371 -0.00001 0.00018 0.00339 0.00358 -0.12014 D28 3.05610 -0.00019 0.00013 0.00288 0.00301 3.05911 D29 0.03867 -0.00038 0.00008 -0.00111 -0.00102 0.03765 D30 -3.11979 -0.00022 0.00002 0.00019 0.00021 -3.11958 D31 -3.12083 -0.00022 -0.00001 0.00037 0.00036 -3.12047 D32 0.00390 -0.00007 -0.00007 0.00166 0.00159 0.00549 D33 0.20825 -0.00002 -0.00028 -0.00565 -0.00592 0.20233 D34 -1.86498 -0.00002 -0.00025 -0.00598 -0.00623 -1.87121 D35 2.28183 -0.00002 -0.00024 -0.00597 -0.00621 2.27563 D36 -0.21418 0.00004 0.00026 0.00575 0.00601 -0.20817 D37 1.85273 0.00006 0.00024 0.00654 0.00678 1.85951 D38 -2.28370 0.00000 0.00026 0.00558 0.00584 -2.27786 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.009566 0.001800 NO RMS Displacement 0.002173 0.001200 NO Predicted change in Energy=-1.523188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.050637 -0.356481 0.056756 2 6 0 0.001231 0.019333 1.206739 3 6 0 1.207267 -0.026998 2.055332 4 6 0 2.485871 0.023601 1.461654 5 6 0 3.559175 0.018127 2.311454 6 6 0 3.406300 -0.026760 3.695650 7 6 0 2.167353 -0.052329 4.296474 8 6 0 1.059817 -0.028982 3.442703 9 1 0 0.062231 -0.026781 3.866976 10 1 0 2.062839 -0.073411 5.372836 11 8 0 4.630878 0.005480 4.297146 12 6 0 5.594889 -0.092015 3.235106 13 8 0 4.894349 0.093524 2.001868 14 1 0 6.049500 -1.087454 3.253840 15 1 0 6.340113 0.693741 3.353252 16 1 0 2.591581 0.052890 0.385479 17 1 0 -0.914401 0.377495 1.722019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210945 0.000000 3 C 2.384363 1.475391 0.000000 4 C 2.924393 2.497686 1.410618 0.000000 5 C 4.272556 3.725501 2.366243 1.369004 0.000000 6 C 5.029978 4.217973 2.743427 2.416705 1.393335 7 C 4.794496 3.774080 2.438262 2.853669 2.425373 8 C 3.578408 2.474363 1.395186 2.441506 2.743854 9 H 3.826123 2.661336 2.143166 3.414989 3.827569 10 H 5.727793 4.649214 3.426367 3.935189 3.408732 11 O 6.326808 5.566366 4.092419 3.555474 2.256475 12 C 6.484120 5.951107 4.543932 3.581130 2.238168 13 O 5.332809 4.957856 3.689439 2.469309 1.372669 14 H 6.925845 6.480521 5.099824 4.140751 2.883074 15 H 7.267155 6.726349 5.343236 4.345390 3.045557 16 H 2.693874 2.717628 2.170510 1.081750 2.155650 17 H 2.014426 1.110035 2.185449 3.428540 4.526528 6 7 8 9 10 6 C 0.000000 7 C 1.377184 0.000000 8 C 2.360079 1.398608 0.000000 9 H 3.348456 2.148641 1.084062 0.000000 10 H 2.149423 1.081630 2.175647 2.504440 0.000000 11 O 1.364708 2.464204 3.672021 4.588968 2.785347 12 C 2.237471 3.588325 4.540258 5.569005 4.128633 13 O 2.257798 3.566931 4.098128 5.180972 4.405535 14 H 2.882147 4.150859 5.104210 6.111330 4.627298 15 H 3.040331 4.342605 5.330277 6.339942 4.791901 16 H 3.409889 3.935342 3.420471 4.304042 5.016896 17 H 4.767295 4.038536 2.650191 2.391252 4.732413 11 12 13 14 15 11 O 0.000000 12 C 1.437620 0.000000 13 O 2.312026 1.430404 0.000000 14 H 2.072554 1.094495 2.072803 0.000000 15 H 2.070295 1.089372 2.068026 1.807483 0.000000 16 H 4.411589 4.142612 2.813735 4.635200 4.823884 17 H 6.125340 6.699308 5.822417 7.279318 7.442372 16 17 16 H 0.000000 17 H 3.766114 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9012825 0.7451300 0.5977414 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.5175481163 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.22D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.96D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000315 -0.000503 0.000282 Rot= 1.000000 0.000094 -0.000021 0.000184 Ang= 0.02 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(RB3LYP) = -534.265230101 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001555554 0.005587862 -0.001853557 2 6 -0.002272016 -0.010521552 0.002541782 3 6 0.000663960 0.009951554 -0.000238065 4 6 0.000132039 -0.004985216 -0.000335601 5 6 -0.000005700 0.000023602 -0.000130179 6 6 -0.000095702 0.000003063 0.000128781 7 6 0.000161466 0.000014859 0.000018755 8 6 -0.000086423 -0.000032739 -0.000156235 9 1 0.000008313 0.000005066 0.000016533 10 1 -0.000021460 -0.000003339 -0.000002726 11 8 0.000058342 -0.000011778 -0.000095625 12 6 -0.000056022 0.000005588 0.000095138 13 8 -0.000034214 -0.000006102 0.000011749 14 1 0.000011395 -0.000002014 -0.000006966 15 1 0.000010494 -0.000000974 -0.000003674 16 1 -0.000014993 0.000003728 0.000000310 17 1 -0.000015034 -0.000031610 0.000009582 ------------------------------------------------------------------- Cartesian Forces: Max 0.010521552 RMS 0.002360004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006581298 RMS 0.000941796 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 4 out of 41 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 1 2 3 4 DE= -1.74D-06 DEPred=-1.52D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.2308D-01 5.6845D-02 Trust test= 1.14D+00 RLast= 1.89D-02 DXMaxT set to 4.89D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00104 0.01395 0.02011 0.02086 0.02158 Eigenvalues --- 0.02244 0.02255 0.02279 0.02331 0.02849 Eigenvalues --- 0.04761 0.07941 0.09090 0.09827 0.11943 Eigenvalues --- 0.14848 0.15784 0.16000 0.16837 0.19076 Eigenvalues --- 0.22109 0.22329 0.23484 0.24323 0.24832 Eigenvalues --- 0.25058 0.28252 0.31320 0.32674 0.34352 Eigenvalues --- 0.34797 0.35512 0.35785 0.35804 0.37269 Eigenvalues --- 0.40122 0.41691 0.42620 0.45904 0.46252 Eigenvalues --- 0.48011 0.49531 0.51308 0.981081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.44900143D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06337 -0.05669 -0.00668 Iteration 1 RMS(Cart)= 0.00021702 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28835 -0.00004 -0.00001 -0.00002 -0.00004 2.28832 R2 2.78808 0.00004 -0.00002 0.00007 0.00005 2.78813 R3 2.09766 0.00001 0.00000 0.00002 0.00002 2.09769 R4 2.66568 0.00002 0.00003 0.00015 0.00019 2.66587 R5 2.63652 -0.00011 -0.00003 -0.00023 -0.00026 2.63626 R6 2.58704 -0.00005 -0.00003 -0.00014 -0.00017 2.58687 R7 2.04421 -0.00000 0.00000 -0.00000 0.00000 2.04421 R8 2.63302 0.00010 0.00005 0.00023 0.00029 2.63331 R9 2.59397 -0.00003 -0.00004 -0.00010 -0.00014 2.59383 R10 2.60250 -0.00005 -0.00004 -0.00020 -0.00023 2.60227 R11 2.57892 0.00000 -0.00001 0.00000 -0.00001 2.57892 R12 2.64299 0.00008 0.00004 0.00022 0.00025 2.64324 R13 2.04398 -0.00000 -0.00000 -0.00000 -0.00001 2.04398 R14 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R15 2.71671 -0.00007 -0.00008 -0.00033 -0.00042 2.71629 R16 2.70307 0.00001 0.00003 0.00010 0.00012 2.70320 R17 2.06830 0.00001 -0.00000 0.00003 0.00003 2.06832 R18 2.05861 0.00001 0.00001 0.00002 0.00003 2.05865 A1 2.17910 0.00009 -0.00003 -0.00005 -0.00008 2.17902 A2 2.10092 0.00011 0.00005 -0.00003 0.00002 2.10094 A3 2.00140 0.00012 -0.00002 0.00003 0.00001 2.00141 A4 2.09179 -0.00003 0.00000 -0.00009 -0.00009 2.09170 A5 2.07784 0.00001 0.00001 0.00004 0.00005 2.07789 A6 2.11105 0.00014 0.00001 0.00008 0.00008 2.11113 A7 2.03671 -0.00006 0.00000 -0.00002 -0.00002 2.03669 A8 2.10394 0.00002 -0.00003 -0.00013 -0.00017 2.10377 A9 2.14247 0.00004 0.00003 0.00016 0.00019 2.14266 A10 2.13032 -0.00000 -0.00001 -0.00004 -0.00005 2.13027 A11 2.24256 0.00002 0.00002 0.00010 0.00012 2.24268 A12 1.90980 -0.00001 -0.00000 -0.00006 -0.00006 1.90974 A13 2.13260 0.00002 0.00001 0.00004 0.00005 2.13265 A14 1.91627 -0.00003 -0.00002 -0.00011 -0.00013 1.91614 A15 2.23369 0.00002 0.00001 0.00008 0.00009 2.23378 A16 2.03283 -0.00000 -0.00000 -0.00001 -0.00002 2.03281 A17 2.11933 0.00003 0.00003 0.00017 0.00020 2.11953 A18 2.13091 -0.00002 -0.00002 -0.00015 -0.00018 2.13073 A19 2.12158 -0.00006 0.00000 -0.00003 -0.00003 2.12155 A20 2.07880 0.00005 0.00002 0.00014 0.00016 2.07896 A21 2.08270 0.00001 -0.00002 -0.00011 -0.00013 2.08257 A22 1.84887 0.00003 0.00006 0.00014 0.00020 1.84906 A23 1.87519 0.00001 0.00002 -0.00002 -0.00000 1.87519 A24 1.90452 -0.00001 0.00004 0.00013 0.00017 1.90468 A25 1.90677 0.00002 0.00002 0.00010 0.00012 1.90688 A26 1.91362 -0.00002 -0.00001 -0.00005 -0.00006 1.91356 A27 1.91238 0.00000 -0.00003 -0.00005 -0.00008 1.91229 A28 1.94982 -0.00001 -0.00003 -0.00011 -0.00013 1.94969 A29 1.84918 0.00001 0.00003 0.00004 0.00007 1.84925 D1 0.47124 -0.00658 0.00000 0.00000 0.00000 0.47124 D2 -2.74563 -0.00485 0.00029 0.00031 0.00060 -2.74502 D3 -2.73437 -0.00090 0.00010 -0.00089 -0.00079 -2.73516 D4 0.33196 0.00083 0.00039 -0.00058 -0.00019 0.33177 D5 3.10726 0.00095 0.00017 0.00013 0.00031 3.10757 D6 -0.04658 0.00107 0.00014 0.00021 0.00035 -0.04623 D7 0.04240 -0.00082 -0.00012 -0.00019 -0.00031 0.04209 D8 -3.11145 -0.00069 -0.00016 -0.00011 -0.00026 -3.11171 D9 -3.12517 -0.00091 -0.00017 -0.00010 -0.00027 -3.12544 D10 0.03202 -0.00103 -0.00025 -0.00034 -0.00059 0.03143 D11 -0.05970 0.00084 0.00013 0.00021 0.00034 -0.05937 D12 3.09749 0.00071 0.00004 -0.00003 0.00001 3.09750 D13 -0.00666 0.00036 0.00008 0.00013 0.00020 -0.00646 D14 -3.11035 0.00025 -0.00001 -0.00007 -0.00008 -3.11042 D15 -3.13570 0.00023 0.00012 0.00005 0.00016 -3.13554 D16 0.04379 0.00013 0.00003 -0.00015 -0.00012 0.04368 D17 -0.01381 0.00011 -0.00003 -0.00008 -0.00011 -0.01392 D18 -3.12033 -0.00005 -0.00006 -0.00017 -0.00023 -3.12056 D19 3.09633 0.00020 0.00004 0.00008 0.00012 3.09645 D20 -0.01019 0.00004 0.00001 -0.00001 0.00000 -0.01019 D21 -3.03906 0.00004 -0.00015 0.00022 0.00007 -3.03900 D22 0.13659 -0.00006 -0.00023 0.00004 -0.00018 0.13641 D23 -0.00152 -0.00013 0.00003 0.00009 0.00012 -0.00140 D24 -3.12670 -0.00025 -0.00007 -0.00010 -0.00017 -3.12687 D25 3.09821 0.00006 0.00006 0.00020 0.00026 3.09847 D26 -0.02698 -0.00006 -0.00004 0.00001 -0.00003 -0.02701 D27 -0.12014 -0.00001 0.00020 -0.00005 0.00015 -0.11999 D28 3.05911 -0.00018 0.00017 -0.00015 0.00002 3.05914 D29 0.03765 -0.00034 -0.00008 -0.00016 -0.00023 0.03742 D30 -3.11958 -0.00022 0.00001 0.00008 0.00010 -3.11949 D31 -3.12047 -0.00022 0.00002 0.00004 0.00006 -3.12040 D32 0.00549 -0.00009 0.00011 0.00028 0.00039 0.00588 D33 0.20233 -0.00002 -0.00034 0.00008 -0.00026 0.20207 D34 -1.87121 -0.00000 -0.00036 0.00008 -0.00028 -1.87149 D35 2.27563 0.00000 -0.00036 0.00007 -0.00029 2.27533 D36 -0.20817 0.00005 0.00034 -0.00008 0.00027 -0.20791 D37 1.85951 0.00003 0.00040 0.00004 0.00043 1.85994 D38 -2.27786 0.00001 0.00033 -0.00016 0.00017 -2.27768 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.307136D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2109 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4754 -DE/DX = 0.0 ! ! R3 R(2,17) 1.11 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4106 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3952 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.369 -DE/DX = -0.0001 ! ! R7 R(4,16) 1.0818 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3933 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3727 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3772 -DE/DX = -0.0001 ! ! R11 R(6,11) 1.3647 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3986 -DE/DX = 0.0001 ! ! R13 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4376 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.4304 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0894 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.8533 -DE/DX = 0.0001 ! ! A2 A(1,2,17) 120.3737 -DE/DX = 0.0001 ! ! A3 A(3,2,17) 114.6715 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.8507 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.0516 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9541 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 116.6949 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 120.5468 -DE/DX = 0.0 ! ! A9 A(5,4,16) 122.7544 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0583 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.4893 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.4235 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.1889 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.7944 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9811 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.4726 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4285 -DE/DX = 0.0 ! ! A18 A(8,7,10) 122.0919 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.5577 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.1064 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.33 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.9322 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4406 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1207 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2496 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.6426 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5711 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7165 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.9501 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 26.9998 -DE/DX = -0.0066 ! ! D2 D(1,2,3,8) -157.3127 -DE/DX = -0.0048 ! ! D3 D(17,2,3,4) -156.6676 -DE/DX = -0.0009 ! ! D4 D(17,2,3,8) 19.0198 -DE/DX = 0.0008 ! ! D5 D(2,3,4,5) 178.0331 -DE/DX = 0.0009 ! ! D6 D(2,3,4,16) -2.6689 -DE/DX = 0.0011 ! ! D7 D(8,3,4,5) 2.4293 -DE/DX = -0.0008 ! ! D8 D(8,3,4,16) -178.2727 -DE/DX = -0.0007 ! ! D9 D(2,3,8,7) -179.0591 -DE/DX = -0.0009 ! ! D10 D(2,3,8,9) 1.8349 -DE/DX = -0.001 ! ! D11 D(4,3,8,7) -3.4208 -DE/DX = 0.0008 ! ! D12 D(4,3,8,9) 177.4732 -DE/DX = 0.0007 ! ! D13 D(3,4,5,6) -0.3815 -DE/DX = 0.0004 ! ! D14 D(3,4,5,13) -178.2097 -DE/DX = 0.0003 ! ! D15 D(16,4,5,6) -179.6626 -DE/DX = 0.0002 ! ! D16 D(16,4,5,13) 2.5092 -DE/DX = 0.0001 ! ! D17 D(4,5,6,7) -0.791 -DE/DX = 0.0001 ! ! D18 D(4,5,6,11) -178.7817 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 177.4066 -DE/DX = 0.0002 ! ! D20 D(13,5,6,11) -0.5841 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -174.1253 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.8263 -DE/DX = -0.0001 ! ! D23 D(5,6,7,8) -0.0868 -DE/DX = -0.0001 ! ! D24 D(5,6,7,10) -179.147 -DE/DX = -0.0003 ! ! D25 D(11,6,7,8) 177.5144 -DE/DX = 0.0001 ! ! D26 D(11,6,7,10) -1.5458 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -6.8833 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 175.2742 -DE/DX = -0.0002 ! ! D29 D(6,7,8,3) 2.1571 -DE/DX = -0.0003 ! ! D30 D(6,7,8,9) -178.7389 -DE/DX = -0.0002 ! ! D31 D(10,7,8,3) -178.7896 -DE/DX = -0.0002 ! ! D32 D(10,7,8,9) 0.3145 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 11.5928 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -107.2127 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 130.3839 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -11.9274 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 106.5419 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.5115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01242841 RMS(Int)= 0.01112083 Iteration 2 RMS(Cart)= 0.00044003 RMS(Int)= 0.01111315 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.01111315 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01111315 Iteration 1 RMS(Cart)= 0.00534325 RMS(Int)= 0.00473529 Iteration 2 RMS(Cart)= 0.00229112 RMS(Int)= 0.00528240 Iteration 3 RMS(Cart)= 0.00098004 RMS(Int)= 0.00579514 Iteration 4 RMS(Cart)= 0.00041883 RMS(Int)= 0.00605124 Iteration 5 RMS(Cart)= 0.00017892 RMS(Int)= 0.00616637 Iteration 6 RMS(Cart)= 0.00007642 RMS(Int)= 0.00621651 Iteration 7 RMS(Cart)= 0.00003264 RMS(Int)= 0.00623810 Iteration 8 RMS(Cart)= 0.00001394 RMS(Int)= 0.00624735 Iteration 9 RMS(Cart)= 0.00000595 RMS(Int)= 0.00625130 Iteration 10 RMS(Cart)= 0.00000254 RMS(Int)= 0.00625299 Iteration 11 RMS(Cart)= 0.00000109 RMS(Int)= 0.00625372 Iteration 12 RMS(Cart)= 0.00000046 RMS(Int)= 0.00625402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.084543 -0.430587 0.088793 2 6 0 0.005865 0.047728 1.198014 3 6 0 1.209370 -0.032024 2.047810 4 6 0 2.490264 0.033301 1.459344 5 6 0 3.561810 0.022061 2.311098 6 6 0 3.406272 -0.032508 3.694395 7 6 0 2.166261 -0.059077 4.291799 8 6 0 1.060729 -0.030572 3.435311 9 1 0 0.062513 -0.023880 3.858056 10 1 0 2.058937 -0.082316 5.367837 11 8 0 4.629496 -0.003310 4.298679 12 6 0 5.595810 -0.092025 3.238368 13 8 0 4.897490 0.102123 2.005019 14 1 0 6.052126 -1.086804 3.250434 15 1 0 6.339545 0.694009 3.363985 16 1 0 2.598602 0.075037 0.383836 17 1 0 -0.902189 0.411825 1.722506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211335 0.000000 3 C 2.381347 1.475445 0.000000 4 C 2.953512 2.498147 1.411115 0.000000 5 C 4.294114 3.726172 2.367745 1.368876 0.000000 6 C 5.034345 4.219137 2.745473 2.416372 1.393084 7 C 4.782196 3.774946 2.439643 2.852422 2.424318 8 C 3.559613 2.474745 1.395441 2.439691 2.742632 9 H 3.793993 2.661608 2.142974 3.413365 3.826260 10 H 5.708250 4.649671 3.427372 3.933920 3.407811 11 O 6.334657 5.567287 4.094447 3.555204 2.256342 12 C 6.503911 5.952315 4.545534 3.581208 2.238303 13 O 5.364359 4.958044 3.690806 2.469258 1.372638 14 H 6.934357 6.485126 5.100112 4.141196 2.883333 15 H 7.297980 6.724925 5.345852 4.345246 3.045637 16 H 2.746266 2.717704 2.170307 1.081756 2.155205 17 H 2.011771 1.110054 2.182088 3.423634 4.519474 6 7 8 9 10 6 C 0.000000 7 C 1.376671 0.000000 8 C 2.359809 1.398780 0.000000 9 H 3.347772 2.148285 1.084063 0.000000 10 H 2.149000 1.081627 2.175720 2.503710 0.000000 11 O 1.364657 2.463876 3.671818 4.588235 2.785160 12 C 2.237315 3.587841 4.539771 5.568305 4.128462 13 O 2.257399 3.565804 4.096837 5.179442 4.404537 14 H 2.882566 4.152181 5.105276 6.113466 4.630113 15 H 3.039916 4.340999 5.328790 6.337239 4.789750 16 H 3.409354 3.934092 3.418728 4.302526 5.015602 17 H 4.759056 4.029690 2.642435 2.383499 4.722382 11 12 13 14 15 11 O 0.000000 12 C 1.437321 0.000000 13 O 2.311669 1.430558 0.000000 14 H 2.072836 1.094511 2.073112 0.000000 15 H 2.069825 1.089391 2.068005 1.807429 0.000000 16 H 4.410971 4.142404 2.813156 4.636171 4.822766 17 H 6.116253 6.691464 5.814809 7.276191 7.430801 16 17 16 H 0.000000 17 H 3.763111 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9183772 0.7417497 0.5974004 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.4023097872 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.01D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.011563 -0.041273 0.010594 Rot= 0.999997 0.002352 -0.000805 -0.000867 Ang= 0.30 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(RB3LYP) = -534.262596798 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003109977 0.010805236 -0.004693882 2 6 -0.007013364 -0.025633195 0.008212160 3 6 0.003991335 0.017290219 -0.000493029 4 6 -0.000614048 -0.006344429 -0.000841425 5 6 0.000325742 -0.000074389 0.000292761 6 6 0.000011471 -0.000030621 -0.000289125 7 6 -0.000183108 -0.000310792 -0.000126910 8 6 -0.000740284 -0.000448850 -0.000319638 9 1 -0.000009577 0.000100719 0.000098663 10 1 -0.000089094 -0.000057358 -0.000014074 11 8 0.000302701 -0.000027293 0.000134550 12 6 -0.000112473 0.000173378 0.000052352 13 8 0.000134961 0.000020632 -0.000169579 14 1 -0.000039318 -0.000028587 -0.000010378 15 1 0.000044157 -0.000021482 -0.000034001 16 1 0.000269897 -0.000090487 -0.000033149 17 1 0.000611024 0.004677300 -0.001765299 ------------------------------------------------------------------- Cartesian Forces: Max 0.025633195 RMS 0.005059600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012797742 RMS 0.002003617 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 5 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00104 0.01402 0.02011 0.02086 0.02159 Eigenvalues --- 0.02244 0.02255 0.02280 0.02333 0.02853 Eigenvalues --- 0.04795 0.07943 0.09090 0.09827 0.11941 Eigenvalues --- 0.14847 0.15784 0.15999 0.16829 0.19074 Eigenvalues --- 0.22130 0.22359 0.23449 0.24318 0.24787 Eigenvalues --- 0.25012 0.28250 0.31319 0.32674 0.34352 Eigenvalues --- 0.34797 0.35512 0.35785 0.35804 0.37269 Eigenvalues --- 0.40119 0.41688 0.42614 0.45899 0.46252 Eigenvalues --- 0.48009 0.49529 0.51308 0.981071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11611155D-03 EMin= 1.03966812D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02135277 RMS(Int)= 0.00122732 Iteration 2 RMS(Cart)= 0.00114412 RMS(Int)= 0.00033318 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00033318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033318 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28909 -0.00020 0.00000 -0.00160 -0.00160 2.28749 R2 2.78819 0.00113 0.00000 0.00554 0.00554 2.79372 R3 2.09770 0.00020 0.00000 0.00046 0.00046 2.09816 R4 2.66662 -0.00009 0.00000 -0.00098 -0.00098 2.66564 R5 2.63700 -0.00043 0.00000 -0.00198 -0.00198 2.63502 R6 2.58680 0.00025 0.00000 0.00113 0.00113 2.58793 R7 2.04422 0.00006 0.00000 -0.00000 -0.00000 2.04422 R8 2.63255 -0.00006 0.00000 -0.00044 -0.00044 2.63211 R9 2.59391 0.00008 0.00000 -0.00019 -0.00019 2.59372 R10 2.60153 0.00045 0.00000 0.00019 0.00018 2.60171 R11 2.57883 0.00029 0.00000 0.00167 0.00167 2.58050 R12 2.64331 -0.00003 0.00000 0.00096 0.00096 2.64427 R13 2.04398 -0.00000 0.00000 0.00002 0.00002 2.04400 R14 2.04858 0.00005 0.00000 -0.00002 -0.00002 2.04857 R15 2.71614 0.00002 0.00000 -0.00141 -0.00141 2.71473 R16 2.70336 -0.00000 0.00000 0.00091 0.00091 2.70427 R17 2.06833 0.00001 0.00000 0.00025 0.00025 2.06858 R18 2.05865 0.00001 0.00000 0.00003 0.00003 2.05868 A1 2.17359 0.00204 0.00000 0.00632 0.00455 2.17814 A2 2.09569 -0.00037 0.00000 0.00324 0.00146 2.09716 A3 1.99638 0.00122 0.00000 0.00968 0.00791 2.00429 A4 2.09177 0.00028 0.00000 -0.00050 -0.00053 2.09124 A5 2.07800 -0.00068 0.00000 -0.00113 -0.00116 2.07685 A6 2.10748 0.00066 0.00000 0.00302 0.00300 2.11048 A7 2.03834 -0.00020 0.00000 -0.00094 -0.00094 2.03740 A8 2.10285 0.00037 0.00000 0.00287 0.00287 2.10572 A9 2.14189 -0.00018 0.00000 -0.00192 -0.00192 2.13997 A10 2.13032 -0.00015 0.00000 -0.00054 -0.00054 2.12977 A11 2.24272 -0.00000 0.00000 -0.00014 -0.00014 2.24258 A12 1.90959 0.00016 0.00000 0.00073 0.00073 1.91031 A13 2.13202 0.00002 0.00000 0.00014 0.00013 2.13215 A14 1.91642 -0.00010 0.00000 -0.00078 -0.00077 1.91564 A15 2.23399 0.00009 0.00000 0.00063 0.00064 2.23463 A16 2.03286 0.00014 0.00000 0.00088 0.00088 2.03373 A17 2.11940 0.00003 0.00000 0.00072 0.00072 2.12012 A18 2.13077 -0.00017 0.00000 -0.00162 -0.00162 2.12915 A19 2.12306 -0.00041 0.00000 -0.00233 -0.00233 2.12073 A20 2.07811 0.00030 0.00000 0.00261 0.00261 2.08073 A21 2.08187 0.00011 0.00000 -0.00028 -0.00028 2.08158 A22 1.84902 -0.00006 0.00000 -0.00018 -0.00018 1.84883 A23 1.87491 0.00012 0.00000 0.00022 0.00022 1.87513 A24 1.90525 -0.00010 0.00000 0.00041 0.00041 1.90566 A25 1.90645 0.00007 0.00000 0.00106 0.00106 1.90751 A26 1.91385 -0.00008 0.00000 -0.00126 -0.00126 1.91259 A27 1.91214 -0.00001 0.00000 0.00005 0.00005 1.91219 A28 1.94968 0.00000 0.00000 -0.00044 -0.00044 1.94924 A29 1.84922 -0.00011 0.00000 -0.00092 -0.00092 1.84830 D1 0.62832 -0.01280 0.00000 0.00000 -0.00000 0.62831 D2 -2.62917 -0.01015 0.00000 0.01378 0.01374 -2.61543 D3 -2.71419 0.00346 0.00000 0.10939 0.10947 -2.60472 D4 0.31151 0.00611 0.00000 0.12316 0.12322 0.43472 D5 3.08510 0.00147 0.00000 0.00616 0.00616 3.09127 D6 -0.07156 0.00158 0.00000 0.00675 0.00675 -0.06481 D7 0.06140 -0.00113 0.00000 -0.00757 -0.00757 0.05383 D8 -3.09527 -0.00102 0.00000 -0.00698 -0.00698 -3.10225 D9 -3.10372 -0.00157 0.00000 -0.01086 -0.01086 -3.11458 D10 0.05597 -0.00164 0.00000 -0.01081 -0.01081 0.04517 D11 -0.07909 0.00107 0.00000 0.00280 0.00279 -0.07630 D12 3.08060 0.00100 0.00000 0.00285 0.00285 3.08344 D13 -0.01495 0.00057 0.00000 0.00709 0.00708 -0.00786 D14 -3.11648 0.00039 0.00000 0.00547 0.00546 -3.11102 D15 -3.14110 0.00045 0.00000 0.00644 0.00644 -3.13466 D16 0.04055 0.00027 0.00000 0.00482 0.00482 0.04537 D17 -0.01669 0.00015 0.00000 -0.00148 -0.00148 -0.01817 D18 -3.11957 -0.00009 0.00000 -0.00143 -0.00143 -3.12100 D19 3.09167 0.00030 0.00000 -0.00015 -0.00015 3.09152 D20 -0.01121 0.00006 0.00000 -0.00009 -0.00010 -0.01131 D21 -3.03985 0.00005 0.00000 0.00374 0.00374 -3.03611 D22 0.13774 -0.00011 0.00000 0.00230 0.00230 0.14004 D23 0.00176 -0.00026 0.00000 -0.00360 -0.00360 -0.00184 D24 -3.12083 -0.00039 0.00000 -0.00227 -0.00226 -3.12309 D25 3.09713 0.00001 0.00000 -0.00369 -0.00370 3.09343 D26 -0.02546 -0.00011 0.00000 -0.00236 -0.00236 -0.02783 D27 -0.11974 0.00001 0.00000 -0.00228 -0.00228 -0.12202 D28 3.06344 -0.00024 0.00000 -0.00221 -0.00221 3.06123 D29 0.04550 -0.00036 0.00000 0.00278 0.00279 0.04829 D30 -3.11422 -0.00029 0.00000 0.00276 0.00276 -3.11146 D31 -3.11522 -0.00023 0.00000 0.00147 0.00147 -3.11375 D32 0.00823 -0.00017 0.00000 0.00145 0.00145 0.00968 D33 0.20261 -0.00006 0.00000 0.00372 0.00372 0.20633 D34 -1.87146 0.00002 0.00000 0.00488 0.00488 -1.86658 D35 2.27528 0.00003 0.00000 0.00449 0.00449 2.27978 D36 -0.20905 0.00011 0.00000 -0.00372 -0.00372 -0.21278 D37 1.85947 0.00002 0.00000 -0.00380 -0.00380 1.85567 D38 -2.27807 -0.00004 0.00000 -0.00514 -0.00514 -2.28321 Item Value Threshold Converged? Maximum Force 0.005205 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.154033 0.001800 NO RMS Displacement 0.021403 0.001200 NO Predicted change in Energy=-5.741129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.093607 -0.458934 0.098889 2 6 0 0.001148 0.028202 1.202975 3 6 0 1.208646 -0.037640 2.053390 4 6 0 2.487567 0.028415 1.461965 5 6 0 3.560741 0.023045 2.312686 6 6 0 3.406650 -0.034824 3.695776 7 6 0 2.167279 -0.069017 4.294342 8 6 0 1.059609 -0.040344 3.439793 9 1 0 0.062341 -0.036924 3.864788 10 1 0 2.060364 -0.096856 5.370324 11 8 0 4.631453 -0.000115 4.298569 12 6 0 5.595823 -0.084899 3.237180 13 8 0 4.895394 0.110910 2.004732 14 1 0 6.053190 -1.079380 3.245267 15 1 0 6.339499 0.701194 3.362930 16 1 0 2.596427 0.066811 0.386387 17 1 0 -0.884169 0.493336 1.685292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210490 0.000000 3 C 2.386089 1.478374 0.000000 4 C 2.959382 2.499871 1.410598 0.000000 5 C 4.299704 3.728564 2.367122 1.369473 0.000000 6 C 5.036791 4.220838 2.743841 2.416325 1.392850 7 C 4.781784 3.775993 2.437587 2.852093 2.424288 8 C 3.559039 2.475558 1.394393 2.440409 2.744094 9 H 3.792678 2.663313 2.143637 3.414609 3.827717 10 H 5.706025 4.650033 3.425052 3.933633 3.408029 11 O 6.338297 5.569850 4.093635 3.555753 2.256256 12 C 6.508332 5.954088 4.544328 3.581268 2.237834 13 O 5.370949 4.960171 3.690061 2.469622 1.372536 14 H 6.933092 6.482662 5.096607 4.137758 2.880513 15 H 7.306484 6.730009 5.346628 4.347836 3.047031 16 H 2.755965 2.720989 2.171577 1.081755 2.154634 17 H 2.012084 1.110300 2.190276 3.410958 4.513538 6 7 8 9 10 6 C 0.000000 7 C 1.376768 0.000000 8 C 2.360966 1.399289 0.000000 9 H 3.348578 2.148560 1.084055 0.000000 10 H 2.149522 1.081640 2.175237 2.502464 0.000000 11 O 1.365542 2.465141 3.673852 4.589804 2.787206 12 C 2.237251 3.587862 4.540955 5.569166 4.129154 13 O 2.257704 3.566132 4.098235 5.180740 4.405425 14 H 2.880665 4.149903 5.104243 6.112348 4.628594 15 H 3.042057 4.343751 5.332263 6.340299 4.793487 16 H 3.408643 3.933793 3.420027 4.304838 5.015355 17 H 4.767822 4.053976 2.672332 2.434596 4.753742 11 12 13 14 15 11 O 0.000000 12 C 1.436573 0.000000 13 O 2.311639 1.431038 0.000000 14 H 2.072582 1.094643 2.072730 0.000000 15 H 2.069946 1.089408 2.068472 1.807280 0.000000 16 H 4.410326 4.140823 2.811803 4.629920 4.824193 17 H 6.123300 6.688274 5.801004 7.282439 7.418832 16 17 16 H 0.000000 17 H 3.739470 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9188416 0.7407571 0.5971236 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.2684258947 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.02D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.009404 -0.032120 0.011039 Rot= 0.999998 0.000656 -0.000675 -0.001749 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.263198588 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002891863 0.006917098 -0.002999935 2 6 -0.004269475 -0.013777918 0.004346956 3 6 0.001224929 0.013051185 -0.001152247 4 6 -0.000356794 -0.006292109 -0.000672851 5 6 0.000046211 -0.000011836 0.000314027 6 6 0.000153773 -0.000077466 -0.000246943 7 6 -0.000315966 0.000051622 -0.000011313 8 6 0.000160195 -0.000219728 0.000395007 9 1 0.000004460 -0.000040458 -0.000019609 10 1 0.000051649 -0.000005660 0.000009947 11 8 -0.000026704 0.000049847 0.000246269 12 6 0.000034493 -0.000059847 -0.000193413 13 8 0.000064960 0.000036887 -0.000039346 14 1 -0.000033416 0.000000345 0.000032099 15 1 -0.000047924 0.000014543 -0.000015117 16 1 0.000059922 -0.000049634 -0.000021702 17 1 0.000357823 0.000413126 0.000028170 ------------------------------------------------------------------- Cartesian Forces: Max 0.013777918 RMS 0.003151251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008703751 RMS 0.001250275 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 5 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.02D-04 DEPred=-5.74D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 8.2308D-01 5.0486D-01 Trust test= 1.05D+00 RLast= 1.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.01379 0.02009 0.02085 0.02158 Eigenvalues --- 0.02244 0.02256 0.02279 0.02326 0.02839 Eigenvalues --- 0.04535 0.07940 0.09090 0.09827 0.11943 Eigenvalues --- 0.14841 0.15785 0.15999 0.16922 0.19077 Eigenvalues --- 0.22128 0.22392 0.23462 0.24349 0.24806 Eigenvalues --- 0.25022 0.28250 0.31319 0.32677 0.34351 Eigenvalues --- 0.34797 0.35512 0.35785 0.35804 0.37344 Eigenvalues --- 0.40143 0.41699 0.42617 0.45910 0.46263 Eigenvalues --- 0.48012 0.49531 0.51317 0.981081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.36003355D-06 EMin= 1.04106427D-03 Quartic linear search produced a step of 0.09871. Iteration 1 RMS(Cart)= 0.00418143 RMS(Int)= 0.00003965 Iteration 2 RMS(Cart)= 0.00002142 RMS(Int)= 0.00003590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003590 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28749 -0.00027 -0.00016 -0.00037 -0.00053 2.28696 R2 2.79372 -0.00025 0.00055 -0.00046 0.00009 2.79381 R3 2.09816 -0.00010 0.00005 -0.00035 -0.00030 2.09786 R4 2.66564 -0.00030 -0.00010 -0.00082 -0.00091 2.66473 R5 2.63502 0.00027 -0.00020 0.00078 0.00058 2.63560 R6 2.58793 0.00018 0.00011 0.00042 0.00053 2.58846 R7 2.04422 0.00003 -0.00000 0.00003 0.00003 2.04425 R8 2.63211 -0.00005 -0.00004 -0.00032 -0.00036 2.63174 R9 2.59372 0.00001 -0.00002 0.00034 0.00032 2.59403 R10 2.60171 0.00016 0.00002 0.00024 0.00026 2.60197 R11 2.58050 0.00005 0.00017 0.00023 0.00040 2.58090 R12 2.64427 -0.00017 0.00010 -0.00039 -0.00030 2.64398 R13 2.04400 0.00000 0.00000 0.00003 0.00003 2.04403 R14 2.04857 -0.00001 -0.00000 -0.00006 -0.00006 2.04850 R15 2.71473 0.00013 -0.00014 0.00060 0.00046 2.71519 R16 2.70427 -0.00006 0.00009 -0.00043 -0.00034 2.70393 R17 2.06858 -0.00001 0.00002 0.00009 0.00011 2.06869 R18 2.05868 -0.00002 0.00000 -0.00027 -0.00027 2.05841 A1 2.17814 0.00008 0.00045 -0.00098 -0.00072 2.17741 A2 2.09716 0.00056 0.00014 0.00257 0.00252 2.09968 A3 2.00429 -0.00001 0.00078 -0.00157 -0.00098 2.00331 A4 2.09124 -0.00006 -0.00005 -0.00041 -0.00048 2.09076 A5 2.07685 0.00006 -0.00011 0.00077 0.00064 2.07749 A6 2.11048 0.00022 0.00030 0.00010 0.00039 2.11088 A7 2.03740 -0.00014 -0.00009 -0.00026 -0.00035 2.03704 A8 2.10572 0.00013 0.00028 0.00051 0.00079 2.10652 A9 2.13997 0.00001 -0.00019 -0.00025 -0.00044 2.13953 A10 2.12977 0.00006 -0.00005 0.00039 0.00034 2.13011 A11 2.24258 -0.00010 -0.00001 -0.00030 -0.00031 2.24227 A12 1.91031 0.00004 0.00007 -0.00010 -0.00003 1.91029 A13 2.13215 0.00002 0.00001 -0.00013 -0.00011 2.13204 A14 1.91564 0.00005 -0.00008 0.00014 0.00006 1.91571 A15 2.23463 -0.00006 0.00006 -0.00003 0.00004 2.23466 A16 2.03373 -0.00004 0.00009 -0.00014 -0.00006 2.03368 A17 2.12012 -0.00003 0.00007 -0.00032 -0.00025 2.11987 A18 2.12915 0.00007 -0.00016 0.00048 0.00032 2.12947 A19 2.12073 -0.00006 -0.00023 0.00019 -0.00003 2.12070 A20 2.08073 0.00002 0.00026 -0.00022 0.00003 2.08076 A21 2.08158 0.00004 -0.00003 0.00002 -0.00000 2.08158 A22 1.84883 -0.00012 -0.00002 -0.00117 -0.00120 1.84763 A23 1.87513 0.00008 0.00002 -0.00010 -0.00009 1.87504 A24 1.90566 -0.00008 0.00004 -0.00048 -0.00044 1.90522 A25 1.90751 -0.00000 0.00010 -0.00013 -0.00003 1.90748 A26 1.91259 0.00000 -0.00012 0.00024 0.00012 1.91271 A27 1.91219 -0.00004 0.00001 -0.00017 -0.00016 1.91203 A28 1.94924 0.00004 -0.00004 0.00062 0.00058 1.94982 A29 1.84830 -0.00004 -0.00009 -0.00079 -0.00089 1.84741 D1 0.62831 -0.00870 -0.00000 0.00000 0.00000 0.62831 D2 -2.61543 -0.00641 0.00136 0.00509 0.00644 -2.60899 D3 -2.60472 -0.00073 0.01081 0.00028 0.01109 -2.59362 D4 0.43472 0.00157 0.01216 0.00537 0.01754 0.45226 D5 3.09127 0.00125 0.00061 0.00295 0.00355 3.09482 D6 -0.06481 0.00138 0.00067 0.00259 0.00325 -0.06156 D7 0.05383 -0.00108 -0.00075 -0.00228 -0.00303 0.05080 D8 -3.10225 -0.00095 -0.00069 -0.00264 -0.00333 -3.10558 D9 -3.11458 -0.00120 -0.00107 -0.00217 -0.00324 -3.11782 D10 0.04517 -0.00135 -0.00107 -0.00190 -0.00297 0.04220 D11 -0.07630 0.00111 0.00028 0.00295 0.00323 -0.07307 D12 3.08344 0.00096 0.00028 0.00322 0.00350 3.08694 D13 -0.00786 0.00047 0.00070 0.00065 0.00135 -0.00652 D14 -3.11102 0.00032 0.00054 0.00082 0.00136 -3.10966 D15 -3.13466 0.00033 0.00064 0.00101 0.00165 -3.13301 D16 0.04537 0.00019 0.00048 0.00119 0.00166 0.04703 D17 -0.01817 0.00015 -0.00015 0.00037 0.00022 -0.01795 D18 -3.12100 -0.00004 -0.00014 0.00075 0.00061 -3.12039 D19 3.09152 0.00027 -0.00001 0.00022 0.00021 3.09172 D20 -0.01131 0.00008 -0.00001 0.00060 0.00059 -0.01072 D21 -3.03611 0.00005 0.00037 0.00438 0.00475 -3.03136 D22 0.14004 -0.00008 0.00023 0.00453 0.00475 0.14479 D23 -0.00184 -0.00017 -0.00036 0.00020 -0.00016 -0.00200 D24 -3.12309 -0.00034 -0.00022 -0.00075 -0.00097 -3.12407 D25 3.09343 0.00007 -0.00037 -0.00025 -0.00061 3.09282 D26 -0.02783 -0.00011 -0.00023 -0.00120 -0.00143 -0.02926 D27 -0.12202 -0.00003 -0.00023 -0.00537 -0.00559 -0.12762 D28 3.06123 -0.00024 -0.00022 -0.00496 -0.00518 3.05605 D29 0.04829 -0.00047 0.00028 -0.00185 -0.00157 0.04672 D30 -3.11146 -0.00032 0.00027 -0.00212 -0.00184 -3.11330 D31 -3.11375 -0.00029 0.00015 -0.00090 -0.00076 -3.11451 D32 0.00968 -0.00014 0.00014 -0.00117 -0.00103 0.00865 D33 0.20633 -0.00001 0.00037 0.00813 0.00850 0.21483 D34 -1.86658 -0.00002 0.00048 0.00818 0.00866 -1.85792 D35 2.27978 -0.00001 0.00044 0.00780 0.00824 2.28802 D36 -0.21278 0.00005 -0.00037 -0.00780 -0.00817 -0.22094 D37 1.85567 0.00001 -0.00038 -0.00831 -0.00869 1.84699 D38 -2.28321 0.00003 -0.00051 -0.00749 -0.00800 -2.29121 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.015164 0.001800 NO RMS Displacement 0.004187 0.001200 NO Predicted change in Energy=-7.707568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.091387 -0.466933 0.101046 2 6 0 0.001198 0.024606 1.203056 3 6 0 1.208625 -0.035624 2.054066 4 6 0 2.486853 0.030951 1.462355 5 6 0 3.560254 0.026598 2.313247 6 6 0 3.406736 -0.032348 3.696163 7 6 0 2.167433 -0.068984 4.295033 8 6 0 1.059702 -0.041461 3.440782 9 1 0 0.062517 -0.041702 3.865897 10 1 0 2.061078 -0.098541 5.371042 11 8 0 4.631805 0.004554 4.298760 12 6 0 5.594913 -0.085452 3.236327 13 8 0 4.894844 0.116638 2.004900 14 1 0 6.045166 -1.083250 3.243090 15 1 0 6.343745 0.695492 3.362334 16 1 0 2.596169 0.068692 0.386784 17 1 0 -0.881294 0.499744 1.680403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210209 0.000000 3 C 2.385444 1.478420 0.000000 4 C 2.957764 2.499151 1.410114 0.000000 5 C 4.297893 3.728191 2.366687 1.369754 0.000000 6 C 5.034937 4.220962 2.743754 2.416627 1.392658 7 C 4.780184 3.776461 2.437695 2.852382 2.424162 8 C 3.558070 2.476330 1.394701 2.440528 2.743853 9 H 3.791914 2.664373 2.143906 3.414630 3.827473 10 H 5.704531 4.650847 3.425341 3.933940 3.407829 11 O 6.336532 5.570126 4.093706 3.556221 2.256317 12 C 6.504577 5.952811 4.543099 3.580582 2.237067 13 O 5.369144 4.959757 3.689690 2.469842 1.372704 14 H 6.921673 6.474460 5.089541 4.132076 2.875962 15 H 7.307404 6.733534 5.349351 4.350535 3.048906 16 H 2.755267 2.720683 2.171633 1.081771 2.154645 17 H 2.013153 1.110139 2.189521 3.407598 4.511287 6 7 8 9 10 6 C 0.000000 7 C 1.376903 0.000000 8 C 2.360905 1.399132 0.000000 9 H 3.348537 2.148388 1.084021 0.000000 10 H 2.149512 1.081656 2.175297 2.502586 0.000000 11 O 1.365752 2.465472 3.673985 4.589979 2.787303 12 C 2.236602 3.587305 4.540031 5.568275 4.128580 13 O 2.257661 3.566222 4.098179 5.180711 4.405388 14 H 2.875932 4.143928 5.096986 6.104490 4.622856 15 H 3.044210 4.346946 5.335764 6.344357 4.796524 16 H 3.408697 3.934105 3.420492 4.305324 5.015687 17 H 4.767978 4.056412 2.675687 2.441378 4.757763 11 12 13 14 15 11 O 0.000000 12 C 1.436816 0.000000 13 O 2.311611 1.430856 0.000000 14 H 2.072522 1.094703 2.072700 0.000000 15 H 2.070031 1.089266 2.068094 1.807566 0.000000 16 H 4.410383 4.139580 2.811495 4.623963 4.826086 17 H 6.123338 6.686151 5.797917 7.274869 7.420809 16 17 16 H 0.000000 17 H 3.735239 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9173104 0.7410839 0.5974081 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.3027170106 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.02D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000322 -0.006670 0.001112 Rot= 1.000000 0.000270 -0.000038 -0.000506 Ang= 0.07 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(RB3LYP) = -534.263206584 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002544944 0.006526636 -0.003091792 2 6 -0.003633164 -0.012511521 0.004327491 3 6 0.000994852 0.012209170 -0.000846616 4 6 0.000018880 -0.006177025 -0.000528268 5 6 0.000038823 -0.000027590 0.000085638 6 6 0.000091829 -0.000022163 -0.000106573 7 6 -0.000177505 0.000027780 -0.000023510 8 6 0.000118196 -0.000022368 0.000172241 9 1 -0.000020624 0.000001085 -0.000018298 10 1 0.000021294 -0.000006906 -0.000002162 11 8 -0.000016434 0.000015824 0.000051770 12 6 0.000026511 -0.000024720 -0.000057753 13 8 -0.000016980 0.000019738 -0.000001600 14 1 0.000002911 0.000002323 0.000013836 15 1 -0.000015224 0.000006869 0.000007846 16 1 0.000011398 -0.000014757 -0.000004894 17 1 0.000010293 -0.000002375 0.000022646 ------------------------------------------------------------------- Cartesian Forces: Max 0.012511521 RMS 0.002925284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008270143 RMS 0.001183443 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 5 out of 41 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 1 2 3 DE= -8.00D-06 DEPred=-7.71D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 8.4906D-01 1.0034D-01 Trust test= 1.04D+00 RLast= 3.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00106 0.01372 0.02010 0.02084 0.02161 Eigenvalues --- 0.02243 0.02251 0.02278 0.02310 0.02832 Eigenvalues --- 0.04575 0.07944 0.09072 0.09818 0.11941 Eigenvalues --- 0.14786 0.15804 0.16002 0.16835 0.19069 Eigenvalues --- 0.22127 0.22386 0.23509 0.24248 0.24818 Eigenvalues --- 0.25020 0.28246 0.31141 0.32692 0.34349 Eigenvalues --- 0.34794 0.35515 0.35785 0.35804 0.37163 Eigenvalues --- 0.39949 0.41648 0.42568 0.45822 0.46221 Eigenvalues --- 0.48036 0.49535 0.51271 0.980261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.22303794D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91202 0.08798 Iteration 1 RMS(Cart)= 0.00064558 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28696 -0.00003 0.00005 -0.00007 -0.00003 2.28694 R2 2.79381 -0.00009 -0.00001 -0.00017 -0.00018 2.79363 R3 2.09786 0.00000 0.00003 -0.00003 0.00000 2.09786 R4 2.66473 -0.00006 0.00008 -0.00018 -0.00010 2.66463 R5 2.63560 0.00006 -0.00005 0.00029 0.00024 2.63585 R6 2.58846 0.00005 -0.00005 0.00018 0.00013 2.58859 R7 2.04425 0.00001 -0.00000 0.00001 0.00001 2.04426 R8 2.63174 -0.00002 0.00003 -0.00026 -0.00023 2.63151 R9 2.59403 -0.00002 -0.00003 0.00002 -0.00001 2.59403 R10 2.60197 0.00012 -0.00002 0.00023 0.00021 2.60218 R11 2.58090 0.00001 -0.00003 0.00004 0.00001 2.58090 R12 2.64398 -0.00010 0.00003 -0.00028 -0.00025 2.64372 R13 2.04403 -0.00000 -0.00000 -0.00001 -0.00001 2.04402 R14 2.04850 0.00001 0.00001 0.00002 0.00003 2.04853 R15 2.71519 0.00004 -0.00004 0.00024 0.00020 2.71539 R16 2.70393 -0.00001 0.00003 -0.00003 -0.00000 2.70393 R17 2.06869 -0.00000 -0.00001 -0.00004 -0.00005 2.06864 R18 2.05841 -0.00000 0.00002 -0.00000 0.00002 2.05844 A1 2.17741 0.00015 0.00006 -0.00009 -0.00002 2.17739 A2 2.09968 0.00020 -0.00022 0.00033 0.00011 2.09979 A3 2.00331 0.00015 0.00009 -0.00018 -0.00010 2.00321 A4 2.09076 0.00003 0.00004 0.00008 0.00012 2.09088 A5 2.07749 -0.00001 -0.00006 0.00004 -0.00001 2.07748 A6 2.11088 0.00016 -0.00003 -0.00007 -0.00010 2.11077 A7 2.03704 -0.00007 0.00003 0.00002 0.00005 2.03709 A8 2.10652 0.00005 -0.00007 0.00017 0.00010 2.10662 A9 2.13953 0.00002 0.00004 -0.00019 -0.00015 2.13937 A10 2.13011 -0.00000 -0.00003 0.00005 0.00002 2.13013 A11 2.24227 -0.00002 0.00003 -0.00013 -0.00010 2.24216 A12 1.91029 0.00002 0.00000 0.00008 0.00008 1.91036 A13 2.13204 0.00003 0.00001 -0.00004 -0.00003 2.13201 A14 1.91571 0.00000 -0.00001 0.00012 0.00012 1.91582 A15 2.23466 -0.00002 -0.00000 -0.00008 -0.00008 2.23458 A16 2.03368 0.00000 0.00000 0.00002 0.00003 2.03370 A17 2.11987 -0.00002 0.00002 -0.00020 -0.00018 2.11969 A18 2.12947 0.00002 -0.00003 0.00019 0.00016 2.12963 A19 2.12070 -0.00006 0.00000 0.00005 0.00005 2.12075 A20 2.08076 0.00001 -0.00000 -0.00020 -0.00020 2.08056 A21 2.08158 0.00005 0.00000 0.00015 0.00015 2.08173 A22 1.84763 -0.00002 0.00011 -0.00008 0.00003 1.84766 A23 1.87504 0.00001 0.00001 0.00004 0.00005 1.87509 A24 1.90522 -0.00003 0.00004 -0.00009 -0.00005 1.90518 A25 1.90748 0.00001 0.00000 -0.00021 -0.00020 1.90728 A26 1.91271 0.00000 -0.00001 0.00017 0.00016 1.91287 A27 1.91203 0.00001 0.00001 -0.00002 -0.00000 1.91203 A28 1.94982 0.00000 -0.00005 0.00009 0.00004 1.94986 A29 1.84741 -0.00000 0.00008 0.00004 0.00012 1.84753 D1 0.62831 -0.00827 -0.00000 0.00000 0.00000 0.62832 D2 -2.60899 -0.00610 -0.00057 0.00058 0.00002 -2.60897 D3 -2.59362 -0.00110 -0.00098 0.00092 -0.00006 -2.59368 D4 0.45226 0.00107 -0.00154 0.00150 -0.00004 0.45222 D5 3.09482 0.00118 -0.00031 0.00033 0.00002 3.09484 D6 -0.06156 0.00133 -0.00029 0.00005 -0.00023 -0.06180 D7 0.05080 -0.00102 0.00027 -0.00027 -0.00001 0.05080 D8 -3.10558 -0.00087 0.00029 -0.00055 -0.00026 -3.10584 D9 -3.11782 -0.00114 0.00029 -0.00015 0.00013 -3.11768 D10 0.04220 -0.00130 0.00026 -0.00023 0.00003 0.04223 D11 -0.07307 0.00104 -0.00028 0.00045 0.00016 -0.07291 D12 3.08694 0.00089 -0.00031 0.00037 0.00006 3.08701 D13 -0.00652 0.00044 -0.00012 -0.00000 -0.00012 -0.00664 D14 -3.10966 0.00032 -0.00012 0.00012 -0.00000 -3.10966 D15 -3.13301 0.00030 -0.00015 0.00028 0.00013 -3.13288 D16 0.04703 0.00018 -0.00015 0.00040 0.00025 0.04728 D17 -0.01795 0.00015 -0.00002 0.00011 0.00009 -0.01785 D18 -3.12039 -0.00004 -0.00005 0.00022 0.00017 -3.12022 D19 3.09172 0.00024 -0.00002 0.00001 -0.00001 3.09171 D20 -0.01072 0.00006 -0.00005 0.00012 0.00006 -0.01066 D21 -3.03136 0.00004 -0.00042 -0.00067 -0.00109 -3.03245 D22 0.14479 -0.00007 -0.00042 -0.00056 -0.00098 0.14382 D23 -0.00200 -0.00016 0.00001 0.00005 0.00006 -0.00193 D24 -3.12407 -0.00032 0.00009 -0.00013 -0.00005 -3.12412 D25 3.09282 0.00006 0.00005 -0.00007 -0.00002 3.09279 D26 -0.02926 -0.00009 0.00013 -0.00026 -0.00013 -0.02939 D27 -0.12762 -0.00002 0.00049 0.00040 0.00089 -0.12673 D28 3.05605 -0.00022 0.00046 0.00051 0.00097 3.05702 D29 0.04672 -0.00043 0.00014 -0.00033 -0.00019 0.04653 D30 -3.11330 -0.00028 0.00016 -0.00025 -0.00009 -3.11339 D31 -3.11451 -0.00027 0.00007 -0.00014 -0.00008 -3.11459 D32 0.00865 -0.00012 0.00009 -0.00007 0.00002 0.00867 D33 0.21483 -0.00002 -0.00075 -0.00074 -0.00149 0.21334 D34 -1.85792 -0.00001 -0.00076 -0.00092 -0.00168 -1.85961 D35 2.28802 -0.00000 -0.00073 -0.00085 -0.00158 2.28644 D36 -0.22094 0.00005 0.00072 0.00080 0.00152 -0.21942 D37 1.84699 0.00002 0.00076 0.00082 0.00158 1.84857 D38 -2.29121 0.00003 0.00070 0.00103 0.00174 -2.28947 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002862 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-8.607058D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.091632 -0.466459 0.101076 2 6 0 0.001143 0.025026 1.203077 3 6 0 1.208532 -0.035573 2.053949 4 6 0 2.486762 0.030633 1.462326 5 6 0 3.560217 0.025916 2.313263 6 6 0 3.406721 -0.032891 3.696065 7 6 0 2.167296 -0.069132 4.294966 8 6 0 1.059672 -0.041427 3.440801 9 1 0 0.062412 -0.041436 3.865780 10 1 0 2.061112 -0.098631 5.370988 11 8 0 4.631741 0.003784 4.298784 12 6 0 5.595049 -0.085285 3.236307 13 8 0 4.894798 0.115568 2.004781 14 1 0 6.046681 -1.082430 3.243510 15 1 0 6.342735 0.696783 3.362244 16 1 0 2.596259 0.068160 0.386760 17 1 0 -0.881140 0.500371 1.680607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210194 0.000000 3 C 2.385331 1.478325 0.000000 4 C 2.957738 2.499108 1.410061 0.000000 5 C 4.297930 3.728206 2.366737 1.369825 0.000000 6 C 5.034917 4.220936 2.743826 2.416598 1.392537 7 C 4.780098 3.776355 2.437726 2.852343 2.424130 8 C 3.558077 2.476349 1.394830 2.440521 2.743830 9 H 3.791750 2.664237 2.143911 3.414565 3.827464 10 H 5.704522 4.650833 3.425436 3.933895 3.407714 11 O 6.336570 5.570124 4.093799 3.556283 2.256313 12 C 6.504868 5.952980 4.543344 3.580768 2.237168 13 O 5.369109 4.959716 3.689691 2.469840 1.372700 14 H 6.923380 6.475982 5.091036 4.133346 2.876855 15 H 7.306807 6.732685 5.348646 4.349940 3.048415 16 H 2.755393 2.720820 2.171650 1.081776 2.154626 17 H 2.013207 1.110140 2.189372 3.407501 4.511209 6 7 8 9 10 6 C 0.000000 7 C 1.377015 0.000000 8 C 2.360905 1.398999 0.000000 9 H 3.348623 2.148373 1.084036 0.000000 10 H 2.149501 1.081651 2.175265 2.502743 0.000000 11 O 1.365756 2.465526 3.673943 4.590022 2.787158 12 C 2.236717 3.587549 4.540197 5.568504 4.128651 13 O 2.257621 3.566276 4.098170 5.180726 4.405339 14 H 2.876756 4.145113 5.098320 6.105928 4.623720 15 H 3.043688 4.346364 5.334968 6.343577 4.795835 16 H 3.408600 3.934073 3.420566 4.305342 5.015649 17 H 4.767828 4.056127 2.675552 2.441070 4.757579 11 12 13 14 15 11 O 0.000000 12 C 1.436925 0.000000 13 O 2.311740 1.430856 0.000000 14 H 2.072564 1.094679 2.072795 0.000000 15 H 2.069989 1.089277 2.068100 1.807580 0.000000 16 H 4.410358 4.139590 2.811320 4.624963 4.825428 17 H 6.123177 6.686121 5.797812 7.276168 7.419626 16 17 16 H 0.000000 17 H 3.735391 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9174052 0.7410660 0.5973910 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.2993812055 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.02D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000143 0.000438 0.000016 Rot= 1.000000 -0.000010 -0.000006 0.000069 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(RB3LYP) = -534.263206695 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002530428 0.006521115 -0.003122576 2 6 -0.003650964 -0.012508667 0.004339225 3 6 0.001042849 0.012199551 -0.000733699 4 6 0.000065915 -0.006196988 -0.000523114 5 6 0.000013753 -0.000009826 0.000008912 6 6 0.000032306 -0.000010150 -0.000014485 7 6 -0.000056260 0.000010490 -0.000011030 8 6 0.000043413 -0.000007139 0.000059077 9 1 -0.000006310 0.000003109 -0.000007467 10 1 0.000007221 -0.000005478 0.000001026 11 8 -0.000016733 0.000002916 0.000004264 12 6 0.000000195 -0.000000601 -0.000011031 13 8 -0.000007224 0.000007715 0.000005205 14 1 0.000000414 0.000000600 0.000001358 15 1 -0.000000378 0.000000179 -0.000001454 16 1 0.000001122 -0.000004638 -0.000003427 17 1 0.000000254 -0.000002186 0.000009216 ------------------------------------------------------------------- Cartesian Forces: Max 0.012508667 RMS 0.002925381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008273562 RMS 0.001183703 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 5 out of 41 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 1 2 3 4 DE= -1.11D-07 DEPred=-8.61D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.50D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00113 0.01371 0.01998 0.02080 0.02132 Eigenvalues --- 0.02185 0.02246 0.02278 0.02298 0.02875 Eigenvalues --- 0.04541 0.07978 0.09158 0.09807 0.11946 Eigenvalues --- 0.13662 0.15722 0.15975 0.16640 0.19053 Eigenvalues --- 0.21997 0.22368 0.22779 0.24100 0.24658 Eigenvalues --- 0.24922 0.28116 0.30080 0.32609 0.34284 Eigenvalues --- 0.34598 0.35185 0.35625 0.35795 0.35826 Eigenvalues --- 0.39216 0.41215 0.42139 0.45525 0.46170 Eigenvalues --- 0.47945 0.49416 0.51019 0.982411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.53488386D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91779 0.09101 -0.00879 Iteration 1 RMS(Cart)= 0.00010195 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28694 0.00000 -0.00000 0.00000 0.00000 2.28694 R2 2.79363 -0.00004 0.00002 -0.00015 -0.00013 2.79350 R3 2.09786 0.00000 -0.00000 0.00002 0.00001 2.09787 R4 2.66463 -0.00004 0.00000 -0.00003 -0.00003 2.66460 R5 2.63585 -0.00000 -0.00001 0.00014 0.00012 2.63597 R6 2.58859 0.00001 -0.00001 0.00003 0.00003 2.58862 R7 2.04426 0.00000 -0.00000 0.00001 0.00001 2.04427 R8 2.63151 0.00003 0.00002 -0.00007 -0.00005 2.63146 R9 2.59403 -0.00001 0.00000 -0.00001 -0.00001 2.59402 R10 2.60218 0.00006 -0.00002 0.00009 0.00008 2.60226 R11 2.58090 -0.00001 0.00000 -0.00002 -0.00002 2.58088 R12 2.64372 -0.00004 0.00002 -0.00015 -0.00013 2.64360 R13 2.04402 0.00000 0.00000 0.00000 0.00000 2.04403 R14 2.04853 0.00000 -0.00000 0.00002 0.00001 2.04854 R15 2.71539 0.00002 -0.00001 0.00007 0.00006 2.71545 R16 2.70393 -0.00002 -0.00000 -0.00003 -0.00003 2.70389 R17 2.06864 -0.00000 0.00000 -0.00000 0.00000 2.06865 R18 2.05844 -0.00000 -0.00000 -0.00001 -0.00001 2.05843 A1 2.17739 0.00017 -0.00000 0.00002 0.00001 2.17740 A2 2.09979 0.00017 0.00001 0.00003 0.00004 2.09983 A3 2.00321 0.00016 -0.00000 -0.00006 -0.00006 2.00315 A4 2.09088 0.00002 -0.00001 0.00013 0.00012 2.09100 A5 2.07748 -0.00001 0.00001 -0.00004 -0.00004 2.07744 A6 2.11077 0.00017 0.00001 -0.00008 -0.00007 2.11070 A7 2.03709 -0.00008 -0.00001 0.00004 0.00003 2.03712 A8 2.10662 0.00005 -0.00000 0.00001 0.00001 2.10663 A9 2.13937 0.00004 0.00001 -0.00005 -0.00004 2.13933 A10 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13014 A11 2.24216 -0.00000 0.00001 -0.00002 -0.00002 2.24215 A12 1.91036 0.00001 -0.00001 0.00002 0.00001 1.91037 A13 2.13201 0.00003 0.00000 -0.00001 -0.00001 2.13200 A14 1.91582 -0.00001 -0.00001 0.00002 0.00002 1.91584 A15 2.23458 -0.00001 0.00001 -0.00002 -0.00001 2.23457 A16 2.03370 -0.00000 -0.00000 -0.00000 -0.00001 2.03369 A17 2.11969 -0.00000 0.00001 -0.00009 -0.00007 2.11961 A18 2.12963 0.00001 -0.00001 0.00009 0.00008 2.12971 A19 2.12075 -0.00007 -0.00000 0.00006 0.00005 2.12080 A20 2.08056 0.00003 0.00002 -0.00014 -0.00012 2.08044 A21 2.08173 0.00004 -0.00001 0.00008 0.00007 2.08180 A22 1.84766 -0.00000 -0.00001 -0.00004 -0.00005 1.84761 A23 1.87509 0.00001 -0.00000 -0.00001 -0.00002 1.87507 A24 1.90518 -0.00003 -0.00000 -0.00002 -0.00002 1.90516 A25 1.90728 0.00002 0.00002 -0.00002 -0.00000 1.90728 A26 1.91287 -0.00001 -0.00001 0.00004 0.00003 1.91289 A27 1.91203 0.00001 -0.00000 -0.00001 -0.00001 1.91202 A28 1.94986 0.00000 0.00000 0.00002 0.00002 1.94988 A29 1.84753 -0.00000 -0.00002 -0.00001 -0.00003 1.84750 D1 0.62832 -0.00827 -0.00000 0.00000 0.00000 0.62832 D2 -2.60897 -0.00611 0.00006 0.00004 0.00010 -2.60887 D3 -2.59368 -0.00109 0.00010 -0.00025 -0.00014 -2.59383 D4 0.45222 0.00107 0.00016 -0.00020 -0.00005 0.45217 D5 3.09484 0.00118 0.00003 0.00009 0.00012 3.09496 D6 -0.06180 0.00133 0.00005 -0.00004 0.00001 -0.06179 D7 0.05080 -0.00102 -0.00003 0.00004 0.00002 0.05082 D8 -3.10584 -0.00087 -0.00001 -0.00009 -0.00010 -3.10593 D9 -3.11768 -0.00115 -0.00004 -0.00007 -0.00010 -3.11779 D10 0.04223 -0.00129 -0.00003 -0.00012 -0.00015 0.04208 D11 -0.07291 0.00104 0.00001 -0.00001 0.00001 -0.07290 D12 3.08701 0.00089 0.00003 -0.00007 -0.00004 3.08696 D13 -0.00664 0.00045 0.00002 -0.00003 -0.00001 -0.00665 D14 -3.10966 0.00032 0.00001 0.00019 0.00021 -3.10945 D15 -3.13288 0.00029 0.00000 0.00010 0.00011 -3.13278 D16 0.04728 0.00017 -0.00001 0.00033 0.00032 0.04760 D17 -0.01785 0.00014 -0.00001 -0.00003 -0.00003 -0.01789 D18 -3.12022 -0.00005 -0.00001 0.00014 0.00013 -3.12009 D19 3.09171 0.00025 0.00000 -0.00022 -0.00021 3.09150 D20 -0.01066 0.00005 -0.00000 -0.00005 -0.00005 -0.01071 D21 -3.03245 0.00004 0.00013 -0.00011 0.00002 -3.03243 D22 0.14382 -0.00007 0.00012 0.00009 0.00022 0.14403 D23 -0.00193 -0.00016 -0.00001 0.00007 0.00006 -0.00187 D24 -3.12412 -0.00032 -0.00000 -0.00004 -0.00005 -3.12417 D25 3.09279 0.00007 -0.00000 -0.00014 -0.00014 3.09266 D26 -0.02939 -0.00009 -0.00000 -0.00024 -0.00025 -0.02964 D27 -0.12673 -0.00001 -0.00012 -0.00001 -0.00014 -0.12687 D28 3.05702 -0.00022 -0.00012 0.00017 0.00004 3.05706 D29 0.04653 -0.00043 0.00000 -0.00005 -0.00004 0.04649 D30 -3.11339 -0.00028 -0.00001 0.00001 0.00000 -3.11339 D31 -3.11459 -0.00027 -0.00000 0.00006 0.00006 -3.11452 D32 0.00867 -0.00012 -0.00001 0.00012 0.00011 0.00878 D33 0.21334 -0.00003 0.00020 0.00007 0.00027 0.21360 D34 -1.85961 -0.00000 0.00021 0.00004 0.00025 -1.85935 D35 2.28644 0.00000 0.00020 0.00004 0.00025 2.28669 D36 -0.21942 0.00006 -0.00020 -0.00010 -0.00029 -0.21972 D37 1.84857 0.00002 -0.00021 -0.00011 -0.00031 1.84825 D38 -2.28947 0.00002 -0.00021 -0.00007 -0.00028 -2.28975 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.103632D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2102 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4783 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4101 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3948 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3698 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0818 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3925 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3727 -DE/DX = 0.0 ! ! R10 R(6,7) 1.377 -DE/DX = 0.0001 ! ! R11 R(6,11) 1.3658 -DE/DX = 0.0 ! ! R12 R(7,8) 1.399 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0817 -DE/DX = 0.0 ! ! R14 R(8,9) 1.084 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4369 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4309 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0947 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0893 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.7553 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.3091 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 114.7756 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.7986 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.0309 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9383 -DE/DX = 0.0002 ! ! A7 A(3,4,5) 116.7166 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 120.7004 -DE/DX = 0.0 ! ! A9 A(5,4,16) 122.5771 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0477 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.4665 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.4558 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.155 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.7685 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.0319 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.5225 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4492 -DE/DX = 0.0 ! ! A18 A(8,7,10) 122.0186 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.5102 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.2073 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.2743 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.8632 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4345 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1586 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2792 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.5991 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5511 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7187 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.8557 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 35.9998 -DE/DX = -0.0083 ! ! D2 D(1,2,3,8) -149.4829 -DE/DX = -0.0061 ! ! D3 D(17,2,3,4) -148.607 -DE/DX = -0.0011 ! ! D4 D(17,2,3,8) 25.9103 -DE/DX = 0.0011 ! ! D5 D(2,3,4,5) 177.3211 -DE/DX = 0.0012 ! ! D6 D(2,3,4,16) -3.5407 -DE/DX = 0.0013 ! ! D7 D(8,3,4,5) 2.9105 -DE/DX = -0.001 ! ! D8 D(8,3,4,16) -177.9513 -DE/DX = -0.0009 ! ! D9 D(2,3,8,7) -178.63 -DE/DX = -0.0011 ! ! D10 D(2,3,8,9) 2.4196 -DE/DX = -0.0013 ! ! D11 D(4,3,8,7) -4.1772 -DE/DX = 0.001 ! ! D12 D(4,3,8,9) 176.8724 -DE/DX = 0.0009 ! ! D13 D(3,4,5,6) -0.3804 -DE/DX = 0.0004 ! ! D14 D(3,4,5,13) -178.1704 -DE/DX = 0.0003 ! ! D15 D(16,4,5,6) -179.501 -DE/DX = 0.0003 ! ! D16 D(16,4,5,13) 2.7089 -DE/DX = 0.0002 ! ! D17 D(4,5,6,7) -1.0229 -DE/DX = 0.0001 ! ! D18 D(4,5,6,11) -178.7757 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 177.1421 -DE/DX = 0.0002 ! ! D20 D(13,5,6,11) -0.6106 -DE/DX = 0.0001 ! ! D21 D(4,5,13,12) -173.7464 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 8.2401 -DE/DX = -0.0001 ! ! D23 D(5,6,7,8) -0.1107 -DE/DX = -0.0002 ! ! D24 D(5,6,7,10) -178.9987 -DE/DX = -0.0003 ! ! D25 D(11,6,7,8) 177.2041 -DE/DX = 0.0001 ! ! D26 D(11,6,7,10) -1.6839 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -7.2612 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 175.1543 -DE/DX = -0.0002 ! ! D29 D(6,7,8,3) 2.6662 -DE/DX = -0.0004 ! ! D30 D(6,7,8,9) -178.3841 -DE/DX = -0.0003 ! ! D31 D(10,7,8,3) -178.4527 -DE/DX = -0.0003 ! ! D32 D(10,7,8,9) 0.497 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 12.2234 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -106.5477 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 131.0035 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -12.5721 -DE/DX = 0.0001 ! ! D37 D(14,12,13,5) 105.9151 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -131.1771 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01271244 RMS(Int)= 0.01112334 Iteration 2 RMS(Cart)= 0.00043738 RMS(Int)= 0.01111539 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.01111539 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01111539 Iteration 1 RMS(Cart)= 0.00547720 RMS(Int)= 0.00473893 Iteration 2 RMS(Cart)= 0.00235139 RMS(Int)= 0.00528656 Iteration 3 RMS(Cart)= 0.00100675 RMS(Int)= 0.00580016 Iteration 4 RMS(Cart)= 0.00043059 RMS(Int)= 0.00605689 Iteration 5 RMS(Cart)= 0.00018409 RMS(Int)= 0.00617239 Iteration 6 RMS(Cart)= 0.00007869 RMS(Int)= 0.00622273 Iteration 7 RMS(Cart)= 0.00003363 RMS(Int)= 0.00624442 Iteration 8 RMS(Cart)= 0.00001438 RMS(Int)= 0.00625372 Iteration 9 RMS(Cart)= 0.00000614 RMS(Int)= 0.00625770 Iteration 10 RMS(Cart)= 0.00000263 RMS(Int)= 0.00625940 Iteration 11 RMS(Cart)= 0.00000112 RMS(Int)= 0.00626013 Iteration 12 RMS(Cart)= 0.00000048 RMS(Int)= 0.00626044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.135185 -0.534017 0.142019 2 6 0 0.006989 0.051321 1.192142 3 6 0 1.211316 -0.042208 2.044294 4 6 0 2.492249 0.039009 1.459316 5 6 0 3.563547 0.029212 2.312869 6 6 0 3.406790 -0.038628 3.694368 7 6 0 2.165832 -0.075965 4.289020 8 6 0 1.060918 -0.043815 3.431540 9 1 0 0.062722 -0.039514 3.854312 10 1 0 2.056420 -0.106994 5.364677 11 8 0 4.629990 -0.003938 4.300748 12 6 0 5.596259 -0.084596 3.240366 13 8 0 4.898750 0.124274 2.008529 14 1 0 6.049584 -1.081001 3.241659 15 1 0 6.342248 0.697830 3.373887 16 1 0 2.605350 0.088582 0.384599 17 1 0 -0.865420 0.533428 1.680940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210616 0.000000 3 C 2.381930 1.478281 0.000000 4 C 2.994502 2.499610 1.410526 0.000000 5 C 4.325556 3.729024 2.368590 1.369791 0.000000 6 C 5.040851 4.222307 2.746427 2.416168 1.392018 7 C 4.764673 3.777229 2.439475 2.850788 2.422775 8 C 3.534390 2.476837 1.395376 2.438285 2.742245 9 H 3.750309 2.664302 2.143698 3.412444 3.825774 10 H 5.679933 4.651374 3.426856 3.932316 3.406393 11 O 6.346881 5.571231 4.096385 3.556053 2.256116 12 C 6.530788 5.954295 4.545339 3.580823 2.237213 13 O 5.409039 4.959953 3.691363 2.469848 1.372744 14 H 6.939620 6.480403 5.091326 4.133497 2.876734 15 H 7.342994 6.731530 5.351816 4.349956 3.048605 16 H 2.820817 2.721211 2.171410 1.081788 2.154041 17 H 2.010214 1.110157 2.185456 3.401104 4.502145 6 7 8 9 10 6 C 0.000000 7 C 1.376584 0.000000 8 C 2.360555 1.398978 0.000000 9 H 3.347892 2.147877 1.084044 0.000000 10 H 2.148978 1.081652 2.175324 2.502117 0.000000 11 O 1.365693 2.465238 3.673606 4.589173 2.786723 12 C 2.236516 3.587141 4.539551 5.567674 4.128396 13 O 2.257107 3.565049 4.096604 5.178890 4.404095 14 H 2.876776 4.146153 5.098881 6.107582 4.626148 15 H 3.043352 4.344960 5.333461 6.340894 4.793674 16 H 3.407793 3.932525 3.418574 4.303518 5.014055 17 H 4.757407 4.044989 2.666194 2.431719 4.745230 11 12 13 14 15 11 O 0.000000 12 C 1.436868 0.000000 13 O 2.311479 1.430933 0.000000 14 H 2.072916 1.094681 2.073093 0.000000 15 H 2.069632 1.089274 2.068056 1.807588 0.000000 16 H 4.409529 4.138953 2.810357 4.625306 4.824047 17 H 6.111602 6.675856 5.787950 7.270454 7.405645 16 17 16 H 0.000000 17 H 3.731572 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9397958 0.7368568 0.5968552 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.1548004421 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.014925 -0.038584 0.013622 Rot= 0.999997 0.002252 -0.001040 -0.000754 Ang= 0.30 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(RB3LYP) = -534.260116155 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004350485 0.011049747 -0.006481669 2 6 -0.009651635 -0.026288797 0.011333456 3 6 0.005203499 0.019117239 -0.000954425 4 6 -0.000675257 -0.007475016 -0.001061021 5 6 0.000386411 -0.000127541 0.000332201 6 6 0.000056917 0.000039527 -0.000325400 7 6 -0.000227345 -0.000251692 -0.000184327 8 6 -0.000919901 -0.000630527 -0.000394445 9 1 -0.000020149 0.000060750 0.000111101 10 1 -0.000100931 -0.000047691 -0.000016429 11 8 0.000342897 -0.000040246 0.000159526 12 6 -0.000124814 0.000169258 0.000062320 13 8 0.000135599 0.000011008 -0.000182654 14 1 -0.000036274 -0.000030209 -0.000009970 15 1 0.000042211 -0.000020112 -0.000036838 16 1 0.000309528 -0.000064692 -0.000043618 17 1 0.000928758 0.004528994 -0.002307808 ------------------------------------------------------------------- Cartesian Forces: Max 0.026288797 RMS 0.005558368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014292913 RMS 0.002216372 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 6 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00113 0.01380 0.01998 0.02081 0.02133 Eigenvalues --- 0.02186 0.02246 0.02278 0.02299 0.02880 Eigenvalues --- 0.04578 0.07981 0.09157 0.09808 0.11943 Eigenvalues --- 0.13661 0.15721 0.15974 0.16629 0.19050 Eigenvalues --- 0.21994 0.22405 0.22760 0.24071 0.24586 Eigenvalues --- 0.24916 0.28113 0.30072 0.32609 0.34284 Eigenvalues --- 0.34598 0.35184 0.35625 0.35795 0.35825 Eigenvalues --- 0.39213 0.41214 0.42128 0.45520 0.46168 Eigenvalues --- 0.47942 0.49414 0.51018 0.982401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25273465D-03 EMin= 1.13447183D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02339644 RMS(Int)= 0.00145498 Iteration 2 RMS(Cart)= 0.00135887 RMS(Int)= 0.00038889 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00038888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038888 Iteration 1 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000679 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28773 -0.00023 0.00000 -0.00204 -0.00204 2.28570 R2 2.79355 0.00142 0.00000 0.00629 0.00629 2.79983 R3 2.09789 0.00022 0.00000 0.00029 0.00029 2.09818 R4 2.66551 -0.00012 0.00000 -0.00185 -0.00185 2.66366 R5 2.63688 -0.00054 0.00000 -0.00146 -0.00146 2.63542 R6 2.58853 0.00031 0.00000 0.00182 0.00182 2.59035 R7 2.04428 0.00007 0.00000 0.00008 0.00008 2.04436 R8 2.63053 -0.00006 0.00000 -0.00108 -0.00109 2.62945 R9 2.59411 0.00007 0.00000 -0.00007 -0.00007 2.59404 R10 2.60137 0.00054 0.00000 0.00068 0.00068 2.60204 R11 2.58079 0.00033 0.00000 0.00200 0.00200 2.58279 R12 2.64369 -0.00005 0.00000 0.00042 0.00042 2.64410 R13 2.04403 -0.00000 0.00000 0.00005 0.00005 2.04407 R14 2.04855 0.00006 0.00000 -0.00002 -0.00002 2.04853 R15 2.71529 0.00003 0.00000 -0.00086 -0.00086 2.71443 R16 2.70407 0.00000 0.00000 0.00078 0.00079 2.70486 R17 2.06865 0.00001 0.00000 0.00021 0.00021 2.06886 R18 2.05843 0.00001 0.00000 -0.00006 -0.00006 2.05837 A1 2.17137 0.00243 0.00000 0.00675 0.00469 2.17606 A2 2.09394 -0.00041 0.00000 0.00545 0.00338 2.09732 A3 1.99751 0.00137 0.00000 0.01020 0.00814 2.00564 A4 2.09108 0.00053 0.00000 0.00057 0.00051 2.09159 A5 2.07756 -0.00098 0.00000 -0.00159 -0.00166 2.07591 A6 2.10628 0.00082 0.00000 0.00334 0.00330 2.10957 A7 2.03913 -0.00025 0.00000 -0.00107 -0.00106 2.03806 A8 2.10551 0.00044 0.00000 0.00379 0.00379 2.10930 A9 2.13840 -0.00019 0.00000 -0.00272 -0.00272 2.13568 A10 2.13022 -0.00018 0.00000 -0.00034 -0.00034 2.12987 A11 2.24216 0.00002 0.00000 -0.00055 -0.00054 2.24162 A12 1.91021 0.00017 0.00000 0.00093 0.00093 1.91113 A13 2.13123 0.00001 0.00000 -0.00007 -0.00007 2.13115 A14 1.91618 -0.00010 0.00000 -0.00045 -0.00045 1.91573 A15 2.23484 0.00010 0.00000 0.00055 0.00055 2.23539 A16 2.03375 0.00019 0.00000 0.00106 0.00106 2.03481 A17 2.11946 0.00002 0.00000 0.00029 0.00029 2.11975 A18 2.12976 -0.00020 0.00000 -0.00135 -0.00135 2.12841 A19 2.12264 -0.00049 0.00000 -0.00240 -0.00239 2.12026 A20 2.07941 0.00035 0.00000 0.00254 0.00254 2.08194 A21 2.08094 0.00014 0.00000 -0.00014 -0.00014 2.08080 A22 1.84754 -0.00007 0.00000 -0.00090 -0.00091 1.84663 A23 1.87476 0.00014 0.00000 0.00049 0.00049 1.87525 A24 1.90573 -0.00010 0.00000 0.00010 0.00010 1.90584 A25 1.90685 0.00007 0.00000 0.00080 0.00080 1.90766 A26 1.91319 -0.00009 0.00000 -0.00105 -0.00105 1.91214 A27 1.91188 -0.00002 0.00000 -0.00022 -0.00022 1.91166 A28 1.94987 0.00000 0.00000 -0.00010 -0.00010 1.94977 A29 1.84747 -0.00011 0.00000 -0.00126 -0.00127 1.84620 D1 0.78540 -0.01429 0.00000 0.00000 -0.00000 0.78540 D2 -2.49307 -0.01121 0.00000 0.01933 0.01929 -2.47379 D3 -2.57275 0.00336 0.00000 0.11822 0.11833 -2.45442 D4 0.43197 0.00644 0.00000 0.13755 0.13761 0.56958 D5 3.07252 0.00166 0.00000 0.00893 0.00893 3.08146 D6 -0.08709 0.00181 0.00000 0.00928 0.00928 -0.07781 D7 0.07010 -0.00133 0.00000 -0.01033 -0.01033 0.05976 D8 -3.08952 -0.00118 0.00000 -0.00998 -0.00998 -3.09950 D9 -3.09609 -0.00177 0.00000 -0.01230 -0.01229 -3.10838 D10 0.06660 -0.00188 0.00000 -0.01251 -0.01250 0.05410 D11 -0.09260 0.00131 0.00000 0.00697 0.00697 -0.08563 D12 3.07009 0.00120 0.00000 0.00676 0.00676 3.07686 D13 -0.01515 0.00063 0.00000 0.00715 0.00714 -0.00801 D14 -3.11552 0.00044 0.00000 0.00567 0.00567 -3.10986 D15 -3.13835 0.00047 0.00000 0.00672 0.00672 -3.13164 D16 0.04446 0.00028 0.00000 0.00524 0.00524 0.04970 D17 -0.02067 0.00021 0.00000 -0.00004 -0.00005 -0.02071 D18 -3.11910 -0.00009 0.00000 -0.00073 -0.00073 -3.11983 D19 3.08670 0.00036 0.00000 0.00116 0.00115 3.08785 D20 -0.01173 0.00007 0.00000 0.00047 0.00047 -0.01126 D21 -3.03327 0.00004 0.00000 0.00370 0.00370 -3.02957 D22 0.14537 -0.00012 0.00000 0.00240 0.00240 0.14777 D23 0.00129 -0.00029 0.00000 -0.00375 -0.00375 -0.00245 D24 -3.11810 -0.00047 0.00000 -0.00369 -0.00368 -3.12178 D25 3.09131 0.00005 0.00000 -0.00297 -0.00297 3.08834 D26 -0.02808 -0.00012 0.00000 -0.00291 -0.00290 -0.03099 D27 -0.12663 0.00001 0.00000 -0.00322 -0.00322 -0.12985 D28 3.06139 -0.00030 0.00000 -0.00393 -0.00393 3.05746 D29 0.05461 -0.00049 0.00000 0.00014 0.00015 0.05476 D30 -3.10810 -0.00038 0.00000 0.00038 0.00039 -3.10771 D31 -3.10932 -0.00031 0.00000 0.00010 0.00011 -3.10922 D32 0.01115 -0.00020 0.00000 0.00034 0.00035 0.01150 D33 0.21413 -0.00007 0.00000 0.00474 0.00474 0.21887 D34 -1.85932 0.00002 0.00000 0.00565 0.00565 -1.85367 D35 2.28663 0.00003 0.00000 0.00520 0.00520 2.29183 D36 -0.22087 0.00012 0.00000 -0.00443 -0.00443 -0.22530 D37 1.84778 0.00002 0.00000 -0.00460 -0.00460 1.84318 D38 -2.29013 -0.00004 0.00000 -0.00556 -0.00555 -2.29569 Item Value Threshold Converged? Maximum Force 0.005319 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.156166 0.001800 NO RMS Displacement 0.023466 0.001200 NO Predicted change in Energy=-6.483703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.146531 -0.564253 0.156942 2 6 0 0.000249 0.031622 1.199233 3 6 0 1.210060 -0.045224 2.051062 4 6 0 2.488378 0.035849 1.462711 5 6 0 3.561845 0.031126 2.315124 6 6 0 3.407327 -0.040032 3.696128 7 6 0 2.167009 -0.085911 4.292347 8 6 0 1.059750 -0.054327 3.437514 9 1 0 0.062626 -0.056289 3.862805 10 1 0 2.058841 -0.122875 5.367967 11 8 0 4.632334 0.000201 4.300900 12 6 0 5.595877 -0.077825 3.238460 13 8 0 4.895838 0.133334 2.007967 14 1 0 6.049037 -1.074426 3.235942 15 1 0 6.342519 0.704027 3.371431 16 1 0 2.602552 0.081914 0.387910 17 1 0 -0.839352 0.616068 1.630842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209538 0.000000 3 C 2.386927 1.481608 0.000000 4 C 3.001317 2.502045 1.409549 0.000000 5 C 4.331776 3.732316 2.367794 1.370752 0.000000 6 C 5.042872 4.224666 2.744859 2.416274 1.391442 7 C 4.762651 3.778361 2.437368 2.850429 2.422535 8 C 3.532321 2.477868 1.394606 2.439049 2.743637 9 H 3.746357 2.665752 2.144560 3.413681 3.827204 10 H 5.675673 4.651883 3.424663 3.932012 3.406257 11 O 6.350476 5.574723 4.095826 3.557124 2.256149 12 C 6.535107 5.956634 4.543827 3.580888 2.236450 13 O 5.416494 4.962982 3.690352 2.470358 1.372708 14 H 6.937260 6.477605 5.087130 4.129812 2.873373 15 H 7.351819 6.737579 5.352278 4.352479 3.049710 16 H 2.833432 2.726308 2.172849 1.081829 2.153364 17 H 2.011352 1.110312 2.194079 3.382116 4.492319 6 7 8 9 10 6 C 0.000000 7 C 1.376942 0.000000 8 C 2.361822 1.399199 0.000000 9 H 3.348891 2.147979 1.084035 0.000000 10 H 2.149493 1.081677 2.174748 2.500965 0.000000 11 O 1.366751 2.466844 3.675835 4.591008 2.788664 12 C 2.236211 3.587183 4.540554 5.568406 4.128856 13 O 2.257346 3.565525 4.098096 5.180378 4.404974 14 H 2.874087 4.142861 5.096491 6.104644 4.623055 15 H 3.045390 4.348215 5.337332 6.344808 4.797897 16 H 3.406881 3.932237 3.420364 4.306416 5.013833 17 H 4.767615 4.076099 2.705564 2.499457 4.786613 11 12 13 14 15 11 O 0.000000 12 C 1.436412 0.000000 13 O 2.311861 1.431349 0.000000 14 H 2.072681 1.094794 2.072794 0.000000 15 H 2.069786 1.089242 2.068239 1.807591 0.000000 16 H 4.408875 4.136562 2.808271 4.618080 4.824497 17 H 6.119464 6.669190 5.767812 7.272139 7.390308 16 17 16 H 0.000000 17 H 3.698229 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9404073 0.7357299 0.5966151 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.0042489837 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.04D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.012844 -0.032770 0.015097 Rot= 0.999998 0.000742 -0.000920 -0.001779 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.260776298 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003622685 0.007015694 -0.004228634 2 6 -0.005449690 -0.014047897 0.005901155 3 6 0.001786882 0.014217835 -0.000881570 4 6 -0.000177832 -0.007182112 -0.000894150 5 6 -0.000002297 0.000014979 0.000108255 6 6 -0.000014675 -0.000005363 -0.000022038 7 6 -0.000040374 0.000071581 0.000001078 8 6 -0.000037020 -0.000276424 0.000079349 9 1 0.000010563 -0.000042382 0.000005220 10 1 0.000013318 0.000005274 0.000005612 11 8 0.000030029 0.000012118 0.000029605 12 6 0.000038853 -0.000019163 -0.000028819 13 8 -0.000012394 -0.000011062 -0.000001085 14 1 -0.000012598 -0.000003664 0.000006146 15 1 -0.000005103 0.000001576 -0.000005791 16 1 0.000038737 -0.000009811 -0.000013370 17 1 0.000210916 0.000258821 -0.000060964 ------------------------------------------------------------------- Cartesian Forces: Max 0.014217835 RMS 0.003432400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009693896 RMS 0.001388656 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 6 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.60D-04 DEPred=-6.48D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 8.4906D-01 5.5887D-01 Trust test= 1.02D+00 RLast= 1.86D-01 DXMaxT set to 5.59D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.01359 0.01997 0.02080 0.02132 Eigenvalues --- 0.02184 0.02246 0.02278 0.02298 0.02858 Eigenvalues --- 0.04489 0.07978 0.09158 0.09807 0.11945 Eigenvalues --- 0.13661 0.15719 0.15975 0.16675 0.19052 Eigenvalues --- 0.21996 0.22403 0.22762 0.24081 0.24644 Eigenvalues --- 0.24915 0.28109 0.30089 0.32610 0.34285 Eigenvalues --- 0.34597 0.35183 0.35625 0.35795 0.35826 Eigenvalues --- 0.39210 0.41214 0.42136 0.45525 0.46163 Eigenvalues --- 0.47951 0.49414 0.51018 0.982391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72339457D-06 EMin= 1.13734110D-03 Quartic linear search produced a step of 0.07106. Iteration 1 RMS(Cart)= 0.00354727 RMS(Int)= 0.00003112 Iteration 2 RMS(Cart)= 0.00001424 RMS(Int)= 0.00002914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002914 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28570 -0.00025 -0.00014 -0.00035 -0.00049 2.28520 R2 2.79983 0.00004 0.00045 0.00010 0.00055 2.80038 R3 2.09818 -0.00005 0.00002 -0.00016 -0.00014 2.09804 R4 2.66366 -0.00024 -0.00013 -0.00058 -0.00071 2.66295 R5 2.63542 0.00004 -0.00010 0.00033 0.00023 2.63566 R6 2.59035 0.00007 0.00013 0.00016 0.00029 2.59063 R7 2.04436 0.00002 0.00001 0.00003 0.00004 2.04440 R8 2.62945 0.00005 -0.00008 -0.00005 -0.00013 2.62932 R9 2.59404 -0.00001 -0.00000 0.00011 0.00011 2.59415 R10 2.60204 0.00007 0.00005 0.00002 0.00007 2.60211 R11 2.58279 0.00005 0.00014 0.00020 0.00034 2.58313 R12 2.64410 -0.00002 0.00003 -0.00009 -0.00006 2.64404 R13 2.04407 0.00000 0.00000 0.00002 0.00002 2.04410 R14 2.04853 -0.00001 -0.00000 -0.00003 -0.00003 2.04850 R15 2.71443 0.00003 -0.00006 0.00009 0.00003 2.71446 R16 2.70486 -0.00002 0.00006 -0.00015 -0.00010 2.70476 R17 2.06886 -0.00000 0.00002 0.00011 0.00012 2.06898 R18 2.05837 -0.00000 -0.00000 -0.00017 -0.00017 2.05820 A1 2.17606 0.00029 0.00033 -0.00019 -0.00001 2.17604 A2 2.09732 0.00035 0.00024 0.00115 0.00123 2.09855 A3 2.00564 0.00010 0.00058 -0.00100 -0.00058 2.00507 A4 2.09159 -0.00013 0.00004 -0.00056 -0.00053 2.09105 A5 2.07591 0.00006 -0.00012 0.00077 0.00064 2.07655 A6 2.10957 0.00035 0.00023 0.00036 0.00059 2.11016 A7 2.03806 -0.00019 -0.00008 -0.00030 -0.00038 2.03768 A8 2.10930 0.00014 0.00027 0.00036 0.00063 2.10993 A9 2.13568 0.00005 -0.00019 -0.00005 -0.00025 2.13543 A10 2.12987 0.00004 -0.00002 0.00028 0.00026 2.13013 A11 2.24162 -0.00005 -0.00004 -0.00014 -0.00017 2.24145 A12 1.91113 0.00001 0.00007 -0.00014 -0.00008 1.91106 A13 2.13115 0.00003 -0.00001 -0.00004 -0.00005 2.13110 A14 1.91573 -0.00003 -0.00003 -0.00011 -0.00014 1.91558 A15 2.23539 0.00000 0.00004 0.00016 0.00021 2.23560 A16 2.03481 -0.00003 0.00008 -0.00009 -0.00002 2.03479 A17 2.11975 0.00001 0.00002 -0.00011 -0.00009 2.11966 A18 2.12841 0.00002 -0.00010 0.00023 0.00014 2.12854 A19 2.12026 -0.00013 -0.00017 0.00002 -0.00015 2.12011 A20 2.08194 0.00008 0.00018 -0.00002 0.00016 2.08210 A21 2.08080 0.00005 -0.00001 0.00001 -0.00000 2.08079 A22 1.84663 -0.00000 -0.00006 -0.00058 -0.00065 1.84598 A23 1.87525 0.00001 0.00003 -0.00032 -0.00030 1.87495 A24 1.90584 -0.00004 0.00001 -0.00015 -0.00014 1.90570 A25 1.90766 0.00003 0.00006 0.00004 0.00010 1.90776 A26 1.91214 -0.00001 -0.00007 0.00013 0.00006 1.91220 A27 1.91166 0.00000 -0.00002 -0.00003 -0.00005 1.91161 A28 1.94977 0.00001 -0.00001 0.00031 0.00030 1.95007 A29 1.84620 0.00002 -0.00009 -0.00045 -0.00054 1.84566 D1 0.78540 -0.00969 -0.00000 0.00000 -0.00000 0.78540 D2 -2.47379 -0.00711 0.00137 0.00553 0.00690 -2.46689 D3 -2.45442 -0.00101 0.00841 -0.00049 0.00793 -2.44649 D4 0.56958 0.00158 0.00978 0.00504 0.01483 0.58441 D5 3.08146 0.00140 0.00063 0.00309 0.00373 3.08518 D6 -0.07781 0.00157 0.00066 0.00306 0.00371 -0.07409 D7 0.05976 -0.00122 -0.00073 -0.00257 -0.00331 0.05645 D8 -3.09950 -0.00105 -0.00071 -0.00261 -0.00332 -3.10282 D9 -3.10838 -0.00131 -0.00087 -0.00181 -0.00269 -3.11107 D10 0.05410 -0.00151 -0.00089 -0.00239 -0.00328 0.05083 D11 -0.08563 0.00127 0.00050 0.00371 0.00421 -0.08142 D12 3.07686 0.00108 0.00048 0.00314 0.00362 3.08048 D13 -0.00801 0.00052 0.00051 0.00047 0.00097 -0.00704 D14 -3.10986 0.00036 0.00040 0.00036 0.00076 -3.10910 D15 -3.13164 0.00035 0.00048 0.00050 0.00097 -3.13067 D16 0.04970 0.00019 0.00037 0.00039 0.00076 0.05046 D17 -0.02071 0.00019 -0.00000 0.00062 0.00061 -0.02010 D18 -3.11983 -0.00006 -0.00005 0.00038 0.00032 -3.11950 D19 3.08785 0.00032 0.00008 0.00070 0.00078 3.08864 D20 -0.01126 0.00007 0.00003 0.00046 0.00050 -0.01076 D21 -3.02957 0.00006 0.00026 0.00348 0.00374 -3.02583 D22 0.14777 -0.00009 0.00017 0.00337 0.00354 0.15131 D23 -0.00245 -0.00018 -0.00027 0.00040 0.00013 -0.00232 D24 -3.12178 -0.00039 -0.00026 -0.00101 -0.00128 -3.12306 D25 3.08834 0.00011 -0.00021 0.00067 0.00046 3.08881 D26 -0.03099 -0.00010 -0.00021 -0.00074 -0.00094 -0.03193 D27 -0.12985 -0.00003 -0.00023 -0.00406 -0.00429 -0.13414 D28 3.05746 -0.00029 -0.00028 -0.00431 -0.00459 3.05287 D29 0.05476 -0.00055 0.00001 -0.00255 -0.00253 0.05222 D30 -3.10771 -0.00036 0.00003 -0.00197 -0.00194 -3.10965 D31 -3.10922 -0.00034 0.00001 -0.00113 -0.00112 -3.11034 D32 0.01150 -0.00015 0.00002 -0.00056 -0.00053 0.01097 D33 0.21887 -0.00003 0.00034 0.00610 0.00643 0.22530 D34 -1.85367 0.00000 0.00040 0.00620 0.00661 -1.84706 D35 2.29183 0.00000 0.00037 0.00589 0.00626 2.29810 D36 -0.22530 0.00007 -0.00031 -0.00583 -0.00615 -0.23145 D37 1.84318 0.00002 -0.00033 -0.00612 -0.00645 1.83673 D38 -2.29569 0.00002 -0.00039 -0.00567 -0.00607 -2.30175 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.012695 0.001800 NO RMS Displacement 0.003551 0.001200 NO Predicted change in Energy=-4.520502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.145124 -0.570971 0.159313 2 6 0 0.000223 0.028909 1.199202 3 6 0 1.210115 -0.042678 2.051878 4 6 0 2.487829 0.038471 1.463129 5 6 0 3.561445 0.034267 2.315602 6 6 0 3.407393 -0.037590 3.696553 7 6 0 2.167233 -0.085462 4.293029 8 6 0 1.059797 -0.055336 3.438425 9 1 0 0.062759 -0.060724 3.863844 10 1 0 2.059463 -0.124131 5.368640 11 8 0 4.632765 0.003848 4.300910 12 6 0 5.595261 -0.078618 3.237836 13 8 0 4.895359 0.137495 2.008184 14 1 0 6.042703 -1.077867 3.234221 15 1 0 6.346190 0.698986 3.370838 16 1 0 2.602226 0.084204 0.388318 17 1 0 -0.837280 0.620177 1.625363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209277 0.000000 3 C 2.386958 1.481897 0.000000 4 C 3.000633 2.501586 1.409171 0.000000 5 C 4.330652 3.732114 2.367324 1.370905 0.000000 6 C 5.041521 4.224925 2.744633 2.416520 1.391374 7 C 4.761336 3.778991 2.437347 2.850697 2.422473 8 C 3.531329 2.478692 1.394729 2.439235 2.743538 9 H 3.745279 2.666883 2.144755 3.413830 3.827124 10 H 5.674236 4.652752 3.424754 3.932297 3.406183 11 O 6.349131 5.575093 4.095710 3.557380 2.256125 12 C 6.532361 5.955841 4.542829 3.580423 2.235994 13 O 5.415415 4.962720 3.689904 2.470443 1.372766 14 H 6.928291 6.471307 5.081679 4.125543 2.870078 15 H 7.352812 6.740645 5.354343 4.354605 3.051259 16 H 2.833660 2.725987 2.172901 1.081848 2.153373 17 H 2.011770 1.110236 2.193882 3.379505 4.490936 6 7 8 9 10 6 C 0.000000 7 C 1.376979 0.000000 8 C 2.361811 1.399167 0.000000 9 H 3.348895 2.147934 1.084018 0.000000 10 H 2.149484 1.081689 2.174809 2.501051 0.000000 11 O 1.366931 2.467161 3.676068 4.591312 2.788962 12 C 2.235816 3.586761 4.539957 5.567835 4.128471 13 O 2.257274 3.565514 4.098085 5.180423 4.404931 14 H 2.870677 4.138262 5.090837 6.098421 4.618611 15 H 3.047157 4.350802 5.340367 6.348364 4.800497 16 H 3.406985 3.932527 3.420775 4.306875 5.014140 17 H 4.768620 4.079395 2.709689 2.506890 4.791371 11 12 13 14 15 11 O 0.000000 12 C 1.436428 0.000000 13 O 2.311581 1.431297 0.000000 14 H 2.072645 1.094858 2.072841 0.000000 15 H 2.069802 1.089152 2.068093 1.807754 0.000000 16 H 4.408845 4.135762 2.808071 4.613725 4.826039 17 H 6.120441 6.668281 5.765647 7.266770 7.392911 16 17 16 H 0.000000 17 H 3.694286 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9391849 0.7359237 0.5968290 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.0248230294 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.05D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000531 -0.005205 0.001320 Rot= 1.000000 0.000252 -0.000056 -0.000373 Ang= 0.05 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(RB3LYP) = -534.260780844 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003449013 0.006675878 -0.004295240 2 6 -0.004997517 -0.013055075 0.005926599 3 6 0.001486421 0.013386059 -0.000829049 4 6 0.000073994 -0.007015743 -0.000784937 5 6 0.000023401 0.000009750 0.000023627 6 6 -0.000010667 0.000012330 -0.000000908 7 6 0.000016234 -0.000003414 -0.000005624 8 6 -0.000036547 -0.000000175 -0.000036659 9 1 0.000001430 -0.000008442 -0.000001308 10 1 -0.000003099 0.000005304 -0.000002381 11 8 0.000019510 -0.000006118 0.000001077 12 6 -0.000011664 0.000014402 0.000004383 13 8 -0.000000841 -0.000021376 -0.000006657 14 1 -0.000000926 -0.000000060 -0.000006051 15 1 0.000003044 0.000001088 0.000004456 16 1 0.000005201 0.000008107 0.000005261 17 1 -0.000016986 -0.000002513 0.000003410 ------------------------------------------------------------------- Cartesian Forces: Max 0.013386059 RMS 0.003246050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009347320 RMS 0.001337397 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 6 out of 41 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 1 2 3 DE= -4.55D-06 DEPred=-4.52D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 9.3990D-01 8.2706D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 5.59D-01 ITU= 1 1 0 Eigenvalues --- 0.00116 0.01371 0.01978 0.02079 0.02132 Eigenvalues --- 0.02187 0.02246 0.02279 0.02293 0.02810 Eigenvalues --- 0.04462 0.07982 0.09159 0.09810 0.11945 Eigenvalues --- 0.13672 0.15709 0.15975 0.16722 0.19048 Eigenvalues --- 0.21988 0.22410 0.22749 0.24082 0.24620 Eigenvalues --- 0.24911 0.28107 0.30121 0.32620 0.34286 Eigenvalues --- 0.34594 0.35175 0.35622 0.35796 0.35827 Eigenvalues --- 0.39207 0.41203 0.42140 0.45556 0.46154 Eigenvalues --- 0.47968 0.49410 0.51018 0.981001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.35014402D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87355 0.12645 Iteration 1 RMS(Cart)= 0.00065922 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28520 -0.00003 0.00006 -0.00009 -0.00003 2.28518 R2 2.80038 0.00003 -0.00007 0.00018 0.00011 2.80049 R3 2.09804 0.00001 0.00002 0.00002 0.00003 2.09808 R4 2.66295 -0.00005 0.00009 -0.00010 -0.00001 2.66294 R5 2.63566 -0.00009 -0.00003 -0.00008 -0.00011 2.63554 R6 2.59063 0.00002 -0.00004 0.00007 0.00004 2.59067 R7 2.04440 -0.00000 -0.00000 -0.00001 -0.00001 2.04438 R8 2.62932 0.00005 0.00002 -0.00003 -0.00001 2.62930 R9 2.59415 -0.00001 -0.00001 -0.00003 -0.00004 2.59411 R10 2.60211 0.00005 -0.00001 0.00000 -0.00001 2.60211 R11 2.58313 0.00002 -0.00004 0.00005 0.00001 2.58313 R12 2.64404 0.00001 0.00001 0.00005 0.00006 2.64410 R13 2.04410 -0.00000 -0.00000 -0.00000 -0.00000 2.04409 R14 2.04850 -0.00000 0.00000 -0.00002 -0.00001 2.04849 R15 2.71446 0.00001 -0.00000 -0.00002 -0.00002 2.71444 R16 2.70476 -0.00001 0.00001 0.00003 0.00004 2.70480 R17 2.06898 -0.00000 -0.00002 -0.00002 -0.00004 2.06894 R18 2.05820 0.00000 0.00002 0.00003 0.00005 2.05825 A1 2.17604 0.00020 0.00000 -0.00005 -0.00005 2.17600 A2 2.09855 0.00021 -0.00016 0.00012 -0.00003 2.09852 A3 2.00507 0.00022 0.00007 -0.00000 0.00007 2.00514 A4 2.09105 -0.00004 0.00007 -0.00024 -0.00017 2.09088 A5 2.07655 0.00000 -0.00008 0.00010 0.00002 2.07657 A6 2.11016 0.00027 -0.00007 0.00020 0.00012 2.11029 A7 2.03768 -0.00012 0.00005 -0.00009 -0.00005 2.03764 A8 2.10993 0.00007 -0.00008 0.00014 0.00006 2.10999 A9 2.13543 0.00005 0.00003 -0.00004 -0.00001 2.13542 A10 2.13013 -0.00001 -0.00003 0.00001 -0.00002 2.13011 A11 2.24145 -0.00000 0.00002 -0.00007 -0.00005 2.24140 A12 1.91106 0.00002 0.00001 0.00007 0.00008 1.91114 A13 2.13110 0.00004 0.00001 -0.00000 0.00000 2.13111 A14 1.91558 -0.00002 0.00002 0.00000 0.00002 1.91560 A15 2.23560 -0.00001 -0.00003 0.00002 -0.00001 2.23559 A16 2.03479 0.00001 0.00000 0.00004 0.00004 2.03483 A17 2.11966 0.00001 0.00001 -0.00000 0.00001 2.11967 A18 2.12854 -0.00001 -0.00002 -0.00003 -0.00005 2.12849 A19 2.12011 -0.00012 0.00002 -0.00011 -0.00010 2.12002 A20 2.08210 0.00006 -0.00002 0.00009 0.00007 2.08217 A21 2.08079 0.00005 0.00000 0.00003 0.00003 2.08082 A22 1.84598 0.00000 0.00008 0.00007 0.00015 1.84613 A23 1.87495 0.00002 0.00004 0.00009 0.00012 1.87508 A24 1.90570 -0.00003 0.00002 0.00000 0.00002 1.90572 A25 1.90776 0.00002 -0.00001 0.00001 -0.00001 1.90775 A26 1.91220 -0.00003 -0.00001 -0.00010 -0.00011 1.91209 A27 1.91161 0.00001 0.00001 0.00003 0.00003 1.91165 A28 1.95007 0.00000 -0.00004 -0.00002 -0.00006 1.95001 A29 1.84566 -0.00000 0.00007 0.00007 0.00014 1.84579 D1 0.78540 -0.00935 0.00000 0.00000 0.00000 0.78540 D2 -2.46689 -0.00690 -0.00087 0.00060 -0.00026 -2.46715 D3 -2.44649 -0.00124 -0.00100 0.00089 -0.00011 -2.44660 D4 0.58441 0.00121 -0.00187 0.00150 -0.00037 0.58404 D5 3.08518 0.00133 -0.00047 0.00008 -0.00039 3.08479 D6 -0.07409 0.00150 -0.00047 0.00029 -0.00018 -0.07427 D7 0.05645 -0.00115 0.00042 -0.00053 -0.00011 0.05634 D8 -3.10282 -0.00097 0.00042 -0.00032 0.00010 -3.10273 D9 -3.11107 -0.00128 0.00034 0.00011 0.00045 -3.11062 D10 0.05083 -0.00145 0.00041 -0.00001 0.00041 0.05124 D11 -0.08142 0.00118 -0.00053 0.00070 0.00017 -0.08125 D12 3.08048 0.00101 -0.00046 0.00058 0.00012 3.08060 D13 -0.00704 0.00050 -0.00012 0.00009 -0.00004 -0.00708 D14 -3.10910 0.00036 -0.00010 -0.00029 -0.00038 -3.10948 D15 -3.13067 0.00033 -0.00012 -0.00013 -0.00025 -3.13092 D16 0.05046 0.00018 -0.00010 -0.00050 -0.00060 0.04986 D17 -0.02010 0.00017 -0.00008 0.00023 0.00016 -0.01995 D18 -3.11950 -0.00006 -0.00004 -0.00010 -0.00015 -3.11965 D19 3.08864 0.00029 -0.00010 0.00054 0.00044 3.08908 D20 -0.01076 0.00006 -0.00006 0.00020 0.00014 -0.01062 D21 -3.02583 0.00005 -0.00047 -0.00047 -0.00095 -3.02678 D22 0.15131 -0.00008 -0.00045 -0.00081 -0.00126 0.15005 D23 -0.00232 -0.00019 -0.00002 -0.00009 -0.00011 -0.00243 D24 -3.12306 -0.00036 0.00016 -0.00016 0.00001 -3.12305 D25 3.08881 0.00008 -0.00006 0.00032 0.00026 3.08906 D26 -0.03193 -0.00009 0.00012 0.00025 0.00037 -0.03156 D27 -0.13414 -0.00001 0.00054 0.00049 0.00103 -0.13310 D28 3.05287 -0.00026 0.00058 0.00013 0.00071 3.05358 D29 0.05222 -0.00048 0.00032 -0.00038 -0.00006 0.05217 D30 -3.10965 -0.00031 0.00025 -0.00026 -0.00001 -3.10967 D31 -3.11034 -0.00031 0.00014 -0.00031 -0.00017 -3.11051 D32 0.01097 -0.00014 0.00007 -0.00019 -0.00012 0.01084 D33 0.22530 -0.00004 -0.00081 -0.00098 -0.00179 0.22351 D34 -1.84706 0.00000 -0.00084 -0.00091 -0.00175 -1.84881 D35 2.29810 0.00001 -0.00079 -0.00090 -0.00169 2.29641 D36 -0.23145 0.00007 0.00078 0.00110 0.00188 -0.22957 D37 1.83673 0.00003 0.00082 0.00110 0.00191 1.83864 D38 -2.30175 0.00002 0.00077 0.00103 0.00180 -2.29996 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002822 0.001800 NO RMS Displacement 0.000659 0.001200 YES Predicted change in Energy=-4.005600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.145228 -0.570211 0.159169 2 6 0 0.000220 0.029401 1.199183 3 6 0 1.210068 -0.042838 2.051967 4 6 0 2.487751 0.037975 1.463116 5 6 0 3.561405 0.033666 2.315573 6 6 0 3.407349 -0.037932 3.696530 7 6 0 2.167191 -0.085607 4.293018 8 6 0 1.059691 -0.055424 3.438449 9 1 0 0.062669 -0.060672 3.863890 10 1 0 2.059416 -0.124071 5.368634 11 8 0 4.632738 0.003135 4.300887 12 6 0 5.595364 -0.078409 3.237874 13 8 0 4.895318 0.136174 2.008009 14 1 0 6.044197 -1.077013 3.234638 15 1 0 6.345260 0.700271 3.370631 16 1 0 2.602135 0.083737 0.388313 17 1 0 -0.837187 0.620798 1.625403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209263 0.000000 3 C 2.386971 1.481955 0.000000 4 C 3.000457 2.501508 1.409166 0.000000 5 C 4.330574 3.732075 2.367304 1.370925 0.000000 6 C 5.041531 4.224902 2.744568 2.416518 1.391367 7 C 4.761389 3.778995 2.437257 2.850680 2.422467 8 C 3.531361 2.478706 1.394670 2.439265 2.743603 9 H 3.745371 2.666960 2.144740 3.413864 3.827185 10 H 5.674330 4.652759 3.424657 3.932277 3.406176 11 O 6.349134 5.575077 4.095659 3.557404 2.256138 12 C 6.532586 5.955965 4.542958 3.580583 2.236111 13 O 5.415190 4.962619 3.689857 2.470411 1.372744 14 H 6.929959 6.472780 5.083014 4.126717 2.870983 15 H 7.352145 6.739792 5.353624 4.354036 3.050797 16 H 2.833400 2.725881 2.172928 1.081841 2.153378 17 H 2.011753 1.110254 2.193996 3.379531 4.490954 6 7 8 9 10 6 C 0.000000 7 C 1.376975 0.000000 8 C 2.361865 1.399198 0.000000 9 H 3.348942 2.147973 1.084012 0.000000 10 H 2.149483 1.081687 2.174805 2.501055 0.000000 11 O 1.366935 2.467155 3.676124 4.591358 2.788951 12 C 2.235937 3.586886 4.540164 5.568027 4.128578 13 O 2.257314 3.565547 4.098158 5.180496 4.404982 14 H 2.871584 4.139350 5.092197 6.099802 4.619579 15 H 3.046716 4.350248 5.339748 6.347700 4.800002 16 H 3.406974 3.932502 3.420793 4.306899 5.014113 17 H 4.768603 4.079395 2.709715 2.506983 4.791338 11 12 13 14 15 11 O 0.000000 12 C 1.436418 0.000000 13 O 2.311696 1.431321 0.000000 14 H 2.072636 1.094838 2.072767 0.000000 15 H 2.069809 1.089180 2.068158 1.807726 0.000000 16 H 4.408864 4.135905 2.807998 4.614834 4.825486 17 H 6.120441 6.668333 5.765662 7.268125 7.391866 16 17 16 H 0.000000 17 H 3.694288 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9391865 0.7359262 0.5968128 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.0221378521 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.05D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000055 0.000518 -0.000037 Rot= 1.000000 -0.000010 -0.000001 0.000076 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(RB3LYP) = -534.260780883 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003447816 0.006671036 -0.004313776 2 6 -0.004996558 -0.013073038 0.005957503 3 6 0.001440324 0.013405142 -0.000901736 4 6 0.000098745 -0.006999596 -0.000750233 5 6 0.000010332 -0.000004254 0.000005241 6 6 -0.000005207 -0.000000204 -0.000004238 7 6 -0.000002565 0.000001421 -0.000001502 8 6 0.000006178 0.000000383 0.000000082 9 1 -0.000000594 -0.000002151 -0.000000939 10 1 0.000000915 -0.000000927 -0.000000084 11 8 0.000005170 0.000005465 -0.000002353 12 6 0.000004592 -0.000005652 -0.000002430 13 8 -0.000010663 0.000002979 0.000006866 14 1 0.000003293 -0.000000347 0.000000668 15 1 -0.000000665 0.000000303 0.000002257 16 1 0.000000872 0.000000093 0.000001678 17 1 -0.000001984 -0.000000652 0.000002998 ------------------------------------------------------------------- Cartesian Forces: Max 0.013405142 RMS 0.003249475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009353120 RMS 0.001338206 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 6 out of 41 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 1 2 3 4 DE= -3.91D-08 DEPred=-4.01D-08 R= 9.75D-01 Trust test= 9.75D-01 RLast= 5.07D-03 DXMaxT set to 5.59D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00133 0.01337 0.01939 0.02079 0.02145 Eigenvalues --- 0.02192 0.02249 0.02274 0.02304 0.02750 Eigenvalues --- 0.04456 0.08122 0.09188 0.09807 0.11903 Eigenvalues --- 0.13667 0.15676 0.15971 0.16801 0.19051 Eigenvalues --- 0.20603 0.22426 0.22648 0.24361 0.24549 Eigenvalues --- 0.24906 0.28120 0.30476 0.32588 0.34297 Eigenvalues --- 0.34517 0.35040 0.35586 0.35790 0.35812 Eigenvalues --- 0.39210 0.41428 0.42130 0.45375 0.45872 Eigenvalues --- 0.47886 0.49121 0.51018 0.972371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.54885266D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82173 0.17289 0.00538 Iteration 1 RMS(Cart)= 0.00011824 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28518 -0.00001 0.00001 -0.00002 -0.00001 2.28516 R2 2.80049 0.00001 -0.00002 0.00005 0.00002 2.80051 R3 2.09808 0.00000 -0.00001 0.00001 0.00001 2.09808 R4 2.66294 -0.00004 0.00001 0.00000 0.00001 2.66295 R5 2.63554 -0.00005 0.00002 -0.00003 -0.00001 2.63554 R6 2.59067 0.00001 -0.00001 0.00002 0.00001 2.59069 R7 2.04438 -0.00000 0.00000 -0.00001 -0.00000 2.04438 R8 2.62930 0.00005 0.00000 -0.00001 -0.00001 2.62929 R9 2.59411 -0.00001 0.00001 -0.00001 -0.00001 2.59410 R10 2.60211 0.00005 0.00000 0.00000 0.00000 2.60211 R11 2.58313 0.00001 -0.00000 0.00002 0.00002 2.58315 R12 2.64410 -0.00001 -0.00001 0.00001 0.00000 2.64410 R13 2.04409 -0.00000 0.00000 -0.00000 -0.00000 2.04409 R14 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R15 2.71444 0.00001 0.00000 -0.00001 -0.00000 2.71443 R16 2.70480 -0.00001 -0.00001 0.00000 -0.00000 2.70480 R17 2.06894 0.00000 0.00001 0.00001 0.00001 2.06896 R18 2.05825 -0.00000 -0.00001 0.00000 -0.00001 2.05824 A1 2.17600 0.00021 0.00001 -0.00001 0.00000 2.17600 A2 2.09852 0.00021 -0.00000 0.00000 0.00000 2.09852 A3 2.00514 0.00021 -0.00001 0.00000 -0.00001 2.00513 A4 2.09088 -0.00001 0.00003 -0.00009 -0.00005 2.09083 A5 2.07657 0.00001 -0.00001 0.00005 0.00005 2.07661 A6 2.11029 0.00024 -0.00003 0.00003 0.00000 2.11029 A7 2.03764 -0.00011 0.00001 -0.00002 -0.00001 2.03763 A8 2.10999 0.00006 -0.00001 0.00002 0.00001 2.11000 A9 2.13542 0.00005 0.00000 -0.00001 -0.00000 2.13541 A10 2.13011 -0.00000 0.00000 -0.00000 0.00000 2.13012 A11 2.24140 -0.00000 0.00001 -0.00000 0.00001 2.24140 A12 1.91114 0.00001 -0.00001 0.00000 -0.00001 1.91113 A13 2.13111 0.00004 -0.00000 -0.00000 -0.00000 2.13111 A14 1.91560 -0.00002 -0.00000 -0.00001 -0.00002 1.91559 A15 2.23559 -0.00001 0.00000 0.00002 0.00002 2.23560 A16 2.03483 -0.00000 -0.00001 0.00001 0.00001 2.03484 A17 2.11967 0.00001 -0.00000 -0.00001 -0.00001 2.11966 A18 2.12849 -0.00000 0.00001 -0.00001 0.00000 2.12849 A19 2.12002 -0.00010 0.00002 -0.00002 -0.00000 2.12001 A20 2.08217 0.00006 -0.00001 0.00001 -0.00000 2.08217 A21 2.08082 0.00005 -0.00000 0.00001 0.00001 2.08083 A22 1.84613 0.00001 -0.00002 0.00001 -0.00002 1.84611 A23 1.87508 0.00001 -0.00002 -0.00002 -0.00004 1.87504 A24 1.90572 -0.00003 -0.00000 0.00003 0.00002 1.90575 A25 1.90775 0.00002 0.00000 -0.00002 -0.00002 1.90773 A26 1.91209 -0.00001 0.00002 0.00001 0.00003 1.91212 A27 1.91165 0.00001 -0.00001 0.00001 0.00001 1.91165 A28 1.95001 -0.00000 0.00001 -0.00001 0.00000 1.95001 A29 1.84579 0.00001 -0.00002 0.00001 -0.00001 1.84579 D1 0.78540 -0.00935 -0.00000 0.00000 0.00000 0.78540 D2 -2.46715 -0.00690 0.00001 -0.00004 -0.00003 -2.46718 D3 -2.44660 -0.00123 -0.00002 -0.00002 -0.00005 -2.44665 D4 0.58404 0.00121 -0.00001 -0.00006 -0.00007 0.58396 D5 3.08479 0.00134 0.00005 -0.00003 0.00001 3.08481 D6 -0.07427 0.00150 0.00001 -0.00002 -0.00001 -0.07429 D7 0.05634 -0.00115 0.00004 0.00000 0.00004 0.05638 D8 -3.10273 -0.00098 0.00000 0.00001 0.00001 -3.10271 D9 -3.11062 -0.00129 -0.00007 0.00012 0.00005 -3.11056 D10 0.05124 -0.00146 -0.00006 0.00012 0.00006 0.05130 D11 -0.08125 0.00117 -0.00005 0.00007 0.00002 -0.08123 D12 3.08060 0.00100 -0.00004 0.00007 0.00003 3.08063 D13 -0.00708 0.00050 0.00000 -0.00007 -0.00007 -0.00715 D14 -3.10948 0.00036 0.00006 -0.00005 0.00001 -3.10947 D15 -3.13092 0.00033 0.00004 -0.00008 -0.00005 -3.13096 D16 0.04986 0.00019 0.00010 -0.00006 0.00004 0.04990 D17 -0.01995 0.00017 -0.00003 0.00008 0.00005 -0.01990 D18 -3.11965 -0.00006 0.00002 0.00004 0.00007 -3.11958 D19 3.08908 0.00028 -0.00008 0.00006 -0.00002 3.08906 D20 -0.01062 0.00006 -0.00003 0.00003 -0.00000 -0.01062 D21 -3.02678 0.00005 0.00015 -0.00001 0.00014 -3.02664 D22 0.15005 -0.00008 0.00020 0.00001 0.00021 0.15026 D23 -0.00243 -0.00019 0.00002 -0.00000 0.00002 -0.00241 D24 -3.12305 -0.00036 0.00001 -0.00002 -0.00001 -3.12306 D25 3.08906 0.00008 -0.00005 0.00004 -0.00001 3.08905 D26 -0.03156 -0.00009 -0.00006 0.00002 -0.00004 -0.03160 D27 -0.13310 -0.00002 -0.00016 -0.00005 -0.00021 -0.13331 D28 3.05358 -0.00026 -0.00010 -0.00008 -0.00018 3.05340 D29 0.05217 -0.00048 0.00002 -0.00007 -0.00005 0.05212 D30 -3.10967 -0.00031 0.00001 -0.00007 -0.00006 -3.10973 D31 -3.11051 -0.00031 0.00004 -0.00006 -0.00002 -3.11053 D32 0.01084 -0.00014 0.00002 -0.00006 -0.00003 0.01081 D33 0.22351 -0.00003 0.00029 0.00005 0.00033 0.22384 D34 -1.84881 -0.00000 0.00028 0.00003 0.00031 -1.84850 D35 2.29641 0.00000 0.00027 0.00004 0.00030 2.29671 D36 -0.22957 0.00007 -0.00030 -0.00003 -0.00033 -0.22990 D37 1.83864 0.00003 -0.00031 -0.00001 -0.00031 1.83833 D38 -2.29996 0.00002 -0.00029 -0.00000 -0.00029 -2.30025 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.067204D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2093 -DE/DX = 0.0 ! ! R2 R(2,3) 1.482 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1103 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4092 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3947 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.3709 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0818 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3914 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3727 -DE/DX = 0.0 ! ! R10 R(6,7) 1.377 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3669 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3992 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0817 -DE/DX = 0.0 ! ! R14 R(8,9) 1.084 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4364 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4313 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0892 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.6755 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.2363 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 114.8859 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.7988 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.9785 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9105 -DE/DX = 0.0002 ! ! A7 A(3,4,5) 116.7482 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 120.8936 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 122.3503 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 122.0465 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.4225 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.5 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.1034 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.7559 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.0897 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.5872 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.448 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.9535 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.4679 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.2998 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.2223 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.7752 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4339 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1899 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.306 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.5547 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5292 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7275 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.7562 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 44.9998 -DE/DX = -0.0094 ! ! D2 D(1,2,3,8) -141.3573 -DE/DX = -0.0069 ! ! D3 D(17,2,3,4) -140.1801 -DE/DX = -0.0012 ! ! D4 D(17,2,3,8) 33.4628 -DE/DX = 0.0012 ! ! D5 D(2,3,4,5) 176.7457 -DE/DX = 0.0013 ! ! D6 D(2,3,4,16) -4.2556 -DE/DX = 0.0015 ! ! D7 D(8,3,4,5) 3.2281 -DE/DX = -0.0011 ! ! D8 D(8,3,4,16) -177.7732 -DE/DX = -0.001 ! ! D9 D(2,3,8,7) -178.2251 -DE/DX = -0.0013 ! ! D10 D(2,3,8,9) 2.9356 -DE/DX = -0.0015 ! ! D11 D(4,3,8,7) -4.6552 -DE/DX = 0.0012 ! ! D12 D(4,3,8,9) 176.5054 -DE/DX = 0.001 ! ! D13 D(3,4,5,6) -0.4054 -DE/DX = 0.0005 ! ! D14 D(3,4,5,13) -178.1601 -DE/DX = 0.0004 ! ! D15 D(16,4,5,6) -179.3883 -DE/DX = 0.0003 ! ! D16 D(16,4,5,13) 2.857 -DE/DX = 0.0002 ! ! D17 D(4,5,6,7) -1.1429 -DE/DX = 0.0002 ! ! D18 D(4,5,6,11) -178.7426 -DE/DX = -0.0001 ! ! D19 D(13,5,6,7) 176.9912 -DE/DX = 0.0003 ! ! D20 D(13,5,6,11) -0.6086 -DE/DX = 0.0001 ! ! D21 D(4,5,13,12) -173.4216 -DE/DX = 0.0001 ! ! D22 D(6,5,13,12) 8.5973 -DE/DX = -0.0001 ! ! D23 D(5,6,7,8) -0.1391 -DE/DX = -0.0002 ! ! D24 D(5,6,7,10) -178.9378 -DE/DX = -0.0004 ! ! D25 D(11,6,7,8) 176.9903 -DE/DX = 0.0001 ! ! D26 D(11,6,7,10) -1.8084 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -7.6263 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.9572 -DE/DX = -0.0003 ! ! D29 D(6,7,8,3) 2.989 -DE/DX = -0.0005 ! ! D30 D(6,7,8,9) -178.1708 -DE/DX = -0.0003 ! ! D31 D(10,7,8,3) -178.2189 -DE/DX = -0.0003 ! ! D32 D(10,7,8,9) 0.6214 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 12.8061 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -105.9289 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 131.5745 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -13.1533 -DE/DX = 0.0001 ! ! D37 D(14,12,13,5) 105.3465 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -131.778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01304756 RMS(Int)= 0.01112505 Iteration 2 RMS(Cart)= 0.00043491 RMS(Int)= 0.01111678 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.01111678 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01111678 Iteration 1 RMS(Cart)= 0.00562862 RMS(Int)= 0.00474125 Iteration 2 RMS(Cart)= 0.00241799 RMS(Int)= 0.00528923 Iteration 3 RMS(Cart)= 0.00103581 RMS(Int)= 0.00580336 Iteration 4 RMS(Cart)= 0.00044324 RMS(Int)= 0.00606048 Iteration 5 RMS(Cart)= 0.00018958 RMS(Int)= 0.00617620 Iteration 6 RMS(Cart)= 0.00008108 RMS(Int)= 0.00622667 Iteration 7 RMS(Cart)= 0.00003467 RMS(Int)= 0.00624842 Iteration 8 RMS(Cart)= 0.00001482 RMS(Int)= 0.00625776 Iteration 9 RMS(Cart)= 0.00000634 RMS(Int)= 0.00626175 Iteration 10 RMS(Cart)= 0.00000271 RMS(Int)= 0.00626346 Iteration 11 RMS(Cart)= 0.00000116 RMS(Int)= 0.00626419 Iteration 12 RMS(Cart)= 0.00000050 RMS(Int)= 0.00626451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.197166 -0.629631 0.208683 2 6 0 0.007189 0.053184 1.186105 3 6 0 1.213511 -0.051173 2.040623 4 6 0 2.494239 0.044886 1.459405 5 6 0 3.565331 0.036451 2.314972 6 6 0 3.407456 -0.043407 3.694477 7 6 0 2.165559 -0.092401 4.285983 8 6 0 1.061142 -0.058774 3.427471 9 1 0 0.063029 -0.059990 3.850383 10 1 0 2.053913 -0.131750 5.361173 11 8 0 4.630734 -0.003542 4.303072 12 6 0 5.596815 -0.077048 3.242739 13 8 0 4.899949 0.144607 2.012211 14 1 0 6.047693 -1.074708 3.234362 15 1 0 6.344704 0.702253 3.382956 16 1 0 2.612753 0.102283 0.385606 17 1 0 -0.818493 0.651739 1.625064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209690 0.000000 3 C 2.383406 1.481994 0.000000 4 C 3.043507 2.502035 1.409718 0.000000 5 C 4.363084 3.732961 2.369389 1.370877 0.000000 6 C 5.048536 4.226473 2.747488 2.416052 1.390804 7 C 4.742937 3.780079 2.439208 2.848933 2.420919 8 C 3.502829 2.479329 1.395214 2.436759 2.741840 9 H 3.695154 2.667265 2.144508 3.411532 3.825298 10 H 5.644766 4.653437 3.426196 3.930506 3.404705 11 O 6.361181 5.576368 4.098580 3.557162 2.255931 12 C 6.563616 5.957401 4.545229 3.580661 2.236194 13 O 5.461935 4.962853 3.691742 2.470421 1.372795 14 H 6.953495 6.477283 5.083498 4.126863 2.870901 15 H 7.392292 6.738809 5.357112 4.354108 3.051031 16 H 2.909062 2.726201 2.172673 1.081844 2.152718 17 H 2.008504 1.110271 2.189935 3.371929 4.480231 6 7 8 9 10 6 C 0.000000 7 C 1.376440 0.000000 8 C 2.361508 1.399254 0.000000 9 H 3.348100 2.147424 1.084013 0.000000 10 H 2.148897 1.081687 2.174884 2.500251 0.000000 11 O 1.366890 2.466836 3.675829 4.590430 2.788552 12 C 2.235731 3.586379 4.539471 5.567074 4.128306 13 O 2.256746 3.564141 4.096433 5.178467 4.403617 14 H 2.871609 4.140265 5.092652 6.101257 4.621988 15 H 3.046388 4.348814 5.338274 6.344993 4.797894 16 H 3.406084 3.930754 3.418535 4.304892 5.012319 17 H 4.756505 4.066792 2.699357 2.497135 4.777351 11 12 13 14 15 11 O 0.000000 12 C 1.436322 0.000000 13 O 2.311379 1.431417 0.000000 14 H 2.072995 1.094845 2.073089 0.000000 15 H 2.069408 1.089177 2.068146 1.807729 0.000000 16 H 4.407947 4.135215 2.806938 4.615142 4.824058 17 H 6.106980 6.656139 5.753924 7.260507 7.375915 16 17 16 H 0.000000 17 H 3.689391 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9666629 0.7311148 0.5960819 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8609935277 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.05D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.017954 -0.035134 0.016466 Rot= 0.999997 0.002143 -0.001259 -0.000590 Ang= 0.29 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(RB3LYP) = -534.257430054 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005413125 0.010436933 -0.008054556 2 6 -0.012006294 -0.025312922 0.014224806 3 6 0.006252991 0.019780808 -0.001404971 4 6 -0.000667852 -0.008134656 -0.001240093 5 6 0.000420025 -0.000111502 0.000340610 6 6 0.000049803 0.000061834 -0.000320178 7 6 -0.000206999 -0.000154427 -0.000211994 8 6 -0.001121349 -0.000844578 -0.000523298 9 1 -0.000025075 0.000003272 0.000121839 10 1 -0.000116969 -0.000032906 -0.000020418 11 8 0.000393623 -0.000050909 0.000180387 12 6 -0.000139456 0.000164579 0.000073616 13 8 0.000138309 -0.000012050 -0.000195582 14 1 -0.000033803 -0.000031568 -0.000012418 15 1 0.000041760 -0.000018657 -0.000040332 16 1 0.000328797 -0.000038730 -0.000050925 17 1 0.001279364 0.004295481 -0.002866493 ------------------------------------------------------------------- Cartesian Forces: Max 0.025312922 RMS 0.005811384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015107038 RMS 0.002340253 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 7 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00133 0.01346 0.01939 0.02080 0.02146 Eigenvalues --- 0.02192 0.02249 0.02274 0.02306 0.02757 Eigenvalues --- 0.04486 0.08125 0.09187 0.09808 0.11900 Eigenvalues --- 0.13666 0.15675 0.15970 0.16791 0.19048 Eigenvalues --- 0.20565 0.22455 0.22656 0.24299 0.24525 Eigenvalues --- 0.24897 0.28117 0.30467 0.32588 0.34296 Eigenvalues --- 0.34516 0.35039 0.35586 0.35790 0.35812 Eigenvalues --- 0.39207 0.41426 0.42118 0.45372 0.45867 Eigenvalues --- 0.47882 0.49119 0.51018 0.972361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40236048D-03 EMin= 1.33232008D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02567597 RMS(Int)= 0.00170692 Iteration 2 RMS(Cart)= 0.00159314 RMS(Int)= 0.00044420 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00044420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044420 Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000746 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28598 -0.00030 0.00000 -0.00259 -0.00259 2.28340 R2 2.80056 0.00168 0.00000 0.00770 0.00770 2.80826 R3 2.09811 0.00023 0.00000 0.00016 0.00016 2.09827 R4 2.66398 -0.00014 0.00000 -0.00272 -0.00271 2.66127 R5 2.63657 -0.00067 0.00000 -0.00157 -0.00156 2.63501 R6 2.59058 0.00034 0.00000 0.00220 0.00220 2.59278 R7 2.04439 0.00008 0.00000 0.00015 0.00015 2.04454 R8 2.62824 -0.00004 0.00000 -0.00126 -0.00128 2.62696 R9 2.59421 0.00007 0.00000 -0.00007 -0.00007 2.59414 R10 2.60110 0.00058 0.00000 0.00073 0.00072 2.60182 R11 2.58305 0.00037 0.00000 0.00232 0.00232 2.58536 R12 2.64421 -0.00003 0.00000 0.00050 0.00050 2.64471 R13 2.04409 -0.00001 0.00000 0.00007 0.00007 2.04416 R14 2.04849 0.00007 0.00000 -0.00007 -0.00007 2.04842 R15 2.71426 0.00003 0.00000 -0.00084 -0.00084 2.71342 R16 2.70499 0.00001 0.00000 0.00089 0.00089 2.70588 R17 2.06896 0.00002 0.00000 0.00014 0.00014 2.06910 R18 2.05825 0.00001 0.00000 -0.00002 -0.00002 2.05822 A1 2.16959 0.00272 0.00000 0.00716 0.00481 2.17440 A2 2.09223 -0.00045 0.00000 0.00707 0.00470 2.09693 A3 1.99911 0.00144 0.00000 0.01080 0.00844 2.00756 A4 2.09091 0.00076 0.00000 0.00127 0.00116 2.09207 A5 2.07674 -0.00128 0.00000 -0.00193 -0.00205 2.07469 A6 2.10529 0.00096 0.00000 0.00420 0.00412 2.10941 A7 2.03991 -0.00030 0.00000 -0.00138 -0.00138 2.03853 A8 2.10874 0.00049 0.00000 0.00458 0.00458 2.11331 A9 2.13435 -0.00018 0.00000 -0.00317 -0.00317 2.13118 A10 2.13022 -0.00020 0.00000 -0.00012 -0.00013 2.13008 A11 2.24141 0.00003 0.00000 -0.00097 -0.00096 2.24045 A12 1.91095 0.00018 0.00000 0.00118 0.00118 1.91213 A13 2.13023 0.00000 0.00000 -0.00021 -0.00023 2.13000 A14 1.91597 -0.00011 0.00000 -0.00034 -0.00034 1.91563 A15 2.23592 0.00012 0.00000 0.00067 0.00068 2.23661 A16 2.03490 0.00022 0.00000 0.00125 0.00124 2.03614 A17 2.11949 0.00002 0.00000 0.00024 0.00024 2.11973 A18 2.12854 -0.00024 0.00000 -0.00144 -0.00144 2.12710 A19 2.12211 -0.00057 0.00000 -0.00267 -0.00265 2.11945 A20 2.08100 0.00040 0.00000 0.00291 0.00290 2.08390 A21 2.07985 0.00017 0.00000 -0.00021 -0.00022 2.07963 A22 1.84602 -0.00008 0.00000 -0.00113 -0.00114 1.84488 A23 1.87470 0.00016 0.00000 0.00092 0.00092 1.87562 A24 1.90633 -0.00011 0.00000 -0.00009 -0.00009 1.90624 A25 1.90731 0.00007 0.00000 0.00098 0.00098 1.90828 A26 1.91242 -0.00010 0.00000 -0.00140 -0.00140 1.91102 A27 1.91151 -0.00002 0.00000 -0.00036 -0.00036 1.91116 A28 1.95001 0.00000 0.00000 -0.00001 -0.00001 1.95000 A29 1.84575 -0.00012 0.00000 -0.00137 -0.00137 1.84438 D1 0.94248 -0.01511 0.00000 0.00000 -0.00000 0.94247 D2 -2.35142 -0.01176 0.00000 0.02648 0.02642 -2.32500 D3 -2.42550 0.00337 0.00000 0.12638 0.12651 -2.29898 D4 0.56379 0.00672 0.00000 0.15286 0.15294 0.71673 D5 3.06239 0.00175 0.00000 0.01136 0.01139 3.07378 D6 -0.09957 0.00193 0.00000 0.01282 0.01284 -0.08673 D7 0.07564 -0.00146 0.00000 -0.01501 -0.01502 0.06061 D8 -3.08632 -0.00127 0.00000 -0.01355 -0.01357 -3.09989 D9 -3.08890 -0.00187 0.00000 -0.01290 -0.01288 -3.10178 D10 0.07580 -0.00202 0.00000 -0.01433 -0.01431 0.06149 D11 -0.10090 0.00149 0.00000 0.01354 0.01354 -0.08736 D12 3.06380 0.00134 0.00000 0.01211 0.01211 3.07591 D13 -0.01566 0.00067 0.00000 0.00802 0.00801 -0.00765 D14 -3.11555 0.00047 0.00000 0.00477 0.00476 -3.11079 D15 -3.13656 0.00047 0.00000 0.00644 0.00644 -3.13012 D16 0.04673 0.00027 0.00000 0.00319 0.00319 0.04993 D17 -0.02269 0.00024 0.00000 0.00132 0.00131 -0.02138 D18 -3.11859 -0.00009 0.00000 -0.00111 -0.00111 -3.11970 D19 3.08425 0.00041 0.00000 0.00398 0.00397 3.08822 D20 -0.01165 0.00008 0.00000 0.00155 0.00155 -0.01010 D21 -3.02748 0.00004 0.00000 0.00330 0.00330 -3.02418 D22 0.15160 -0.00013 0.00000 0.00040 0.00039 0.15200 D23 0.00077 -0.00029 0.00000 -0.00347 -0.00346 -0.00270 D24 -3.11698 -0.00052 0.00000 -0.00529 -0.00528 -3.12226 D25 3.08770 0.00010 0.00000 -0.00060 -0.00060 3.08710 D26 -0.03004 -0.00013 0.00000 -0.00242 -0.00242 -0.03246 D27 -0.13308 0.00001 0.00000 -0.00290 -0.00290 -0.13598 D28 3.05774 -0.00034 0.00000 -0.00549 -0.00548 3.05226 D29 0.06026 -0.00060 0.00000 -0.00410 -0.00408 0.05618 D30 -3.10442 -0.00045 0.00000 -0.00263 -0.00262 -3.10704 D31 -3.10531 -0.00037 0.00000 -0.00224 -0.00223 -3.10754 D32 0.01319 -0.00022 0.00000 -0.00077 -0.00077 0.01243 D33 0.22436 -0.00007 0.00000 0.00323 0.00323 0.22760 D34 -1.84846 0.00001 0.00000 0.00442 0.00442 -1.84404 D35 2.29665 0.00003 0.00000 0.00387 0.00387 2.30052 D36 -0.23105 0.00012 0.00000 -0.00230 -0.00230 -0.23336 D37 1.83785 0.00003 0.00000 -0.00265 -0.00265 1.83520 D38 -2.30063 -0.00004 0.00000 -0.00380 -0.00380 -2.30443 Item Value Threshold Converged? Maximum Force 0.005450 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.153827 0.001800 NO RMS Displacement 0.025765 0.001200 NO Predicted change in Energy=-7.300190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.210727 -0.660256 0.229270 2 6 0 -0.001656 0.034684 1.195390 3 6 0 1.211721 -0.050571 2.049115 4 6 0 2.489115 0.043509 1.463730 5 6 0 3.562840 0.039478 2.317890 6 6 0 3.408032 -0.043636 3.696870 7 6 0 2.167067 -0.102042 4.290361 8 6 0 1.059771 -0.070304 3.435059 9 1 0 0.063037 -0.081370 3.860974 10 1 0 2.057229 -0.148760 5.365477 11 8 0 4.633588 0.000550 4.303334 12 6 0 5.596096 -0.070760 3.240207 13 8 0 4.896131 0.152141 2.011115 14 1 0 6.046709 -1.068584 3.228285 15 1 0 6.344755 0.708096 3.378679 16 1 0 2.608811 0.097664 0.389813 17 1 0 -0.784162 0.733140 1.559718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208322 0.000000 3 C 2.388914 1.486068 0.000000 4 C 3.050955 2.505200 1.408283 0.000000 5 C 4.369413 3.737066 2.368145 1.372039 0.000000 6 C 5.049742 4.229600 2.745711 2.416386 1.390129 7 C 4.738984 3.781653 2.436908 2.848639 2.420507 8 C 3.498470 2.480679 1.394389 2.437646 2.743260 9 H 3.687727 2.668893 2.145521 3.412950 3.826792 10 H 5.637897 4.654276 3.423855 3.930283 3.404421 11 O 6.364123 5.580858 4.097962 3.558646 2.256104 12 C 6.567530 5.960472 4.543331 3.580818 2.235386 13 O 5.469457 4.966641 3.690178 2.470862 1.372760 14 H 6.950995 6.475537 5.079753 4.123940 2.868139 15 H 7.400373 6.745159 5.356431 4.355992 3.051455 16 H 2.924041 2.732666 2.174193 1.081923 2.151985 17 H 2.010093 1.110356 2.199377 3.346512 4.466813 6 7 8 9 10 6 C 0.000000 7 C 1.376822 0.000000 8 C 2.362962 1.399519 0.000000 9 H 3.349231 2.147497 1.083976 0.000000 10 H 2.149412 1.081722 2.174303 2.498975 0.000000 11 O 1.368115 2.468688 3.678463 4.592639 2.790711 12 C 2.235375 3.586370 4.540508 5.567784 4.128734 13 O 2.257108 3.564739 4.098141 5.180281 4.404731 14 H 2.869269 4.136887 5.090075 6.097476 4.618399 15 H 3.048063 4.352077 5.342298 6.349477 4.802547 16 H 3.405194 3.930559 3.420711 4.308361 5.012205 17 H 4.769202 4.106542 2.750003 2.583979 4.830637 11 12 13 14 15 11 O 0.000000 12 C 1.435878 0.000000 13 O 2.312180 1.431888 0.000000 14 H 2.072604 1.094919 2.072559 0.000000 15 H 2.069710 1.089166 2.068291 1.807773 0.000000 16 H 4.407357 4.132431 2.804179 4.608275 4.823197 17 H 6.116873 6.646652 5.727744 7.258865 7.357357 16 17 16 H 0.000000 17 H 3.644828 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9672593 0.7299302 0.5958995 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6987504341 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.06D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.016591 -0.031612 0.019707 Rot= 0.999998 0.000800 -0.001195 -0.001669 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.258163305 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004132569 0.006302123 -0.005245878 2 6 -0.006174423 -0.013035928 0.007214801 3 6 0.001885790 0.014140434 -0.000828107 4 6 0.000033872 -0.007360077 -0.001062734 5 6 -0.000007964 -0.000023309 -0.000024390 6 6 -0.000097497 0.000017619 0.000055738 7 6 0.000043596 0.000072841 0.000015637 8 6 -0.000036240 -0.000254295 -0.000028983 9 1 0.000006222 -0.000045813 0.000005353 10 1 0.000002770 0.000005001 0.000002390 11 8 0.000046595 0.000041809 -0.000069289 12 6 0.000101196 -0.000078047 -0.000001724 13 8 -0.000102579 0.000015794 0.000071872 14 1 0.000026556 -0.000006559 0.000010666 15 1 -0.000007504 -0.000001606 0.000011791 16 1 0.000016232 0.000004446 -0.000004024 17 1 0.000130807 0.000205566 -0.000123121 ------------------------------------------------------------------- Cartesian Forces: Max 0.014140434 RMS 0.003441753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009951457 RMS 0.001425353 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 7 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.33D-04 DEPred=-7.30D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 9.3990D-01 6.1588D-01 Trust test= 1.00D+00 RLast= 2.05D-01 DXMaxT set to 6.16D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.01331 0.01936 0.02080 0.02145 Eigenvalues --- 0.02192 0.02249 0.02274 0.02308 0.02732 Eigenvalues --- 0.04443 0.08118 0.09189 0.09807 0.11906 Eigenvalues --- 0.13668 0.15675 0.15971 0.16808 0.19052 Eigenvalues --- 0.20616 0.22436 0.22631 0.24357 0.24550 Eigenvalues --- 0.24901 0.28114 0.30484 0.32588 0.34295 Eigenvalues --- 0.34506 0.35031 0.35582 0.35790 0.35812 Eigenvalues --- 0.39207 0.41428 0.42126 0.45377 0.45868 Eigenvalues --- 0.47888 0.49119 0.51016 0.972341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.73122886D-06 EMin= 1.33357635D-03 Quartic linear search produced a step of 0.06269. Iteration 1 RMS(Cart)= 0.00356314 RMS(Int)= 0.00003081 Iteration 2 RMS(Cart)= 0.00001340 RMS(Int)= 0.00002910 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002910 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28340 -0.00015 -0.00016 -0.00025 -0.00041 2.28298 R2 2.80826 0.00013 0.00048 0.00044 0.00093 2.80919 R3 2.09827 -0.00000 0.00001 0.00000 0.00001 2.09828 R4 2.66127 -0.00011 -0.00017 -0.00012 -0.00029 2.66098 R5 2.63501 -0.00005 -0.00010 -0.00013 -0.00022 2.63479 R6 2.59278 0.00001 0.00014 -0.00003 0.00011 2.59288 R7 2.04454 0.00001 0.00001 -0.00002 -0.00001 2.04453 R8 2.62696 0.00008 -0.00008 0.00018 0.00010 2.62707 R9 2.59414 -0.00004 -0.00000 -0.00001 -0.00001 2.59413 R10 2.60182 0.00004 0.00005 -0.00019 -0.00015 2.60167 R11 2.58536 0.00007 0.00015 0.00023 0.00038 2.58574 R12 2.64471 0.00003 0.00003 0.00026 0.00030 2.64500 R13 2.04416 0.00000 0.00000 0.00000 0.00001 2.04416 R14 2.04842 -0.00000 -0.00000 -0.00004 -0.00004 2.04838 R15 2.71342 0.00001 -0.00005 -0.00018 -0.00024 2.71318 R16 2.70588 0.00001 0.00006 -0.00003 0.00002 2.70590 R17 2.06910 0.00002 0.00001 0.00017 0.00017 2.06927 R18 2.05822 -0.00001 -0.00000 -0.00014 -0.00014 2.05809 A1 2.17440 0.00043 0.00030 0.00030 0.00044 2.17485 A2 2.09693 0.00020 0.00029 0.00022 0.00036 2.09729 A3 2.00756 0.00014 0.00053 -0.00059 -0.00021 2.00734 A4 2.09207 -0.00021 0.00007 -0.00111 -0.00105 2.09102 A5 2.07469 0.00014 -0.00013 0.00120 0.00106 2.07575 A6 2.10941 0.00037 0.00026 0.00050 0.00075 2.11016 A7 2.03853 -0.00020 -0.00009 -0.00037 -0.00046 2.03808 A8 2.11331 0.00012 0.00029 0.00019 0.00047 2.11378 A9 2.13118 0.00008 -0.00020 0.00018 -0.00002 2.13116 A10 2.13008 0.00003 -0.00001 0.00021 0.00020 2.13028 A11 2.24045 -0.00001 -0.00006 0.00007 0.00001 2.24045 A12 1.91213 -0.00001 0.00007 -0.00027 -0.00020 1.91193 A13 2.13000 0.00005 -0.00001 0.00003 0.00001 2.13001 A14 1.91563 -0.00007 -0.00002 -0.00031 -0.00033 1.91530 A15 2.23661 0.00002 0.00004 0.00031 0.00035 2.23696 A16 2.03614 -0.00002 0.00008 -0.00005 0.00002 2.03616 A17 2.11973 0.00002 0.00001 0.00010 0.00012 2.11985 A18 2.12710 0.00001 -0.00009 -0.00002 -0.00011 2.12699 A19 2.11945 -0.00015 -0.00017 -0.00010 -0.00027 2.11918 A20 2.08390 0.00009 0.00018 0.00017 0.00035 2.08425 A21 2.07963 0.00006 -0.00001 -0.00006 -0.00007 2.07956 A22 1.84488 0.00007 -0.00007 -0.00018 -0.00026 1.84462 A23 1.87562 -0.00007 0.00006 -0.00062 -0.00057 1.87505 A24 1.90624 -0.00000 -0.00001 0.00026 0.00026 1.90650 A25 1.90828 0.00003 0.00006 -0.00016 -0.00010 1.90818 A26 1.91102 0.00003 -0.00009 0.00037 0.00028 1.91130 A27 1.91116 0.00003 -0.00002 0.00001 -0.00001 1.91115 A28 1.95000 -0.00001 -0.00000 0.00011 0.00011 1.95011 A29 1.84438 0.00009 -0.00009 -0.00014 -0.00023 1.84415 D1 0.94247 -0.00995 -0.00000 0.00000 -0.00000 0.94247 D2 -2.32500 -0.00729 0.00166 0.00537 0.00703 -2.31798 D3 -2.29898 -0.00108 0.00793 -0.00077 0.00717 -2.29182 D4 0.71673 0.00158 0.00959 0.00460 0.01419 0.73092 D5 3.07378 0.00147 0.00071 0.00361 0.00433 3.07810 D6 -0.08673 0.00163 0.00080 0.00351 0.00432 -0.08241 D7 0.06061 -0.00123 -0.00094 -0.00192 -0.00286 0.05776 D8 -3.09989 -0.00107 -0.00085 -0.00202 -0.00287 -3.10276 D9 -3.10178 -0.00135 -0.00081 -0.00190 -0.00272 -3.10449 D10 0.06149 -0.00155 -0.00090 -0.00226 -0.00316 0.05833 D11 -0.08736 0.00129 0.00085 0.00341 0.00426 -0.08310 D12 3.07591 0.00110 0.00076 0.00305 0.00381 3.07972 D13 -0.00765 0.00052 0.00050 -0.00018 0.00032 -0.00733 D14 -3.11079 0.00037 0.00030 -0.00017 0.00013 -3.11066 D15 -3.13012 0.00035 0.00040 -0.00008 0.00033 -3.12980 D16 0.04993 0.00020 0.00020 -0.00007 0.00013 0.05006 D17 -0.02138 0.00020 0.00008 0.00091 0.00099 -0.02039 D18 -3.11970 -0.00006 -0.00007 0.00027 0.00020 -3.11949 D19 3.08822 0.00032 0.00025 0.00091 0.00115 3.08937 D20 -0.01010 0.00007 0.00010 0.00027 0.00037 -0.00973 D21 -3.02418 0.00007 0.00021 0.00323 0.00344 -3.02075 D22 0.15200 -0.00007 0.00002 0.00323 0.00325 0.15525 D23 -0.00270 -0.00018 -0.00022 0.00048 0.00027 -0.00243 D24 -3.12226 -0.00040 -0.00033 -0.00103 -0.00136 -3.12362 D25 3.08710 0.00012 -0.00004 0.00123 0.00119 3.08829 D26 -0.03246 -0.00010 -0.00015 -0.00029 -0.00044 -0.03290 D27 -0.13598 -0.00004 -0.00018 -0.00364 -0.00383 -0.13980 D28 3.05226 -0.00031 -0.00034 -0.00432 -0.00466 3.04760 D29 0.05618 -0.00057 -0.00026 -0.00262 -0.00287 0.05331 D30 -3.10704 -0.00037 -0.00016 -0.00226 -0.00243 -3.10946 D31 -3.10754 -0.00035 -0.00014 -0.00109 -0.00123 -3.10877 D32 0.01243 -0.00016 -0.00005 -0.00074 -0.00078 0.01164 D33 0.22760 -0.00001 0.00020 0.00556 0.00576 0.23336 D34 -1.84404 -0.00000 0.00028 0.00533 0.00561 -1.83843 D35 2.30052 -0.00001 0.00024 0.00513 0.00537 2.30589 D36 -0.23336 0.00005 -0.00014 -0.00541 -0.00555 -0.23891 D37 1.83520 0.00002 -0.00017 -0.00525 -0.00542 1.82979 D38 -2.30443 0.00005 -0.00024 -0.00487 -0.00510 -2.30953 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.013295 0.001800 NO RMS Displacement 0.003567 0.001200 NO Predicted change in Energy=-4.184956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.209214 -0.666576 0.231680 2 6 0 -0.001702 0.032053 1.195199 3 6 0 1.211608 -0.047728 2.050402 4 6 0 2.488491 0.046619 1.464315 5 6 0 3.562390 0.042651 2.318346 6 6 0 3.408089 -0.041012 3.697405 7 6 0 2.167453 -0.101226 4.291225 8 6 0 1.059718 -0.071098 3.436177 9 1 0 0.063184 -0.085916 3.862394 10 1 0 2.057915 -0.149615 5.366301 11 8 0 4.634204 0.003699 4.303149 12 6 0 5.595687 -0.072009 3.239567 13 8 0 4.895606 0.155679 2.011404 14 1 0 6.041207 -1.072204 3.226547 15 1 0 6.348292 0.702922 3.378099 16 1 0 2.608034 0.100908 0.390393 17 1 0 -0.782603 0.735832 1.552683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208103 0.000000 3 C 2.389447 1.486559 0.000000 4 C 3.050516 2.504734 1.408130 0.000000 5 C 4.368315 3.736887 2.367729 1.372095 0.000000 6 C 5.048511 4.230017 2.745395 2.416616 1.390184 7 C 4.737940 3.782640 2.436758 2.848919 2.420496 8 C 3.497654 2.481780 1.394270 2.437927 2.743329 9 H 3.686930 2.670591 2.145612 3.413277 3.826885 10 H 5.636618 4.655439 3.423712 3.930572 3.404473 11 O 6.362769 5.581377 4.097765 3.558778 2.256046 12 C 6.564889 5.959952 4.542560 3.580539 2.235193 13 O 5.468337 4.966397 3.689815 2.470911 1.372754 14 H 6.942732 6.470124 5.075223 4.120560 2.865704 15 H 7.401105 6.748150 5.358337 4.357908 3.052914 16 H 2.924228 2.731882 2.174335 1.081918 2.152021 17 H 2.010118 1.110364 2.199675 3.344081 4.466062 6 7 8 9 10 6 C 0.000000 7 C 1.376745 0.000000 8 C 2.363048 1.399675 0.000000 9 H 3.349272 2.147574 1.083955 0.000000 10 H 2.149413 1.081725 2.174383 2.498949 0.000000 11 O 1.368314 2.469011 3.678884 4.593094 2.791247 12 C 2.235209 3.586032 4.540228 5.567467 4.128541 13 O 2.256988 3.564604 4.098225 5.180428 4.404660 14 H 2.866770 4.133075 5.085410 6.092111 4.614794 15 H 3.049621 4.354293 5.345231 6.352903 4.804904 16 H 3.405372 3.930835 3.421063 4.308823 5.012490 17 H 4.771292 4.111339 2.755510 2.593336 4.836967 11 12 13 14 15 11 O 0.000000 12 C 1.435753 0.000000 13 O 2.311606 1.431901 0.000000 14 H 2.072751 1.095011 2.072841 0.000000 15 H 2.069475 1.089093 2.068242 1.807856 0.000000 16 H 4.407320 4.132041 2.804222 4.605066 4.824762 17 H 6.119059 6.646862 5.726174 7.255012 7.360903 16 17 16 H 0.000000 17 H 3.640120 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9657157 0.7300825 0.5960885 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7071219544 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.06D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000595 -0.004606 0.001514 Rot= 1.000000 0.000247 -0.000066 -0.000321 Ang= 0.05 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(RB3LYP) = -534.258167613 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004061257 0.005966777 -0.005206434 2 6 -0.005821761 -0.012098534 0.007186454 3 6 0.001600814 0.013324125 -0.001072879 4 6 0.000154921 -0.007192703 -0.000902759 5 6 0.000044048 -0.000003973 0.000004365 6 6 -0.000010051 -0.000003290 -0.000007661 7 6 -0.000020114 -0.000003104 -0.000007362 8 6 0.000040800 0.000000121 0.000008843 9 1 -0.000004165 -0.000005832 -0.000006900 10 1 0.000004309 0.000002675 0.000000089 11 8 -0.000001740 -0.000001516 0.000016757 12 6 -0.000012280 0.000022901 -0.000007518 13 8 -0.000016141 -0.000012647 0.000000997 14 1 -0.000007781 0.000001028 -0.000006518 15 1 0.000005681 -0.000001865 -0.000001451 16 1 -0.000002353 0.000002427 0.000003275 17 1 -0.000015444 0.000003408 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.013324125 RMS 0.003268813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009610036 RMS 0.001375027 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 7 out of 41 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 1 2 3 DE= -4.31D-06 DEPred=-4.18D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 1.0358D+00 7.7842D-02 Trust test= 1.03D+00 RLast= 2.59D-02 DXMaxT set to 6.16D-01 ITU= 1 1 0 Eigenvalues --- 0.00133 0.01323 0.01919 0.02079 0.02146 Eigenvalues --- 0.02189 0.02249 0.02273 0.02301 0.02718 Eigenvalues --- 0.04411 0.08150 0.09197 0.09808 0.11901 Eigenvalues --- 0.13672 0.15677 0.15971 0.16826 0.19051 Eigenvalues --- 0.20513 0.22458 0.22670 0.24352 0.24537 Eigenvalues --- 0.24908 0.28107 0.30481 0.32597 0.34303 Eigenvalues --- 0.34555 0.35071 0.35594 0.35791 0.35812 Eigenvalues --- 0.39221 0.41438 0.42148 0.45388 0.45828 Eigenvalues --- 0.47894 0.49125 0.51023 0.972571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.14527642D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00346 -0.00346 Iteration 1 RMS(Cart)= 0.00018472 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28298 0.00000 -0.00000 0.00000 -0.00000 2.28298 R2 2.80919 -0.00002 0.00000 -0.00003 -0.00003 2.80916 R3 2.09828 0.00001 0.00000 0.00004 0.00004 2.09833 R4 2.66098 -0.00003 -0.00000 0.00006 0.00006 2.66104 R5 2.63479 -0.00007 -0.00000 -0.00003 -0.00003 2.63476 R6 2.59288 0.00001 0.00000 0.00002 0.00002 2.59290 R7 2.04453 -0.00000 -0.00000 -0.00001 -0.00001 2.04452 R8 2.62707 0.00006 0.00000 0.00000 0.00000 2.62707 R9 2.59413 -0.00003 -0.00000 -0.00007 -0.00007 2.59406 R10 2.60167 0.00006 -0.00000 0.00001 0.00001 2.60168 R11 2.58574 0.00001 0.00000 0.00002 0.00002 2.58576 R12 2.64500 -0.00002 0.00000 -0.00004 -0.00004 2.64497 R13 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R14 2.04838 0.00000 -0.00000 0.00000 0.00000 2.04838 R15 2.71318 0.00002 -0.00000 0.00000 0.00000 2.71318 R16 2.70590 -0.00002 0.00000 -0.00001 -0.00001 2.70589 R17 2.06927 -0.00000 0.00000 -0.00001 -0.00001 2.06926 R18 2.05809 0.00000 -0.00000 0.00000 0.00000 2.05809 A1 2.17485 0.00021 0.00000 -0.00004 -0.00004 2.17481 A2 2.09729 0.00022 0.00000 -0.00004 -0.00004 2.09725 A3 2.00734 0.00024 -0.00000 0.00008 0.00008 2.00743 A4 2.09102 -0.00006 -0.00000 -0.00026 -0.00026 2.09076 A5 2.07575 0.00005 0.00000 0.00022 0.00022 2.07597 A6 2.11016 0.00027 0.00000 0.00003 0.00003 2.11019 A7 2.03808 -0.00013 -0.00000 -0.00002 -0.00002 2.03806 A8 2.11378 0.00007 0.00000 0.00000 0.00001 2.11379 A9 2.13116 0.00006 -0.00000 0.00002 0.00002 2.13118 A10 2.13028 -0.00001 0.00000 -0.00003 -0.00003 2.13025 A11 2.24045 -0.00001 0.00000 -0.00003 -0.00003 2.24043 A12 1.91193 0.00002 -0.00000 0.00006 0.00006 1.91199 A13 2.13001 0.00006 0.00000 0.00004 0.00004 2.13005 A14 1.91530 -0.00002 -0.00000 -0.00002 -0.00002 1.91528 A15 2.23696 -0.00002 0.00000 -0.00002 -0.00002 2.23694 A16 2.03616 -0.00000 0.00000 -0.00000 -0.00000 2.03616 A17 2.11985 0.00000 0.00000 -0.00003 -0.00003 2.11982 A18 2.12699 0.00000 -0.00000 0.00003 0.00003 2.12702 A19 2.11918 -0.00011 -0.00000 -0.00001 -0.00001 2.11918 A20 2.08425 0.00005 0.00000 -0.00005 -0.00005 2.08421 A21 2.07956 0.00006 -0.00000 0.00005 0.00005 2.07961 A22 1.84462 -0.00001 -0.00000 -0.00005 -0.00005 1.84457 A23 1.87505 0.00003 -0.00000 0.00005 0.00005 1.87510 A24 1.90650 -0.00004 0.00000 -0.00003 -0.00003 1.90647 A25 1.90818 0.00003 -0.00000 0.00007 0.00007 1.90826 A26 1.91130 -0.00003 0.00000 -0.00013 -0.00013 1.91117 A27 1.91115 0.00001 -0.00000 0.00004 0.00004 1.91119 A28 1.95011 0.00000 0.00000 -0.00000 0.00000 1.95011 A29 1.84415 -0.00000 -0.00000 -0.00005 -0.00005 1.84410 D1 0.94247 -0.00961 -0.00000 0.00000 -0.00000 0.94247 D2 -2.31798 -0.00709 0.00002 -0.00011 -0.00008 -2.31806 D3 -2.29182 -0.00127 0.00002 -0.00001 0.00001 -2.29180 D4 0.73092 0.00125 0.00005 -0.00011 -0.00007 0.73085 D5 3.07810 0.00137 0.00001 -0.00023 -0.00022 3.07788 D6 -0.08241 0.00155 0.00001 -0.00005 -0.00004 -0.08245 D7 0.05776 -0.00118 -0.00001 -0.00014 -0.00015 0.05760 D8 -3.10276 -0.00100 -0.00001 0.00004 0.00003 -3.10273 D9 -3.10449 -0.00132 -0.00001 0.00029 0.00028 -3.10421 D10 0.05833 -0.00149 -0.00001 0.00027 0.00026 0.05859 D11 -0.08310 0.00121 0.00001 0.00017 0.00018 -0.08292 D12 3.07972 0.00103 0.00001 0.00015 0.00016 3.07988 D13 -0.00733 0.00052 0.00000 -0.00001 -0.00000 -0.00733 D14 -3.11066 0.00037 0.00000 0.00014 0.00014 -3.11052 D15 -3.12980 0.00034 0.00000 -0.00019 -0.00019 -3.12998 D16 0.05006 0.00019 0.00000 -0.00005 -0.00005 0.05001 D17 -0.02039 0.00017 0.00000 0.00014 0.00014 -0.02025 D18 -3.11949 -0.00006 0.00000 0.00019 0.00019 -3.11930 D19 3.08937 0.00029 0.00000 0.00002 0.00002 3.08940 D20 -0.00973 0.00006 0.00000 0.00007 0.00007 -0.00966 D21 -3.02075 0.00004 0.00001 -0.00017 -0.00016 -3.02091 D22 0.15525 -0.00009 0.00001 -0.00004 -0.00003 0.15522 D23 -0.00243 -0.00020 0.00000 -0.00011 -0.00011 -0.00254 D24 -3.12362 -0.00037 -0.00000 0.00003 0.00003 -3.12360 D25 3.08829 0.00008 0.00000 -0.00017 -0.00017 3.08812 D26 -0.03290 -0.00009 -0.00000 -0.00003 -0.00003 -0.03294 D27 -0.13980 -0.00001 -0.00001 -0.00007 -0.00008 -0.13988 D28 3.04760 -0.00026 -0.00002 -0.00001 -0.00003 3.04757 D29 0.05331 -0.00049 -0.00001 -0.00004 -0.00005 0.05326 D30 -3.10946 -0.00032 -0.00001 -0.00002 -0.00003 -3.10949 D31 -3.10877 -0.00032 -0.00000 -0.00018 -0.00019 -3.10896 D32 0.01164 -0.00015 -0.00000 -0.00016 -0.00016 0.01148 D33 0.23336 -0.00004 0.00002 0.00005 0.00007 0.23343 D34 -1.83843 0.00000 0.00002 0.00019 0.00021 -1.83822 D35 2.30589 0.00001 0.00002 0.00016 0.00018 2.30608 D36 -0.23891 0.00007 -0.00002 -0.00001 -0.00003 -0.23894 D37 1.82979 0.00003 -0.00002 -0.00008 -0.00010 1.82968 D38 -2.30953 0.00002 -0.00002 -0.00015 -0.00016 -2.30969 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-2.740086D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2081 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4866 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1104 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4081 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3943 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.3721 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3902 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3728 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3767 -DE/DX = 0.0001 ! ! R11 R(6,11) 1.3683 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3997 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0817 -DE/DX = 0.0 ! ! R14 R(8,9) 1.084 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4358 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4319 -DE/DX = 0.0 ! ! R17 R(12,14) 1.095 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0891 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.6095 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.1658 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 115.0123 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.8065 -DE/DX = -0.0001 ! ! A5 A(2,3,8) 118.9319 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9032 -DE/DX = 0.0003 ! ! A7 A(3,4,5) 116.7733 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.1109 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 122.1065 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 122.0562 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.3686 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.5457 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.0407 -DE/DX = 0.0001 ! ! A14 A(5,6,11) 109.7384 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.1684 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.6635 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4583 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.8675 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.4203 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.4189 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.1498 -DE/DX = 0.0001 ! ! A22 A(6,11,12) 105.6889 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4325 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.2346 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3308 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.5097 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5008 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.733 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.662 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 53.9998 -DE/DX = -0.0096 ! ! D2 D(1,2,3,8) -132.8102 -DE/DX = -0.0071 ! ! D3 D(17,2,3,4) -131.3115 -DE/DX = -0.0013 ! ! D4 D(17,2,3,8) 41.8784 -DE/DX = 0.0012 ! ! D5 D(2,3,4,5) 176.3622 -DE/DX = 0.0014 ! ! D6 D(2,3,4,16) -4.722 -DE/DX = 0.0015 ! ! D7 D(8,3,4,5) 3.3092 -DE/DX = -0.0012 ! ! D8 D(8,3,4,16) -177.7751 -DE/DX = -0.001 ! ! D9 D(2,3,8,7) -177.8743 -DE/DX = -0.0013 ! ! D10 D(2,3,8,9) 3.3421 -DE/DX = -0.0015 ! ! D11 D(4,3,8,7) -4.7615 -DE/DX = 0.0012 ! ! D12 D(4,3,8,9) 176.4549 -DE/DX = 0.001 ! ! D13 D(3,4,5,6) -0.42 -DE/DX = 0.0005 ! ! D14 D(3,4,5,13) -178.2277 -DE/DX = 0.0004 ! ! D15 D(16,4,5,6) -179.3241 -DE/DX = 0.0003 ! ! D16 D(16,4,5,13) 2.8682 -DE/DX = 0.0002 ! ! D17 D(4,5,6,7) -1.1681 -DE/DX = 0.0002 ! ! D18 D(4,5,6,11) -178.7339 -DE/DX = -0.0001 ! ! D19 D(13,5,6,7) 177.0081 -DE/DX = 0.0003 ! ! D20 D(13,5,6,11) -0.5576 -DE/DX = 0.0001 ! ! D21 D(4,5,13,12) -173.0761 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 8.8954 -DE/DX = -0.0001 ! ! D23 D(5,6,7,8) -0.1392 -DE/DX = -0.0002 ! ! D24 D(5,6,7,10) -178.9705 -DE/DX = -0.0004 ! ! D25 D(11,6,7,8) 176.9461 -DE/DX = 0.0001 ! ! D26 D(11,6,7,10) -1.8852 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -8.0101 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.6146 -DE/DX = -0.0003 ! ! D29 D(6,7,8,3) 3.0542 -DE/DX = -0.0005 ! ! D30 D(6,7,8,9) -178.159 -DE/DX = -0.0003 ! ! D31 D(10,7,8,3) -178.1197 -DE/DX = -0.0003 ! ! D32 D(10,7,8,9) 0.6671 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 13.3707 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -105.3343 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 132.1179 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -13.6886 -DE/DX = 0.0001 ! ! D37 D(14,12,13,5) 104.8391 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -132.3264 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01342352 RMS(Int)= 0.01112576 Iteration 2 RMS(Cart)= 0.00043353 RMS(Int)= 0.01111707 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.01111707 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01111707 Iteration 1 RMS(Cart)= 0.00579249 RMS(Int)= 0.00474169 Iteration 2 RMS(Cart)= 0.00248851 RMS(Int)= 0.00528976 Iteration 3 RMS(Cart)= 0.00106607 RMS(Int)= 0.00580397 Iteration 4 RMS(Cart)= 0.00045621 RMS(Int)= 0.00606114 Iteration 5 RMS(Cart)= 0.00019514 RMS(Int)= 0.00617690 Iteration 6 RMS(Cart)= 0.00008346 RMS(Int)= 0.00622738 Iteration 7 RMS(Cart)= 0.00003569 RMS(Int)= 0.00624914 Iteration 8 RMS(Cart)= 0.00001526 RMS(Int)= 0.00625848 Iteration 9 RMS(Cart)= 0.00000653 RMS(Int)= 0.00626248 Iteration 10 RMS(Cart)= 0.00000279 RMS(Int)= 0.00626419 Iteration 11 RMS(Cart)= 0.00000119 RMS(Int)= 0.00626492 Iteration 12 RMS(Cart)= 0.00000051 RMS(Int)= 0.00626524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.268498 -0.715886 0.289324 2 6 0 0.006375 0.053070 1.180251 3 6 0 1.215695 -0.058088 2.037613 4 6 0 2.495860 0.051490 1.459912 5 6 0 3.566844 0.044485 2.317497 6 6 0 3.408193 -0.046471 3.695000 7 6 0 2.165616 -0.108177 4.283265 8 6 0 1.061347 -0.075649 3.423774 9 1 0 0.063514 -0.086586 3.847062 10 1 0 2.051755 -0.156668 5.357887 11 8 0 4.631877 -0.001846 4.305537 12 6 0 5.597288 -0.069614 3.245111 13 8 0 4.900763 0.163567 2.015848 14 1 0 6.045528 -1.068527 3.227857 15 1 0 6.347335 0.706499 3.390750 16 1 0 2.619948 0.116838 0.387122 17 1 0 -0.761081 0.764543 1.551475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208552 0.000000 3 C 2.385799 1.486566 0.000000 4 C 3.098518 2.505144 1.408747 0.000000 5 C 4.404713 3.737692 2.369971 1.372046 0.000000 6 C 5.056165 4.231576 2.748475 2.416106 1.389589 7 C 4.716544 3.783784 2.438814 2.847082 2.418881 8 C 3.464558 2.482525 1.394839 2.435313 2.741495 9 H 3.628188 2.671076 2.145330 3.410844 3.824927 10 H 5.602377 4.656202 3.425338 3.928711 3.402929 11 O 6.376009 5.582625 4.100847 3.558511 2.255824 12 C 6.600136 5.961293 4.544948 3.580568 2.235216 13 O 5.520469 4.966434 3.691793 2.470868 1.372776 14 H 6.973253 6.474723 5.075919 4.120705 2.865558 15 H 7.443874 6.746929 5.361838 4.357870 3.053074 16 H 3.007676 2.732011 2.174085 1.081917 2.151324 17 H 2.006822 1.110401 2.195608 3.335340 4.453786 6 7 8 9 10 6 C 0.000000 7 C 1.376175 0.000000 8 C 2.362647 1.399712 0.000000 9 H 3.348374 2.146992 1.083957 0.000000 10 H 2.148781 1.081725 2.174458 2.498121 0.000000 11 O 1.368265 2.468652 3.678538 4.592093 2.790777 12 C 2.234967 3.585474 4.539463 5.566444 4.128221 13 O 2.256421 3.563152 4.096413 5.178311 4.403252 14 H 2.866768 4.133989 5.085887 6.093612 4.617221 15 H 3.049277 4.352821 5.343642 6.350087 4.802779 16 H 3.404417 3.928991 3.418705 4.306729 5.010604 17 H 4.757656 4.097545 2.744571 2.583427 4.821769 11 12 13 14 15 11 O 0.000000 12 C 1.435658 0.000000 13 O 2.311350 1.431995 0.000000 14 H 2.073068 1.095008 2.073043 0.000000 15 H 2.069150 1.089097 2.068260 1.807855 0.000000 16 H 4.406350 4.131274 2.803043 4.605373 4.823162 17 H 6.103786 6.632729 5.712556 7.245711 7.342743 16 17 16 H 0.000000 17 H 3.634088 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9980423 0.7249171 0.5951544 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.5436472427 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.06D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.020738 -0.030837 0.019147 Rot= 0.999997 0.002000 -0.001462 -0.000379 Ang= 0.29 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(RB3LYP) = -534.254790279 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.006087426 0.008957313 -0.009134554 2 6 -0.013655908 -0.022608598 0.016557582 3 6 0.006906257 0.019076512 -0.001908555 4 6 -0.000585100 -0.008128906 -0.001284944 5 6 0.000424636 -0.000103523 0.000281479 6 6 0.000043418 0.000078626 -0.000269435 7 6 -0.000165952 -0.000037867 -0.000233916 8 6 -0.001296230 -0.001085021 -0.000633646 9 1 -0.000027616 -0.000064287 0.000116651 10 1 -0.000126124 -0.000017127 -0.000023954 11 8 0.000411124 -0.000059680 0.000186390 12 6 -0.000134936 0.000153750 0.000069826 13 8 0.000127817 -0.000033889 -0.000179816 14 1 -0.000029739 -0.000031649 -0.000009975 15 1 0.000037900 -0.000017120 -0.000040505 16 1 0.000316339 -0.000018283 -0.000057947 17 1 0.001666690 0.003939750 -0.003434682 ------------------------------------------------------------------- Cartesian Forces: Max 0.022608598 RMS 0.005756632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015040387 RMS 0.002344359 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 8 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00133 0.01331 0.01920 0.02080 0.02147 Eigenvalues --- 0.02189 0.02249 0.02274 0.02304 0.02724 Eigenvalues --- 0.04439 0.08152 0.09196 0.09809 0.11898 Eigenvalues --- 0.13671 0.15676 0.15970 0.16817 0.19049 Eigenvalues --- 0.20475 0.22485 0.22684 0.24260 0.24536 Eigenvalues --- 0.24899 0.28104 0.30472 0.32597 0.34302 Eigenvalues --- 0.34555 0.35070 0.35594 0.35791 0.35812 Eigenvalues --- 0.39218 0.41436 0.42136 0.45386 0.45823 Eigenvalues --- 0.47890 0.49123 0.51023 0.972561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54924340D-03 EMin= 1.33386601D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02849253 RMS(Int)= 0.00198795 Iteration 2 RMS(Cart)= 0.00183423 RMS(Int)= 0.00049985 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00049983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049983 Iteration 1 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000746 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28383 -0.00035 0.00000 -0.00305 -0.00305 2.28078 R2 2.80920 0.00177 0.00000 0.00861 0.00861 2.81781 R3 2.09835 0.00022 0.00000 0.00059 0.00059 2.09895 R4 2.66215 -0.00014 0.00000 -0.00225 -0.00224 2.65991 R5 2.63586 -0.00077 0.00000 -0.00223 -0.00222 2.63364 R6 2.59279 0.00033 0.00000 0.00246 0.00246 2.59525 R7 2.04453 0.00009 0.00000 0.00004 0.00004 2.04456 R8 2.62594 0.00000 0.00000 -0.00120 -0.00122 2.62473 R9 2.59417 0.00006 0.00000 -0.00094 -0.00094 2.59323 R10 2.60059 0.00059 0.00000 0.00056 0.00054 2.60114 R11 2.58565 0.00039 0.00000 0.00283 0.00283 2.58848 R12 2.64507 -0.00000 0.00000 0.00046 0.00047 2.64554 R13 2.04416 -0.00001 0.00000 0.00006 0.00006 2.04422 R14 2.04838 0.00007 0.00000 -0.00010 -0.00010 2.04829 R15 2.71300 0.00003 0.00000 -0.00098 -0.00098 2.71202 R16 2.70608 0.00001 0.00000 0.00083 0.00084 2.70691 R17 2.06927 0.00002 0.00000 0.00017 0.00017 2.06943 R18 2.05809 0.00001 0.00000 -0.00001 -0.00001 2.05809 A1 2.16834 0.00280 0.00000 0.00689 0.00424 2.17257 A2 2.09086 -0.00048 0.00000 0.00765 0.00499 2.09585 A3 2.00132 0.00144 0.00000 0.01226 0.00961 2.01093 A4 2.09084 0.00096 0.00000 -0.00125 -0.00142 2.08942 A5 2.07610 -0.00153 0.00000 0.00095 0.00078 2.07689 A6 2.10490 0.00105 0.00000 0.00492 0.00478 2.10967 A7 2.04049 -0.00033 0.00000 -0.00171 -0.00171 2.03878 A8 2.11244 0.00049 0.00000 0.00485 0.00485 2.11729 A9 2.13005 -0.00016 0.00000 -0.00307 -0.00308 2.12697 A10 2.13036 -0.00022 0.00000 -0.00026 -0.00028 2.13009 A11 2.24042 0.00005 0.00000 -0.00130 -0.00128 2.23914 A12 1.91181 0.00017 0.00000 0.00162 0.00162 1.91344 A13 2.12912 -0.00001 0.00000 0.00005 0.00002 2.12914 A14 1.91568 -0.00011 0.00000 -0.00071 -0.00071 1.91497 A15 2.23729 0.00013 0.00000 0.00082 0.00084 2.23813 A16 2.03623 0.00024 0.00000 0.00138 0.00136 2.03759 A17 2.11965 0.00002 0.00000 -0.00004 -0.00003 2.11961 A18 2.12706 -0.00026 0.00000 -0.00128 -0.00127 2.12579 A19 2.12142 -0.00061 0.00000 -0.00271 -0.00271 2.11871 A20 2.08296 0.00042 0.00000 0.00259 0.00259 2.08555 A21 2.07856 0.00020 0.00000 0.00017 0.00017 2.07873 A22 1.84447 -0.00009 0.00000 -0.00159 -0.00159 1.84287 A23 1.87475 0.00016 0.00000 0.00109 0.00108 1.87583 A24 1.90706 -0.00011 0.00000 -0.00001 -0.00001 1.90706 A25 1.90784 0.00007 0.00000 0.00151 0.00151 1.90934 A26 1.91148 -0.00009 0.00000 -0.00234 -0.00234 1.90914 A27 1.91105 -0.00003 0.00000 -0.00009 -0.00009 1.91096 A28 1.95010 0.00000 0.00000 -0.00010 -0.00010 1.95001 A29 1.84407 -0.00010 0.00000 -0.00163 -0.00163 1.84243 D1 1.09955 -0.01504 0.00000 0.00000 -0.00000 1.09955 D2 -2.20231 -0.01166 0.00000 0.03279 0.03272 -2.16959 D3 -2.27063 0.00351 0.00000 0.13411 0.13425 -2.13638 D4 0.71068 0.00689 0.00000 0.16690 0.16697 0.87766 D5 3.05547 0.00172 0.00000 0.01305 0.01303 3.06850 D6 -0.10772 0.00191 0.00000 0.01648 0.01647 -0.09125 D7 0.07684 -0.00148 0.00000 -0.01991 -0.01993 0.05691 D8 -3.08635 -0.00128 0.00000 -0.01647 -0.01649 -3.10284 D9 -3.08256 -0.00184 0.00000 -0.01115 -0.01118 -3.09374 D10 0.08307 -0.00201 0.00000 -0.01367 -0.01369 0.06939 D11 -0.10257 0.00156 0.00000 0.02133 0.02134 -0.08123 D12 3.06306 0.00139 0.00000 0.01880 0.01883 3.08190 D13 -0.01584 0.00065 0.00000 0.00768 0.00765 -0.00819 D14 -3.11660 0.00046 0.00000 0.00541 0.00539 -3.11121 D15 -3.13560 0.00044 0.00000 0.00410 0.00408 -3.13152 D16 0.04682 0.00025 0.00000 0.00183 0.00183 0.04865 D17 -0.02305 0.00027 0.00000 0.00436 0.00436 -0.01869 D18 -3.11832 -0.00008 0.00000 0.00098 0.00099 -3.11733 D19 3.08458 0.00042 0.00000 0.00620 0.00618 3.09076 D20 -0.01069 0.00008 0.00000 0.00281 0.00281 -0.00788 D21 -3.02173 0.00003 0.00000 0.00240 0.00239 -3.01935 D22 0.15657 -0.00013 0.00000 0.00038 0.00038 0.15696 D23 0.00064 -0.00027 0.00000 -0.00379 -0.00378 -0.00314 D24 -3.11751 -0.00053 0.00000 -0.00679 -0.00677 -3.12428 D25 3.08677 0.00014 0.00000 0.00020 0.00021 3.08698 D26 -0.03139 -0.00013 0.00000 -0.00279 -0.00278 -0.03417 D27 -0.13965 0.00001 0.00000 -0.00485 -0.00485 -0.14449 D28 3.05193 -0.00035 0.00000 -0.00847 -0.00845 3.04348 D29 0.06140 -0.00068 0.00000 -0.00912 -0.00910 0.05230 D30 -3.10418 -0.00050 0.00000 -0.00657 -0.00657 -3.11074 D31 -3.10374 -0.00040 0.00000 -0.00610 -0.00608 -3.10982 D32 0.01387 -0.00023 0.00000 -0.00355 -0.00354 0.01033 D33 0.23395 -0.00007 0.00000 0.00519 0.00519 0.23914 D34 -1.83818 0.00001 0.00000 0.00737 0.00737 -1.83082 D35 2.30601 0.00003 0.00000 0.00653 0.00653 2.31254 D36 -0.24009 0.00012 0.00000 -0.00354 -0.00354 -0.24363 D37 1.82920 0.00003 0.00000 -0.00422 -0.00422 1.82498 D38 -2.31007 -0.00004 0.00000 -0.00592 -0.00592 -2.31599 Item Value Threshold Converged? Maximum Force 0.005585 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.160168 0.001800 NO RMS Displacement 0.028624 0.001200 NO Predicted change in Energy=-8.126028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.280468 -0.743867 0.313722 2 6 0 -0.003212 0.037436 1.190871 3 6 0 1.212220 -0.054186 2.049807 4 6 0 2.488669 0.051592 1.466092 5 6 0 3.563211 0.047912 2.321328 6 6 0 3.408667 -0.045184 3.698507 7 6 0 2.167802 -0.117588 4.289828 8 6 0 1.059754 -0.089096 3.434667 9 1 0 0.063705 -0.114696 3.861381 10 1 0 2.057187 -0.173939 5.364438 11 8 0 4.635469 0.005028 4.305705 12 6 0 5.595695 -0.063664 3.241340 13 8 0 4.895035 0.170336 2.014068 14 1 0 6.041166 -1.063843 3.220568 15 1 0 6.348767 0.710233 3.383075 16 1 0 2.612799 0.115006 0.393171 17 1 0 -0.718108 0.841499 1.466718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206936 0.000000 3 C 2.391186 1.491121 0.000000 4 C 3.103036 2.507073 1.407563 0.000000 5 C 4.408091 3.741311 2.368819 1.373348 0.000000 6 C 5.055161 4.235090 2.746393 2.416494 1.388946 7 C 4.711228 3.786934 2.436155 2.846940 2.418584 8 C 3.459077 2.486066 1.393665 2.436571 2.743281 9 H 3.619419 2.675677 2.145821 3.412552 3.826844 10 H 5.594567 4.659247 3.422731 3.928631 3.402622 11 O 6.376771 5.587540 4.100148 3.560102 2.255954 12 C 6.600221 5.963422 4.542542 3.580279 2.233800 13 O 5.523837 4.968715 3.689825 2.470825 1.372280 14 H 6.965286 6.470471 5.070386 4.116142 2.860926 15 H 7.448631 6.753225 5.361535 4.359930 3.053736 16 H 3.019101 2.736029 2.175934 1.081937 2.150715 17 H 2.008560 1.110714 2.206448 3.302631 4.437322 6 7 8 9 10 6 C 0.000000 7 C 1.376463 0.000000 8 C 2.364093 1.399958 0.000000 9 H 3.349646 2.147277 1.083906 0.000000 10 H 2.149047 1.081756 2.173957 2.497331 0.000000 11 O 1.369764 2.470762 3.681481 4.594864 2.792934 12 C 2.234375 3.585064 4.540130 5.566863 4.128043 13 O 2.256783 3.563676 4.098144 5.180304 4.404189 14 H 2.862891 4.128156 5.080398 6.086178 4.610878 15 H 3.051940 4.357518 5.349322 6.356987 4.808868 16 H 3.403573 3.928875 3.421155 4.310350 5.010557 17 H 4.774659 4.149491 2.810627 2.694430 4.891380 11 12 13 14 15 11 O 0.000000 12 C 1.435140 0.000000 13 O 2.312208 1.432438 0.000000 14 H 2.072679 1.095096 2.071825 0.000000 15 H 2.069771 1.089093 2.068576 1.807864 0.000000 16 H 4.405815 4.128154 2.799815 4.597560 4.821958 17 H 6.117215 6.620628 5.679562 7.238378 7.323277 16 17 16 H 0.000000 17 H 3.574247 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9962454 0.7242129 0.5952308 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.4144246169 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.07D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.019402 -0.028368 0.023945 Rot= 0.999997 0.000714 -0.001409 -0.001601 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.255609242 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004193518 0.004824283 -0.005762881 2 6 -0.006519574 -0.010764403 0.008069496 3 6 0.002242119 0.012913297 -0.001277314 4 6 0.000043159 -0.006848975 -0.000770295 5 6 -0.000427368 0.000032124 -0.000260558 6 6 -0.000025161 0.000027841 0.000187308 7 6 0.000203087 0.000097412 0.000084340 8 6 -0.000301249 -0.000295246 -0.000109509 9 1 0.000031338 -0.000017795 0.000044344 10 1 -0.000027091 -0.000014565 0.000002302 11 8 0.000023596 0.000034671 -0.000156709 12 6 0.000223757 -0.000244618 -0.000005513 13 8 0.000059097 0.000096322 0.000093458 14 1 0.000069705 -0.000006781 0.000080885 15 1 -0.000069189 0.000019913 0.000029380 16 1 -0.000001316 0.000002936 -0.000050101 17 1 0.000281572 0.000143587 -0.000198631 ------------------------------------------------------------------- Cartesian Forces: Max 0.012913297 RMS 0.003191093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009344790 RMS 0.001340570 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 8 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.19D-04 DEPred=-8.13D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.0358D+00 6.7256D-01 Trust test= 1.01D+00 RLast= 2.24D-01 DXMaxT set to 6.73D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.01300 0.01921 0.02082 0.02145 Eigenvalues --- 0.02191 0.02248 0.02274 0.02316 0.02705 Eigenvalues --- 0.04385 0.08142 0.09198 0.09808 0.11904 Eigenvalues --- 0.13674 0.15678 0.15971 0.16849 0.19050 Eigenvalues --- 0.20504 0.22457 0.22657 0.24293 0.24541 Eigenvalues --- 0.24903 0.28101 0.30487 0.32602 0.34301 Eigenvalues --- 0.34537 0.35057 0.35590 0.35790 0.35812 Eigenvalues --- 0.39219 0.41437 0.42156 0.45406 0.45824 Eigenvalues --- 0.47904 0.49123 0.51019 0.972621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.42576495D-06 EMin= 1.33764823D-03 Quartic linear search produced a step of 0.07775. Iteration 1 RMS(Cart)= 0.00437115 RMS(Int)= 0.00004442 Iteration 2 RMS(Cart)= 0.00002388 RMS(Int)= 0.00004103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004103 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28078 0.00010 -0.00024 0.00004 -0.00020 2.28058 R2 2.81781 0.00010 0.00067 0.00018 0.00085 2.81866 R3 2.09895 -0.00013 0.00005 -0.00040 -0.00035 2.09859 R4 2.65991 -0.00026 -0.00017 -0.00037 -0.00055 2.65936 R5 2.63364 0.00000 -0.00017 -0.00005 -0.00022 2.63342 R6 2.59525 -0.00010 0.00019 -0.00046 -0.00027 2.59498 R7 2.04456 0.00005 0.00000 0.00011 0.00012 2.04468 R8 2.62473 0.00016 -0.00009 0.00049 0.00040 2.62512 R9 2.59323 0.00020 -0.00007 0.00052 0.00045 2.59369 R10 2.60114 0.00001 0.00004 -0.00032 -0.00028 2.60085 R11 2.58848 0.00004 0.00022 -0.00005 0.00017 2.58865 R12 2.64554 0.00016 0.00004 0.00063 0.00066 2.64620 R13 2.04422 0.00001 0.00000 0.00001 0.00002 2.04424 R14 2.04829 -0.00001 -0.00001 -0.00005 -0.00005 2.04823 R15 2.71202 -0.00003 -0.00008 -0.00016 -0.00023 2.71179 R16 2.70691 0.00010 0.00007 0.00002 0.00008 2.70700 R17 2.06943 0.00003 0.00001 0.00014 0.00015 2.06958 R18 2.05809 -0.00003 -0.00000 -0.00011 -0.00012 2.05797 A1 2.17257 0.00053 0.00033 0.00078 0.00089 2.17347 A2 2.09585 0.00014 0.00039 0.00025 0.00042 2.09627 A3 2.01093 0.00002 0.00075 -0.00114 -0.00061 2.01032 A4 2.08942 0.00004 -0.00011 0.00008 -0.00006 2.08936 A5 2.07689 -0.00011 0.00006 0.00041 0.00044 2.07732 A6 2.10967 0.00036 0.00037 0.00038 0.00073 2.11040 A7 2.03878 -0.00016 -0.00013 -0.00025 -0.00038 2.03841 A8 2.11729 0.00008 0.00038 -0.00018 0.00020 2.11748 A9 2.12697 0.00008 -0.00024 0.00040 0.00016 2.12712 A10 2.13009 0.00007 -0.00002 0.00036 0.00034 2.13043 A11 2.23914 0.00008 -0.00010 0.00047 0.00037 2.23951 A12 1.91344 -0.00015 0.00013 -0.00078 -0.00065 1.91278 A13 2.12914 0.00001 0.00000 -0.00017 -0.00017 2.12897 A14 1.91497 -0.00002 -0.00006 -0.00009 -0.00014 1.91483 A15 2.23813 0.00003 0.00007 0.00031 0.00038 2.23851 A16 2.03759 -0.00004 0.00011 -0.00009 0.00002 2.03761 A17 2.11961 0.00006 -0.00000 0.00039 0.00039 2.12000 A18 2.12579 -0.00001 -0.00010 -0.00025 -0.00035 2.12544 A19 2.11871 -0.00017 -0.00021 -0.00012 -0.00033 2.11838 A20 2.08555 0.00015 0.00020 0.00053 0.00073 2.08627 A21 2.07873 0.00003 0.00001 -0.00041 -0.00040 2.07833 A22 1.84287 0.00016 -0.00012 0.00043 0.00031 1.84318 A23 1.87583 -0.00014 0.00008 -0.00084 -0.00076 1.87508 A24 1.90706 -0.00000 -0.00000 0.00027 0.00027 1.90733 A25 1.90934 -0.00002 0.00012 -0.00084 -0.00073 1.90862 A26 1.90914 0.00014 -0.00018 0.00152 0.00133 1.91047 A27 1.91096 0.00002 -0.00001 -0.00025 -0.00026 1.91070 A28 1.95001 -0.00001 -0.00001 0.00011 0.00010 1.95011 A29 1.84243 0.00015 -0.00013 0.00055 0.00042 1.84285 D1 1.09955 -0.00934 -0.00000 0.00000 -0.00000 1.09955 D2 -2.16959 -0.00682 0.00254 0.00773 0.01027 -2.15933 D3 -2.13638 -0.00094 0.01044 -0.00134 0.00910 -2.12728 D4 0.87766 0.00159 0.01298 0.00638 0.01937 0.89703 D5 3.06850 0.00142 0.00101 0.00709 0.00810 3.07660 D6 -0.09125 0.00154 0.00128 0.00533 0.00661 -0.08464 D7 0.05691 -0.00112 -0.00155 -0.00079 -0.00234 0.05457 D8 -3.10284 -0.00100 -0.00128 -0.00254 -0.00383 -3.10667 D9 -3.09374 -0.00134 -0.00087 -0.00569 -0.00657 -3.10030 D10 0.06939 -0.00151 -0.00106 -0.00551 -0.00658 0.06281 D11 -0.08123 0.00119 0.00166 0.00210 0.00377 -0.07746 D12 3.08190 0.00102 0.00146 0.00229 0.00376 3.08565 D13 -0.00819 0.00047 0.00059 -0.00008 0.00051 -0.00768 D14 -3.11121 0.00031 0.00042 -0.00197 -0.00155 -3.11276 D15 -3.13152 0.00035 0.00032 0.00169 0.00201 -3.12951 D16 0.04865 0.00019 0.00014 -0.00020 -0.00005 0.04859 D17 -0.01869 0.00016 0.00034 -0.00032 0.00002 -0.01867 D18 -3.11733 -0.00008 0.00008 -0.00162 -0.00155 -3.11888 D19 3.09076 0.00030 0.00048 0.00127 0.00175 3.09252 D20 -0.00788 0.00006 0.00022 -0.00003 0.00019 -0.00769 D21 -3.01935 0.00011 0.00019 0.00332 0.00351 -3.01584 D22 0.15696 -0.00004 0.00003 0.00161 0.00164 0.15859 D23 -0.00314 -0.00014 -0.00029 0.00153 0.00124 -0.00190 D24 -3.12428 -0.00038 -0.00053 -0.00135 -0.00188 -3.12616 D25 3.08698 0.00014 0.00002 0.00308 0.00310 3.09008 D26 -0.03417 -0.00009 -0.00022 0.00020 -0.00002 -0.03419 D27 -0.14449 -0.00006 -0.00038 -0.00155 -0.00193 -0.14642 D28 3.04348 -0.00032 -0.00066 -0.00295 -0.00360 3.03987 D29 0.05230 -0.00054 -0.00071 -0.00243 -0.00313 0.04917 D30 -3.11074 -0.00037 -0.00051 -0.00260 -0.00311 -3.11385 D31 -3.10982 -0.00031 -0.00047 0.00047 0.00000 -3.10982 D32 0.01033 -0.00014 -0.00028 0.00030 0.00003 0.01035 D33 0.23914 0.00002 0.00040 0.00244 0.00284 0.24198 D34 -1.83082 -0.00006 0.00057 0.00096 0.00153 -1.82928 D35 2.31254 -0.00004 0.00051 0.00119 0.00169 2.31423 D36 -0.24363 0.00001 -0.00028 -0.00248 -0.00276 -0.24639 D37 1.82498 0.00001 -0.00033 -0.00181 -0.00213 1.82285 D38 -2.31599 0.00011 -0.00046 -0.00085 -0.00131 -2.31730 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.018864 0.001800 NO RMS Displacement 0.004379 0.001200 NO Predicted change in Energy=-7.623026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.279510 -0.753526 0.318725 2 6 0 -0.003945 0.033503 1.191131 3 6 0 1.212066 -0.048893 2.050964 4 6 0 2.487925 0.057286 1.466730 5 6 0 3.562538 0.052450 2.321644 6 6 0 3.408744 -0.042735 3.698974 7 6 0 2.168249 -0.116206 4.290592 8 6 0 1.059621 -0.088148 3.435591 9 1 0 0.063954 -0.117550 3.862877 10 1 0 2.057691 -0.175920 5.365034 11 8 0 4.636179 0.004785 4.305316 12 6 0 5.595719 -0.066105 3.240641 13 8 0 4.894784 0.173281 2.014515 14 1 0 6.038031 -1.067744 3.218532 15 1 0 6.351110 0.705218 3.383587 16 1 0 2.611732 0.120491 0.393697 17 1 0 -0.716530 0.842792 1.456736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206832 0.000000 3 C 2.392061 1.491571 0.000000 4 C 3.103873 2.507177 1.407274 0.000000 5 C 4.407109 3.741420 2.368176 1.373206 0.000000 6 C 5.053170 4.235746 2.746156 2.416780 1.389155 7 C 4.708867 3.787809 2.436134 2.847189 2.418520 8 C 3.457001 2.486680 1.393547 2.436723 2.743217 9 H 3.617104 2.676874 2.146136 3.412876 3.826798 10 H 5.591187 4.660008 3.422613 3.928901 3.402785 11 O 6.374319 5.588357 4.099944 3.560242 2.256088 12 C 6.597609 5.963778 4.542251 3.580554 2.234376 13 O 5.523404 4.969411 3.689594 2.471132 1.372519 14 H 6.958371 6.467502 5.068650 4.115550 2.861347 15 H 7.448921 6.756093 5.362308 4.361004 3.054499 16 H 3.021392 2.735916 2.175842 1.081999 2.150730 17 H 2.008554 1.110528 2.206285 3.299342 4.436567 6 7 8 9 10 6 C 0.000000 7 C 1.376313 0.000000 8 C 2.364278 1.400310 0.000000 9 H 3.349639 2.147324 1.083877 0.000000 10 H 2.149149 1.081765 2.174074 2.496972 0.000000 11 O 1.369856 2.470938 3.681959 4.595210 2.793610 12 C 2.234608 3.585032 4.540338 5.566888 4.128286 13 O 2.256630 3.563470 4.098326 5.180535 4.404205 14 H 2.862624 4.126736 5.078512 6.083391 4.609331 15 H 3.052281 4.358178 5.350886 6.358851 4.809988 16 H 3.403928 3.929184 3.421359 4.310805 5.010889 17 H 4.778042 4.156004 2.817310 2.705721 4.899885 11 12 13 14 15 11 O 0.000000 12 C 1.435017 0.000000 13 O 2.311501 1.432480 0.000000 14 H 2.072826 1.095175 2.072875 0.000000 15 H 2.069101 1.089031 2.068381 1.807943 0.000000 16 H 4.405966 4.128448 2.800386 4.596859 4.823307 17 H 6.121125 6.622152 5.678575 7.237277 7.326883 16 17 16 H 0.000000 17 H 3.567787 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9946110 0.7242451 0.5954546 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.4063294070 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.07D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.001468 -0.005465 0.002686 Rot= 1.000000 0.000341 -0.000145 -0.000264 Ang= 0.05 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(RB3LYP) = -534.255616901 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004138772 0.004532509 -0.005450236 2 6 -0.005967028 -0.009691184 0.007608632 3 6 0.001777986 0.011850198 -0.001294689 4 6 0.000141841 -0.006693396 -0.000858313 5 6 -0.000035120 0.000008141 0.000040951 6 6 0.000045263 0.000030545 0.000014731 7 6 0.000018000 -0.000019950 0.000009572 8 6 -0.000085526 -0.000035755 0.000004609 9 1 0.000007963 0.000000233 -0.000002091 10 1 -0.000004705 0.000014804 -0.000002001 11 8 -0.000056156 -0.000022814 0.000005413 12 6 -0.000026245 0.000023120 0.000031896 13 8 0.000067066 -0.000005797 -0.000060199 14 1 -0.000015774 0.000004426 -0.000021147 15 1 0.000005767 0.000000027 -0.000014050 16 1 0.000005426 0.000014981 -0.000000719 17 1 -0.000017530 -0.000010088 -0.000012360 ------------------------------------------------------------------- Cartesian Forces: Max 0.011850198 RMS 0.002956046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008868291 RMS 0.001268940 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 8 out of 41 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 1 2 3 DE= -7.66D-06 DEPred=-7.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 1.1311D+00 9.1135D-02 Trust test= 1.00D+00 RLast= 3.04D-02 DXMaxT set to 6.73D-01 ITU= 1 1 0 Eigenvalues --- 0.00134 0.01245 0.01916 0.02083 0.02142 Eigenvalues --- 0.02193 0.02248 0.02273 0.02339 0.02686 Eigenvalues --- 0.04424 0.08193 0.09248 0.09809 0.11898 Eigenvalues --- 0.13696 0.15679 0.15971 0.16893 0.19068 Eigenvalues --- 0.20499 0.22463 0.22798 0.24138 0.24870 Eigenvalues --- 0.24908 0.28100 0.30532 0.32616 0.34298 Eigenvalues --- 0.34564 0.35068 0.35602 0.35789 0.35812 Eigenvalues --- 0.39228 0.41397 0.42121 0.45341 0.45764 Eigenvalues --- 0.47900 0.49127 0.51070 0.972271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.23127206D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01082 -0.01082 Iteration 1 RMS(Cart)= 0.00027014 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28058 0.00004 -0.00000 0.00004 0.00004 2.28062 R2 2.81866 -0.00002 0.00001 -0.00005 -0.00004 2.81862 R3 2.09859 0.00000 -0.00000 -0.00001 -0.00001 2.09858 R4 2.65936 -0.00008 -0.00001 -0.00009 -0.00010 2.65926 R5 2.63342 -0.00004 -0.00000 0.00005 0.00005 2.63347 R6 2.59498 -0.00000 -0.00000 0.00001 0.00000 2.59499 R7 2.04468 0.00000 0.00000 0.00001 0.00001 2.04469 R8 2.62512 0.00006 0.00000 -0.00001 -0.00000 2.62512 R9 2.59369 0.00003 0.00000 0.00008 0.00008 2.59377 R10 2.60085 0.00006 -0.00000 0.00003 0.00003 2.60088 R11 2.58865 -0.00005 0.00000 -0.00008 -0.00008 2.58858 R12 2.64620 0.00000 0.00001 -0.00000 0.00000 2.64621 R13 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R14 2.04823 -0.00001 -0.00000 -0.00002 -0.00002 2.04821 R15 2.71179 0.00003 -0.00000 0.00002 0.00002 2.71181 R16 2.70700 -0.00002 0.00000 0.00002 0.00002 2.70702 R17 2.06958 -0.00001 0.00000 -0.00002 -0.00001 2.06957 R18 2.05797 0.00000 -0.00000 -0.00001 -0.00002 2.05796 A1 2.17347 0.00017 0.00001 -0.00009 -0.00008 2.17339 A2 2.09627 0.00018 0.00000 -0.00010 -0.00010 2.09617 A3 2.01032 0.00022 -0.00001 0.00018 0.00017 2.01049 A4 2.08936 0.00005 -0.00000 0.00021 0.00021 2.08958 A5 2.07732 -0.00009 0.00000 -0.00035 -0.00034 2.07698 A6 2.11040 0.00028 0.00001 0.00014 0.00015 2.11055 A7 2.03841 -0.00013 -0.00000 -0.00005 -0.00006 2.03835 A8 2.11748 0.00008 0.00000 0.00008 0.00008 2.11757 A9 2.12712 0.00005 0.00000 -0.00001 -0.00001 2.12711 A10 2.13043 -0.00000 0.00000 -0.00001 -0.00000 2.13042 A11 2.23951 -0.00002 0.00000 -0.00009 -0.00008 2.23942 A12 1.91278 0.00003 -0.00001 0.00009 0.00008 1.91287 A13 2.12897 0.00005 -0.00000 0.00005 0.00004 2.12902 A14 1.91483 -0.00001 -0.00000 0.00001 0.00001 1.91484 A15 2.23851 -0.00003 0.00000 -0.00005 -0.00004 2.23847 A16 2.03761 -0.00001 0.00000 -0.00001 -0.00001 2.03760 A17 2.12000 0.00001 0.00000 0.00001 0.00001 2.12001 A18 2.12544 -0.00000 -0.00000 0.00000 -0.00000 2.12543 A19 2.11838 -0.00013 -0.00000 -0.00008 -0.00009 2.11830 A20 2.08627 0.00007 0.00001 0.00004 0.00005 2.08632 A21 2.07833 0.00006 -0.00000 0.00005 0.00005 2.07838 A22 1.84318 -0.00001 0.00000 -0.00012 -0.00012 1.84306 A23 1.87508 0.00006 -0.00001 0.00013 0.00012 1.87520 A24 1.90733 -0.00004 0.00000 0.00001 0.00001 1.90734 A25 1.90862 0.00003 -0.00001 0.00015 0.00014 1.90876 A26 1.91047 -0.00005 0.00001 -0.00027 -0.00025 1.91022 A27 1.91070 -0.00001 -0.00000 -0.00007 -0.00007 1.91063 A28 1.95011 0.00001 0.00000 0.00005 0.00006 1.95017 A29 1.84285 -0.00005 0.00000 -0.00024 -0.00024 1.84261 D1 1.09955 -0.00887 -0.00000 0.00000 0.00000 1.09955 D2 -2.15933 -0.00654 0.00011 0.00010 0.00021 -2.15911 D3 -2.12728 -0.00118 0.00010 -0.00019 -0.00009 -2.12736 D4 0.89703 0.00115 0.00021 -0.00008 0.00013 0.89715 D5 3.07660 0.00124 0.00009 -0.00062 -0.00054 3.07606 D6 -0.08464 0.00142 0.00007 0.00016 0.00023 -0.08440 D7 0.05457 -0.00110 -0.00003 -0.00069 -0.00072 0.05385 D8 -3.10667 -0.00092 -0.00004 0.00009 0.00005 -3.10662 D9 -3.10030 -0.00122 -0.00007 0.00042 0.00035 -3.09995 D10 0.06281 -0.00138 -0.00007 0.00006 -0.00001 0.06280 D11 -0.07746 0.00112 0.00004 0.00053 0.00057 -0.07689 D12 3.08565 0.00096 0.00004 0.00017 0.00021 3.08586 D13 -0.00768 0.00049 0.00001 0.00038 0.00039 -0.00729 D14 -3.11276 0.00035 -0.00002 0.00045 0.00044 -3.11233 D15 -3.12951 0.00030 0.00002 -0.00041 -0.00039 -3.12990 D16 0.04859 0.00017 -0.00000 -0.00034 -0.00034 0.04825 D17 -0.01867 0.00016 0.00000 0.00012 0.00012 -0.01855 D18 -3.11888 -0.00006 -0.00002 -0.00005 -0.00007 -3.11895 D19 3.09252 0.00027 0.00002 0.00006 0.00008 3.09259 D20 -0.00769 0.00005 0.00000 -0.00012 -0.00011 -0.00781 D21 -3.01584 0.00004 0.00004 0.00029 0.00032 -3.01552 D22 0.15859 -0.00008 0.00002 0.00035 0.00037 0.15896 D23 -0.00190 -0.00019 0.00001 -0.00031 -0.00029 -0.00219 D24 -3.12616 -0.00034 -0.00002 0.00016 0.00014 -3.12602 D25 3.09008 0.00008 0.00003 -0.00009 -0.00006 3.09001 D26 -0.03419 -0.00008 -0.00000 0.00037 0.00037 -0.03382 D27 -0.14642 -0.00000 -0.00002 -0.00018 -0.00020 -0.14662 D28 3.03987 -0.00024 -0.00004 -0.00037 -0.00041 3.03947 D29 0.04917 -0.00046 -0.00003 -0.00002 -0.00005 0.04911 D30 -3.11385 -0.00029 -0.00003 0.00033 0.00030 -3.11355 D31 -3.10982 -0.00030 0.00000 -0.00049 -0.00049 -3.11030 D32 0.01035 -0.00014 0.00000 -0.00013 -0.00013 0.01022 D33 0.24198 -0.00003 0.00003 0.00042 0.00045 0.24243 D34 -1.82928 0.00001 0.00002 0.00066 0.00068 -1.82860 D35 2.31423 0.00001 0.00002 0.00049 0.00051 2.31474 D36 -0.24639 0.00007 -0.00003 -0.00047 -0.00050 -0.24689 D37 1.82285 0.00004 -0.00002 -0.00053 -0.00056 1.82229 D38 -2.31730 0.00000 -0.00001 -0.00069 -0.00070 -2.31800 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001056 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-8.699580D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2068 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4916 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1105 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4073 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3935 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3732 -DE/DX = 0.0 ! ! R7 R(4,16) 1.082 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3892 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3725 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3763 -DE/DX = 0.0001 ! ! R11 R(6,11) 1.3699 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4003 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0839 -DE/DX = 0.0 ! ! R15 R(11,12) 1.435 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4325 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0952 -DE/DX = 0.0 ! ! R18 R(12,15) 1.089 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.5305 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.1075 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 115.1826 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.7118 -DE/DX = 0.0001 ! ! A5 A(2,3,8) 119.0219 -DE/DX = -0.0001 ! ! A6 A(4,3,8) 120.9172 -DE/DX = 0.0003 ! ! A7 A(3,4,5) 116.7921 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.3228 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 121.8752 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 122.0644 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.3142 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.5944 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.9812 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.7117 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.2572 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.7465 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4672 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.7786 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3744 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.5347 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.0796 -DE/DX = 0.0001 ! ! A22 A(6,11,12) 105.6064 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.434 -DE/DX = 0.0001 ! ! A24 A(11,12,14) 109.2817 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3558 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.462 -DE/DX = -0.0001 ! ! A27 A(13,12,15) 109.4751 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7331 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.5876 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 62.9998 -DE/DX = -0.0089 ! ! D2 D(1,2,3,8) -123.7204 -DE/DX = -0.0065 ! ! D3 D(17,2,3,4) -121.884 -DE/DX = -0.0012 ! ! D4 D(17,2,3,8) 51.3959 -DE/DX = 0.0012 ! ! D5 D(2,3,4,5) 176.2762 -DE/DX = 0.0012 ! ! D6 D(2,3,4,16) -4.8494 -DE/DX = 0.0014 ! ! D7 D(8,3,4,5) 3.1264 -DE/DX = -0.0011 ! ! D8 D(8,3,4,16) -177.9992 -DE/DX = -0.0009 ! ! D9 D(2,3,8,7) -177.6343 -DE/DX = -0.0012 ! ! D10 D(2,3,8,9) 3.5987 -DE/DX = -0.0014 ! ! D11 D(4,3,8,7) -4.4381 -DE/DX = 0.0011 ! ! D12 D(4,3,8,9) 176.7949 -DE/DX = 0.001 ! ! D13 D(3,4,5,6) -0.4401 -DE/DX = 0.0005 ! ! D14 D(3,4,5,13) -178.3482 -DE/DX = 0.0003 ! ! D15 D(16,4,5,6) -179.3077 -DE/DX = 0.0003 ! ! D16 D(16,4,5,13) 2.7841 -DE/DX = 0.0002 ! ! D17 D(4,5,6,7) -1.0698 -DE/DX = 0.0002 ! ! D18 D(4,5,6,11) -178.6986 -DE/DX = -0.0001 ! ! D19 D(13,5,6,7) 177.1882 -DE/DX = 0.0003 ! ! D20 D(13,5,6,11) -0.4407 -DE/DX = 0.0001 ! ! D21 D(4,5,13,12) -172.795 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 9.0867 -DE/DX = -0.0001 ! ! D23 D(5,6,7,8) -0.1087 -DE/DX = -0.0002 ! ! D24 D(5,6,7,10) -179.1156 -DE/DX = -0.0003 ! ! D25 D(11,6,7,8) 177.0483 -DE/DX = 0.0001 ! ! D26 D(11,6,7,10) -1.9587 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -8.3895 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.1719 -DE/DX = -0.0002 ! ! D29 D(6,7,8,3) 2.8171 -DE/DX = -0.0005 ! ! D30 D(6,7,8,9) -178.4104 -DE/DX = -0.0003 ! ! D31 D(10,7,8,3) -178.1793 -DE/DX = -0.0003 ! ! D32 D(10,7,8,9) 0.5932 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 13.8646 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -104.8102 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 132.5958 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -14.1171 -DE/DX = 0.0001 ! ! D37 D(14,12,13,5) 104.4415 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -132.7714 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01383855 RMS(Int)= 0.01112520 Iteration 2 RMS(Cart)= 0.00043454 RMS(Int)= 0.01111598 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.01111598 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01111598 Iteration 1 RMS(Cart)= 0.00596753 RMS(Int)= 0.00473979 Iteration 2 RMS(Cart)= 0.00256214 RMS(Int)= 0.00528761 Iteration 3 RMS(Cart)= 0.00109705 RMS(Int)= 0.00580134 Iteration 4 RMS(Cart)= 0.00046925 RMS(Int)= 0.00605815 Iteration 5 RMS(Cart)= 0.00020064 RMS(Int)= 0.00617370 Iteration 6 RMS(Cart)= 0.00008577 RMS(Int)= 0.00622407 Iteration 7 RMS(Cart)= 0.00003666 RMS(Int)= 0.00624577 Iteration 8 RMS(Cart)= 0.00001567 RMS(Int)= 0.00625508 Iteration 9 RMS(Cart)= 0.00000670 RMS(Int)= 0.00625906 Iteration 10 RMS(Cart)= 0.00000286 RMS(Int)= 0.00626077 Iteration 11 RMS(Cart)= 0.00000122 RMS(Int)= 0.00626150 Iteration 12 RMS(Cart)= 0.00000052 RMS(Int)= 0.00626181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.345721 -0.791350 0.384343 2 6 0 0.004907 0.051089 1.174898 3 6 0 1.217136 -0.061460 2.036650 4 6 0 2.496320 0.059960 1.461445 5 6 0 3.567574 0.053643 2.320469 6 6 0 3.408867 -0.047843 3.696191 7 6 0 2.166212 -0.123297 4.281695 8 6 0 1.061416 -0.094149 3.421699 9 1 0 0.064230 -0.119791 3.845642 10 1 0 2.050792 -0.182249 5.355667 11 8 0 4.633488 0.000718 4.307892 12 6 0 5.597454 -0.062695 3.246867 13 8 0 4.900622 0.181265 2.019168 14 1 0 6.042692 -1.062945 3.221238 15 1 0 6.350057 0.710041 3.396682 16 1 0 2.625143 0.133665 0.389665 17 1 0 -0.692833 0.868378 1.455074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207320 0.000000 3 C 2.388594 1.491571 0.000000 4 C 3.156275 2.507853 1.407805 0.000000 5 C 4.447075 3.742317 2.370308 1.373153 0.000000 6 C 5.061429 4.237174 2.749171 2.416289 1.388559 7 C 4.684598 3.788646 2.438195 2.845412 2.416926 8 C 3.419306 2.487050 1.394158 2.434193 2.741419 9 H 3.549597 2.676862 2.145937 3.410538 3.824873 10 H 5.552327 4.660357 3.424244 3.927102 3.401279 11 O 6.388594 5.589450 4.102910 3.559953 2.255842 12 C 6.636739 5.965115 4.544427 3.580477 2.234314 13 O 5.580568 4.969685 3.691516 2.471121 1.372620 14 H 6.995252 6.471741 5.068749 4.115160 2.860833 15 H 7.494118 6.755107 5.365797 4.361082 3.054718 16 H 3.111545 2.736613 2.175573 1.082007 2.150020 17 H 2.005405 1.110540 2.202455 3.290026 4.423095 6 7 8 9 10 6 C 0.000000 7 C 1.375754 0.000000 8 C 2.363899 1.400364 0.000000 9 H 3.348747 2.146738 1.083866 0.000000 10 H 2.148556 1.081764 2.174135 2.496099 0.000000 11 O 1.369757 2.470530 3.681581 4.594162 2.793140 12 C 2.234285 3.584406 4.539516 5.565821 4.127971 13 O 2.256153 3.562132 4.096639 5.178545 4.402942 14 H 2.862350 4.127300 5.078569 6.084524 4.611581 15 H 3.051999 4.356864 5.349493 6.356242 4.808065 16 H 3.402981 3.927410 3.419119 4.308863 5.009078 17 H 4.762982 4.140935 2.805612 2.695262 4.883229 11 12 13 14 15 11 O 0.000000 12 C 1.434930 0.000000 13 O 2.311323 1.432598 0.000000 14 H 2.073174 1.095168 2.073006 0.000000 15 H 2.068829 1.089025 2.068335 1.807964 0.000000 16 H 4.404955 4.127565 2.799170 4.596664 4.821758 17 H 6.104187 6.606446 5.663662 7.226108 7.307340 16 17 16 H 0.000000 17 H 3.561442 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0319522 0.7188572 0.5942589 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.2435030301 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.07D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.023358 -0.026080 0.021761 Rot= 0.999997 0.001851 -0.001659 -0.000161 Ang= 0.29 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(RB3LYP) = -534.252493394 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.006175978 0.006798742 -0.009382591 2 6 -0.014301496 -0.018363333 0.017874815 3 6 0.007100991 0.016936792 -0.002490788 4 6 -0.000459663 -0.007360324 -0.001122218 5 6 0.000362713 -0.000100072 0.000178993 6 6 0.000065125 0.000095932 -0.000165995 7 6 -0.000094073 0.000083958 -0.000238250 8 6 -0.001476184 -0.001346476 -0.000704822 9 1 -0.000018859 -0.000132539 0.000093641 10 1 -0.000133167 0.000003254 -0.000027177 11 8 0.000374562 -0.000079930 0.000156796 12 6 -0.000118934 0.000154611 0.000072971 13 8 0.000137325 -0.000061114 -0.000162651 14 1 -0.000031931 -0.000029764 -0.000006310 15 1 0.000036758 -0.000016632 -0.000039513 16 1 0.000288925 0.000001051 -0.000061920 17 1 0.002091930 0.003415845 -0.003974980 ------------------------------------------------------------------- Cartesian Forces: Max 0.018363333 RMS 0.005368394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013936188 RMS 0.002208832 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 9 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00134 0.01251 0.01917 0.02083 0.02144 Eigenvalues --- 0.02193 0.02249 0.02274 0.02342 0.02692 Eigenvalues --- 0.04455 0.08195 0.09247 0.09809 0.11896 Eigenvalues --- 0.13695 0.15678 0.15970 0.16886 0.19065 Eigenvalues --- 0.20464 0.22485 0.22803 0.24059 0.24870 Eigenvalues --- 0.24900 0.28097 0.30523 0.32615 0.34297 Eigenvalues --- 0.34564 0.35067 0.35602 0.35789 0.35812 Eigenvalues --- 0.39224 0.41395 0.42109 0.45340 0.45758 Eigenvalues --- 0.47897 0.49125 0.51069 0.972261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74094408D-03 EMin= 1.33769017D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03115324 RMS(Int)= 0.00232568 Iteration 2 RMS(Cart)= 0.00216249 RMS(Int)= 0.00056506 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00056503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056503 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000531 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28150 -0.00039 0.00000 -0.00292 -0.00292 2.27858 R2 2.81866 0.00168 0.00000 0.00889 0.00889 2.82756 R3 2.09862 0.00020 0.00000 0.00000 0.00000 2.09862 R4 2.66037 -0.00014 0.00000 -0.00358 -0.00356 2.65680 R5 2.63458 -0.00082 0.00000 -0.00198 -0.00197 2.63261 R6 2.59488 0.00029 0.00000 0.00204 0.00205 2.59693 R7 2.04470 0.00010 0.00000 0.00025 0.00025 2.04495 R8 2.62400 0.00005 0.00000 -0.00079 -0.00081 2.62319 R9 2.59388 0.00007 0.00000 0.00015 0.00015 2.59403 R10 2.59980 0.00056 0.00000 0.00030 0.00028 2.60008 R11 2.58847 0.00035 0.00000 0.00217 0.00216 2.59063 R12 2.64630 0.00004 0.00000 0.00132 0.00131 2.64762 R13 2.04424 -0.00001 0.00000 0.00004 0.00004 2.04427 R14 2.04821 0.00006 0.00000 -0.00038 -0.00038 2.04782 R15 2.71163 0.00003 0.00000 -0.00098 -0.00098 2.71065 R16 2.70722 0.00002 0.00000 0.00120 0.00120 2.70842 R17 2.06957 0.00001 0.00000 0.00010 0.00010 2.06967 R18 2.05796 0.00001 0.00000 -0.00010 -0.00010 2.05786 A1 2.16722 0.00265 0.00000 0.00627 0.00329 2.17051 A2 2.09007 -0.00049 0.00000 0.00819 0.00520 2.09527 A3 2.00468 0.00130 0.00000 0.01307 0.01008 2.01476 A4 2.08967 0.00120 0.00000 0.00201 0.00171 2.09138 A5 2.07712 -0.00182 0.00000 -0.00207 -0.00238 2.07474 A6 2.10531 0.00105 0.00000 0.00631 0.00604 2.11135 A7 2.04077 -0.00032 0.00000 -0.00219 -0.00219 2.03858 A8 2.11622 0.00046 0.00000 0.00532 0.00531 2.12153 A9 2.12598 -0.00013 0.00000 -0.00298 -0.00299 2.12299 A10 2.13054 -0.00022 0.00000 0.00016 0.00014 2.13068 A11 2.23941 0.00008 0.00000 -0.00158 -0.00157 2.23785 A12 1.91269 0.00014 0.00000 0.00154 0.00154 1.91424 A13 2.12810 -0.00002 0.00000 0.00003 -0.00002 2.12808 A14 1.91524 -0.00010 0.00000 -0.00055 -0.00055 1.91469 A15 2.23882 0.00014 0.00000 0.00085 0.00087 2.23969 A16 2.03768 0.00025 0.00000 0.00131 0.00127 2.03894 A17 2.11986 0.00003 0.00000 0.00043 0.00044 2.12030 A18 2.12546 -0.00027 0.00000 -0.00166 -0.00164 2.12382 A19 2.12055 -0.00062 0.00000 -0.00336 -0.00336 2.11719 A20 2.08507 0.00041 0.00000 0.00346 0.00346 2.08853 A21 2.07732 0.00022 0.00000 0.00001 0.00001 2.07733 A22 1.84297 -0.00007 0.00000 -0.00152 -0.00154 1.84144 A23 1.87484 0.00016 0.00000 0.00138 0.00138 1.87621 A24 1.90793 -0.00011 0.00000 0.00046 0.00046 1.90839 A25 1.90835 0.00007 0.00000 0.00169 0.00169 1.91004 A26 1.91052 -0.00009 0.00000 -0.00266 -0.00266 1.90786 A27 1.91050 -0.00003 0.00000 -0.00104 -0.00104 1.90946 A28 1.95016 0.00000 0.00000 0.00022 0.00022 1.95038 A29 1.84257 -0.00009 0.00000 -0.00231 -0.00231 1.84026 D1 1.25663 -0.01394 0.00000 0.00000 0.00000 1.25664 D2 -2.04334 -0.01079 0.00000 0.04491 0.04481 -1.99854 D3 -2.10625 0.00378 0.00000 0.14266 0.14281 -1.96344 D4 0.87696 0.00693 0.00000 0.18756 0.18761 1.06457 D5 3.05368 0.00154 0.00000 0.01703 0.01709 3.07077 D6 -0.10964 0.00174 0.00000 0.02458 0.02464 -0.08500 D7 0.07307 -0.00139 0.00000 -0.02783 -0.02789 0.04519 D8 -3.09024 -0.00119 0.00000 -0.02029 -0.02034 -3.11058 D9 -3.07827 -0.00167 0.00000 -0.01396 -0.01394 -3.09221 D10 0.08730 -0.00185 0.00000 -0.01965 -0.01963 0.06767 D11 -0.09653 0.00151 0.00000 0.03095 0.03098 -0.06554 D12 3.06904 0.00134 0.00000 0.02526 0.02529 3.09434 D13 -0.01577 0.00057 0.00000 0.01023 0.01019 -0.00558 D14 -3.11840 0.00041 0.00000 0.00587 0.00585 -3.11255 D15 -3.13551 0.00037 0.00000 0.00253 0.00253 -3.13298 D16 0.04505 0.00021 0.00000 -0.00183 -0.00182 0.04323 D17 -0.02136 0.00027 0.00000 0.00584 0.00583 -0.01553 D18 -3.11798 -0.00006 0.00000 -0.00139 -0.00138 -3.11936 D19 3.08778 0.00040 0.00000 0.00941 0.00939 3.09718 D20 -0.00884 0.00007 0.00000 0.00218 0.00218 -0.00666 D21 -3.01633 0.00001 0.00000 0.00511 0.00510 -3.01123 D22 0.16031 -0.00013 0.00000 0.00121 0.00120 0.16151 D23 0.00099 -0.00022 0.00000 -0.00392 -0.00390 -0.00291 D24 -3.11993 -0.00051 0.00000 -0.00803 -0.00799 -3.12793 D25 3.08865 0.00017 0.00000 0.00470 0.00471 3.09336 D26 -0.03227 -0.00012 0.00000 0.00060 0.00062 -0.03165 D27 -0.14639 0.00001 0.00000 -0.00475 -0.00475 -0.15114 D28 3.04382 -0.00034 0.00000 -0.01253 -0.01252 3.03131 D29 0.05724 -0.00070 0.00000 -0.01454 -0.01449 0.04275 D30 -3.10823 -0.00052 0.00000 -0.00883 -0.00879 -3.11701 D31 -3.10509 -0.00041 0.00000 -0.01040 -0.01037 -3.11546 D32 0.01262 -0.00023 0.00000 -0.00468 -0.00466 0.00796 D33 0.24295 -0.00007 0.00000 0.00570 0.00570 0.24866 D34 -1.82857 0.00001 0.00000 0.00783 0.00783 -1.82073 D35 2.31468 0.00003 0.00000 0.00618 0.00618 2.32085 D36 -0.24803 0.00011 0.00000 -0.00432 -0.00433 -0.25236 D37 1.82181 0.00003 0.00000 -0.00444 -0.00444 1.81736 D38 -2.31837 -0.00004 0.00000 -0.00656 -0.00656 -2.32493 Item Value Threshold Converged? Maximum Force 0.005699 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.193152 0.001800 NO RMS Displacement 0.031312 0.001200 NO Predicted change in Energy=-9.258455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.360394 -0.820421 0.419512 2 6 0 -0.007155 0.037541 1.189586 3 6 0 1.213999 -0.050424 2.049755 4 6 0 2.488807 0.064209 1.468091 5 6 0 3.563377 0.060557 2.324718 6 6 0 3.409237 -0.043890 3.700307 7 6 0 2.168731 -0.131979 4.288941 8 6 0 1.059707 -0.107858 3.433109 9 1 0 0.064820 -0.151805 3.860418 10 1 0 2.056471 -0.200561 5.362696 11 8 0 4.636976 0.006715 4.308147 12 6 0 5.595302 -0.058915 3.242856 13 8 0 4.894986 0.189403 2.017270 14 1 0 6.035242 -1.061413 3.211932 15 1 0 6.352692 0.709781 3.388898 16 1 0 2.617616 0.138091 0.396187 17 1 0 -0.642058 0.933946 1.352863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205774 0.000000 3 C 2.393595 1.496278 0.000000 4 C 3.162283 2.511594 1.405919 0.000000 5 C 4.449934 3.746700 2.368016 1.374236 0.000000 6 C 5.057344 4.240529 2.746531 2.416953 1.388133 7 C 4.673639 3.790676 2.435594 2.845722 2.416668 8 C 3.406787 2.488520 1.393116 2.435822 2.743221 9 H 3.530961 2.678502 2.146949 3.412565 3.826666 10 H 5.537195 4.661555 3.421678 3.927464 3.401215 11 O 6.385870 5.594133 4.101264 3.561440 2.255993 12 C 6.634868 5.967642 4.540856 3.579841 2.232928 13 O 5.584944 4.973843 3.688935 2.471228 1.372701 14 H 6.982825 6.465922 5.061337 4.109161 2.855885 15 H 7.498286 6.762880 5.364456 4.363012 3.055201 16 H 3.128551 2.743906 2.177146 1.082141 2.149350 17 H 2.007057 1.110541 2.213502 3.251467 4.403748 6 7 8 9 10 6 C 0.000000 7 C 1.375902 0.000000 8 C 2.365540 1.401059 0.000000 9 H 3.349986 2.147199 1.083662 0.000000 10 H 2.148968 1.081784 2.173808 2.495173 0.000000 11 O 1.370902 2.472213 3.684518 4.596760 2.795362 12 C 2.233465 3.583437 4.539847 5.565630 4.127604 13 O 2.257097 3.563179 4.099065 5.181131 4.404671 14 H 2.858280 4.119916 5.070911 6.074031 4.604072 15 H 3.054329 4.361671 5.355949 6.364118 4.814782 16 H 3.402497 3.927846 3.422056 4.312969 5.009570 17 H 4.783267 4.202057 2.882496 2.822475 4.964668 11 12 13 14 15 11 O 0.000000 12 C 1.434413 0.000000 13 O 2.312587 1.433236 0.000000 14 H 2.073097 1.095220 2.071700 0.000000 15 H 2.069542 1.088973 2.068107 1.808099 0.000000 16 H 4.404373 4.124190 2.795882 4.587744 4.820160 17 H 6.120593 6.592610 5.626245 7.212761 7.288499 16 17 16 H 0.000000 17 H 3.489139 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0309064 0.7182823 0.5946002 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.1405139774 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.08D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.024097 -0.025343 0.030503 Rot= 0.999997 0.000719 -0.001796 -0.001501 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.253409268 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003519021 0.003046189 -0.005133412 2 6 -0.005196922 -0.007721076 0.006923405 3 6 0.000916943 0.010001474 -0.000654996 4 6 0.000314489 -0.005167466 -0.000887054 5 6 -0.000077551 -0.000053541 -0.000425893 6 6 -0.000134030 -0.000155120 0.000118912 7 6 -0.000058650 0.000131313 -0.000020277 8 6 0.000353287 -0.000106686 -0.000036216 9 1 -0.000033523 -0.000044152 -0.000032021 10 1 0.000023441 -0.000051505 0.000012850 11 8 0.000223240 0.000095567 -0.000158370 12 6 0.000293793 -0.000095500 -0.000200200 13 8 -0.000367010 -0.000040406 0.000398425 14 1 0.000058922 -0.000025324 0.000159858 15 1 -0.000024807 -0.000006864 0.000110722 16 1 -0.000039337 -0.000018550 -0.000000182 17 1 0.000228693 0.000211646 -0.000175553 ------------------------------------------------------------------- Cartesian Forces: Max 0.010001474 RMS 0.002475601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007532429 RMS 0.001086800 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 9 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.16D-04 DEPred=-9.26D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.1311D+00 7.5588D-01 Trust test= 9.89D-01 RLast= 2.52D-01 DXMaxT set to 7.56D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.01230 0.01920 0.02085 0.02143 Eigenvalues --- 0.02194 0.02248 0.02273 0.02373 0.02685 Eigenvalues --- 0.04358 0.08187 0.09250 0.09809 0.11904 Eigenvalues --- 0.13698 0.15683 0.15972 0.16910 0.19068 Eigenvalues --- 0.20547 0.22468 0.22777 0.24216 0.24884 Eigenvalues --- 0.24958 0.28097 0.30579 0.32617 0.34305 Eigenvalues --- 0.34560 0.35068 0.35599 0.35789 0.35812 Eigenvalues --- 0.39228 0.41403 0.42117 0.45337 0.45766 Eigenvalues --- 0.47900 0.49127 0.51065 0.972311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60849158D-05 EMin= 1.34382271D-03 Quartic linear search produced a step of 0.07044. Iteration 1 RMS(Cart)= 0.00533926 RMS(Int)= 0.00004928 Iteration 2 RMS(Cart)= 0.00003497 RMS(Int)= 0.00004263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004263 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27858 0.00008 -0.00021 -0.00002 -0.00022 2.27836 R2 2.82756 -0.00001 0.00063 -0.00010 0.00052 2.82808 R3 2.09862 0.00001 0.00000 0.00015 0.00015 2.09877 R4 2.65680 0.00013 -0.00025 0.00065 0.00040 2.65720 R5 2.63261 -0.00009 -0.00014 -0.00048 -0.00061 2.63200 R6 2.59693 -0.00005 0.00014 -0.00035 -0.00020 2.59672 R7 2.04495 -0.00001 0.00002 -0.00006 -0.00004 2.04491 R8 2.62319 0.00012 -0.00006 0.00049 0.00043 2.62362 R9 2.59403 -0.00013 0.00001 -0.00028 -0.00027 2.59376 R10 2.60008 0.00001 0.00002 -0.00029 -0.00028 2.59980 R11 2.59063 0.00023 0.00015 0.00019 0.00034 2.59097 R12 2.64762 -0.00000 0.00009 0.00027 0.00036 2.64798 R13 2.04427 0.00001 0.00000 0.00003 0.00003 2.04430 R14 2.04782 0.00002 -0.00003 0.00004 0.00001 2.04784 R15 2.71065 -0.00011 -0.00007 -0.00027 -0.00034 2.71031 R16 2.70842 0.00006 0.00008 -0.00018 -0.00010 2.70833 R17 2.06967 0.00004 0.00001 0.00005 0.00006 2.06973 R18 2.05786 -0.00001 -0.00001 0.00010 0.00009 2.05795 A1 2.17051 0.00061 0.00023 0.00141 0.00142 2.17192 A2 2.09527 0.00002 0.00037 0.00004 0.00019 2.09546 A3 2.01476 -0.00016 0.00071 -0.00148 -0.00099 2.01377 A4 2.09138 -0.00040 0.00012 -0.00178 -0.00171 2.08967 A5 2.07474 0.00049 -0.00017 0.00292 0.00271 2.07744 A6 2.11135 0.00011 0.00043 -0.00027 0.00013 2.11148 A7 2.03858 -0.00012 -0.00015 -0.00017 -0.00032 2.03826 A8 2.12153 0.00002 0.00037 -0.00042 -0.00005 2.12147 A9 2.12299 0.00009 -0.00021 0.00052 0.00030 2.12329 A10 2.13068 0.00006 0.00001 0.00035 0.00036 2.13104 A11 2.23785 0.00015 -0.00011 0.00057 0.00046 2.23831 A12 1.91424 -0.00020 0.00011 -0.00088 -0.00077 1.91346 A13 2.12808 -0.00001 -0.00000 -0.00029 -0.00030 2.12778 A14 1.91469 -0.00004 -0.00004 -0.00008 -0.00011 1.91458 A15 2.23969 0.00006 0.00006 0.00036 0.00043 2.24011 A16 2.03894 -0.00001 0.00009 -0.00001 0.00007 2.03901 A17 2.12030 -0.00001 0.00003 0.00009 0.00012 2.12042 A18 2.12382 0.00003 -0.00012 -0.00001 -0.00013 2.12369 A19 2.11719 0.00001 -0.00024 0.00038 0.00015 2.11734 A20 2.08853 -0.00004 0.00024 -0.00036 -0.00012 2.08840 A21 2.07733 0.00003 0.00000 -0.00006 -0.00006 2.07727 A22 1.84144 0.00015 -0.00011 0.00092 0.00081 1.84225 A23 1.87621 -0.00026 0.00010 -0.00096 -0.00086 1.87535 A24 1.90839 -0.00005 0.00003 -0.00061 -0.00058 1.90781 A25 1.91004 -0.00003 0.00012 -0.00077 -0.00065 1.90938 A26 1.90786 0.00022 -0.00019 0.00162 0.00144 1.90930 A27 1.90946 0.00015 -0.00007 0.00089 0.00082 1.91027 A28 1.95038 -0.00003 0.00002 -0.00020 -0.00019 1.95019 A29 1.84026 0.00036 -0.00016 0.00172 0.00156 1.84182 D1 1.25664 -0.00753 0.00000 0.00000 -0.00000 1.25663 D2 -1.99854 -0.00549 0.00316 0.00861 0.01176 -1.98677 D3 -1.96344 -0.00069 0.01006 -0.00039 0.00968 -1.95376 D4 1.06457 0.00135 0.01322 0.00823 0.02145 1.08602 D5 3.07077 0.00129 0.00120 0.01164 0.01284 3.08361 D6 -0.08500 0.00129 0.00174 0.00657 0.00830 -0.07670 D7 0.04519 -0.00082 -0.00196 0.00264 0.00067 0.04586 D8 -3.11058 -0.00082 -0.00143 -0.00244 -0.00387 -3.11445 D9 -3.09221 -0.00113 -0.00098 -0.00873 -0.00972 -3.10194 D10 0.06767 -0.00122 -0.00138 -0.00643 -0.00782 0.05984 D11 -0.06554 0.00090 0.00218 -0.00011 0.00207 -0.06347 D12 3.09434 0.00082 0.00178 0.00219 0.00397 3.09831 D13 -0.00558 0.00031 0.00072 -0.00268 -0.00197 -0.00754 D14 -3.11255 0.00019 0.00041 -0.00426 -0.00385 -3.11640 D15 -3.13298 0.00032 0.00018 0.00241 0.00258 -3.13040 D16 0.04323 0.00019 -0.00013 0.00083 0.00070 0.04393 D17 -0.01553 0.00014 0.00041 0.00013 0.00054 -0.01499 D18 -3.11936 -0.00002 -0.00010 0.00027 0.00018 -3.11919 D19 3.09718 0.00024 0.00066 0.00147 0.00213 3.09931 D20 -0.00666 0.00009 0.00015 0.00162 0.00177 -0.00489 D21 -3.01123 0.00006 0.00036 -0.00119 -0.00083 -3.01207 D22 0.16151 -0.00006 0.00008 -0.00263 -0.00254 0.15897 D23 -0.00291 -0.00008 -0.00027 0.00244 0.00217 -0.00074 D24 -3.12793 -0.00030 -0.00056 -0.00155 -0.00211 -3.13003 D25 3.09336 0.00010 0.00033 0.00226 0.00259 3.09595 D26 -0.03165 -0.00012 0.00004 -0.00173 -0.00169 -0.03334 D27 -0.15114 -0.00008 -0.00033 0.00017 -0.00017 -0.15130 D28 3.03131 -0.00024 -0.00088 0.00034 -0.00054 3.03077 D29 0.04275 -0.00043 -0.00102 -0.00242 -0.00344 0.03931 D30 -3.11701 -0.00035 -0.00062 -0.00470 -0.00533 -3.12234 D31 -3.11546 -0.00021 -0.00073 0.00158 0.00086 -3.11461 D32 0.00796 -0.00013 -0.00033 -0.00070 -0.00103 0.00693 D33 0.24866 -0.00001 0.00040 -0.00198 -0.00158 0.24708 D34 -1.82073 -0.00009 0.00055 -0.00304 -0.00249 -1.82322 D35 2.32085 0.00000 0.00044 -0.00189 -0.00146 2.31939 D36 -0.25236 0.00002 -0.00030 0.00280 0.00250 -0.24986 D37 1.81736 -0.00007 -0.00031 0.00242 0.00210 1.81947 D38 -2.32493 0.00013 -0.00046 0.00378 0.00332 -2.32161 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.027180 0.001800 NO RMS Displacement 0.005350 0.001200 NO Predicted change in Energy=-1.171559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.357490 -0.831029 0.424728 2 6 0 -0.007710 0.033227 1.189136 3 6 0 1.212575 -0.043170 2.052120 4 6 0 2.487062 0.072447 1.469436 5 6 0 3.562201 0.064313 2.325144 6 6 0 3.409357 -0.043059 3.700880 7 6 0 2.169298 -0.130355 4.290232 8 6 0 1.059523 -0.105043 3.435095 9 1 0 0.065038 -0.153391 3.862881 10 1 0 2.057720 -0.203175 5.363795 11 8 0 4.638107 0.003600 4.307400 12 6 0 5.595730 -0.061680 3.241698 13 8 0 4.894011 0.188786 2.017412 14 1 0 6.035070 -1.064468 3.210500 15 1 0 6.353662 0.706326 3.388910 16 1 0 2.614986 0.146206 0.397438 17 1 0 -0.640782 0.933446 1.338480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205655 0.000000 3 C 2.394626 1.496554 0.000000 4 C 3.162145 2.510776 1.406131 0.000000 5 C 4.447156 3.746430 2.367875 1.374127 0.000000 6 C 5.054029 4.241583 2.746682 2.417295 1.388359 7 C 4.670945 3.792482 2.435583 2.845874 2.416536 8 C 3.405480 2.490469 1.392793 2.435813 2.743003 9 H 3.529678 2.681237 2.146589 3.412592 3.826509 10 H 5.533699 4.663653 3.421558 3.927637 3.401236 11 O 6.381829 5.595361 4.101553 3.561710 2.256236 12 C 6.630841 5.968296 4.541749 3.580882 2.234096 13 O 5.581661 4.973642 3.688899 2.471278 1.372557 14 H 6.977095 6.465759 5.063729 4.112449 2.858861 15 H 7.495959 6.764549 5.364655 4.363115 3.055493 16 H 3.129113 2.741913 2.177290 1.082120 2.149413 17 H 2.007130 1.110621 2.213142 3.246826 4.403858 6 7 8 9 10 6 C 0.000000 7 C 1.375755 0.000000 8 C 2.365629 1.401250 0.000000 9 H 3.350057 2.147340 1.083669 0.000000 10 H 2.148917 1.081799 2.173916 2.495195 0.000000 11 O 1.371083 2.472500 3.684966 4.597303 2.795911 12 C 2.234149 3.583933 4.540534 5.566222 4.128054 13 O 2.256550 3.562531 4.098714 5.180909 4.404141 14 H 2.859741 4.120993 5.072179 6.074285 4.604109 15 H 3.054150 4.361343 5.356151 6.364789 4.814818 16 H 3.402878 3.927973 3.421981 4.312921 5.009722 17 H 4.789377 4.212015 2.892282 2.837605 4.977648 11 12 13 14 15 11 O 0.000000 12 C 1.434233 0.000000 13 O 2.311672 1.433185 0.000000 14 H 2.072551 1.095252 2.072708 0.000000 15 H 2.068956 1.089021 2.068680 1.808049 0.000000 16 H 4.404675 4.125272 2.796442 4.590863 4.820824 17 H 6.127461 6.595953 5.625781 7.215478 7.292331 16 17 16 H 0.000000 17 H 3.479272 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0274742 0.7184707 0.5949295 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.1355928326 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.09D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.001580 -0.004988 0.003077 Rot= 1.000000 0.000374 -0.000163 -0.000101 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.253421184 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003529759 0.002735573 -0.004721750 2 6 -0.004888762 -0.006386659 0.006523503 3 6 0.001077394 0.008922985 -0.000961253 4 6 0.000246288 -0.005283303 -0.000789879 5 6 0.000161629 -0.000032390 -0.000029172 6 6 -0.000068304 0.000014182 -0.000004266 7 6 -0.000060933 -0.000022316 -0.000010356 8 6 0.000163299 -0.000018941 0.000035406 9 1 -0.000019209 -0.000006133 -0.000012480 10 1 0.000012190 0.000012901 0.000002997 11 8 -0.000018212 0.000052470 0.000049498 12 6 -0.000056880 -0.000061381 -0.000040167 13 8 -0.000061187 0.000042804 0.000021164 14 1 0.000033626 0.000000059 -0.000027021 15 1 -0.000017906 0.000003231 -0.000010148 16 1 -0.000006590 0.000015075 0.000000807 17 1 -0.000026200 0.000011843 -0.000026884 ------------------------------------------------------------------- Cartesian Forces: Max 0.008922985 RMS 0.002257345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007018779 RMS 0.001005045 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 9 out of 41 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 1 2 3 DE= -1.19D-05 DEPred=-1.17D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 1.2712D+00 1.0714D-01 Trust test= 1.02D+00 RLast= 3.57D-02 DXMaxT set to 7.56D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01172 0.01915 0.02084 0.02136 Eigenvalues --- 0.02192 0.02247 0.02272 0.02499 0.02667 Eigenvalues --- 0.04293 0.08172 0.09287 0.09811 0.11906 Eigenvalues --- 0.13694 0.15682 0.15972 0.16973 0.19099 Eigenvalues --- 0.20305 0.22512 0.22669 0.23857 0.24903 Eigenvalues --- 0.25348 0.28162 0.30568 0.32626 0.34307 Eigenvalues --- 0.34613 0.35148 0.35630 0.35789 0.35812 Eigenvalues --- 0.39248 0.41377 0.42099 0.45326 0.45660 Eigenvalues --- 0.47898 0.49155 0.51128 0.972241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.02036513D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99252 0.00748 Iteration 1 RMS(Cart)= 0.00107330 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27836 0.00001 0.00000 -0.00003 -0.00003 2.27833 R2 2.82808 -0.00008 -0.00000 -0.00012 -0.00012 2.82796 R3 2.09877 0.00002 -0.00000 0.00009 0.00008 2.09885 R4 2.65720 0.00006 -0.00000 0.00025 0.00024 2.65745 R5 2.63200 -0.00005 0.00000 -0.00011 -0.00011 2.63189 R6 2.59672 -0.00003 0.00000 -0.00005 -0.00004 2.59668 R7 2.04491 -0.00000 0.00000 -0.00001 -0.00001 2.04490 R8 2.62362 0.00006 -0.00000 0.00012 0.00012 2.62373 R9 2.59376 -0.00011 0.00000 -0.00021 -0.00021 2.59355 R10 2.59980 0.00004 0.00000 -0.00003 -0.00002 2.59978 R11 2.59097 -0.00000 -0.00000 0.00010 0.00010 2.59107 R12 2.64798 -0.00006 -0.00000 -0.00008 -0.00008 2.64790 R13 2.04430 0.00000 -0.00000 0.00000 0.00000 2.04430 R14 2.04784 0.00001 -0.00000 0.00003 0.00003 2.04787 R15 2.71031 0.00005 0.00000 0.00001 0.00001 2.71032 R16 2.70833 -0.00006 0.00000 -0.00013 -0.00013 2.70819 R17 2.06973 0.00001 -0.00000 0.00012 0.00012 2.06984 R18 2.05795 -0.00001 -0.00000 -0.00010 -0.00010 2.05785 A1 2.17192 0.00006 -0.00001 -0.00022 -0.00023 2.17169 A2 2.09546 0.00012 -0.00000 -0.00007 -0.00007 2.09538 A3 2.01377 0.00018 0.00001 0.00036 0.00036 2.01413 A4 2.08967 -0.00021 0.00001 -0.00107 -0.00106 2.08862 A5 2.07744 0.00021 -0.00002 0.00101 0.00099 2.07843 A6 2.11148 0.00017 -0.00000 0.00011 0.00011 2.11159 A7 2.03826 -0.00009 0.00000 -0.00006 -0.00005 2.03821 A8 2.12147 0.00004 0.00000 0.00000 0.00000 2.12148 A9 2.12329 0.00005 -0.00000 0.00007 0.00007 2.12336 A10 2.13104 -0.00004 -0.00000 -0.00012 -0.00013 2.13091 A11 2.23831 -0.00002 -0.00000 0.00001 0.00000 2.23831 A12 1.91346 0.00006 0.00001 0.00009 0.00010 1.91356 A13 2.12778 0.00007 0.00000 0.00017 0.00018 2.12795 A14 1.91458 -0.00005 0.00000 -0.00024 -0.00024 1.91434 A15 2.24011 -0.00002 -0.00000 0.00006 0.00005 2.24017 A16 2.03901 -0.00001 -0.00000 -0.00006 -0.00006 2.03895 A17 2.12042 -0.00000 -0.00000 -0.00002 -0.00002 2.12039 A18 2.12369 0.00002 0.00000 0.00008 0.00008 2.12377 A19 2.11734 -0.00006 -0.00000 0.00001 0.00000 2.11734 A20 2.08840 0.00002 0.00000 -0.00011 -0.00011 2.08830 A21 2.07727 0.00005 0.00000 0.00011 0.00011 2.07738 A22 1.84225 -0.00003 -0.00001 -0.00033 -0.00034 1.84191 A23 1.87535 0.00004 0.00001 -0.00011 -0.00010 1.87525 A24 1.90781 0.00002 0.00000 0.00048 0.00049 1.90830 A25 1.90938 -0.00000 0.00000 -0.00017 -0.00016 1.90922 A26 1.90930 -0.00002 -0.00001 0.00005 0.00004 1.90935 A27 1.91027 -0.00003 -0.00001 -0.00025 -0.00026 1.91001 A28 1.95019 -0.00001 0.00000 -0.00002 -0.00001 1.95018 A29 1.84182 -0.00002 -0.00001 -0.00038 -0.00040 1.84142 D1 1.25663 -0.00702 0.00000 0.00000 0.00000 1.25663 D2 -1.98677 -0.00518 -0.00009 0.00062 0.00053 -1.98624 D3 -1.95376 -0.00091 -0.00007 0.00102 0.00095 -1.95281 D4 1.08602 0.00092 -0.00016 0.00164 0.00148 1.08750 D5 3.08361 0.00099 -0.00010 -0.00031 -0.00041 3.08320 D6 -0.07670 0.00114 -0.00006 0.00080 0.00074 -0.07596 D7 0.04586 -0.00088 -0.00001 -0.00100 -0.00101 0.04485 D8 -3.11445 -0.00073 0.00003 0.00011 0.00014 -3.11431 D9 -3.10194 -0.00094 0.00007 0.00044 0.00051 -3.10142 D10 0.05984 -0.00108 0.00006 0.00013 0.00019 0.06003 D11 -0.06347 0.00089 -0.00002 0.00100 0.00098 -0.06248 D12 3.09831 0.00076 -0.00003 0.00069 0.00066 3.09897 D13 -0.00754 0.00039 0.00001 0.00030 0.00032 -0.00723 D14 -3.11640 0.00030 0.00003 0.00141 0.00144 -3.11496 D15 -3.13040 0.00023 -0.00002 -0.00081 -0.00083 -3.13123 D16 0.04393 0.00015 -0.00001 0.00030 0.00029 0.04422 D17 -0.01499 0.00013 -0.00000 0.00044 0.00043 -0.01455 D18 -3.11919 -0.00003 -0.00000 0.00064 0.00063 -3.11855 D19 3.09931 0.00020 -0.00002 -0.00049 -0.00050 3.09881 D20 -0.00489 0.00004 -0.00001 -0.00029 -0.00030 -0.00519 D21 -3.01207 0.00004 0.00001 0.00121 0.00121 -3.01085 D22 0.15897 -0.00004 0.00002 0.00221 0.00223 0.16120 D23 -0.00074 -0.00015 -0.00002 -0.00046 -0.00048 -0.00122 D24 -3.13003 -0.00027 0.00002 0.00003 0.00005 -3.12999 D25 3.09595 0.00004 -0.00002 -0.00070 -0.00072 3.09523 D26 -0.03334 -0.00007 0.00001 -0.00021 -0.00020 -0.03353 D27 -0.15130 -0.00001 0.00000 -0.00175 -0.00175 -0.15306 D28 3.03077 -0.00020 0.00000 -0.00154 -0.00154 3.02923 D29 0.03931 -0.00036 0.00003 -0.00025 -0.00022 0.03909 D30 -3.12234 -0.00022 0.00004 0.00005 0.00009 -3.12225 D31 -3.11461 -0.00024 -0.00001 -0.00075 -0.00075 -3.11536 D32 0.00693 -0.00011 0.00001 -0.00044 -0.00043 0.00649 D33 0.24708 -0.00000 0.00001 0.00312 0.00314 0.25021 D34 -1.82322 -0.00000 0.00002 0.00285 0.00287 -1.82034 D35 2.31939 -0.00001 0.00001 0.00267 0.00268 2.32207 D36 -0.24986 0.00002 -0.00002 -0.00328 -0.00330 -0.25317 D37 1.81947 0.00005 -0.00002 -0.00274 -0.00275 1.81672 D38 -2.32161 0.00002 -0.00002 -0.00288 -0.00291 -2.32452 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004047 0.001800 NO RMS Displacement 0.001073 0.001200 YES Predicted change in Energy=-4.625734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.356281 -0.831194 0.424377 2 6 0 -0.007157 0.033223 1.188883 3 6 0 1.212361 -0.043335 2.052826 4 6 0 2.486836 0.072103 1.469769 5 6 0 3.562084 0.064507 2.325307 6 6 0 3.409292 -0.042545 3.701135 7 6 0 2.169403 -0.130542 4.290711 8 6 0 1.059537 -0.105703 3.435746 9 1 0 0.065068 -0.154512 3.863563 10 1 0 2.058075 -0.203051 5.364321 11 8 0 4.638171 0.005460 4.307408 12 6 0 5.595291 -0.061757 3.241365 13 8 0 4.893624 0.190466 2.017493 14 1 0 6.032929 -1.065338 3.209603 15 1 0 6.354593 0.704866 3.388337 16 1 0 2.614470 0.146368 0.397777 17 1 0 -0.639935 0.933962 1.336665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205642 0.000000 3 C 2.394412 1.496491 0.000000 4 C 3.161029 2.510062 1.406260 0.000000 5 C 4.446279 3.745921 2.367926 1.374104 0.000000 6 C 5.053578 4.241377 2.746530 2.417243 1.388420 7 C 4.671031 3.792832 2.435500 2.845970 2.416696 8 C 3.405763 2.491090 1.392736 2.435953 2.743135 9 H 3.530359 2.682233 2.146488 3.412706 3.826660 10 H 5.534142 4.664257 3.421511 3.927733 3.401359 11 O 6.381416 5.595091 4.101425 3.561584 2.256142 12 C 6.629379 5.967339 4.541259 3.580358 2.233615 13 O 5.580619 4.972824 3.688849 2.471162 1.372448 14 H 6.973830 6.463187 5.061669 4.110422 2.857202 15 H 7.495356 6.764656 5.365253 4.363581 3.055847 16 H 3.127571 2.740727 2.177404 1.082115 2.149429 17 H 2.007113 1.110666 2.213368 3.246107 4.403445 6 7 8 9 10 6 C 0.000000 7 C 1.375743 0.000000 8 C 2.365538 1.401208 0.000000 9 H 3.350038 2.147384 1.083687 0.000000 10 H 2.148892 1.081799 2.173927 2.495337 0.000000 11 O 1.371136 2.472568 3.684939 4.597375 2.795968 12 C 2.233909 3.583653 4.540130 5.565887 4.127809 13 O 2.256587 3.562576 4.098705 5.180920 4.404140 14 H 2.858528 4.119402 5.070174 6.072284 4.602805 15 H 3.054712 4.362110 5.356948 6.365728 4.815485 16 H 3.402882 3.928066 3.422078 4.312964 5.009814 17 H 4.789626 4.213304 2.894002 2.840249 4.979364 11 12 13 14 15 11 O 0.000000 12 C 1.434240 0.000000 13 O 2.311535 1.433114 0.000000 14 H 2.072953 1.095313 2.072724 0.000000 15 H 2.068808 1.088969 2.068393 1.808048 0.000000 16 H 4.404592 4.124876 2.796420 4.589167 4.821191 17 H 6.127465 6.595254 5.624641 7.213335 7.292822 16 17 16 H 0.000000 17 H 3.477495 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0265755 0.7186591 0.5950301 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.1543603348 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.08D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000209 -0.000438 0.000061 Rot= 1.000000 -0.000026 0.000014 -0.000117 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(RB3LYP) = -534.253421718 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003498327 0.002704943 -0.004725005 2 6 -0.004941160 -0.006346747 0.006523351 3 6 0.001211813 0.008845541 -0.001078568 4 6 0.000187080 -0.005200157 -0.000705116 5 6 0.000028437 0.000008675 -0.000024463 6 6 -0.000020025 -0.000018301 -0.000022434 7 6 -0.000018646 0.000002861 -0.000006183 8 6 0.000070845 0.000017703 0.000012523 9 1 -0.000004562 -0.000001846 -0.000007177 10 1 0.000008409 -0.000000555 -0.000000080 11 8 0.000011940 -0.000009081 0.000028274 12 6 0.000013340 0.000030305 -0.000021647 13 8 -0.000022596 -0.000018710 0.000019779 14 1 -0.000013767 0.000001183 0.000006386 15 1 0.000005564 -0.000001870 0.000003655 16 1 -0.000007547 -0.000002791 -0.000000439 17 1 -0.000007449 -0.000011152 -0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.008845541 RMS 0.002247410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006986806 RMS 0.000999714 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 9 out of 41 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 1 2 3 4 DE= -5.35D-07 DEPred=-4.63D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.93D-03 DXMaxT set to 7.56D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00145 0.01242 0.01907 0.02083 0.02113 Eigenvalues --- 0.02192 0.02250 0.02276 0.02592 0.02695 Eigenvalues --- 0.04179 0.08717 0.09316 0.09854 0.11913 Eigenvalues --- 0.13583 0.14563 0.15802 0.15986 0.17520 Eigenvalues --- 0.19164 0.21963 0.22529 0.23073 0.24922 Eigenvalues --- 0.25433 0.28269 0.30627 0.32692 0.33922 Eigenvalues --- 0.34445 0.34898 0.35568 0.35789 0.35812 Eigenvalues --- 0.39153 0.41224 0.41969 0.45201 0.45549 Eigenvalues --- 0.47891 0.49191 0.51271 0.973581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.65241217D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85220 0.14717 0.00064 Iteration 1 RMS(Cart)= 0.00040942 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27833 0.00004 0.00000 0.00004 0.00005 2.27838 R2 2.82796 -0.00004 0.00002 -0.00016 -0.00015 2.82781 R3 2.09885 -0.00000 -0.00001 0.00002 0.00000 2.09886 R4 2.65745 0.00000 -0.00004 0.00020 0.00016 2.65761 R5 2.63189 -0.00004 0.00002 -0.00008 -0.00006 2.63183 R6 2.59668 0.00000 0.00001 -0.00002 -0.00001 2.59667 R7 2.04490 -0.00000 0.00000 -0.00001 -0.00001 2.04489 R8 2.62373 0.00004 -0.00002 0.00003 0.00001 2.62375 R9 2.59355 -0.00003 0.00003 -0.00015 -0.00011 2.59344 R10 2.59978 0.00003 0.00000 -0.00002 -0.00002 2.59976 R11 2.59107 0.00002 -0.00001 0.00007 0.00005 2.59112 R12 2.64790 -0.00002 0.00001 -0.00005 -0.00004 2.64786 R13 2.04430 -0.00000 -0.00000 -0.00000 -0.00000 2.04430 R14 2.04787 0.00000 -0.00000 0.00001 0.00001 2.04788 R15 2.71032 0.00001 -0.00000 0.00003 0.00003 2.71035 R16 2.70819 -0.00001 0.00002 -0.00005 -0.00003 2.70817 R17 2.06984 -0.00001 -0.00002 -0.00001 -0.00002 2.06982 R18 2.05785 0.00000 0.00001 0.00001 0.00002 2.05787 A1 2.17169 0.00009 0.00003 -0.00017 -0.00014 2.17155 A2 2.09538 0.00012 0.00001 -0.00005 -0.00004 2.09534 A3 2.01413 0.00014 -0.00005 0.00024 0.00018 2.01431 A4 2.08862 -0.00009 0.00016 -0.00079 -0.00063 2.08798 A5 2.07843 0.00010 -0.00015 0.00082 0.00067 2.07910 A6 2.11159 0.00015 -0.00002 -0.00005 -0.00006 2.11153 A7 2.03821 -0.00007 0.00001 0.00004 0.00004 2.03825 A8 2.12148 0.00003 -0.00000 -0.00009 -0.00009 2.12139 A9 2.12336 0.00004 -0.00001 0.00006 0.00005 2.12341 A10 2.13091 -0.00002 0.00002 -0.00009 -0.00007 2.13084 A11 2.23831 0.00001 -0.00000 0.00005 0.00005 2.23837 A12 1.91356 0.00000 -0.00001 0.00003 0.00002 1.91358 A13 2.12795 0.00004 -0.00003 0.00007 0.00005 2.12800 A14 1.91434 -0.00001 0.00003 -0.00003 0.00001 1.91435 A15 2.24017 -0.00002 -0.00001 -0.00005 -0.00006 2.24010 A16 2.03895 0.00000 0.00001 -0.00000 0.00001 2.03896 A17 2.12039 -0.00001 0.00000 -0.00008 -0.00007 2.12032 A18 2.12377 0.00001 -0.00001 0.00008 0.00007 2.12384 A19 2.11734 -0.00006 -0.00000 0.00003 0.00003 2.11738 A20 2.08830 0.00003 0.00002 -0.00011 -0.00009 2.08821 A21 2.07738 0.00004 -0.00002 0.00007 0.00006 2.07743 A22 1.84191 -0.00001 0.00005 -0.00003 0.00002 1.84193 A23 1.87525 0.00002 0.00002 0.00002 0.00004 1.87529 A24 1.90830 -0.00004 -0.00007 -0.00004 -0.00011 1.90819 A25 1.90922 0.00002 0.00002 0.00001 0.00004 1.90926 A26 1.90935 -0.00002 -0.00001 -0.00004 -0.00005 1.90930 A27 1.91001 0.00002 0.00004 0.00006 0.00010 1.91011 A28 1.95018 0.00000 0.00000 -0.00002 -0.00001 1.95017 A29 1.84142 0.00001 0.00006 0.00006 0.00011 1.84153 D1 1.25663 -0.00699 -0.00000 0.00000 0.00000 1.25663 D2 -1.98624 -0.00517 -0.00009 -0.00019 -0.00027 -1.98651 D3 -1.95281 -0.00092 -0.00015 0.00024 0.00010 -1.95272 D4 1.08750 0.00090 -0.00023 0.00006 -0.00018 1.08732 D5 3.08320 0.00100 0.00005 -0.00017 -0.00012 3.08308 D6 -0.07596 0.00112 -0.00011 -0.00002 -0.00014 -0.07610 D7 0.04485 -0.00085 0.00015 -0.00003 0.00012 0.04497 D8 -3.11431 -0.00073 -0.00002 0.00012 0.00010 -3.11421 D9 -3.10142 -0.00096 -0.00007 0.00028 0.00021 -3.10121 D10 0.06003 -0.00108 -0.00002 0.00031 0.00029 0.06032 D11 -0.06248 0.00087 -0.00015 0.00005 -0.00010 -0.06258 D12 3.09897 0.00075 -0.00010 0.00008 -0.00002 3.09895 D13 -0.00723 0.00037 -0.00005 -0.00002 -0.00007 -0.00729 D14 -3.11496 0.00026 -0.00021 0.00017 -0.00004 -3.11500 D15 -3.13123 0.00025 0.00012 -0.00017 -0.00005 -3.13128 D16 0.04422 0.00014 -0.00004 0.00002 -0.00002 0.04420 D17 -0.01455 0.00012 -0.00006 0.00005 -0.00001 -0.01456 D18 -3.11855 -0.00004 -0.00009 0.00025 0.00016 -3.11840 D19 3.09881 0.00021 0.00007 -0.00010 -0.00003 3.09878 D20 -0.00519 0.00005 0.00004 0.00009 0.00014 -0.00506 D21 -3.01085 0.00003 -0.00018 -0.00035 -0.00053 -3.01138 D22 0.16120 -0.00007 -0.00033 -0.00017 -0.00050 0.16069 D23 -0.00122 -0.00014 0.00007 -0.00003 0.00004 -0.00118 D24 -3.12999 -0.00027 -0.00001 0.00010 0.00010 -3.12989 D25 3.09523 0.00006 0.00010 -0.00027 -0.00016 3.09507 D26 -0.03353 -0.00007 0.00003 -0.00013 -0.00010 -0.03363 D27 -0.15306 -0.00001 0.00026 0.00004 0.00030 -0.15276 D28 3.02923 -0.00019 0.00023 0.00025 0.00047 3.02970 D29 0.03909 -0.00035 0.00004 -0.00002 0.00002 0.03911 D30 -3.12225 -0.00023 -0.00001 -0.00005 -0.00006 -3.12230 D31 -3.11536 -0.00023 0.00011 -0.00016 -0.00004 -3.11540 D32 0.00649 -0.00011 0.00006 -0.00019 -0.00012 0.00637 D33 0.25021 -0.00003 -0.00046 -0.00015 -0.00061 0.24960 D34 -1.82034 0.00000 -0.00042 -0.00009 -0.00052 -1.82086 D35 2.32207 0.00001 -0.00039 -0.00006 -0.00045 2.32162 D36 -0.25317 0.00006 0.00049 0.00019 0.00068 -0.25249 D37 1.81672 0.00001 0.00041 0.00014 0.00054 1.81726 D38 -2.32452 0.00001 0.00043 0.00013 0.00056 -2.32396 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001145 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-8.862253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2056 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4965 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4063 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3927 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3741 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0821 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3884 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3724 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3757 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3711 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4012 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4342 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4331 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0953 -DE/DX = 0.0 ! ! R18 R(12,15) 1.089 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.4286 -DE/DX = 0.0001 ! ! A2 A(1,2,17) 120.0566 -DE/DX = 0.0001 ! ! A3 A(3,2,17) 115.4013 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.6689 -DE/DX = -0.0001 ! ! A5 A(2,3,8) 119.0855 -DE/DX = 0.0001 ! ! A6 A(4,3,8) 120.9852 -DE/DX = 0.0002 ! ! A7 A(3,4,5) 116.7807 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.5516 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.6597 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0921 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.2458 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6388 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.9228 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.6838 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.3521 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.8233 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4895 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.683 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3149 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.6506 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.0249 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.5336 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4441 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.3375 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3903 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.3975 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4357 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7371 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.5054 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 71.9999 -DE/DX = -0.007 ! ! D2 D(1,2,3,8) -113.8031 -DE/DX = -0.0052 ! ! D3 D(17,2,3,4) -111.8879 -DE/DX = -0.0009 ! ! D4 D(17,2,3,8) 62.3092 -DE/DX = 0.0009 ! ! D5 D(2,3,4,5) 176.6542 -DE/DX = 0.001 ! ! D6 D(2,3,4,16) -4.3523 -DE/DX = 0.0011 ! ! D7 D(8,3,4,5) 2.5699 -DE/DX = -0.0009 ! ! D8 D(8,3,4,16) -178.4366 -DE/DX = -0.0007 ! ! D9 D(2,3,8,7) -177.6984 -DE/DX = -0.001 ! ! D10 D(2,3,8,9) 3.4397 -DE/DX = -0.0011 ! ! D11 D(4,3,8,7) -3.5801 -DE/DX = 0.0009 ! ! D12 D(4,3,8,9) 177.558 -DE/DX = 0.0007 ! ! D13 D(3,4,5,6) -0.4141 -DE/DX = 0.0004 ! ! D14 D(3,4,5,13) -178.4741 -DE/DX = 0.0003 ! ! D15 D(16,4,5,6) -179.4065 -DE/DX = 0.0003 ! ! D16 D(16,4,5,13) 2.5336 -DE/DX = 0.0001 ! ! D17 D(4,5,6,7) -0.8339 -DE/DX = 0.0001 ! ! D18 D(4,5,6,11) -178.6799 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 177.5485 -DE/DX = 0.0002 ! ! D20 D(13,5,6,11) -0.2975 -DE/DX = 0.0001 ! ! D21 D(4,5,13,12) -172.5092 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 9.2359 -DE/DX = -0.0001 ! ! D23 D(5,6,7,8) -0.0698 -DE/DX = -0.0001 ! ! D24 D(5,6,7,10) -179.3349 -DE/DX = -0.0003 ! ! D25 D(11,6,7,8) 177.3438 -DE/DX = 0.0001 ! ! D26 D(11,6,7,10) -1.9214 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -8.7694 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 173.562 -DE/DX = -0.0002 ! ! D29 D(6,7,8,3) 2.2396 -DE/DX = -0.0004 ! ! D30 D(6,7,8,9) -178.8916 -DE/DX = -0.0002 ! ! D31 D(10,7,8,3) -178.4968 -DE/DX = -0.0002 ! ! D32 D(10,7,8,9) 0.3721 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 14.3361 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -104.2981 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 133.0449 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -14.5053 -DE/DX = 0.0001 ! ! D37 D(14,12,13,5) 104.0902 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -133.185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01428010 RMS(Int)= 0.01112374 Iteration 2 RMS(Cart)= 0.00043885 RMS(Int)= 0.01111385 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.01111385 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01111385 Iteration 1 RMS(Cart)= 0.00614922 RMS(Int)= 0.00473620 Iteration 2 RMS(Cart)= 0.00263716 RMS(Int)= 0.00528354 Iteration 3 RMS(Cart)= 0.00112809 RMS(Int)= 0.00579636 Iteration 4 RMS(Cart)= 0.00048211 RMS(Int)= 0.00605249 Iteration 5 RMS(Cart)= 0.00020596 RMS(Int)= 0.00616763 Iteration 6 RMS(Cart)= 0.00008797 RMS(Int)= 0.00621778 Iteration 7 RMS(Cart)= 0.00003758 RMS(Int)= 0.00623937 Iteration 8 RMS(Cart)= 0.00001605 RMS(Int)= 0.00624862 Iteration 9 RMS(Cart)= 0.00000685 RMS(Int)= 0.00625258 Iteration 10 RMS(Cart)= 0.00000293 RMS(Int)= 0.00625427 Iteration 11 RMS(Cart)= 0.00000125 RMS(Int)= 0.00625499 Iteration 12 RMS(Cart)= 0.00000053 RMS(Int)= 0.00625530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.426872 -0.855403 0.495863 2 6 0 0.002622 0.047031 1.171104 3 6 0 1.217766 -0.058455 2.038059 4 6 0 2.495485 0.072698 1.464014 5 6 0 3.567294 0.064507 2.323770 6 6 0 3.409381 -0.047961 3.698053 7 6 0 2.167290 -0.137737 4.281467 8 6 0 1.061341 -0.112927 3.421407 9 1 0 0.065217 -0.158203 3.845760 10 1 0 2.051083 -0.208853 5.354652 11 8 0 4.635383 0.002116 4.309892 12 6 0 5.597304 -0.057195 3.247815 13 8 0 4.899557 0.197363 2.022076 14 1 0 6.039455 -1.058709 3.213780 15 1 0 6.352628 0.712103 3.401268 16 1 0 2.627994 0.156459 0.393314 17 1 0 -0.614570 0.956145 1.332991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206151 0.000000 3 C 2.391303 1.496434 0.000000 4 C 3.215409 2.510144 1.406875 0.000000 5 C 4.487855 3.746443 2.370028 1.374053 0.000000 6 C 5.061899 4.242700 2.749340 2.416753 1.387890 7 C 4.644945 3.793980 2.437367 2.844299 2.415261 8 C 3.365242 2.492055 1.393228 2.433641 2.741548 9 H 3.456884 2.683249 2.146183 3.410606 3.824997 10 H 5.492369 4.665163 3.422985 3.926045 3.399980 11 O 6.395982 5.596114 4.104266 3.561344 2.255967 12 C 6.670912 5.968589 4.543552 3.580517 2.233744 13 O 5.639902 4.972598 3.690703 2.471141 1.372441 14 H 7.017249 6.468271 5.062757 4.111141 2.857501 15 H 7.540562 6.763027 5.368325 4.363410 3.055891 16 H 3.219718 2.740348 2.177182 1.082115 2.148814 17 H 2.004425 1.110686 2.209975 3.235752 4.389151 6 7 8 9 10 6 C 0.000000 7 C 1.375217 0.000000 8 C 2.365173 1.401228 0.000000 9 H 3.349240 2.146852 1.083693 0.000000 10 H 2.148297 1.081799 2.173989 2.494592 0.000000 11 O 1.371107 2.472216 3.684619 4.596471 2.795467 12 C 2.233787 3.583283 4.539625 5.565225 4.127644 13 O 2.256037 3.561238 4.097109 5.179102 4.402826 14 H 2.858919 4.120898 5.071413 6.074688 4.605724 15 H 3.054256 4.360508 5.355259 6.362904 4.813227 16 H 3.402008 3.926389 3.419988 4.311175 5.008109 17 H 4.774299 4.198670 2.883240 2.831588 4.963536 11 12 13 14 15 11 O 0.000000 12 C 1.434161 0.000000 13 O 2.311279 1.433208 0.000000 14 H 2.073217 1.095302 2.072979 0.000000 15 H 2.068480 1.088983 2.068464 1.808039 0.000000 16 H 4.403751 4.124394 2.795450 4.590177 4.819692 17 H 6.110165 6.578814 5.608582 7.202295 7.271807 16 17 16 H 0.000000 17 H 3.469397 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0674062 0.7133622 0.5935569 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9982683989 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.08D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.025296 -0.020184 0.023727 Rot= 0.999997 0.001663 -0.001807 0.000148 Ang= 0.28 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(RB3LYP) = -534.250859204 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005549647 0.004304221 -0.008561480 2 6 -0.013607433 -0.013019883 0.017737016 3 6 0.006459391 0.013406844 -0.003009722 4 6 -0.000223366 -0.005753049 -0.000730225 5 6 0.000349469 -0.000105343 0.000003627 6 6 0.000047235 0.000099133 -0.000066509 7 6 -0.000051543 0.000203571 -0.000231504 8 6 -0.001472931 -0.001594182 -0.000680183 9 1 -0.000010407 -0.000192972 0.000049799 10 1 -0.000126366 0.000020202 -0.000028615 11 8 0.000299414 -0.000091123 0.000145247 12 6 -0.000103915 0.000146978 0.000037242 13 8 0.000123676 -0.000072943 -0.000111638 14 1 -0.000032702 -0.000025136 -0.000001961 15 1 0.000029006 -0.000015788 -0.000041117 16 1 0.000237543 0.000004475 -0.000064962 17 1 0.002533280 0.002684993 -0.004445014 ------------------------------------------------------------------- Cartesian Forces: Max 0.017737016 RMS 0.004634114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011718041 RMS 0.001926792 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 10 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00145 0.01247 0.01908 0.02084 0.02113 Eigenvalues --- 0.02192 0.02251 0.02276 0.02593 0.02707 Eigenvalues --- 0.04212 0.08720 0.09315 0.09854 0.11910 Eigenvalues --- 0.13581 0.14546 0.15798 0.15985 0.17516 Eigenvalues --- 0.19161 0.21940 0.22556 0.23056 0.24917 Eigenvalues --- 0.25436 0.28266 0.30625 0.32692 0.33922 Eigenvalues --- 0.34445 0.34897 0.35568 0.35789 0.35812 Eigenvalues --- 0.39151 0.41223 0.41956 0.45200 0.45542 Eigenvalues --- 0.47888 0.49190 0.51271 0.973581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.83861664D-03 EMin= 1.45025020D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03431381 RMS(Int)= 0.00265652 Iteration 2 RMS(Cart)= 0.00241908 RMS(Int)= 0.00062311 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00062308 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062308 Iteration 1 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27930 -0.00040 0.00000 -0.00240 -0.00240 2.27690 R2 2.82785 0.00132 0.00000 0.00649 0.00649 2.83434 R3 2.09889 0.00014 0.00000 -0.00010 -0.00010 2.09879 R4 2.65861 -0.00003 0.00000 -0.00105 -0.00103 2.65758 R5 2.63282 -0.00078 0.00000 -0.00298 -0.00296 2.62986 R6 2.59658 0.00020 0.00000 0.00155 0.00155 2.59814 R7 2.04490 0.00009 0.00000 0.00015 0.00015 2.04505 R8 2.62273 0.00011 0.00000 -0.00027 -0.00029 2.62244 R9 2.59354 0.00004 0.00000 -0.00136 -0.00136 2.59218 R10 2.59878 0.00049 0.00000 -0.00027 -0.00029 2.59849 R11 2.59102 0.00028 0.00000 0.00291 0.00291 2.59393 R12 2.64794 0.00004 0.00000 0.00112 0.00112 2.64905 R13 2.04430 -0.00002 0.00000 0.00002 0.00002 2.04432 R14 2.04788 0.00004 0.00000 -0.00031 -0.00031 2.04757 R15 2.71017 0.00005 0.00000 -0.00083 -0.00083 2.70934 R16 2.70837 -0.00000 0.00000 0.00080 0.00080 2.70917 R17 2.06982 0.00001 0.00000 -0.00020 -0.00020 2.06962 R18 2.05788 0.00000 0.00000 0.00031 0.00031 2.05819 A1 2.16608 0.00226 0.00000 0.00445 0.00115 2.16724 A2 2.08994 -0.00046 0.00000 0.00865 0.00535 2.09529 A3 2.00919 0.00105 0.00000 0.01353 0.01024 2.01943 A4 2.08808 0.00135 0.00000 -0.00559 -0.00596 2.08212 A5 2.07925 -0.00194 0.00000 0.00698 0.00665 2.08590 A6 2.10685 0.00091 0.00000 0.00450 0.00422 2.11107 A7 2.04043 -0.00025 0.00000 -0.00141 -0.00138 2.03905 A8 2.12017 0.00036 0.00000 0.00346 0.00344 2.12361 A9 2.12240 -0.00011 0.00000 -0.00201 -0.00203 2.12037 A10 2.13094 -0.00024 0.00000 -0.00042 -0.00043 2.13051 A11 2.23836 0.00012 0.00000 -0.00021 -0.00020 2.23816 A12 1.91342 0.00012 0.00000 0.00076 0.00075 1.91417 A13 2.12719 -0.00002 0.00000 0.00008 0.00004 2.12723 A14 1.91470 -0.00010 0.00000 -0.00026 -0.00025 1.91445 A15 2.24041 0.00013 0.00000 0.00038 0.00041 2.24082 A16 2.03904 0.00024 0.00000 0.00142 0.00138 2.04042 A17 2.12019 0.00002 0.00000 -0.00045 -0.00044 2.11975 A18 2.12384 -0.00025 0.00000 -0.00086 -0.00085 2.12299 A19 2.11942 -0.00056 0.00000 -0.00236 -0.00235 2.11707 A20 2.08707 0.00034 0.00000 0.00177 0.00176 2.08883 A21 2.07648 0.00023 0.00000 0.00065 0.00065 2.07713 A22 1.84187 -0.00007 0.00000 -0.00051 -0.00052 1.84135 A23 1.87494 0.00015 0.00000 0.00091 0.00090 1.87584 A24 1.90878 -0.00010 0.00000 -0.00212 -0.00212 1.90666 A25 1.90884 0.00006 0.00000 0.00181 0.00181 1.91065 A26 1.90960 -0.00008 0.00000 -0.00183 -0.00183 1.90777 A27 1.90998 -0.00003 0.00000 0.00134 0.00133 1.91132 A28 1.95016 0.00001 0.00000 -0.00006 -0.00006 1.95011 A29 1.84148 -0.00008 0.00000 0.00076 0.00074 1.84223 D1 1.41371 -0.01172 0.00000 0.00000 -0.00000 1.41371 D2 -1.87066 -0.00912 0.00000 0.04674 0.04668 -1.82399 D3 -1.93174 0.00419 0.00000 0.15027 0.15038 -1.78136 D4 1.06707 0.00678 0.00000 0.19701 0.19706 1.26413 D5 3.06071 0.00123 0.00000 0.02452 0.02437 3.08508 D6 -0.10130 0.00140 0.00000 0.02631 0.02619 -0.07511 D7 0.06421 -0.00117 0.00000 -0.02317 -0.02319 0.04102 D8 -3.09781 -0.00100 0.00000 -0.02137 -0.02137 -3.11917 D9 -3.07946 -0.00133 0.00000 -0.01650 -0.01668 -3.09613 D10 0.08486 -0.00150 0.00000 -0.01962 -0.01976 0.06510 D11 -0.08223 0.00133 0.00000 0.02992 0.02995 -0.05228 D12 3.08209 0.00116 0.00000 0.02679 0.02686 3.10895 D13 -0.01573 0.00044 0.00000 0.00596 0.00590 -0.00983 D14 -3.12105 0.00033 0.00000 0.00074 0.00072 -3.12033 D15 -3.13688 0.00027 0.00000 0.00409 0.00401 -3.13286 D16 0.04099 0.00016 0.00000 -0.00112 -0.00117 0.03982 D17 -0.01737 0.00025 0.00000 0.00577 0.00578 -0.01160 D18 -3.11744 -0.00004 0.00000 0.00094 0.00096 -3.11648 D19 3.09398 0.00035 0.00000 0.01011 0.01008 3.10406 D20 -0.00609 0.00006 0.00000 0.00528 0.00526 -0.00083 D21 -3.01218 -0.00001 0.00000 -0.00276 -0.00278 -3.01496 D22 0.16204 -0.00011 0.00000 -0.00744 -0.00742 0.15461 D23 0.00198 -0.00015 0.00000 -0.00008 -0.00005 0.00193 D24 -3.12382 -0.00043 0.00000 -0.00817 -0.00816 -3.13198 D25 3.09370 0.00018 0.00000 0.00570 0.00572 3.09943 D26 -0.03209 -0.00010 0.00000 -0.00238 -0.00239 -0.03448 D27 -0.15252 0.00002 0.00000 -0.00077 -0.00077 -0.15329 D28 3.03405 -0.00029 0.00000 -0.00600 -0.00598 3.02807 D29 0.04720 -0.00065 0.00000 -0.01766 -0.01767 0.02954 D30 -3.11698 -0.00048 0.00000 -0.01454 -0.01459 -3.13157 D31 -3.11022 -0.00037 0.00000 -0.00956 -0.00954 -3.11976 D32 0.00878 -0.00020 0.00000 -0.00644 -0.00646 0.00232 D33 0.25012 -0.00006 0.00000 -0.00383 -0.00383 0.24629 D34 -1.82083 0.00000 0.00000 -0.00099 -0.00099 -1.82182 D35 2.32155 0.00002 0.00000 -0.00072 -0.00072 2.32083 D36 -0.25363 0.00010 0.00000 0.00672 0.00671 -0.24692 D37 1.81678 0.00002 0.00000 0.00369 0.00369 1.82047 D38 -2.32433 -0.00004 0.00000 0.00330 0.00330 -2.32103 Item Value Threshold Converged? Maximum Force 0.005787 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.236173 0.001800 NO RMS Displacement 0.034544 0.001200 NO Predicted change in Energy=-9.860466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.433164 -0.879875 0.530000 2 6 0 -0.008325 0.037879 1.184963 3 6 0 1.209186 -0.042173 2.057240 4 6 0 2.482841 0.083333 1.474300 5 6 0 3.560148 0.070997 2.328430 6 6 0 3.409394 -0.047057 3.702893 7 6 0 2.170743 -0.145231 4.291872 8 6 0 1.058905 -0.123202 3.438391 9 1 0 0.065972 -0.188901 3.867113 10 1 0 2.060894 -0.228167 5.364890 11 8 0 4.640057 0.001083 4.308957 12 6 0 5.595393 -0.054675 3.241350 13 8 0 4.890400 0.198777 2.019036 14 1 0 6.036707 -1.056319 3.203827 15 1 0 6.352236 0.714136 3.390880 16 1 0 2.611688 0.167836 0.403130 17 1 0 -0.554718 1.004539 1.208014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204881 0.000000 3 C 2.394060 1.499869 0.000000 4 C 3.212874 2.508324 1.406332 0.000000 5 C 4.481635 3.747348 2.369256 1.374875 0.000000 6 C 5.052335 4.245938 2.747565 2.417050 1.387736 7 C 4.633759 3.799309 2.434911 2.844005 2.415017 8 C 3.355230 2.498573 1.391664 2.434729 2.743345 9 H 3.444257 2.692745 2.145718 3.411879 3.826795 10 H 5.479162 4.671642 3.420606 3.925782 3.399611 11 O 6.387032 5.600727 4.104019 3.563092 2.256895 12 C 6.661523 5.969837 4.543247 3.581829 2.234153 13 O 5.632145 4.971828 3.689289 2.471115 1.371722 14 H 7.002837 6.466490 5.064397 4.113397 2.858409 15 H 7.534399 6.766101 5.366709 4.363876 3.055844 16 H 3.222564 2.737265 2.178806 1.082195 2.148426 17 H 2.006364 1.110634 2.219943 3.185325 4.365657 6 7 8 9 10 6 C 0.000000 7 C 1.375061 0.000000 8 C 2.366549 1.401819 0.000000 9 H 3.350457 2.147647 1.083529 0.000000 10 H 2.147904 1.081810 2.174028 2.494913 0.000000 11 O 1.372648 2.473704 3.687543 4.599301 2.796361 12 C 2.234205 3.583299 4.541282 5.566336 4.127010 13 O 2.255922 3.560992 4.098608 5.180809 4.402627 14 H 2.858399 4.118204 5.069934 6.069764 4.600339 15 H 3.055665 4.362933 5.359360 6.368625 4.816666 16 H 3.401609 3.926163 3.421790 4.313596 5.007919 17 H 4.800465 4.273206 2.974922 2.979994 5.063656 11 12 13 14 15 11 O 0.000000 12 C 1.433722 0.000000 13 O 2.312031 1.433634 0.000000 14 H 2.071241 1.095196 2.071959 0.000000 15 H 2.069509 1.089146 2.069907 1.808053 0.000000 16 H 4.404267 4.124015 2.793678 4.590556 4.818380 17 H 6.132574 6.563556 5.563841 7.188692 7.249500 16 17 16 H 0.000000 17 H 3.372542 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0591706 0.7139060 0.5944182 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9609498212 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.08D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.025559 -0.015909 0.033016 Rot= 0.999998 0.000286 -0.001900 -0.001021 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.251864926 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002239904 0.001409870 -0.003616203 2 6 -0.003881310 -0.004598993 0.005522242 3 6 0.001709003 0.007384109 -0.001192640 4 6 0.000218740 -0.003855676 -0.000371372 5 6 -0.000284445 -0.000188054 -0.000096179 6 6 0.000165572 0.000290178 0.000432489 7 6 0.000085802 -0.000086762 0.000147708 8 6 -0.000424254 -0.000636730 0.000025363 9 1 0.000028172 -0.000005609 0.000033674 10 1 -0.000072861 0.000035513 0.000010033 11 8 -0.000392293 0.000174599 -0.000256920 12 6 -0.000140079 -0.000588184 0.000093227 13 8 0.000332982 0.000315366 -0.000179032 14 1 0.000230253 0.000006665 -0.000097360 15 1 -0.000171701 0.000054034 -0.000078777 16 1 0.000033331 0.000093045 -0.000040391 17 1 0.000323185 0.000196627 -0.000335861 ------------------------------------------------------------------- Cartesian Forces: Max 0.007384109 RMS 0.001787777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004977809 RMS 0.000733289 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 10 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-03 DEPred=-9.86D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.2712D+00 7.9202D-01 Trust test= 1.02D+00 RLast= 2.64D-01 DXMaxT set to 7.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.01167 0.01913 0.02088 0.02113 Eigenvalues --- 0.02195 0.02250 0.02276 0.02592 0.02699 Eigenvalues --- 0.04320 0.08720 0.09317 0.09859 0.11918 Eigenvalues --- 0.13555 0.14427 0.15796 0.15986 0.17484 Eigenvalues --- 0.19162 0.21970 0.22507 0.23041 0.24924 Eigenvalues --- 0.25437 0.28273 0.30602 0.32690 0.33931 Eigenvalues --- 0.34444 0.34902 0.35569 0.35789 0.35812 Eigenvalues --- 0.39157 0.41227 0.41976 0.45255 0.45556 Eigenvalues --- 0.47890 0.49198 0.51277 0.973641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.27674385D-05 EMin= 1.44682283D-03 Quartic linear search produced a step of 0.12225. Iteration 1 RMS(Cart)= 0.00863088 RMS(Int)= 0.00010971 Iteration 2 RMS(Cart)= 0.00008527 RMS(Int)= 0.00008478 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008478 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27690 0.00010 -0.00029 0.00012 -0.00017 2.27672 R2 2.83434 -0.00000 0.00079 -0.00020 0.00059 2.83493 R3 2.09879 0.00001 -0.00001 -0.00006 -0.00007 2.09872 R4 2.65758 -0.00018 -0.00013 -0.00056 -0.00067 2.65691 R5 2.62986 0.00015 -0.00036 0.00054 0.00019 2.63005 R6 2.59814 -0.00025 0.00019 -0.00075 -0.00056 2.59757 R7 2.04505 0.00005 0.00002 0.00015 0.00017 2.04523 R8 2.62244 0.00027 -0.00004 0.00077 0.00073 2.62317 R9 2.59218 0.00020 -0.00017 0.00094 0.00077 2.59295 R10 2.59849 0.00009 -0.00004 -0.00001 -0.00006 2.59843 R11 2.59393 -0.00040 0.00036 -0.00097 -0.00062 2.59331 R12 2.64905 0.00004 0.00014 0.00028 0.00042 2.64948 R13 2.04432 0.00001 0.00000 0.00003 0.00003 2.04435 R14 2.04757 -0.00001 -0.00004 -0.00007 -0.00011 2.04747 R15 2.70934 0.00012 -0.00010 0.00008 -0.00002 2.70932 R16 2.70917 -0.00008 0.00010 -0.00036 -0.00027 2.70891 R17 2.06962 0.00009 -0.00002 0.00030 0.00028 2.06990 R18 2.05819 -0.00009 0.00004 -0.00041 -0.00037 2.05782 A1 2.16724 0.00067 0.00014 0.00214 0.00185 2.16909 A2 2.09529 -0.00016 0.00065 -0.00034 -0.00012 2.09517 A3 2.01943 -0.00030 0.00125 -0.00197 -0.00115 2.01828 A4 2.08212 0.00033 -0.00073 0.00253 0.00166 2.08378 A5 2.08590 -0.00054 0.00081 -0.00176 -0.00109 2.08481 A6 2.11107 0.00033 0.00052 0.00080 0.00122 2.11229 A7 2.03905 -0.00016 -0.00017 -0.00041 -0.00056 2.03849 A8 2.12361 0.00012 0.00042 0.00021 0.00062 2.12423 A9 2.12037 0.00004 -0.00025 0.00022 -0.00003 2.12033 A10 2.13051 0.00004 -0.00005 0.00025 0.00019 2.13070 A11 2.23816 -0.00014 -0.00002 -0.00039 -0.00041 2.23775 A12 1.91417 0.00011 0.00009 0.00015 0.00024 1.91441 A13 2.12723 0.00009 0.00000 0.00029 0.00028 2.12751 A14 1.91445 -0.00015 -0.00003 -0.00064 -0.00067 1.91377 A15 2.24082 0.00006 0.00005 0.00048 0.00054 2.24136 A16 2.04042 -0.00013 0.00017 -0.00051 -0.00035 2.04007 A17 2.11975 0.00014 -0.00005 0.00084 0.00079 2.12053 A18 2.12299 -0.00001 -0.00010 -0.00032 -0.00043 2.12257 A19 2.11707 -0.00014 -0.00029 -0.00016 -0.00043 2.11664 A20 2.08883 0.00012 0.00022 0.00048 0.00068 2.08951 A21 2.07713 0.00002 0.00008 -0.00031 -0.00024 2.07689 A22 1.84135 0.00015 -0.00006 -0.00020 -0.00027 1.84108 A23 1.87584 0.00005 0.00011 -0.00013 -0.00003 1.87580 A24 1.90666 0.00024 -0.00026 0.00243 0.00217 1.90883 A25 1.91065 -0.00009 0.00022 -0.00109 -0.00087 1.90978 A26 1.90777 0.00005 -0.00022 0.00090 0.00068 1.90845 A27 1.91132 -0.00022 0.00016 -0.00231 -0.00215 1.90917 A28 1.95011 -0.00002 -0.00001 0.00020 0.00019 1.95030 A29 1.84223 -0.00020 0.00009 -0.00153 -0.00145 1.84078 D1 1.41371 -0.00498 -0.00000 0.00000 0.00000 1.41371 D2 -1.82399 -0.00344 0.00571 0.01842 0.02412 -1.79987 D3 -1.78136 -0.00029 0.01838 -0.00350 0.01489 -1.76647 D4 1.26413 0.00125 0.02409 0.01492 0.03901 1.30313 D5 3.08508 0.00082 0.00298 0.01260 0.01558 3.10066 D6 -0.07511 0.00095 0.00320 0.01407 0.01728 -0.05783 D7 0.04102 -0.00069 -0.00284 -0.00595 -0.00880 0.03222 D8 -3.11917 -0.00056 -0.00261 -0.00448 -0.00710 -3.12627 D9 -3.09613 -0.00082 -0.00204 -0.01274 -0.01479 -3.11092 D10 0.06510 -0.00093 -0.00242 -0.01334 -0.01576 0.04934 D11 -0.05228 0.00075 0.00366 0.00609 0.00976 -0.04252 D12 3.10895 0.00063 0.00328 0.00548 0.00878 3.11773 D13 -0.00983 0.00026 0.00072 0.00228 0.00299 -0.00684 D14 -3.12033 0.00024 0.00009 0.00223 0.00232 -3.11801 D15 -3.13286 0.00013 0.00049 0.00080 0.00129 -3.13158 D16 0.03982 0.00011 -0.00014 0.00075 0.00061 0.04043 D17 -0.01160 0.00015 0.00071 0.00148 0.00219 -0.00941 D18 -3.11648 -0.00004 0.00012 -0.00194 -0.00182 -3.11830 D19 3.10406 0.00016 0.00123 0.00151 0.00274 3.10680 D20 -0.00083 -0.00003 0.00064 -0.00191 -0.00127 -0.00209 D21 -3.01496 0.00011 -0.00034 0.00637 0.00603 -3.00893 D22 0.15461 0.00010 -0.00091 0.00633 0.00542 0.16003 D23 0.00193 -0.00012 -0.00001 -0.00154 -0.00154 0.00039 D24 -3.13198 -0.00023 -0.00100 -0.00261 -0.00360 -3.13558 D25 3.09943 0.00010 0.00070 0.00255 0.00325 3.10267 D26 -0.03448 -0.00001 -0.00029 0.00147 0.00118 -0.03330 D27 -0.15329 -0.00006 -0.00009 -0.00340 -0.00350 -0.15678 D28 3.02807 -0.00026 -0.00073 -0.00710 -0.00783 3.02024 D29 0.02954 -0.00033 -0.00216 -0.00223 -0.00438 0.02516 D30 -3.13157 -0.00022 -0.00178 -0.00162 -0.00340 -3.13496 D31 -3.11976 -0.00022 -0.00117 -0.00115 -0.00231 -3.12207 D32 0.00232 -0.00010 -0.00079 -0.00054 -0.00133 0.00100 D33 0.24629 0.00016 -0.00047 0.00744 0.00697 0.25326 D34 -1.82182 -0.00005 -0.00012 0.00511 0.00499 -1.81683 D35 2.32083 -0.00012 -0.00009 0.00399 0.00390 2.32473 D36 -0.24692 -0.00011 0.00082 -0.00835 -0.00753 -0.25445 D37 1.82047 0.00022 0.00045 -0.00503 -0.00458 1.81589 D38 -2.32103 0.00009 0.00040 -0.00569 -0.00528 -2.32632 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.041722 0.001800 NO RMS Displacement 0.008653 0.001200 NO Predicted change in Energy=-2.759984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.432179 -0.895297 0.544620 2 6 0 -0.009310 0.032266 1.186745 3 6 0 1.209522 -0.029861 2.059175 4 6 0 2.482784 0.092772 1.475625 5 6 0 3.559852 0.078108 2.329541 6 6 0 3.409277 -0.043023 3.704143 7 6 0 2.171000 -0.144643 4.293253 8 6 0 1.058923 -0.120978 3.439762 9 1 0 0.066359 -0.192491 3.868266 10 1 0 2.060907 -0.233274 5.365806 11 8 0 4.640361 0.001062 4.308921 12 6 0 5.594227 -0.058982 3.240248 13 8 0 4.890467 0.205460 2.019718 14 1 0 6.029503 -1.063230 3.197857 15 1 0 6.355688 0.704698 3.391197 16 1 0 2.611766 0.178477 0.404474 17 1 0 -0.550791 1.001916 1.185936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204789 0.000000 3 C 2.395420 1.500181 0.000000 4 C 3.215596 2.509511 1.405975 0.000000 5 C 4.479930 3.747933 2.368292 1.374577 0.000000 6 C 5.046359 4.246139 2.746819 2.417255 1.388120 7 C 4.625178 3.799401 2.434897 2.844750 2.415511 8 C 3.347358 2.498138 1.391763 2.435345 2.743514 9 H 3.433526 2.691988 2.146178 3.412509 3.826930 10 H 5.467868 4.671281 3.420533 3.926550 3.400398 11 O 6.379975 5.600750 4.102801 3.562459 2.256409 12 C 6.654577 5.968654 4.541081 3.580223 2.233128 13 O 5.631886 4.973093 3.688671 2.470966 1.372132 14 H 6.987217 6.458479 5.059315 4.108727 2.855836 15 H 7.532471 6.769414 5.366273 4.363857 3.055557 16 H 3.230826 2.739227 2.178928 1.082287 2.148213 17 H 2.006183 1.110596 2.219417 3.180101 4.365621 6 7 8 9 10 6 C 0.000000 7 C 1.375030 0.000000 8 C 2.366461 1.402042 0.000000 9 H 3.350280 2.147654 1.083473 0.000000 10 H 2.148354 1.081825 2.173989 2.494496 0.000000 11 O 1.372322 2.473705 3.687415 4.599253 2.797410 12 C 2.233709 3.582546 4.540113 5.565029 4.127072 13 O 2.256758 3.561887 4.099246 5.181459 4.403999 14 H 2.857050 4.114820 5.064881 6.063557 4.597672 15 H 3.055872 4.364252 5.360952 6.370887 4.819130 16 H 3.401896 3.926994 3.422567 4.314460 5.008772 17 H 4.807848 4.286976 2.988612 3.000396 5.081139 11 12 13 14 15 11 O 0.000000 12 C 1.433711 0.000000 13 O 2.311879 1.433492 0.000000 14 H 2.072897 1.095344 2.072435 0.000000 15 H 2.068736 1.088951 2.068106 1.808133 0.000000 16 H 4.403564 4.122265 2.793245 4.585384 4.818129 17 H 6.140261 6.565588 5.562089 7.184214 7.256099 16 17 16 H 0.000000 17 H 3.360135 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0558015 0.7142946 0.5950981 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.0015896714 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.09D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.003867 -0.007455 0.007334 Rot= 1.000000 0.000472 -0.000379 -0.000446 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.251894603 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002115284 0.001043430 -0.002852577 2 6 -0.002939199 -0.002943110 0.004100597 3 6 0.000928610 0.005022248 -0.000774780 4 6 0.000092618 -0.003134370 -0.000485790 5 6 -0.000142975 -0.000023932 0.000002245 6 6 0.000135666 0.000027558 0.000037162 7 6 0.000008424 -0.000002885 0.000009362 8 6 -0.000098841 -0.000143480 -0.000017526 9 1 0.000000119 -0.000002429 -0.000026484 10 1 -0.000002980 0.000046254 -0.000000132 11 8 -0.000043611 0.000024173 -0.000107811 12 6 0.000101430 -0.000013017 0.000033438 13 8 -0.000114797 0.000000897 0.000031662 14 1 0.000020762 -0.000009658 0.000022348 15 1 0.000019000 -0.000012987 0.000046871 16 1 0.000007250 0.000067705 0.000014388 17 1 -0.000086761 0.000053603 -0.000032973 ------------------------------------------------------------------- Cartesian Forces: Max 0.005022248 RMS 0.001288757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004026026 RMS 0.000577362 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 10 out of 41 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 1 2 3 DE= -2.97D-05 DEPred=-2.76D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 1.3320D+00 1.9198D-01 Trust test= 1.08D+00 RLast= 6.40D-02 DXMaxT set to 7.92D-01 ITU= 1 1 0 Eigenvalues --- 0.00145 0.01060 0.01912 0.02088 0.02116 Eigenvalues --- 0.02205 0.02249 0.02277 0.02592 0.02666 Eigenvalues --- 0.04438 0.08724 0.09339 0.09860 0.11918 Eigenvalues --- 0.13509 0.14321 0.15787 0.15987 0.17414 Eigenvalues --- 0.19153 0.21968 0.22748 0.23104 0.24913 Eigenvalues --- 0.25452 0.28344 0.30791 0.32686 0.33930 Eigenvalues --- 0.34440 0.34910 0.35569 0.35791 0.35813 Eigenvalues --- 0.39158 0.41209 0.41979 0.45242 0.45564 Eigenvalues --- 0.47890 0.49206 0.51267 0.973731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.43619625D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11112 -0.11112 Iteration 1 RMS(Cart)= 0.00128220 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27672 -0.00003 -0.00002 -0.00004 -0.00006 2.27666 R2 2.83493 -0.00004 0.00007 -0.00006 0.00000 2.83494 R3 2.09872 0.00009 -0.00001 0.00029 0.00028 2.09900 R4 2.65691 -0.00006 -0.00007 -0.00013 -0.00020 2.65671 R5 2.63005 -0.00003 0.00002 -0.00007 -0.00005 2.63000 R6 2.59757 0.00001 -0.00006 0.00009 0.00003 2.59760 R7 2.04523 -0.00001 0.00002 -0.00004 -0.00002 2.04520 R8 2.62317 0.00001 0.00008 -0.00009 -0.00001 2.62316 R9 2.59295 -0.00000 0.00009 -0.00002 0.00007 2.59302 R10 2.59843 0.00003 -0.00001 0.00002 0.00001 2.59844 R11 2.59331 -0.00004 -0.00007 0.00003 -0.00004 2.59327 R12 2.64948 0.00003 0.00005 0.00006 0.00011 2.64958 R13 2.04435 -0.00000 0.00000 -0.00001 -0.00001 2.04434 R14 2.04747 -0.00001 -0.00001 -0.00004 -0.00005 2.04742 R15 2.70932 -0.00004 -0.00000 -0.00021 -0.00021 2.70911 R16 2.70891 0.00008 -0.00003 0.00029 0.00026 2.70917 R17 2.06990 0.00002 0.00003 0.00006 0.00010 2.07000 R18 2.05782 0.00001 -0.00004 0.00001 -0.00003 2.05779 A1 2.16909 -0.00001 0.00021 -0.00041 -0.00021 2.16888 A2 2.09517 -0.00000 -0.00001 -0.00028 -0.00030 2.09488 A3 2.01828 0.00012 -0.00013 0.00064 0.00051 2.01880 A4 2.08378 0.00007 0.00018 0.00026 0.00043 2.08422 A5 2.08481 -0.00014 -0.00012 -0.00051 -0.00064 2.08417 A6 2.11229 0.00014 0.00014 0.00025 0.00038 2.11267 A7 2.03849 -0.00012 -0.00006 -0.00036 -0.00042 2.03807 A8 2.12423 0.00007 0.00007 0.00027 0.00033 2.12456 A9 2.12033 0.00004 -0.00000 0.00012 0.00011 2.12044 A10 2.13070 0.00008 0.00002 0.00035 0.00037 2.13108 A11 2.23775 -0.00000 -0.00005 0.00006 0.00001 2.23776 A12 1.91441 -0.00007 0.00003 -0.00043 -0.00040 1.91400 A13 2.12751 -0.00003 0.00003 -0.00018 -0.00015 2.12736 A14 1.91377 0.00003 -0.00007 0.00014 0.00006 1.91383 A15 2.24136 0.00000 0.00006 0.00003 0.00009 2.24145 A16 2.04007 -0.00001 -0.00004 0.00000 -0.00004 2.04004 A17 2.12053 0.00001 0.00009 -0.00003 0.00006 2.12059 A18 2.12257 0.00001 -0.00005 0.00003 -0.00002 2.12254 A19 2.11664 -0.00004 -0.00005 -0.00003 -0.00008 2.11656 A20 2.08951 0.00000 0.00008 -0.00015 -0.00007 2.08944 A21 2.07689 0.00004 -0.00003 0.00020 0.00017 2.07706 A22 1.84108 0.00007 -0.00003 0.00002 -0.00001 1.84106 A23 1.87580 -0.00010 -0.00000 -0.00054 -0.00055 1.87526 A24 1.90883 -0.00000 0.00024 -0.00029 -0.00005 1.90878 A25 1.90978 0.00000 -0.00010 -0.00007 -0.00017 1.90962 A26 1.90845 0.00004 0.00008 0.00025 0.00032 1.90877 A27 1.90917 0.00008 -0.00024 0.00070 0.00047 1.90963 A28 1.95030 -0.00002 0.00002 -0.00007 -0.00005 1.95025 A29 1.84078 0.00008 -0.00016 0.00027 0.00011 1.84089 D1 1.41371 -0.00403 0.00000 0.00000 0.00000 1.41372 D2 -1.79987 -0.00294 0.00268 -0.00003 0.00265 -1.79722 D3 -1.76647 -0.00055 0.00165 -0.00138 0.00028 -1.76619 D4 1.30313 0.00054 0.00433 -0.00140 0.00293 1.30607 D5 3.10066 0.00058 0.00173 -0.00043 0.00131 3.10196 D6 -0.05783 0.00068 0.00192 0.00100 0.00292 -0.05491 D7 0.03222 -0.00052 -0.00098 -0.00037 -0.00135 0.03087 D8 -3.12627 -0.00041 -0.00079 0.00106 0.00027 -3.12600 D9 -3.11092 -0.00055 -0.00164 0.00116 -0.00048 -3.11140 D10 0.04934 -0.00066 -0.00175 -0.00001 -0.00176 0.04758 D11 -0.04252 0.00055 0.00108 0.00113 0.00221 -0.04031 D12 3.11773 0.00045 0.00098 -0.00003 0.00094 3.11867 D13 -0.00684 0.00021 0.00033 -0.00040 -0.00006 -0.00690 D14 -3.11801 0.00017 0.00026 0.00035 0.00061 -3.11741 D15 -3.13158 0.00010 0.00014 -0.00182 -0.00168 -3.13325 D16 0.04043 0.00006 0.00007 -0.00108 -0.00101 0.03943 D17 -0.00941 0.00009 0.00024 0.00043 0.00067 -0.00874 D18 -3.11830 -0.00001 -0.00020 0.00097 0.00077 -3.11753 D19 3.10680 0.00012 0.00030 -0.00019 0.00012 3.10692 D20 -0.00209 0.00003 -0.00014 0.00036 0.00022 -0.00188 D21 -3.00893 0.00001 0.00067 0.00017 0.00084 -3.00809 D22 0.16003 -0.00003 0.00060 0.00083 0.00143 0.16147 D23 0.00039 -0.00007 -0.00017 0.00031 0.00014 0.00053 D24 -3.13558 -0.00014 -0.00040 0.00094 0.00054 -3.13504 D25 3.10267 0.00004 0.00036 -0.00034 0.00002 3.10270 D26 -0.03330 -0.00003 0.00013 0.00029 0.00042 -0.03287 D27 -0.15678 -0.00002 -0.00039 -0.00140 -0.00179 -0.15857 D28 3.02024 -0.00012 -0.00087 -0.00081 -0.00168 3.01857 D29 0.02516 -0.00025 -0.00049 -0.00108 -0.00157 0.02359 D30 -3.13496 -0.00014 -0.00038 0.00007 -0.00031 -3.13527 D31 -3.12207 -0.00018 -0.00026 -0.00171 -0.00197 -3.12403 D32 0.00100 -0.00007 -0.00015 -0.00056 -0.00071 0.00029 D33 0.25326 -0.00001 0.00077 0.00181 0.00258 0.25585 D34 -1.81683 -0.00001 0.00055 0.00198 0.00254 -1.81429 D35 2.32473 0.00002 0.00043 0.00230 0.00273 2.32747 D36 -0.25445 0.00002 -0.00084 -0.00165 -0.00249 -0.25693 D37 1.81589 -0.00001 -0.00051 -0.00217 -0.00268 1.81321 D38 -2.32632 0.00004 -0.00059 -0.00164 -0.00223 -2.32855 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004552 0.001800 NO RMS Displacement 0.001282 0.001200 NO Predicted change in Energy=-6.986670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.432046 -0.896882 0.546431 2 6 0 -0.009469 0.031742 1.187155 3 6 0 1.209840 -0.028807 2.059032 4 6 0 2.482907 0.093662 1.475278 5 6 0 3.559797 0.078762 2.329437 6 6 0 3.409412 -0.042325 3.704060 7 6 0 2.171144 -0.144484 4.293112 8 6 0 1.059098 -0.121580 3.439465 9 1 0 0.066488 -0.193807 3.867681 10 1 0 2.060949 -0.232585 5.365693 11 8 0 4.640465 0.002524 4.308792 12 6 0 5.594265 -0.059529 3.240323 13 8 0 4.890496 0.206552 2.019993 14 1 0 6.027423 -1.064752 3.198033 15 1 0 6.357328 0.702459 3.391620 16 1 0 2.611950 0.180886 0.404269 17 1 0 -0.551689 1.001145 1.184912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204758 0.000000 3 C 2.395267 1.500184 0.000000 4 C 3.215724 2.509738 1.405868 0.000000 5 C 4.479486 3.747890 2.367908 1.374592 0.000000 6 C 5.045561 4.246062 2.746710 2.417514 1.388115 7 C 4.623885 3.799092 2.434872 2.845013 2.415412 8 C 3.345781 2.497648 1.391735 2.435486 2.743318 9 H 3.431261 2.691071 2.146087 3.412523 3.826708 10 H 5.466406 4.670833 3.420514 3.926807 3.400342 11 O 6.379237 5.600658 4.102632 3.562608 2.256436 12 C 6.653918 5.968724 4.540878 3.580419 2.233360 13 O 5.631909 4.973312 3.688379 2.471021 1.372168 14 H 6.984548 6.456779 5.057629 4.107725 2.855042 15 H 7.533166 6.770940 5.367231 4.365105 3.056699 16 H 3.232291 2.739889 2.179019 1.082275 2.148282 17 H 2.006111 1.110743 2.219882 3.180662 4.366354 6 7 8 9 10 6 C 0.000000 7 C 1.375037 0.000000 8 C 2.366489 1.402100 0.000000 9 H 3.350352 2.147790 1.083448 0.000000 10 H 2.148389 1.081820 2.174024 2.494678 0.000000 11 O 1.372299 2.473744 3.687455 4.599391 2.797538 12 C 2.233591 3.582365 4.539961 5.564883 4.126919 13 O 2.256464 3.561625 4.099046 5.181244 4.403735 14 H 2.855766 4.113026 5.062817 6.061330 4.596103 15 H 3.056556 4.365105 5.362143 6.372174 4.819766 16 H 3.402115 3.927248 3.422755 4.314509 5.009020 17 H 4.808873 4.288029 2.989675 3.001217 5.082017 11 12 13 14 15 11 O 0.000000 12 C 1.433601 0.000000 13 O 2.311438 1.433630 0.000000 14 H 2.072804 1.095394 2.072824 0.000000 15 H 2.068510 1.088936 2.068546 1.808134 0.000000 16 H 4.403634 4.122524 2.793383 4.584996 4.819145 17 H 6.141201 6.566772 5.562923 7.183684 7.259015 16 17 16 H 0.000000 17 H 3.360185 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0563469 0.7143182 0.5951845 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.0149380361 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.10D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000296 -0.001265 0.000640 Rot= 1.000000 0.000079 -0.000041 -0.000087 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(RB3LYP) = -534.251895334 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002079528 0.000982279 -0.002856171 2 6 -0.002939432 -0.002799584 0.003999574 3 6 0.000767979 0.004792903 -0.000780245 4 6 0.000138993 -0.002979333 -0.000394157 5 6 0.000017886 -0.000013529 0.000024600 6 6 0.000034894 -0.000004236 0.000042608 7 6 -0.000023170 -0.000007282 0.000003034 8 6 0.000001944 0.000004084 0.000023496 9 1 -0.000004162 -0.000004892 -0.000010164 10 1 -0.000000601 0.000009316 0.000002453 11 8 -0.000053416 0.000002357 -0.000017698 12 6 -0.000050660 0.000013973 0.000002935 13 8 0.000043536 -0.000015050 -0.000018823 14 1 0.000002926 0.000001301 -0.000023494 15 1 0.000000866 0.000000774 -0.000012394 16 1 0.000002441 0.000019602 0.000010348 17 1 -0.000019551 -0.000002683 0.000004099 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792903 RMS 0.001245846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003969904 RMS 0.000568099 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 10 out of 41 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 1 2 3 4 DE= -7.31D-07 DEPred=-6.99D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.00D-02 DXMaxT set to 7.92D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00149 0.01022 0.01883 0.02042 0.02096 Eigenvalues --- 0.02161 0.02250 0.02277 0.02605 0.02764 Eigenvalues --- 0.04172 0.08769 0.09456 0.09861 0.11907 Eigenvalues --- 0.13206 0.14200 0.15765 0.15981 0.17043 Eigenvalues --- 0.19082 0.22001 0.22361 0.23203 0.24897 Eigenvalues --- 0.26101 0.28570 0.32010 0.32505 0.34145 Eigenvalues --- 0.34580 0.35199 0.35585 0.35788 0.35819 Eigenvalues --- 0.39160 0.41370 0.42017 0.45247 0.45577 Eigenvalues --- 0.47867 0.49245 0.51306 0.975681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.55611454D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90960 0.10614 -0.01574 Iteration 1 RMS(Cart)= 0.00030443 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27666 0.00003 0.00000 0.00003 0.00003 2.27669 R2 2.83494 -0.00003 0.00001 -0.00009 -0.00008 2.83486 R3 2.09900 0.00001 -0.00003 0.00007 0.00004 2.09904 R4 2.65671 -0.00000 0.00001 -0.00002 -0.00001 2.65670 R5 2.63000 -0.00000 0.00001 0.00004 0.00004 2.63004 R6 2.59760 -0.00001 -0.00001 0.00001 -0.00000 2.59760 R7 2.04520 -0.00001 0.00000 -0.00003 -0.00002 2.04518 R8 2.62316 0.00004 0.00001 0.00002 0.00003 2.62319 R9 2.59302 -0.00000 0.00001 0.00001 0.00002 2.59304 R10 2.59844 0.00003 -0.00000 0.00005 0.00005 2.59849 R11 2.59327 -0.00006 -0.00001 -0.00013 -0.00013 2.59314 R12 2.64958 -0.00001 -0.00000 -0.00003 -0.00004 2.64955 R13 2.04434 0.00000 0.00000 0.00000 0.00000 2.04435 R14 2.04742 0.00000 0.00000 -0.00001 -0.00000 2.04742 R15 2.70911 0.00002 0.00002 0.00002 0.00004 2.70915 R16 2.70917 -0.00005 -0.00003 -0.00004 -0.00007 2.70910 R17 2.07000 0.00000 -0.00000 -0.00000 -0.00001 2.06999 R18 2.05779 -0.00000 -0.00000 0.00002 0.00001 2.05780 A1 2.16888 0.00001 0.00005 -0.00013 -0.00008 2.16880 A2 2.09488 0.00004 0.00002 -0.00008 -0.00006 2.09482 A3 2.01880 0.00006 -0.00006 0.00019 0.00012 2.01892 A4 2.08422 0.00003 -0.00001 0.00026 0.00025 2.08447 A5 2.08417 -0.00004 0.00004 -0.00032 -0.00028 2.08389 A6 2.11267 0.00008 -0.00001 0.00007 0.00005 2.11272 A7 2.03807 -0.00004 0.00003 -0.00010 -0.00007 2.03800 A8 2.12456 0.00003 -0.00002 0.00010 0.00008 2.12464 A9 2.12044 0.00002 -0.00001 0.00001 -0.00000 2.12044 A10 2.13108 -0.00000 -0.00003 0.00007 0.00004 2.13111 A11 2.23776 -0.00003 -0.00001 -0.00013 -0.00014 2.23762 A12 1.91400 0.00003 0.00004 0.00006 0.00010 1.91410 A13 2.12736 0.00002 0.00002 -0.00000 0.00002 2.12737 A14 1.91383 -0.00002 -0.00002 -0.00002 -0.00004 1.91380 A15 2.24145 0.00001 0.00000 0.00002 0.00002 2.24147 A16 2.04004 -0.00001 -0.00000 -0.00004 -0.00004 2.03999 A17 2.12059 0.00001 0.00001 0.00001 0.00001 2.12060 A18 2.12254 0.00001 -0.00000 0.00003 0.00003 2.12257 A19 2.11656 -0.00003 0.00000 0.00001 0.00001 2.11657 A20 2.08944 0.00000 0.00002 -0.00010 -0.00009 2.08935 A21 2.07706 0.00002 -0.00002 0.00009 0.00007 2.07713 A22 1.84106 -0.00000 -0.00000 0.00006 0.00006 1.84112 A23 1.87526 0.00004 0.00005 0.00005 0.00010 1.87536 A24 1.90878 -0.00000 0.00004 0.00009 0.00013 1.90891 A25 1.90962 0.00002 0.00000 0.00004 0.00005 1.90966 A26 1.90877 -0.00003 -0.00002 -0.00014 -0.00016 1.90861 A27 1.90963 -0.00002 -0.00008 -0.00000 -0.00008 1.90955 A28 1.95025 0.00000 0.00001 -0.00005 -0.00004 1.95022 A29 1.84089 -0.00004 -0.00003 -0.00002 -0.00006 1.84083 D1 1.41372 -0.00397 -0.00000 0.00000 0.00000 1.41372 D2 -1.79722 -0.00293 0.00014 0.00028 0.00042 -1.79679 D3 -1.76619 -0.00054 0.00021 -0.00065 -0.00044 -1.76663 D4 1.30607 0.00051 0.00035 -0.00036 -0.00002 1.30605 D5 3.10196 0.00057 0.00013 0.00040 0.00053 3.10249 D6 -0.05491 0.00065 0.00001 0.00077 0.00078 -0.05413 D7 0.03087 -0.00048 -0.00002 0.00013 0.00011 0.03099 D8 -3.12600 -0.00041 -0.00014 0.00050 0.00036 -3.12564 D9 -3.11140 -0.00056 -0.00019 -0.00012 -0.00031 -3.11171 D10 0.04758 -0.00063 -0.00009 -0.00025 -0.00034 0.04724 D11 -0.04031 0.00050 -0.00005 0.00017 0.00013 -0.04018 D12 3.11867 0.00043 0.00005 0.00004 0.00009 3.11877 D13 -0.00690 0.00021 0.00005 -0.00029 -0.00024 -0.00714 D14 -3.11741 0.00015 -0.00002 -0.00006 -0.00008 -3.11748 D15 -3.13325 0.00013 0.00017 -0.00066 -0.00049 -3.13374 D16 0.03943 0.00007 0.00010 -0.00043 -0.00033 0.03910 D17 -0.00874 0.00007 -0.00003 0.00015 0.00012 -0.00861 D18 -3.11753 -0.00002 -0.00010 0.00030 0.00020 -3.11733 D19 3.10692 0.00012 0.00003 -0.00005 -0.00001 3.10690 D20 -0.00188 0.00003 -0.00004 0.00010 0.00006 -0.00181 D21 -3.00809 0.00001 0.00002 -0.00054 -0.00052 -3.00861 D22 0.16147 -0.00004 -0.00004 -0.00033 -0.00037 0.16109 D23 0.00053 -0.00008 -0.00004 0.00016 0.00012 0.00065 D24 -3.13504 -0.00015 -0.00011 0.00031 0.00020 -3.13483 D25 3.10270 0.00003 0.00005 -0.00003 0.00002 3.10272 D26 -0.03287 -0.00004 -0.00002 0.00013 0.00011 -0.03276 D27 -0.15857 -0.00000 0.00011 0.00017 0.00028 -0.15829 D28 3.01857 -0.00010 0.00003 0.00033 0.00036 3.01893 D29 0.02359 -0.00021 0.00007 -0.00031 -0.00024 0.02335 D30 -3.13527 -0.00014 -0.00003 -0.00019 -0.00021 -3.13548 D31 -3.12403 -0.00014 0.00014 -0.00047 -0.00032 -3.12436 D32 0.00029 -0.00007 0.00004 -0.00034 -0.00030 -0.00000 D33 0.25585 -0.00001 -0.00012 -0.00036 -0.00048 0.25536 D34 -1.81429 0.00001 -0.00015 -0.00028 -0.00043 -1.81472 D35 2.32747 0.00000 -0.00019 -0.00031 -0.00049 2.32698 D36 -0.25693 0.00003 0.00011 0.00044 0.00054 -0.25639 D37 1.81321 0.00003 0.00017 0.00050 0.00067 1.81388 D38 -2.32855 0.00000 0.00012 0.00035 0.00047 -2.32807 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001181 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-6.306838D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2048 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5002 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4059 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3917 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3746 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0823 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3881 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3722 -DE/DX = 0.0 ! ! R10 R(6,7) 1.375 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3723 -DE/DX = -0.0001 ! ! R12 R(7,8) 1.4021 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0834 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4336 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4336 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0954 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0889 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.2679 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.0275 -DE/DX = 0.0 ! ! A3 A(3,2,17) 115.6685 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.4168 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.4141 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.0471 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 116.7731 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.7285 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.4924 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.1016 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.2144 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6644 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.8885 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.6547 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.4253 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.8854 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.5008 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.6129 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.2701 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.7159 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.0066 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.4852 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4443 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.3651 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.413 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.3646 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4138 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7413 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.475 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 80.9999 -DE/DX = -0.004 ! ! D2 D(1,2,3,8) -102.9729 -DE/DX = -0.0029 ! ! D3 D(17,2,3,4) -101.1951 -DE/DX = -0.0005 ! ! D4 D(17,2,3,8) 74.8321 -DE/DX = 0.0005 ! ! D5 D(2,3,4,5) 177.7294 -DE/DX = 0.0006 ! ! D6 D(2,3,4,16) -3.1459 -DE/DX = 0.0006 ! ! D7 D(8,3,4,5) 1.7689 -DE/DX = -0.0005 ! ! D8 D(8,3,4,16) -179.1065 -DE/DX = -0.0004 ! ! D9 D(2,3,8,7) -178.2702 -DE/DX = -0.0006 ! ! D10 D(2,3,8,9) 2.7261 -DE/DX = -0.0006 ! ! D11 D(4,3,8,7) -2.3095 -DE/DX = 0.0005 ! ! D12 D(4,3,8,9) 178.6868 -DE/DX = 0.0004 ! ! D13 D(3,4,5,6) -0.3955 -DE/DX = 0.0002 ! ! D14 D(3,4,5,13) -178.6142 -DE/DX = 0.0002 ! ! D15 D(16,4,5,6) -179.5223 -DE/DX = 0.0001 ! ! D16 D(16,4,5,13) 2.2589 -DE/DX = 0.0001 ! ! D17 D(4,5,6,7) -0.5006 -DE/DX = 0.0001 ! ! D18 D(4,5,6,11) -178.6215 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.0133 -DE/DX = 0.0001 ! ! D20 D(13,5,6,11) -0.1076 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -172.3509 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 9.2514 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.0304 -DE/DX = -0.0001 ! ! D24 D(5,6,7,10) -179.6244 -DE/DX = -0.0001 ! ! D25 D(11,6,7,8) 177.7714 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.8834 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -9.0855 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 172.9512 -DE/DX = -0.0001 ! ! D29 D(6,7,8,3) 1.3517 -DE/DX = -0.0002 ! ! D30 D(6,7,8,9) -179.6377 -DE/DX = -0.0001 ! ! D31 D(10,7,8,3) -178.9939 -DE/DX = -0.0001 ! ! D32 D(10,7,8,9) 0.0167 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 14.6588 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -103.9513 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 133.3542 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -14.7212 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 103.8893 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -133.416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01474743 RMS(Int)= 0.01112186 Iteration 2 RMS(Cart)= 0.00044775 RMS(Int)= 0.01111115 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.01111115 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01111115 Iteration 1 RMS(Cart)= 0.00633760 RMS(Int)= 0.00473133 Iteration 2 RMS(Cart)= 0.00271367 RMS(Int)= 0.00527801 Iteration 3 RMS(Cart)= 0.00115928 RMS(Int)= 0.00578957 Iteration 4 RMS(Cart)= 0.00049483 RMS(Int)= 0.00604476 Iteration 5 RMS(Cart)= 0.00021115 RMS(Int)= 0.00615934 Iteration 6 RMS(Cart)= 0.00009008 RMS(Int)= 0.00620918 Iteration 7 RMS(Cart)= 0.00003843 RMS(Int)= 0.00623062 Iteration 8 RMS(Cart)= 0.00001640 RMS(Int)= 0.00623979 Iteration 9 RMS(Cart)= 0.00000699 RMS(Int)= 0.00624371 Iteration 10 RMS(Cart)= 0.00000298 RMS(Int)= 0.00624539 Iteration 11 RMS(Cart)= 0.00000127 RMS(Int)= 0.00624610 Iteration 12 RMS(Cart)= 0.00000054 RMS(Int)= 0.00624641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.507275 -0.906431 0.623988 2 6 0 0.000662 0.040989 1.169059 3 6 0 1.216588 -0.046275 2.043352 4 6 0 2.492508 0.092221 1.468523 5 6 0 3.565564 0.077950 2.327460 6 6 0 3.409525 -0.047528 3.700664 7 6 0 2.168830 -0.151786 4.283359 8 6 0 1.060988 -0.130391 3.424218 9 1 0 0.066465 -0.199511 3.848486 10 1 0 2.053375 -0.237621 5.355573 11 8 0 4.637420 0.000554 4.311265 12 6 0 5.596481 -0.053969 3.247196 13 8 0 4.897077 0.213198 2.024512 14 1 0 6.034833 -1.056870 3.203363 15 1 0 6.355080 0.711239 3.404629 16 1 0 2.626628 0.188512 0.398926 17 1 0 -0.526391 1.018698 1.180713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205282 0.000000 3 C 2.392941 1.500160 0.000000 4 C 3.272498 2.510298 1.406264 0.000000 5 C 4.523145 3.748571 2.369354 1.374564 0.000000 6 C 5.054203 4.247023 2.748755 2.417210 1.387726 7 C 4.595869 3.799602 2.436294 2.843871 2.414371 8 C 3.301965 2.497880 1.392149 2.433833 2.742113 9 H 3.350567 2.691004 2.145874 3.411014 3.825468 10 H 5.421451 4.670991 3.421642 3.925658 3.399378 11 O 6.394256 5.601305 4.104596 3.562335 2.256180 12 C 6.698041 5.969997 4.542330 3.580461 2.233370 13 O 5.694037 4.973564 3.689672 2.470974 1.372223 14 H 7.033846 6.461804 5.057906 4.108303 2.855225 15 H 7.578967 6.769464 5.369451 4.364763 3.056591 16 H 3.327296 2.740541 2.178870 1.082266 2.147806 17 H 2.004103 1.110782 2.217270 3.170953 4.352486 6 7 8 9 10 6 C 0.000000 7 C 1.374674 0.000000 8 C 2.366202 1.402103 0.000000 9 H 3.349776 2.147401 1.083448 0.000000 10 H 2.148023 1.081823 2.174043 2.494108 0.000000 11 O 1.372177 2.473444 3.687121 4.598676 2.797248 12 C 2.233484 3.582177 4.539589 5.564514 4.127055 13 O 2.256164 3.560750 4.097903 5.179964 4.402937 14 H 2.856278 4.114797 5.064215 6.064048 4.599477 15 H 3.056086 4.363677 5.360609 6.369707 4.817799 16 H 3.401488 3.926092 3.421304 4.313290 5.007850 17 H 4.793581 4.273249 2.978841 2.992077 5.065865 11 12 13 14 15 11 O 0.000000 12 C 1.433532 0.000000 13 O 2.311251 1.433702 0.000000 14 H 2.073248 1.095392 2.072981 0.000000 15 H 2.068192 1.088945 2.068464 1.808113 0.000000 16 H 4.402841 4.122071 2.792504 4.586034 4.817557 17 H 6.123880 6.550613 5.547507 7.172779 7.238438 16 17 16 H 0.000000 17 H 3.352898 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1010480 0.7091621 0.5933455 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.8658736689 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.10D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.027035 -0.014260 0.025687 Rot= 0.999997 0.001529 -0.001953 0.000473 Ang= 0.29 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(RB3LYP) = -534.250195387 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004197155 0.001984608 -0.006571536 2 6 -0.011602326 -0.007353305 0.015931621 3 6 0.005137694 0.008799266 -0.003483130 4 6 0.000070985 -0.003389140 -0.000136884 5 6 0.000293052 -0.000107040 -0.000194914 6 6 0.000077680 0.000090904 0.000051418 7 6 -0.000032257 0.000291742 -0.000216634 8 6 -0.001334061 -0.001809000 -0.000537129 9 1 0.000001495 -0.000231741 -0.000025138 10 1 -0.000108267 0.000047610 -0.000026415 11 8 0.000163636 -0.000101815 0.000084461 12 6 -0.000078831 0.000159058 -0.000009845 13 8 0.000102100 -0.000090683 -0.000030033 14 1 -0.000034118 -0.000021026 0.000006949 15 1 0.000026741 -0.000019113 -0.000031718 16 1 0.000174539 0.000017324 -0.000053640 17 1 0.002944782 0.001732351 -0.004757432 ------------------------------------------------------------------- Cartesian Forces: Max 0.015931621 RMS 0.003637605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008443329 RMS 0.001528250 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 11 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.01023 0.01884 0.02042 0.02097 Eigenvalues --- 0.02161 0.02250 0.02277 0.02605 0.02776 Eigenvalues --- 0.04196 0.08771 0.09455 0.09861 0.11905 Eigenvalues --- 0.13208 0.14197 0.15764 0.15981 0.17045 Eigenvalues --- 0.19080 0.21984 0.22374 0.23201 0.24893 Eigenvalues --- 0.26104 0.28567 0.32009 0.32505 0.34146 Eigenvalues --- 0.34580 0.35200 0.35585 0.35788 0.35819 Eigenvalues --- 0.39158 0.41369 0.42007 0.45244 0.45573 Eigenvalues --- 0.47865 0.49244 0.51306 0.975681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.97656779D-03 EMin= 1.49155751D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03514127 RMS(Int)= 0.00315859 Iteration 2 RMS(Cart)= 0.00335537 RMS(Int)= 0.00064962 Iteration 3 RMS(Cart)= 0.00002933 RMS(Int)= 0.00064910 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00064910 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27765 -0.00036 0.00000 -0.00195 -0.00195 2.27570 R2 2.83489 0.00072 0.00000 0.00402 0.00402 2.83891 R3 2.09907 0.00008 0.00000 0.00037 0.00037 2.09945 R4 2.65745 0.00013 0.00000 -0.00148 -0.00142 2.65603 R5 2.63078 -0.00063 0.00000 -0.00161 -0.00157 2.62921 R6 2.59755 0.00008 0.00000 0.00077 0.00078 2.59833 R7 2.04519 0.00008 0.00000 -0.00005 -0.00005 2.04514 R8 2.62242 0.00014 0.00000 0.00069 0.00064 2.62306 R9 2.59313 0.00002 0.00000 -0.00040 -0.00040 2.59272 R10 2.59776 0.00038 0.00000 0.00022 0.00015 2.59791 R11 2.59304 0.00015 0.00000 0.00013 0.00012 2.59316 R12 2.64959 0.00001 0.00000 0.00082 0.00081 2.65040 R13 2.04435 -0.00002 0.00000 0.00009 0.00009 2.04444 R14 2.04742 0.00000 0.00000 -0.00051 -0.00051 2.04691 R15 2.70898 0.00005 0.00000 -0.00038 -0.00037 2.70861 R16 2.70930 -0.00003 0.00000 -0.00033 -0.00032 2.70898 R17 2.06999 0.00001 0.00000 0.00007 0.00007 2.07006 R18 2.05781 0.00000 0.00000 0.00013 0.00013 2.05794 A1 2.16448 0.00168 0.00000 0.00240 -0.00099 2.16349 A2 2.09055 -0.00037 0.00000 0.00815 0.00475 2.09531 A3 2.01493 0.00069 0.00000 0.01265 0.00925 2.02418 A4 2.08455 0.00155 0.00000 0.00137 0.00068 2.08523 A5 2.08403 -0.00202 0.00000 -0.00001 -0.00071 2.08332 A6 2.10925 0.00063 0.00000 0.00500 0.00450 2.11376 A7 2.03963 -0.00013 0.00000 -0.00254 -0.00245 2.03718 A8 2.12372 0.00024 0.00000 0.00452 0.00446 2.12819 A9 2.11969 -0.00011 0.00000 -0.00186 -0.00192 2.11777 A10 2.13117 -0.00023 0.00000 0.00056 0.00055 2.13172 A11 2.23765 0.00015 0.00000 -0.00224 -0.00222 2.23542 A12 1.91397 0.00008 0.00000 0.00171 0.00170 1.91567 A13 2.12679 -0.00001 0.00000 0.00027 0.00018 2.12697 A14 1.91404 -0.00008 0.00000 -0.00120 -0.00118 1.91286 A15 2.24168 0.00009 0.00000 0.00115 0.00120 2.24288 A16 2.04006 0.00022 0.00000 0.00027 0.00020 2.04026 A17 2.12052 0.00000 0.00000 0.00037 0.00039 2.12091 A18 2.12257 -0.00022 0.00000 -0.00058 -0.00055 2.12201 A19 2.11811 -0.00043 0.00000 -0.00188 -0.00184 2.11627 A20 2.08848 0.00021 0.00000 0.00027 0.00024 2.08872 A21 2.07642 0.00023 0.00000 0.00171 0.00168 2.07810 A22 1.84112 -0.00004 0.00000 0.00005 0.00003 1.84115 A23 1.87503 0.00012 0.00000 0.00148 0.00148 1.87651 A24 1.90949 -0.00009 0.00000 0.00135 0.00135 1.91084 A25 1.90925 0.00005 0.00000 0.00152 0.00152 1.91076 A26 1.90891 -0.00006 0.00000 -0.00281 -0.00281 1.90610 A27 1.90942 -0.00002 0.00000 -0.00095 -0.00095 1.90847 A28 1.95021 0.00000 0.00000 -0.00051 -0.00052 1.94970 A29 1.84078 -0.00006 0.00000 -0.00107 -0.00108 1.83970 D1 1.57079 -0.00844 0.00000 0.00000 0.00001 1.57080 D2 -1.68084 -0.00669 0.00000 0.06550 0.06542 -1.61542 D3 -1.74583 0.00468 0.00000 0.15301 0.15308 -1.59275 D4 1.28572 0.00643 0.00000 0.21850 0.21849 1.50422 D5 3.08018 0.00079 0.00000 0.03911 0.03916 3.11934 D6 -0.07928 0.00091 0.00000 0.04642 0.04648 -0.03280 D7 0.05025 -0.00082 0.00000 -0.02703 -0.02708 0.02317 D8 -3.10920 -0.00070 0.00000 -0.01971 -0.01976 -3.12897 D9 -3.08982 -0.00084 0.00000 -0.02750 -0.02751 -3.11733 D10 0.07187 -0.00098 0.00000 -0.03333 -0.03332 0.03855 D11 -0.05986 0.00099 0.00000 0.03870 0.03875 -0.02112 D12 3.10183 0.00085 0.00000 0.03288 0.03293 3.13476 D13 -0.01552 0.00026 0.00000 0.00370 0.00367 -0.01185 D14 -3.12350 0.00021 0.00000 0.00251 0.00248 -3.12102 D15 -3.13929 0.00013 0.00000 -0.00367 -0.00367 3.14022 D16 0.03591 0.00008 0.00000 -0.00486 -0.00486 0.03105 D17 -0.01143 0.00021 0.00000 0.00929 0.00928 -0.00215 D18 -3.11640 -0.00000 0.00000 0.00344 0.00345 -3.11295 D19 3.10212 0.00025 0.00000 0.01022 0.01021 3.11233 D20 -0.00285 0.00004 0.00000 0.00437 0.00438 0.00153 D21 -3.00939 -0.00004 0.00000 -0.00433 -0.00434 -3.01374 D22 0.16243 -0.00008 0.00000 -0.00540 -0.00540 0.15703 D23 0.00378 -0.00007 0.00000 0.00124 0.00126 0.00504 D24 -3.12879 -0.00031 0.00000 -0.00696 -0.00693 -3.13572 D25 3.10134 0.00017 0.00000 0.00822 0.00822 3.10957 D26 -0.03123 -0.00006 0.00000 0.00002 0.00003 -0.03120 D27 -0.15805 0.00002 0.00000 -0.00142 -0.00142 -0.15948 D28 3.02325 -0.00020 0.00000 -0.00773 -0.00772 3.01553 D29 0.03141 -0.00053 0.00000 -0.02499 -0.02495 0.00646 D30 -3.13015 -0.00039 0.00000 -0.01923 -0.01919 3.13385 D31 -3.11921 -0.00030 0.00000 -0.01678 -0.01675 -3.13596 D32 0.00242 -0.00016 0.00000 -0.01101 -0.01099 -0.00857 D33 0.25588 -0.00005 0.00000 -0.00160 -0.00160 0.25428 D34 -1.81468 0.00000 0.00000 0.00017 0.00017 -1.81451 D35 2.32692 0.00002 0.00000 -0.00105 -0.00105 2.32587 D36 -0.25752 0.00007 0.00000 0.00438 0.00438 -0.25314 D37 1.81341 0.00000 0.00000 0.00530 0.00529 1.81870 D38 -2.32845 -0.00004 0.00000 0.00224 0.00224 -2.32621 Item Value Threshold Converged? Maximum Force 0.005818 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.259554 0.001800 NO RMS Displacement 0.037197 0.001200 NO Predicted change in Energy=-1.077112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.512672 -0.935230 0.676702 2 6 0 -0.011735 0.033129 1.188127 3 6 0 1.209768 -0.016302 2.061259 4 6 0 2.482140 0.113695 1.478476 5 6 0 3.559124 0.087390 2.332863 6 6 0 3.408993 -0.045922 3.706330 7 6 0 2.171029 -0.157203 4.293707 8 6 0 1.059080 -0.136332 3.439176 9 1 0 0.067038 -0.228872 3.864101 10 1 0 2.060263 -0.255483 5.365395 11 8 0 4.640550 -0.004530 4.310153 12 6 0 5.593257 -0.057157 3.240562 13 8 0 4.889281 0.215479 2.021914 14 1 0 6.028889 -1.060883 3.188369 15 1 0 6.355381 0.705200 3.395258 16 1 0 2.614105 0.219456 0.409532 17 1 0 -0.466133 1.036543 1.043363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204248 0.000000 3 C 2.393371 1.502289 0.000000 4 C 3.272917 2.512012 1.405512 0.000000 5 C 4.513109 3.750254 2.367276 1.374978 0.000000 6 C 5.034776 4.248409 2.746585 2.418236 1.388065 7 C 4.570591 3.800699 2.434687 2.845294 2.414858 8 C 3.277179 2.498516 1.391319 2.435561 2.743028 9 H 3.315798 2.689923 2.145054 3.411931 3.826144 10 H 5.391279 4.671835 3.420214 3.927137 3.400058 11 O 6.373685 5.602876 4.102186 3.562457 2.255572 12 C 6.680327 5.969638 4.539538 3.579551 2.232153 13 O 5.684613 4.974777 3.687016 2.469820 1.372010 14 H 7.008301 6.456545 5.058207 4.108868 2.854848 15 H 7.566486 6.772243 5.364462 4.361872 3.054410 16 H 3.343863 2.745172 2.180813 1.082240 2.147023 17 H 2.006115 1.110979 2.225588 3.119822 4.332020 6 7 8 9 10 6 C 0.000000 7 C 1.374754 0.000000 8 C 2.366778 1.402530 0.000000 9 H 3.350675 2.148599 1.083177 0.000000 10 H 2.148367 1.081871 2.174140 2.495504 0.000000 11 O 1.372242 2.474290 3.688211 4.600685 2.798999 12 C 2.233401 3.582006 4.539216 5.563936 4.127505 13 O 2.257619 3.562138 4.099127 5.181228 4.404998 14 H 2.856972 4.113574 5.061294 6.057435 4.597619 15 H 3.056494 4.365747 5.362920 6.374603 4.822073 16 H 3.401640 3.927468 3.423950 4.315391 5.009280 17 H 4.824907 4.352516 3.072756 3.137214 5.170297 11 12 13 14 15 11 O 0.000000 12 C 1.433334 0.000000 13 O 2.312208 1.433533 0.000000 14 H 2.074070 1.095429 2.070851 0.000000 15 H 2.069153 1.089014 2.067692 1.807885 0.000000 16 H 4.401306 4.119052 2.788586 4.584970 4.811200 17 H 6.150932 6.537589 5.505649 7.154408 7.223175 16 17 16 H 0.000000 17 H 3.249191 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0920585 0.7106571 0.5951540 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9913711479 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.029510 -0.012175 0.040692 Rot= 0.999997 0.000458 -0.002323 -0.000718 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.251293545 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000158928 0.000044278 -0.001172666 2 6 -0.000560806 -0.001187834 0.001875544 3 6 -0.000386593 0.002463994 -0.000236575 4 6 0.000150222 -0.000805089 0.000256842 5 6 -0.000380630 0.000071311 -0.000714947 6 6 -0.000133888 0.000094818 -0.000256868 7 6 0.000038173 -0.000097359 0.000024679 8 6 0.000236365 -0.000447521 -0.000004505 9 1 0.000005917 0.000044545 0.000040539 10 1 0.000024608 -0.000033203 -0.000024536 11 8 0.000424947 -0.000041524 0.000098944 12 6 0.000532756 -0.000145146 -0.000173975 13 8 -0.000446814 0.000139337 0.000335526 14 1 -0.000024034 -0.000019038 0.000319958 15 1 -0.000043783 -0.000012405 0.000179655 16 1 -0.000078594 -0.000058859 -0.000141723 17 1 0.000483225 -0.000010306 -0.000405893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002463994 RMS 0.000562055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001233008 RMS 0.000273566 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 11 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-03 DEPred=-1.08D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 1.3320D+00 8.8436D-01 Trust test= 1.02D+00 RLast= 2.95D-01 DXMaxT set to 8.84D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00989 0.01884 0.02031 0.02097 Eigenvalues --- 0.02158 0.02249 0.02277 0.02608 0.02783 Eigenvalues --- 0.04072 0.08761 0.09457 0.09864 0.11915 Eigenvalues --- 0.13335 0.14281 0.15762 0.15980 0.17109 Eigenvalues --- 0.19087 0.22055 0.22334 0.23192 0.24900 Eigenvalues --- 0.26076 0.28572 0.32138 0.32511 0.34142 Eigenvalues --- 0.34580 0.35199 0.35584 0.35787 0.35819 Eigenvalues --- 0.39160 0.41374 0.42031 0.45249 0.45588 Eigenvalues --- 0.47876 0.49245 0.51310 0.975901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.65774194D-05 EMin= 1.48886126D-03 Quartic linear search produced a step of 0.14012. Iteration 1 RMS(Cart)= 0.01030852 RMS(Int)= 0.00016256 Iteration 2 RMS(Cart)= 0.00013155 RMS(Int)= 0.00010828 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010828 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27570 0.00040 -0.00027 0.00049 0.00021 2.27591 R2 2.83891 -0.00028 0.00056 -0.00142 -0.00086 2.83806 R3 2.09945 -0.00015 0.00005 -0.00038 -0.00032 2.09912 R4 2.65603 0.00001 -0.00020 0.00076 0.00058 2.65661 R5 2.62921 0.00006 -0.00022 -0.00017 -0.00037 2.62884 R6 2.59833 -0.00016 0.00011 -0.00074 -0.00063 2.59771 R7 2.04514 0.00012 -0.00001 0.00033 0.00033 2.04546 R8 2.62306 0.00000 0.00009 0.00049 0.00056 2.62362 R9 2.59272 0.00000 -0.00006 -0.00028 -0.00034 2.59238 R10 2.59791 -0.00004 0.00002 -0.00042 -0.00042 2.59749 R11 2.59316 0.00043 0.00002 0.00082 0.00083 2.59400 R12 2.65040 0.00002 0.00011 0.00010 0.00021 2.65061 R13 2.04444 -0.00002 0.00001 -0.00009 -0.00007 2.04436 R14 2.04691 0.00001 -0.00007 0.00008 0.00001 2.04692 R15 2.70861 -0.00020 -0.00005 -0.00065 -0.00070 2.70791 R16 2.70898 0.00041 -0.00004 0.00053 0.00048 2.70947 R17 2.07006 -0.00001 0.00001 0.00003 0.00004 2.07010 R18 2.05794 -0.00001 0.00002 -0.00013 -0.00012 2.05782 A1 2.16349 0.00069 -0.00014 0.00182 0.00114 2.16463 A2 2.09531 -0.00022 0.00067 -0.00048 -0.00035 2.09496 A3 2.02418 -0.00043 0.00130 -0.00135 -0.00059 2.02360 A4 2.08523 -0.00041 0.00010 -0.00403 -0.00415 2.08108 A5 2.08332 0.00054 -0.00010 0.00548 0.00516 2.08848 A6 2.11376 -0.00011 0.00063 -0.00077 -0.00028 2.11348 A7 2.03718 0.00010 -0.00034 0.00068 0.00037 2.03755 A8 2.12819 -0.00015 0.00063 -0.00144 -0.00083 2.12735 A9 2.11777 0.00005 -0.00027 0.00076 0.00048 2.11825 A10 2.13172 0.00001 0.00008 -0.00024 -0.00017 2.13155 A11 2.23542 0.00038 -0.00031 0.00187 0.00156 2.23698 A12 1.91567 -0.00039 0.00024 -0.00158 -0.00135 1.91433 A13 2.12697 -0.00004 0.00003 -0.00002 -0.00002 2.12695 A14 1.91286 0.00020 -0.00017 0.00056 0.00040 1.91326 A15 2.24288 -0.00016 0.00017 -0.00049 -0.00030 2.24257 A16 2.04026 0.00004 0.00003 0.00008 0.00010 2.04035 A17 2.12091 -0.00004 0.00006 -0.00018 -0.00013 2.12079 A18 2.12201 0.00000 -0.00008 0.00010 0.00003 2.12204 A19 2.11627 0.00001 -0.00026 0.00038 0.00015 2.11642 A20 2.08872 0.00003 0.00003 -0.00008 -0.00006 2.08866 A21 2.07810 -0.00004 0.00023 -0.00031 -0.00009 2.07801 A22 1.84115 0.00006 0.00000 -0.00032 -0.00032 1.84082 A23 1.87651 -0.00030 0.00021 -0.00109 -0.00088 1.87563 A24 1.91084 -0.00018 0.00019 -0.00196 -0.00176 1.90907 A25 1.91076 -0.00011 0.00021 -0.00099 -0.00078 1.90999 A26 1.90610 0.00034 -0.00039 0.00229 0.00189 1.90799 A27 1.90847 0.00023 -0.00013 0.00132 0.00119 1.90966 A28 1.94970 -0.00000 -0.00007 0.00038 0.00030 1.95000 A29 1.83970 0.00043 -0.00015 0.00109 0.00094 1.84064 D1 1.57080 -0.00123 0.00000 0.00000 -0.00000 1.57080 D2 -1.61542 -0.00074 0.00917 0.01719 0.02635 -1.58907 D3 -1.59275 0.00032 0.02145 -0.00045 0.02100 -1.57174 D4 1.50422 0.00082 0.03062 0.01674 0.04736 1.55158 D5 3.11934 0.00031 0.00549 0.01123 0.01666 3.13599 D6 -0.03280 0.00030 0.00651 0.01165 0.01812 -0.01468 D7 0.02317 -0.00021 -0.00379 -0.00643 -0.01023 0.01294 D8 -3.12897 -0.00022 -0.00277 -0.00601 -0.00877 -3.13773 D9 -3.11733 -0.00032 -0.00385 -0.01369 -0.01761 -3.13494 D10 0.03855 -0.00032 -0.00467 -0.01270 -0.01742 0.02113 D11 -0.02112 0.00018 0.00543 0.00371 0.00915 -0.01196 D12 3.13476 0.00018 0.00461 0.00470 0.00934 -3.13908 D13 -0.01185 0.00012 0.00051 0.00472 0.00522 -0.00663 D14 -3.12102 0.00006 0.00035 0.00292 0.00326 -3.11776 D15 3.14022 0.00013 -0.00051 0.00431 0.00377 -3.13919 D16 0.03105 0.00007 -0.00068 0.00251 0.00182 0.03287 D17 -0.00215 0.00001 0.00130 -0.00016 0.00114 -0.00100 D18 -3.11295 -0.00003 0.00048 -0.00178 -0.00129 -3.11424 D19 3.11233 0.00007 0.00143 0.00140 0.00283 3.11516 D20 0.00153 0.00002 0.00061 -0.00022 0.00039 0.00192 D21 -3.01374 0.00005 -0.00061 0.00455 0.00394 -3.00979 D22 0.15703 0.00000 -0.00076 0.00292 0.00217 0.15920 D23 0.00504 -0.00005 0.00018 -0.00276 -0.00258 0.00246 D24 -3.13572 -0.00008 -0.00097 -0.00246 -0.00344 -3.13916 D25 3.10957 0.00001 0.00115 -0.00079 0.00037 3.10994 D26 -0.03120 -0.00002 0.00000 -0.00049 -0.00049 -0.03168 D27 -0.15948 -0.00006 -0.00020 -0.00259 -0.00278 -0.16226 D28 3.01553 -0.00011 -0.00108 -0.00436 -0.00544 3.01009 D29 0.00646 -0.00004 -0.00350 0.00099 -0.00251 0.00395 D30 3.13385 -0.00004 -0.00269 0.00001 -0.00269 3.13116 D31 -3.13596 -0.00002 -0.00235 0.00069 -0.00165 -3.13761 D32 -0.00857 -0.00001 -0.00154 -0.00029 -0.00183 -0.01041 D33 0.25428 -0.00003 -0.00022 0.00413 0.00391 0.25819 D34 -1.81451 -0.00017 0.00002 0.00310 0.00312 -1.81139 D35 2.32587 0.00002 -0.00015 0.00454 0.00439 2.33026 D36 -0.25314 -0.00003 0.00061 -0.00452 -0.00391 -0.25706 D37 1.81870 -0.00023 0.00074 -0.00622 -0.00548 1.81322 D38 -2.32621 0.00014 0.00031 -0.00345 -0.00313 -2.32934 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.063423 0.001800 NO RMS Displacement 0.010326 0.001200 NO Predicted change in Energy=-3.416825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.508182 -0.947872 0.689485 2 6 0 -0.011449 0.029290 1.188381 3 6 0 1.206362 -0.002477 2.066695 4 6 0 2.478431 0.123158 1.481558 5 6 0 3.556819 0.094105 2.333549 6 6 0 3.409116 -0.043934 3.707113 7 6 0 2.172465 -0.158674 4.296065 8 6 0 1.058750 -0.133192 3.443774 9 1 0 0.067727 -0.230809 3.869951 10 1 0 2.063886 -0.263755 5.367292 11 8 0 4.642030 -0.006161 4.309407 12 6 0 5.592482 -0.059945 3.238366 13 8 0 4.886826 0.221107 2.022304 14 1 0 6.022149 -1.066137 3.183797 15 1 0 6.358772 0.697617 3.395584 16 1 0 2.607979 0.229099 0.412161 17 1 0 -0.455807 1.031561 1.009801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204362 0.000000 3 C 2.393771 1.501834 0.000000 4 C 3.270221 2.508838 1.405820 0.000000 5 C 4.506983 3.748086 2.367528 1.374647 0.000000 6 C 5.026769 4.248487 2.746783 2.418096 1.388362 7 C 4.562468 3.802960 2.434716 2.845082 2.414913 8 C 3.271863 2.501704 1.391123 2.435468 2.743103 9 H 3.310773 2.695318 2.144844 3.411921 3.826207 10 H 5.381954 4.675060 3.420169 3.926891 3.400075 11 O 6.365165 5.603295 4.102875 3.562950 2.256490 12 C 6.671080 5.967784 4.540283 3.580114 2.233014 13 O 5.678823 4.972456 3.687516 2.470297 1.371831 14 H 6.991480 6.448717 5.056787 4.107308 2.854284 15 H 7.562120 6.774815 5.366881 4.364693 3.056646 16 H 3.342548 2.739314 2.180743 1.082412 2.147150 17 H 2.005866 1.110807 2.224649 3.107652 4.328083 6 7 8 9 10 6 C 0.000000 7 C 1.374531 0.000000 8 C 2.366756 1.402644 0.000000 9 H 3.350570 2.148649 1.083181 0.000000 10 H 2.148059 1.081831 2.174228 2.495549 0.000000 11 O 1.372683 2.474306 3.688543 4.600851 2.798625 12 C 2.233175 3.581201 4.538974 5.563363 4.126119 13 O 2.256646 3.561176 4.098813 5.180901 4.403751 14 H 2.854242 4.108613 5.057005 6.051753 4.591221 15 H 3.057355 4.366838 5.364960 6.376852 4.822646 16 H 3.401922 3.927435 3.423747 4.315172 5.009218 17 H 4.834233 4.373100 3.094311 3.169878 5.197540 11 12 13 14 15 11 O 0.000000 12 C 1.432963 0.000000 13 O 2.311366 1.433788 0.000000 14 H 2.072505 1.095451 2.072443 0.000000 15 H 2.068231 1.088953 2.068716 1.808037 0.000000 16 H 4.402412 4.120466 2.790299 4.584338 4.815472 17 H 6.160536 6.537560 5.497793 7.147762 7.227861 16 17 16 H 0.000000 17 H 3.223027 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0863676 0.7114260 0.5960163 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.0541812042 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.12D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.005050 -0.003277 0.008407 Rot= 1.000000 0.000072 -0.000452 -0.000439 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.251330580 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000069330 -0.000043179 -0.000149253 2 6 0.000193122 -0.000072679 0.000122706 3 6 -0.000126398 0.000212800 0.000054306 4 6 -0.000017643 0.000006323 0.000050749 5 6 -0.000082489 -0.000006632 0.000025377 6 6 -0.000045812 0.000006814 -0.000128050 7 6 -0.000032694 0.000092962 0.000045542 8 6 0.000022799 -0.000158159 0.000024373 9 1 0.000021247 0.000043493 0.000019262 10 1 -0.000003062 -0.000012263 0.000001436 11 8 -0.000113669 0.000016208 0.000059194 12 6 0.000174569 -0.000146263 -0.000038859 13 8 0.000098364 0.000066795 -0.000010335 14 1 0.000027978 0.000007861 0.000000331 15 1 -0.000029678 0.000020881 -0.000027783 16 1 -0.000016437 -0.000021888 -0.000032699 17 1 -0.000000868 -0.000013075 -0.000016296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212800 RMS 0.000077969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186836 RMS 0.000051349 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 11 out of 41 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 1 2 3 DE= -3.70D-05 DEPred=-3.42D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 1.4873D+00 2.1794D-01 Trust test= 1.08D+00 RLast= 7.26D-02 DXMaxT set to 8.84D-01 ITU= 1 1 0 Eigenvalues --- 0.00149 0.00925 0.01870 0.02039 0.02096 Eigenvalues --- 0.02166 0.02248 0.02277 0.02632 0.02779 Eigenvalues --- 0.04067 0.08763 0.09471 0.09863 0.11908 Eigenvalues --- 0.13243 0.14241 0.15782 0.15980 0.17087 Eigenvalues --- 0.19097 0.21992 0.22270 0.23111 0.24905 Eigenvalues --- 0.26004 0.28807 0.32071 0.32507 0.34152 Eigenvalues --- 0.34575 0.35194 0.35588 0.35782 0.35820 Eigenvalues --- 0.39163 0.41362 0.42026 0.45299 0.45595 Eigenvalues --- 0.47879 0.49245 0.51217 0.975041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.64705696D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08326 -0.08326 Iteration 1 RMS(Cart)= 0.00162669 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27591 0.00013 0.00002 0.00009 0.00011 2.27602 R2 2.83806 -0.00008 -0.00007 -0.00015 -0.00022 2.83784 R3 2.09912 -0.00001 -0.00003 0.00003 0.00000 2.09912 R4 2.65661 -0.00001 0.00005 0.00003 0.00008 2.65670 R5 2.62884 0.00003 -0.00003 0.00000 -0.00003 2.62881 R6 2.59771 -0.00003 -0.00005 -0.00004 -0.00010 2.59761 R7 2.04546 0.00003 0.00003 0.00005 0.00008 2.04554 R8 2.62362 -0.00006 0.00005 -0.00018 -0.00013 2.62349 R9 2.59238 0.00014 -0.00003 0.00029 0.00026 2.59264 R10 2.59749 0.00004 -0.00003 0.00011 0.00007 2.59756 R11 2.59400 0.00002 0.00007 -0.00002 0.00005 2.59404 R12 2.65061 -0.00002 0.00002 -0.00006 -0.00005 2.65057 R13 2.04436 0.00000 -0.00001 0.00001 0.00001 2.04437 R14 2.04692 -0.00002 0.00000 -0.00005 -0.00005 2.04687 R15 2.70791 0.00014 -0.00006 0.00056 0.00050 2.70841 R16 2.70947 0.00003 0.00004 -0.00013 -0.00009 2.70938 R17 2.07010 0.00000 0.00000 0.00002 0.00002 2.07012 R18 2.05782 -0.00001 -0.00001 -0.00004 -0.00005 2.05778 A1 2.16463 0.00012 0.00010 0.00030 0.00039 2.16502 A2 2.09496 -0.00008 -0.00003 -0.00039 -0.00043 2.09453 A3 2.02360 -0.00005 -0.00005 0.00009 0.00004 2.02363 A4 2.08108 -0.00019 -0.00035 -0.00100 -0.00135 2.07973 A5 2.08848 0.00018 0.00043 0.00090 0.00132 2.08980 A6 2.11348 0.00001 -0.00002 0.00010 0.00007 2.11355 A7 2.03755 0.00004 0.00003 0.00011 0.00014 2.03769 A8 2.12735 -0.00004 -0.00007 -0.00015 -0.00023 2.12713 A9 2.11825 0.00000 0.00004 0.00004 0.00007 2.11832 A10 2.13155 -0.00006 -0.00001 -0.00026 -0.00028 2.13127 A11 2.23698 0.00004 0.00013 0.00012 0.00025 2.23723 A12 1.91433 0.00002 -0.00011 0.00015 0.00003 1.91436 A13 2.12695 0.00006 -0.00000 0.00024 0.00024 2.12719 A14 1.91326 -0.00001 0.00003 -0.00013 -0.00010 1.91316 A15 2.24257 -0.00004 -0.00003 -0.00011 -0.00013 2.24244 A16 2.04035 -0.00001 0.00001 -0.00002 -0.00001 2.04035 A17 2.12079 0.00001 -0.00001 0.00002 0.00001 2.12080 A18 2.12204 0.00000 0.00000 -0.00001 -0.00001 2.12204 A19 2.11642 -0.00004 0.00001 -0.00018 -0.00016 2.11626 A20 2.08866 0.00004 -0.00001 0.00023 0.00022 2.08888 A21 2.07801 -0.00000 -0.00001 -0.00003 -0.00004 2.07797 A22 1.84082 0.00005 -0.00003 0.00006 0.00003 1.84085 A23 1.87563 -0.00008 -0.00007 -0.00025 -0.00032 1.87531 A24 1.90907 0.00005 -0.00015 0.00051 0.00036 1.90944 A25 1.90999 0.00002 -0.00006 -0.00007 -0.00013 1.90985 A26 1.90799 0.00004 0.00016 0.00024 0.00040 1.90839 A27 1.90966 -0.00003 0.00010 -0.00055 -0.00045 1.90921 A28 1.95000 0.00000 0.00003 0.00009 0.00012 1.95012 A29 1.84064 0.00001 0.00008 -0.00008 -0.00000 1.84064 D1 1.57080 -0.00009 -0.00000 0.00000 -0.00000 1.57080 D2 -1.58907 -0.00005 0.00219 -0.00000 0.00219 -1.58688 D3 -1.57174 -0.00001 0.00175 -0.00039 0.00135 -1.57039 D4 1.55158 0.00003 0.00394 -0.00040 0.00355 1.55512 D5 3.13599 0.00006 0.00139 0.00121 0.00259 3.13858 D6 -0.01468 0.00002 0.00151 -0.00035 0.00115 -0.01353 D7 0.01294 0.00001 -0.00085 0.00120 0.00035 0.01329 D8 -3.13773 -0.00003 -0.00073 -0.00036 -0.00108 -3.13882 D9 -3.13494 -0.00002 -0.00147 0.00012 -0.00135 -3.13629 D10 0.02113 -0.00005 -0.00145 -0.00120 -0.00266 0.01847 D11 -0.01196 0.00002 0.00076 0.00011 0.00087 -0.01109 D12 -3.13908 -0.00001 0.00078 -0.00122 -0.00044 -3.13952 D13 -0.00663 -0.00002 0.00043 -0.00111 -0.00067 -0.00730 D14 -3.11776 -0.00002 0.00027 -0.00128 -0.00101 -3.11877 D15 -3.13919 0.00002 0.00031 0.00045 0.00076 -3.13843 D16 0.03287 0.00001 0.00015 0.00027 0.00042 0.03328 D17 -0.00100 -0.00001 0.00010 -0.00033 -0.00024 -0.00124 D18 -3.11424 -0.00001 -0.00011 -0.00037 -0.00047 -3.11472 D19 3.11516 -0.00000 0.00024 -0.00018 0.00005 3.11521 D20 0.00192 -0.00000 0.00003 -0.00022 -0.00019 0.00173 D21 -3.00979 0.00003 0.00033 0.00085 0.00118 -3.00862 D22 0.15920 0.00003 0.00018 0.00070 0.00088 0.16007 D23 0.00246 0.00004 -0.00021 0.00163 0.00142 0.00389 D24 -3.13916 -0.00000 -0.00029 0.00019 -0.00010 -3.13925 D25 3.10994 0.00004 0.00003 0.00168 0.00171 3.11165 D26 -0.03168 0.00000 -0.00004 0.00023 0.00019 -0.03149 D27 -0.16226 -0.00002 -0.00023 -0.00033 -0.00056 -0.16282 D28 3.01009 -0.00002 -0.00045 -0.00037 -0.00082 3.00927 D29 0.00395 -0.00004 -0.00021 -0.00152 -0.00173 0.00223 D30 3.13116 -0.00001 -0.00022 -0.00020 -0.00042 3.13073 D31 -3.13761 -0.00000 -0.00014 -0.00007 -0.00021 -3.13782 D32 -0.01041 0.00003 -0.00015 0.00125 0.00109 -0.00931 D33 0.25819 0.00003 0.00033 0.00074 0.00107 0.25925 D34 -1.81139 -0.00000 0.00026 0.00031 0.00057 -1.81082 D35 2.33026 -0.00005 0.00037 -0.00009 0.00027 2.33054 D36 -0.25706 -0.00002 -0.00033 -0.00083 -0.00116 -0.25821 D37 1.81322 0.00001 -0.00046 -0.00023 -0.00069 1.81254 D38 -2.32934 0.00002 -0.00026 -0.00031 -0.00057 -2.32991 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006353 0.001800 NO RMS Displacement 0.001627 0.001200 NO Predicted change in Energy=-8.236798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.506026 -0.949935 0.689195 2 6 0 -0.010740 0.028153 1.187855 3 6 0 1.205857 -0.001186 2.067734 4 6 0 2.477782 0.125413 1.482387 5 6 0 3.556480 0.095667 2.333880 6 6 0 3.408951 -0.043179 3.707312 7 6 0 2.172454 -0.157789 4.296703 8 6 0 1.058521 -0.133085 3.444716 9 1 0 0.067698 -0.231025 3.871220 10 1 0 2.064252 -0.263589 5.367901 11 8 0 4.642081 -0.006611 4.309291 12 6 0 5.592404 -0.061092 3.237817 13 8 0 4.886617 0.222246 2.022416 14 1 0 6.020953 -1.067721 3.182304 15 1 0 6.359484 0.695595 3.395233 16 1 0 2.606861 0.231279 0.412883 17 1 0 -0.455272 1.029839 1.006439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204419 0.000000 3 C 2.393959 1.501718 0.000000 4 C 3.269348 2.507778 1.405863 0.000000 5 C 4.505799 3.747398 2.367624 1.374596 0.000000 6 C 5.025762 4.248181 2.746562 2.417807 1.388294 7 C 4.562441 3.803400 2.434571 2.844961 2.415045 8 C 3.272300 2.502546 1.391109 2.435540 2.743370 9 H 3.312291 2.696993 2.144946 3.412049 3.826453 10 H 5.382164 4.675841 3.420058 3.926774 3.400161 11 O 6.363801 5.602974 4.102711 3.562725 2.256377 12 C 6.669060 5.967037 4.540317 3.580110 2.233083 13 O 5.677331 4.971747 3.687814 2.470525 1.371968 14 H 6.987913 6.446711 5.056176 4.106988 2.854281 15 H 7.560796 6.774788 5.367274 4.364825 3.056667 16 H 3.340910 2.737458 2.180684 1.082454 2.147183 17 H 2.005673 1.110809 2.224570 3.106014 4.327694 6 7 8 9 10 6 C 0.000000 7 C 1.374569 0.000000 8 C 2.366761 1.402619 0.000000 9 H 3.350541 2.148581 1.083157 0.000000 10 H 2.148104 1.081835 2.174205 2.495465 0.000000 11 O 1.372707 2.474282 3.688548 4.600788 2.798553 12 C 2.233431 3.581431 4.539172 5.563493 4.126272 13 O 2.256728 3.561389 4.099209 5.181266 4.403868 14 H 2.854448 4.108626 5.056494 6.051109 4.591181 15 H 3.057585 4.367165 5.365572 6.377441 4.822911 16 H 3.401756 3.927358 3.423759 4.315225 5.009144 17 H 4.835112 4.375072 3.096637 3.173365 5.200319 11 12 13 14 15 11 O 0.000000 12 C 1.433226 0.000000 13 O 2.311270 1.433741 0.000000 14 H 2.073002 1.095463 2.072697 0.000000 15 H 2.068348 1.088928 2.068338 1.808099 0.000000 16 H 4.402352 4.120582 2.790693 4.584007 4.815826 17 H 6.161662 6.537857 5.497290 7.146723 7.229036 16 17 16 H 0.000000 17 H 3.219731 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0840564 0.7116284 0.5961624 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.0561782354 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.12D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000343 -0.000469 0.000118 Rot= 1.000000 -0.000026 0.000019 -0.000105 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(RB3LYP) = -534.251331406 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002457 -0.000029068 -0.000032071 2 6 0.000041073 0.000016097 0.000029170 3 6 -0.000038245 0.000040990 -0.000016372 4 6 -0.000001060 -0.000040985 -0.000001190 5 6 -0.000041479 0.000009388 0.000003384 6 6 0.000034515 0.000014956 -0.000037547 7 6 0.000004512 -0.000012851 0.000014414 8 6 -0.000001390 -0.000002367 0.000003712 9 1 0.000004125 0.000009415 0.000002863 10 1 0.000002462 0.000000039 -0.000002032 11 8 -0.000002102 -0.000024778 0.000024052 12 6 0.000028906 0.000013910 0.000022289 13 8 0.000005335 0.000005026 -0.000035241 14 1 -0.000020603 0.000003859 0.000011909 15 1 -0.000001782 -0.000001594 0.000006822 16 1 -0.000010910 -0.000001590 -0.000004351 17 1 -0.000000900 -0.000000446 0.000010189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041479 RMS 0.000019729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043384 RMS 0.000012487 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 11 out of 41 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 1 2 3 4 DE= -8.26D-07 DEPred=-8.24D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.91D-03 DXMaxT set to 8.84D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00150 0.00944 0.01820 0.02038 0.02093 Eigenvalues --- 0.02159 0.02249 0.02276 0.02763 0.02812 Eigenvalues --- 0.04022 0.09002 0.09480 0.09880 0.11902 Eigenvalues --- 0.12472 0.14002 0.15812 0.15994 0.17026 Eigenvalues --- 0.19103 0.21628 0.22196 0.23087 0.24933 Eigenvalues --- 0.26195 0.29171 0.32112 0.32513 0.34167 Eigenvalues --- 0.34591 0.35196 0.35583 0.35780 0.35823 Eigenvalues --- 0.39135 0.41261 0.41996 0.44977 0.45592 Eigenvalues --- 0.47885 0.49254 0.51133 0.970701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.90568461D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92517 0.07872 -0.00389 Iteration 1 RMS(Cart)= 0.00021125 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27602 0.00004 -0.00001 0.00005 0.00005 2.27607 R2 2.83784 -0.00004 0.00001 -0.00013 -0.00012 2.83772 R3 2.09912 -0.00000 -0.00000 -0.00001 -0.00001 2.09911 R4 2.65670 -0.00001 -0.00000 0.00000 -0.00000 2.65670 R5 2.62881 0.00001 0.00000 0.00003 0.00003 2.62884 R6 2.59761 0.00001 0.00000 0.00000 0.00001 2.59762 R7 2.04554 0.00000 -0.00000 0.00002 0.00001 2.04555 R8 2.62349 -0.00001 0.00001 -0.00004 -0.00003 2.62347 R9 2.59264 0.00002 -0.00002 0.00006 0.00004 2.59268 R10 2.59756 0.00000 -0.00001 0.00002 0.00001 2.59757 R11 2.59404 -0.00000 -0.00000 -0.00000 -0.00000 2.59404 R12 2.65057 0.00001 0.00000 -0.00000 -0.00000 2.65057 R13 2.04437 -0.00000 -0.00000 -0.00000 -0.00001 2.04437 R14 2.04687 -0.00000 0.00000 -0.00001 -0.00001 2.04686 R15 2.70841 -0.00001 -0.00004 0.00003 -0.00001 2.70840 R16 2.70938 0.00004 0.00001 0.00011 0.00012 2.70950 R17 2.07012 -0.00001 -0.00000 -0.00004 -0.00004 2.07008 R18 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 A1 2.16502 0.00000 -0.00002 0.00006 0.00004 2.16506 A2 2.09453 0.00000 0.00003 -0.00002 0.00001 2.09454 A3 2.02363 -0.00001 -0.00000 -0.00004 -0.00005 2.02358 A4 2.07973 -0.00003 0.00009 -0.00028 -0.00019 2.07953 A5 2.08980 0.00003 -0.00008 0.00029 0.00021 2.09001 A6 2.11355 -0.00000 -0.00001 -0.00001 -0.00002 2.11353 A7 2.03769 0.00000 -0.00001 0.00005 0.00004 2.03772 A8 2.12713 -0.00001 0.00001 -0.00012 -0.00011 2.12702 A9 2.11832 0.00001 -0.00000 0.00007 0.00007 2.11839 A10 2.13127 0.00000 0.00002 -0.00005 -0.00003 2.13124 A11 2.23723 0.00002 -0.00001 0.00009 0.00007 2.23731 A12 1.91436 -0.00002 -0.00001 -0.00003 -0.00004 1.91432 A13 2.12719 -0.00000 -0.00002 0.00004 0.00002 2.12721 A14 1.91316 0.00003 0.00001 0.00011 0.00012 1.91328 A15 2.24244 -0.00003 0.00001 -0.00014 -0.00014 2.24230 A16 2.04035 0.00000 0.00000 0.00001 0.00001 2.04035 A17 2.12080 -0.00000 -0.00000 -0.00003 -0.00003 2.12077 A18 2.12204 0.00000 0.00000 0.00002 0.00002 2.12206 A19 2.11626 -0.00000 0.00001 -0.00002 -0.00001 2.11625 A20 2.08888 0.00001 -0.00002 0.00005 0.00003 2.08892 A21 2.07797 -0.00000 0.00000 -0.00002 -0.00002 2.07795 A22 1.84085 -0.00001 -0.00000 -0.00001 -0.00002 1.84084 A23 1.87531 0.00001 0.00002 0.00003 0.00005 1.87536 A24 1.90944 -0.00002 -0.00003 -0.00014 -0.00017 1.90927 A25 1.90985 -0.00000 0.00001 -0.00000 0.00001 1.90986 A26 1.90839 -0.00000 -0.00002 0.00000 -0.00002 1.90837 A27 1.90921 0.00001 0.00004 0.00003 0.00007 1.90928 A28 1.95012 0.00001 -0.00001 0.00007 0.00007 1.95018 A29 1.84064 -0.00001 0.00000 0.00001 0.00001 1.84065 D1 1.57080 -0.00002 0.00000 0.00000 -0.00000 1.57080 D2 -1.58688 -0.00002 -0.00006 0.00005 -0.00001 -1.58688 D3 -1.57039 -0.00001 -0.00002 -0.00014 -0.00016 -1.57055 D4 1.55512 -0.00000 -0.00008 -0.00009 -0.00017 1.55495 D5 3.13858 -0.00000 -0.00013 -0.00008 -0.00021 3.13837 D6 -0.01353 0.00001 -0.00002 -0.00006 -0.00007 -0.01360 D7 0.01329 -0.00001 -0.00007 -0.00014 -0.00021 0.01309 D8 -3.13882 -0.00000 0.00005 -0.00011 -0.00007 -3.13888 D9 -3.13629 -0.00001 0.00003 -0.00010 -0.00007 -3.13636 D10 0.01847 -0.00001 0.00013 -0.00030 -0.00016 0.01830 D11 -0.01109 0.00000 -0.00003 -0.00005 -0.00008 -0.01117 D12 -3.13952 0.00000 0.00007 -0.00024 -0.00017 -3.13970 D13 -0.00730 0.00001 0.00007 0.00024 0.00031 -0.00699 D14 -3.11877 0.00001 0.00009 0.00005 0.00013 -3.11864 D15 -3.13843 0.00000 -0.00004 0.00022 0.00018 -3.13825 D16 0.03328 -0.00000 -0.00002 0.00002 -0.00000 0.03328 D17 -0.00124 -0.00000 0.00002 -0.00016 -0.00014 -0.00138 D18 -3.11472 -0.00001 0.00003 -0.00031 -0.00028 -3.11499 D19 3.11521 0.00000 0.00001 0.00000 0.00001 3.11522 D20 0.00173 -0.00000 0.00002 -0.00014 -0.00013 0.00160 D21 -3.00862 -0.00000 -0.00007 0.00007 -0.00000 -3.00862 D22 0.16007 -0.00001 -0.00006 -0.00011 -0.00016 0.15991 D23 0.00389 -0.00000 -0.00012 -0.00003 -0.00015 0.00373 D24 -3.13925 -0.00000 -0.00001 -0.00001 -0.00002 -3.13927 D25 3.11165 -0.00000 -0.00013 0.00015 0.00002 3.11167 D26 -0.03149 0.00000 -0.00002 0.00016 0.00015 -0.03134 D27 -0.16282 0.00001 0.00003 0.00032 0.00035 -0.16247 D28 3.00927 0.00000 0.00004 0.00016 0.00020 3.00947 D29 0.00223 0.00001 0.00012 0.00014 0.00026 0.00248 D30 3.13073 0.00001 0.00002 0.00033 0.00035 3.13108 D31 -3.13782 0.00000 0.00001 0.00012 0.00013 -3.13769 D32 -0.00931 0.00000 -0.00009 0.00031 0.00022 -0.00909 D33 0.25925 -0.00001 -0.00006 -0.00039 -0.00046 0.25880 D34 -1.81082 -0.00000 -0.00003 -0.00034 -0.00037 -1.81118 D35 2.33054 0.00001 -0.00000 -0.00034 -0.00034 2.33020 D36 -0.25821 0.00001 0.00007 0.00030 0.00037 -0.25784 D37 1.81254 -0.00002 0.00003 0.00015 0.00018 1.81272 D38 -2.32991 0.00000 0.00003 0.00027 0.00030 -2.32961 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.455517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2044 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5017 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4059 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3911 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3746 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0825 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R9 R(5,13) 1.372 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3746 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3727 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4026 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0832 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4332 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4337 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0889 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.0465 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.008 -DE/DX = 0.0 ! ! A3 A(3,2,17) 115.9455 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.1595 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.7366 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.0973 -DE/DX = 0.0 ! ! A7 A(3,4,5) 116.7508 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.8753 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.371 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.1131 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.1839 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6847 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.8787 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.6159 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.4822 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.9032 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.513 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.5838 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.2527 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.6842 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.0589 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.4731 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4472 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.4028 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.4266 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.3426 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.3898 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7334 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.4609 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 90.0001 -DE/DX = 0.0 ! ! D2 D(1,2,3,8) -90.9213 -DE/DX = 0.0 ! ! D3 D(17,2,3,4) -89.9767 -DE/DX = 0.0 ! ! D4 D(17,2,3,8) 89.102 -DE/DX = 0.0 ! ! D5 D(2,3,4,5) 179.8275 -DE/DX = 0.0 ! ! D6 D(2,3,4,16) -0.7752 -DE/DX = 0.0 ! ! D7 D(8,3,4,5) 0.7617 -DE/DX = 0.0 ! ! D8 D(8,3,4,16) -179.841 -DE/DX = 0.0 ! ! D9 D(2,3,8,7) -179.6961 -DE/DX = 0.0 ! ! D10 D(2,3,8,9) 1.0582 -DE/DX = 0.0 ! ! D11 D(4,3,8,7) -0.6357 -DE/DX = 0.0 ! ! D12 D(4,3,8,9) -179.8814 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) -0.4183 -DE/DX = 0.0 ! ! D14 D(3,4,5,13) -178.6924 -DE/DX = 0.0 ! ! D15 D(16,4,5,6) -179.8189 -DE/DX = 0.0 ! ! D16 D(16,4,5,13) 1.9071 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -0.071 -DE/DX = 0.0 ! ! D18 D(4,5,6,11) -178.4602 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.4883 -DE/DX = 0.0 ! ! D20 D(13,5,6,11) 0.099 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -172.381 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 9.1716 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.2226 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.8659 -DE/DX = 0.0 ! ! D25 D(11,6,7,8) 178.2842 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.8043 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -9.3288 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 172.4186 -DE/DX = 0.0 ! ! D29 D(6,7,8,3) 0.1275 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 179.3778 -DE/DX = 0.0 ! ! D31 D(10,7,8,3) -179.7839 -DE/DX = 0.0 ! ! D32 D(10,7,8,9) -0.5336 -DE/DX = 0.0 ! ! D33 D(6,11,12,13) 14.8541 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -103.7522 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 133.53 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -14.7945 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 103.8506 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -133.4941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01521892 RMS(Int)= 0.01112047 Iteration 2 RMS(Cart)= 0.00046195 RMS(Int)= 0.01110879 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.01110879 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01110879 Iteration 1 RMS(Cart)= 0.00652679 RMS(Int)= 0.00472667 Iteration 2 RMS(Cart)= 0.00278986 RMS(Int)= 0.00527273 Iteration 3 RMS(Cart)= 0.00119011 RMS(Int)= 0.00578302 Iteration 4 RMS(Cart)= 0.00050732 RMS(Int)= 0.00603723 Iteration 5 RMS(Cart)= 0.00021620 RMS(Int)= 0.00615122 Iteration 6 RMS(Cart)= 0.00009213 RMS(Int)= 0.00620075 Iteration 7 RMS(Cart)= 0.00003926 RMS(Int)= 0.00622202 Iteration 8 RMS(Cart)= 0.00001673 RMS(Int)= 0.00623112 Iteration 9 RMS(Cart)= 0.00000713 RMS(Int)= 0.00623500 Iteration 10 RMS(Cart)= 0.00000304 RMS(Int)= 0.00623665 Iteration 11 RMS(Cart)= 0.00000129 RMS(Int)= 0.00623736 Iteration 12 RMS(Cart)= 0.00000055 RMS(Int)= 0.00623766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.584199 -0.941922 0.768995 2 6 0 -0.000075 0.032928 1.169535 3 6 0 1.213462 -0.021969 2.052332 4 6 0 2.487495 0.121022 1.474965 5 6 0 3.562417 0.094024 2.331317 6 6 0 3.409150 -0.048208 3.703578 7 6 0 2.170286 -0.165684 4.287022 8 6 0 1.060339 -0.143987 3.429769 9 1 0 0.067583 -0.238905 3.852437 10 1 0 2.057139 -0.268636 5.357985 11 8 0 4.639103 -0.006972 4.311626 12 6 0 5.594905 -0.053974 3.244788 13 8 0 4.893356 0.229039 2.026653 14 1 0 6.029263 -1.058059 3.188772 15 1 0 6.356954 0.706547 3.408060 16 1 0 2.620993 0.234493 0.406775 17 1 0 -0.429814 1.043241 1.000678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204976 0.000000 3 C 2.392666 1.501671 0.000000 4 C 3.326191 2.507798 1.406043 0.000000 5 C 4.550655 3.747642 2.368306 1.374600 0.000000 6 C 5.035607 4.248619 2.747426 2.417603 1.388099 7 C 4.535003 3.803766 2.435161 2.844378 2.414593 8 C 3.228146 2.502885 1.391283 2.434802 2.742925 9 H 3.229035 2.697486 2.144873 3.411435 3.826031 10 H 5.337491 4.676129 3.420523 3.926179 3.399721 11 O 6.380223 5.603240 4.103614 3.562646 2.256341 12 C 6.715603 5.968084 4.540927 3.580349 2.233235 13 O 5.740772 4.971798 3.688534 2.470668 1.372024 14 H 7.043201 6.451394 5.055385 4.107492 2.854444 15 H 7.606690 6.773225 5.368822 4.364907 3.056796 16 H 3.433425 2.737230 2.180544 1.082464 2.147062 17 H 2.004590 1.110819 2.222837 3.096147 4.313875 6 7 8 9 10 6 C 0.000000 7 C 1.374406 0.000000 8 C 2.366655 1.402617 0.000000 9 H 3.350313 2.148391 1.083154 0.000000 10 H 2.147926 1.081833 2.174204 2.495174 0.000000 11 O 1.372665 2.474036 3.688360 4.600375 2.798191 12 C 2.233393 3.581445 4.539230 5.563697 4.126435 13 O 2.256504 3.560925 4.098768 5.180786 4.403360 14 H 2.854788 4.110254 5.058044 6.054180 4.594175 15 H 3.057211 4.365954 5.364514 6.375543 4.820954 16 H 3.401473 3.926780 3.423066 4.314695 5.008548 17 H 4.820226 4.361431 3.087159 3.166043 5.185758 11 12 13 14 15 11 O 0.000000 12 C 1.433146 0.000000 13 O 2.311156 1.433917 0.000000 14 H 2.073193 1.095441 2.073023 0.000000 15 H 2.067983 1.088931 2.068434 1.808122 0.000000 16 H 4.402151 4.120884 2.790640 4.585466 4.815388 17 H 6.144855 6.522051 5.481943 7.136028 7.208958 16 17 16 H 0.000000 17 H 3.211575 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1313663 0.7067626 0.5938309 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9048998870 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.12D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.028003 -0.006798 0.026639 Rot= 0.999997 0.001287 -0.002030 0.000815 Ang= 0.29 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(RB3LYP) = -534.250721639 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002305693 0.000456330 -0.003666767 2 6 -0.008549340 -0.002356692 0.012557924 3 6 0.003216022 0.003602699 -0.003764593 4 6 0.000382057 -0.000463508 0.000557071 5 6 0.000208858 -0.000082700 -0.000321253 6 6 0.000128457 0.000077580 0.000083980 7 6 -0.000043849 0.000345527 -0.000194425 8 6 -0.000997071 -0.001937019 -0.000267221 9 1 0.000016977 -0.000232506 -0.000114004 10 1 -0.000077843 0.000068800 -0.000020962 11 8 -0.000039502 -0.000111835 0.000029615 12 6 -0.000009932 0.000156427 -0.000056833 13 8 0.000118223 -0.000088625 0.000038396 14 1 -0.000041710 -0.000012647 0.000014932 15 1 0.000018464 -0.000020159 -0.000028949 16 1 0.000091735 0.000006823 -0.000035553 17 1 0.003272760 0.000591506 -0.004811356 ------------------------------------------------------------------- Cartesian Forces: Max 0.012557924 RMS 0.002555309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005874980 RMS 0.001112658 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 12 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.00942 0.01820 0.02038 0.02094 Eigenvalues --- 0.02159 0.02249 0.02276 0.02772 0.02813 Eigenvalues --- 0.04028 0.09004 0.09480 0.09879 0.11900 Eigenvalues --- 0.12488 0.14001 0.15812 0.15995 0.17028 Eigenvalues --- 0.19102 0.21642 0.22190 0.23074 0.24935 Eigenvalues --- 0.26197 0.29169 0.32113 0.32513 0.34168 Eigenvalues --- 0.34592 0.35197 0.35584 0.35780 0.35823 Eigenvalues --- 0.39134 0.41261 0.41992 0.44975 0.45589 Eigenvalues --- 0.47883 0.49254 0.51133 0.970701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.05212424D-03 EMin= 1.50000275D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03816983 RMS(Int)= 0.00427098 Iteration 2 RMS(Cart)= 0.00475207 RMS(Int)= 0.00073192 Iteration 3 RMS(Cart)= 0.00005832 RMS(Int)= 0.00072989 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00072989 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000524 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27707 -0.00027 0.00000 -0.00068 -0.00068 2.27639 R2 2.83775 -0.00005 0.00000 -0.00104 -0.00104 2.83671 R3 2.09914 0.00000 0.00000 -0.00041 -0.00041 2.09874 R4 2.65704 0.00035 0.00000 -0.00023 -0.00016 2.65688 R5 2.62914 -0.00038 0.00000 -0.00067 -0.00060 2.62854 R6 2.59762 -0.00004 0.00000 -0.00005 -0.00004 2.59758 R7 2.04556 0.00005 0.00000 0.00052 0.00052 2.04608 R8 2.62313 0.00010 0.00000 0.00015 0.00008 2.62321 R9 2.59275 0.00004 0.00000 0.00045 0.00045 2.59320 R10 2.59725 0.00025 0.00000 -0.00001 -0.00009 2.59716 R11 2.59396 -0.00002 0.00000 0.00055 0.00055 2.59451 R12 2.65056 -0.00004 0.00000 0.00048 0.00047 2.65103 R13 2.04437 -0.00002 0.00000 -0.00003 -0.00003 2.04434 R14 2.04686 -0.00004 0.00000 -0.00073 -0.00073 2.04613 R15 2.70825 0.00007 0.00000 0.00025 0.00025 2.70850 R16 2.70971 -0.00006 0.00000 0.00143 0.00143 2.71114 R17 2.07008 -0.00001 0.00000 -0.00040 -0.00040 2.06968 R18 2.05778 -0.00001 0.00000 -0.00007 -0.00007 2.05771 A1 2.16227 0.00106 0.00000 0.00237 -0.00141 2.16086 A2 2.09180 -0.00020 0.00000 0.00811 0.00432 2.09613 A3 2.02111 0.00028 0.00000 0.00858 0.00480 2.02591 A4 2.07960 0.00173 0.00000 -0.00613 -0.00701 2.07259 A5 2.09012 -0.00194 0.00000 0.00754 0.00665 2.09677 A6 2.11203 0.00025 0.00000 0.00230 0.00169 2.11371 A7 2.03841 0.00004 0.00000 -0.00036 -0.00024 2.03817 A8 2.12660 0.00007 0.00000 0.00079 0.00072 2.12732 A9 2.11810 -0.00011 0.00000 -0.00036 -0.00043 2.11767 A10 2.13122 -0.00024 0.00000 -0.00074 -0.00075 2.13047 A11 2.23738 0.00019 0.00000 0.00089 0.00089 2.23827 A12 1.91422 0.00004 0.00000 -0.00006 -0.00006 1.91416 A13 2.12698 0.00002 0.00000 0.00092 0.00082 2.12780 A14 1.91336 -0.00004 0.00000 0.00066 0.00069 1.91405 A15 2.24234 0.00002 0.00000 -0.00132 -0.00128 2.24106 A16 2.04039 0.00020 0.00000 0.00016 0.00010 2.04049 A17 2.12075 -0.00002 0.00000 -0.00026 -0.00024 2.12051 A18 2.12204 -0.00018 0.00000 0.00011 0.00012 2.12216 A19 2.11690 -0.00026 0.00000 -0.00132 -0.00124 2.11566 A20 2.08851 0.00005 0.00000 0.00021 0.00015 2.08866 A21 2.07767 0.00022 0.00000 0.00124 0.00118 2.07885 A22 1.84092 -0.00001 0.00000 -0.00025 -0.00026 1.84066 A23 1.87508 0.00006 0.00000 0.00038 0.00037 1.87546 A24 1.90983 -0.00007 0.00000 -0.00165 -0.00164 1.90818 A25 1.90944 0.00005 0.00000 0.00061 0.00061 1.91005 A26 1.90865 -0.00003 0.00000 -0.00027 -0.00026 1.90839 A27 1.90913 -0.00001 0.00000 0.00009 0.00009 1.90922 A28 1.95018 0.00001 0.00000 0.00082 0.00082 1.95100 A29 1.84060 -0.00005 0.00000 0.00006 0.00005 1.84065 D1 1.72787 -0.00443 0.00000 0.00000 0.00000 1.72788 D2 -1.47082 -0.00375 0.00000 0.07319 0.07317 -1.39765 D3 -1.54994 0.00519 0.00000 0.16214 0.16211 -1.38783 D4 1.53455 0.00587 0.00000 0.23533 0.23527 1.76982 D5 3.11614 0.00025 0.00000 0.04294 0.04269 -3.12436 D6 -0.03868 0.00031 0.00000 0.04856 0.04836 0.00968 D7 0.03238 -0.00037 0.00000 -0.03137 -0.03138 0.00100 D8 -3.12243 -0.00031 0.00000 -0.02575 -0.02571 3.13505 D9 -3.11431 -0.00021 0.00000 -0.03431 -0.03460 3.13428 D10 0.04306 -0.00031 0.00000 -0.04360 -0.04383 -0.00077 D11 -0.03090 0.00053 0.00000 0.03999 0.04003 0.00913 D12 3.12647 0.00043 0.00000 0.03070 0.03080 -3.12592 D13 -0.01531 0.00006 0.00000 0.00870 0.00863 -0.00667 D14 -3.12463 0.00007 0.00000 0.00480 0.00479 -3.11984 D15 3.13944 -0.00001 0.00000 0.00309 0.00298 -3.14076 D16 0.03012 0.00001 0.00000 -0.00080 -0.00086 0.02926 D17 -0.00419 0.00013 0.00000 0.00648 0.00650 0.00231 D18 -3.11408 0.00003 0.00000 -0.00165 -0.00163 -3.11571 D19 3.11046 0.00012 0.00000 0.00975 0.00973 3.12019 D20 0.00057 0.00001 0.00000 0.00161 0.00159 0.00217 D21 -3.00939 -0.00006 0.00000 0.00062 0.00060 -3.00879 D22 0.16123 -0.00004 0.00000 -0.00286 -0.00284 0.15839 D23 0.00683 0.00001 0.00000 0.00079 0.00082 0.00765 D24 -3.13325 -0.00014 0.00000 -0.00852 -0.00853 3.14140 D25 3.11028 0.00014 0.00000 0.01063 0.01065 3.12093 D26 -0.02981 -0.00001 0.00000 0.00132 0.00129 -0.02851 D27 -0.16222 0.00002 0.00000 0.00031 0.00032 -0.16190 D28 3.01376 -0.00009 0.00000 -0.00857 -0.00855 3.00522 D29 0.01052 -0.00034 0.00000 -0.02370 -0.02374 -0.01321 D30 3.13644 -0.00024 0.00000 -0.01447 -0.01456 3.12188 D31 -3.13257 -0.00019 0.00000 -0.01438 -0.01437 3.13624 D32 -0.00666 -0.00008 0.00000 -0.00516 -0.00520 -0.01186 D33 0.25932 -0.00003 0.00000 -0.00210 -0.00210 0.25722 D34 -1.81115 0.00001 0.00000 -0.00109 -0.00109 -1.81224 D35 2.33015 0.00002 0.00000 -0.00144 -0.00144 2.32871 D36 -0.25896 0.00005 0.00000 0.00297 0.00296 -0.25600 D37 1.81226 -0.00002 0.00000 0.00108 0.00107 1.81333 D38 -2.32999 -0.00003 0.00000 0.00198 0.00197 -2.32802 Item Value Threshold Converged? Maximum Force 0.005781 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.288608 0.001800 NO RMS Displacement 0.041859 0.001200 NO Predicted change in Energy=-1.131454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.583083 -0.963828 0.820614 2 6 0 -0.009034 0.029736 1.187217 3 6 0 1.201288 0.015516 2.075072 4 6 0 2.472034 0.148294 1.488302 5 6 0 3.553001 0.108945 2.336496 6 6 0 3.408077 -0.045791 3.708354 7 6 0 2.173455 -0.171518 4.298918 8 6 0 1.057560 -0.146113 3.449117 9 1 0 0.068598 -0.260831 3.874770 10 1 0 2.068359 -0.291980 5.368857 11 8 0 4.642124 -0.017475 4.309464 12 6 0 5.591041 -0.059023 3.236098 13 8 0 4.883022 0.237440 2.024031 14 1 0 6.019132 -1.064912 3.169380 15 1 0 6.357811 0.696361 3.400862 16 1 0 2.598865 0.268716 0.419780 17 1 0 -0.353891 1.029442 0.847953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204616 0.000000 3 C 2.390975 1.501122 0.000000 4 C 3.319091 2.502080 1.405960 0.000000 5 C 4.533865 3.743688 2.368042 1.374580 0.000000 6 C 5.011108 4.247174 2.746141 2.417122 1.388143 7 C 4.508310 3.806106 2.434252 2.844466 2.415141 8 C 3.204590 2.506937 1.390964 2.435612 2.744122 9 H 3.201057 2.704329 2.144357 3.411615 3.826759 10 H 5.307357 4.680296 3.419852 3.926258 3.400017 11 O 6.353775 5.602135 4.102798 3.563106 2.257161 12 C 6.691267 5.963776 4.541307 3.581338 2.234078 13 O 5.724471 4.967455 3.688770 2.471400 1.372262 14 H 7.008293 6.439410 5.057317 4.108503 2.855423 15 H 7.588803 6.773576 5.367588 4.365494 3.056943 16 H 3.435786 2.728957 2.181128 1.082740 2.147021 17 H 2.006589 1.110603 2.225410 3.028584 4.280990 6 7 8 9 10 6 C 0.000000 7 C 1.374360 0.000000 8 C 2.366897 1.402865 0.000000 9 H 3.350531 2.149024 1.082768 0.000000 10 H 2.147726 1.081816 2.174487 2.496459 0.000000 11 O 1.372955 2.473493 3.688610 4.600578 2.796772 12 C 2.233502 3.580800 4.539319 5.562913 4.124587 13 O 2.256685 3.561476 4.100262 5.181910 4.403462 14 H 2.854244 4.106487 5.053676 6.045906 4.587345 15 H 3.057167 4.366756 5.367007 6.379264 4.821745 16 H 3.401244 3.927147 3.424118 4.315046 5.008910 17 H 4.846693 4.442853 3.184364 3.317367 5.296416 11 12 13 14 15 11 O 0.000000 12 C 1.433277 0.000000 13 O 2.312189 1.434674 0.000000 14 H 2.071971 1.095229 2.073328 0.000000 15 H 2.068502 1.088894 2.069125 1.808417 0.000000 16 H 4.403005 4.122157 2.791410 4.586621 4.816577 17 H 6.167517 6.498478 5.425466 7.098645 7.188549 16 17 16 H 0.000000 17 H 3.079091 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1158329 0.7093993 0.5962102 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.1107483382 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.031521 0.003173 0.042961 Rot= 0.999997 -0.000647 -0.002444 -0.000714 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.251853771 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002078381 0.000172446 0.002012714 2 6 0.002504948 -0.000066837 -0.002077447 3 6 -0.000802517 -0.002022144 0.000228293 4 6 0.000332037 0.002341131 0.000255850 5 6 0.000171075 -0.000153851 -0.000275474 6 6 0.000202570 -0.000094240 0.000556367 7 6 -0.000385431 -0.000179458 -0.000115439 8 6 0.000305633 -0.000201885 0.000253436 9 1 -0.000122545 -0.000062376 -0.000109639 10 1 -0.000013387 0.000054165 0.000012978 11 8 -0.000280601 0.000185354 -0.000388332 12 6 -0.000318698 0.000010056 -0.000206163 13 8 0.000072459 -0.000134593 0.000296625 14 1 0.000126219 -0.000031251 -0.000084243 15 1 0.000003309 0.000001961 -0.000052539 16 1 0.000021987 0.000152469 0.000064434 17 1 0.000261323 0.000029054 -0.000371420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504948 RMS 0.000781319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002988322 RMS 0.000463730 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 12 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.13D-03 DEPred=-1.13D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 1.4873D+00 9.4949D-01 Trust test= 1.00D+00 RLast= 3.16D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00912 0.01821 0.02050 0.02092 Eigenvalues --- 0.02158 0.02248 0.02276 0.02793 0.02845 Eigenvalues --- 0.04116 0.09002 0.09481 0.09881 0.11902 Eigenvalues --- 0.12275 0.13988 0.15798 0.15993 0.17020 Eigenvalues --- 0.19108 0.21621 0.22204 0.23095 0.24954 Eigenvalues --- 0.26176 0.29179 0.32104 0.32512 0.34166 Eigenvalues --- 0.34589 0.35192 0.35582 0.35780 0.35823 Eigenvalues --- 0.39143 0.41257 0.41991 0.44984 0.45598 Eigenvalues --- 0.47877 0.49260 0.51140 0.970801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.87331465D-05 EMin= 1.49788598D-03 Quartic linear search produced a step of 0.11936. Iteration 1 RMS(Cart)= 0.01081030 RMS(Int)= 0.00014719 Iteration 2 RMS(Cart)= 0.00013000 RMS(Int)= 0.00010137 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010137 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27639 0.00024 -0.00008 0.00033 0.00025 2.27664 R2 2.83671 -0.00030 -0.00012 -0.00148 -0.00161 2.83510 R3 2.09874 0.00006 -0.00005 0.00061 0.00056 2.09930 R4 2.65688 0.00026 -0.00002 0.00048 0.00048 2.65736 R5 2.62854 0.00004 -0.00007 0.00036 0.00031 2.62885 R6 2.59758 -0.00022 -0.00000 -0.00065 -0.00066 2.59692 R7 2.04608 -0.00004 0.00006 -0.00016 -0.00010 2.04598 R8 2.62321 0.00024 0.00001 0.00075 0.00073 2.62394 R9 2.59320 -0.00018 0.00005 -0.00004 0.00001 2.59321 R10 2.59716 0.00018 -0.00001 0.00049 0.00046 2.59762 R11 2.59451 -0.00034 0.00007 -0.00136 -0.00129 2.59321 R12 2.65103 -0.00026 0.00006 -0.00069 -0.00064 2.65039 R13 2.04434 0.00001 -0.00000 -0.00000 -0.00001 2.04433 R14 2.04613 0.00008 -0.00009 0.00023 0.00014 2.04627 R15 2.70850 0.00004 0.00003 0.00006 0.00009 2.70859 R16 2.71114 -0.00044 0.00017 -0.00132 -0.00114 2.71000 R17 2.06968 0.00008 -0.00005 0.00020 0.00015 2.06984 R18 2.05771 -0.00000 -0.00001 0.00003 0.00002 2.05773 A1 2.16086 0.00068 -0.00017 0.00235 0.00169 2.16255 A2 2.09613 -0.00030 0.00052 -0.00155 -0.00152 2.09461 A3 2.02591 -0.00033 0.00057 -0.00070 -0.00061 2.02530 A4 2.07259 0.00041 -0.00084 0.00261 0.00151 2.07410 A5 2.09677 -0.00043 0.00079 -0.00279 -0.00226 2.09451 A6 2.11371 0.00002 0.00020 -0.00012 -0.00008 2.11364 A7 2.03817 -0.00006 -0.00003 -0.00047 -0.00045 2.03771 A8 2.12732 0.00007 0.00009 0.00045 0.00051 2.12783 A9 2.11767 -0.00001 -0.00005 0.00003 -0.00004 2.11763 A10 2.13047 0.00000 -0.00009 0.00056 0.00048 2.13094 A11 2.23827 -0.00011 0.00011 -0.00091 -0.00081 2.23747 A12 1.91416 0.00011 -0.00001 0.00033 0.00032 1.91448 A13 2.12780 0.00003 0.00010 -0.00017 -0.00010 2.12770 A14 1.91405 -0.00027 0.00008 -0.00086 -0.00077 1.91327 A15 2.24106 0.00024 -0.00015 0.00101 0.00088 2.24194 A16 2.04049 -0.00007 0.00001 -0.00050 -0.00050 2.03999 A17 2.12051 0.00005 -0.00003 0.00031 0.00028 2.12079 A18 2.12216 0.00003 0.00001 0.00019 0.00021 2.12237 A19 2.11566 0.00009 -0.00015 0.00068 0.00057 2.11623 A20 2.08866 -0.00019 0.00002 -0.00164 -0.00165 2.08701 A21 2.07885 0.00010 0.00014 0.00096 0.00107 2.07992 A22 1.84066 0.00015 -0.00003 0.00062 0.00058 1.84124 A23 1.87546 0.00001 0.00004 -0.00001 0.00003 1.87549 A24 1.90818 0.00013 -0.00020 0.00102 0.00083 1.90901 A25 1.91005 0.00002 0.00007 0.00017 0.00025 1.91029 A26 1.90839 -0.00001 -0.00003 -0.00029 -0.00032 1.90807 A27 1.90922 -0.00009 0.00001 -0.00043 -0.00042 1.90880 A28 1.95100 -0.00005 0.00010 -0.00045 -0.00035 1.95064 A29 1.84065 -0.00002 0.00001 -0.00009 -0.00009 1.84056 D1 1.72788 0.00299 0.00000 0.00000 0.00000 1.72788 D2 -1.39765 0.00242 0.00873 0.02124 0.02996 -1.36769 D3 -1.38783 0.00070 0.01935 -0.00427 0.01507 -1.37276 D4 1.76982 0.00014 0.02808 0.01696 0.04503 1.81486 D5 -3.12436 -0.00017 0.00509 0.01965 0.02475 -3.09962 D6 0.00968 -0.00025 0.00577 0.02109 0.02686 0.03654 D7 0.00100 0.00040 -0.00375 -0.00183 -0.00557 -0.00457 D8 3.13505 0.00032 -0.00307 -0.00039 -0.00346 3.13159 D9 3.13428 0.00022 -0.00413 -0.01811 -0.02224 3.11204 D10 -0.00077 0.00033 -0.00523 -0.01604 -0.02127 -0.02205 D11 0.00913 -0.00037 0.00478 0.00362 0.00840 0.01753 D12 -3.12592 -0.00025 0.00368 0.00569 0.00937 -3.11655 D13 -0.00667 -0.00022 0.00103 -0.00102 0.00001 -0.00666 D14 -3.11984 -0.00014 0.00057 0.00003 0.00060 -3.11924 D15 -3.14076 -0.00014 0.00036 -0.00245 -0.00209 3.14033 D16 0.02926 -0.00006 -0.00010 -0.00140 -0.00150 0.02775 D17 0.00231 -0.00000 0.00078 0.00220 0.00298 0.00529 D18 -3.11571 0.00008 -0.00019 0.00299 0.00279 -3.11292 D19 3.12019 -0.00007 0.00116 0.00131 0.00247 3.12267 D20 0.00217 0.00001 0.00019 0.00209 0.00228 0.00445 D21 -3.00879 -0.00004 0.00007 -0.00250 -0.00243 -3.01122 D22 0.15839 0.00003 -0.00034 -0.00157 -0.00191 0.15648 D23 0.00765 0.00005 0.00010 -0.00045 -0.00035 0.00730 D24 3.14140 0.00011 -0.00102 0.00033 -0.00069 3.14071 D25 3.12093 -0.00005 0.00127 -0.00142 -0.00015 3.12078 D26 -0.02851 0.00001 0.00015 -0.00064 -0.00049 -0.02900 D27 -0.16190 -0.00003 0.00004 -0.00162 -0.00158 -0.16349 D28 3.00522 0.00006 -0.00102 -0.00075 -0.00177 3.00345 D29 -0.01321 0.00013 -0.00283 -0.00240 -0.00523 -0.01844 D30 3.12188 0.00001 -0.00174 -0.00447 -0.00621 3.11567 D31 3.13624 0.00007 -0.00172 -0.00318 -0.00489 3.13135 D32 -0.01186 -0.00005 -0.00062 -0.00525 -0.00587 -0.01773 D33 0.25722 0.00008 -0.00025 0.00077 0.00052 0.25774 D34 -1.81224 0.00002 -0.00013 0.00056 0.00043 -1.81181 D35 2.32871 -0.00002 -0.00017 0.00035 0.00017 2.32888 D36 -0.25600 -0.00003 0.00035 0.00063 0.00098 -0.25502 D37 1.81333 0.00011 0.00013 0.00169 0.00181 1.81515 D38 -2.32802 -0.00001 0.00024 0.00066 0.00090 -2.32712 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.051087 0.001800 NO RMS Displacement 0.010834 0.001200 NO Predicted change in Energy=-3.222728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.578943 -0.978087 0.840614 2 6 0 -0.009152 0.024200 1.190149 3 6 0 1.200478 0.032984 2.077581 4 6 0 2.471626 0.162175 1.490271 5 6 0 3.552388 0.113953 2.337704 6 6 0 3.407771 -0.045986 3.709390 7 6 0 2.172913 -0.171771 4.300011 8 6 0 1.057428 -0.140408 3.450429 9 1 0 0.068037 -0.260631 3.873746 10 1 0 2.067704 -0.296917 5.369398 11 8 0 4.642004 -0.022459 4.308757 12 6 0 5.590157 -0.063822 3.234643 13 8 0 4.882621 0.238086 2.024355 14 1 0 6.015776 -1.070592 3.164154 15 1 0 6.359246 0.688943 3.400660 16 1 0 2.598656 0.288479 0.422505 17 1 0 -0.350353 1.014832 0.820919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204747 0.000000 3 C 2.391378 1.500272 0.000000 4 C 3.320876 2.502673 1.406216 0.000000 5 C 4.527883 3.742927 2.367636 1.374232 0.000000 6 C 4.999258 4.245806 2.746122 2.417476 1.388531 7 C 4.493360 3.804083 2.434492 2.845239 2.415623 8 C 3.192264 2.504706 1.391129 2.435926 2.743662 9 H 3.183271 2.699774 2.143558 3.411299 3.826283 10 H 5.289481 4.677880 3.420084 3.927028 3.400627 11 O 6.340309 5.600102 4.101868 3.562091 2.256307 12 C 6.680197 5.961540 4.540644 3.580383 2.233519 13 O 5.719178 4.967000 3.688235 2.470608 1.372267 14 H 6.992690 6.433896 5.058223 4.108844 2.855600 15 H 7.580981 6.773827 5.365977 4.363560 3.055968 16 H 3.446177 2.731261 2.181618 1.082688 2.146637 17 H 2.006082 1.110901 2.224477 3.023015 4.282943 6 7 8 9 10 6 C 0.000000 7 C 1.374601 0.000000 8 C 2.366451 1.402526 0.000000 9 H 3.350659 2.149443 1.082841 0.000000 10 H 2.148109 1.081813 2.174303 2.497391 0.000000 11 O 1.372270 2.473617 3.687794 4.600776 2.797733 12 C 2.233497 3.581091 4.538509 5.562463 4.125432 13 O 2.257260 3.562177 4.099884 5.181620 4.404463 14 H 2.854609 4.106780 5.052961 6.044433 4.587914 15 H 3.057227 4.367498 5.366523 6.380032 4.823399 16 H 3.401492 3.927867 3.424567 4.314699 5.009626 17 H 4.857170 4.458585 3.198554 3.334908 5.315670 11 12 13 14 15 11 O 0.000000 12 C 1.433326 0.000000 13 O 2.311768 1.434069 0.000000 14 H 2.072667 1.095311 2.072637 0.000000 15 H 2.068731 1.088906 2.068311 1.808278 0.000000 16 H 4.401693 4.120838 2.790153 4.586984 4.813711 17 H 6.177751 6.502247 5.425459 7.096995 7.195831 16 17 16 H 0.000000 17 H 3.063165 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1107007 0.7104586 0.5974083 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.2440667418 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.14D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.004976 -0.004119 0.009600 Rot= 1.000000 0.000389 -0.000514 -0.000090 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.251886422 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002179275 0.000139105 0.002951922 2 6 0.003128192 0.001213805 -0.004181749 3 6 -0.000912539 -0.004317455 0.000919860 4 6 -0.000142019 0.002996471 0.000247902 5 6 0.000111909 -0.000042499 -0.000150530 6 6 -0.000021008 -0.000019103 0.000036424 7 6 -0.000140258 0.000013009 -0.000051014 8 6 0.000217984 0.000043314 0.000153804 9 1 -0.000014840 -0.000025210 -0.000019550 10 1 0.000016695 0.000007961 0.000011008 11 8 0.000114898 0.000051509 -0.000036661 12 6 -0.000079303 -0.000008103 -0.000162820 13 8 -0.000161210 -0.000004968 0.000219157 14 1 0.000062298 -0.000023340 0.000036326 15 1 0.000006722 -0.000009259 0.000057161 16 1 -0.000001361 0.000025000 -0.000002992 17 1 -0.000006883 -0.000040237 -0.000028250 ------------------------------------------------------------------- Cartesian Forces: Max 0.004317455 RMS 0.001187193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003992284 RMS 0.000572696 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 12 out of 41 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 1 2 3 DE= -3.27D-05 DEPred=-3.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 1.5968D+00 2.2938D-01 Trust test= 1.01D+00 RLast= 7.65D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00150 0.00889 0.01814 0.02049 0.02092 Eigenvalues --- 0.02152 0.02248 0.02275 0.02792 0.02847 Eigenvalues --- 0.04066 0.08991 0.09488 0.09873 0.11903 Eigenvalues --- 0.12537 0.14036 0.15798 0.15994 0.17014 Eigenvalues --- 0.19106 0.21684 0.22240 0.23249 0.24927 Eigenvalues --- 0.26097 0.29177 0.32217 0.32522 0.34145 Eigenvalues --- 0.34597 0.35209 0.35586 0.35781 0.35822 Eigenvalues --- 0.39131 0.41183 0.41985 0.45012 0.45589 Eigenvalues --- 0.47878 0.49231 0.51136 0.970501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.37210568D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02855 -0.02855 Iteration 1 RMS(Cart)= 0.00074137 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27664 0.00006 0.00001 0.00007 0.00008 2.27672 R2 2.83510 -0.00002 -0.00005 -0.00014 -0.00018 2.83492 R3 2.09930 -0.00002 0.00002 -0.00007 -0.00005 2.09925 R4 2.65736 0.00004 0.00001 0.00023 0.00024 2.65760 R5 2.62885 0.00008 0.00001 0.00015 0.00016 2.62901 R6 2.59692 -0.00001 -0.00002 -0.00003 -0.00004 2.59688 R7 2.04598 0.00001 -0.00000 0.00002 0.00001 2.04600 R8 2.62394 0.00003 0.00002 0.00009 0.00011 2.62405 R9 2.59321 -0.00015 0.00000 -0.00035 -0.00035 2.59286 R10 2.59762 0.00003 0.00001 0.00005 0.00006 2.59768 R11 2.59321 0.00007 -0.00004 0.00018 0.00014 2.59335 R12 2.65039 -0.00009 -0.00002 -0.00022 -0.00024 2.65015 R13 2.04433 0.00001 -0.00000 0.00002 0.00002 2.04435 R14 2.04627 0.00001 0.00000 0.00003 0.00004 2.04631 R15 2.70859 -0.00006 0.00000 -0.00003 -0.00003 2.70856 R16 2.71000 -0.00007 -0.00003 -0.00035 -0.00039 2.70961 R17 2.06984 0.00004 0.00000 0.00014 0.00015 2.06998 R18 2.05773 0.00001 0.00000 0.00000 0.00000 2.05774 A1 2.16255 -0.00003 0.00005 -0.00042 -0.00038 2.16218 A2 2.09461 0.00004 -0.00004 -0.00010 -0.00014 2.09447 A3 2.02530 0.00011 -0.00002 0.00049 0.00047 2.02577 A4 2.07410 -0.00006 0.00004 -0.00077 -0.00073 2.07337 A5 2.09451 0.00014 -0.00006 0.00111 0.00104 2.09555 A6 2.11364 -0.00003 -0.00000 -0.00032 -0.00032 2.11331 A7 2.03771 -0.00001 -0.00001 0.00008 0.00007 2.03779 A8 2.12783 0.00000 0.00001 -0.00009 -0.00007 2.12776 A9 2.11763 0.00001 -0.00000 0.00000 0.00000 2.11763 A10 2.13094 0.00002 0.00001 0.00006 0.00007 2.13101 A11 2.23747 0.00003 -0.00002 0.00014 0.00012 2.23759 A12 1.91448 -0.00005 0.00001 -0.00022 -0.00022 1.91426 A13 2.12770 -0.00001 -0.00000 -0.00008 -0.00008 2.12761 A14 1.91327 -0.00003 -0.00002 -0.00008 -0.00010 1.91317 A15 2.24194 0.00004 0.00003 0.00015 0.00017 2.24211 A16 2.03999 -0.00000 -0.00001 -0.00002 -0.00003 2.03996 A17 2.12079 -0.00002 0.00001 -0.00014 -0.00014 2.12066 A18 2.12237 0.00002 0.00001 0.00016 0.00017 2.12254 A19 2.11623 0.00004 0.00002 0.00027 0.00029 2.11653 A20 2.08701 -0.00004 -0.00005 -0.00031 -0.00036 2.08665 A21 2.07992 0.00000 0.00003 0.00003 0.00006 2.07998 A22 1.84124 0.00001 0.00002 -0.00010 -0.00008 1.84116 A23 1.87549 -0.00005 0.00000 -0.00024 -0.00024 1.87525 A24 1.90901 0.00003 0.00002 0.00008 0.00010 1.90911 A25 1.91029 -0.00006 0.00001 -0.00054 -0.00054 1.90976 A26 1.90807 0.00007 -0.00001 0.00060 0.00059 1.90866 A27 1.90880 0.00005 -0.00001 0.00037 0.00036 1.90916 A28 1.95064 -0.00003 -0.00001 -0.00025 -0.00026 1.95038 A29 1.84056 0.00011 -0.00000 0.00027 0.00027 1.84083 D1 1.72788 0.00399 0.00000 0.00000 -0.00000 1.72788 D2 -1.36769 0.00294 0.00086 -0.00050 0.00035 -1.36734 D3 -1.37276 0.00055 0.00043 0.00086 0.00129 -1.37147 D4 1.81486 -0.00050 0.00129 0.00036 0.00165 1.81650 D5 -3.09962 -0.00056 0.00071 0.00010 0.00081 -3.09881 D6 0.03654 -0.00063 0.00077 0.00031 0.00108 0.03762 D7 -0.00457 0.00051 -0.00016 0.00065 0.00049 -0.00408 D8 3.13159 0.00044 -0.00010 0.00086 0.00076 3.13234 D9 3.11204 0.00057 -0.00063 0.00036 -0.00028 3.11176 D10 -0.02205 0.00064 -0.00061 0.00082 0.00022 -0.02183 D11 0.01753 -0.00051 0.00024 -0.00015 0.00009 0.01762 D12 -3.11655 -0.00043 0.00027 0.00032 0.00058 -3.11597 D13 -0.00666 -0.00023 0.00000 -0.00068 -0.00068 -0.00735 D14 -3.11924 -0.00015 0.00002 0.00056 0.00057 -3.11867 D15 3.14033 -0.00016 -0.00006 -0.00089 -0.00095 3.13938 D16 0.02775 -0.00008 -0.00004 0.00035 0.00031 0.02806 D17 0.00529 -0.00007 0.00009 0.00022 0.00030 0.00560 D18 -3.11292 0.00004 0.00008 0.00070 0.00078 -3.11214 D19 3.12267 -0.00013 0.00007 -0.00081 -0.00074 3.12193 D20 0.00445 -0.00003 0.00007 -0.00033 -0.00027 0.00419 D21 -3.01122 -0.00002 -0.00007 -0.00008 -0.00014 -3.01136 D22 0.15648 0.00006 -0.00005 0.00104 0.00098 0.15746 D23 0.00730 0.00009 -0.00001 0.00030 0.00029 0.00759 D24 3.14071 0.00016 -0.00002 0.00015 0.00013 3.14084 D25 3.12078 -0.00004 -0.00000 -0.00028 -0.00029 3.12049 D26 -0.02900 0.00003 -0.00001 -0.00043 -0.00045 -0.02945 D27 -0.16349 -0.00000 -0.00005 -0.00049 -0.00054 -0.16402 D28 3.00345 0.00011 -0.00005 0.00004 -0.00002 3.00343 D29 -0.01844 0.00020 -0.00015 -0.00033 -0.00048 -0.01892 D30 3.11567 0.00012 -0.00018 -0.00080 -0.00097 3.11470 D31 3.13135 0.00013 -0.00014 -0.00018 -0.00032 3.13103 D32 -0.01773 0.00005 -0.00017 -0.00065 -0.00081 -0.01854 D33 0.25774 0.00003 0.00001 0.00109 0.00110 0.25884 D34 -1.81181 -0.00004 0.00001 0.00047 0.00048 -1.81133 D35 2.32888 0.00002 0.00000 0.00109 0.00109 2.32997 D36 -0.25502 -0.00006 0.00003 -0.00133 -0.00131 -0.25632 D37 1.81515 -0.00002 0.00005 -0.00105 -0.00100 1.81414 D38 -2.32712 0.00002 0.00003 -0.00075 -0.00072 -2.32784 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003672 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-4.472459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.578063 -0.978572 0.840297 2 6 0 -0.008950 0.024138 1.189860 3 6 0 1.199996 0.033240 2.078054 4 6 0 2.471204 0.162613 1.490607 5 6 0 3.552105 0.113815 2.337792 6 6 0 3.407791 -0.046059 3.709577 7 6 0 2.172975 -0.171544 4.300420 8 6 0 1.057504 -0.140302 3.451027 9 1 0 0.068161 -0.261202 3.874314 10 1 0 2.068054 -0.296514 5.369868 11 8 0 4.642262 -0.022161 4.308610 12 6 0 5.590009 -0.064116 3.234183 13 8 0 4.882115 0.238547 2.024536 14 1 0 6.015352 -1.071087 3.163704 15 1 0 6.359492 0.688172 3.400554 16 1 0 2.598031 0.289727 0.422907 17 1 0 -0.349681 1.014284 0.818976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204787 0.000000 3 C 2.391088 1.500174 0.000000 4 C 3.320126 2.502156 1.406343 0.000000 5 C 4.527040 3.742579 2.367778 1.374209 0.000000 6 C 4.998938 4.245942 2.746364 2.417554 1.388590 7 C 4.493546 3.804559 2.434653 2.845285 2.415645 8 C 3.192756 2.505442 1.391214 2.435888 2.743520 9 H 3.183942 2.700678 2.143432 3.411201 3.826148 10 H 5.290005 4.678593 3.420278 3.927084 3.400627 11 O 6.340008 5.600224 4.102150 3.562130 2.256336 12 C 6.679224 5.961156 4.540741 3.580280 2.233434 13 O 5.718159 4.966404 3.688226 2.470493 1.372083 14 H 6.991416 6.433334 5.058243 4.108802 2.855470 15 H 7.580411 6.773859 5.366408 4.363816 3.056268 16 H 3.445341 2.730404 2.181697 1.082695 2.146622 17 H 2.006013 1.110874 2.224685 3.022221 4.282707 6 7 8 9 10 6 C 0.000000 7 C 1.374632 0.000000 8 C 2.366343 1.402398 0.000000 9 H 3.350605 2.149383 1.082861 0.000000 10 H 2.148066 1.081825 2.174296 2.497499 0.000000 11 O 1.372344 2.473815 3.687803 4.600886 2.797871 12 C 2.233473 3.581135 4.538329 5.562322 4.125449 13 O 2.256988 3.561918 4.099518 5.181272 4.404143 14 H 2.854476 4.106722 5.052640 6.044002 4.587841 15 H 3.057308 4.367585 5.366563 6.380173 4.823303 16 H 3.401568 3.927920 3.424568 4.314625 5.009689 17 H 4.857828 4.459869 3.200146 3.337147 5.317354 11 12 13 14 15 11 O 0.000000 12 C 1.433310 0.000000 13 O 2.311383 1.433863 0.000000 14 H 2.072783 1.095388 2.072938 0.000000 15 H 2.068338 1.088908 2.068389 1.808182 0.000000 16 H 4.401686 4.120729 2.790138 4.587141 4.813910 17 H 6.178289 6.502006 5.424650 7.096489 7.196103 16 17 16 H 0.000000 17 H 3.061186 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1100045 0.7105522 0.5974731 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.2540026361 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.14D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000040 -0.000122 0.000136 Rot= 1.000000 -0.000014 -0.000002 -0.000036 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(RB3LYP) = -534.251886878 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002216814 0.000176135 0.002978909 2 6 0.003113024 0.001095467 -0.004226396 3 6 -0.000701805 -0.004260701 0.000975820 4 6 -0.000205694 0.002995713 0.000262655 5 6 0.000034455 0.000007324 -0.000015510 6 6 -0.000019414 -0.000012580 0.000019036 7 6 -0.000014917 -0.000010590 -0.000015393 8 6 0.000020166 0.000012717 0.000018496 9 1 -0.000003251 0.000002431 -0.000000586 10 1 -0.000002533 0.000005726 0.000000886 11 8 0.000013806 -0.000000263 -0.000018166 12 6 -0.000051405 0.000030522 -0.000026868 13 8 0.000009434 -0.000022461 0.000043027 14 1 0.000006889 -0.000004931 -0.000001371 15 1 0.000014547 -0.000002672 -0.000005050 16 1 0.000003738 0.000006729 -0.000002638 17 1 -0.000000229 -0.000018566 0.000013149 ------------------------------------------------------------------- Cartesian Forces: Max 0.004260701 RMS 0.001182127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004038217 RMS 0.000577769 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 12 out of 41 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 1 2 3 4 DE= -4.56D-07 DEPred=-4.47D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.92D-03 DXMaxT set to 9.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00150 0.00900 0.01776 0.01997 0.02091 Eigenvalues --- 0.02184 0.02248 0.02283 0.02784 0.02875 Eigenvalues --- 0.04165 0.09152 0.09388 0.09834 0.11934 Eigenvalues --- 0.12700 0.14023 0.15799 0.15970 0.17009 Eigenvalues --- 0.19085 0.21692 0.21991 0.22892 0.24829 Eigenvalues --- 0.25933 0.29176 0.32405 0.32908 0.34097 Eigenvalues --- 0.34676 0.35311 0.35619 0.35781 0.35819 Eigenvalues --- 0.38220 0.40838 0.41995 0.44653 0.45551 Eigenvalues --- 0.47886 0.49182 0.51132 0.967881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.55176958D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00275 -0.00331 0.00056 Iteration 1 RMS(Cart)= 0.00011514 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27672 0.00004 0.00000 0.00004 0.00004 2.27675 R2 2.83492 0.00000 0.00000 -0.00001 -0.00001 2.83491 R3 2.09925 -0.00002 -0.00000 -0.00006 -0.00006 2.09919 R4 2.65760 -0.00002 0.00000 -0.00001 -0.00001 2.65759 R5 2.62901 -0.00000 0.00000 0.00002 0.00002 2.62904 R6 2.59688 -0.00000 0.00000 -0.00001 -0.00001 2.59686 R7 2.04600 0.00000 0.00000 0.00001 0.00001 2.04601 R8 2.62405 0.00001 -0.00000 0.00002 0.00002 2.62407 R9 2.59286 -0.00002 -0.00000 -0.00005 -0.00005 2.59281 R10 2.59768 0.00001 -0.00000 0.00001 0.00001 2.59769 R11 2.59335 0.00000 0.00000 0.00000 0.00000 2.59336 R12 2.65015 -0.00002 -0.00000 -0.00004 -0.00004 2.65010 R13 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R14 2.04631 0.00000 0.00000 0.00001 0.00001 2.04632 R15 2.70856 -0.00001 -0.00000 -0.00001 -0.00001 2.70855 R16 2.70961 -0.00004 -0.00000 -0.00016 -0.00016 2.70945 R17 2.06998 0.00001 0.00000 0.00003 0.00003 2.07001 R18 2.05774 0.00001 -0.00000 0.00003 0.00003 2.05776 A1 2.16218 0.00004 -0.00000 -0.00000 -0.00000 2.16217 A2 2.09447 0.00004 0.00000 -0.00001 -0.00001 2.09445 A3 2.02577 0.00004 0.00000 0.00003 0.00003 2.02580 A4 2.07337 0.00001 -0.00000 0.00007 0.00007 2.07344 A5 2.09555 -0.00000 0.00000 -0.00002 -0.00002 2.09553 A6 2.11331 0.00004 -0.00000 -0.00005 -0.00005 2.11326 A7 2.03779 -0.00001 0.00000 0.00004 0.00004 2.03783 A8 2.12776 0.00001 -0.00000 0.00000 0.00000 2.12776 A9 2.11763 0.00000 0.00000 -0.00004 -0.00004 2.11758 A10 2.13101 -0.00001 -0.00000 -0.00001 -0.00001 2.13100 A11 2.23759 0.00000 0.00000 -0.00001 -0.00001 2.23758 A12 1.91426 0.00001 -0.00000 0.00002 0.00002 1.91428 A13 2.12761 0.00001 -0.00000 -0.00001 -0.00002 2.12760 A14 1.91317 -0.00003 0.00000 -0.00007 -0.00007 1.91311 A15 2.24211 0.00001 -0.00000 0.00008 0.00008 2.24219 A16 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 A17 2.12066 0.00000 -0.00000 0.00001 0.00001 2.12066 A18 2.12254 -0.00000 0.00000 -0.00001 -0.00001 2.12253 A19 2.11653 -0.00002 0.00000 0.00003 0.00003 2.11656 A20 2.08665 0.00001 -0.00000 -0.00004 -0.00004 2.08661 A21 2.07998 0.00001 -0.00000 0.00001 0.00001 2.07999 A22 1.84116 0.00001 -0.00000 0.00002 0.00002 1.84118 A23 1.87525 0.00000 -0.00000 0.00001 0.00001 1.87526 A24 1.90911 0.00001 -0.00000 -0.00001 -0.00001 1.90910 A25 1.90976 -0.00000 -0.00000 0.00007 0.00007 1.90983 A26 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A27 1.90916 -0.00001 0.00000 0.00004 0.00004 1.90919 A28 1.95038 -0.00001 -0.00000 -0.00010 -0.00010 1.95028 A29 1.84083 0.00001 0.00000 0.00004 0.00004 1.84087 D1 1.72788 0.00404 -0.00000 0.00000 -0.00000 1.72788 D2 -1.36734 0.00299 -0.00002 -0.00002 -0.00004 -1.36738 D3 -1.37147 0.00052 -0.00000 -0.00024 -0.00024 -1.37171 D4 1.81650 -0.00053 -0.00002 -0.00026 -0.00028 1.81622 D5 -3.09881 -0.00056 -0.00001 0.00019 0.00018 -3.09863 D6 0.03762 -0.00064 -0.00001 0.00021 0.00020 0.03782 D7 -0.00408 0.00050 0.00000 0.00022 0.00022 -0.00386 D8 3.13234 0.00043 0.00000 0.00024 0.00024 3.13259 D9 3.11176 0.00056 0.00001 -0.00017 -0.00016 3.11160 D10 -0.02183 0.00063 0.00001 -0.00011 -0.00010 -0.02193 D11 0.01762 -0.00051 -0.00000 -0.00020 -0.00020 0.01742 D12 -3.11597 -0.00044 -0.00000 -0.00014 -0.00014 -3.11611 D13 -0.00735 -0.00021 -0.00000 -0.00011 -0.00011 -0.00746 D14 -3.11867 -0.00016 0.00000 -0.00007 -0.00007 -3.11874 D15 3.13938 -0.00014 -0.00000 -0.00013 -0.00013 3.13925 D16 0.02806 -0.00008 0.00000 -0.00009 -0.00009 0.02797 D17 0.00560 -0.00007 -0.00000 -0.00003 -0.00003 0.00557 D18 -3.11214 0.00002 0.00000 0.00014 0.00014 -3.11200 D19 3.12193 -0.00012 -0.00000 -0.00006 -0.00006 3.12187 D20 0.00419 -0.00002 -0.00000 0.00011 0.00011 0.00430 D21 -3.01136 -0.00002 0.00000 -0.00017 -0.00017 -3.01153 D22 0.15746 0.00003 0.00000 -0.00014 -0.00013 0.15733 D23 0.00759 0.00008 0.00000 0.00006 0.00006 0.00765 D24 3.14084 0.00016 0.00000 0.00021 0.00021 3.14105 D25 3.12049 -0.00004 -0.00000 -0.00015 -0.00015 3.12034 D26 -0.02945 0.00004 -0.00000 0.00001 0.00001 -0.02944 D27 -0.16402 0.00001 -0.00000 -0.00002 -0.00002 -0.16405 D28 3.00343 0.00011 0.00000 0.00016 0.00016 3.00359 D29 -0.01892 0.00021 0.00000 0.00006 0.00006 -0.01886 D30 3.11470 0.00014 0.00000 -0.00000 -0.00000 3.11469 D31 3.13103 0.00013 0.00000 -0.00010 -0.00010 3.13093 D32 -0.01854 0.00006 0.00000 -0.00016 -0.00016 -0.01870 D33 0.25884 0.00001 0.00000 -0.00005 -0.00005 0.25879 D34 -1.81133 0.00000 0.00000 -0.00006 -0.00006 -1.81139 D35 2.32997 0.00000 0.00000 0.00003 0.00004 2.33001 D36 -0.25632 -0.00002 -0.00000 0.00012 0.00012 -0.25621 D37 1.81414 -0.00001 -0.00000 0.00011 0.00011 1.81425 D38 -2.32784 -0.00002 -0.00000 0.00001 0.00001 -2.32783 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000496 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.490396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2048 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5002 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4063 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3912 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3742 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0827 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3886 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3721 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3746 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3723 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4024 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0829 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4333 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4339 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0954 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0889 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.8836 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.0041 -DE/DX = 0.0 ! ! A3 A(3,2,17) 116.0682 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.7953 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.0663 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.0839 -DE/DX = 0.0 ! ! A7 A(3,4,5) 116.7565 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.9118 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.331 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0981 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.2042 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6791 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.9032 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.6169 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.4633 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.881 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.5046 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.6127 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.268 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.5562 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.1742 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.4907 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4436 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.384 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.4211 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.3579 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.3866 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7485 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.4718 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 99.0001 -DE/DX = 0.004 ! ! D2 D(1,2,3,8) -78.3427 -DE/DX = 0.003 ! ! D3 D(17,2,3,4) -78.5792 -DE/DX = 0.0005 ! ! D4 D(17,2,3,8) 104.078 -DE/DX = -0.0005 ! ! D5 D(2,3,4,5) -177.5486 -DE/DX = -0.0006 ! ! D6 D(2,3,4,16) 2.1554 -DE/DX = -0.0006 ! ! D7 D(8,3,4,5) -0.2339 -DE/DX = 0.0005 ! ! D8 D(8,3,4,16) 179.4701 -DE/DX = 0.0004 ! ! D9 D(2,3,8,7) 178.2906 -DE/DX = 0.0006 ! ! D10 D(2,3,8,9) -1.2508 -DE/DX = 0.0006 ! ! D11 D(4,3,8,7) 1.0097 -DE/DX = -0.0005 ! ! D12 D(4,3,8,9) -178.5317 -DE/DX = -0.0004 ! ! D13 D(3,4,5,6) -0.4209 -DE/DX = -0.0002 ! ! D14 D(3,4,5,13) -178.6866 -DE/DX = -0.0002 ! ! D15 D(16,4,5,6) 179.8732 -DE/DX = -0.0001 ! ! D16 D(16,4,5,13) 1.6076 -DE/DX = -0.0001 ! ! D17 D(4,5,6,7) 0.3207 -DE/DX = -0.0001 ! ! D18 D(4,5,6,11) -178.3128 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.8733 -DE/DX = -0.0001 ! ! D20 D(13,5,6,11) 0.2399 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -172.5383 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 9.022 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.4351 -DE/DX = 0.0001 ! ! D24 D(5,6,7,10) 179.9569 -DE/DX = 0.0002 ! ! D25 D(11,6,7,8) 178.791 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.6871 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -9.3978 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 172.0839 -DE/DX = 0.0001 ! ! D29 D(6,7,8,3) -1.0841 -DE/DX = 0.0002 ! ! D30 D(6,7,8,9) 178.459 -DE/DX = 0.0001 ! ! D31 D(10,7,8,3) 179.3946 -DE/DX = 0.0001 ! ! D32 D(10,7,8,9) -1.0623 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 14.8306 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -103.7816 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 133.4975 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -14.6862 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 103.9428 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -133.3754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01563942 RMS(Int)= 0.01112047 Iteration 2 RMS(Cart)= 0.00047895 RMS(Int)= 0.01110780 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.01110780 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01110780 Iteration 1 RMS(Cart)= 0.00669531 RMS(Int)= 0.00472361 Iteration 2 RMS(Cart)= 0.00285750 RMS(Int)= 0.00526925 Iteration 3 RMS(Cart)= 0.00121746 RMS(Int)= 0.00577859 Iteration 4 RMS(Cart)= 0.00051841 RMS(Int)= 0.00603205 Iteration 5 RMS(Cart)= 0.00022069 RMS(Int)= 0.00614559 Iteration 6 RMS(Cart)= 0.00009395 RMS(Int)= 0.00619487 Iteration 7 RMS(Cart)= 0.00003999 RMS(Int)= 0.00621601 Iteration 8 RMS(Cart)= 0.00001702 RMS(Int)= 0.00622504 Iteration 9 RMS(Cart)= 0.00000725 RMS(Int)= 0.00622889 Iteration 10 RMS(Cart)= 0.00000308 RMS(Int)= 0.00623053 Iteration 11 RMS(Cart)= 0.00000131 RMS(Int)= 0.00623123 Iteration 12 RMS(Cart)= 0.00000056 RMS(Int)= 0.00623152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.657616 -0.952858 0.920028 2 6 0 0.001839 0.024080 1.172234 3 6 0 1.208748 0.009553 2.063136 4 6 0 2.481173 0.156080 1.482622 5 6 0 3.558313 0.111223 2.334837 6 6 0 3.408091 -0.051104 3.705807 7 6 0 2.170862 -0.179816 4.291134 8 6 0 1.059284 -0.153191 3.436582 9 1 0 0.067911 -0.271673 3.855803 10 1 0 2.061189 -0.300967 5.360547 11 8 0 4.639497 -0.020889 4.310760 12 6 0 5.592783 -0.055875 3.241081 13 8 0 4.889054 0.245027 2.028536 14 1 0 6.024655 -1.060105 3.170945 15 1 0 6.356882 0.700742 3.412655 16 1 0 2.611935 0.290262 0.416253 17 1 0 -0.326241 1.022492 0.812325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205361 0.000000 3 C 2.390866 1.500182 0.000000 4 C 3.376129 2.502171 1.406248 0.000000 5 C 4.572528 3.742693 2.367407 1.374232 0.000000 6 C 5.010358 4.245844 2.745752 2.417571 1.388695 7 C 4.467912 3.804441 2.434235 2.845498 2.415952 8 C 3.149644 2.505372 1.391107 2.436263 2.743885 9 H 3.099867 2.700625 2.143420 3.411567 3.826598 10 H 5.247387 4.678520 3.419942 3.927287 3.400912 11 O 6.358069 5.600022 4.101559 3.562029 2.256255 12 C 6.727507 5.961977 4.540000 3.580394 2.233443 13 O 5.781805 4.966583 3.687994 2.470592 1.372077 14 H 7.052012 6.437749 5.056122 4.109234 2.855508 15 H 7.625664 6.772291 5.366771 4.363806 3.056340 16 H 3.533991 2.730377 2.181732 1.082703 2.146777 17 H 2.005846 1.110854 2.224132 3.013559 4.270622 6 7 8 9 10 6 C 0.000000 7 C 1.374741 0.000000 8 C 2.366389 1.402346 0.000000 9 H 3.350813 2.149500 1.082868 0.000000 10 H 2.148195 1.081827 2.174234 2.497653 0.000000 11 O 1.372313 2.473824 3.687767 4.601009 2.797887 12 C 2.233578 3.581552 4.538756 5.563152 4.126058 13 O 2.257030 3.562080 4.099795 5.181631 4.404229 14 H 2.854920 4.108705 5.054500 6.047599 4.591264 15 H 3.057217 4.366907 5.366034 6.379116 4.821896 16 H 3.401699 3.928132 3.424874 4.314896 5.009882 17 H 4.844592 4.447829 3.191964 3.330612 5.304497 11 12 13 14 15 11 O 0.000000 12 C 1.433244 0.000000 13 O 2.311177 1.433891 0.000000 14 H 2.073116 1.095404 2.073175 0.000000 15 H 2.068031 1.088924 2.068328 1.808143 0.000000 16 H 4.401705 4.121276 2.790479 4.588952 4.813684 17 H 6.163299 6.488187 5.411370 7.087607 7.178396 16 17 16 H 0.000000 17 H 3.053835 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1591563 0.7060536 0.5946267 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.1049960508 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.14D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.028050 0.000595 0.026821 Rot= 0.999997 0.001086 -0.002045 0.001191 Ang= 0.30 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(RB3LYP) = -534.252364784 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000412721 0.000113083 -0.000700870 2 6 -0.005353901 0.001030938 0.008573587 3 6 0.001250157 -0.001171391 -0.003768317 4 6 0.000599295 0.002364181 0.001114454 5 6 0.000178465 -0.000033144 -0.000372225 6 6 0.000154448 0.000061381 0.000042573 7 6 -0.000067094 0.000330075 -0.000194759 8 6 -0.000524931 -0.001890659 0.000071475 9 1 0.000022195 -0.000208476 -0.000204540 10 1 -0.000040132 0.000084570 -0.000011673 11 8 -0.000183364 -0.000115160 -0.000011568 12 6 0.000007235 0.000181879 -0.000127140 13 8 0.000115620 -0.000090890 0.000138978 14 1 -0.000043764 -0.000010421 0.000025974 15 1 0.000021173 -0.000025685 -0.000015490 16 1 0.000012640 -0.000017471 -0.000011766 17 1 0.003439237 -0.000602811 -0.004548694 ------------------------------------------------------------------- Cartesian Forces: Max 0.008573587 RMS 0.001801743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005597737 RMS 0.000896956 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 13 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.00897 0.01776 0.01997 0.02092 Eigenvalues --- 0.02184 0.02248 0.02283 0.02784 0.02878 Eigenvalues --- 0.04183 0.09155 0.09387 0.09833 0.11934 Eigenvalues --- 0.12719 0.14024 0.15800 0.15972 0.17013 Eigenvalues --- 0.19083 0.21700 0.21989 0.22888 0.24830 Eigenvalues --- 0.25935 0.29175 0.32405 0.32908 0.34099 Eigenvalues --- 0.34677 0.35313 0.35620 0.35781 0.35819 Eigenvalues --- 0.38219 0.40838 0.41996 0.44650 0.45552 Eigenvalues --- 0.47885 0.49183 0.51132 0.967881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.95064309D-03 EMin= 1.50265731D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03840001 RMS(Int)= 0.00397360 Iteration 2 RMS(Cart)= 0.00438296 RMS(Int)= 0.00068830 Iteration 3 RMS(Cart)= 0.00004873 RMS(Int)= 0.00068680 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00068680 Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000807 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27780 -0.00017 0.00000 0.00029 0.00029 2.27809 R2 2.83493 -0.00076 0.00000 -0.00459 -0.00459 2.83034 R3 2.09921 -0.00008 0.00000 -0.00132 -0.00132 2.09789 R4 2.65742 0.00057 0.00000 0.00068 0.00077 2.65819 R5 2.62881 -0.00010 0.00000 0.00094 0.00102 2.62983 R6 2.59692 -0.00010 0.00000 -0.00092 -0.00092 2.59601 R7 2.04601 0.00001 0.00000 0.00052 0.00052 2.04653 R8 2.62425 0.00001 0.00000 0.00070 0.00062 2.62487 R9 2.59285 0.00004 0.00000 -0.00040 -0.00040 2.59245 R10 2.59788 0.00013 0.00000 0.00038 0.00029 2.59817 R11 2.59330 -0.00015 0.00000 -0.00073 -0.00073 2.59256 R12 2.65005 -0.00012 0.00000 -0.00122 -0.00123 2.64882 R13 2.04436 -0.00002 0.00000 0.00000 0.00000 2.04436 R14 2.04632 -0.00008 0.00000 -0.00040 -0.00040 2.04592 R15 2.70844 0.00006 0.00000 0.00032 0.00032 2.70876 R16 2.70966 -0.00011 0.00000 -0.00238 -0.00237 2.70729 R17 2.07001 -0.00001 0.00000 0.00026 0.00026 2.07028 R18 2.05777 -0.00001 0.00000 0.00034 0.00034 2.05811 A1 2.16103 0.00052 0.00000 0.00124 -0.00232 2.15872 A2 2.09334 0.00003 0.00000 0.00699 0.00343 2.09677 A3 2.02496 -0.00005 0.00000 0.00460 0.00105 2.02601 A4 2.07349 0.00186 0.00000 -0.00222 -0.00314 2.07035 A5 2.09557 -0.00173 0.00000 0.00274 0.00180 2.09737 A6 2.11411 -0.00013 0.00000 -0.00088 -0.00145 2.11266 A7 2.03736 0.00021 0.00000 0.00089 0.00105 2.03841 A8 2.12795 -0.00010 0.00000 0.00029 0.00021 2.12816 A9 2.11784 -0.00011 0.00000 -0.00114 -0.00123 2.11661 A10 2.13087 -0.00024 0.00000 -0.00066 -0.00066 2.13021 A11 2.23773 0.00023 0.00000 0.00034 0.00034 2.23807 A12 1.91421 0.00001 0.00000 0.00034 0.00033 1.91455 A13 2.12779 0.00006 0.00000 0.00048 0.00038 2.12818 A14 1.91300 -0.00000 0.00000 -0.00108 -0.00105 1.91195 A15 2.24201 -0.00006 0.00000 0.00069 0.00075 2.24276 A16 2.03996 0.00019 0.00000 -0.00038 -0.00042 2.03953 A17 2.12070 -0.00006 0.00000 -0.00010 -0.00008 2.12062 A18 2.12251 -0.00013 0.00000 0.00045 0.00047 2.12298 A19 2.11612 -0.00010 0.00000 0.00064 0.00077 2.11689 A20 2.08678 -0.00012 0.00000 -0.00283 -0.00290 2.08388 A21 2.08024 0.00022 0.00000 0.00224 0.00217 2.08241 A22 1.84137 0.00002 0.00000 0.00066 0.00064 1.84201 A23 1.87504 0.00001 0.00000 0.00012 0.00011 1.87515 A24 1.90964 -0.00006 0.00000 -0.00099 -0.00098 1.90865 A25 1.90939 0.00004 0.00000 0.00180 0.00180 1.91119 A26 1.90894 -0.00001 0.00000 -0.00003 -0.00003 1.90891 A27 1.90902 0.00001 0.00000 0.00041 0.00041 1.90944 A28 1.95027 0.00000 0.00000 -0.00126 -0.00126 1.94901 A29 1.84082 -0.00003 0.00000 0.00075 0.00074 1.84156 D1 1.88495 -0.00054 0.00000 0.00000 0.00001 1.88496 D2 -1.25125 -0.00092 0.00000 0.07409 0.07412 -1.17713 D3 -1.35121 0.00560 0.00000 0.15728 0.15717 -1.19404 D4 1.79577 0.00521 0.00000 0.23137 0.23129 2.02706 D5 -3.12073 -0.00030 0.00000 0.04977 0.04967 -3.07105 D6 0.01287 -0.00030 0.00000 0.05548 0.05540 0.06827 D7 0.01542 0.00008 0.00000 -0.02513 -0.02511 -0.00969 D8 -3.13417 0.00009 0.00000 -0.01942 -0.01938 3.12964 D9 3.13376 0.00043 0.00000 -0.04149 -0.04158 3.09218 D10 0.00292 0.00037 0.00000 -0.04759 -0.04766 -0.04474 D11 -0.00232 0.00004 0.00000 0.03436 0.03436 0.03204 D12 -3.13316 -0.00002 0.00000 0.02826 0.02829 -3.10487 D13 -0.01574 -0.00012 0.00000 0.00502 0.00502 -0.01072 D14 -3.12471 -0.00005 0.00000 0.00431 0.00431 -3.12039 D15 3.13381 -0.00012 0.00000 -0.00066 -0.00068 3.13312 D16 0.02483 -0.00005 0.00000 -0.00137 -0.00138 0.02345 D17 0.00275 0.00004 0.00000 0.00672 0.00673 0.00948 D18 -3.11110 0.00005 0.00000 0.00345 0.00346 -3.10765 D19 3.11713 -0.00001 0.00000 0.00732 0.00732 3.12445 D20 0.00327 -0.00001 0.00000 0.00405 0.00405 0.00732 D21 -3.01231 -0.00008 0.00000 -0.00401 -0.00401 -3.01632 D22 0.15863 -0.00001 0.00000 -0.00463 -0.00463 0.15400 D23 0.01073 0.00008 0.00000 0.00143 0.00143 0.01216 D24 -3.13612 0.00003 0.00000 -0.00392 -0.00394 -3.14005 D25 3.11895 0.00007 0.00000 0.00533 0.00534 3.12429 D26 -0.02789 0.00003 0.00000 -0.00002 -0.00003 -0.02792 D27 -0.16380 0.00003 0.00000 -0.00148 -0.00148 -0.16527 D28 3.00786 0.00003 0.00000 -0.00501 -0.00501 3.00285 D29 -0.01080 -0.00011 0.00000 -0.02161 -0.02164 -0.03244 D30 3.12008 -0.00005 0.00000 -0.01557 -0.01560 3.10448 D31 3.13605 -0.00007 0.00000 -0.01625 -0.01626 3.11979 D32 -0.01626 -0.00001 0.00000 -0.01020 -0.01022 -0.02648 D33 0.25933 -0.00003 0.00000 -0.00127 -0.00128 0.25806 D34 -1.81135 0.00001 0.00000 -0.00076 -0.00076 -1.81212 D35 2.32998 0.00002 0.00000 0.00028 0.00027 2.33025 D36 -0.25732 0.00003 0.00000 0.00374 0.00374 -0.25359 D37 1.81381 -0.00004 0.00000 0.00261 0.00261 1.81642 D38 -2.32821 -0.00003 0.00000 0.00129 0.00129 -2.32691 Item Value Threshold Converged? Maximum Force 0.005669 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.266612 0.001800 NO RMS Displacement 0.041746 0.001200 NO Predicted change in Energy=-1.074128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.654487 -0.968961 0.974893 2 6 0 -0.006123 0.024063 1.191199 3 6 0 1.196682 0.052881 2.083215 4 6 0 2.467693 0.189986 1.496353 5 6 0 3.549641 0.126115 2.340445 6 6 0 3.406196 -0.051845 3.710530 7 6 0 2.171895 -0.185583 4.301251 8 6 0 1.056624 -0.149290 3.452958 9 1 0 0.067545 -0.285547 3.871648 10 1 0 2.068225 -0.322490 5.369362 11 8 0 4.641325 -0.034375 4.307464 12 6 0 5.588197 -0.063067 3.231690 13 8 0 4.879327 0.252192 2.027300 14 1 0 6.014408 -1.068977 3.149800 15 1 0 6.358410 0.687162 3.405114 16 1 0 2.593839 0.336863 0.430823 17 1 0 -0.251039 0.973853 0.671240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205514 0.000000 3 C 2.387335 1.497752 0.000000 4 C 3.370918 2.498082 1.406654 0.000000 5 C 4.553967 3.738267 2.368110 1.373747 0.000000 6 C 4.981361 4.242252 2.746101 2.416992 1.389021 7 C 4.434724 3.802649 2.434664 2.845348 2.416631 8 C 3.120988 2.505002 1.391648 2.436089 2.743842 9 H 3.062609 2.699276 2.141956 3.410113 3.826100 10 H 5.209841 4.677613 3.420417 3.927137 3.401497 11 O 6.326540 5.595828 4.101275 3.560528 2.255370 12 C 6.699618 5.955469 4.540687 3.579521 2.232894 13 O 5.763842 4.961726 3.688458 2.470172 1.371867 14 H 7.015297 6.424769 5.060302 4.110726 2.856287 15 H 7.604567 6.771144 5.365926 4.362136 3.055728 16 H 3.542995 2.726869 2.182451 1.082977 2.145840 17 H 2.007362 1.110154 2.222107 2.947332 4.236753 6 7 8 9 10 6 C 0.000000 7 C 1.374895 0.000000 8 C 2.365656 1.401695 0.000000 9 H 3.350696 2.150079 1.082656 0.000000 10 H 2.148287 1.081828 2.173923 2.499446 0.000000 11 O 1.371925 2.474062 3.686932 4.601356 2.798478 12 C 2.233952 3.581911 4.537791 5.562071 4.126395 13 O 2.257391 3.562680 4.099603 5.181122 4.404762 14 H 2.855126 4.107448 5.051471 6.041523 4.588688 15 H 3.058591 4.369399 5.367576 6.382695 4.825283 16 H 3.401102 3.928257 3.425299 4.313795 5.010009 17 H 4.864638 4.515737 3.272520 3.454011 5.397392 11 12 13 14 15 11 O 0.000000 12 C 1.433415 0.000000 13 O 2.310392 1.432634 0.000000 14 H 2.072666 1.095544 2.072173 0.000000 15 H 2.069597 1.089104 2.067669 1.807635 0.000000 16 H 4.399814 4.119585 2.789152 4.590155 4.810521 17 H 6.178501 6.459705 5.355404 7.040756 7.158287 16 17 16 H 0.000000 17 H 2.925216 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1445433 0.7093518 0.5974540 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.4786367178 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.16D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.031384 0.013738 0.042997 Rot= 0.999996 -0.001050 -0.002456 -0.000288 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.253424910 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003927382 0.001315873 0.004344611 2 6 0.005547900 -0.000473001 -0.005434905 3 6 -0.001573212 -0.005476238 0.001064789 4 6 -0.000077382 0.004813247 0.000212201 5 6 -0.000348887 -0.000194029 -0.000031711 6 6 0.000540611 0.000283801 -0.000327726 7 6 -0.000218613 -0.000072795 0.000177205 8 6 0.000127546 -0.000297113 0.000211591 9 1 -0.000009133 0.000024100 -0.000032207 10 1 0.000031758 -0.000038893 -0.000002999 11 8 -0.000173238 -0.000043794 0.000270986 12 6 0.000369013 -0.000298042 0.000102061 13 8 -0.000087668 0.000215238 -0.000366516 14 1 -0.000045912 0.000040110 0.000063449 15 1 -0.000179218 0.000020323 0.000132763 16 1 -0.000121181 0.000023983 0.000019140 17 1 0.000144996 0.000157230 -0.000402732 ------------------------------------------------------------------- Cartesian Forces: Max 0.005547900 RMS 0.001743774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006444434 RMS 0.000936738 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 13 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.06D-03 DEPred=-1.07D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 1.5968D+00 9.3771D-01 Trust test= 9.87D-01 RLast= 3.13D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00913 0.01774 0.01999 0.02096 Eigenvalues --- 0.02182 0.02247 0.02283 0.02784 0.02886 Eigenvalues --- 0.04202 0.09141 0.09388 0.09834 0.11928 Eigenvalues --- 0.12676 0.14029 0.15783 0.15962 0.17005 Eigenvalues --- 0.19080 0.21689 0.21984 0.22940 0.24829 Eigenvalues --- 0.25926 0.29178 0.32404 0.32915 0.34100 Eigenvalues --- 0.34679 0.35310 0.35614 0.35781 0.35819 Eigenvalues --- 0.38211 0.40838 0.41992 0.44652 0.45558 Eigenvalues --- 0.47881 0.49182 0.51133 0.967941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.07687853D-05 EMin= 1.50054309D-03 Quartic linear search produced a step of 0.08985. Iteration 1 RMS(Cart)= 0.00721154 RMS(Int)= 0.00009011 Iteration 2 RMS(Cart)= 0.00006540 RMS(Int)= 0.00006947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006947 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27809 0.00025 0.00003 0.00048 0.00051 2.27860 R2 2.83034 -0.00055 -0.00041 -0.00213 -0.00255 2.82780 R3 2.09789 0.00029 -0.00012 0.00113 0.00101 2.09890 R4 2.65819 0.00011 0.00007 0.00031 0.00039 2.65858 R5 2.62983 0.00016 0.00009 0.00073 0.00084 2.63067 R6 2.59601 0.00000 -0.00008 -0.00003 -0.00012 2.59589 R7 2.04653 -0.00003 0.00005 -0.00003 0.00001 2.04654 R8 2.62487 0.00005 0.00006 -0.00019 -0.00015 2.62472 R9 2.59245 0.00013 -0.00004 0.00040 0.00036 2.59282 R10 2.59817 0.00022 0.00003 0.00057 0.00058 2.59876 R11 2.59256 -0.00015 -0.00007 -0.00050 -0.00057 2.59199 R12 2.64882 -0.00008 -0.00011 -0.00045 -0.00056 2.64826 R13 2.04436 -0.00000 0.00000 -0.00001 -0.00001 2.04435 R14 2.04592 -0.00001 -0.00004 -0.00002 -0.00006 2.04586 R15 2.70876 0.00001 0.00003 0.00027 0.00030 2.70906 R16 2.70729 0.00048 -0.00021 0.00150 0.00129 2.70858 R17 2.07028 -0.00006 0.00002 -0.00036 -0.00033 2.06995 R18 2.05811 -0.00009 0.00003 -0.00022 -0.00019 2.05792 A1 2.15872 0.00084 -0.00021 0.00325 0.00270 2.16142 A2 2.09677 -0.00027 0.00031 -0.00210 -0.00214 2.09463 A3 2.02601 -0.00028 0.00009 -0.00105 -0.00129 2.02472 A4 2.07035 -0.00003 -0.00028 -0.00156 -0.00200 2.06835 A5 2.09737 0.00001 0.00016 0.00085 0.00085 2.09822 A6 2.11266 0.00013 -0.00013 -0.00023 -0.00045 2.11221 A7 2.03841 -0.00011 0.00009 -0.00004 0.00008 2.03850 A8 2.12816 -0.00006 0.00002 -0.00093 -0.00093 2.12723 A9 2.11661 0.00018 -0.00011 0.00098 0.00085 2.11746 A10 2.13021 0.00004 -0.00006 0.00008 0.00002 2.13023 A11 2.23807 0.00009 0.00003 0.00038 0.00041 2.23848 A12 1.91455 -0.00014 0.00003 -0.00046 -0.00043 1.91412 A13 2.12818 0.00004 0.00003 0.00021 0.00023 2.12841 A14 1.91195 0.00029 -0.00009 0.00144 0.00135 1.91329 A15 2.24276 -0.00033 0.00007 -0.00157 -0.00150 2.24126 A16 2.03953 -0.00004 -0.00004 -0.00028 -0.00032 2.03921 A17 2.12062 -0.00001 -0.00001 -0.00028 -0.00028 2.12034 A18 2.12298 0.00005 0.00004 0.00055 0.00059 2.12357 A19 2.11689 -0.00004 0.00007 0.00023 0.00033 2.11721 A20 2.08388 -0.00002 -0.00026 -0.00050 -0.00078 2.08310 A21 2.08241 0.00006 0.00020 0.00027 0.00045 2.08287 A22 1.84201 -0.00010 0.00006 -0.00032 -0.00027 1.84174 A23 1.87515 0.00002 0.00001 0.00045 0.00045 1.87560 A24 1.90865 -0.00000 -0.00009 -0.00014 -0.00023 1.90843 A25 1.91119 -0.00023 0.00016 -0.00195 -0.00178 1.90941 A26 1.90891 0.00007 -0.00000 0.00053 0.00053 1.90944 A27 1.90944 0.00005 0.00004 0.00016 0.00020 1.90963 A28 1.94901 0.00008 -0.00011 0.00094 0.00082 1.94984 A29 1.84156 -0.00010 0.00007 -0.00013 -0.00007 1.84149 D1 1.88496 0.00644 0.00000 0.00000 0.00000 1.88496 D2 -1.17713 0.00490 0.00666 0.01342 0.02008 -1.15705 D3 -1.19404 0.00109 0.01412 -0.00177 0.01234 -1.18170 D4 2.02706 -0.00045 0.02078 0.01164 0.03241 2.05947 D5 -3.07105 -0.00079 0.00446 0.01030 0.01474 -3.05631 D6 0.06827 -0.00090 0.00498 0.01108 0.01604 0.08432 D7 -0.00969 0.00076 -0.00226 -0.00319 -0.00544 -0.01513 D8 3.12964 0.00065 -0.00174 -0.00241 -0.00414 3.12550 D9 3.09218 0.00079 -0.00374 -0.01106 -0.01482 3.07735 D10 -0.04474 0.00092 -0.00428 -0.01078 -0.01508 -0.05983 D11 0.03204 -0.00079 0.00309 0.00275 0.00584 0.03788 D12 -3.10487 -0.00065 0.00254 0.00303 0.00557 -3.09930 D13 -0.01072 -0.00033 0.00045 0.00145 0.00190 -0.00882 D14 -3.12039 -0.00020 0.00039 0.00159 0.00198 -3.11842 D15 3.13312 -0.00022 -0.00006 0.00068 0.00061 3.13374 D16 0.02345 -0.00009 -0.00012 0.00082 0.00069 0.02414 D17 0.00948 -0.00010 0.00060 0.00084 0.00144 0.01092 D18 -3.10765 0.00001 0.00031 -0.00236 -0.00205 -3.10969 D19 3.12445 -0.00020 0.00066 0.00073 0.00139 3.12584 D20 0.00732 -0.00009 0.00036 -0.00246 -0.00210 0.00522 D21 -3.01632 -0.00001 -0.00036 -0.00016 -0.00052 -3.01684 D22 0.15400 0.00011 -0.00042 -0.00004 -0.00046 0.15355 D23 0.01216 0.00010 0.00013 -0.00137 -0.00124 0.01093 D24 -3.14005 0.00020 -0.00035 -0.00272 -0.00308 3.14005 D25 3.12429 -0.00001 0.00048 0.00253 0.00301 3.12730 D26 -0.02792 0.00008 -0.00000 0.00117 0.00117 -0.02676 D27 -0.16527 0.00001 -0.00013 0.00379 0.00366 -0.16161 D28 3.00285 0.00012 -0.00045 0.00029 -0.00015 3.00270 D29 -0.03244 0.00034 -0.00194 -0.00040 -0.00236 -0.03480 D30 3.10448 0.00020 -0.00140 -0.00069 -0.00210 3.10238 D31 3.11979 0.00024 -0.00146 0.00096 -0.00050 3.11929 D32 -0.02648 0.00011 -0.00092 0.00068 -0.00024 -0.02672 D33 0.25806 0.00003 -0.00011 -0.00386 -0.00397 0.25408 D34 -1.81212 -0.00006 -0.00007 -0.00467 -0.00474 -1.81685 D35 2.33025 -0.00001 0.00002 -0.00449 -0.00446 2.32579 D36 -0.25359 -0.00010 0.00034 0.00233 0.00266 -0.25093 D37 1.81642 -0.00005 0.00023 0.00271 0.00294 1.81936 D38 -2.32691 0.00012 0.00012 0.00431 0.00443 -2.32249 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.037362 0.001800 NO RMS Displacement 0.007217 0.001200 NO Predicted change in Energy=-1.780858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.652279 -0.974535 0.985084 2 6 0 -0.004935 0.021344 1.192643 3 6 0 1.194677 0.064303 2.086127 4 6 0 2.465655 0.197682 1.497842 5 6 0 3.548368 0.129443 2.340510 6 6 0 3.406118 -0.051463 3.710253 7 6 0 2.172151 -0.185652 4.302283 8 6 0 1.056325 -0.145084 3.455409 9 1 0 0.067467 -0.283363 3.873876 10 1 0 2.070099 -0.327667 5.369878 11 8 0 4.641086 -0.040989 4.306991 12 6 0 5.587569 -0.065865 3.230571 13 8 0 4.878287 0.253394 2.026664 14 1 0 6.014318 -1.071116 3.145804 15 1 0 6.356484 0.684716 3.407554 16 1 0 2.590023 0.346242 0.432328 17 1 0 -0.243057 0.961587 0.651469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205781 0.000000 3 C 2.388038 1.496405 0.000000 4 C 3.370241 2.495607 1.406860 0.000000 5 C 4.549877 3.735672 2.368294 1.373686 0.000000 6 C 4.974856 4.240158 2.746208 2.416879 1.388941 7 C 4.427590 3.801633 2.435012 2.845696 2.416984 8 C 3.116058 2.504811 1.392091 2.436344 2.743837 9 H 3.056284 2.699463 2.141850 3.410022 3.826002 10 H 5.201557 4.677271 3.420968 3.927483 3.401661 11 O 6.318725 5.593618 4.101348 3.561009 2.256131 12 C 6.693548 5.952886 4.541387 3.580245 2.233539 13 O 5.760196 4.959364 3.688940 2.470536 1.372060 14 H 7.008677 6.421815 5.063697 4.113227 2.858453 15 H 7.598963 6.768571 5.364265 4.361509 3.054903 16 H 3.544363 2.723499 2.182093 1.082985 2.146295 17 H 2.006820 1.110689 2.220459 2.938881 4.233229 6 7 8 9 10 6 C 0.000000 7 C 1.375202 0.000000 8 C 2.365426 1.401396 0.000000 9 H 3.350692 2.150064 1.082624 0.000000 10 H 2.148392 1.081823 2.173998 2.500104 0.000000 11 O 1.371624 2.473173 3.685992 4.600469 2.796763 12 C 2.233614 3.581619 4.537511 5.561715 4.125260 13 O 2.257142 3.562917 4.099694 5.181147 4.404615 14 H 2.856747 4.108982 5.053226 6.042820 4.588691 15 H 3.055855 4.366546 5.364937 6.380154 4.821694 16 H 3.401319 3.928623 3.425295 4.313229 5.010376 17 H 4.868152 4.525244 3.282558 3.468462 5.410753 11 12 13 14 15 11 O 0.000000 12 C 1.433573 0.000000 13 O 2.311453 1.433317 0.000000 14 H 2.072507 1.095368 2.073009 0.000000 15 H 2.068387 1.089002 2.068324 1.807910 0.000000 16 H 4.401115 4.121319 2.790462 4.593217 4.811732 17 H 6.182463 6.457834 5.349847 7.036216 7.157277 16 17 16 H 0.000000 17 H 2.907407 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1395558 0.7101184 0.5981494 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.5303264785 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.17D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.003974 0.001773 0.006051 Rot= 1.000000 -0.000078 -0.000355 0.000026 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.253442854 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003843458 0.001492112 0.005083210 2 6 0.005463487 0.000136377 -0.007161788 3 6 -0.001307104 -0.007030137 0.001826057 4 6 -0.000289420 0.005307765 0.000230992 5 6 -0.000129834 0.000017837 0.000113610 6 6 0.000125992 -0.000038087 -0.000002169 7 6 -0.000103723 0.000002390 0.000023321 8 6 0.000066956 0.000022213 0.000054160 9 1 -0.000013272 0.000002860 -0.000005969 10 1 0.000008786 -0.000004194 -0.000003479 11 8 -0.000245097 0.000039433 -0.000079449 12 6 0.000257107 -0.000062112 0.000051728 13 8 0.000072042 0.000026727 -0.000068766 14 1 -0.000020896 0.000011565 -0.000012422 15 1 -0.000019383 0.000005932 -0.000037353 16 1 -0.000033335 0.000000172 0.000020362 17 1 0.000011151 0.000069148 -0.000032045 ------------------------------------------------------------------- Cartesian Forces: Max 0.007161788 RMS 0.002014655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007125675 RMS 0.001020288 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 13 out of 41 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 1 2 3 DE= -1.79D-05 DEPred=-1.78D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 1.5968D+00 1.5993D-01 Trust test= 1.01D+00 RLast= 5.33D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00150 0.00934 0.01773 0.01999 0.02098 Eigenvalues --- 0.02184 0.02251 0.02287 0.02785 0.02892 Eigenvalues --- 0.04142 0.09127 0.09396 0.09812 0.11958 Eigenvalues --- 0.12677 0.14018 0.15743 0.15949 0.17020 Eigenvalues --- 0.19125 0.21661 0.21924 0.22746 0.24799 Eigenvalues --- 0.25910 0.29275 0.32348 0.32843 0.34095 Eigenvalues --- 0.34675 0.35311 0.35614 0.35773 0.35818 Eigenvalues --- 0.38102 0.40838 0.41986 0.44588 0.45572 Eigenvalues --- 0.47826 0.49182 0.51132 0.968481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.39208714D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99339 0.00661 Iteration 1 RMS(Cart)= 0.00044844 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27860 -0.00004 -0.00000 -0.00002 -0.00002 2.27857 R2 2.82780 -0.00010 0.00002 -0.00041 -0.00039 2.82740 R3 2.09890 0.00007 -0.00001 0.00024 0.00023 2.09913 R4 2.65858 0.00005 -0.00000 0.00022 0.00021 2.65879 R5 2.63067 -0.00002 -0.00001 0.00009 0.00008 2.63075 R6 2.59589 -0.00001 0.00000 -0.00002 -0.00002 2.59587 R7 2.04654 -0.00002 -0.00000 -0.00006 -0.00006 2.04649 R8 2.62472 -0.00001 0.00000 -0.00016 -0.00016 2.62455 R9 2.59282 0.00014 -0.00000 0.00033 0.00033 2.59315 R10 2.59876 0.00011 -0.00000 0.00019 0.00019 2.59894 R11 2.59199 -0.00012 0.00000 -0.00027 -0.00026 2.59173 R12 2.64826 -0.00005 0.00000 -0.00015 -0.00014 2.64811 R13 2.04435 -0.00000 0.00000 -0.00001 -0.00001 2.04434 R14 2.04586 0.00001 0.00000 0.00003 0.00003 2.04589 R15 2.70906 0.00011 -0.00000 0.00041 0.00041 2.70947 R16 2.70858 0.00006 -0.00001 0.00013 0.00012 2.70870 R17 2.06995 -0.00002 0.00000 -0.00005 -0.00005 2.06989 R18 2.05792 -0.00002 0.00000 -0.00008 -0.00008 2.05784 A1 2.16142 0.00020 -0.00002 0.00036 0.00034 2.16176 A2 2.09463 0.00013 0.00001 -0.00002 -0.00001 2.09462 A3 2.02472 0.00007 0.00001 -0.00039 -0.00038 2.02434 A4 2.06835 -0.00005 0.00001 -0.00040 -0.00038 2.06797 A5 2.09822 0.00005 -0.00001 0.00041 0.00041 2.09863 A6 2.11221 0.00017 0.00000 -0.00001 -0.00001 2.11220 A7 2.03850 -0.00009 -0.00000 -0.00002 -0.00002 2.03848 A8 2.12723 0.00001 0.00001 -0.00022 -0.00022 2.12701 A9 2.11746 0.00008 -0.00001 0.00024 0.00023 2.11769 A10 2.13023 -0.00002 -0.00000 -0.00004 -0.00004 2.13019 A11 2.23848 -0.00001 -0.00000 -0.00000 -0.00000 2.23848 A12 1.91412 0.00002 0.00000 0.00004 0.00004 1.91416 A13 2.12841 0.00006 -0.00000 0.00012 0.00012 2.12852 A14 1.91329 -0.00004 -0.00001 -0.00011 -0.00012 1.91317 A15 2.24126 -0.00002 0.00001 -0.00002 -0.00001 2.24125 A16 2.03921 -0.00001 0.00000 -0.00005 -0.00005 2.03916 A17 2.12034 0.00000 0.00000 -0.00007 -0.00007 2.12027 A18 2.12357 0.00001 -0.00000 0.00012 0.00012 2.12369 A19 2.11721 -0.00009 -0.00000 0.00001 0.00000 2.11721 A20 2.08310 0.00003 0.00001 -0.00011 -0.00010 2.08300 A21 2.08287 0.00006 -0.00000 0.00010 0.00010 2.08297 A22 1.84174 0.00013 0.00000 0.00023 0.00023 1.84197 A23 1.87560 -0.00012 -0.00000 -0.00046 -0.00046 1.87513 A24 1.90843 0.00005 0.00000 0.00003 0.00003 1.90846 A25 1.90941 0.00004 0.00001 0.00024 0.00025 1.90966 A26 1.90944 0.00003 -0.00000 0.00004 0.00004 1.90948 A27 1.90963 -0.00002 -0.00000 -0.00020 -0.00020 1.90943 A28 1.94984 0.00001 -0.00001 0.00032 0.00032 1.95015 A29 1.84149 -0.00001 0.00000 -0.00001 -0.00001 1.84149 D1 1.88496 0.00713 -0.00000 0.00000 -0.00000 1.88496 D2 -1.15705 0.00525 -0.00013 -0.00011 -0.00025 -1.15730 D3 -1.18170 0.00095 -0.00008 0.00072 0.00063 -1.18107 D4 2.05947 -0.00092 -0.00021 0.00060 0.00038 2.05986 D5 -3.05631 -0.00100 -0.00010 -0.00001 -0.00011 -3.05642 D6 0.08432 -0.00113 -0.00011 0.00001 -0.00009 0.08422 D7 -0.01513 0.00088 0.00004 0.00013 0.00017 -0.01496 D8 3.12550 0.00075 0.00003 0.00016 0.00018 3.12568 D9 3.07735 0.00100 0.00010 -0.00019 -0.00009 3.07727 D10 -0.05983 0.00113 0.00010 -0.00012 -0.00002 -0.05985 D11 0.03788 -0.00090 -0.00004 -0.00029 -0.00032 0.03756 D12 -3.09930 -0.00078 -0.00004 -0.00022 -0.00026 -3.09956 D13 -0.00882 -0.00038 -0.00001 0.00017 0.00016 -0.00866 D14 -3.11842 -0.00028 -0.00001 -0.00009 -0.00010 -3.11851 D15 3.13374 -0.00025 -0.00000 0.00015 0.00014 3.13388 D16 0.02414 -0.00015 -0.00000 -0.00011 -0.00011 0.02403 D17 0.01092 -0.00013 -0.00001 -0.00033 -0.00034 0.01058 D18 -3.10969 0.00005 0.00001 0.00021 0.00023 -3.10947 D19 3.12584 -0.00022 -0.00001 -0.00012 -0.00013 3.12571 D20 0.00522 -0.00004 0.00001 0.00043 0.00044 0.00566 D21 -3.01684 -0.00003 0.00000 0.00054 0.00054 -3.01630 D22 0.15355 0.00006 0.00000 0.00031 0.00032 0.15386 D23 0.01093 0.00015 0.00001 0.00017 0.00018 0.01111 D24 3.14005 0.00028 0.00002 0.00014 0.00016 3.14021 D25 3.12730 -0.00007 -0.00002 -0.00048 -0.00050 3.12680 D26 -0.02676 0.00006 -0.00001 -0.00051 -0.00052 -0.02728 D27 -0.16161 -0.00001 -0.00002 -0.00097 -0.00099 -0.16260 D28 3.00270 0.00019 0.00000 -0.00038 -0.00038 3.00232 D29 -0.03480 0.00037 0.00002 0.00013 0.00014 -0.03466 D30 3.10238 0.00024 0.00001 0.00006 0.00008 3.10246 D31 3.11929 0.00024 0.00000 0.00016 0.00016 3.11945 D32 -0.02672 0.00011 0.00000 0.00009 0.00009 -0.02662 D33 0.25408 0.00004 0.00003 0.00111 0.00114 0.25522 D34 -1.81685 0.00004 0.00003 0.00131 0.00134 -1.81551 D35 2.32579 -0.00003 0.00003 0.00074 0.00077 2.32656 D36 -0.25093 -0.00004 -0.00002 -0.00081 -0.00083 -0.25175 D37 1.81936 -0.00003 -0.00002 -0.00102 -0.00104 1.81832 D38 -2.32249 -0.00000 -0.00003 -0.00072 -0.00075 -2.32324 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001814 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-2.688161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.652044 -0.974626 0.984456 2 6 0 -0.004677 0.021093 1.192629 3 6 0 1.194472 0.064092 2.086386 4 6 0 2.465496 0.197779 1.498002 5 6 0 3.548238 0.129751 2.340633 6 6 0 3.406029 -0.051398 3.710260 7 6 0 2.172055 -0.185691 4.302485 8 6 0 1.056223 -0.145172 3.455742 9 1 0 0.067342 -0.283441 3.874198 10 1 0 2.070220 -0.327747 5.370088 11 8 0 4.640907 -0.040320 4.306852 12 6 0 5.587715 -0.065914 3.230448 13 8 0 4.878297 0.253913 2.026695 14 1 0 6.013601 -1.071497 3.145621 15 1 0 6.357033 0.684266 3.407137 16 1 0 2.589548 0.346399 0.432492 17 1 0 -0.242097 0.961491 0.651162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205768 0.000000 3 C 2.388054 1.496198 0.000000 4 C 3.370062 2.495241 1.406973 0.000000 5 C 4.549860 3.735361 2.368368 1.373675 0.000000 6 C 4.974968 4.239886 2.746141 2.416770 1.388855 7 C 4.428010 3.801595 2.434986 2.845749 2.417074 8 C 3.116636 2.504961 1.392135 2.436476 2.743937 9 H 3.057100 2.699767 2.141838 3.410136 3.826119 10 H 5.202205 4.677397 3.420989 3.927527 3.401682 11 O 6.318747 5.593175 4.101132 3.560722 2.255853 12 C 6.693641 5.952741 4.541626 3.580385 2.233725 13 O 5.760229 4.959163 3.689195 2.470683 1.372235 14 H 7.007913 6.420872 5.063156 4.112756 2.858150 15 H 7.599241 6.768693 5.364797 4.361826 3.055201 16 H 3.543683 2.722799 2.182041 1.082953 2.146398 17 H 2.006911 1.110813 2.220118 2.937934 4.232344 6 7 8 9 10 6 C 0.000000 7 C 1.375302 0.000000 8 C 2.365410 1.401321 0.000000 9 H 3.350754 2.150071 1.082640 0.000000 10 H 2.148437 1.081816 2.173993 2.500234 0.000000 11 O 1.371484 2.473131 3.685830 4.600412 2.796697 12 C 2.233873 3.581947 4.537782 5.562037 4.125456 13 O 2.257250 3.563174 4.099962 5.181438 4.404758 14 H 2.856370 4.108584 5.052708 6.042339 4.588210 15 H 3.056389 4.367209 5.365531 6.380817 4.822252 16 H 3.401271 3.928647 3.425313 4.313185 5.010392 17 H 4.867530 4.525077 3.282683 3.468944 5.410841 11 12 13 14 15 11 O 0.000000 12 C 1.433788 0.000000 13 O 2.311286 1.433382 0.000000 14 H 2.072697 1.095341 2.073071 0.000000 15 H 2.068720 1.088962 2.068208 1.808048 0.000000 16 H 4.400942 4.121597 2.790772 4.592999 4.812132 17 H 6.181539 6.457166 5.348943 7.034851 7.156869 16 17 16 H 0.000000 17 H 2.905920 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1390845 0.7101393 0.5981480 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.5255105327 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.17D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000085 -0.000104 -0.000136 Rot= 1.000000 -0.000019 0.000013 -0.000046 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(RB3LYP) = -534.253443129 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003856334 0.001470076 0.005111371 2 6 0.005413552 0.000231178 -0.007277704 3 6 -0.001154594 -0.007019276 0.001877595 4 6 -0.000378710 0.005296546 0.000282784 5 6 -0.000054519 -0.000013150 0.000000189 6 6 0.000087526 0.000010043 0.000029656 7 6 -0.000005581 0.000008123 0.000001217 8 6 0.000015884 0.000002926 -0.000011079 9 1 -0.000001670 -0.000001207 -0.000002614 10 1 0.000003908 0.000000390 -0.000000141 11 8 -0.000032743 -0.000004494 -0.000004180 12 6 0.000000243 -0.000013809 0.000031669 13 8 0.000001040 0.000008672 -0.000045824 14 1 -0.000008623 0.000003812 -0.000000722 15 1 -0.000013087 0.000001140 0.000006463 16 1 -0.000012539 0.000002910 0.000003085 17 1 -0.000003752 0.000016119 -0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.007277704 RMS 0.002019059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007144872 RMS 0.001022307 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 13 out of 41 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 1 2 3 4 DE= -2.75D-07 DEPred=-2.69D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.38D-03 DXMaxT set to 9.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00151 0.00946 0.01777 0.02000 0.02112 Eigenvalues --- 0.02181 0.02248 0.02299 0.02778 0.02929 Eigenvalues --- 0.04158 0.09064 0.09357 0.09711 0.11971 Eigenvalues --- 0.12366 0.13955 0.15420 0.15921 0.16835 Eigenvalues --- 0.18907 0.20825 0.21865 0.22518 0.24619 Eigenvalues --- 0.26229 0.31445 0.32122 0.33556 0.34569 Eigenvalues --- 0.34867 0.35369 0.35621 0.35795 0.35828 Eigenvalues --- 0.37286 0.40982 0.41976 0.43312 0.45590 Eigenvalues --- 0.47699 0.49286 0.51860 0.966231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.35796449D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93585 0.05614 0.00801 Iteration 1 RMS(Cart)= 0.00012500 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27857 -0.00003 -0.00000 -0.00003 -0.00003 2.27854 R2 2.82740 0.00000 0.00005 -0.00006 -0.00002 2.82739 R3 2.09913 0.00002 -0.00002 0.00010 0.00007 2.09920 R4 2.65879 -0.00003 -0.00002 0.00006 0.00004 2.65883 R5 2.63075 -0.00005 -0.00001 -0.00002 -0.00003 2.63072 R6 2.59587 -0.00001 0.00000 -0.00003 -0.00002 2.59585 R7 2.04649 -0.00000 0.00000 -0.00002 -0.00002 2.04647 R8 2.62455 0.00005 0.00001 0.00001 0.00002 2.62458 R9 2.59315 0.00000 -0.00002 0.00007 0.00005 2.59320 R10 2.59894 0.00004 -0.00002 0.00002 0.00001 2.59895 R11 2.59173 -0.00005 0.00002 -0.00015 -0.00013 2.59160 R12 2.64811 -0.00000 0.00001 -0.00000 0.00001 2.64812 R13 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R14 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04590 R15 2.70947 -0.00002 -0.00003 0.00003 -0.00000 2.70946 R16 2.70870 0.00004 -0.00002 0.00012 0.00010 2.70880 R17 2.06989 -0.00001 0.00001 -0.00004 -0.00003 2.06986 R18 2.05784 -0.00001 0.00001 -0.00003 -0.00002 2.05782 A1 2.16176 0.00016 -0.00004 0.00019 0.00015 2.16191 A2 2.09462 0.00013 0.00002 -0.00005 -0.00003 2.09459 A3 2.02434 0.00012 0.00003 -0.00014 -0.00010 2.02423 A4 2.06797 -0.00001 0.00004 -0.00014 -0.00010 2.06788 A5 2.09863 0.00001 -0.00003 0.00015 0.00012 2.09875 A6 2.11220 0.00017 0.00000 -0.00001 -0.00000 2.11220 A7 2.03848 -0.00010 0.00000 -0.00005 -0.00005 2.03843 A8 2.12701 0.00004 0.00002 -0.00010 -0.00008 2.12693 A9 2.11769 0.00006 -0.00002 0.00015 0.00013 2.11782 A10 2.13019 0.00001 0.00000 0.00008 0.00008 2.13027 A11 2.23848 0.00000 -0.00000 -0.00004 -0.00005 2.23843 A12 1.91416 -0.00001 0.00000 -0.00004 -0.00004 1.91413 A13 2.12852 0.00001 -0.00001 -0.00005 -0.00006 2.12846 A14 1.91317 0.00002 -0.00000 0.00011 0.00011 1.91328 A15 2.24125 -0.00003 0.00001 -0.00006 -0.00004 2.24121 A16 2.03916 -0.00000 0.00001 -0.00000 0.00000 2.03916 A17 2.12027 0.00000 0.00001 -0.00004 -0.00003 2.12024 A18 2.12369 0.00000 -0.00001 0.00004 0.00002 2.12371 A19 2.11721 -0.00007 -0.00000 0.00003 0.00003 2.11724 A20 2.08300 0.00003 0.00001 -0.00004 -0.00003 2.08297 A21 2.08297 0.00004 -0.00001 0.00001 0.00000 2.08297 A22 1.84197 0.00000 -0.00001 -0.00003 -0.00004 1.84193 A23 1.87513 0.00001 0.00003 0.00003 0.00005 1.87519 A24 1.90846 0.00002 -0.00000 -0.00001 -0.00001 1.90845 A25 1.90966 -0.00004 -0.00000 -0.00008 -0.00008 1.90957 A26 1.90948 0.00001 -0.00001 -0.00003 -0.00004 1.90944 A27 1.90943 -0.00001 0.00001 -0.00003 -0.00002 1.90941 A28 1.95015 0.00001 -0.00003 0.00012 0.00009 1.95024 A29 1.84149 -0.00003 0.00000 -0.00007 -0.00006 1.84142 D1 1.88496 0.00714 0.00000 0.00000 -0.00000 1.88496 D2 -1.15730 0.00528 -0.00014 -0.00008 -0.00023 -1.15753 D3 -1.18107 0.00093 -0.00014 0.00004 -0.00010 -1.18116 D4 2.05986 -0.00094 -0.00028 -0.00004 -0.00033 2.05953 D5 -3.05642 -0.00100 -0.00011 0.00001 -0.00010 -3.05652 D6 0.08422 -0.00113 -0.00012 0.00001 -0.00011 0.08411 D7 -0.01496 0.00088 0.00003 0.00010 0.00013 -0.01483 D8 3.12568 0.00075 0.00002 0.00011 0.00013 3.12581 D9 3.07727 0.00101 0.00012 0.00010 0.00023 3.07749 D10 -0.05985 0.00113 0.00012 0.00005 0.00017 -0.05967 D11 0.03756 -0.00089 -0.00003 0.00002 -0.00000 0.03756 D12 -3.09956 -0.00077 -0.00003 -0.00003 -0.00006 -3.09961 D13 -0.00866 -0.00038 -0.00003 -0.00013 -0.00016 -0.00882 D14 -3.11851 -0.00027 -0.00001 -0.00009 -0.00010 -3.11862 D15 3.13388 -0.00025 -0.00001 -0.00014 -0.00015 3.13373 D16 0.02403 -0.00014 0.00000 -0.00010 -0.00010 0.02393 D17 0.01058 -0.00013 0.00001 0.00004 0.00005 0.01064 D18 -3.10947 0.00004 0.00000 -0.00001 -0.00001 -3.10948 D19 3.12571 -0.00022 -0.00000 0.00001 0.00000 3.12571 D20 0.00566 -0.00005 -0.00001 -0.00005 -0.00006 0.00560 D21 -3.01630 -0.00004 -0.00003 -0.00002 -0.00006 -3.01635 D22 0.15386 0.00006 -0.00002 0.00001 -0.00001 0.15385 D23 0.01111 0.00014 -0.00000 0.00008 0.00008 0.01119 D24 3.14021 0.00027 0.00001 -0.00006 -0.00005 3.14017 D25 3.12680 -0.00006 0.00001 0.00015 0.00016 3.12696 D26 -0.02728 0.00007 0.00002 0.00000 0.00003 -0.02725 D27 -0.16260 0.00001 0.00003 0.00005 0.00009 -0.16251 D28 3.00232 0.00019 0.00003 -0.00000 0.00002 3.00234 D29 -0.03466 0.00037 0.00001 -0.00012 -0.00011 -0.03476 D30 3.10246 0.00024 0.00001 -0.00006 -0.00005 3.10241 D31 3.11945 0.00023 -0.00001 0.00003 0.00003 3.11947 D32 -0.02662 0.00011 -0.00000 0.00009 0.00008 -0.02654 D33 0.25522 0.00003 -0.00004 -0.00005 -0.00009 0.25513 D34 -1.81551 0.00000 -0.00005 -0.00002 -0.00007 -1.81558 D35 2.32656 0.00000 -0.00001 -0.00011 -0.00013 2.32643 D36 -0.25175 -0.00005 0.00003 0.00002 0.00005 -0.25170 D37 1.81832 -0.00002 0.00004 0.00001 0.00006 1.81838 D38 -2.32324 -0.00001 0.00001 0.00012 0.00014 -2.32310 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000601 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-2.086244D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2058 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4962 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.407 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3921 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3737 -DE/DX = 0.0 ! ! R7 R(4,16) 1.083 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3889 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3722 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3753 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3715 -DE/DX = -0.0001 ! ! R12 R(7,8) 1.4013 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4338 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4334 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0953 -DE/DX = 0.0 ! ! R18 R(12,15) 1.089 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.8598 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.0131 -DE/DX = 0.0001 ! ! A3 A(3,2,17) 115.986 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 118.4861 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.2429 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.0204 -DE/DX = 0.0002 ! ! A7 A(3,4,5) 116.7961 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.8689 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.335 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 122.051 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.2552 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6734 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.9555 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.6168 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.4141 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.8351 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4826 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.6782 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3075 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.3468 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3452 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.5373 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4373 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.3467 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.4152 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.4049 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4024 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7354 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.5095 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 108.0002 -DE/DX = 0.0071 ! ! D2 D(1,2,3,8) -66.3086 -DE/DX = 0.0053 ! ! D3 D(17,2,3,4) -67.6701 -DE/DX = 0.0009 ! ! D4 D(17,2,3,8) 118.0211 -DE/DX = -0.0009 ! ! D5 D(2,3,4,5) -175.1197 -DE/DX = -0.001 ! ! D6 D(2,3,4,16) 4.8256 -DE/DX = -0.0011 ! ! D7 D(8,3,4,5) -0.857 -DE/DX = 0.0009 ! ! D8 D(8,3,4,16) 179.0883 -DE/DX = 0.0007 ! ! D9 D(2,3,8,7) 176.3144 -DE/DX = 0.001 ! ! D10 D(2,3,8,9) -3.429 -DE/DX = 0.0011 ! ! D11 D(4,3,8,7) 2.1518 -DE/DX = -0.0009 ! ! D12 D(4,3,8,9) -177.5915 -DE/DX = -0.0008 ! ! D13 D(3,4,5,6) -0.4962 -DE/DX = -0.0004 ! ! D14 D(3,4,5,13) -178.6777 -DE/DX = -0.0003 ! ! D15 D(16,4,5,6) 179.5582 -DE/DX = -0.0003 ! ! D16 D(16,4,5,13) 1.3767 -DE/DX = -0.0001 ! ! D17 D(4,5,6,7) 0.6064 -DE/DX = -0.0001 ! ! D18 D(4,5,6,11) -178.1592 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 179.09 -DE/DX = -0.0002 ! ! D20 D(13,5,6,11) 0.3243 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -172.8212 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 8.8156 -DE/DX = 0.0001 ! ! D23 D(5,6,7,8) 0.6364 -DE/DX = 0.0001 ! ! D24 D(5,6,7,10) 179.921 -DE/DX = 0.0003 ! ! D25 D(11,6,7,8) 179.1525 -DE/DX = -0.0001 ! ! D26 D(11,6,7,10) -1.5629 -DE/DX = 0.0001 ! ! D27 D(5,6,11,12) -9.3163 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 172.0203 -DE/DX = 0.0002 ! ! D29 D(6,7,8,3) -1.9856 -DE/DX = 0.0004 ! ! D30 D(6,7,8,9) 177.7577 -DE/DX = 0.0002 ! ! D31 D(10,7,8,3) 178.7313 -DE/DX = 0.0002 ! ! D32 D(10,7,8,9) -1.5254 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 14.6231 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -104.0212 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 133.302 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -14.4245 -DE/DX = -0.0001 ! ! D37 D(14,12,13,5) 104.1823 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -133.1117 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01595848 RMS(Int)= 0.01112154 Iteration 2 RMS(Cart)= 0.00049438 RMS(Int)= 0.01110803 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.01110803 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01110803 Iteration 1 RMS(Cart)= 0.00682129 RMS(Int)= 0.00472244 Iteration 2 RMS(Cart)= 0.00290845 RMS(Int)= 0.00526786 Iteration 3 RMS(Cart)= 0.00123814 RMS(Int)= 0.00577673 Iteration 4 RMS(Cart)= 0.00052684 RMS(Int)= 0.00602981 Iteration 5 RMS(Cart)= 0.00022414 RMS(Int)= 0.00614309 Iteration 6 RMS(Cart)= 0.00009535 RMS(Int)= 0.00619223 Iteration 7 RMS(Cart)= 0.00004056 RMS(Int)= 0.00621331 Iteration 8 RMS(Cart)= 0.00001726 RMS(Int)= 0.00622230 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00622613 Iteration 10 RMS(Cart)= 0.00000312 RMS(Int)= 0.00622776 Iteration 11 RMS(Cart)= 0.00000133 RMS(Int)= 0.00622845 Iteration 12 RMS(Cart)= 0.00000057 RMS(Int)= 0.00622875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.731064 -0.931262 1.060682 2 6 0 0.006028 0.016676 1.176132 3 6 0 1.203903 0.037469 2.072389 4 6 0 2.475208 0.188832 1.489643 5 6 0 3.554402 0.126245 2.337303 6 6 0 3.406560 -0.056279 3.706499 7 6 0 2.170316 -0.194295 4.293905 8 6 0 1.058025 -0.160077 3.442309 9 1 0 0.067202 -0.296355 3.856813 10 1 0 2.064300 -0.331884 5.361684 11 8 0 4.638417 -0.037706 4.308908 12 6 0 5.590686 -0.056594 3.237254 13 8 0 4.885147 0.260123 2.030207 14 1 0 6.023737 -1.059191 3.153543 15 1 0 6.353965 0.698603 3.418636 16 1 0 2.602231 0.343606 0.425369 17 1 0 -0.220704 0.965069 0.644009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206325 0.000000 3 C 2.388743 1.496200 0.000000 4 C 3.423273 2.494950 1.406670 0.000000 5 C 4.594921 3.735141 2.367045 1.373718 0.000000 6 C 4.988575 4.239304 2.744231 2.417012 1.389198 7 C 4.406229 3.801204 2.433680 2.846687 2.418001 8 C 3.076964 2.504695 1.391756 2.437837 2.744980 9 H 2.976354 2.699589 2.141891 3.411362 3.827279 10 H 5.164488 4.677267 3.419966 3.928447 3.402524 11 O 6.338828 5.592519 4.099213 3.560764 2.255925 12 C 6.742924 5.953318 4.539782 3.580583 2.233785 13 O 5.822474 4.959285 3.688212 2.470849 1.372266 14 H 7.072748 6.424987 5.059876 4.113171 2.858168 15 H 7.642908 6.766842 5.364011 4.361838 3.055230 16 H 3.624882 2.722278 2.182136 1.082945 2.146943 17 H 2.007525 1.110860 2.220409 2.930116 4.221645 6 7 8 9 10 6 C 0.000000 7 C 1.375643 0.000000 8 C 2.365627 1.401277 0.000000 9 H 3.351350 2.150477 1.082643 0.000000 10 H 2.148781 1.081815 2.173962 2.500860 0.000000 11 O 1.371390 2.473109 3.685808 4.600793 2.796598 12 C 2.233964 3.582514 4.538477 5.563292 4.126062 13 O 2.257495 3.563864 4.100910 5.182543 4.405269 14 H 2.856782 4.110635 5.054709 6.046223 4.591514 15 H 3.056126 4.366495 5.365154 6.380073 4.820640 16 H 3.401863 3.929562 3.426397 4.314016 5.011274 17 H 4.855826 4.514736 3.275910 3.463552 5.399981 11 12 13 14 15 11 O 0.000000 12 C 1.433742 0.000000 13 O 2.311288 1.433547 0.000000 14 H 2.073019 1.095327 2.073369 0.000000 15 H 2.068294 1.088952 2.068194 1.808083 0.000000 16 H 4.401514 4.122829 2.791806 4.595375 4.812606 17 H 6.168314 6.445228 5.337434 7.027690 7.141136 16 17 16 H 0.000000 17 H 2.898789 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1890247 0.7060247 0.5948377 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.3718345464 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.16D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.027246 0.008295 0.025941 Rot= 0.999996 0.000829 -0.001988 0.001542 Ang= 0.30 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(RB3LYP) = -534.254725513 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000870854 0.000716117 0.001333020 2 6 -0.003001700 0.002598589 0.005351838 3 6 -0.000203233 -0.004513873 -0.003533304 4 6 0.000730266 0.004369226 0.001385344 5 6 0.000110069 0.000028169 -0.000334250 6 6 0.000212182 0.000044172 -0.000011309 7 6 -0.000078594 0.000290590 -0.000206557 8 6 -0.000093085 -0.001723804 0.000338578 9 1 0.000014752 -0.000176763 -0.000276258 10 1 -0.000004338 0.000088934 -0.000002509 11 8 -0.000312017 -0.000108071 -0.000055262 12 6 0.000060216 0.000194292 -0.000141244 13 8 0.000122552 -0.000074243 0.000179144 14 1 -0.000053333 -0.000006830 0.000030062 15 1 0.000018133 -0.000029906 -0.000005562 16 1 -0.000052570 -0.000062135 0.000012801 17 1 0.003401553 -0.001634465 -0.004064531 ------------------------------------------------------------------- Cartesian Forces: Max 0.005351838 RMS 0.001635466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005806715 RMS 0.000930779 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 14 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00151 0.00939 0.01776 0.01999 0.02112 Eigenvalues --- 0.02181 0.02248 0.02299 0.02777 0.02933 Eigenvalues --- 0.04157 0.09068 0.09357 0.09710 0.11980 Eigenvalues --- 0.12391 0.13956 0.15426 0.15922 0.16839 Eigenvalues --- 0.18906 0.20819 0.21877 0.22526 0.24618 Eigenvalues --- 0.26230 0.31445 0.32121 0.33557 0.34568 Eigenvalues --- 0.34867 0.35372 0.35622 0.35795 0.35829 Eigenvalues --- 0.37285 0.40983 0.41982 0.43311 0.45591 Eigenvalues --- 0.47699 0.49287 0.51861 0.966231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.76162305D-03 EMin= 1.51039984D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03699748 RMS(Int)= 0.00303884 Iteration 2 RMS(Cart)= 0.00298873 RMS(Int)= 0.00062885 Iteration 3 RMS(Cart)= 0.00001960 RMS(Int)= 0.00062861 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00062861 Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000989 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27962 -0.00016 0.00000 0.00024 0.00024 2.27986 R2 2.82741 -0.00122 0.00000 -0.00810 -0.00810 2.81931 R3 2.09922 -0.00014 0.00000 0.00031 0.00031 2.09953 R4 2.65822 0.00074 0.00000 0.00208 0.00215 2.66037 R5 2.63004 0.00009 0.00000 0.00178 0.00183 2.63187 R6 2.59595 -0.00014 0.00000 -0.00127 -0.00126 2.59469 R7 2.04647 -0.00003 0.00000 0.00012 0.00012 2.04659 R8 2.62520 -0.00009 0.00000 0.00027 0.00021 2.62542 R9 2.59321 0.00006 0.00000 0.00089 0.00089 2.59410 R10 2.59959 0.00004 0.00000 0.00083 0.00077 2.60036 R11 2.59155 -0.00026 0.00000 -0.00317 -0.00317 2.58838 R12 2.64803 -0.00015 0.00000 -0.00167 -0.00167 2.64636 R13 2.04433 -0.00001 0.00000 -0.00005 -0.00005 2.04428 R14 2.04590 -0.00010 0.00000 -0.00036 -0.00036 2.04553 R15 2.70938 0.00005 0.00000 0.00090 0.00090 2.71028 R16 2.70901 -0.00012 0.00000 0.00043 0.00043 2.70945 R17 2.06987 -0.00002 0.00000 -0.00045 -0.00045 2.06942 R18 2.05782 -0.00001 0.00000 -0.00028 -0.00028 2.05754 A1 2.16210 0.00018 0.00000 0.00386 0.00057 2.16267 A2 2.09477 0.00024 0.00000 0.00531 0.00201 2.09678 A3 2.02471 -0.00023 0.00000 -0.00119 -0.00448 2.02023 A4 2.06793 0.00190 0.00000 -0.00425 -0.00488 2.06305 A5 2.09871 -0.00145 0.00000 0.00370 0.00304 2.10176 A6 2.11505 -0.00038 0.00000 -0.00262 -0.00302 2.11203 A7 2.03697 0.00032 0.00000 0.00096 0.00108 2.03804 A8 2.12765 -0.00021 0.00000 -0.00245 -0.00251 2.12514 A9 2.11856 -0.00010 0.00000 0.00150 0.00144 2.12000 A10 2.13005 -0.00023 0.00000 0.00028 0.00028 2.13032 A11 2.23864 0.00025 0.00000 0.00029 0.00029 2.23894 A12 1.91408 -0.00002 0.00000 -0.00059 -0.00059 1.91349 A13 2.12901 0.00009 0.00000 -0.00010 -0.00017 2.12885 A14 1.91301 0.00004 0.00000 0.00156 0.00158 1.91458 A15 2.24084 -0.00012 0.00000 -0.00134 -0.00130 2.23954 A16 2.03911 0.00020 0.00000 -0.00060 -0.00063 2.03848 A17 2.12033 -0.00010 0.00000 -0.00096 -0.00095 2.11938 A18 2.12370 -0.00010 0.00000 0.00150 0.00151 2.12521 A19 2.11584 0.00001 0.00000 0.00174 0.00182 2.11767 A20 2.08363 -0.00024 0.00000 -0.00428 -0.00433 2.07930 A21 2.08369 0.00023 0.00000 0.00258 0.00253 2.08622 A22 1.84221 0.00004 0.00000 -0.00012 -0.00014 1.84207 A23 1.87503 -0.00004 0.00000 0.00050 0.00049 1.87551 A24 1.90898 -0.00005 0.00000 -0.00119 -0.00119 1.90780 A25 1.90912 0.00004 0.00000 -0.00064 -0.00064 1.90848 A26 1.90971 0.00001 0.00000 0.00004 0.00004 1.90974 A27 1.90922 0.00003 0.00000 0.00017 0.00018 1.90940 A28 1.95024 0.00001 0.00000 0.00110 0.00110 1.95134 A29 1.84138 -0.00002 0.00000 -0.00040 -0.00040 1.84097 D1 2.04203 0.00224 0.00000 0.00000 0.00001 2.04204 D2 -1.04141 0.00106 0.00000 0.06147 0.06153 -0.97989 D3 -1.16068 0.00581 0.00000 0.15135 0.15120 -1.00949 D4 2.03906 0.00463 0.00000 0.21282 0.21272 2.25178 D5 -3.07847 -0.00074 0.00000 0.04092 0.04079 -3.03768 D6 0.05930 -0.00077 0.00000 0.04553 0.04542 0.10472 D7 0.00440 0.00042 0.00000 -0.02093 -0.02089 -0.01649 D8 -3.14101 0.00038 0.00000 -0.01632 -0.01627 3.12591 D9 3.09968 0.00093 0.00000 -0.03414 -0.03426 3.06543 D10 -0.03479 0.00091 0.00000 -0.03998 -0.04007 -0.07486 D11 0.01783 -0.00035 0.00000 0.02906 0.02906 0.04690 D12 -3.11664 -0.00038 0.00000 0.02322 0.02325 -3.09339 D13 -0.01707 -0.00023 0.00000 0.00375 0.00375 -0.01332 D14 -3.12457 -0.00012 0.00000 0.00466 0.00467 -3.11990 D15 3.12833 -0.00020 0.00000 -0.00082 -0.00085 3.12747 D16 0.02083 -0.00009 0.00000 0.00009 0.00007 0.02089 D17 0.00782 -0.00003 0.00000 0.00606 0.00607 0.01389 D18 -3.10858 0.00005 0.00000 0.00147 0.00147 -3.10711 D19 3.12099 -0.00011 0.00000 0.00532 0.00532 3.12631 D20 0.00459 -0.00003 0.00000 0.00073 0.00072 0.00531 D21 -3.01714 -0.00008 0.00000 -0.00327 -0.00327 -3.02041 D22 0.15515 0.00002 0.00000 -0.00246 -0.00245 0.15269 D23 0.01426 0.00011 0.00000 0.00115 0.00115 0.01541 D24 -3.13700 0.00016 0.00000 -0.00538 -0.00540 3.14079 D25 3.12557 0.00001 0.00000 0.00672 0.00672 3.13229 D26 -0.02568 0.00006 0.00000 0.00018 0.00017 -0.02552 D27 -0.16226 0.00003 0.00000 0.00136 0.00136 -0.16090 D28 3.00659 0.00012 0.00000 -0.00364 -0.00364 3.00296 D29 -0.02666 0.00008 0.00000 -0.01841 -0.01845 -0.04512 D30 3.10781 0.00010 0.00000 -0.01260 -0.01264 3.09517 D31 3.12461 0.00003 0.00000 -0.01184 -0.01186 3.11275 D32 -0.02410 0.00005 0.00000 -0.00603 -0.00605 -0.03015 D33 0.25569 -0.00002 0.00000 -0.00282 -0.00283 0.25286 D34 -1.81555 0.00002 0.00000 -0.00249 -0.00250 -1.81804 D35 2.32642 0.00002 0.00000 -0.00268 -0.00269 2.32373 D36 -0.25281 0.00002 0.00000 0.00331 0.00330 -0.24951 D37 1.81796 -0.00006 0.00000 0.00219 0.00219 1.82014 D38 -2.32348 -0.00002 0.00000 0.00369 0.00369 -2.31979 Item Value Threshold Converged? Maximum Force 0.005514 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.223478 0.001800 NO RMS Displacement 0.038505 0.001200 NO Predicted change in Energy=-9.529617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.730363 -0.933738 1.102520 2 6 0 0.000428 0.021829 1.193950 3 6 0 1.191353 0.076118 2.090919 4 6 0 2.461939 0.219601 1.501903 5 6 0 3.545428 0.139853 2.341520 6 6 0 3.405226 -0.056381 3.709739 7 6 0 2.171730 -0.198615 4.302840 8 6 0 1.056044 -0.155466 3.457572 9 1 0 0.067134 -0.305917 3.871236 10 1 0 2.072776 -0.351797 5.369146 11 8 0 4.638554 -0.051896 4.305549 12 6 0 5.585673 -0.063240 3.228601 13 8 0 4.875679 0.268100 2.027836 14 1 0 6.013707 -1.066703 3.133383 15 1 0 6.352154 0.687416 3.414379 16 1 0 2.581834 0.385685 0.438441 17 1 0 -0.140937 0.898128 0.525749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206450 0.000000 3 C 2.385316 1.491913 0.000000 4 C 3.417673 2.488572 1.407806 0.000000 5 C 4.579313 3.727985 2.368234 1.373049 0.000000 6 C 4.966935 4.234142 2.745791 2.416711 1.389312 7 C 4.382306 3.798467 2.434998 2.846818 2.418343 8 C 3.056670 2.503946 1.392725 2.437592 2.744051 9 H 2.948890 2.698097 2.139942 3.409546 3.825869 10 H 5.138127 4.676162 3.421519 3.928551 3.402490 11 O 6.313661 5.585669 4.099289 3.559746 2.255904 12 C 6.720886 5.944915 4.541343 3.580391 2.234001 13 O 5.807610 4.952181 3.689864 2.470849 1.372739 14 H 7.044471 6.411383 5.064373 4.114773 2.859235 15 H 7.624624 6.761490 5.362752 4.360067 3.054270 16 H 3.626641 2.714193 2.181731 1.083010 2.147244 17 H 2.008935 1.111026 2.213697 2.861511 4.178672 6 7 8 9 10 6 C 0.000000 7 C 1.376049 0.000000 8 C 2.364754 1.400391 0.000000 9 H 3.351300 2.151075 1.082450 0.000000 10 H 2.148563 1.081788 2.174030 2.503686 0.000000 11 O 1.369711 2.471185 3.682956 4.599026 2.793634 12 C 2.232911 3.581526 4.536350 5.561129 4.123790 13 O 2.257502 3.564380 4.100386 5.181672 4.405098 14 H 2.856066 4.108771 5.051126 6.040278 4.587010 15 H 3.053663 4.364672 5.362937 6.379413 4.818107 16 H 3.402174 3.929780 3.425789 4.311161 5.011474 17 H 4.860468 4.562641 3.337426 3.561643 5.470040 11 12 13 14 15 11 O 0.000000 12 C 1.434218 0.000000 13 O 2.312272 1.433777 0.000000 14 H 2.072403 1.095088 2.073413 0.000000 15 H 2.068137 1.088803 2.068407 1.808436 0.000000 16 H 4.401829 4.124267 2.793157 4.598901 4.812750 17 H 6.167088 6.404975 5.274433 6.967063 7.109769 16 17 16 H 0.000000 17 H 2.771949 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1754693 0.7091813 0.5971730 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7299484493 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.18D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.028786 0.026202 0.036759 Rot= 0.999996 -0.001703 -0.002164 0.000077 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.255644871 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005054195 0.002552517 0.005532230 2 6 0.006749827 -0.001349743 -0.007560612 3 6 -0.001226245 -0.007157790 0.001335353 4 6 -0.000682307 0.006203581 0.000811531 5 6 0.000359005 0.000079149 -0.000122032 6 6 -0.000525260 0.000001402 -0.000192057 7 6 -0.000254825 -0.000276091 -0.000142453 8 6 0.000048582 0.000015484 0.000354416 9 1 -0.000041012 0.000034668 0.000013014 10 1 -0.000043752 0.000008268 0.000012681 11 8 0.000182712 0.000016110 -0.000136602 12 6 0.000048025 0.000205445 -0.000284376 13 8 0.000090385 -0.000130443 0.000465601 14 1 0.000073294 -0.000044169 0.000017543 15 1 0.000132495 -0.000018059 -0.000046373 16 1 0.000082292 0.000020072 -0.000027100 17 1 0.000060982 -0.000160400 -0.000030763 ------------------------------------------------------------------- Cartesian Forces: Max 0.007560612 RMS 0.002269073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008521994 RMS 0.001229480 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 14 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.19D-04 DEPred=-9.53D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 1.5968D+00 8.5715D-01 Trust test= 9.65D-01 RLast= 2.86D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00974 0.01776 0.02002 0.02113 Eigenvalues --- 0.02180 0.02248 0.02299 0.02777 0.02974 Eigenvalues --- 0.04258 0.09068 0.09358 0.09706 0.11925 Eigenvalues --- 0.12243 0.13949 0.15402 0.15921 0.16828 Eigenvalues --- 0.18905 0.20832 0.21855 0.22498 0.24620 Eigenvalues --- 0.26210 0.31448 0.32124 0.33569 0.34577 Eigenvalues --- 0.34887 0.35360 0.35612 0.35789 0.35821 Eigenvalues --- 0.37304 0.40967 0.41974 0.43314 0.45589 Eigenvalues --- 0.47696 0.49286 0.51861 0.966571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33332183D-05 EMin= 1.50776487D-03 Quartic linear search produced a step of 0.03648. Iteration 1 RMS(Cart)= 0.00414956 RMS(Int)= 0.00002850 Iteration 2 RMS(Cart)= 0.00001870 RMS(Int)= 0.00002431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002431 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27986 0.00062 0.00001 0.00073 0.00074 2.28060 R2 2.81931 -0.00020 -0.00030 -0.00085 -0.00115 2.81816 R3 2.09953 -0.00012 0.00001 -0.00040 -0.00039 2.09914 R4 2.66037 -0.00003 0.00008 -0.00022 -0.00014 2.66023 R5 2.63187 0.00013 0.00007 0.00087 0.00094 2.63281 R6 2.59469 0.00002 -0.00005 -0.00003 -0.00007 2.59461 R7 2.04659 0.00004 0.00000 0.00020 0.00021 2.04680 R8 2.62542 -0.00010 0.00001 -0.00036 -0.00035 2.62506 R9 2.59410 0.00007 0.00003 -0.00008 -0.00005 2.59405 R10 2.60036 0.00025 0.00003 0.00053 0.00056 2.60091 R11 2.58838 0.00035 -0.00012 0.00056 0.00044 2.58882 R12 2.64636 -0.00023 -0.00006 -0.00076 -0.00082 2.64553 R13 2.04428 0.00002 -0.00000 0.00006 0.00005 2.04434 R14 2.04553 0.00004 -0.00001 0.00012 0.00010 2.04564 R15 2.71028 0.00011 0.00003 0.00021 0.00024 2.71052 R16 2.70945 -0.00032 0.00002 -0.00091 -0.00089 2.70855 R17 2.06942 0.00007 -0.00002 0.00016 0.00015 2.06956 R18 2.05754 0.00007 -0.00001 0.00031 0.00030 2.05784 A1 2.16267 0.00067 0.00002 0.00156 0.00146 2.16413 A2 2.09678 -0.00008 0.00007 -0.00118 -0.00123 2.09555 A3 2.02023 -0.00002 -0.00016 -0.00025 -0.00053 2.01970 A4 2.06305 0.00040 -0.00018 0.00219 0.00197 2.06501 A5 2.10176 -0.00034 0.00011 -0.00246 -0.00239 2.09936 A6 2.11203 0.00017 -0.00011 -0.00066 -0.00079 2.11123 A7 2.03804 0.00007 0.00004 0.00092 0.00097 2.03901 A8 2.12514 0.00005 -0.00009 0.00020 0.00010 2.12524 A9 2.12000 -0.00012 0.00005 -0.00112 -0.00107 2.11893 A10 2.13032 -0.00024 0.00001 -0.00068 -0.00067 2.12965 A11 2.23894 0.00016 0.00001 0.00046 0.00047 2.23941 A12 1.91349 0.00008 -0.00002 0.00024 0.00022 1.91371 A13 2.12885 0.00020 -0.00001 0.00030 0.00029 2.12914 A14 1.91458 -0.00032 0.00006 -0.00077 -0.00071 1.91388 A15 2.23954 0.00013 -0.00005 0.00047 0.00043 2.23996 A16 2.03848 0.00001 -0.00002 0.00010 0.00007 2.03855 A17 2.11938 0.00004 -0.00003 0.00011 0.00007 2.11946 A18 2.12521 -0.00005 0.00005 -0.00017 -0.00012 2.12509 A19 2.11767 -0.00017 0.00007 0.00011 0.00018 2.11785 A20 2.07930 0.00008 -0.00016 -0.00029 -0.00045 2.07885 A21 2.08622 0.00009 0.00009 0.00018 0.00026 2.08648 A22 1.84207 0.00025 -0.00001 0.00124 0.00123 1.84330 A23 1.87551 -0.00025 0.00002 -0.00056 -0.00055 1.87496 A24 1.90780 0.00006 -0.00004 -0.00007 -0.00011 1.90768 A25 1.90848 0.00014 -0.00002 0.00056 0.00054 1.90902 A26 1.90974 0.00008 0.00000 0.00053 0.00053 1.91028 A27 1.90940 0.00005 0.00001 0.00042 0.00042 1.90982 A28 1.95134 -0.00008 0.00004 -0.00087 -0.00083 1.95052 A29 1.84097 0.00024 -0.00001 0.00121 0.00119 1.84217 D1 2.04204 0.00852 0.00000 0.00000 -0.00000 2.04204 D2 -0.97989 0.00640 0.00224 0.00874 0.01099 -0.96889 D3 -1.00949 0.00118 0.00552 -0.00162 0.00389 -1.00560 D4 2.25178 -0.00094 0.00776 0.00712 0.01488 2.26666 D5 -3.03768 -0.00107 0.00149 0.00727 0.00876 -3.02892 D6 0.10472 -0.00123 0.00166 0.00799 0.00965 0.11437 D7 -0.01649 0.00103 -0.00076 -0.00166 -0.00242 -0.01891 D8 3.12591 0.00087 -0.00059 -0.00094 -0.00153 3.12437 D9 3.06543 0.00106 -0.00125 -0.00964 -0.01088 3.05454 D10 -0.07486 0.00127 -0.00146 -0.00750 -0.00895 -0.08382 D11 0.04690 -0.00113 0.00106 -0.00084 0.00022 0.04711 D12 -3.09339 -0.00092 0.00085 0.00130 0.00215 -3.09125 D13 -0.01332 -0.00040 0.00014 0.00222 0.00236 -0.01096 D14 -3.11990 -0.00031 0.00017 0.00134 0.00151 -3.11839 D15 3.12747 -0.00024 -0.00003 0.00150 0.00148 3.12895 D16 0.02089 -0.00015 0.00000 0.00062 0.00062 0.02152 D17 0.01389 -0.00017 0.00022 -0.00025 -0.00003 0.01386 D18 -3.10711 0.00004 0.00005 -0.00055 -0.00050 -3.10761 D19 3.12631 -0.00024 0.00019 0.00049 0.00069 3.12699 D20 0.00531 -0.00003 0.00003 0.00019 0.00022 0.00552 D21 -3.02041 -0.00003 -0.00012 -0.00206 -0.00218 -3.02259 D22 0.15269 0.00006 -0.00009 -0.00284 -0.00293 0.14976 D23 0.01541 0.00011 0.00004 -0.00225 -0.00221 0.01320 D24 3.14079 0.00034 -0.00020 0.00013 -0.00007 3.14072 D25 3.13229 -0.00015 0.00025 -0.00190 -0.00166 3.13064 D26 -0.02552 0.00008 0.00001 0.00048 0.00049 -0.02503 D27 -0.16090 0.00002 0.00005 0.00260 0.00265 -0.15825 D28 3.00296 0.00024 -0.00013 0.00228 0.00215 3.00510 D29 -0.04512 0.00054 -0.00067 0.00276 0.00208 -0.04303 D30 3.09517 0.00033 -0.00046 0.00061 0.00015 3.09532 D31 3.11275 0.00031 -0.00043 0.00036 -0.00007 3.11268 D32 -0.03015 0.00010 -0.00022 -0.00179 -0.00201 -0.03215 D33 0.25286 -0.00000 -0.00010 -0.00442 -0.00452 0.24834 D34 -1.81804 0.00001 -0.00009 -0.00469 -0.00478 -1.82282 D35 2.32373 -0.00001 -0.00010 -0.00393 -0.00403 2.31970 D36 -0.24951 -0.00001 0.00012 0.00456 0.00468 -0.24483 D37 1.82014 -0.00003 0.00008 0.00445 0.00452 1.82467 D38 -2.31979 -0.00006 0.00013 0.00398 0.00412 -2.31567 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.015651 0.001800 NO RMS Displacement 0.004152 0.001200 NO Predicted change in Energy=-7.784931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.731113 -0.935908 1.110596 2 6 0 -0.000104 0.020594 1.195411 3 6 0 1.190776 0.083115 2.090895 4 6 0 2.461977 0.223380 1.502605 5 6 0 3.545605 0.140661 2.341692 6 6 0 3.404697 -0.058341 3.709248 7 6 0 2.170732 -0.200438 4.302086 8 6 0 1.055295 -0.151457 3.457530 9 1 0 0.065987 -0.301365 3.870585 10 1 0 2.071447 -0.355867 5.368065 11 8 0 4.638486 -0.057092 4.304658 12 6 0 5.586559 -0.063927 3.228340 13 8 0 4.876080 0.267131 2.028349 14 1 0 6.017812 -1.066002 3.132145 15 1 0 6.351309 0.688341 3.415663 16 1 0 2.582951 0.390308 0.439286 17 1 0 -0.140140 0.889846 0.518130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206841 0.000000 3 C 2.386012 1.491306 0.000000 4 C 3.419568 2.489444 1.407732 0.000000 5 C 4.578746 3.728328 2.368845 1.373011 0.000000 6 C 4.962665 4.232999 2.746001 2.416063 1.389124 7 C 4.375755 3.796421 2.435176 2.846321 2.418630 8 C 3.052002 2.502129 1.393224 2.437415 2.744462 9 H 2.942033 2.695289 2.140158 3.409319 3.826309 10 H 5.129994 4.673766 3.421715 3.928082 3.402737 11 O 6.309275 5.584798 4.099648 3.559124 2.255379 12 C 6.719983 5.945649 4.542940 3.581022 2.234613 13 O 5.807769 4.952952 3.690425 2.471075 1.372713 14 H 7.046387 6.414588 5.070004 4.118479 2.862282 15 H 7.623137 6.761349 5.362127 4.359229 3.053742 16 H 3.632152 2.716724 2.181818 1.083119 2.146666 17 H 2.008394 1.110820 2.212632 2.860835 4.179877 6 7 8 9 10 6 C 0.000000 7 C 1.376343 0.000000 8 C 2.364683 1.399955 0.000000 9 H 3.351429 2.150890 1.082504 0.000000 10 H 2.148896 1.081816 2.173590 2.503454 0.000000 11 O 1.369945 2.471916 3.683177 4.599547 2.794601 12 C 2.234238 3.583216 4.537901 5.562874 4.125489 13 O 2.257503 3.564746 4.100753 5.182086 4.405428 14 H 2.859510 4.113148 5.056564 6.046005 4.591016 15 H 3.053890 4.364962 5.362348 6.379007 4.818657 16 H 3.401353 3.929393 3.425937 4.311303 5.011115 17 H 4.862938 4.565870 3.339678 3.563766 5.474010 11 12 13 14 15 11 O 0.000000 12 C 1.434346 0.000000 13 O 2.311527 1.433303 0.000000 14 H 2.072493 1.095165 2.073442 0.000000 15 H 2.068754 1.088963 2.068419 1.808127 0.000000 16 H 4.400738 4.123931 2.792621 4.601152 4.811254 17 H 6.170069 6.407027 5.275509 6.969848 7.111625 16 17 16 H 0.000000 17 H 2.769653 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1755563 0.7092669 0.5973774 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7402332426 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.19D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.002740 0.001963 0.003811 Rot= 1.000000 -0.000058 -0.000243 0.000161 Ang= -0.03 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(RB3LYP) = -534.255652649 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004681410 0.002938461 0.005898130 2 6 0.006611435 -0.001362762 -0.008415186 3 6 -0.001293134 -0.008069886 0.002141475 4 6 -0.000694426 0.006501459 0.000316422 5 6 0.000206059 0.000049896 0.000061521 6 6 -0.000161744 -0.000018653 -0.000134869 7 6 0.000001253 0.000026503 0.000040856 8 6 0.000043226 -0.000031799 0.000078965 9 1 0.000012281 0.000011913 0.000006101 10 1 -0.000006830 -0.000009002 -0.000003016 11 8 0.000053508 -0.000014353 0.000111099 12 6 -0.000125176 0.000041816 -0.000126718 13 8 0.000017868 -0.000039322 0.000084654 14 1 0.000019948 -0.000006932 -0.000001845 15 1 0.000027818 -0.000000015 -0.000022103 16 1 0.000001914 -0.000015680 -0.000002602 17 1 -0.000032590 -0.000001645 -0.000032886 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415186 RMS 0.002409628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008785639 RMS 0.001257510 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 14 out of 41 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 1 2 3 DE= -7.78D-06 DEPred=-7.78D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 1.5968D+00 9.1883D-02 Trust test= 9.99D-01 RLast= 3.06D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00151 0.00968 0.01767 0.02003 0.02113 Eigenvalues --- 0.02181 0.02250 0.02302 0.02787 0.02987 Eigenvalues --- 0.04249 0.09048 0.09353 0.09698 0.12025 Eigenvalues --- 0.12530 0.13993 0.15528 0.15921 0.16791 Eigenvalues --- 0.18904 0.20625 0.21823 0.22418 0.24832 Eigenvalues --- 0.26603 0.31388 0.32149 0.33556 0.33850 Eigenvalues --- 0.34610 0.35231 0.35603 0.35761 0.35809 Eigenvalues --- 0.37181 0.40894 0.41984 0.43339 0.45599 Eigenvalues --- 0.47753 0.49264 0.51955 0.960681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.02162040D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00028 -0.00028 Iteration 1 RMS(Cart)= 0.00040813 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28060 0.00009 0.00000 0.00012 0.00012 2.28072 R2 2.81816 -0.00005 -0.00000 -0.00020 -0.00020 2.81797 R3 2.09914 0.00002 -0.00000 0.00004 0.00004 2.09918 R4 2.66023 -0.00011 -0.00000 -0.00012 -0.00012 2.66010 R5 2.63281 0.00001 0.00000 0.00021 0.00021 2.63302 R6 2.59461 0.00007 -0.00000 0.00014 0.00014 2.59475 R7 2.04680 0.00000 0.00000 0.00002 0.00002 2.04682 R8 2.62506 0.00003 -0.00000 -0.00010 -0.00011 2.62496 R9 2.59405 -0.00007 -0.00000 -0.00017 -0.00017 2.59388 R10 2.60091 0.00005 0.00000 0.00001 0.00001 2.60093 R11 2.58882 0.00008 0.00000 0.00024 0.00024 2.58906 R12 2.64553 -0.00004 -0.00000 -0.00014 -0.00014 2.64539 R13 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R14 2.04564 -0.00001 0.00000 -0.00002 -0.00002 2.04561 R15 2.71052 0.00005 0.00000 0.00018 0.00018 2.71070 R16 2.70855 -0.00011 -0.00000 -0.00037 -0.00037 2.70818 R17 2.06956 0.00001 0.00000 0.00005 0.00005 2.06961 R18 2.05784 0.00002 0.00000 0.00004 0.00004 2.05788 A1 2.16413 0.00022 0.00000 0.00008 0.00008 2.16420 A2 2.09555 0.00016 -0.00000 -0.00032 -0.00032 2.09523 A3 2.01970 0.00024 -0.00000 0.00022 0.00022 2.01992 A4 2.06501 -0.00006 0.00000 -0.00045 -0.00045 2.06456 A5 2.09936 0.00006 -0.00000 0.00053 0.00053 2.09989 A6 2.11123 0.00027 -0.00000 -0.00009 -0.00009 2.11114 A7 2.03901 -0.00012 0.00000 0.00015 0.00015 2.03917 A8 2.12524 0.00006 0.00000 -0.00005 -0.00005 2.12519 A9 2.11893 0.00006 -0.00000 -0.00010 -0.00010 2.11883 A10 2.12965 -0.00007 -0.00000 -0.00023 -0.00023 2.12942 A11 2.23941 0.00002 0.00000 0.00008 0.00008 2.23949 A12 1.91371 0.00005 0.00000 0.00016 0.00016 1.91387 A13 2.12914 0.00011 0.00000 0.00022 0.00022 2.12936 A14 1.91388 -0.00006 -0.00000 -0.00008 -0.00008 1.91380 A15 2.23996 -0.00006 0.00000 -0.00014 -0.00014 2.23982 A16 2.03855 -0.00003 0.00000 -0.00009 -0.00009 2.03846 A17 2.11946 0.00003 0.00000 0.00005 0.00005 2.11950 A18 2.12509 0.00000 -0.00000 0.00004 0.00004 2.12513 A19 2.11785 -0.00013 0.00000 0.00004 0.00004 2.11789 A20 2.07885 0.00007 -0.00000 0.00000 0.00000 2.07886 A21 2.08648 0.00006 0.00000 -0.00004 -0.00004 2.08644 A22 1.84330 -0.00004 0.00000 -0.00026 -0.00026 1.84304 A23 1.87496 0.00004 -0.00000 0.00017 0.00017 1.87514 A24 1.90768 0.00002 -0.00000 -0.00010 -0.00010 1.90759 A25 1.90902 -0.00001 0.00000 0.00017 0.00017 1.90919 A26 1.91028 0.00001 0.00000 0.00004 0.00004 1.91031 A27 1.90982 -0.00004 0.00000 -0.00006 -0.00006 1.90976 A28 1.95052 -0.00002 -0.00000 -0.00020 -0.00020 1.95031 A29 1.84217 -0.00000 0.00000 -0.00007 -0.00007 1.84210 D1 2.04204 0.00879 -0.00000 0.00000 -0.00000 2.04204 D2 -0.96889 0.00648 0.00000 0.00012 0.00011 -0.96878 D3 -1.00560 0.00116 0.00000 0.00033 0.00033 -1.00526 D4 2.26666 -0.00114 0.00000 0.00044 0.00045 2.26711 D5 -3.02892 -0.00123 0.00000 0.00002 0.00002 -3.02889 D6 0.11437 -0.00140 0.00000 -0.00035 -0.00035 0.11402 D7 -0.01891 0.00107 -0.00000 -0.00004 -0.00005 -0.01896 D8 3.12437 0.00090 -0.00000 -0.00041 -0.00041 3.12396 D9 3.05454 0.00124 -0.00000 -0.00014 -0.00015 3.05440 D10 -0.08382 0.00139 -0.00000 -0.00030 -0.00031 -0.08413 D11 0.04711 -0.00110 0.00000 -0.00001 -0.00001 0.04711 D12 -3.09125 -0.00095 0.00000 -0.00017 -0.00016 -3.09141 D13 -0.01096 -0.00046 0.00000 0.00023 0.00024 -0.01073 D14 -3.11839 -0.00035 0.00000 -0.00033 -0.00033 -3.11872 D15 3.12895 -0.00029 0.00000 0.00060 0.00060 3.12955 D16 0.02152 -0.00018 0.00000 0.00004 0.00004 0.02156 D17 0.01386 -0.00017 -0.00000 -0.00038 -0.00038 0.01348 D18 -3.10761 0.00004 -0.00000 -0.00030 -0.00030 -3.10791 D19 3.12699 -0.00026 0.00000 0.00009 0.00009 3.12708 D20 0.00552 -0.00005 0.00000 0.00016 0.00016 0.00569 D21 -3.02259 -0.00003 -0.00000 0.00052 0.00052 -3.02207 D22 0.14976 0.00007 -0.00000 0.00002 0.00002 0.14978 D23 0.01320 0.00018 -0.00000 0.00031 0.00031 0.01351 D24 3.14072 0.00034 -0.00000 -0.00004 -0.00004 3.14068 D25 3.13064 -0.00007 -0.00000 0.00022 0.00022 3.13085 D26 -0.02503 0.00009 0.00000 -0.00013 -0.00013 -0.02516 D27 -0.15825 0.00002 0.00000 -0.00023 -0.00023 -0.15848 D28 3.00510 0.00024 0.00000 -0.00016 -0.00016 3.00495 D29 -0.04303 0.00045 0.00000 -0.00012 -0.00012 -0.04315 D30 3.09532 0.00030 0.00000 0.00004 0.00004 3.09536 D31 3.11268 0.00029 -0.00000 0.00023 0.00023 3.11291 D32 -0.03215 0.00015 -0.00000 0.00039 0.00039 -0.03176 D33 0.24834 0.00003 -0.00000 0.00027 0.00027 0.24861 D34 -1.82282 -0.00001 -0.00000 0.00019 0.00019 -1.82264 D35 2.31970 0.00000 -0.00000 0.00039 0.00039 2.32009 D36 -0.24483 -0.00006 0.00000 -0.00019 -0.00019 -0.24502 D37 1.82467 -0.00001 0.00000 -0.00019 -0.00019 1.82447 D38 -2.31567 -0.00005 0.00000 -0.00046 -0.00046 -2.31613 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001210 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.774720D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2068 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4913 -DE/DX = -0.0001 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4077 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3932 -DE/DX = 0.0 ! ! R6 R(4,5) 1.373 -DE/DX = 0.0001 ! ! R7 R(4,16) 1.0831 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3891 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3727 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.3763 -DE/DX = 0.0001 ! ! R11 R(6,11) 1.3699 -DE/DX = 0.0001 ! ! R12 R(7,8) 1.4 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0825 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4343 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4333 -DE/DX = -0.0001 ! ! R17 R(12,14) 1.0952 -DE/DX = 0.0 ! ! R18 R(12,15) 1.089 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.9953 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.0661 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 115.7202 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 118.3165 -DE/DX = -0.0001 ! ! A5 A(2,3,8) 120.2847 -DE/DX = 0.0001 ! ! A6 A(4,3,8) 120.9648 -DE/DX = 0.0003 ! ! A7 A(3,4,5) 116.8269 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.7675 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 121.4056 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 122.0199 -DE/DX = -0.0001 ! ! A11 A(4,5,13) 128.3088 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6476 -DE/DX = 0.0001 ! ! A13 A(5,6,7) 121.9906 -DE/DX = 0.0001 ! ! A14 A(5,6,11) 109.6571 -DE/DX = -0.0001 ! ! A15 A(7,6,11) 128.3405 -DE/DX = -0.0001 ! ! A16 A(6,7,8) 116.8002 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4359 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.7588 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3438 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.1094 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.5466 -DE/DX = 0.0001 ! ! A22 A(6,11,12) 105.6133 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4275 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.3022 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3789 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.4508 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4249 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7564 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.5484 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 117.0002 -DE/DX = 0.0088 ! ! D2 D(1,2,3,8) -55.5136 -DE/DX = 0.0065 ! ! D3 D(17,2,3,4) -57.6164 -DE/DX = 0.0012 ! ! D4 D(17,2,3,8) 129.8698 -DE/DX = -0.0011 ! ! D5 D(2,3,4,5) -173.5441 -DE/DX = -0.0012 ! ! D6 D(2,3,4,16) 6.5528 -DE/DX = -0.0014 ! ! D7 D(8,3,4,5) -1.0834 -DE/DX = 0.0011 ! ! D8 D(8,3,4,16) 179.0135 -DE/DX = 0.0009 ! ! D9 D(2,3,8,7) 175.0125 -DE/DX = 0.0012 ! ! D10 D(2,3,8,9) -4.8024 -DE/DX = 0.0014 ! ! D11 D(4,3,8,7) 2.6995 -DE/DX = -0.0011 ! ! D12 D(4,3,8,9) -177.1155 -DE/DX = -0.001 ! ! D13 D(3,4,5,6) -0.628 -DE/DX = -0.0005 ! ! D14 D(3,4,5,13) -178.6707 -DE/DX = -0.0003 ! ! D15 D(16,4,5,6) 179.2755 -DE/DX = -0.0003 ! ! D16 D(16,4,5,13) 1.2328 -DE/DX = -0.0002 ! ! D17 D(4,5,6,7) 0.7943 -DE/DX = -0.0002 ! ! D18 D(4,5,6,11) -178.0528 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 179.1636 -DE/DX = -0.0003 ! ! D20 D(13,5,6,11) 0.3164 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -173.1815 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 8.5806 -DE/DX = 0.0001 ! ! D23 D(5,6,7,8) 0.7564 -DE/DX = 0.0002 ! ! D24 D(5,6,7,10) 179.95 -DE/DX = 0.0003 ! ! D25 D(11,6,7,8) 179.3722 -DE/DX = -0.0001 ! ! D26 D(11,6,7,10) -1.4342 -DE/DX = 0.0001 ! ! D27 D(5,6,11,12) -9.0669 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 172.1798 -DE/DX = 0.0002 ! ! D29 D(6,7,8,3) -2.4656 -DE/DX = 0.0005 ! ! D30 D(6,7,8,9) 177.3486 -DE/DX = 0.0003 ! ! D31 D(10,7,8,3) 178.3436 -DE/DX = 0.0003 ! ! D32 D(10,7,8,9) -1.8422 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 14.2288 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -104.4401 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 132.909 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -14.0275 -DE/DX = -0.0001 ! ! D37 D(14,12,13,5) 104.5457 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -132.6781 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01616989 RMS(Int)= 0.01112245 Iteration 2 RMS(Cart)= 0.00050621 RMS(Int)= 0.01110834 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.01110834 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01110834 Iteration 1 RMS(Cart)= 0.00690255 RMS(Int)= 0.00472210 Iteration 2 RMS(Cart)= 0.00294131 RMS(Int)= 0.00526739 Iteration 3 RMS(Cart)= 0.00125152 RMS(Int)= 0.00577609 Iteration 4 RMS(Cart)= 0.00053233 RMS(Int)= 0.00602900 Iteration 5 RMS(Cart)= 0.00022640 RMS(Int)= 0.00614218 Iteration 6 RMS(Cart)= 0.00009628 RMS(Int)= 0.00619126 Iteration 7 RMS(Cart)= 0.00004095 RMS(Int)= 0.00621230 Iteration 8 RMS(Cart)= 0.00001741 RMS(Int)= 0.00622128 Iteration 9 RMS(Cart)= 0.00000741 RMS(Int)= 0.00622510 Iteration 10 RMS(Cart)= 0.00000315 RMS(Int)= 0.00622672 Iteration 11 RMS(Cart)= 0.00000134 RMS(Int)= 0.00622742 Iteration 12 RMS(Cart)= 0.00000057 RMS(Int)= 0.00622771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.806483 -0.876960 1.181312 2 6 0 0.010426 0.012250 1.180107 3 6 0 1.200240 0.054321 2.078042 4 6 0 2.470939 0.212742 1.494573 5 6 0 3.551537 0.136825 2.338431 6 6 0 3.405212 -0.063123 3.705710 7 6 0 2.169258 -0.209389 4.294520 8 6 0 1.057041 -0.167875 3.445552 9 1 0 0.065986 -0.316061 3.854991 10 1 0 2.066389 -0.359977 5.360855 11 8 0 4.636386 -0.053374 4.306682 12 6 0 5.589403 -0.053780 3.234638 13 8 0 4.882439 0.273403 2.031622 14 1 0 6.028055 -1.052819 3.140004 15 1 0 6.348214 0.703550 3.425824 16 1 0 2.594237 0.384740 0.432319 17 1 0 -0.120921 0.888504 0.510104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207492 0.000000 3 C 2.387121 1.491213 0.000000 4 C 3.468007 2.488616 1.407198 0.000000 5 C 4.621582 3.727828 2.367109 1.373155 0.000000 6 C 4.977277 4.231894 2.743173 2.416215 1.389547 7 C 4.358067 3.795952 2.433375 2.847615 2.420092 8 C 3.017003 2.502017 1.392824 2.439322 2.746100 9 H 2.867816 2.695530 2.140389 3.411012 3.828071 10 H 5.097965 4.673777 3.420339 3.929352 3.404045 11 O 6.330170 5.583842 4.097015 3.559205 2.255456 12 C 6.767654 5.945625 4.540281 3.581017 2.234372 13 O 5.866020 4.952756 3.689002 2.471322 1.372620 14 H 7.111843 6.417744 5.065700 4.118515 2.861978 15 H 7.663259 6.759342 5.360937 4.359345 3.053686 16 H 3.703751 2.715514 2.181927 1.083129 2.147359 17 H 2.009323 1.110845 2.213540 2.853694 4.170701 6 7 8 9 10 6 C 0.000000 7 C 1.376834 0.000000 8 C 2.364859 1.399820 0.000000 9 H 3.352118 2.151353 1.082493 0.000000 10 H 2.149435 1.081817 2.173493 2.504230 0.000000 11 O 1.370056 2.472087 3.683255 4.600173 2.794669 12 C 2.234433 3.583987 4.538701 5.564330 4.126280 13 O 2.257880 3.565831 4.102144 5.183663 4.406257 14 H 2.859865 4.115167 5.058405 6.049818 4.594237 15 H 3.054077 4.364832 5.362488 6.378885 4.817619 16 H 3.401963 3.930674 3.427524 4.312524 5.012354 17 H 4.852948 4.557642 3.334724 3.560082 5.465603 11 12 13 14 15 11 O 0.000000 12 C 1.434406 0.000000 13 O 2.311541 1.433212 0.000000 14 H 2.072865 1.095194 2.073599 0.000000 15 H 2.068622 1.088988 2.068169 1.808045 0.000000 16 H 4.401478 4.125084 2.793928 4.603178 4.811970 17 H 6.158986 6.396780 5.265641 6.963836 7.098263 16 17 16 H 0.000000 17 H 2.762591 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2244478 0.7056322 0.5938778 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.5942074860 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.18D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.025606 0.015644 0.024403 Rot= 0.999997 0.000512 -0.001868 0.001795 Ang= 0.30 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(RB3LYP) = -534.257340103 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001372174 0.001488033 0.002092275 2 6 -0.001803993 0.003177631 0.003613309 3 6 -0.000922110 -0.006222570 -0.003312169 4 6 0.000720412 0.005295670 0.001452482 5 6 0.000151285 0.000101286 -0.000244744 6 6 0.000147130 0.000037199 -0.000121654 7 6 -0.000031186 0.000261961 -0.000193204 8 6 0.000180095 -0.001534801 0.000486073 9 1 0.000003471 -0.000135590 -0.000313615 10 1 0.000014067 0.000080590 -0.000001936 11 8 -0.000324660 -0.000098375 -0.000035495 12 6 0.000058328 0.000211238 -0.000190912 13 8 0.000106621 -0.000065543 0.000248827 14 1 -0.000046224 -0.000009131 0.000029094 15 1 0.000026531 -0.000033501 0.000001494 16 1 -0.000090038 -0.000117187 0.000029405 17 1 0.003182446 -0.002436910 -0.003539231 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222570 RMS 0.001703403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005834576 RMS 0.000991945 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 15 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00151 0.00960 0.01766 0.02003 0.02113 Eigenvalues --- 0.02181 0.02250 0.02302 0.02786 0.02987 Eigenvalues --- 0.04253 0.09050 0.09353 0.09698 0.12027 Eigenvalues --- 0.12560 0.13994 0.15538 0.15922 0.16795 Eigenvalues --- 0.18903 0.20613 0.21843 0.22423 0.24833 Eigenvalues --- 0.26603 0.31387 0.32150 0.33555 0.33857 Eigenvalues --- 0.34611 0.35233 0.35604 0.35761 0.35809 Eigenvalues --- 0.37180 0.40893 0.41994 0.43337 0.45602 Eigenvalues --- 0.47754 0.49265 0.51955 0.960681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.55767681D-03 EMin= 1.50851769D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03466551 RMS(Int)= 0.00253108 Iteration 2 RMS(Cart)= 0.00227655 RMS(Int)= 0.00055010 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00055010 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055010 Iteration 1 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000848 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28183 -0.00017 0.00000 0.00142 0.00142 2.28325 R2 2.81798 -0.00137 0.00000 -0.00984 -0.00984 2.80814 R3 2.09919 -0.00016 0.00000 -0.00024 -0.00024 2.09896 R4 2.65922 0.00082 0.00000 0.00143 0.00147 2.66069 R5 2.63206 0.00020 0.00000 0.00371 0.00375 2.63580 R6 2.59489 -0.00011 0.00000 -0.00048 -0.00048 2.59440 R7 2.04682 -0.00006 0.00000 0.00031 0.00031 2.04713 R8 2.62586 -0.00018 0.00000 -0.00086 -0.00090 2.62496 R9 2.59388 0.00005 0.00000 -0.00002 -0.00001 2.59386 R10 2.60184 -0.00003 0.00000 0.00115 0.00111 2.60295 R11 2.58903 -0.00025 0.00000 -0.00119 -0.00120 2.58783 R12 2.64528 -0.00014 0.00000 -0.00284 -0.00284 2.64243 R13 2.04434 -0.00001 0.00000 -0.00001 -0.00001 2.04433 R14 2.04562 -0.00010 0.00000 -0.00034 -0.00034 2.04527 R15 2.71063 0.00006 0.00000 0.00195 0.00195 2.71258 R16 2.70838 -0.00016 0.00000 -0.00216 -0.00216 2.70622 R17 2.06962 -0.00001 0.00000 -0.00001 -0.00001 2.06961 R18 2.05789 -0.00000 0.00000 0.00016 0.00016 2.05805 A1 2.16515 0.00003 0.00000 0.00437 0.00148 2.16662 A2 2.09613 0.00034 0.00000 0.00303 0.00012 2.09625 A3 2.02114 -0.00028 0.00000 -0.00222 -0.00511 2.01602 A4 2.06462 0.00182 0.00000 -0.00344 -0.00385 2.06077 A5 2.09980 -0.00117 0.00000 0.00349 0.00306 2.10286 A6 2.11518 -0.00052 0.00000 -0.00398 -0.00423 2.11095 A7 2.03709 0.00038 0.00000 0.00278 0.00286 2.03995 A8 2.12623 -0.00028 0.00000 -0.00279 -0.00283 2.12340 A9 2.11987 -0.00010 0.00000 0.00001 -0.00003 2.11984 A10 2.12914 -0.00023 0.00000 -0.00160 -0.00160 2.12754 A11 2.23975 0.00025 0.00000 0.00129 0.00129 2.24104 A12 1.91385 -0.00002 0.00000 0.00036 0.00036 1.91420 A13 2.13012 0.00012 0.00000 0.00136 0.00132 2.13144 A14 1.91343 0.00005 0.00000 0.00042 0.00043 1.91386 A15 2.23934 -0.00017 0.00000 -0.00170 -0.00168 2.23767 A16 2.03838 0.00020 0.00000 -0.00085 -0.00087 2.03751 A17 2.11962 -0.00011 0.00000 -0.00072 -0.00071 2.11890 A18 2.12513 -0.00008 0.00000 0.00152 0.00153 2.12666 A19 2.11590 0.00007 0.00000 0.00199 0.00206 2.11795 A20 2.07982 -0.00031 0.00000 -0.00449 -0.00452 2.07530 A21 2.08745 0.00024 0.00000 0.00252 0.00248 2.08993 A22 1.84337 0.00004 0.00000 -0.00042 -0.00043 1.84294 A23 1.87501 -0.00007 0.00000 0.00050 0.00050 1.87551 A24 1.90810 -0.00004 0.00000 -0.00165 -0.00165 1.90645 A25 1.90874 0.00004 0.00000 0.00076 0.00076 1.90950 A26 1.91058 0.00002 0.00000 0.00076 0.00076 1.91134 A27 1.90956 0.00005 0.00000 0.00028 0.00029 1.90984 A28 1.95031 -0.00000 0.00000 -0.00061 -0.00061 1.94970 A29 1.84206 0.00001 0.00000 0.00026 0.00025 1.84231 D1 2.19911 0.00355 0.00000 0.00000 0.00001 2.19912 D2 -0.85269 0.00195 0.00000 0.04942 0.04950 -0.80318 D3 -0.98476 0.00583 0.00000 0.14210 0.14193 -0.84283 D4 2.24663 0.00424 0.00000 0.19152 0.19143 2.43806 D5 -3.05074 -0.00100 0.00000 0.03164 0.03154 -3.01920 D6 0.08930 -0.00104 0.00000 0.03378 0.03370 0.12300 D7 0.00023 0.00057 0.00000 -0.01784 -0.01781 -0.01758 D8 3.14027 0.00053 0.00000 -0.01569 -0.01564 3.12463 D9 3.07657 0.00120 0.00000 -0.02990 -0.02998 3.04659 D10 -0.05925 0.00119 0.00000 -0.03388 -0.03394 -0.09319 D11 0.02742 -0.00056 0.00000 0.02093 0.02092 0.04834 D12 -3.10841 -0.00057 0.00000 0.01695 0.01696 -3.09145 D13 -0.01896 -0.00026 0.00000 0.00652 0.00653 -0.01244 D14 -3.12466 -0.00015 0.00000 0.00457 0.00458 -3.12007 D15 3.12417 -0.00022 0.00000 0.00439 0.00437 3.12854 D16 0.01848 -0.00011 0.00000 0.00244 0.00242 0.02090 D17 0.01067 -0.00008 0.00000 0.00230 0.00232 0.01299 D18 -3.10702 0.00005 0.00000 -0.00079 -0.00079 -3.10781 D19 3.12236 -0.00017 0.00000 0.00395 0.00396 3.12632 D20 0.00468 -0.00004 0.00000 0.00086 0.00085 0.00553 D21 -3.02286 -0.00007 0.00000 -0.00113 -0.00113 -3.02399 D22 0.15106 0.00003 0.00000 -0.00285 -0.00285 0.14821 D23 0.01657 0.00011 0.00000 -0.00005 -0.00005 0.01652 D24 -3.13648 0.00023 0.00000 -0.00422 -0.00424 -3.14071 D25 3.12947 -0.00004 0.00000 0.00371 0.00372 3.13319 D26 -0.02358 0.00008 0.00000 -0.00046 -0.00047 -0.02405 D27 -0.15823 0.00004 0.00000 0.00179 0.00179 -0.15644 D28 3.00918 0.00017 0.00000 -0.00161 -0.00161 3.00757 D29 -0.03502 0.00020 0.00000 -0.01142 -0.01146 -0.04648 D30 3.10077 0.00021 0.00000 -0.00745 -0.00749 3.09328 D31 3.11806 0.00008 0.00000 -0.00722 -0.00724 3.11083 D32 -0.02933 0.00009 0.00000 -0.00325 -0.00327 -0.03259 D33 0.24918 -0.00002 0.00000 -0.00347 -0.00347 0.24570 D34 -1.82260 0.00002 0.00000 -0.00375 -0.00375 -1.82636 D35 2.32009 0.00002 0.00000 -0.00242 -0.00243 2.31766 D36 -0.24613 0.00001 0.00000 0.00396 0.00396 -0.24217 D37 1.82406 -0.00007 0.00000 0.00269 0.00269 1.82675 D38 -2.31651 -0.00002 0.00000 0.00261 0.00261 -2.31390 Item Value Threshold Converged? Maximum Force 0.005372 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.180617 0.001800 NO RMS Displacement 0.034823 0.001200 NO Predicted change in Energy=-8.310007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.808262 -0.870043 1.212213 2 6 0 0.006270 0.022211 1.195788 3 6 0 1.188394 0.088859 2.093759 4 6 0 2.459011 0.240076 1.506336 5 6 0 3.544133 0.150271 2.342575 6 6 0 3.403034 -0.064372 3.707689 7 6 0 2.169466 -0.214826 4.301803 8 6 0 1.054691 -0.161739 3.459340 9 1 0 0.064881 -0.319000 3.867927 10 1 0 2.073022 -0.380741 5.366457 11 8 0 4.636135 -0.067863 4.303313 12 6 0 5.584929 -0.058520 3.226197 13 8 0 4.874264 0.282469 2.030580 14 1 0 6.020481 -1.057794 3.120446 15 1 0 6.347037 0.694477 3.421807 16 1 0 2.576864 0.419524 0.444528 17 1 0 -0.045991 0.809990 0.414525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208243 0.000000 3 C 2.383958 1.486005 0.000000 4 C 3.463228 2.481903 1.407977 0.000000 5 C 4.611085 3.721289 2.369638 1.372899 0.000000 6 C 4.961000 4.225535 2.744609 2.414503 1.389070 7 C 4.340707 3.792483 2.435197 2.847000 2.421070 8 C 3.003642 2.501337 1.394807 2.438810 2.746241 9 H 2.849359 2.694474 2.139229 3.409037 3.827807 10 H 5.079268 4.672078 3.422520 3.928732 3.404409 11 O 6.311882 5.576779 4.098000 3.557777 2.254893 12 C 6.751859 5.937214 4.542429 3.580286 2.233659 13 O 5.855691 4.945905 3.691492 2.471857 1.372613 14 H 7.092838 6.406360 5.071288 4.119938 2.863007 15 H 7.650381 6.753697 5.361164 4.358011 3.052404 16 H 3.702892 2.707434 2.181089 1.083294 2.147251 17 H 2.009944 1.110720 2.205349 2.791395 4.128146 6 7 8 9 10 6 C 0.000000 7 C 1.377424 0.000000 8 C 2.363445 1.398316 0.000000 9 H 3.351682 2.151366 1.082311 0.000000 10 H 2.149542 1.081812 2.173030 2.506398 0.000000 11 O 1.369423 2.471044 3.680740 4.598803 2.792439 12 C 2.234399 3.584237 4.537408 5.563326 4.125292 13 O 2.257767 3.566748 4.102172 5.183413 4.406232 14 H 2.860555 4.115401 5.057355 6.047621 4.591884 15 H 3.053643 4.365011 5.361291 6.379000 4.817152 16 H 3.400725 3.930260 3.426947 4.309888 5.011952 17 H 4.848217 4.590144 3.380333 3.634955 5.516311 11 12 13 14 15 11 O 0.000000 12 C 1.435436 0.000000 13 O 2.311872 1.432068 0.000000 14 H 2.072571 1.095188 2.073145 0.000000 15 H 2.070121 1.089071 2.067444 1.807736 0.000000 16 H 4.400950 4.124884 2.795065 4.604509 4.811859 17 H 6.149439 6.353509 5.205652 6.900196 7.065967 16 17 16 H 0.000000 17 H 2.651930 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2137085 0.7081974 0.5955885 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8951086950 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.19D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.025166 0.035802 0.030540 Rot= 0.999996 -0.002278 -0.001811 0.000303 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.258123742 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004537374 0.004447153 0.005508356 2 6 0.005842405 -0.003762843 -0.007675848 3 6 -0.000889241 -0.007480437 0.001946275 4 6 -0.000228128 0.006682378 0.000483598 5 6 -0.000476587 -0.000146387 -0.000124569 6 6 0.000436073 0.000145614 0.000297668 7 6 0.000035155 -0.000126354 -0.000161660 8 6 -0.000185791 0.000140314 -0.000258644 9 1 -0.000073343 -0.000001250 -0.000018803 10 1 -0.000000740 0.000004888 -0.000015966 11 8 -0.000089660 0.000034126 -0.000331676 12 6 0.000349302 -0.000092390 0.000282792 13 8 -0.000099699 0.000060453 -0.000100759 14 1 -0.000027831 0.000009093 0.000003275 15 1 -0.000072441 -0.000007892 0.000094899 16 1 -0.000043425 0.000051335 0.000046618 17 1 0.000061325 0.000042200 0.000024444 ------------------------------------------------------------------- Cartesian Forces: Max 0.007675848 RMS 0.002361912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009115898 RMS 0.001310710 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 15 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.84D-04 DEPred=-8.31D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.5968D+00 7.6750D-01 Trust test= 9.43D-01 RLast= 2.56D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.01029 0.01768 0.02006 0.02116 Eigenvalues --- 0.02183 0.02250 0.02301 0.02786 0.02997 Eigenvalues --- 0.04341 0.09046 0.09354 0.09695 0.12015 Eigenvalues --- 0.12384 0.13973 0.15466 0.15921 0.16792 Eigenvalues --- 0.18906 0.20627 0.21840 0.22413 0.24839 Eigenvalues --- 0.26582 0.31376 0.32151 0.33549 0.33878 Eigenvalues --- 0.34614 0.35240 0.35617 0.35762 0.35810 Eigenvalues --- 0.37164 0.40888 0.41988 0.43340 0.45595 Eigenvalues --- 0.47752 0.49264 0.51952 0.960651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.78572554D-06 EMin= 1.50585351D-03 Quartic linear search produced a step of -0.00199. Iteration 1 RMS(Cart)= 0.00277731 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28325 -0.00015 -0.00000 -0.00022 -0.00022 2.28302 R2 2.80814 0.00018 0.00002 0.00042 0.00044 2.80858 R3 2.09896 0.00001 0.00000 0.00015 0.00015 2.09910 R4 2.66069 0.00012 -0.00000 0.00023 0.00023 2.66092 R5 2.63580 -0.00036 -0.00001 -0.00043 -0.00044 2.63537 R6 2.59440 -0.00008 0.00000 -0.00020 -0.00020 2.59420 R7 2.04713 -0.00004 -0.00000 -0.00014 -0.00014 2.04699 R8 2.62496 0.00004 0.00000 -0.00007 -0.00007 2.62490 R9 2.59386 0.00015 0.00000 0.00042 0.00042 2.59428 R10 2.60295 0.00010 -0.00000 0.00004 0.00004 2.60299 R11 2.58783 -0.00016 0.00000 -0.00073 -0.00073 2.58710 R12 2.64243 0.00010 0.00001 0.00032 0.00033 2.64276 R13 2.04433 -0.00002 0.00000 -0.00005 -0.00005 2.04428 R14 2.04527 0.00006 0.00000 0.00013 0.00013 2.04540 R15 2.71258 -0.00017 -0.00000 -0.00044 -0.00044 2.71214 R16 2.70622 0.00030 0.00000 0.00093 0.00093 2.70715 R17 2.06961 -0.00002 0.00000 -0.00014 -0.00014 2.06946 R18 2.05805 -0.00004 -0.00000 -0.00002 -0.00002 2.05803 A1 2.16662 0.00059 -0.00000 0.00143 0.00144 2.16806 A2 2.09625 0.00013 -0.00000 -0.00004 -0.00003 2.09621 A3 2.01602 -0.00003 0.00001 -0.00136 -0.00134 2.01468 A4 2.06077 0.00056 0.00001 0.00387 0.00388 2.06464 A5 2.10286 -0.00052 -0.00001 -0.00378 -0.00379 2.09907 A6 2.11095 0.00025 0.00001 -0.00016 -0.00016 2.11080 A7 2.03995 -0.00014 -0.00001 -0.00008 -0.00009 2.03986 A8 2.12340 0.00003 0.00001 -0.00017 -0.00016 2.12324 A9 2.11984 0.00011 0.00000 0.00025 0.00025 2.12009 A10 2.12754 0.00009 0.00000 0.00062 0.00062 2.12816 A11 2.24104 0.00007 -0.00000 -0.00014 -0.00014 2.24090 A12 1.91420 -0.00017 -0.00000 -0.00050 -0.00050 1.91370 A13 2.13144 -0.00014 -0.00000 -0.00077 -0.00078 2.13066 A14 1.91386 0.00007 -0.00000 0.00043 0.00042 1.91428 A15 2.23767 0.00006 0.00000 0.00037 0.00038 2.23805 A16 2.03751 0.00012 0.00000 0.00041 0.00042 2.03793 A17 2.11890 -0.00005 0.00000 -0.00006 -0.00006 2.11884 A18 2.12666 -0.00006 -0.00000 -0.00034 -0.00034 2.12632 A19 2.11795 -0.00014 -0.00000 0.00003 0.00003 2.11798 A20 2.07530 0.00002 0.00001 -0.00023 -0.00022 2.07508 A21 2.08993 0.00012 -0.00000 0.00019 0.00019 2.09012 A22 1.84294 0.00019 0.00000 0.00112 0.00112 1.84406 A23 1.87551 -0.00019 -0.00000 -0.00047 -0.00047 1.87503 A24 1.90645 0.00007 0.00000 0.00052 0.00052 1.90697 A25 1.90950 -0.00008 -0.00000 -0.00083 -0.00083 1.90867 A26 1.91134 0.00005 -0.00000 0.00012 0.00012 1.91145 A27 1.90984 0.00011 -0.00000 0.00031 0.00031 1.91015 A28 1.94970 0.00003 0.00000 0.00032 0.00033 1.95003 A29 1.84231 0.00007 -0.00000 0.00073 0.00072 1.84303 D1 2.19912 0.00912 -0.00000 0.00000 -0.00000 2.19912 D2 -0.80318 0.00676 -0.00010 0.00062 0.00052 -0.80267 D3 -0.84283 0.00118 -0.00028 -0.00039 -0.00067 -0.84350 D4 2.43806 -0.00118 -0.00038 0.00022 -0.00015 2.43790 D5 -3.01920 -0.00120 -0.00006 0.00111 0.00105 -3.01815 D6 0.12300 -0.00134 -0.00007 0.00212 0.00205 0.12506 D7 -0.01758 0.00111 0.00004 0.00020 0.00023 -0.01735 D8 3.12463 0.00096 0.00003 0.00120 0.00123 3.12586 D9 3.04659 0.00128 0.00006 -0.00120 -0.00114 3.04546 D10 -0.09319 0.00146 0.00007 -0.00045 -0.00038 -0.09357 D11 0.04834 -0.00117 -0.00004 -0.00087 -0.00092 0.04742 D12 -3.09145 -0.00099 -0.00003 -0.00013 -0.00016 -3.09161 D13 -0.01244 -0.00048 -0.00001 -0.00020 -0.00021 -0.01265 D14 -3.12007 -0.00030 -0.00001 0.00062 0.00061 -3.11947 D15 3.12854 -0.00033 -0.00001 -0.00120 -0.00121 3.12733 D16 0.02090 -0.00016 -0.00000 -0.00039 -0.00039 0.02051 D17 0.01299 -0.00014 -0.00000 0.00088 0.00088 0.01386 D18 -3.10781 0.00005 0.00000 -0.00038 -0.00038 -3.10819 D19 3.12632 -0.00028 -0.00001 0.00020 0.00020 3.12652 D20 0.00553 -0.00009 -0.00000 -0.00106 -0.00106 0.00447 D21 -3.02399 -0.00006 0.00000 -0.00263 -0.00263 -3.02662 D22 0.14821 0.00010 0.00001 -0.00192 -0.00191 0.14630 D23 0.01652 0.00013 0.00000 -0.00147 -0.00147 0.01505 D24 -3.14071 0.00034 0.00001 -0.00063 -0.00062 -3.14133 D25 3.13319 -0.00010 -0.00001 0.00004 0.00003 3.13322 D26 -0.02405 0.00011 0.00000 0.00088 0.00088 -0.02316 D27 -0.15644 0.00001 -0.00000 0.00346 0.00345 -0.15298 D28 3.00757 0.00022 0.00000 0.00211 0.00211 3.00969 D29 -0.04648 0.00053 0.00002 0.00146 0.00149 -0.04500 D30 3.09328 0.00034 0.00001 0.00071 0.00072 3.09401 D31 3.11083 0.00031 0.00001 0.00061 0.00063 3.11145 D32 -0.03259 0.00013 0.00001 -0.00014 -0.00014 -0.03273 D33 0.24570 0.00002 0.00001 -0.00474 -0.00473 0.24098 D34 -1.82636 0.00002 0.00001 -0.00489 -0.00488 -1.83124 D35 2.31766 -0.00001 0.00000 -0.00509 -0.00509 2.31257 D36 -0.24217 -0.00006 -0.00001 0.00413 0.00412 -0.23805 D37 1.82675 -0.00006 -0.00001 0.00454 0.00454 1.83128 D38 -2.31390 0.00009 -0.00001 0.00522 0.00522 -2.30868 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.010279 0.001800 NO RMS Displacement 0.002777 0.001200 NO Predicted change in Energy=-3.867570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.811645 -0.868971 1.216673 2 6 0 0.003967 0.022084 1.197681 3 6 0 1.189187 0.089521 2.091887 4 6 0 2.460373 0.239421 1.505070 5 6 0 3.544807 0.148549 2.341913 6 6 0 3.403505 -0.065606 3.707047 7 6 0 2.169344 -0.215488 4.300122 8 6 0 1.054743 -0.160545 3.457256 9 1 0 0.064464 -0.316639 3.865333 10 1 0 2.072001 -0.381617 5.364635 11 8 0 4.636048 -0.070847 4.302926 12 6 0 5.586277 -0.058361 3.227419 13 8 0 4.875398 0.280051 2.030606 14 1 0 6.025921 -1.055813 3.122198 15 1 0 6.344798 0.697820 3.424632 16 1 0 2.578742 0.419581 0.443517 17 1 0 -0.049573 0.809841 0.416371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208124 0.000000 3 C 2.384961 1.486236 0.000000 4 C 3.466671 2.485085 1.408097 0.000000 5 C 4.613045 3.723279 2.369587 1.372794 0.000000 6 C 4.961336 4.226283 2.745180 2.414797 1.389035 7 C 4.338317 3.790835 2.435167 2.846744 2.420537 8 C 3.000914 2.498632 1.394575 2.438606 2.745896 9 H 2.843948 2.689751 2.138943 3.408874 3.827531 10 H 5.075285 4.669394 3.422310 3.928455 3.403979 11 O 6.311840 5.577397 4.098203 3.557785 2.254887 12 C 6.755265 5.940411 4.543754 3.581402 2.234845 13 O 5.858771 4.948853 3.691640 2.471879 1.372836 14 H 7.100581 6.413233 5.076153 4.123817 2.866227 15 H 7.651445 6.754411 5.359717 4.357019 3.051873 16 H 3.708486 2.712238 2.181038 1.083219 2.147242 17 H 2.009887 1.110799 2.204709 2.794722 4.130930 6 7 8 9 10 6 C 0.000000 7 C 1.377446 0.000000 8 C 2.363915 1.398491 0.000000 9 H 3.352204 2.151695 1.082379 0.000000 10 H 2.149503 1.081787 2.172966 2.506458 0.000000 11 O 1.369037 2.470943 3.680890 4.599053 2.792515 12 C 2.234857 3.584803 4.538509 5.564536 4.125811 13 O 2.257521 3.566369 4.102055 5.183372 4.405972 14 H 2.863498 4.119082 5.062250 6.052900 4.595274 15 H 3.051849 4.362916 5.359341 6.376985 4.815142 16 H 3.400922 3.929926 3.426623 4.309575 5.011597 17 H 4.849609 4.588944 3.377595 3.630055 5.514160 11 12 13 14 15 11 O 0.000000 12 C 1.435202 0.000000 13 O 2.311679 1.432562 0.000000 14 H 2.072685 1.095112 2.073598 0.000000 15 H 2.069318 1.089062 2.068086 1.807865 0.000000 16 H 4.400917 4.125991 2.795165 4.608162 4.811200 17 H 6.151095 6.357560 5.209776 6.907517 7.067543 16 17 16 H 0.000000 17 H 2.657269 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2177100 0.7077306 0.5953507 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8649341354 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.20D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.001448 0.000248 0.001406 Rot= 1.000000 0.000118 -0.000138 0.000250 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(RB3LYP) = -534.258127234 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004456581 0.004330944 0.005687053 2 6 0.006287153 -0.003229451 -0.008208855 3 6 -0.001236782 -0.007802984 0.002220443 4 6 -0.000538647 0.006703278 0.000344971 5 6 -0.000106872 0.000021598 -0.000080856 6 6 0.000084033 -0.000031033 0.000141904 7 6 -0.000046031 -0.000018117 -0.000038617 8 6 0.000108293 0.000021422 0.000028358 9 1 -0.000000694 -0.000025895 -0.000007651 10 1 0.000008623 0.000008791 0.000016263 11 8 -0.000053680 -0.000008812 -0.000053346 12 6 0.000019585 0.000037245 0.000062816 13 8 0.000002626 -0.000015582 -0.000076136 14 1 -0.000035040 0.000005151 0.000000300 15 1 -0.000000445 -0.000003887 -0.000004372 16 1 -0.000004954 -0.000000691 -0.000010085 17 1 -0.000030585 0.000008023 -0.000022188 ------------------------------------------------------------------- Cartesian Forces: Max 0.008208855 RMS 0.002429712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009128864 RMS 0.001306554 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 15 out of 41 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 1 2 3 DE= -3.49D-06 DEPred=-3.87D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.5968D+00 4.5046D-02 Trust test= 9.03D-01 RLast= 1.50D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00149 0.01018 0.01762 0.02017 0.02127 Eigenvalues --- 0.02184 0.02251 0.02311 0.02769 0.03000 Eigenvalues --- 0.04339 0.09091 0.09363 0.09673 0.12061 Eigenvalues --- 0.13226 0.14220 0.15720 0.15973 0.16857 Eigenvalues --- 0.18906 0.20845 0.22000 0.22537 0.24333 Eigenvalues --- 0.26850 0.31289 0.32014 0.33036 0.33582 Eigenvalues --- 0.34621 0.35195 0.35562 0.35761 0.35820 Eigenvalues --- 0.37124 0.40907 0.41969 0.43390 0.45923 Eigenvalues --- 0.47693 0.49483 0.52143 0.959021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.95802575D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06786 -0.06786 Iteration 1 RMS(Cart)= 0.00039854 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28302 -0.00010 -0.00002 -0.00009 -0.00010 2.28292 R2 2.80858 0.00004 0.00003 0.00010 0.00013 2.80871 R3 2.09910 0.00002 0.00001 0.00009 0.00010 2.09920 R4 2.66092 -0.00005 0.00002 0.00012 0.00013 2.66105 R5 2.63537 -0.00006 -0.00003 -0.00003 -0.00006 2.63530 R6 2.59420 -0.00008 -0.00001 -0.00018 -0.00019 2.59401 R7 2.04699 0.00001 -0.00001 0.00002 0.00001 2.04700 R8 2.62490 0.00014 -0.00000 0.00018 0.00017 2.62507 R9 2.59428 0.00000 0.00003 -0.00002 0.00001 2.59429 R10 2.60299 0.00006 0.00000 -0.00004 -0.00004 2.60296 R11 2.58710 -0.00008 -0.00005 -0.00013 -0.00018 2.58693 R12 2.64276 -0.00004 0.00002 -0.00005 -0.00003 2.64273 R13 2.04428 0.00001 -0.00000 0.00004 0.00003 2.04431 R14 2.04540 0.00000 0.00001 0.00000 0.00001 2.04541 R15 2.71214 -0.00002 -0.00003 -0.00002 -0.00005 2.71209 R16 2.70715 0.00005 0.00006 0.00005 0.00012 2.70727 R17 2.06946 -0.00002 -0.00001 -0.00005 -0.00006 2.06940 R18 2.05803 -0.00000 -0.00000 -0.00000 -0.00000 2.05803 A1 2.16806 0.00019 0.00010 -0.00020 -0.00010 2.16796 A2 2.09621 0.00021 -0.00000 -0.00013 -0.00013 2.09608 A3 2.01468 0.00028 -0.00009 0.00033 0.00024 2.01492 A4 2.06464 -0.00009 0.00026 -0.00084 -0.00058 2.06407 A5 2.09907 0.00010 -0.00026 0.00083 0.00057 2.09964 A6 2.11080 0.00028 -0.00001 -0.00009 -0.00010 2.11070 A7 2.03986 -0.00016 -0.00001 -0.00001 -0.00002 2.03984 A8 2.12324 0.00007 -0.00001 -0.00007 -0.00008 2.12316 A9 2.12009 0.00009 0.00002 0.00008 0.00010 2.12019 A10 2.12816 0.00001 0.00004 0.00006 0.00011 2.12826 A11 2.24090 -0.00001 -0.00001 -0.00011 -0.00012 2.24077 A12 1.91370 -0.00000 -0.00003 0.00006 0.00002 1.91372 A13 2.13066 0.00003 -0.00005 -0.00005 -0.00010 2.13056 A14 1.91428 -0.00002 0.00003 -0.00004 -0.00001 1.91428 A15 2.23805 -0.00001 0.00003 0.00008 0.00011 2.23816 A16 2.03793 -0.00002 0.00003 -0.00004 -0.00001 2.03791 A17 2.11884 0.00000 -0.00000 -0.00004 -0.00004 2.11880 A18 2.12632 0.00002 -0.00002 0.00009 0.00006 2.12638 A19 2.11798 -0.00012 0.00000 0.00011 0.00012 2.11810 A20 2.07508 0.00006 -0.00001 -0.00008 -0.00009 2.07499 A21 2.09012 0.00006 0.00001 -0.00004 -0.00002 2.09009 A22 1.84406 0.00003 0.00008 0.00004 0.00011 1.84417 A23 1.87503 0.00002 -0.00003 0.00010 0.00006 1.87510 A24 1.90697 0.00000 0.00004 -0.00021 -0.00018 1.90680 A25 1.90867 -0.00002 -0.00006 0.00016 0.00011 1.90877 A26 1.91145 -0.00000 0.00001 -0.00019 -0.00018 1.91128 A27 1.91015 -0.00001 0.00002 0.00005 0.00007 1.91023 A28 1.95003 0.00001 0.00002 0.00009 0.00011 1.95014 A29 1.84303 -0.00004 0.00005 -0.00004 0.00001 1.84304 D1 2.19912 0.00913 -0.00000 0.00000 0.00000 2.19912 D2 -0.80267 0.00675 0.00004 0.00080 0.00083 -0.80184 D3 -0.84350 0.00119 -0.00005 -0.00005 -0.00010 -0.84360 D4 2.43790 -0.00118 -0.00001 0.00074 0.00073 2.43863 D5 -3.01815 -0.00128 0.00007 0.00008 0.00015 -3.01800 D6 0.12506 -0.00144 0.00014 0.00035 0.00049 0.12555 D7 -0.01735 0.00110 0.00002 -0.00064 -0.00063 -0.01798 D8 3.12586 0.00094 0.00008 -0.00037 -0.00029 3.12557 D9 3.04546 0.00128 -0.00008 -0.00028 -0.00036 3.04510 D10 -0.09357 0.00145 -0.00003 0.00007 0.00004 -0.09353 D11 0.04742 -0.00113 -0.00006 0.00059 0.00053 0.04795 D12 -3.09161 -0.00096 -0.00001 0.00094 0.00093 -3.09068 D13 -0.01265 -0.00047 -0.00001 0.00027 0.00026 -0.01239 D14 -3.11947 -0.00034 0.00004 0.00004 0.00008 -3.11939 D15 3.12733 -0.00031 -0.00008 -0.00000 -0.00008 3.12725 D16 0.02051 -0.00018 -0.00003 -0.00023 -0.00026 0.02025 D17 0.01386 -0.00016 0.00006 0.00019 0.00025 0.01411 D18 -3.10819 0.00006 -0.00003 0.00029 0.00026 -3.10792 D19 3.12652 -0.00027 0.00001 0.00038 0.00039 3.12691 D20 0.00447 -0.00005 -0.00007 0.00048 0.00041 0.00488 D21 -3.02662 -0.00006 -0.00018 -0.00042 -0.00059 -3.02722 D22 0.14630 0.00006 -0.00013 -0.00063 -0.00076 0.14555 D23 0.01505 0.00017 -0.00010 -0.00026 -0.00036 0.01469 D24 -3.14133 0.00035 -0.00004 -0.00003 -0.00007 -3.14140 D25 3.13322 -0.00009 0.00000 -0.00039 -0.00039 3.13283 D26 -0.02316 0.00009 0.00006 -0.00015 -0.00009 -0.02326 D27 -0.15298 0.00002 0.00023 -0.00013 0.00011 -0.15288 D28 3.00969 0.00025 0.00014 -0.00001 0.00013 3.00982 D29 -0.04500 0.00047 0.00010 -0.00012 -0.00002 -0.04502 D30 3.09401 0.00031 0.00005 -0.00048 -0.00043 3.09358 D31 3.11145 0.00029 0.00004 -0.00036 -0.00032 3.11113 D32 -0.03273 0.00013 -0.00001 -0.00071 -0.00072 -0.03345 D33 0.24098 0.00002 -0.00032 -0.00024 -0.00056 0.24041 D34 -1.83124 0.00002 -0.00033 0.00004 -0.00029 -1.83153 D35 2.31257 0.00001 -0.00035 -0.00003 -0.00038 2.31220 D36 -0.23805 -0.00005 0.00028 0.00054 0.00082 -0.23723 D37 1.83128 -0.00003 0.00031 0.00024 0.00055 1.83183 D38 -2.30868 -0.00003 0.00035 0.00026 0.00061 -2.30807 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001297 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-1.908537D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2081 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4862 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4081 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3946 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.3728 -DE/DX = -0.0001 ! ! R7 R(4,16) 1.0832 -DE/DX = 0.0 ! ! R8 R(5,6) 1.389 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3728 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3774 -DE/DX = 0.0001 ! ! R11 R(6,11) 1.369 -DE/DX = -0.0001 ! ! R12 R(7,8) 1.3985 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0824 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4352 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4326 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0951 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0891 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.2206 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.1043 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 115.4328 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 118.2954 -DE/DX = -0.0001 ! ! A5 A(2,3,8) 120.2678 -DE/DX = 0.0001 ! ! A6 A(4,3,8) 120.9398 -DE/DX = 0.0003 ! ! A7 A(3,4,5) 116.8752 -DE/DX = -0.0002 ! ! A8 A(3,4,16) 121.6525 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 121.4723 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 121.9345 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.394 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.647 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.078 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.6803 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.2306 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.7645 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4006 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.8292 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3513 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 118.8935 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.755 -DE/DX = 0.0001 ! ! A22 A(6,11,12) 105.6567 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4315 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.2614 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3585 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.5183 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4438 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7284 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.598 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 126.0001 -DE/DX = 0.0091 ! ! D2 D(1,2,3,8) -45.9894 -DE/DX = 0.0068 ! ! D3 D(17,2,3,4) -48.329 -DE/DX = 0.0012 ! ! D4 D(17,2,3,8) 139.6815 -DE/DX = -0.0012 ! ! D5 D(2,3,4,5) -172.9273 -DE/DX = -0.0013 ! ! D6 D(2,3,4,16) 7.1653 -DE/DX = -0.0014 ! ! D7 D(8,3,4,5) -0.994 -DE/DX = 0.0011 ! ! D8 D(8,3,4,16) 179.0987 -DE/DX = 0.0009 ! ! D9 D(2,3,8,7) 174.4919 -DE/DX = 0.0013 ! ! D10 D(2,3,8,9) -5.361 -DE/DX = 0.0014 ! ! D11 D(4,3,8,7) 2.7169 -DE/DX = -0.0011 ! ! D12 D(4,3,8,9) -177.136 -DE/DX = -0.001 ! ! D13 D(3,4,5,6) -0.7246 -DE/DX = -0.0005 ! ! D14 D(3,4,5,13) -178.7322 -DE/DX = -0.0003 ! ! D15 D(16,4,5,6) 179.1829 -DE/DX = -0.0003 ! ! D16 D(16,4,5,13) 1.1753 -DE/DX = -0.0002 ! ! D17 D(4,5,6,7) 0.7943 -DE/DX = -0.0002 ! ! D18 D(4,5,6,11) -178.0861 -DE/DX = 0.0001 ! ! D19 D(13,5,6,7) 179.1363 -DE/DX = -0.0003 ! ! D20 D(13,5,6,11) 0.256 -DE/DX = -0.0001 ! ! D21 D(4,5,13,12) -173.4128 -DE/DX = -0.0001 ! ! D22 D(6,5,13,12) 8.3825 -DE/DX = 0.0001 ! ! D23 D(5,6,7,8) 0.8623 -DE/DX = 0.0002 ! ! D24 D(5,6,7,10) -179.9851 -DE/DX = 0.0003 ! ! D25 D(11,6,7,8) 179.5202 -DE/DX = -0.0001 ! ! D26 D(11,6,7,10) -1.3272 -DE/DX = 0.0001 ! ! D27 D(5,6,11,12) -8.7654 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 172.4424 -DE/DX = 0.0003 ! ! D29 D(6,7,8,3) -2.5782 -DE/DX = 0.0005 ! ! D30 D(6,7,8,9) 177.2734 -DE/DX = 0.0003 ! ! D31 D(10,7,8,3) 178.273 -DE/DX = 0.0003 ! ! D32 D(10,7,8,9) -1.8753 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 13.807 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -104.9224 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 132.5007 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -13.639 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 104.9249 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -132.2778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01629975 RMS(Int)= 0.01112297 Iteration 2 RMS(Cart)= 0.00051467 RMS(Int)= 0.01110846 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.01110846 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01110846 Iteration 1 RMS(Cart)= 0.00695033 RMS(Int)= 0.00472186 Iteration 2 RMS(Cart)= 0.00296033 RMS(Int)= 0.00526709 Iteration 3 RMS(Cart)= 0.00125929 RMS(Int)= 0.00577571 Iteration 4 RMS(Cart)= 0.00053556 RMS(Int)= 0.00602857 Iteration 5 RMS(Cart)= 0.00022774 RMS(Int)= 0.00614171 Iteration 6 RMS(Cart)= 0.00009684 RMS(Int)= 0.00619077 Iteration 7 RMS(Cart)= 0.00004118 RMS(Int)= 0.00621180 Iteration 8 RMS(Cart)= 0.00001751 RMS(Int)= 0.00622077 Iteration 9 RMS(Cart)= 0.00000745 RMS(Int)= 0.00622459 Iteration 10 RMS(Cart)= 0.00000317 RMS(Int)= 0.00622622 Iteration 11 RMS(Cart)= 0.00000135 RMS(Int)= 0.00622691 Iteration 12 RMS(Cart)= 0.00000057 RMS(Int)= 0.00622720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.881746 -0.795319 1.281585 2 6 0 0.013515 0.010794 1.183816 3 6 0 1.198281 0.058892 2.079996 4 6 0 2.468601 0.226481 1.497172 5 6 0 3.550122 0.143154 2.338518 6 6 0 3.404221 -0.070781 3.703834 7 6 0 2.168300 -0.225063 4.293294 8 6 0 1.056545 -0.178248 3.446325 9 1 0 0.064717 -0.333288 3.851048 10 1 0 2.067824 -0.385442 5.358416 11 8 0 4.634229 -0.066232 4.304686 12 6 0 5.589162 -0.047277 3.233527 13 8 0 4.881033 0.284935 2.033154 14 1 0 6.037228 -1.041216 3.130923 15 1 0 6.340623 0.715134 3.433760 16 1 0 2.588606 0.411357 0.436608 17 1 0 -0.032902 0.805099 0.408624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208664 0.000000 3 C 2.386137 1.486312 0.000000 4 C 3.509327 2.484383 1.407651 0.000000 5 C 4.651805 3.722693 2.367507 1.372769 0.000000 6 C 4.976119 4.225403 2.742232 2.415183 1.389655 7 C 4.324160 3.790459 2.433157 2.848222 2.422016 8 C 2.970496 2.498518 1.393980 2.440677 2.747446 9 H 2.776942 2.689822 2.139018 3.410679 3.829202 10 H 5.048615 4.669526 3.420757 3.929921 3.405350 11 O 6.332195 5.576447 4.095197 3.557775 2.254983 12 C 6.800169 5.940752 4.541117 3.581588 2.234948 13 O 5.911127 4.948663 3.689980 2.471947 1.372834 14 H 7.166082 6.417404 5.072484 4.124476 2.866416 15 H 7.686088 6.752085 5.357893 4.356801 3.051822 16 H 3.770066 2.711063 2.181274 1.083225 2.147954 17 H 2.010953 1.110854 2.205929 2.788772 4.123193 6 7 8 9 10 6 C 0.000000 7 C 1.377958 0.000000 8 C 2.364201 1.398409 0.000000 9 H 3.353039 2.152291 1.082386 0.000000 10 H 2.150027 1.081806 2.172949 2.507452 0.000000 11 O 1.368928 2.471065 3.680918 4.599733 2.792611 12 C 2.235108 3.585667 4.539500 5.566204 4.126661 13 O 2.258025 3.567527 4.103450 5.184963 4.406918 14 H 2.864035 4.121385 5.064722 6.057280 4.598689 15 H 3.051730 4.362459 5.359084 6.376544 4.813771 16 H 3.401830 3.931375 3.428300 4.310790 5.013013 17 H 4.841424 4.582268 3.373647 3.627084 5.507348 11 12 13 14 15 11 O 0.000000 12 C 1.435144 0.000000 13 O 2.311729 1.432728 0.000000 14 H 2.072853 1.095082 2.073780 0.000000 15 H 2.069016 1.089063 2.068133 1.807906 0.000000 16 H 4.401669 4.127522 2.796455 4.611106 4.811739 17 H 6.141713 6.349349 5.201579 6.904077 7.055591 16 17 16 H 0.000000 17 H 2.651060 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2649312 0.7045467 0.5918812 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7315310491 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.19D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.023811 0.022197 0.022578 Rot= 0.999996 0.000265 -0.001745 0.002095 Ang= 0.31 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(RB3LYP) = -534.259866927 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001179843 0.001907905 0.001883757 2 6 -0.001659401 0.003616553 0.003056443 3 6 -0.001115691 -0.006664011 -0.003108835 4 6 0.000757007 0.005301116 0.001446682 5 6 0.000037996 0.000150551 -0.000230720 6 6 0.000242572 0.000021459 -0.000062095 7 6 -0.000045996 0.000229979 -0.000216383 8 6 0.000398543 -0.001350673 0.000548160 9 1 -0.000010984 -0.000112205 -0.000322101 10 1 0.000031254 0.000075373 0.000008812 11 8 -0.000364931 -0.000091450 -0.000069806 12 6 0.000070461 0.000211596 -0.000126394 13 8 0.000116923 -0.000025724 0.000190698 14 1 -0.000061502 -0.000005036 0.000022992 15 1 0.000021070 -0.000034230 0.000002870 16 1 -0.000097180 -0.000170866 0.000023576 17 1 0.002859703 -0.003060338 -0.003047658 ------------------------------------------------------------------- Cartesian Forces: Max 0.006664011 RMS 0.001712875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005733908 RMS 0.000973821 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 16 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.01009 0.01761 0.02016 0.02127 Eigenvalues --- 0.02184 0.02251 0.02311 0.02769 0.02999 Eigenvalues --- 0.04342 0.09093 0.09362 0.09673 0.12061 Eigenvalues --- 0.13235 0.14217 0.15723 0.15976 0.16857 Eigenvalues --- 0.18904 0.20836 0.22023 0.22539 0.24334 Eigenvalues --- 0.26848 0.31288 0.32017 0.33040 0.33582 Eigenvalues --- 0.34621 0.35197 0.35563 0.35761 0.35820 Eigenvalues --- 0.37124 0.40907 0.41978 0.43388 0.45925 Eigenvalues --- 0.47694 0.49485 0.52143 0.959021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36368387D-03 EMin= 1.48958622D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02893147 RMS(Int)= 0.00198146 Iteration 2 RMS(Cart)= 0.00177117 RMS(Int)= 0.00046225 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00046224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046224 Iteration 1 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000623 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28404 -0.00025 0.00000 0.00074 0.00074 2.28478 R2 2.80872 -0.00124 0.00000 -0.00810 -0.00810 2.80063 R3 2.09921 -0.00018 0.00000 -0.00019 -0.00019 2.09902 R4 2.66008 0.00085 0.00000 0.00206 0.00208 2.66215 R5 2.63424 0.00024 0.00000 0.00274 0.00276 2.63700 R6 2.59416 -0.00014 0.00000 -0.00106 -0.00107 2.59309 R7 2.04700 -0.00006 0.00000 0.00011 0.00011 2.04711 R8 2.62607 -0.00018 0.00000 -0.00061 -0.00062 2.62544 R9 2.59428 0.00007 0.00000 0.00073 0.00073 2.59501 R10 2.60396 -0.00005 0.00000 0.00093 0.00091 2.60488 R11 2.58690 -0.00031 0.00000 -0.00228 -0.00228 2.58462 R12 2.64261 -0.00014 0.00000 -0.00211 -0.00211 2.64050 R13 2.04432 -0.00001 0.00000 0.00000 0.00000 2.04432 R14 2.04541 -0.00009 0.00000 -0.00011 -0.00011 2.04530 R15 2.71203 0.00003 0.00000 0.00118 0.00118 2.71321 R16 2.70746 -0.00012 0.00000 -0.00047 -0.00047 2.70699 R17 2.06941 -0.00002 0.00000 -0.00027 -0.00027 2.06914 R18 2.05803 -0.00001 0.00000 -0.00003 -0.00003 2.05800 A1 2.16909 0.00001 0.00000 0.00535 0.00290 2.17200 A2 2.09716 0.00034 0.00000 0.00319 0.00073 2.09789 A3 2.01632 -0.00028 0.00000 -0.00429 -0.00674 2.00958 A4 2.06412 0.00162 0.00000 0.00041 0.00022 2.06434 A5 2.09953 -0.00085 0.00000 0.00081 0.00062 2.10015 A6 2.11512 -0.00062 0.00000 -0.00420 -0.00432 2.11080 A7 2.03755 0.00041 0.00000 0.00256 0.00259 2.04014 A8 2.12430 -0.00031 0.00000 -0.00313 -0.00315 2.12115 A9 2.12133 -0.00010 0.00000 0.00058 0.00056 2.12189 A10 2.12796 -0.00019 0.00000 -0.00052 -0.00052 2.12743 A11 2.24105 0.00022 0.00000 0.00093 0.00093 2.24198 A12 1.91370 -0.00004 0.00000 -0.00040 -0.00040 1.91329 A13 2.13139 0.00008 0.00000 0.00007 0.00005 2.13144 A14 1.91387 0.00008 0.00000 0.00095 0.00095 1.91482 A15 2.23764 -0.00016 0.00000 -0.00095 -0.00093 2.23671 A16 2.03782 0.00020 0.00000 -0.00018 -0.00019 2.03763 A17 2.11892 -0.00014 0.00000 -0.00095 -0.00094 2.11797 A18 2.12639 -0.00007 0.00000 0.00112 0.00112 2.12752 A19 2.11591 0.00012 0.00000 0.00211 0.00214 2.11805 A20 2.07606 -0.00036 0.00000 -0.00457 -0.00458 2.07148 A21 2.09120 0.00023 0.00000 0.00246 0.00245 2.09365 A22 1.84451 0.00004 0.00000 0.00070 0.00069 1.84520 A23 1.87499 -0.00006 0.00000 -0.00023 -0.00024 1.87475 A24 1.90731 -0.00004 0.00000 -0.00130 -0.00130 1.90601 A25 1.90831 0.00003 0.00000 -0.00006 -0.00005 1.90826 A26 1.91154 0.00001 0.00000 0.00049 0.00050 1.91203 A27 1.91002 0.00005 0.00000 0.00071 0.00071 1.91073 A28 1.95013 0.00001 0.00000 0.00036 0.00036 1.95049 A29 1.84300 -0.00001 0.00000 0.00061 0.00060 1.84360 D1 2.35619 0.00360 0.00000 0.00000 0.00000 2.35620 D2 -0.68575 0.00191 0.00000 0.03375 0.03382 -0.65193 D3 -0.82309 0.00573 0.00000 0.13066 0.13053 -0.69256 D4 2.41815 0.00404 0.00000 0.16441 0.16435 2.58250 D5 -3.03982 -0.00112 0.00000 0.01911 0.01909 -3.02073 D6 0.10085 -0.00114 0.00000 0.02207 0.02206 0.12291 D7 0.00119 0.00057 0.00000 -0.01466 -0.01465 -0.01345 D8 -3.14132 0.00055 0.00000 -0.01170 -0.01168 3.13018 D9 3.06725 0.00127 0.00000 -0.01955 -0.01955 3.04770 D10 -0.06866 0.00126 0.00000 -0.02169 -0.02169 -0.09035 D11 0.02826 -0.00060 0.00000 0.01492 0.01491 0.04317 D12 -3.10765 -0.00061 0.00000 0.01278 0.01277 -3.09488 D13 -0.02062 -0.00023 0.00000 0.00620 0.00622 -0.01441 D14 -3.12532 -0.00012 0.00000 0.00593 0.00594 -3.11938 D15 3.12189 -0.00021 0.00000 0.00325 0.00326 3.12514 D16 0.01719 -0.00010 0.00000 0.00298 0.00298 0.02017 D17 0.01130 -0.00009 0.00000 0.00247 0.00248 0.01378 D18 -3.10702 0.00005 0.00000 -0.00062 -0.00062 -3.10764 D19 3.12219 -0.00018 0.00000 0.00273 0.00274 3.12493 D20 0.00387 -0.00004 0.00000 -0.00037 -0.00037 0.00350 D21 -3.02802 -0.00007 0.00000 -0.00285 -0.00285 -3.03086 D22 0.14683 0.00003 0.00000 -0.00308 -0.00309 0.14374 D23 0.01774 0.00009 0.00000 -0.00279 -0.00279 0.01494 D24 -3.13538 0.00024 0.00000 -0.00383 -0.00384 -3.13922 D25 3.13144 -0.00007 0.00000 0.00095 0.00095 3.13239 D26 -0.02167 0.00008 0.00000 -0.00009 -0.00010 -0.02177 D27 -0.15263 0.00004 0.00000 0.00374 0.00374 -0.14889 D28 3.01404 0.00019 0.00000 0.00038 0.00038 3.01442 D29 -0.03688 0.00024 0.00000 -0.00584 -0.00586 -0.04274 D30 3.09898 0.00025 0.00000 -0.00370 -0.00371 3.09527 D31 3.11629 0.00009 0.00000 -0.00478 -0.00479 3.11150 D32 -0.03103 0.00010 0.00000 -0.00264 -0.00264 -0.03367 D33 0.24098 -0.00002 0.00000 -0.00568 -0.00568 0.23530 D34 -1.83150 0.00003 0.00000 -0.00542 -0.00542 -1.83692 D35 2.31220 0.00002 0.00000 -0.00499 -0.00500 2.30720 D36 -0.23834 0.00001 0.00000 0.00550 0.00550 -0.23284 D37 1.83142 -0.00007 0.00000 0.00408 0.00408 1.83550 D38 -2.30845 -0.00002 0.00000 0.00531 0.00531 -2.30314 Item Value Threshold Converged? Maximum Force 0.005264 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.146711 0.001800 NO RMS Displacement 0.029005 0.001200 NO Predicted change in Energy=-7.155304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.889640 -0.778295 1.304620 2 6 0 0.007176 0.025646 1.198711 3 6 0 1.188747 0.085859 2.091277 4 6 0 2.459964 0.246365 1.505765 5 6 0 3.544457 0.152090 2.341189 6 6 0 3.403181 -0.073384 3.704797 7 6 0 2.168789 -0.231637 4.297530 8 6 0 1.054916 -0.173073 3.455935 9 1 0 0.063555 -0.333524 3.859530 10 1 0 2.073159 -0.404534 5.361140 11 8 0 4.633939 -0.079308 4.301336 12 6 0 5.586792 -0.049497 3.227740 13 8 0 4.875173 0.291726 2.032264 14 1 0 6.035280 -1.042163 3.116509 15 1 0 6.337754 0.711998 3.433175 16 1 0 2.575452 0.437249 0.445705 17 1 0 0.029663 0.727463 0.338063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209056 0.000000 3 C 2.384383 1.482028 0.000000 4 C 3.508594 2.481767 1.408751 0.000000 5 C 4.647720 3.719354 2.369855 1.372205 0.000000 6 C 4.968507 4.221744 2.744545 2.414051 1.389325 7 C 4.313969 3.787009 2.434921 2.847318 2.422184 8 C 2.962389 2.496458 1.395439 2.439929 2.747035 9 H 2.762964 2.685542 2.137442 3.408704 3.828558 10 H 5.037184 4.666813 3.422671 3.929021 3.405092 11 O 6.322880 5.571735 4.096461 3.556325 2.254483 12 C 6.795124 5.937568 4.544522 3.581869 2.235564 13 O 5.908255 4.946008 3.692641 2.472345 1.373222 14 H 7.162896 6.415309 5.080592 4.127672 2.869069 15 H 7.680295 6.748342 5.357706 4.355339 3.050973 16 H 3.771225 2.707854 2.180443 1.083283 2.147824 17 H 2.011630 1.110751 2.197473 2.738859 4.086238 6 7 8 9 10 6 C 0.000000 7 C 1.378441 0.000000 8 C 2.363519 1.397292 0.000000 9 H 3.353314 2.152727 1.082326 0.000000 10 H 2.149904 1.081806 2.172602 2.509658 0.000000 11 O 1.367720 2.469855 3.678709 4.598720 2.790439 12 C 2.235243 3.586136 4.539300 5.566505 4.125902 13 O 2.257749 3.567891 4.103320 5.184738 4.406526 14 H 2.865756 4.123289 5.067006 6.059352 4.598189 15 H 3.049970 4.360943 5.356514 6.374987 4.811492 16 H 3.401112 3.930565 3.427245 4.307891 5.012225 17 H 4.832896 4.601425 3.403415 3.677985 5.539729 11 12 13 14 15 11 O 0.000000 12 C 1.435767 0.000000 13 O 2.311828 1.432479 0.000000 14 H 2.072356 1.094942 2.073811 0.000000 15 H 2.069506 1.089046 2.068411 1.807996 0.000000 16 H 4.401147 4.128536 2.797689 4.614354 4.812004 17 H 6.128440 6.311544 5.151616 6.849728 7.026519 16 17 16 H 0.000000 17 H 2.564538 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2623356 0.7057929 0.5925741 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.9135119878 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.19D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.021940 0.040393 0.024640 Rot= 0.999996 -0.002355 -0.001543 0.000716 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.260554700 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003894198 0.004945556 0.004684145 2 6 0.005291621 -0.004395232 -0.006660619 3 6 -0.000733883 -0.006770649 0.001482600 4 6 -0.000689650 0.006259302 0.000516841 5 6 0.000139609 0.000039517 0.000043814 6 6 -0.000039871 0.000005498 -0.000032379 7 6 -0.000025685 0.000020141 -0.000049698 8 6 0.000045715 -0.000012298 0.000057758 9 1 -0.000001960 0.000002049 0.000009573 10 1 -0.000007756 -0.000020331 -0.000000585 11 8 0.000041868 -0.000031988 0.000050864 12 6 -0.000170438 0.000048309 -0.000055879 13 8 0.000045569 -0.000038102 0.000042726 14 1 0.000024086 -0.000003509 -0.000014830 15 1 0.000023498 0.000004664 -0.000022275 16 1 0.000021215 -0.000031331 0.000003622 17 1 -0.000069739 -0.000021594 -0.000055679 ------------------------------------------------------------------- Cartesian Forces: Max 0.006770649 RMS 0.002177604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008497226 RMS 0.001216422 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 16 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.88D-04 DEPred=-7.16D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.5968D+00 6.5903D-01 Trust test= 9.61D-01 RLast= 2.20D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.01054 0.01761 0.02016 0.02128 Eigenvalues --- 0.02184 0.02251 0.02311 0.02770 0.03003 Eigenvalues --- 0.04406 0.09094 0.09365 0.09669 0.12060 Eigenvalues --- 0.13196 0.14207 0.15706 0.15970 0.16858 Eigenvalues --- 0.18907 0.20845 0.21998 0.22527 0.24334 Eigenvalues --- 0.26852 0.31295 0.32023 0.33038 0.33589 Eigenvalues --- 0.34621 0.35197 0.35564 0.35761 0.35820 Eigenvalues --- 0.37131 0.40901 0.41973 0.43395 0.45923 Eigenvalues --- 0.47694 0.49484 0.52143 0.959031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.58439624D-07 EMin= 1.48721073D-03 Quartic linear search produced a step of 0.00202. Iteration 1 RMS(Cart)= 0.00134649 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28478 0.00001 0.00000 -0.00001 -0.00001 2.28478 R2 2.80063 0.00014 -0.00002 0.00044 0.00042 2.80105 R3 2.09902 0.00003 -0.00000 0.00005 0.00005 2.09906 R4 2.66215 -0.00010 0.00000 -0.00024 -0.00024 2.66192 R5 2.63700 -0.00002 0.00001 0.00022 0.00023 2.63723 R6 2.59309 0.00005 -0.00000 0.00013 0.00013 2.59322 R7 2.04711 -0.00001 0.00000 0.00000 0.00000 2.04711 R8 2.62544 0.00003 -0.00000 -0.00016 -0.00016 2.62528 R9 2.59501 -0.00005 0.00000 -0.00015 -0.00015 2.59486 R10 2.60488 0.00005 0.00000 0.00000 0.00000 2.60488 R11 2.58462 0.00002 -0.00000 0.00006 0.00006 2.58468 R12 2.64050 -0.00005 -0.00000 -0.00016 -0.00016 2.64034 R13 2.04432 0.00000 0.00000 0.00002 0.00002 2.04434 R14 2.04530 0.00001 -0.00000 0.00001 0.00000 2.04531 R15 2.71321 0.00000 0.00000 0.00009 0.00009 2.71330 R16 2.70699 -0.00009 -0.00000 -0.00027 -0.00027 2.70672 R17 2.06914 0.00001 -0.00000 -0.00001 -0.00001 2.06913 R18 2.05800 0.00002 -0.00000 0.00013 0.00013 2.05813 A1 2.17200 0.00028 0.00001 0.00026 0.00026 2.17226 A2 2.09789 0.00007 0.00000 -0.00063 -0.00063 2.09725 A3 2.00958 0.00025 -0.00001 0.00038 0.00037 2.00995 A4 2.06434 0.00016 0.00000 0.00098 0.00098 2.06531 A5 2.10015 -0.00010 0.00000 -0.00066 -0.00066 2.09949 A6 2.11080 0.00020 -0.00001 -0.00035 -0.00036 2.11045 A7 2.04014 -0.00008 0.00001 0.00030 0.00031 2.04045 A8 2.12115 0.00006 -0.00001 0.00011 0.00010 2.12125 A9 2.12189 0.00002 0.00000 -0.00041 -0.00041 2.12148 A10 2.12743 -0.00005 -0.00000 -0.00008 -0.00008 2.12735 A11 2.24198 0.00001 0.00000 -0.00010 -0.00010 2.24188 A12 1.91329 0.00004 -0.00000 0.00021 0.00021 1.91350 A13 2.13144 0.00004 0.00000 -0.00008 -0.00008 2.13136 A14 1.91482 -0.00003 0.00000 0.00008 0.00008 1.91490 A15 2.23671 -0.00001 -0.00000 0.00002 0.00002 2.23673 A16 2.03763 0.00002 -0.00000 0.00008 0.00008 2.03771 A17 2.11797 0.00001 -0.00000 -0.00001 -0.00001 2.11796 A18 2.12752 -0.00002 0.00000 -0.00007 -0.00007 2.12744 A19 2.11805 -0.00011 0.00000 0.00014 0.00014 2.11819 A20 2.07148 0.00006 -0.00001 -0.00001 -0.00002 2.07146 A21 2.09365 0.00005 0.00000 -0.00013 -0.00013 2.09353 A22 1.84520 -0.00004 0.00000 0.00009 0.00009 1.84529 A23 1.87475 0.00006 -0.00000 0.00041 0.00041 1.87516 A24 1.90601 0.00003 -0.00000 0.00008 0.00007 1.90608 A25 1.90826 -0.00001 -0.00000 0.00009 0.00009 1.90835 A26 1.91203 -0.00001 0.00000 -0.00002 -0.00002 1.91202 A27 1.91073 -0.00004 0.00000 -0.00018 -0.00018 1.91055 A28 1.95049 -0.00002 0.00000 -0.00034 -0.00034 1.95015 A29 1.84360 -0.00003 0.00000 0.00020 0.00020 1.84380 D1 2.35620 0.00850 0.00000 0.00000 -0.00000 2.35620 D2 -0.65193 0.00628 0.00007 0.00026 0.00033 -0.65160 D3 -0.69256 0.00112 0.00026 -0.00018 0.00009 -0.69247 D4 2.58250 -0.00109 0.00033 0.00009 0.00042 2.58292 D5 -3.02073 -0.00118 0.00004 -0.00029 -0.00025 -3.02098 D6 0.12291 -0.00134 0.00004 -0.00075 -0.00071 0.12220 D7 -0.01345 0.00103 -0.00003 -0.00057 -0.00060 -0.01406 D8 3.13018 0.00086 -0.00002 -0.00104 -0.00106 3.12912 D9 3.04770 0.00120 -0.00004 -0.00011 -0.00015 3.04756 D10 -0.09035 0.00136 -0.00004 0.00010 0.00005 -0.09030 D11 0.04317 -0.00107 0.00003 0.00006 0.00009 0.04326 D12 -3.09488 -0.00092 0.00003 0.00026 0.00029 -3.09459 D13 -0.01441 -0.00043 0.00001 0.00069 0.00071 -0.01370 D14 -3.11938 -0.00033 0.00001 -0.00040 -0.00039 -3.11977 D15 3.12514 -0.00027 0.00001 0.00116 0.00117 3.12631 D16 0.02017 -0.00016 0.00001 0.00006 0.00007 0.02024 D17 0.01378 -0.00016 0.00001 -0.00029 -0.00029 0.01349 D18 -3.10764 0.00004 -0.00000 -0.00085 -0.00085 -3.10849 D19 3.12493 -0.00025 0.00001 0.00061 0.00062 3.12555 D20 0.00350 -0.00005 -0.00000 0.00006 0.00006 0.00356 D21 -3.03086 -0.00004 -0.00001 -0.00123 -0.00124 -3.03210 D22 0.14374 0.00006 -0.00001 -0.00222 -0.00222 0.14152 D23 0.01494 0.00016 -0.00001 -0.00024 -0.00025 0.01470 D24 -3.13922 0.00032 -0.00001 -0.00057 -0.00058 -3.13979 D25 3.13239 -0.00007 0.00000 0.00042 0.00042 3.13282 D26 -0.02177 0.00008 -0.00000 0.00009 0.00009 -0.02167 D27 -0.14889 0.00003 0.00001 0.00214 0.00215 -0.14674 D28 3.01442 0.00024 0.00000 0.00155 0.00155 3.01597 D29 -0.04274 0.00045 -0.00001 0.00034 0.00033 -0.04240 D30 3.09527 0.00030 -0.00001 0.00014 0.00013 3.09540 D31 3.11150 0.00029 -0.00001 0.00067 0.00066 3.11216 D32 -0.03367 0.00014 -0.00001 0.00046 0.00046 -0.03322 D33 0.23530 0.00002 -0.00001 -0.00346 -0.00347 0.23183 D34 -1.83692 -0.00001 -0.00001 -0.00371 -0.00373 -1.84064 D35 2.30720 -0.00000 -0.00001 -0.00339 -0.00340 2.30380 D36 -0.23284 -0.00005 0.00001 0.00348 0.00349 -0.22934 D37 1.83550 0.00001 0.00001 0.00380 0.00381 1.83930 D38 -2.30314 -0.00005 0.00001 0.00324 0.00325 -2.29989 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005927 0.001800 NO RMS Displacement 0.001346 0.001200 NO Predicted change in Energy=-4.080352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.890874 -0.776874 1.305525 2 6 0 0.006465 0.026392 1.198969 3 6 0 1.188856 0.086267 2.090842 4 6 0 2.460230 0.245811 1.505708 5 6 0 3.544718 0.151441 2.341238 6 6 0 3.403243 -0.074094 3.704728 7 6 0 2.168688 -0.231972 4.297225 8 6 0 1.054969 -0.172653 3.455621 9 1 0 0.063548 -0.332688 3.859242 10 1 0 2.072846 -0.405460 5.360730 11 8 0 4.633974 -0.081215 4.301382 12 6 0 5.587056 -0.049124 3.227990 13 8 0 4.875418 0.289899 2.032073 14 1 0 6.038416 -1.040529 3.117199 15 1 0 6.336087 0.714371 3.433420 16 1 0 2.576279 0.435703 0.445530 17 1 0 0.028439 0.727705 0.337863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209053 0.000000 3 C 2.384746 1.482253 0.000000 4 C 3.509395 2.482579 1.408626 0.000000 5 C 4.648543 3.720169 2.370028 1.372272 0.000000 6 C 4.968855 4.222207 2.744786 2.413980 1.389239 7 C 4.313712 3.786972 2.435051 2.847075 2.422055 8 C 2.962144 2.496289 1.395559 2.439678 2.746951 9 H 2.762190 2.685005 2.137541 3.408499 3.828480 10 H 5.036494 4.666550 3.422777 3.928793 3.404978 11 O 6.323214 5.572287 4.096751 3.556389 2.254500 12 C 6.796255 5.938488 4.544843 3.581939 2.235554 13 O 5.908976 4.946737 3.692649 2.472274 1.373141 14 H 7.167060 6.418907 5.083435 4.129769 2.870791 15 H 7.679890 6.747608 5.356400 4.354066 3.049835 16 H 3.772412 2.709087 2.180390 1.083285 2.147648 17 H 2.011285 1.110777 2.197941 2.740381 4.087764 6 7 8 9 10 6 C 0.000000 7 C 1.378443 0.000000 8 C 2.363506 1.397207 0.000000 9 H 3.353253 2.152576 1.082329 0.000000 10 H 2.149908 1.081817 2.172491 2.509390 0.000000 11 O 1.367751 2.469894 3.678716 4.598642 2.790471 12 C 2.235384 3.586355 4.539482 5.566689 4.126164 13 O 2.257779 3.567864 4.103203 5.184617 4.406574 14 H 2.867634 4.125654 5.069762 6.062237 4.600271 15 H 3.049075 4.359924 5.355139 6.373570 4.810797 16 H 3.400902 3.930328 3.427117 4.307862 5.012005 17 H 4.834042 4.601977 3.403648 3.677741 5.540113 11 12 13 14 15 11 O 0.000000 12 C 1.435815 0.000000 13 O 2.312095 1.432336 0.000000 14 H 2.072446 1.094936 2.073669 0.000000 15 H 2.069663 1.089116 2.068213 1.807838 0.000000 16 H 4.401012 4.128186 2.797216 4.615569 4.810541 17 H 6.129827 6.313044 5.153176 6.853553 7.026313 16 17 16 H 0.000000 17 H 2.566778 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2632613 0.7056451 0.5924665 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8977780191 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.19D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000484 0.001210 0.000425 Rot= 1.000000 -0.000006 -0.000038 0.000161 Ang= -0.02 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(RB3LYP) = -534.260555126 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003848965 0.004920310 0.004765811 2 6 0.005371061 -0.004354026 -0.006771770 3 6 -0.000896857 -0.006858424 0.001636981 4 6 -0.000620970 0.006278641 0.000392438 5 6 0.000019864 0.000006675 -0.000001007 6 6 -0.000005121 0.000008644 -0.000002771 7 6 -0.000002090 0.000007919 -0.000002768 8 6 0.000002468 -0.000002608 -0.000000606 9 1 -0.000003660 0.000005710 0.000003129 10 1 -0.000004821 -0.000004886 -0.000003533 11 8 0.000005471 -0.000006804 -0.000010775 12 6 -0.000007324 0.000013409 -0.000005728 13 8 -0.000012435 -0.000009302 0.000014763 14 1 0.000002431 -0.000001641 -0.000000481 15 1 0.000009109 -0.000002518 0.000002849 16 1 0.000002627 -0.000003753 -0.000001284 17 1 -0.000010788 0.000002654 -0.000015248 ------------------------------------------------------------------- Cartesian Forces: Max 0.006858424 RMS 0.002195739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008508965 RMS 0.001217425 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 16 out of 41 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 1 2 3 DE= -4.27D-07 DEPred=-4.08D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.93D-03 DXMaxT set to 9.49D-01 ITU= 0 1 0 Eigenvalues --- 0.00146 0.01056 0.01701 0.02012 0.02130 Eigenvalues --- 0.02195 0.02249 0.02317 0.02771 0.03003 Eigenvalues --- 0.04413 0.08993 0.09365 0.09655 0.12091 Eigenvalues --- 0.13219 0.14100 0.15720 0.16061 0.16491 Eigenvalues --- 0.18924 0.21090 0.21918 0.22542 0.24324 Eigenvalues --- 0.26859 0.31552 0.32488 0.32933 0.33717 Eigenvalues --- 0.34630 0.35199 0.35550 0.35761 0.35822 Eigenvalues --- 0.37049 0.40931 0.41971 0.43405 0.45889 Eigenvalues --- 0.47727 0.49480 0.52164 0.958931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.34775629D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07478 -0.07478 Iteration 1 RMS(Cart)= 0.00010819 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28478 0.00001 -0.00000 0.00001 0.00001 2.28479 R2 2.80105 -0.00001 0.00003 -0.00006 -0.00003 2.80102 R3 2.09906 0.00001 0.00000 0.00003 0.00003 2.09910 R4 2.66192 -0.00006 -0.00002 0.00001 -0.00001 2.66191 R5 2.63723 -0.00007 0.00002 -0.00003 -0.00001 2.63721 R6 2.59322 0.00001 0.00001 -0.00000 0.00001 2.59323 R7 2.04711 0.00000 0.00000 0.00001 0.00001 2.04712 R8 2.62528 0.00005 -0.00001 0.00000 -0.00001 2.62527 R9 2.59486 -0.00001 -0.00001 -0.00003 -0.00004 2.59482 R10 2.60488 0.00007 0.00000 0.00000 0.00000 2.60488 R11 2.58468 0.00000 0.00000 0.00001 0.00002 2.58469 R12 2.64034 -0.00001 -0.00001 0.00000 -0.00001 2.64033 R13 2.04434 -0.00000 0.00000 -0.00001 -0.00001 2.04433 R14 2.04531 0.00000 0.00000 0.00001 0.00001 2.04532 R15 2.71330 -0.00001 0.00001 -0.00002 -0.00001 2.71329 R16 2.70672 0.00000 -0.00002 -0.00001 -0.00003 2.70669 R17 2.06913 0.00000 -0.00000 0.00001 0.00001 2.06914 R18 2.05813 0.00001 0.00001 0.00001 0.00002 2.05815 A1 2.17226 0.00019 0.00002 -0.00006 -0.00004 2.17221 A2 2.09725 0.00019 -0.00005 -0.00001 -0.00006 2.09720 A3 2.00995 0.00022 0.00003 0.00007 0.00010 2.01005 A4 2.06531 0.00000 0.00007 -0.00004 0.00003 2.06534 A5 2.09949 -0.00001 -0.00005 0.00005 -0.00000 2.09949 A6 2.11045 0.00028 -0.00003 0.00003 -0.00000 2.11045 A7 2.04045 -0.00014 0.00002 -0.00000 0.00002 2.04047 A8 2.12125 0.00007 0.00001 0.00000 0.00001 2.12127 A9 2.12148 0.00007 -0.00003 -0.00000 -0.00003 2.12145 A10 2.12735 -0.00002 -0.00001 -0.00002 -0.00002 2.12733 A11 2.24188 0.00002 -0.00001 0.00002 0.00002 2.24190 A12 1.91350 0.00000 0.00002 -0.00000 0.00001 1.91351 A13 2.13136 0.00005 -0.00001 0.00001 0.00000 2.13136 A14 1.91490 -0.00003 0.00001 -0.00002 -0.00002 1.91488 A15 2.23673 -0.00003 0.00000 0.00002 0.00002 2.23675 A16 2.03771 -0.00000 0.00001 0.00001 0.00002 2.03772 A17 2.11796 0.00001 -0.00000 0.00004 0.00003 2.11800 A18 2.12744 -0.00001 -0.00001 -0.00005 -0.00005 2.12739 A19 2.11819 -0.00014 0.00001 -0.00002 -0.00001 2.11818 A20 2.07146 0.00007 -0.00000 0.00002 0.00002 2.07148 A21 2.09353 0.00007 -0.00001 0.00000 -0.00001 2.09352 A22 1.84529 0.00002 0.00001 0.00003 0.00004 1.84533 A23 1.87516 -0.00001 0.00003 -0.00003 -0.00000 1.87515 A24 1.90608 0.00003 0.00001 -0.00001 -0.00001 1.90608 A25 1.90835 -0.00002 0.00001 0.00002 0.00002 1.90837 A26 1.91202 0.00001 -0.00000 -0.00001 -0.00001 1.91201 A27 1.91055 -0.00000 -0.00001 0.00008 0.00006 1.91062 A28 1.95015 -0.00000 -0.00003 -0.00004 -0.00007 1.95008 A29 1.84380 0.00001 0.00001 0.00003 0.00005 1.84385 D1 2.35620 0.00851 -0.00000 0.00000 0.00000 2.35620 D2 -0.65160 0.00628 0.00002 -0.00022 -0.00020 -0.65180 D3 -0.69247 0.00112 0.00001 0.00001 0.00002 -0.69246 D4 2.58292 -0.00111 0.00003 -0.00021 -0.00018 2.58273 D5 -3.02098 -0.00119 -0.00002 -0.00016 -0.00018 -3.02116 D6 0.12220 -0.00134 -0.00005 -0.00021 -0.00027 0.12193 D7 -0.01406 0.00104 -0.00005 0.00006 0.00002 -0.01404 D8 3.12912 0.00088 -0.00008 0.00001 -0.00007 3.12905 D9 3.04756 0.00120 -0.00001 0.00012 0.00010 3.04766 D10 -0.09030 0.00135 0.00000 0.00004 0.00004 -0.09025 D11 0.04326 -0.00107 0.00001 -0.00011 -0.00010 0.04316 D12 -3.09459 -0.00092 0.00002 -0.00018 -0.00016 -3.09476 D13 -0.01370 -0.00045 0.00005 0.00002 0.00007 -0.01363 D14 -3.11977 -0.00032 -0.00003 -0.00004 -0.00007 -3.11984 D15 3.12631 -0.00029 0.00009 0.00007 0.00015 3.12646 D16 0.02024 -0.00017 0.00001 0.00001 0.00002 0.02025 D17 0.01349 -0.00015 -0.00002 -0.00006 -0.00008 0.01341 D18 -3.10849 0.00005 -0.00006 -0.00015 -0.00022 -3.10871 D19 3.12555 -0.00026 0.00005 -0.00001 0.00004 3.12559 D20 0.00356 -0.00006 0.00000 -0.00010 -0.00010 0.00346 D21 -3.03210 -0.00004 -0.00009 0.00012 0.00003 -3.03207 D22 0.14152 0.00007 -0.00017 0.00007 -0.00010 0.14142 D23 0.01470 0.00017 -0.00002 0.00001 -0.00001 0.01469 D24 -3.13979 0.00032 -0.00004 -0.00009 -0.00013 -3.13992 D25 3.13282 -0.00007 0.00003 0.00013 0.00016 3.13297 D26 -0.02167 0.00009 0.00001 0.00003 0.00003 -0.02164 D27 -0.14674 0.00002 0.00016 0.00009 0.00025 -0.14649 D28 3.01597 0.00023 0.00012 -0.00001 0.00010 3.01607 D29 -0.04240 0.00044 0.00002 0.00007 0.00009 -0.04231 D30 3.09540 0.00030 0.00001 0.00014 0.00015 3.09556 D31 3.11216 0.00028 0.00005 0.00017 0.00022 3.11238 D32 -0.03322 0.00014 0.00003 0.00024 0.00028 -0.03294 D33 0.23183 0.00003 -0.00026 -0.00005 -0.00031 0.23152 D34 -1.84064 0.00000 -0.00028 -0.00002 -0.00029 -1.84093 D35 2.30380 0.00000 -0.00025 0.00003 -0.00022 2.30357 D36 -0.22934 -0.00006 0.00026 -0.00001 0.00025 -0.22909 D37 1.83930 -0.00002 0.00028 -0.00005 0.00024 1.83954 D38 -2.29989 -0.00002 0.00024 -0.00006 0.00019 -2.29970 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-2.176797D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2091 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4823 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4086 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3956 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.3723 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0833 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3892 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3731 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3784 -DE/DX = 0.0001 ! ! R11 R(6,11) 1.3678 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3972 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4358 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4323 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0891 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.4611 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.1638 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 115.1615 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 118.3337 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.2919 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9196 -DE/DX = 0.0003 ! ! A7 A(3,4,5) 116.9091 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.5389 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 121.552 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 121.8883 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.4505 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6356 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.118 -DE/DX = 0.0001 ! ! A14 A(5,6,11) 109.7158 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.1551 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.7519 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.3503 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.8935 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3635 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 118.6859 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.9502 -DE/DX = 0.0001 ! ! A22 A(6,11,12) 105.7273 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4385 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.2104 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3402 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.5505 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4666 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7353 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.642 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 135.0001 -DE/DX = 0.0085 ! ! D2 D(1,2,3,8) -37.334 -DE/DX = 0.0063 ! ! D3 D(17,2,3,4) -39.6758 -DE/DX = 0.0011 ! ! D4 D(17,2,3,8) 147.9901 -DE/DX = -0.0011 ! ! D5 D(2,3,4,5) -173.0893 -DE/DX = -0.0012 ! ! D6 D(2,3,4,16) 7.0014 -DE/DX = -0.0013 ! ! D7 D(8,3,4,5) -0.8054 -DE/DX = 0.001 ! ! D8 D(8,3,4,16) 179.2853 -DE/DX = 0.0009 ! ! D9 D(2,3,8,7) 174.6121 -DE/DX = 0.0012 ! ! D10 D(2,3,8,9) -5.1737 -DE/DX = 0.0013 ! ! D11 D(4,3,8,7) 2.4787 -DE/DX = -0.0011 ! ! D12 D(4,3,8,9) -177.3071 -DE/DX = -0.0009 ! ! D13 D(3,4,5,6) -0.785 -DE/DX = -0.0004 ! ! D14 D(3,4,5,13) -178.7497 -DE/DX = -0.0003 ! ! D15 D(16,4,5,6) 179.1243 -DE/DX = -0.0003 ! ! D16 D(16,4,5,13) 1.1596 -DE/DX = -0.0002 ! ! D17 D(4,5,6,7) 0.773 -DE/DX = -0.0002 ! ! D18 D(4,5,6,11) -178.1036 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 179.0807 -DE/DX = -0.0003 ! ! D20 D(13,5,6,11) 0.2041 -DE/DX = -0.0001 ! ! D21 D(4,5,13,12) -173.7266 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 8.1082 -DE/DX = 0.0001 ! ! D23 D(5,6,7,8) 0.842 -DE/DX = 0.0002 ! ! D24 D(5,6,7,10) -179.8969 -DE/DX = 0.0003 ! ! D25 D(11,6,7,8) 179.4971 -DE/DX = -0.0001 ! ! D26 D(11,6,7,10) -1.2419 -DE/DX = 0.0001 ! ! D27 D(5,6,11,12) -8.4076 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 172.8024 -DE/DX = 0.0002 ! ! D29 D(6,7,8,3) -2.4296 -DE/DX = 0.0004 ! ! D30 D(6,7,8,9) 177.3536 -DE/DX = 0.0003 ! ! D31 D(10,7,8,3) 178.3137 -DE/DX = 0.0003 ! ! D32 D(10,7,8,9) -1.9031 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 13.2828 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -105.461 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 131.9978 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -13.1403 -DE/DX = -0.0001 ! ! D37 D(14,12,13,5) 105.3844 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -131.7739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01637644 RMS(Int)= 0.01112232 Iteration 2 RMS(Cart)= 0.00052082 RMS(Int)= 0.01110755 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.01110755 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01110755 Iteration 1 RMS(Cart)= 0.00697640 RMS(Int)= 0.00472101 Iteration 2 RMS(Cart)= 0.00297019 RMS(Int)= 0.00526615 Iteration 3 RMS(Cart)= 0.00126327 RMS(Int)= 0.00577464 Iteration 4 RMS(Cart)= 0.00053720 RMS(Int)= 0.00602741 Iteration 5 RMS(Cart)= 0.00022843 RMS(Int)= 0.00614052 Iteration 6 RMS(Cart)= 0.00009713 RMS(Int)= 0.00618956 Iteration 7 RMS(Cart)= 0.00004130 RMS(Int)= 0.00621058 Iteration 8 RMS(Cart)= 0.00001756 RMS(Int)= 0.00621954 Iteration 9 RMS(Cart)= 0.00000747 RMS(Int)= 0.00622336 Iteration 10 RMS(Cart)= 0.00000318 RMS(Int)= 0.00622499 Iteration 11 RMS(Cart)= 0.00000135 RMS(Int)= 0.00622568 Iteration 12 RMS(Cart)= 0.00000057 RMS(Int)= 0.00622597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.953200 -0.691602 1.363955 2 6 0 0.014728 0.011985 1.186902 3 6 0 1.197394 0.053405 2.079447 4 6 0 2.467551 0.231354 1.498184 5 6 0 3.549539 0.145602 2.337999 6 6 0 3.403935 -0.079135 3.701692 7 6 0 2.167887 -0.241528 4.291029 8 6 0 1.056712 -0.191483 3.445580 9 1 0 0.063934 -0.350120 3.846421 10 1 0 2.069235 -0.408880 5.355258 11 8 0 4.632374 -0.076055 4.303071 12 6 0 5.589664 -0.037608 3.233687 13 8 0 4.880332 0.295031 2.034512 14 1 0 6.049703 -1.025320 3.125571 15 1 0 6.331512 0.732175 3.441779 16 1 0 2.584927 0.425286 0.438880 17 1 0 0.042130 0.719870 0.331320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209657 0.000000 3 C 2.385795 1.482245 0.000000 4 C 3.545618 2.482208 1.408131 0.000000 5 C 4.682342 3.719914 2.368108 1.372348 0.000000 6 C 4.982445 4.221278 2.741910 2.414262 1.389735 7 C 4.302501 3.786286 2.433092 2.848402 2.423460 8 C 2.936500 2.495748 1.395020 2.441640 2.748553 9 H 2.704405 2.684508 2.137700 3.410235 3.830212 10 H 5.014534 4.666190 3.421221 3.930086 3.406259 11 O 6.341604 5.571437 4.093941 3.556452 2.254589 12 C 6.836130 5.938998 4.542311 3.582164 2.235606 13 O 5.954258 4.946985 3.691130 2.472492 1.373115 14 H 7.228784 6.423034 5.079659 4.130307 2.870915 15 H 7.707887 6.745732 5.354984 4.354145 3.049881 16 H 3.823814 2.708556 2.180598 1.083288 2.148337 17 H 2.012280 1.110798 2.198808 2.735486 4.081478 6 7 8 9 10 6 C 0.000000 7 C 1.378951 0.000000 8 C 2.363825 1.397139 0.000000 9 H 3.354100 2.153158 1.082335 0.000000 10 H 2.150451 1.081815 2.172403 2.510235 0.000000 11 O 1.367746 2.470066 3.678855 4.599379 2.790619 12 C 2.235658 3.587215 4.540510 5.568375 4.127024 13 O 2.258149 3.568910 4.104616 5.186225 4.407393 14 H 2.868322 4.128089 5.072243 6.066709 4.603871 15 H 3.049014 4.359484 5.355060 6.373197 4.809409 16 H 3.401640 3.931617 3.428716 4.309061 5.013238 17 H 4.826960 4.595914 3.399788 3.674410 5.533822 11 12 13 14 15 11 O 0.000000 12 C 1.435780 0.000000 13 O 2.312043 1.432417 0.000000 14 H 2.072784 1.094943 2.073925 0.000000 15 H 2.069331 1.089131 2.068192 1.807815 0.000000 16 H 4.401744 4.129608 2.798552 4.618142 4.811287 17 H 6.121980 6.306555 5.146800 6.851603 7.016511 16 17 16 H 0.000000 17 H 2.562063 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3068530 0.7029270 0.5892886 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7826154616 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.18D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.021314 0.027446 0.020278 Rot= 0.999996 -0.000010 -0.001572 0.002236 Ang= -0.31 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(RB3LYP) = -534.262097959 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000650578 0.001703429 0.001142097 2 6 -0.001979098 0.004426004 0.003288173 3 6 -0.000923569 -0.006292624 -0.002936350 4 6 0.000692899 0.004632337 0.001316833 5 6 0.000054156 0.000224098 -0.000167025 6 6 0.000177289 0.000012706 -0.000083198 7 6 0.000002233 0.000212045 -0.000187152 8 6 0.000454716 -0.001240560 0.000504508 9 1 -0.000018431 -0.000080984 -0.000302856 10 1 0.000031538 0.000063198 0.000007935 11 8 -0.000310269 -0.000080217 -0.000052860 12 6 0.000058429 0.000219694 -0.000125552 13 8 0.000087598 -0.000010552 0.000199494 14 1 -0.000058565 -0.000007985 0.000017817 15 1 0.000027952 -0.000035532 0.000004803 16 1 -0.000094132 -0.000212383 0.000021044 17 1 0.002447830 -0.003532674 -0.002647711 ------------------------------------------------------------------- Cartesian Forces: Max 0.006292624 RMS 0.001655407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005553628 RMS 0.000893942 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 17 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00146 0.01047 0.01700 0.02012 0.02130 Eigenvalues --- 0.02195 0.02249 0.02317 0.02771 0.03001 Eigenvalues --- 0.04420 0.08996 0.09365 0.09654 0.12090 Eigenvalues --- 0.13225 0.14097 0.15721 0.16065 0.16488 Eigenvalues --- 0.18922 0.21080 0.21937 0.22542 0.24324 Eigenvalues --- 0.26856 0.31552 0.32488 0.32936 0.33719 Eigenvalues --- 0.34630 0.35201 0.35550 0.35761 0.35822 Eigenvalues --- 0.37049 0.40930 0.41980 0.43403 0.45890 Eigenvalues --- 0.47729 0.49481 0.52165 0.958931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24011825D-03 EMin= 1.45676435D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02530130 RMS(Int)= 0.00164281 Iteration 2 RMS(Cart)= 0.00147377 RMS(Int)= 0.00041282 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00041282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041282 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000469 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28592 -0.00030 0.00000 0.00064 0.00064 2.28656 R2 2.80104 -0.00100 0.00000 -0.00634 -0.00634 2.79470 R3 2.09910 -0.00015 0.00000 -0.00009 -0.00009 2.09901 R4 2.66098 0.00079 0.00000 0.00147 0.00147 2.66245 R5 2.63621 0.00024 0.00000 0.00270 0.00270 2.63891 R6 2.59336 -0.00012 0.00000 -0.00070 -0.00070 2.59266 R7 2.04712 -0.00007 0.00000 0.00010 0.00010 2.04722 R8 2.62622 -0.00020 0.00000 -0.00089 -0.00089 2.62533 R9 2.59481 0.00005 0.00000 0.00037 0.00037 2.59518 R10 2.60584 -0.00009 0.00000 0.00078 0.00078 2.60662 R11 2.58467 -0.00025 0.00000 -0.00172 -0.00172 2.58294 R12 2.64021 -0.00009 0.00000 -0.00203 -0.00203 2.63818 R13 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R14 2.04532 -0.00008 0.00000 -0.00002 -0.00002 2.04529 R15 2.71323 0.00003 0.00000 0.00123 0.00123 2.71446 R16 2.70688 -0.00012 0.00000 -0.00103 -0.00103 2.70585 R17 2.06914 -0.00002 0.00000 -0.00016 -0.00016 2.06898 R18 2.05816 -0.00001 0.00000 0.00017 0.00017 2.05833 A1 2.17312 0.00010 0.00000 0.00577 0.00358 2.17671 A2 2.09803 0.00023 0.00000 0.00190 -0.00030 2.09773 A3 2.01121 -0.00023 0.00000 -0.00302 -0.00522 2.00600 A4 2.06539 0.00134 0.00000 0.00162 0.00154 2.06693 A5 2.09939 -0.00058 0.00000 0.00089 0.00082 2.10021 A6 2.11460 -0.00063 0.00000 -0.00425 -0.00431 2.11029 A7 2.03830 0.00040 0.00000 0.00294 0.00294 2.04124 A8 2.12235 -0.00030 0.00000 -0.00277 -0.00277 2.11958 A9 2.12253 -0.00010 0.00000 -0.00016 -0.00017 2.12237 A10 2.12703 -0.00016 0.00000 -0.00076 -0.00076 2.12626 A11 2.24217 0.00020 0.00000 0.00090 0.00091 2.24308 A12 1.91348 -0.00003 0.00000 -0.00008 -0.00008 1.91340 A13 2.13215 0.00006 0.00000 0.00000 -0.00001 2.13214 A14 1.91451 0.00007 0.00000 0.00085 0.00085 1.91536 A15 2.23626 -0.00014 0.00000 -0.00077 -0.00076 2.23550 A16 2.03763 0.00019 0.00000 0.00010 0.00010 2.03773 A17 2.11811 -0.00013 0.00000 -0.00072 -0.00072 2.11739 A18 2.12740 -0.00006 0.00000 0.00061 0.00061 2.12801 A19 2.11610 0.00014 0.00000 0.00199 0.00200 2.11810 A20 2.07249 -0.00035 0.00000 -0.00394 -0.00395 2.06854 A21 2.09457 0.00021 0.00000 0.00196 0.00196 2.09653 A22 1.84565 0.00003 0.00000 0.00049 0.00048 1.84613 A23 1.87505 -0.00006 0.00000 0.00024 0.00023 1.87529 A24 1.90659 -0.00004 0.00000 -0.00121 -0.00120 1.90538 A25 1.90791 0.00004 0.00000 0.00030 0.00030 1.90821 A26 1.91227 -0.00000 0.00000 0.00035 0.00036 1.91262 A27 1.91041 0.00006 0.00000 0.00063 0.00063 1.91103 A28 1.95008 0.00000 0.00000 -0.00030 -0.00030 1.94978 A29 1.84381 0.00000 0.00000 0.00066 0.00065 1.84446 D1 2.51327 0.00278 0.00000 0.00000 0.00000 2.51328 D2 -0.53573 0.00124 0.00000 0.02137 0.02142 -0.51431 D3 -0.67194 0.00555 0.00000 0.12363 0.12352 -0.54842 D4 2.56224 0.00401 0.00000 0.14499 0.14494 2.70718 D5 -3.04301 -0.00111 0.00000 0.00778 0.00778 -3.03523 D6 0.09720 -0.00109 0.00000 0.00934 0.00934 0.10654 D7 0.00515 0.00045 0.00000 -0.01349 -0.01348 -0.00834 D8 -3.13782 0.00047 0.00000 -0.01193 -0.01192 3.13344 D9 3.06982 0.00119 0.00000 -0.01069 -0.01068 3.05914 D10 -0.06538 0.00115 0.00000 -0.01299 -0.01298 -0.07836 D11 0.02346 -0.00050 0.00000 0.01097 0.01096 0.03442 D12 -3.11174 -0.00054 0.00000 0.00867 0.00865 -3.10308 D13 -0.02187 -0.00016 0.00000 0.00792 0.00793 -0.01394 D14 -3.12577 -0.00006 0.00000 0.00546 0.00548 -3.12030 D15 3.12110 -0.00018 0.00000 0.00636 0.00637 3.12747 D16 0.01720 -0.00008 0.00000 0.00391 0.00391 0.02111 D17 0.01061 -0.00009 0.00000 0.00051 0.00052 0.01113 D18 -3.10780 0.00004 0.00000 -0.00305 -0.00305 -3.11085 D19 3.12087 -0.00017 0.00000 0.00258 0.00258 3.12346 D20 0.00246 -0.00004 0.00000 -0.00099 -0.00099 0.00147 D21 -3.03288 -0.00006 0.00000 -0.00179 -0.00179 -3.03467 D22 0.14270 0.00003 0.00000 -0.00399 -0.00399 0.13871 D23 0.01774 0.00006 0.00000 -0.00356 -0.00356 0.01418 D24 -3.13391 0.00022 0.00000 -0.00454 -0.00455 -3.13845 D25 3.13159 -0.00009 0.00000 0.00073 0.00074 3.13232 D26 -0.02006 0.00007 0.00000 -0.00025 -0.00025 -0.02031 D27 -0.14624 0.00004 0.00000 0.00564 0.00563 -0.14061 D28 3.02030 0.00017 0.00000 0.00178 0.00178 3.02207 D29 -0.03417 0.00023 0.00000 -0.00219 -0.00220 -0.03637 D30 3.10095 0.00027 0.00000 0.00012 0.00011 3.10106 D31 3.11754 0.00007 0.00000 -0.00119 -0.00120 3.11633 D32 -0.03053 0.00011 0.00000 0.00112 0.00111 -0.02942 D33 0.23208 -0.00003 0.00000 -0.00806 -0.00807 0.22402 D34 -1.84090 0.00003 0.00000 -0.00796 -0.00796 -1.84887 D35 2.30357 0.00002 0.00000 -0.00701 -0.00701 2.29656 D36 -0.23020 0.00001 0.00000 0.00749 0.00749 -0.22272 D37 1.83913 -0.00007 0.00000 0.00638 0.00638 1.84551 D38 -2.30008 -0.00003 0.00000 0.00664 0.00664 -2.29344 Item Value Threshold Converged? Maximum Force 0.005191 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.143466 0.001800 NO RMS Displacement 0.025293 0.001200 NO Predicted change in Energy=-6.447511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.963677 -0.667078 1.378960 2 6 0 0.007950 0.031458 1.199869 3 6 0 1.189569 0.074547 2.088149 4 6 0 2.460831 0.245760 1.505388 5 6 0 3.545398 0.152840 2.340496 6 6 0 3.403400 -0.082163 3.702356 7 6 0 2.168496 -0.248686 4.293899 8 6 0 1.055599 -0.187511 3.453232 9 1 0 0.062975 -0.348256 3.853582 10 1 0 2.073620 -0.428227 5.356484 11 8 0 4.632465 -0.088803 4.300347 12 6 0 5.588184 -0.037738 3.229218 13 8 0 4.875889 0.300855 2.034125 14 1 0 6.051615 -1.022916 3.113605 15 1 0 6.327753 0.733000 3.442289 16 1 0 2.575137 0.441946 0.446109 17 1 0 0.093152 0.643951 0.277178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209993 0.000000 3 C 2.385252 1.478892 0.000000 4 C 3.546337 2.481107 1.408910 0.000000 5 C 4.682796 3.718777 2.370599 1.371979 0.000000 6 C 4.981130 4.219530 2.744316 2.413014 1.389264 7 C 4.299120 3.784107 2.434772 2.847056 2.423400 8 C 2.934292 2.494627 1.396451 2.440593 2.748294 9 H 2.698039 2.681306 2.136523 3.408310 3.829856 10 H 5.010282 4.664306 3.422914 3.928756 3.405870 11 O 6.339220 5.568983 4.095612 3.555239 2.254135 12 C 6.837135 5.938187 4.545598 3.582220 2.235872 13 O 5.955390 4.946250 3.693655 2.472874 1.373309 14 H 7.235326 6.426507 5.088760 4.133961 2.874234 15 H 7.706004 6.742442 5.354269 4.352250 3.048284 16 H 3.824048 2.706863 2.179696 1.083341 2.147950 17 H 2.012363 1.110750 2.192251 2.696842 4.051725 6 7 8 9 10 6 C 0.000000 7 C 1.379362 0.000000 8 C 2.363330 1.396067 0.000000 9 H 3.354417 2.153372 1.082322 0.000000 10 H 2.150398 1.081815 2.171791 2.511534 0.000000 11 O 1.366835 2.469158 3.677134 4.598603 2.788963 12 C 2.235870 3.587800 4.540588 5.569038 4.126730 13 O 2.257857 3.569110 4.104507 5.186126 4.407078 14 H 2.871357 4.131723 5.076753 6.071783 4.605280 15 H 3.046960 4.357564 5.351922 6.370692 4.807311 16 H 3.400567 3.930371 3.427535 4.306535 5.012036 17 H 4.818384 4.608460 3.421250 3.711610 5.556183 11 12 13 14 15 11 O 0.000000 12 C 1.436428 0.000000 13 O 2.312326 1.431872 0.000000 14 H 2.072417 1.094856 2.073639 0.000000 15 H 2.070176 1.089219 2.068232 1.807630 0.000000 16 H 4.401073 4.129679 2.799136 4.620310 4.810815 17 H 6.109679 6.274920 5.106775 6.806398 6.992575 16 17 16 H 0.000000 17 H 2.495915 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3078796 0.7033236 0.5893210 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8689863388 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.17D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.018179 0.044739 0.019402 Rot= 0.999996 -0.002523 -0.001238 0.000967 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.262722016 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002721925 0.005002125 0.003600626 2 6 0.003713893 -0.004882017 -0.005081115 3 6 -0.000515457 -0.005391556 0.001136471 4 6 -0.000426730 0.005299442 0.000364347 5 6 -0.000077660 -0.000000581 -0.000005253 6 6 0.000005529 -0.000016479 0.000063984 7 6 0.000080775 -0.000014174 -0.000000310 8 6 -0.000087120 -0.000012034 -0.000110725 9 1 0.000004615 -0.000018634 -0.000014628 10 1 0.000012392 0.000013326 0.000006381 11 8 0.000009298 0.000031636 -0.000037037 12 6 0.000091017 -0.000037030 0.000065888 13 8 -0.000055984 0.000008250 -0.000035275 14 1 -0.000010274 0.000003406 0.000005164 15 1 -0.000032390 0.000001213 0.000013137 16 1 -0.000011595 0.000015119 0.000019523 17 1 0.000021616 -0.000002011 0.000008822 ------------------------------------------------------------------- Cartesian Forces: Max 0.005391556 RMS 0.001814572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007263174 RMS 0.001039592 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 17 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.24D-04 DEPred=-6.45D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.5968D+00 5.8807D-01 Trust test= 9.68D-01 RLast= 1.96D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.01068 0.01705 0.02012 0.02129 Eigenvalues --- 0.02197 0.02249 0.02317 0.02769 0.03002 Eigenvalues --- 0.04512 0.08996 0.09365 0.09652 0.12094 Eigenvalues --- 0.13209 0.14094 0.15706 0.16054 0.16487 Eigenvalues --- 0.18925 0.21093 0.21937 0.22548 0.24327 Eigenvalues --- 0.26855 0.31551 0.32487 0.32937 0.33721 Eigenvalues --- 0.34631 0.35203 0.35550 0.35761 0.35822 Eigenvalues --- 0.37044 0.40930 0.41977 0.43416 0.45889 Eigenvalues --- 0.47729 0.49480 0.52163 0.958871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.29963213D-07 EMin= 1.45523735D-03 Quartic linear search produced a step of 0.00251. Iteration 1 RMS(Cart)= 0.00088501 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28656 -0.00017 0.00000 -0.00021 -0.00021 2.28635 R2 2.79470 0.00007 -0.00002 0.00032 0.00030 2.79500 R3 2.09901 -0.00001 -0.00000 0.00002 0.00002 2.09904 R4 2.66245 0.00000 0.00000 0.00011 0.00011 2.66256 R5 2.63891 -0.00012 0.00001 -0.00021 -0.00020 2.63871 R6 2.59266 0.00000 -0.00000 -0.00004 -0.00004 2.59262 R7 2.04722 -0.00002 0.00000 -0.00007 -0.00007 2.04715 R8 2.62533 0.00006 -0.00000 0.00009 0.00009 2.62542 R9 2.59518 -0.00000 0.00000 -0.00002 -0.00002 2.59516 R10 2.60662 -0.00001 0.00000 -0.00016 -0.00016 2.60646 R11 2.58294 -0.00000 -0.00000 -0.00009 -0.00009 2.58285 R12 2.63818 0.00007 -0.00001 0.00023 0.00023 2.63841 R13 2.04433 0.00000 -0.00000 0.00001 0.00001 2.04435 R14 2.04529 -0.00001 -0.00000 -0.00003 -0.00003 2.04526 R15 2.71446 -0.00004 0.00000 -0.00021 -0.00020 2.71425 R16 2.70585 0.00008 -0.00000 0.00030 0.00030 2.70614 R17 2.06898 -0.00001 -0.00000 -0.00005 -0.00005 2.06893 R18 2.05833 -0.00002 0.00000 -0.00001 -0.00001 2.05831 A1 2.17671 0.00009 0.00001 -0.00034 -0.00034 2.17637 A2 2.09773 0.00020 -0.00000 0.00026 0.00025 2.09798 A3 2.00600 0.00015 -0.00001 0.00010 0.00008 2.00607 A4 2.06693 0.00009 0.00000 0.00051 0.00052 2.06745 A5 2.10021 -0.00012 0.00000 -0.00077 -0.00077 2.09944 A6 2.11029 0.00021 -0.00001 0.00010 0.00009 2.11038 A7 2.04124 -0.00014 0.00001 -0.00022 -0.00021 2.04103 A8 2.11958 0.00006 -0.00001 0.00008 0.00007 2.11965 A9 2.12237 0.00008 -0.00000 0.00015 0.00015 2.12251 A10 2.12626 0.00003 -0.00000 0.00022 0.00022 2.12648 A11 2.24308 0.00000 0.00000 -0.00015 -0.00015 2.24293 A12 1.91340 -0.00003 -0.00000 -0.00007 -0.00007 1.91334 A13 2.13214 0.00001 -0.00000 -0.00010 -0.00010 2.13204 A14 1.91536 0.00000 0.00000 0.00002 0.00002 1.91538 A15 2.23550 -0.00002 -0.00000 0.00009 0.00008 2.23558 A16 2.03773 -0.00000 0.00000 -0.00002 -0.00002 2.03771 A17 2.11739 -0.00001 -0.00000 -0.00003 -0.00003 2.11736 A18 2.12801 0.00001 0.00000 0.00005 0.00005 2.12806 A19 2.11810 -0.00009 0.00001 0.00001 0.00001 2.11811 A20 2.06854 0.00004 -0.00001 -0.00005 -0.00006 2.06849 A21 2.09653 0.00006 0.00000 0.00004 0.00004 2.09658 A22 1.84613 0.00004 0.00000 0.00032 0.00032 1.84645 A23 1.87529 -0.00003 0.00000 -0.00009 -0.00009 1.87520 A24 1.90538 0.00003 -0.00000 0.00016 0.00016 1.90554 A25 1.90821 -0.00004 0.00000 -0.00016 -0.00016 1.90805 A26 1.91262 0.00003 0.00000 -0.00001 -0.00001 1.91262 A27 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A28 1.94978 0.00002 -0.00000 0.00012 0.00012 1.94990 A29 1.84446 0.00002 0.00000 0.00024 0.00024 1.84470 D1 2.51328 0.00726 0.00000 0.00000 -0.00000 2.51327 D2 -0.51431 0.00538 0.00005 0.00151 0.00157 -0.51274 D3 -0.54842 0.00095 0.00031 -0.00030 0.00001 -0.54841 D4 2.70718 -0.00093 0.00036 0.00121 0.00158 2.70876 D5 -3.03523 -0.00101 0.00002 0.00048 0.00050 -3.03474 D6 0.10654 -0.00112 0.00002 0.00149 0.00151 0.10805 D7 -0.00834 0.00086 -0.00003 -0.00111 -0.00114 -0.00948 D8 3.13344 0.00075 -0.00003 -0.00010 -0.00013 3.13332 D9 3.05914 0.00103 -0.00003 -0.00044 -0.00047 3.05867 D10 -0.07836 0.00116 -0.00003 -0.00034 -0.00037 -0.07873 D11 0.03442 -0.00089 0.00003 0.00108 0.00111 0.03553 D12 -3.10308 -0.00076 0.00002 0.00119 0.00121 -3.10187 D13 -0.01394 -0.00037 0.00002 0.00037 0.00039 -0.01355 D14 -3.12030 -0.00026 0.00001 0.00028 0.00030 -3.12000 D15 3.12747 -0.00026 0.00002 -0.00064 -0.00063 3.12684 D16 0.02111 -0.00015 0.00001 -0.00073 -0.00072 0.02039 D17 0.01113 -0.00012 0.00000 0.00043 0.00044 0.01157 D18 -3.11085 0.00005 -0.00001 0.00040 0.00039 -3.11046 D19 3.12346 -0.00022 0.00001 0.00050 0.00051 3.12396 D20 0.00147 -0.00004 -0.00000 0.00047 0.00046 0.00193 D21 -3.03467 -0.00004 -0.00000 -0.00125 -0.00126 -3.03592 D22 0.13871 0.00006 -0.00001 -0.00133 -0.00134 0.13737 D23 0.01418 0.00013 -0.00001 -0.00048 -0.00049 0.01369 D24 -3.13845 0.00028 -0.00001 -0.00004 -0.00006 -3.13851 D25 3.13232 -0.00008 0.00000 -0.00044 -0.00044 3.13188 D26 -0.02031 0.00007 -0.00000 -0.00000 -0.00000 -0.02031 D27 -0.14061 0.00000 0.00001 0.00058 0.00059 -0.14001 D28 3.02207 0.00019 0.00000 0.00054 0.00055 3.02262 D29 -0.03637 0.00037 -0.00001 -0.00027 -0.00027 -0.03664 D30 3.10106 0.00025 0.00000 -0.00038 -0.00038 3.10069 D31 3.11633 0.00023 -0.00000 -0.00071 -0.00071 3.11562 D32 -0.02942 0.00010 0.00000 -0.00082 -0.00081 -0.03023 D33 0.22402 0.00003 -0.00002 -0.00142 -0.00144 0.22258 D34 -1.84887 0.00000 -0.00002 -0.00145 -0.00147 -1.85034 D35 2.29656 -0.00001 -0.00002 -0.00160 -0.00162 2.29494 D36 -0.22272 -0.00005 0.00002 0.00170 0.00171 -0.22100 D37 1.84551 -0.00003 0.00002 0.00183 0.00185 1.84736 D38 -2.29344 0.00001 0.00002 0.00195 0.00197 -2.29147 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003356 0.001800 NO RMS Displacement 0.000885 0.001200 YES Predicted change in Energy=-2.985041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.964085 -0.666086 1.380736 2 6 0 0.007486 0.031960 1.200195 3 6 0 1.189709 0.075353 2.087924 4 6 0 2.461100 0.245485 1.504991 5 6 0 3.545460 0.152127 2.340282 6 6 0 3.403409 -0.082692 3.702216 7 6 0 2.168496 -0.249094 4.293580 8 6 0 1.055599 -0.187390 3.452754 9 1 0 0.062923 -0.348357 3.852847 10 1 0 2.073505 -0.428541 5.356178 11 8 0 4.632401 -0.089321 4.300241 12 6 0 5.588431 -0.037641 3.229563 13 8 0 4.876020 0.299427 2.033921 14 1 0 6.053266 -1.022201 3.114583 15 1 0 6.326746 0.734307 3.442571 16 1 0 2.575494 0.442085 0.445833 17 1 0 0.092397 0.643559 0.276869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209882 0.000000 3 C 2.385094 1.479052 0.000000 4 C 3.546590 2.481676 1.408969 0.000000 5 C 4.682543 3.719073 2.370474 1.371956 0.000000 6 C 4.980425 4.219662 2.744337 2.413181 1.389310 7 C 4.297861 3.783912 2.434792 2.847184 2.423300 8 C 2.932837 2.494129 1.396346 2.440614 2.748140 9 H 2.695743 2.680349 2.136382 3.408273 3.829673 10 H 5.008745 4.663978 3.422936 3.928891 3.405797 11 O 6.338520 5.569097 4.095558 3.555287 2.254146 12 C 6.837293 5.938865 4.545862 3.582527 2.236193 13 O 5.955309 4.946642 3.693511 2.472754 1.373297 14 H 7.237145 6.428654 5.090466 4.135392 2.875357 15 H 7.705095 6.742002 5.353358 4.351595 3.047872 16 H 3.825011 2.707754 2.179761 1.083307 2.147987 17 H 2.012423 1.110763 2.192458 2.697684 4.052508 6 7 8 9 10 6 C 0.000000 7 C 1.379280 0.000000 8 C 2.363346 1.396186 0.000000 9 H 3.354417 2.153494 1.082307 0.000000 10 H 2.150313 1.081822 2.171937 2.511747 0.000000 11 O 1.366784 2.469089 3.677141 4.598629 2.788911 12 C 2.236012 3.587869 4.540794 5.569224 4.126742 13 O 2.257833 3.568981 4.104352 5.185944 4.406975 14 H 2.872235 4.132695 5.078183 6.073163 4.606048 15 H 3.046441 4.356873 5.351133 6.369926 4.806679 16 H 3.400715 3.930462 3.427520 4.306455 5.012133 17 H 4.819050 4.608794 3.421181 3.711116 5.556399 11 12 13 14 15 11 O 0.000000 12 C 1.436320 0.000000 13 O 2.312290 1.432028 0.000000 14 H 2.072416 1.094828 2.073750 0.000000 15 H 2.069967 1.089213 2.068338 1.807674 0.000000 16 H 4.401104 4.130021 2.799070 4.621823 4.810168 17 H 6.110341 6.276051 5.107711 6.808769 6.992640 16 17 16 H 0.000000 17 H 2.496981 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3087045 0.7033229 0.5893255 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8742339664 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.18D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000534 0.000517 0.000619 Rot= 1.000000 0.000039 -0.000052 0.000115 Ang= 0.02 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(RB3LYP) = -534.262722290 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002862502 0.004930716 0.003576423 2 6 0.003941655 -0.004785252 -0.005066127 3 6 -0.000584776 -0.005527966 0.001044045 4 6 -0.000500889 0.005379580 0.000435004 5 6 0.000001440 -0.000010998 -0.000000752 6 6 -0.000001549 0.000002009 -0.000019234 7 6 -0.000013157 0.000006467 0.000006429 8 6 0.000014605 0.000012750 0.000010769 9 1 -0.000001210 -0.000000720 -0.000002846 10 1 0.000005198 -0.000002713 -0.000000527 11 8 0.000001675 -0.000004944 0.000030403 12 6 0.000010960 -0.000002462 -0.000007450 13 8 -0.000000649 0.000007198 -0.000017203 14 1 -0.000007399 0.000002386 0.000001515 15 1 -0.000006149 0.000000791 0.000001331 16 1 -0.000002277 -0.000004888 -0.000003439 17 1 0.000005024 -0.000001954 0.000011660 ------------------------------------------------------------------- Cartesian Forces: Max 0.005527966 RMS 0.001829878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007275562 RMS 0.001040835 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 17 out of 41 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 1 2 3 DE= -2.74D-07 DEPred=-2.99D-07 R= 9.17D-01 Trust test= 9.17D-01 RLast= 6.22D-03 DXMaxT set to 9.49D-01 ITU= 0 1 0 Eigenvalues --- 0.00144 0.01147 0.01711 0.02021 0.02132 Eigenvalues --- 0.02184 0.02246 0.02325 0.02785 0.02998 Eigenvalues --- 0.04540 0.08956 0.09361 0.09644 0.12088 Eigenvalues --- 0.13260 0.14435 0.15666 0.15914 0.16399 Eigenvalues --- 0.18911 0.21338 0.21871 0.22636 0.24401 Eigenvalues --- 0.26994 0.31450 0.32276 0.32594 0.33672 Eigenvalues --- 0.34630 0.35208 0.35548 0.35769 0.35822 Eigenvalues --- 0.37015 0.40857 0.41992 0.43355 0.45984 Eigenvalues --- 0.47757 0.49529 0.52148 0.950611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.14811411D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92156 0.07844 Iteration 1 RMS(Cart)= 0.00014132 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28635 -0.00001 0.00002 -0.00004 -0.00002 2.28632 R2 2.79500 0.00002 -0.00002 0.00007 0.00005 2.79505 R3 2.09904 -0.00001 -0.00000 -0.00003 -0.00003 2.09901 R4 2.66256 -0.00003 -0.00001 0.00004 0.00003 2.66260 R5 2.63871 -0.00005 0.00002 -0.00001 0.00001 2.63872 R6 2.59262 0.00000 0.00000 -0.00001 -0.00000 2.59262 R7 2.04715 0.00000 0.00001 -0.00000 0.00000 2.04716 R8 2.62542 0.00005 -0.00001 -0.00000 -0.00001 2.62541 R9 2.59516 -0.00000 0.00000 0.00001 0.00001 2.59517 R10 2.60646 0.00005 0.00001 0.00000 0.00001 2.60647 R11 2.58285 0.00001 0.00001 0.00000 0.00001 2.58286 R12 2.63841 -0.00001 -0.00002 0.00000 -0.00001 2.63840 R13 2.04435 -0.00000 -0.00000 -0.00000 -0.00000 2.04435 R14 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04527 R15 2.71425 0.00001 0.00002 0.00003 0.00005 2.71430 R16 2.70614 0.00002 -0.00002 0.00006 0.00004 2.70618 R17 2.06893 -0.00001 0.00000 -0.00002 -0.00002 2.06891 R18 2.05831 -0.00000 0.00000 -0.00001 -0.00001 2.05830 A1 2.17637 0.00016 0.00003 0.00004 0.00007 2.17644 A2 2.09798 0.00015 -0.00002 0.00006 0.00004 2.09803 A3 2.00607 0.00013 -0.00001 -0.00010 -0.00011 2.00597 A4 2.06745 -0.00000 -0.00004 0.00005 0.00001 2.06746 A5 2.09944 0.00000 0.00006 -0.00002 0.00004 2.09949 A6 2.11038 0.00020 -0.00001 -0.00000 -0.00001 2.11037 A7 2.04103 -0.00010 0.00002 -0.00001 0.00000 2.04103 A8 2.11965 0.00005 -0.00001 -0.00002 -0.00002 2.11963 A9 2.12251 0.00005 -0.00001 0.00003 0.00002 2.12253 A10 2.12648 -0.00002 -0.00002 0.00001 -0.00001 2.12647 A11 2.24293 0.00001 0.00001 -0.00002 -0.00001 2.24292 A12 1.91334 0.00000 0.00001 0.00001 0.00001 1.91335 A13 2.13204 0.00004 0.00001 0.00000 0.00001 2.13205 A14 1.91538 -0.00001 -0.00000 0.00004 0.00004 1.91541 A15 2.23558 -0.00004 -0.00001 -0.00004 -0.00005 2.23553 A16 2.03771 -0.00001 0.00000 -0.00001 -0.00000 2.03770 A17 2.11736 0.00000 0.00000 -0.00004 -0.00004 2.11733 A18 2.12806 0.00001 -0.00000 0.00004 0.00004 2.12810 A19 2.11811 -0.00010 -0.00000 0.00001 0.00001 2.11812 A20 2.06849 0.00004 0.00000 -0.00003 -0.00002 2.06846 A21 2.09658 0.00005 -0.00000 0.00002 0.00002 2.09659 A22 1.84645 0.00000 -0.00002 -0.00002 -0.00004 1.84641 A23 1.87520 0.00001 0.00001 0.00002 0.00003 1.87523 A24 1.90554 0.00002 -0.00001 -0.00003 -0.00004 1.90550 A25 1.90805 -0.00003 0.00001 -0.00005 -0.00004 1.90802 A26 1.91262 0.00001 0.00000 -0.00001 -0.00001 1.91261 A27 1.91100 -0.00001 0.00000 -0.00001 -0.00001 1.91099 A28 1.94990 0.00001 -0.00001 0.00007 0.00006 1.94996 A29 1.84470 -0.00001 -0.00002 -0.00001 -0.00003 1.84467 D1 2.51327 0.00728 0.00000 0.00000 0.00000 2.51328 D2 -0.51274 0.00537 -0.00012 -0.00030 -0.00043 -0.51317 D3 -0.54841 0.00096 -0.00000 -0.00004 -0.00004 -0.54845 D4 2.70876 -0.00095 -0.00012 -0.00035 -0.00047 2.70829 D5 -3.03474 -0.00102 -0.00004 -0.00024 -0.00027 -3.03501 D6 0.10805 -0.00115 -0.00012 -0.00028 -0.00040 0.10766 D7 -0.00948 0.00089 0.00009 0.00007 0.00016 -0.00931 D8 3.13332 0.00076 0.00001 0.00003 0.00004 3.13336 D9 3.05867 0.00103 0.00004 0.00026 0.00029 3.05896 D10 -0.07873 0.00116 0.00003 0.00033 0.00036 -0.07837 D11 0.03553 -0.00092 -0.00009 -0.00006 -0.00015 0.03538 D12 -3.10187 -0.00079 -0.00010 0.00001 -0.00009 -3.10196 D13 -0.01355 -0.00039 -0.00003 -0.00006 -0.00009 -0.01364 D14 -3.12000 -0.00028 -0.00002 0.00005 0.00002 -3.11998 D15 3.12684 -0.00025 0.00005 -0.00001 0.00004 3.12688 D16 0.02039 -0.00014 0.00006 0.00009 0.00015 0.02054 D17 0.01157 -0.00013 -0.00003 0.00003 -0.00001 0.01156 D18 -3.11046 0.00004 -0.00003 0.00005 0.00002 -3.11045 D19 3.12396 -0.00022 -0.00004 -0.00006 -0.00010 3.12387 D20 0.00193 -0.00005 -0.00004 -0.00004 -0.00007 0.00186 D21 -3.03592 -0.00004 0.00010 -0.00016 -0.00006 -3.03598 D22 0.13737 0.00006 0.00011 -0.00006 0.00004 0.13741 D23 0.01369 0.00014 0.00004 -0.00001 0.00002 0.01371 D24 -3.13851 0.00028 0.00000 -0.00006 -0.00005 -3.13856 D25 3.13188 -0.00006 0.00003 -0.00004 -0.00000 3.13188 D26 -0.02031 0.00007 0.00000 -0.00008 -0.00008 -0.02039 D27 -0.14001 0.00001 -0.00005 0.00012 0.00007 -0.13994 D28 3.02262 0.00020 -0.00004 0.00014 0.00010 3.02272 D29 -0.03664 0.00038 0.00002 0.00003 0.00005 -0.03659 D30 3.10069 0.00025 0.00003 -0.00004 -0.00001 3.10068 D31 3.11562 0.00024 0.00006 0.00008 0.00013 3.11575 D32 -0.03023 0.00011 0.00006 0.00000 0.00007 -0.03017 D33 0.22258 0.00003 0.00011 -0.00016 -0.00005 0.22253 D34 -1.85034 0.00000 0.00012 -0.00015 -0.00003 -1.85037 D35 2.29494 0.00000 0.00013 -0.00018 -0.00005 2.29489 D36 -0.22100 -0.00005 -0.00013 0.00013 0.00000 -0.22100 D37 1.84736 -0.00002 -0.00015 0.00011 -0.00004 1.84732 D38 -2.29147 -0.00002 -0.00015 0.00019 0.00003 -2.29144 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-2.218127D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2099 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4791 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.409 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3963 -DE/DX = 0.0 ! ! R6 R(4,5) 1.372 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0833 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3733 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3793 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3668 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3962 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4363 -DE/DX = 0.0 ! ! R16 R(12,13) 1.432 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0892 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.6969 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.2057 -DE/DX = 0.0001 ! ! A3 A(3,2,17) 114.9396 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 118.4561 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.2892 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9158 -DE/DX = 0.0002 ! ! A7 A(3,4,5) 116.9422 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.4468 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.6109 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 121.8383 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.5105 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6262 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.1566 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.743 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.0893 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.752 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.316 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.9291 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.359 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 118.5156 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.125 -DE/DX = 0.0001 ! ! A22 A(6,11,12) 105.7937 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4409 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1796 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3235 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.585 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4922 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7208 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.6937 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 144.0 -DE/DX = 0.0073 ! ! D2 D(1,2,3,8) -29.3779 -DE/DX = 0.0054 ! ! D3 D(17,2,3,4) -31.4214 -DE/DX = 0.001 ! ! D4 D(17,2,3,8) 155.2007 -DE/DX = -0.001 ! ! D5 D(2,3,4,5) -173.8777 -DE/DX = -0.001 ! ! D6 D(2,3,4,16) 6.191 -DE/DX = -0.0012 ! ! D7 D(8,3,4,5) -0.5429 -DE/DX = 0.0009 ! ! D8 D(8,3,4,16) 179.5258 -DE/DX = 0.0008 ! ! D9 D(2,3,8,7) 175.2488 -DE/DX = 0.001 ! ! D10 D(2,3,8,9) -4.5109 -DE/DX = 0.0012 ! ! D11 D(4,3,8,7) 2.0357 -DE/DX = -0.0009 ! ! D12 D(4,3,8,9) -177.724 -DE/DX = -0.0008 ! ! D13 D(3,4,5,6) -0.7765 -DE/DX = -0.0004 ! ! D14 D(3,4,5,13) -178.7628 -DE/DX = -0.0003 ! ! D15 D(16,4,5,6) 179.1546 -DE/DX = -0.0002 ! ! D16 D(16,4,5,13) 1.1683 -DE/DX = -0.0001 ! ! D17 D(4,5,6,7) 0.6627 -DE/DX = -0.0001 ! ! D18 D(4,5,6,11) -178.2164 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.99 -DE/DX = -0.0002 ! ! D20 D(13,5,6,11) 0.1108 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -173.9456 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.8705 -DE/DX = 0.0001 ! ! D23 D(5,6,7,8) 0.7841 -DE/DX = 0.0001 ! ! D24 D(5,6,7,10) -179.8234 -DE/DX = 0.0003 ! ! D25 D(11,6,7,8) 179.4437 -DE/DX = -0.0001 ! ! D26 D(11,6,7,10) -1.1638 -DE/DX = 0.0001 ! ! D27 D(5,6,11,12) -8.0221 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 173.1836 -DE/DX = 0.0002 ! ! D29 D(6,7,8,3) -2.0995 -DE/DX = 0.0004 ! ! D30 D(6,7,8,9) 177.6564 -DE/DX = 0.0002 ! ! D31 D(10,7,8,3) 178.5121 -DE/DX = 0.0002 ! ! D32 D(10,7,8,9) -1.7321 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 12.7527 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -106.0166 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 131.4904 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -12.6624 -DE/DX = -0.0001 ! ! D37 D(14,12,13,5) 105.8457 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -131.2915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01641900 RMS(Int)= 0.01112126 Iteration 2 RMS(Cart)= 0.00052534 RMS(Int)= 0.01110632 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.01110632 Iteration 1 RMS(Cart)= 0.00698918 RMS(Int)= 0.00472009 Iteration 2 RMS(Cart)= 0.00297465 RMS(Int)= 0.00526515 Iteration 3 RMS(Cart)= 0.00126509 RMS(Int)= 0.00577353 Iteration 4 RMS(Cart)= 0.00053797 RMS(Int)= 0.00602625 Iteration 5 RMS(Cart)= 0.00022877 RMS(Int)= 0.00613934 Iteration 6 RMS(Cart)= 0.00009728 RMS(Int)= 0.00618838 Iteration 7 RMS(Cart)= 0.00004137 RMS(Int)= 0.00620939 Iteration 8 RMS(Cart)= 0.00001759 RMS(Int)= 0.00621836 Iteration 9 RMS(Cart)= 0.00000748 RMS(Int)= 0.00622218 Iteration 10 RMS(Cart)= 0.00000318 RMS(Int)= 0.00622381 Iteration 11 RMS(Cart)= 0.00000135 RMS(Int)= 0.00622450 Iteration 12 RMS(Cart)= 0.00000058 RMS(Int)= 0.00622479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.016910 -0.570481 1.431877 2 6 0 0.014388 0.015192 1.189683 3 6 0 1.197198 0.040814 2.077372 4 6 0 2.467213 0.229525 1.498112 5 6 0 3.549440 0.145513 2.337255 6 6 0 3.404053 -0.087813 3.699519 7 6 0 2.168029 -0.258812 4.288249 8 6 0 1.057348 -0.207211 3.443923 9 1 0 0.063603 -0.367100 3.841786 10 1 0 2.070777 -0.431514 5.351760 11 8 0 4.630934 -0.083332 4.301861 12 6 0 5.590529 -0.025645 3.234698 13 8 0 4.879833 0.304245 2.035898 14 1 0 6.064132 -1.006364 3.122785 15 1 0 6.321395 0.752843 3.449570 16 1 0 2.582469 0.429722 0.439718 17 1 0 0.103927 0.633396 0.271220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210474 0.000000 3 C 2.385921 1.479084 0.000000 4 C 3.575404 2.481414 1.408578 0.000000 5 C 4.709980 3.718938 2.368870 1.372018 0.000000 6 C 4.992003 4.218971 2.741918 2.413414 1.389727 7 C 4.289503 3.783432 2.433159 2.848306 2.424490 8 C 2.912532 2.493758 1.395899 2.442260 2.749481 9 H 2.648874 2.679966 2.136489 3.409708 3.831115 10 H 4.991855 4.663815 3.421674 3.929980 3.406852 11 O 6.353917 5.568470 4.093202 3.555359 2.254257 12 C 6.870609 5.939454 4.543697 3.582729 2.236235 13 O 5.991792 4.946937 3.692278 2.472960 1.373302 14 H 7.293170 6.432718 5.086896 4.135796 2.875335 15 H 7.724830 6.740145 5.352318 4.351640 3.047922 16 H 3.865271 2.707272 2.179940 1.083309 2.148593 17 H 2.013137 1.110751 2.192847 2.693231 4.046985 6 7 8 9 10 6 C 0.000000 7 C 1.379710 0.000000 8 C 2.363601 1.396123 0.000000 9 H 3.355123 2.153988 1.082308 0.000000 10 H 2.150734 1.081823 2.171910 2.512553 0.000000 11 O 1.366774 2.469186 3.677216 4.599207 2.788892 12 C 2.236202 3.588572 4.541638 5.570643 4.127389 13 O 2.258156 3.569874 4.105546 5.187293 4.407616 14 H 2.872695 4.134823 5.080320 6.077168 4.609302 15 H 3.046319 4.356292 5.350881 6.369307 4.805079 16 H 3.401344 3.931542 3.428837 4.307398 5.013154 17 H 4.812921 4.603593 3.417846 3.708309 5.551074 11 12 13 14 15 11 O 0.000000 12 C 1.436311 0.000000 13 O 2.312305 1.432144 0.000000 14 H 2.072743 1.094821 2.074025 0.000000 15 H 2.069601 1.089210 2.068286 1.807701 0.000000 16 H 4.401769 4.131306 2.800252 4.624193 4.810736 17 H 6.103568 6.270513 5.102127 6.807662 6.983772 16 17 16 H 0.000000 17 H 2.492598 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3462116 0.7011477 0.5866369 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7798835246 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.16D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.018552 0.032037 0.017689 Rot= 0.999996 -0.000240 -0.001380 0.002372 Ang= -0.32 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(RB3LYP) = -534.263909440 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000004889 0.000890367 0.000252440 2 6 -0.002454305 0.005786180 0.003731012 3 6 -0.000578962 -0.005491388 -0.002678870 4 6 0.000623226 0.003566192 0.001130214 5 6 0.000031672 0.000272988 -0.000135090 6 6 0.000143417 0.000006837 -0.000062544 7 6 0.000006683 0.000203859 -0.000156765 8 6 0.000466951 -0.001185196 0.000413612 9 1 -0.000025151 -0.000057508 -0.000261548 10 1 0.000029509 0.000050191 0.000007933 11 8 -0.000251362 -0.000072838 -0.000034012 12 6 0.000044891 0.000216758 -0.000102778 13 8 0.000071001 0.000018059 0.000169311 14 1 -0.000060071 -0.000008604 0.000009299 15 1 0.000030156 -0.000034701 0.000004140 16 1 -0.000076756 -0.000246103 0.000004909 17 1 0.002003989 -0.003915096 -0.002291262 ------------------------------------------------------------------- Cartesian Forces: Max 0.005786180 RMS 0.001616183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005333535 RMS 0.000804964 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 18 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00144 0.01144 0.01710 0.02021 0.02132 Eigenvalues --- 0.02184 0.02246 0.02325 0.02786 0.02997 Eigenvalues --- 0.04546 0.08958 0.09361 0.09643 0.12087 Eigenvalues --- 0.13266 0.14435 0.15667 0.15915 0.16402 Eigenvalues --- 0.18910 0.21331 0.21887 0.22635 0.24400 Eigenvalues --- 0.26990 0.31452 0.32277 0.32593 0.33673 Eigenvalues --- 0.34630 0.35210 0.35549 0.35769 0.35822 Eigenvalues --- 0.37015 0.40856 0.42000 0.43353 0.45985 Eigenvalues --- 0.47758 0.49531 0.52149 0.950611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15473435D-03 EMin= 1.44257309D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02275572 RMS(Int)= 0.00140447 Iteration 2 RMS(Cart)= 0.00127275 RMS(Int)= 0.00037602 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00037602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037602 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28746 -0.00038 0.00000 0.00018 0.00018 2.28764 R2 2.79506 -0.00070 0.00000 -0.00456 -0.00456 2.79050 R3 2.09901 -0.00012 0.00000 -0.00030 -0.00030 2.09872 R4 2.66183 0.00068 0.00000 0.00154 0.00154 2.66337 R5 2.63787 0.00022 0.00000 0.00208 0.00208 2.63995 R6 2.59274 -0.00011 0.00000 -0.00071 -0.00071 2.59202 R7 2.04716 -0.00006 0.00000 0.00005 0.00005 2.04721 R8 2.62620 -0.00017 0.00000 -0.00068 -0.00069 2.62552 R9 2.59516 0.00004 0.00000 0.00053 0.00053 2.59570 R10 2.60727 -0.00009 0.00000 0.00060 0.00060 2.60787 R11 2.58283 -0.00020 0.00000 -0.00148 -0.00148 2.58135 R12 2.63829 -0.00007 0.00000 -0.00151 -0.00151 2.63678 R13 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R14 2.04527 -0.00006 0.00000 -0.00001 -0.00001 2.04526 R15 2.71423 0.00003 0.00000 0.00123 0.00123 2.71547 R16 2.70636 -0.00011 0.00000 -0.00039 -0.00039 2.70597 R17 2.06891 -0.00002 0.00000 -0.00029 -0.00029 2.06862 R18 2.05831 -0.00000 0.00000 -0.00003 -0.00003 2.05828 A1 2.17684 0.00024 0.00000 0.00628 0.00428 2.18112 A2 2.09834 0.00010 0.00000 0.00246 0.00045 2.09879 A3 2.00662 -0.00015 0.00000 -0.00297 -0.00497 2.00166 A4 2.06751 0.00102 0.00000 0.00100 0.00098 2.06849 A5 2.09942 -0.00034 0.00000 0.00159 0.00157 2.10099 A6 2.11382 -0.00059 0.00000 -0.00343 -0.00346 2.11036 A7 2.03921 0.00037 0.00000 0.00231 0.00230 2.04151 A8 2.12054 -0.00028 0.00000 -0.00255 -0.00255 2.11799 A9 2.12344 -0.00010 0.00000 0.00025 0.00025 2.12369 A10 2.12620 -0.00013 0.00000 -0.00050 -0.00051 2.12569 A11 2.24318 0.00015 0.00000 0.00069 0.00069 2.24387 A12 1.91331 -0.00003 0.00000 -0.00014 -0.00014 1.91317 A13 2.13270 0.00004 0.00000 0.00001 0.00000 2.13271 A14 1.91509 0.00006 0.00000 0.00094 0.00094 1.91604 A15 2.23511 -0.00011 0.00000 -0.00089 -0.00088 2.23423 A16 2.03763 0.00016 0.00000 0.00008 0.00007 2.03770 A17 2.11742 -0.00011 0.00000 -0.00083 -0.00083 2.11658 A18 2.12811 -0.00005 0.00000 0.00076 0.00076 2.12887 A19 2.11638 0.00015 0.00000 0.00165 0.00165 2.11802 A20 2.06930 -0.00032 0.00000 -0.00345 -0.00345 2.06585 A21 2.09749 0.00018 0.00000 0.00181 0.00181 2.09930 A22 1.84669 0.00002 0.00000 0.00022 0.00021 1.84690 A23 1.87511 -0.00005 0.00000 0.00018 0.00017 1.87529 A24 1.90602 -0.00004 0.00000 -0.00125 -0.00125 1.90477 A25 1.90756 0.00004 0.00000 -0.00002 -0.00002 1.90754 A26 1.91287 -0.00002 0.00000 0.00022 0.00023 1.91310 A27 1.91079 0.00006 0.00000 0.00045 0.00045 1.91124 A28 1.94995 0.00000 0.00000 0.00040 0.00040 1.95036 A29 1.84464 -0.00000 0.00000 0.00035 0.00034 1.84498 D1 2.67035 0.00142 0.00000 0.00000 0.00001 2.67036 D2 -0.39712 0.00017 0.00000 0.01286 0.01289 -0.38423 D3 -0.52793 0.00533 0.00000 0.11800 0.11793 -0.41000 D4 2.68778 0.00409 0.00000 0.13086 0.13082 2.81860 D5 -3.05692 -0.00101 0.00000 0.00005 0.00004 -3.05688 D6 0.08287 -0.00093 0.00000 0.00205 0.00205 0.08492 D7 0.00991 0.00025 0.00000 -0.01269 -0.01269 -0.00278 D8 -3.13348 0.00033 0.00000 -0.01069 -0.01068 3.13902 D9 3.08113 0.00102 0.00000 -0.00387 -0.00387 3.07726 D10 -0.05348 0.00094 0.00000 -0.00610 -0.00610 -0.05958 D11 0.01565 -0.00032 0.00000 0.00914 0.00913 0.02478 D12 -3.11896 -0.00040 0.00000 0.00691 0.00690 -3.11205 D13 -0.02189 -0.00006 0.00000 0.00814 0.00815 -0.01375 D14 -3.12592 0.00002 0.00000 0.00636 0.00637 -3.11955 D15 3.12150 -0.00014 0.00000 0.00613 0.00614 3.12764 D16 0.01748 -0.00006 0.00000 0.00436 0.00436 0.02184 D17 0.00876 -0.00008 0.00000 0.00025 0.00025 0.00901 D18 -3.10954 0.00002 0.00000 -0.00257 -0.00257 -3.11211 D19 3.11915 -0.00014 0.00000 0.00174 0.00174 3.12089 D20 0.00085 -0.00004 0.00000 -0.00108 -0.00108 -0.00022 D21 -3.03679 -0.00005 0.00000 -0.00111 -0.00111 -3.03790 D22 0.13870 0.00002 0.00000 -0.00270 -0.00270 0.13599 D23 0.01675 0.00001 0.00000 -0.00424 -0.00425 0.01250 D24 -3.13255 0.00016 0.00000 -0.00428 -0.00429 -3.13684 D25 3.13049 -0.00010 0.00000 -0.00085 -0.00085 3.12964 D26 -0.01882 0.00005 0.00000 -0.00089 -0.00089 -0.01970 D27 -0.13969 0.00004 0.00000 0.00445 0.00445 -0.13524 D28 3.02694 0.00015 0.00000 0.00141 0.00140 3.02835 D29 -0.02845 0.00018 0.00000 -0.00046 -0.00048 -0.02892 D30 3.10605 0.00026 0.00000 0.00178 0.00177 3.10783 D31 3.12091 0.00003 0.00000 -0.00042 -0.00043 3.12048 D32 -0.02778 0.00010 0.00000 0.00182 0.00182 -0.02596 D33 0.22309 -0.00003 0.00000 -0.00610 -0.00610 0.21699 D34 -1.85034 0.00003 0.00000 -0.00578 -0.00578 -1.85612 D35 2.29488 0.00003 0.00000 -0.00547 -0.00547 2.28941 D36 -0.22212 0.00002 0.00000 0.00546 0.00546 -0.21665 D37 1.84690 -0.00006 0.00000 0.00420 0.00420 1.85110 D38 -2.29182 -0.00003 0.00000 0.00514 0.00514 -2.28669 Item Value Threshold Converged? Maximum Force 0.005148 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.139788 0.001800 NO RMS Displacement 0.022711 0.001200 NO Predicted change in Energy=-5.973074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.027635 -0.541257 1.440471 2 6 0 0.008093 0.037764 1.200724 3 6 0 1.190820 0.057581 2.084646 4 6 0 2.461923 0.240108 1.503804 5 6 0 3.546179 0.151160 2.339193 6 6 0 3.403947 -0.090914 3.699893 7 6 0 2.169028 -0.266403 4.290362 8 6 0 1.056696 -0.204832 3.450209 9 1 0 0.062963 -0.365640 3.847723 10 1 0 2.075348 -0.449834 5.352398 11 8 0 4.631180 -0.093426 4.299750 12 6 0 5.589591 -0.024607 3.231304 13 8 0 4.876321 0.310339 2.035686 14 1 0 6.066011 -1.003041 3.113039 15 1 0 6.317883 0.754983 3.450794 16 1 0 2.574280 0.441575 0.445312 17 1 0 0.145728 0.559423 0.229978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210569 0.000000 3 C 2.386443 1.476670 0.000000 4 C 3.576528 2.480742 1.409395 0.000000 5 C 4.712421 3.718470 2.370921 1.371640 0.000000 6 C 4.994668 4.218320 2.743902 2.412424 1.389364 7 C 4.291395 3.782594 2.434550 2.847322 2.424451 8 C 2.914904 2.493713 1.397000 2.441541 2.749292 9 H 2.648605 2.678125 2.135326 3.408210 3.830866 10 H 4.993999 4.663442 3.423165 3.929012 3.406456 11 O 6.355959 5.567235 4.094577 3.554466 2.254070 12 C 6.874714 5.939720 4.546511 3.582825 2.236580 13 O 5.994680 4.946827 3.694482 2.473287 1.373583 14 H 7.302776 6.437281 5.094113 4.138176 2.877598 15 H 7.725171 6.737260 5.351589 4.350206 3.046737 16 H 3.863947 2.705370 2.179181 1.083337 2.148422 17 H 2.013348 1.110594 2.187203 2.662584 4.022255 6 7 8 9 10 6 C 0.000000 7 C 1.380027 0.000000 8 C 2.363240 1.395324 0.000000 9 H 3.355518 2.154364 1.082304 0.000000 10 H 2.150528 1.081824 2.171636 2.514125 0.000000 11 O 1.365993 2.468239 3.675740 4.598591 2.787001 12 C 2.236294 3.588917 4.541755 5.571346 4.126713 13 O 2.257980 3.570102 4.105582 5.187373 4.407254 14 H 2.874536 4.137052 5.083705 6.081334 4.609355 15 H 3.044440 4.354435 5.348021 6.366897 4.802789 16 H 3.400616 3.930632 3.427872 4.305196 5.012289 17 H 4.804086 4.611122 3.432759 3.735060 5.566078 11 12 13 14 15 11 O 0.000000 12 C 1.436963 0.000000 13 O 2.312813 1.431938 0.000000 14 H 2.072298 1.094667 2.073890 0.000000 15 H 2.070142 1.089195 2.068415 1.807807 0.000000 16 H 4.401563 4.131729 2.801054 4.625567 4.810999 17 H 6.091677 6.243773 5.069628 6.767797 6.964725 16 17 16 H 0.000000 17 H 2.440926 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3481569 0.7010787 0.5863285 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7942954562 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.15D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.014542 0.046280 0.014818 Rot= 0.999996 -0.002544 -0.000962 0.001060 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.264495549 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001660972 0.004334429 0.002406120 2 6 0.002315827 -0.004394293 -0.003230885 3 6 -0.000150881 -0.003882724 0.000524875 4 6 -0.000465439 0.004042268 0.000469553 5 6 0.000082800 0.000062487 -0.000006702 6 6 -0.000090171 -0.000012842 0.000098123 7 6 0.000093356 0.000014935 -0.000052453 8 6 -0.000086506 -0.000104410 -0.000130226 9 1 -0.000006112 -0.000000080 0.000018951 10 1 -0.000017528 -0.000003651 -0.000000965 11 8 0.000068556 0.000012544 -0.000115749 12 6 -0.000097302 0.000039582 0.000023191 13 8 -0.000046691 -0.000052420 0.000106247 14 1 0.000038661 -0.000010693 -0.000016459 15 1 0.000038099 -0.000003948 -0.000006393 16 1 0.000025720 -0.000005132 0.000020397 17 1 -0.000041417 -0.000036051 -0.000107625 ------------------------------------------------------------------- Cartesian Forces: Max 0.004394293 RMS 0.001362951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005611219 RMS 0.000804308 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 18 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.86D-04 DEPred=-5.97D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.5968D+00 5.3836D-01 Trust test= 9.81D-01 RLast= 1.79D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.01149 0.01710 0.02020 0.02132 Eigenvalues --- 0.02185 0.02247 0.02325 0.02784 0.02997 Eigenvalues --- 0.04645 0.08956 0.09362 0.09641 0.12089 Eigenvalues --- 0.13247 0.14434 0.15651 0.15915 0.16397 Eigenvalues --- 0.18912 0.21345 0.21877 0.22642 0.24403 Eigenvalues --- 0.26989 0.31452 0.32279 0.32594 0.33675 Eigenvalues --- 0.34630 0.35212 0.35550 0.35769 0.35822 Eigenvalues --- 0.37016 0.40861 0.41997 0.43364 0.45983 Eigenvalues --- 0.47759 0.49530 0.52148 0.950541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.72601579D-06 EMin= 1.44235732D-03 Quartic linear search produced a step of 0.01293. Iteration 1 RMS(Cart)= 0.00142993 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28764 -0.00018 0.00000 -0.00019 -0.00019 2.28746 R2 2.79050 0.00007 -0.00006 0.00041 0.00035 2.79086 R3 2.09872 0.00007 -0.00000 0.00018 0.00017 2.09889 R4 2.66337 -0.00008 0.00002 -0.00023 -0.00021 2.66317 R5 2.63995 -0.00010 0.00003 -0.00013 -0.00011 2.63984 R6 2.59202 0.00003 -0.00001 0.00005 0.00004 2.59206 R7 2.04721 -0.00002 0.00000 -0.00003 -0.00003 2.04719 R8 2.62552 0.00001 -0.00001 0.00004 0.00003 2.62555 R9 2.59570 -0.00006 0.00001 -0.00028 -0.00028 2.59542 R10 2.60787 -0.00004 0.00001 -0.00019 -0.00018 2.60769 R11 2.58135 0.00003 -0.00002 0.00012 0.00010 2.58146 R12 2.63678 0.00004 -0.00002 0.00013 0.00011 2.63689 R13 2.04435 0.00000 0.00000 0.00001 0.00001 2.04436 R14 2.04526 0.00001 -0.00000 0.00003 0.00003 2.04529 R15 2.71547 -0.00007 0.00002 -0.00029 -0.00028 2.71519 R16 2.70597 -0.00006 -0.00001 -0.00025 -0.00026 2.70571 R17 2.06862 0.00003 -0.00000 0.00008 0.00007 2.06869 R18 2.05828 0.00002 -0.00000 0.00016 0.00016 2.05844 A1 2.18112 -0.00009 0.00006 -0.00102 -0.00099 2.18014 A2 2.09879 0.00010 0.00001 -0.00010 -0.00012 2.09867 A3 2.00166 0.00025 -0.00006 0.00113 0.00104 2.00270 A4 2.06849 0.00018 0.00001 0.00105 0.00107 2.06955 A5 2.10099 -0.00018 0.00002 -0.00124 -0.00122 2.09977 A6 2.11036 0.00011 -0.00004 -0.00003 -0.00008 2.11028 A7 2.04151 -0.00005 0.00003 0.00004 0.00007 2.04158 A8 2.11799 0.00006 -0.00003 0.00031 0.00028 2.11827 A9 2.12369 -0.00000 0.00000 -0.00035 -0.00035 2.12334 A10 2.12569 -0.00000 -0.00001 0.00004 0.00004 2.12573 A11 2.24387 0.00001 0.00001 -0.00008 -0.00007 2.24379 A12 1.91317 -0.00001 -0.00000 0.00007 0.00006 1.91324 A13 2.13271 -0.00001 0.00000 -0.00012 -0.00012 2.13258 A14 1.91604 -0.00006 0.00001 -0.00021 -0.00020 1.91584 A15 2.23423 0.00006 -0.00001 0.00035 0.00033 2.23456 A16 2.03770 0.00002 0.00000 0.00006 0.00006 2.03776 A17 2.11658 0.00001 -0.00001 0.00017 0.00016 2.11675 A18 2.12887 -0.00003 0.00001 -0.00024 -0.00023 2.12865 A19 2.11802 -0.00006 0.00002 0.00001 0.00003 2.11805 A20 2.06585 0.00004 -0.00004 0.00015 0.00010 2.06595 A21 2.09930 0.00001 0.00002 -0.00015 -0.00013 2.09917 A22 1.84690 0.00005 0.00000 0.00039 0.00039 1.84729 A23 1.87529 -0.00004 0.00000 0.00005 0.00005 1.87534 A24 1.90477 0.00005 -0.00002 0.00027 0.00025 1.90502 A25 1.90754 0.00001 -0.00000 0.00020 0.00020 1.90774 A26 1.91310 0.00001 0.00000 -0.00008 -0.00008 1.91302 A27 1.91124 0.00001 0.00001 0.00009 0.00010 1.91133 A28 1.95036 -0.00003 0.00001 -0.00050 -0.00050 1.94986 A29 1.84498 0.00005 0.00000 0.00040 0.00041 1.84539 D1 2.67036 0.00561 0.00000 0.00000 -0.00000 2.67036 D2 -0.38423 0.00418 0.00017 0.00281 0.00297 -0.38125 D3 -0.41000 0.00078 0.00153 -0.00031 0.00121 -0.40879 D4 2.81860 -0.00066 0.00169 0.00250 0.00419 2.82279 D5 -3.05688 -0.00078 0.00000 0.00106 0.00107 -3.05581 D6 0.08492 -0.00086 0.00003 0.00163 0.00166 0.08658 D7 -0.00278 0.00065 -0.00016 -0.00182 -0.00199 -0.00477 D8 3.13902 0.00056 -0.00014 -0.00126 -0.00139 3.13762 D9 3.07726 0.00080 -0.00005 -0.00143 -0.00148 3.07578 D10 -0.05958 0.00088 -0.00008 -0.00169 -0.00177 -0.06135 D11 0.02478 -0.00067 0.00012 0.00140 0.00151 0.02630 D12 -3.11205 -0.00059 0.00009 0.00113 0.00122 -3.11083 D13 -0.01375 -0.00027 0.00011 0.00114 0.00125 -0.01250 D14 -3.11955 -0.00020 0.00008 0.00014 0.00022 -3.11933 D15 3.12764 -0.00018 0.00008 0.00057 0.00065 3.12829 D16 0.02184 -0.00011 0.00006 -0.00043 -0.00038 0.02147 D17 0.00901 -0.00010 0.00000 0.00001 0.00001 0.00902 D18 -3.11211 0.00003 -0.00003 -0.00065 -0.00068 -3.11279 D19 3.12089 -0.00016 0.00002 0.00084 0.00086 3.12175 D20 -0.00022 -0.00003 -0.00001 0.00018 0.00017 -0.00005 D21 -3.03790 -0.00002 -0.00001 -0.00089 -0.00090 -3.03880 D22 0.13599 0.00004 -0.00003 -0.00180 -0.00183 0.13416 D23 0.01250 0.00010 -0.00005 -0.00050 -0.00055 0.01195 D24 -3.13684 0.00021 -0.00006 -0.00064 -0.00070 -3.13753 D25 3.12964 -0.00006 -0.00001 0.00028 0.00027 3.12990 D26 -0.01970 0.00006 -0.00001 0.00014 0.00012 -0.01958 D27 -0.13524 0.00001 0.00006 0.00150 0.00156 -0.13368 D28 3.02835 0.00015 0.00002 0.00081 0.00083 3.02917 D29 -0.02892 0.00029 -0.00001 -0.00021 -0.00021 -0.02913 D30 3.10783 0.00020 0.00002 0.00006 0.00009 3.10791 D31 3.12048 0.00018 -0.00001 -0.00006 -0.00007 3.12041 D32 -0.02596 0.00009 0.00002 0.00020 0.00023 -0.02573 D33 0.21699 0.00001 -0.00008 -0.00260 -0.00268 0.21431 D34 -1.85612 0.00000 -0.00007 -0.00268 -0.00275 -1.85888 D35 2.28941 0.00000 -0.00007 -0.00235 -0.00243 2.28698 D36 -0.21665 -0.00003 0.00007 0.00270 0.00277 -0.21388 D37 1.85110 0.00000 0.00005 0.00301 0.00306 1.85416 D38 -2.28669 -0.00003 0.00007 0.00238 0.00245 -2.28424 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005995 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-9.322693D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.027722 -0.540066 1.443643 2 6 0 0.007513 0.038474 1.201123 3 6 0 1.191020 0.059420 2.084286 4 6 0 2.462316 0.240347 1.503630 5 6 0 3.546386 0.151012 2.339250 6 6 0 3.403862 -0.091405 3.699875 7 6 0 2.168817 -0.266853 4.289869 8 6 0 1.056615 -0.204217 3.449528 9 1 0 0.062782 -0.364894 3.846887 10 1 0 2.074641 -0.451201 5.351708 11 8 0 4.631217 -0.095063 4.299603 12 6 0 5.589825 -0.024508 3.231645 13 8 0 4.876533 0.308995 2.035799 14 1 0 6.068357 -1.001963 3.113465 15 1 0 6.316871 0.756307 3.451334 16 1 0 2.575348 0.441503 0.445164 17 1 0 0.143977 0.557090 0.228477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210469 0.000000 3 C 2.385922 1.476857 0.000000 4 C 3.576731 2.481596 1.409286 0.000000 5 C 4.711917 3.719089 2.370895 1.371659 0.000000 6 C 4.993077 4.218509 2.744001 2.412480 1.389381 7 C 4.288765 3.782171 2.434571 2.847195 2.424299 8 C 2.912186 2.492958 1.396945 2.441342 2.749158 9 H 2.644894 2.676907 2.135352 3.408069 3.830748 10 H 4.990543 4.662634 3.423092 3.928897 3.406406 11 O 6.354378 5.567499 4.094685 3.554447 2.253973 12 C 6.874203 5.940471 4.546752 3.582945 2.236698 13 O 5.994312 4.947446 3.694272 2.473128 1.373438 14 H 7.304518 6.439984 5.096485 4.139859 2.879079 15 H 7.723629 6.736968 5.350591 4.349409 3.046096 16 H 3.865560 2.706969 2.179237 1.083324 2.148222 17 H 2.013271 1.110687 2.188151 2.664777 4.024506 6 7 8 9 10 6 C 0.000000 7 C 1.379933 0.000000 8 C 2.363254 1.395382 0.000000 9 H 3.355478 2.154351 1.082320 0.000000 10 H 2.150543 1.081829 2.171558 2.513864 0.000000 11 O 1.366048 2.468405 3.675911 4.598735 2.787443 12 C 2.236548 3.589132 4.542000 5.571588 4.127136 13 O 2.257925 3.569896 4.105337 5.187135 4.407238 14 H 2.876199 4.138928 5.085951 6.083642 4.611165 15 H 3.044012 4.353890 5.347234 6.366097 4.802709 16 H 3.400524 3.930495 3.427785 4.305228 5.012165 17 H 4.806038 4.612349 3.433317 3.734909 5.567011 11 12 13 14 15 11 O 0.000000 12 C 1.436817 0.000000 13 O 2.312628 1.431801 0.000000 14 H 2.072381 1.094704 2.073744 0.000000 15 H 2.070223 1.089280 2.068430 1.807603 0.000000 16 H 4.401272 4.131429 2.800559 4.626503 4.809901 17 H 6.093824 6.246161 5.071987 6.771416 6.966428 16 17 16 H 0.000000 17 H 2.443743 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3492945 0.7011275 0.5863823 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8145595313 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.15D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000767 0.001677 0.001220 Rot= 1.000000 -0.000031 -0.000081 0.000140 Ang= -0.02 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(RB3LYP) = -534.264496450 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001865118 0.004306002 0.002366493 2 6 0.002557085 -0.004420786 -0.003272138 3 6 -0.000295813 -0.004069763 0.000486978 4 6 -0.000407499 0.004169846 0.000409422 5 6 0.000006132 0.000013360 0.000025741 6 6 0.000024939 -0.000003066 -0.000006985 7 6 0.000002355 0.000003437 0.000000169 8 6 -0.000009780 0.000001145 -0.000001887 9 1 0.000006765 0.000002863 -0.000001657 10 1 -0.000001469 -0.000001673 0.000000053 11 8 -0.000002412 0.000007499 -0.000013401 12 6 0.000003304 -0.000012879 0.000015036 13 8 -0.000013953 0.000002025 -0.000008554 14 1 0.000003973 -0.000001322 0.000003969 15 1 -0.000003039 0.000000330 0.000001060 16 1 -0.000000678 0.000000245 0.000002560 17 1 -0.000004793 0.000002738 -0.000006860 ------------------------------------------------------------------- Cartesian Forces: Max 0.004420786 RMS 0.001393411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005670661 RMS 0.000811135 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 18 out of 41 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 1 2 3 DE= -9.02D-07 DEPred=-9.32D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 1.04D-02 DXMaxT set to 9.49D-01 ITU= 0 1 0 Eigenvalues --- 0.00143 0.01187 0.01705 0.02008 0.02128 Eigenvalues --- 0.02192 0.02243 0.02318 0.02766 0.02996 Eigenvalues --- 0.04631 0.09003 0.09355 0.09624 0.12096 Eigenvalues --- 0.13320 0.14466 0.15692 0.15935 0.16334 Eigenvalues --- 0.18914 0.21621 0.21972 0.22713 0.24377 Eigenvalues --- 0.26973 0.31417 0.32283 0.32632 0.33682 Eigenvalues --- 0.34630 0.35199 0.35557 0.35770 0.35823 Eigenvalues --- 0.36995 0.40861 0.41991 0.43354 0.45889 Eigenvalues --- 0.47772 0.49477 0.52146 0.952121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.49676757D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00337 -0.00337 Iteration 1 RMS(Cart)= 0.00015768 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28746 0.00001 -0.00000 0.00001 0.00001 2.28746 R2 2.79086 -0.00000 0.00000 -0.00001 -0.00001 2.79085 R3 2.09889 0.00001 0.00000 0.00002 0.00002 2.09892 R4 2.66317 -0.00002 -0.00000 0.00001 0.00001 2.66318 R5 2.63984 -0.00003 -0.00000 -0.00001 -0.00001 2.63983 R6 2.59206 0.00002 0.00000 0.00004 0.00004 2.59210 R7 2.04719 -0.00000 -0.00000 -0.00001 -0.00001 2.04718 R8 2.62555 0.00002 0.00000 -0.00003 -0.00003 2.62552 R9 2.59542 -0.00000 -0.00000 -0.00001 -0.00001 2.59541 R10 2.60769 0.00003 -0.00000 0.00000 0.00000 2.60770 R11 2.58146 -0.00001 0.00000 -0.00002 -0.00002 2.58143 R12 2.63689 0.00000 0.00000 0.00002 0.00002 2.63691 R13 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R14 2.04529 -0.00001 0.00000 -0.00002 -0.00002 2.04527 R15 2.71519 -0.00002 -0.00000 -0.00005 -0.00005 2.71514 R16 2.70571 0.00002 -0.00000 0.00007 0.00007 2.70579 R17 2.06869 0.00000 0.00000 -0.00000 -0.00000 2.06869 R18 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 A1 2.18014 0.00011 -0.00000 0.00010 0.00009 2.18023 A2 2.09867 0.00007 -0.00000 -0.00007 -0.00007 2.09860 A3 2.00270 0.00008 0.00000 -0.00002 -0.00002 2.00268 A4 2.06955 -0.00001 0.00000 -0.00002 -0.00002 2.06953 A5 2.09977 0.00000 -0.00000 0.00004 0.00004 2.09981 A6 2.11028 0.00012 -0.00000 0.00000 0.00000 2.11028 A7 2.04158 -0.00007 0.00000 -0.00001 -0.00001 2.04157 A8 2.11827 0.00003 0.00000 -0.00000 -0.00000 2.11826 A9 2.12334 0.00003 -0.00000 0.00001 0.00001 2.12335 A10 2.12573 -0.00000 0.00000 0.00001 0.00001 2.12574 A11 2.24379 0.00001 -0.00000 -0.00000 -0.00000 2.24379 A12 1.91324 -0.00001 0.00000 -0.00000 -0.00000 1.91323 A13 2.13258 0.00002 -0.00000 -0.00001 -0.00001 2.13257 A14 1.91584 -0.00000 -0.00000 0.00002 0.00002 1.91586 A15 2.23456 -0.00002 0.00000 -0.00001 -0.00000 2.23456 A16 2.03776 0.00000 0.00000 0.00002 0.00002 2.03778 A17 2.11675 0.00000 0.00000 0.00000 0.00000 2.11675 A18 2.12865 -0.00000 -0.00000 -0.00002 -0.00002 2.12863 A19 2.11805 -0.00006 0.00000 -0.00001 -0.00001 2.11805 A20 2.06595 0.00003 0.00000 0.00001 0.00001 2.06596 A21 2.09917 0.00003 -0.00000 -0.00000 -0.00000 2.09917 A22 1.84729 0.00001 0.00000 0.00003 0.00003 1.84732 A23 1.87534 -0.00001 0.00000 -0.00002 -0.00002 1.87532 A24 1.90502 0.00002 0.00000 0.00003 0.00003 1.90506 A25 1.90774 -0.00002 0.00000 -0.00003 -0.00003 1.90771 A26 1.91302 0.00002 -0.00000 0.00005 0.00004 1.91306 A27 1.91133 -0.00001 0.00000 -0.00004 -0.00004 1.91129 A28 1.94986 -0.00000 -0.00000 0.00001 0.00000 1.94986 A29 1.84539 -0.00000 0.00000 0.00001 0.00001 1.84540 D1 2.67036 0.00567 -0.00000 0.00000 0.00000 2.67036 D2 -0.38125 0.00418 0.00001 -0.00026 -0.00025 -0.38150 D3 -0.40879 0.00074 0.00000 -0.00003 -0.00002 -0.40881 D4 2.82279 -0.00074 0.00001 -0.00029 -0.00027 2.82252 D5 -3.05581 -0.00080 0.00000 -0.00033 -0.00033 -3.05614 D6 0.08658 -0.00090 0.00001 -0.00023 -0.00023 0.08635 D7 -0.00477 0.00069 -0.00001 -0.00007 -0.00007 -0.00484 D8 3.13762 0.00059 -0.00000 0.00003 0.00003 3.13765 D9 3.07578 0.00080 -0.00000 0.00026 0.00025 3.07603 D10 -0.06135 0.00090 -0.00001 0.00020 0.00020 -0.06115 D11 0.02630 -0.00071 0.00001 -0.00001 -0.00000 0.02629 D12 -3.11083 -0.00061 0.00000 -0.00006 -0.00006 -3.11089 D13 -0.01250 -0.00030 0.00000 0.00010 0.00011 -0.01240 D14 -3.11933 -0.00022 0.00000 -0.00008 -0.00008 -3.11941 D15 3.12829 -0.00019 0.00000 0.00001 0.00001 3.12830 D16 0.02147 -0.00011 -0.00000 -0.00018 -0.00018 0.02128 D17 0.00902 -0.00010 0.00000 -0.00007 -0.00007 0.00896 D18 -3.11279 0.00003 -0.00000 -0.00004 -0.00004 -3.11282 D19 3.12175 -0.00017 0.00000 0.00009 0.00009 3.12184 D20 -0.00005 -0.00003 0.00000 0.00012 0.00012 0.00007 D21 -3.03880 -0.00003 -0.00000 -0.00001 -0.00002 -3.03882 D22 0.13416 0.00005 -0.00001 -0.00018 -0.00019 0.13397 D23 0.01195 0.00011 -0.00000 -0.00001 -0.00001 0.01194 D24 -3.13753 0.00022 -0.00000 -0.00000 -0.00001 -3.13754 D25 3.12990 -0.00005 0.00000 -0.00005 -0.00005 3.12986 D26 -0.01958 0.00006 0.00000 -0.00004 -0.00004 -0.01962 D27 -0.13368 0.00000 0.00001 -0.00001 -0.00000 -0.13368 D28 3.02917 0.00015 0.00000 0.00002 0.00003 3.02920 D29 -0.02913 0.00030 -0.00000 0.00005 0.00005 -0.02909 D30 3.10791 0.00020 0.00000 0.00010 0.00010 3.10802 D31 3.12041 0.00019 -0.00000 0.00004 0.00004 3.12045 D32 -0.02573 0.00009 0.00000 0.00009 0.00010 -0.02563 D33 0.21431 0.00002 -0.00001 -0.00011 -0.00012 0.21419 D34 -1.85888 -0.00000 -0.00001 -0.00017 -0.00018 -1.85906 D35 2.28698 -0.00000 -0.00001 -0.00018 -0.00019 2.28679 D36 -0.21388 -0.00004 0.00001 0.00018 0.00019 -0.21369 D37 1.85416 -0.00002 0.00001 0.00023 0.00024 1.85440 D38 -2.28424 -0.00001 0.00001 0.00024 0.00025 -2.28398 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-9.320046D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2105 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4769 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4093 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3969 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3717 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0833 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3894 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3734 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3799 -DE/DX = 0.0 ! ! R11 R(6,11) 1.366 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4368 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4318 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0947 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0893 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.9125 -DE/DX = 0.0001 ! ! A2 A(1,2,17) 120.2451 -DE/DX = 0.0001 ! ! A3 A(3,2,17) 114.7461 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 118.5766 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.3082 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9101 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 116.9738 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.3677 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.6585 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.7952 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.56 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6204 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.1879 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.7696 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.0311 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.7551 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.2807 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.9626 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3555 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 118.3704 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.2736 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.8421 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.449 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1499 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3053 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.608 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5113 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7185 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.7328 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 153.0001 -DE/DX = 0.0057 ! ! D2 D(1,2,3,8) -21.8443 -DE/DX = 0.0042 ! ! D3 D(17,2,3,4) -23.4217 -DE/DX = 0.0007 ! ! D4 D(17,2,3,8) 161.7339 -DE/DX = -0.0007 ! ! D5 D(2,3,4,5) -175.0853 -DE/DX = -0.0008 ! ! D6 D(2,3,4,16) 4.9604 -DE/DX = -0.0009 ! ! D7 D(8,3,4,5) -0.2731 -DE/DX = 0.0007 ! ! D8 D(8,3,4,16) 179.7725 -DE/DX = 0.0006 ! ! D9 D(2,3,8,7) 176.2294 -DE/DX = 0.0008 ! ! D10 D(2,3,8,9) -3.515 -DE/DX = 0.0009 ! ! D11 D(4,3,8,7) 1.5068 -DE/DX = -0.0007 ! ! D12 D(4,3,8,9) -178.2376 -DE/DX = -0.0006 ! ! D13 D(3,4,5,6) -0.7164 -DE/DX = -0.0003 ! ! D14 D(3,4,5,13) -178.7243 -DE/DX = -0.0002 ! ! D15 D(16,4,5,6) 179.2379 -DE/DX = -0.0002 ! ! D16 D(16,4,5,13) 1.2299 -DE/DX = -0.0001 ! ! D17 D(4,5,6,7) 0.5169 -DE/DX = -0.0001 ! ! D18 D(4,5,6,11) -178.3495 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.8633 -DE/DX = -0.0002 ! ! D20 D(13,5,6,11) -0.0031 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -174.1106 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.6868 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.6847 -DE/DX = 0.0001 ! ! D24 D(5,6,7,10) -179.7675 -DE/DX = 0.0002 ! ! D25 D(11,6,7,8) 179.3303 -DE/DX = -0.0001 ! ! D26 D(11,6,7,10) -1.1219 -DE/DX = 0.0001 ! ! D27 D(5,6,11,12) -7.6592 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 173.5588 -DE/DX = 0.0002 ! ! D29 D(6,7,8,3) -1.6692 -DE/DX = 0.0003 ! ! D30 D(6,7,8,9) 178.0704 -DE/DX = 0.0002 ! ! D31 D(10,7,8,3) 178.7863 -DE/DX = 0.0002 ! ! D32 D(10,7,8,9) -1.4741 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 12.2792 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -106.5058 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 131.0345 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -12.2544 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 106.2355 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.8771 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01644018 RMS(Int)= 0.01112010 Iteration 2 RMS(Cart)= 0.00052868 RMS(Int)= 0.01110506 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.01110506 Iteration 1 RMS(Cart)= 0.00699428 RMS(Int)= 0.00471942 Iteration 2 RMS(Cart)= 0.00297615 RMS(Int)= 0.00526445 Iteration 3 RMS(Cart)= 0.00126579 RMS(Int)= 0.00577279 Iteration 4 RMS(Cart)= 0.00053832 RMS(Int)= 0.00602553 Iteration 5 RMS(Cart)= 0.00022894 RMS(Int)= 0.00613864 Iteration 6 RMS(Cart)= 0.00009737 RMS(Int)= 0.00618769 Iteration 7 RMS(Cart)= 0.00004141 RMS(Int)= 0.00620872 Iteration 8 RMS(Cart)= 0.00001761 RMS(Int)= 0.00621769 Iteration 9 RMS(Cart)= 0.00000749 RMS(Int)= 0.00622151 Iteration 10 RMS(Cart)= 0.00000319 RMS(Int)= 0.00622314 Iteration 11 RMS(Cart)= 0.00000135 RMS(Int)= 0.00622383 Iteration 12 RMS(Cart)= 0.00000058 RMS(Int)= 0.00622412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.069605 -0.435878 1.487422 2 6 0 0.012942 0.019850 1.192274 3 6 0 1.197237 0.023696 2.074627 4 6 0 2.467063 0.223155 1.497536 5 6 0 3.549384 0.143865 2.336551 6 6 0 3.404387 -0.096602 3.697560 7 6 0 2.168632 -0.276789 4.285368 8 6 0 1.058291 -0.224816 3.441903 9 1 0 0.063695 -0.384525 3.837714 10 1 0 2.072592 -0.454011 5.348254 11 8 0 4.629854 -0.088562 4.301025 12 6 0 5.591344 -0.012158 3.236150 13 8 0 4.879074 0.313354 2.037340 14 1 0 6.078979 -0.985507 3.121314 15 1 0 6.310644 0.775501 3.456920 16 1 0 2.580606 0.427591 0.439758 17 1 0 0.153238 0.544816 0.223570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211078 0.000000 3 C 2.386334 1.476860 0.000000 4 C 3.597561 2.481376 1.408998 0.000000 5 C 4.732038 3.719028 2.369734 1.371733 0.000000 6 C 5.001642 4.218046 2.742243 2.412659 1.389674 7 C 4.282522 3.781828 2.433368 2.847983 2.425142 8 C 2.896979 2.492679 1.396607 2.442515 2.750140 9 H 2.609766 2.676648 2.135424 3.409088 3.831802 10 H 4.977927 4.662497 3.422147 3.929655 3.407158 11 O 6.365597 5.567042 4.092958 3.554487 2.254017 12 C 6.899698 5.941130 4.545174 3.583195 2.236789 13 O 6.020843 4.947678 3.693402 2.473322 1.373438 14 H 7.353500 6.444280 5.093668 4.140466 2.879269 15 H 7.733980 6.735033 5.350035 4.349412 3.046104 16 H 3.894512 2.706553 2.179366 1.083319 2.148686 17 H 2.013561 1.110702 2.188129 2.660872 4.019858 6 7 8 9 10 6 C 0.000000 7 C 1.380244 0.000000 8 C 2.363464 1.395346 0.000000 9 H 3.356004 2.154707 1.082309 0.000000 10 H 2.150863 1.081831 2.171523 2.514404 0.000000 11 O 1.366017 2.468458 3.675964 4.599136 2.787442 12 C 2.236697 3.589686 4.542701 5.572741 4.127692 13 O 2.258119 3.570490 4.106192 5.188088 4.407647 14 H 2.876744 4.141028 5.088098 6.087532 4.614422 15 H 3.043814 4.353148 5.346781 6.365142 4.801035 16 H 3.400980 3.931232 3.428696 4.305865 5.012847 17 H 4.801041 4.608151 3.430616 3.732791 5.562730 11 12 13 14 15 11 O 0.000000 12 C 1.436753 0.000000 13 O 2.312556 1.431933 0.000000 14 H 2.072726 1.094708 2.074081 0.000000 15 H 2.069825 1.089283 2.068376 1.807609 0.000000 16 H 4.401728 4.132521 2.801477 4.628845 4.810144 17 H 6.088258 6.241703 5.067234 6.771501 6.958550 16 17 16 H 0.000000 17 H 2.439794 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3788733 0.6995488 0.5843470 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7495973242 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.015609 0.035930 0.015026 Rot= 0.999996 -0.000437 -0.001179 0.002490 Ang= -0.32 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(RB3LYP) = -534.265234471 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000519078 -0.000442192 -0.000530972 2 6 -0.002693825 0.007671703 0.004066645 3 6 -0.000217978 -0.004483411 -0.002277174 4 6 0.000512367 0.002265939 0.000836997 5 6 0.000011270 0.000315122 -0.000085264 6 6 0.000131535 0.000004820 -0.000034648 7 6 -0.000007220 0.000203881 -0.000116419 8 6 0.000412251 -0.001182376 0.000283832 9 1 -0.000023880 -0.000039229 -0.000201679 10 1 0.000019544 0.000035773 0.000006193 11 8 -0.000187250 -0.000066212 -0.000028073 12 6 0.000016399 0.000212862 -0.000069156 13 8 0.000051615 0.000041617 0.000127808 14 1 -0.000058696 -0.000011218 0.000000431 15 1 0.000034949 -0.000034477 0.000004048 16 1 -0.000050102 -0.000267532 -0.000011500 17 1 0.001529944 -0.004225070 -0.001971070 ------------------------------------------------------------------- Cartesian Forces: Max 0.007671703 RMS 0.001662562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005094568 RMS 0.000765578 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 19 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00143 0.01188 0.01705 0.02008 0.02128 Eigenvalues --- 0.02192 0.02243 0.02318 0.02767 0.02995 Eigenvalues --- 0.04640 0.09006 0.09354 0.09623 0.12095 Eigenvalues --- 0.13323 0.14466 0.15688 0.15934 0.16337 Eigenvalues --- 0.18913 0.21622 0.21976 0.22712 0.24377 Eigenvalues --- 0.26969 0.31418 0.32285 0.32632 0.33683 Eigenvalues --- 0.34630 0.35201 0.35557 0.35770 0.35823 Eigenvalues --- 0.36995 0.40859 0.41996 0.43352 0.45889 Eigenvalues --- 0.47773 0.49478 0.52147 0.952121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11269651D-03 EMin= 1.43167613D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02146536 RMS(Int)= 0.00128777 Iteration 2 RMS(Cart)= 0.00118175 RMS(Int)= 0.00035607 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00035607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035607 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28861 -0.00043 0.00000 -0.00000 -0.00000 2.28860 R2 2.79086 -0.00043 0.00000 -0.00322 -0.00322 2.78764 R3 2.09892 -0.00008 0.00000 0.00013 0.00013 2.09906 R4 2.66262 0.00052 0.00000 0.00101 0.00101 2.66363 R5 2.63920 0.00018 0.00000 0.00142 0.00142 2.64063 R6 2.59220 -0.00009 0.00000 -0.00025 -0.00025 2.59195 R7 2.04718 -0.00004 0.00000 -0.00005 -0.00005 2.04713 R8 2.62610 -0.00013 0.00000 -0.00068 -0.00068 2.62542 R9 2.59542 0.00002 0.00000 0.00028 0.00028 2.59570 R10 2.60828 -0.00006 0.00000 0.00042 0.00042 2.60870 R11 2.58140 -0.00016 0.00000 -0.00130 -0.00130 2.58010 R12 2.63682 -0.00005 0.00000 -0.00093 -0.00092 2.63590 R13 2.04437 -0.00000 0.00000 0.00002 0.00002 2.04438 R14 2.04527 -0.00005 0.00000 -0.00011 -0.00011 2.04516 R15 2.71507 0.00002 0.00000 0.00043 0.00043 2.71550 R16 2.70596 -0.00009 0.00000 -0.00000 -0.00000 2.70596 R17 2.06870 -0.00002 0.00000 -0.00013 -0.00013 2.06857 R18 2.05845 -0.00000 0.00000 0.00003 0.00003 2.05847 A1 2.17995 0.00039 0.00000 0.00647 0.00458 2.18452 A2 2.09822 -0.00002 0.00000 0.00173 -0.00016 2.09806 A3 2.00264 -0.00003 0.00000 -0.00086 -0.00275 1.99989 A4 2.06958 0.00069 0.00000 0.00064 0.00063 2.07022 A5 2.09979 -0.00017 0.00000 0.00146 0.00145 2.10124 A6 2.11277 -0.00048 0.00000 -0.00250 -0.00253 2.11024 A7 2.04023 0.00030 0.00000 0.00174 0.00171 2.04195 A8 2.11892 -0.00022 0.00000 -0.00186 -0.00185 2.11708 A9 2.12402 -0.00008 0.00000 0.00013 0.00014 2.12416 A10 2.12552 -0.00009 0.00000 -0.00023 -0.00025 2.12527 A11 2.24401 0.00011 0.00000 0.00052 0.00053 2.24454 A12 1.91318 -0.00002 0.00000 -0.00017 -0.00017 1.91301 A13 2.13305 0.00002 0.00000 -0.00020 -0.00021 2.13284 A14 1.91562 0.00005 0.00000 0.00070 0.00070 1.91632 A15 2.23423 -0.00007 0.00000 -0.00043 -0.00042 2.23381 A16 2.03773 0.00013 0.00000 0.00026 0.00026 2.03799 A17 2.11681 -0.00008 0.00000 -0.00041 -0.00041 2.11640 A18 2.12864 -0.00004 0.00000 0.00015 0.00015 2.12879 A19 2.11677 0.00013 0.00000 0.00115 0.00114 2.11791 A20 2.06657 -0.00026 0.00000 -0.00241 -0.00241 2.06416 A21 2.09982 0.00013 0.00000 0.00128 0.00129 2.10111 A22 1.84756 0.00000 0.00000 0.00053 0.00052 1.84808 A23 1.87519 -0.00002 0.00000 -0.00005 -0.00006 1.87513 A24 1.90558 -0.00004 0.00000 -0.00067 -0.00067 1.90491 A25 1.90725 0.00003 0.00000 0.00010 0.00010 1.90736 A26 1.91333 -0.00003 0.00000 0.00043 0.00043 1.91376 A27 1.91109 0.00005 0.00000 0.00015 0.00015 1.91124 A28 1.94986 0.00000 0.00000 0.00004 0.00004 1.94990 A29 1.84537 -0.00001 0.00000 0.00050 0.00049 1.84586 D1 2.82743 -0.00027 0.00000 0.00000 0.00000 2.82744 D2 -0.26548 -0.00110 0.00000 0.00945 0.00947 -0.25601 D3 -0.38828 0.00509 0.00000 0.11477 0.11473 -0.27355 D4 2.80200 0.00426 0.00000 0.12422 0.12420 2.92619 D5 -3.07811 -0.00084 0.00000 -0.00559 -0.00559 -3.08370 D6 0.06150 -0.00071 0.00000 -0.00184 -0.00184 0.05966 D7 0.01442 0.00001 0.00000 -0.01499 -0.01499 -0.00057 D8 -3.12916 0.00015 0.00000 -0.01124 -0.01124 -3.14040 D9 3.09823 0.00080 0.00000 -0.00001 -0.00001 3.09822 D10 -0.03623 0.00067 0.00000 -0.00347 -0.00348 -0.03971 D11 0.00654 -0.00009 0.00000 0.00958 0.00958 0.01612 D12 -3.12792 -0.00022 0.00000 0.00612 0.00611 -3.12181 D13 -0.02067 0.00006 0.00000 0.01071 0.01072 -0.00995 D14 -3.12536 0.00011 0.00000 0.00622 0.00622 -3.11914 D15 3.12291 -0.00008 0.00000 0.00696 0.00696 3.12988 D16 0.01822 -0.00003 0.00000 0.00246 0.00246 0.02068 D17 0.00615 -0.00005 0.00000 -0.00080 -0.00079 0.00536 D18 -3.11191 0.00000 0.00000 -0.00370 -0.00370 -3.11561 D19 3.11712 -0.00009 0.00000 0.00295 0.00296 3.12007 D20 -0.00094 -0.00003 0.00000 0.00005 0.00005 -0.00090 D21 -3.03963 -0.00004 0.00000 0.00045 0.00045 -3.03917 D22 0.13526 0.00001 0.00000 -0.00360 -0.00360 0.13166 D23 0.01497 -0.00003 0.00000 -0.00511 -0.00511 0.00986 D24 -3.13153 0.00010 0.00000 -0.00466 -0.00467 -3.13620 D25 3.12846 -0.00010 0.00000 -0.00163 -0.00162 3.12683 D26 -0.01805 0.00003 0.00000 -0.00118 -0.00118 -0.01923 D27 -0.13343 0.00004 0.00000 0.00354 0.00354 -0.12989 D28 3.03343 0.00010 0.00000 0.00042 0.00041 3.03384 D29 -0.02094 0.00010 0.00000 0.00068 0.00067 -0.02028 D30 3.11339 0.00023 0.00000 0.00419 0.00419 3.11757 D31 3.12560 -0.00003 0.00000 0.00023 0.00022 3.12582 D32 -0.02326 0.00010 0.00000 0.00374 0.00374 -0.01951 D33 0.21475 -0.00004 0.00000 -0.00577 -0.00577 0.20897 D34 -1.85903 0.00003 0.00000 -0.00588 -0.00588 -1.86491 D35 2.28678 0.00003 0.00000 -0.00557 -0.00557 2.28121 D36 -0.21481 0.00003 0.00000 0.00580 0.00580 -0.20901 D37 1.85398 -0.00005 0.00000 0.00520 0.00520 1.85918 D38 -2.28437 -0.00003 0.00000 0.00563 0.00563 -2.27874 Item Value Threshold Converged? Maximum Force 0.005130 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.140778 0.001800 NO RMS Displacement 0.021401 0.001200 NO Predicted change in Energy=-5.748040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.079466 -0.402416 1.493136 2 6 0 0.007462 0.045286 1.201838 3 6 0 1.192266 0.038787 2.080635 4 6 0 2.463040 0.231183 1.501929 5 6 0 3.546943 0.149355 2.338438 6 6 0 3.404640 -0.099580 3.697839 7 6 0 2.169822 -0.285194 4.286449 8 6 0 1.057880 -0.223489 3.446565 9 1 0 0.063313 -0.382718 3.842478 10 1 0 2.076353 -0.473288 5.347704 11 8 0 4.630411 -0.097251 4.299179 12 6 0 5.590979 -0.010482 3.233960 13 8 0 4.876408 0.318886 2.037576 14 1 0 6.082391 -0.981207 3.113781 15 1 0 6.307192 0.778850 3.458825 16 1 0 2.574506 0.435938 0.444019 17 1 0 0.184217 0.470319 0.190937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211076 0.000000 3 C 2.387590 1.475157 0.000000 4 C 3.598733 2.480822 1.409533 0.000000 5 C 4.735256 3.718953 2.371326 1.371600 0.000000 6 C 5.005960 4.218036 2.743919 2.412060 1.389313 7 C 4.286516 3.781514 2.434378 2.847134 2.424879 8 C 2.901060 2.492873 1.397359 2.441886 2.749980 9 H 2.612611 2.675684 2.134547 3.407893 3.831568 10 H 4.982160 4.662342 3.423094 3.928841 3.406759 11 O 6.369435 5.566462 4.094055 3.553867 2.253714 12 C 6.904992 5.942077 4.547665 3.583620 2.237318 13 O 6.024047 4.947722 3.695025 2.473652 1.373586 14 H 7.365710 6.450889 5.101088 4.143387 2.882330 15 H 7.734471 6.731917 5.348791 4.348205 3.044751 16 H 3.892943 2.704924 2.178722 1.083293 2.148624 17 H 2.013526 1.110773 2.184798 2.639871 4.002837 6 7 8 9 10 6 C 0.000000 7 C 1.380467 0.000000 8 C 2.363424 1.394858 0.000000 9 H 3.356420 2.154995 1.082250 0.000000 10 H 2.150827 1.081841 2.171179 2.515202 0.000000 11 O 1.365331 2.467789 3.675033 4.598745 2.786399 12 C 2.236783 3.589918 4.543078 5.573504 4.127312 13 O 2.257806 3.570427 4.106163 5.188044 4.407357 14 H 2.879017 4.143402 5.092209 6.092495 4.614839 15 H 3.041969 4.351434 5.344166 6.362583 4.799554 16 H 3.400478 3.930403 3.427868 4.304162 5.012084 17 H 4.795234 4.613746 3.441478 3.751805 5.573403 11 12 13 14 15 11 O 0.000000 12 C 1.436980 0.000000 13 O 2.312689 1.431931 0.000000 14 H 2.072388 1.094640 2.074331 0.000000 15 H 2.070107 1.089298 2.068491 1.807592 0.000000 16 H 4.401511 4.133058 2.802121 4.630463 4.810362 17 H 6.080167 6.222879 5.044766 6.740801 6.947309 16 17 16 H 0.000000 17 H 2.403896 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3816169 0.6992188 0.5839133 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7321186146 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.011570 0.048481 0.011773 Rot= 0.999996 -0.002569 -0.000768 0.001202 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.265800390 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000622942 0.003195324 0.001420039 2 6 0.000851117 -0.003278537 -0.001930329 3 6 -0.000011861 -0.002539831 0.000101411 4 6 -0.000167828 0.002834558 0.000501619 5 6 0.000025600 -0.000100270 -0.000149468 6 6 -0.000171241 0.000034806 0.000067261 7 6 -0.000019455 0.000030291 -0.000015932 8 6 0.000043329 -0.000055151 -0.000043592 9 1 -0.000047164 -0.000023147 0.000022193 10 1 0.000011450 -0.000010030 -0.000003582 11 8 0.000066408 -0.000069666 0.000080716 12 6 -0.000084458 0.000127356 -0.000084533 13 8 0.000039182 -0.000030392 0.000050746 14 1 -0.000027830 0.000006625 -0.000041057 15 1 0.000035073 -0.000009406 0.000004422 16 1 0.000026590 -0.000022527 -0.000010148 17 1 0.000054030 -0.000090003 0.000030237 ------------------------------------------------------------------- Cartesian Forces: Max 0.003278537 RMS 0.000915424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003786886 RMS 0.000545525 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 19 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.66D-04 DEPred=-5.75D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.5968D+00 5.1796D-01 Trust test= 9.85D-01 RLast= 1.73D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.01190 0.01705 0.02010 0.02130 Eigenvalues --- 0.02188 0.02243 0.02319 0.02771 0.02994 Eigenvalues --- 0.04695 0.09006 0.09353 0.09621 0.12096 Eigenvalues --- 0.13314 0.14467 0.15680 0.15936 0.16338 Eigenvalues --- 0.18915 0.21644 0.21960 0.22727 0.24384 Eigenvalues --- 0.26974 0.31419 0.32285 0.32634 0.33683 Eigenvalues --- 0.34630 0.35200 0.35558 0.35770 0.35823 Eigenvalues --- 0.36991 0.40861 0.41996 0.43361 0.45889 Eigenvalues --- 0.47773 0.49481 0.52145 0.952001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.97386606D-06 EMin= 1.43289685D-03 Quartic linear search produced a step of 0.01737. Iteration 1 RMS(Cart)= 0.00124750 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000629 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28860 -0.00028 -0.00000 -0.00030 -0.00030 2.28830 R2 2.78764 0.00006 -0.00006 0.00035 0.00029 2.78793 R3 2.09906 -0.00005 0.00000 -0.00021 -0.00021 2.09885 R4 2.66363 0.00000 0.00002 -0.00008 -0.00006 2.66357 R5 2.64063 -0.00002 0.00002 0.00003 0.00006 2.64069 R6 2.59195 -0.00011 -0.00000 -0.00020 -0.00020 2.59175 R7 2.04713 0.00001 -0.00000 0.00005 0.00005 2.04717 R8 2.62542 0.00008 -0.00001 0.00018 0.00017 2.62559 R9 2.59570 -0.00004 0.00000 -0.00012 -0.00012 2.59558 R10 2.60870 -0.00003 0.00001 -0.00007 -0.00006 2.60864 R11 2.58010 0.00007 -0.00002 0.00020 0.00018 2.58028 R12 2.63590 -0.00004 -0.00002 -0.00010 -0.00012 2.63578 R13 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R14 2.04516 0.00005 -0.00000 0.00014 0.00014 2.04530 R15 2.71550 0.00005 0.00001 0.00017 0.00018 2.71568 R16 2.70596 -0.00010 -0.00000 -0.00049 -0.00049 2.70546 R17 2.06857 -0.00001 -0.00000 -0.00001 -0.00001 2.06856 R18 2.05847 0.00002 0.00000 0.00009 0.00009 2.05857 A1 2.18452 -0.00025 0.00008 -0.00142 -0.00138 2.18315 A2 2.09806 0.00023 -0.00000 0.00092 0.00089 2.09895 A3 1.99989 0.00013 -0.00005 0.00050 0.00042 2.00031 A4 2.07022 0.00017 0.00001 0.00103 0.00104 2.07126 A5 2.10124 -0.00017 0.00003 -0.00112 -0.00110 2.10014 A6 2.11024 0.00005 -0.00004 -0.00002 -0.00006 2.11017 A7 2.04195 -0.00002 0.00003 -0.00001 0.00002 2.04197 A8 2.11708 0.00004 -0.00003 0.00033 0.00029 2.11737 A9 2.12416 -0.00001 0.00000 -0.00032 -0.00031 2.12384 A10 2.12527 -0.00002 -0.00000 0.00002 0.00002 2.12528 A11 2.24454 -0.00002 0.00001 -0.00016 -0.00016 2.24439 A12 1.91301 0.00004 -0.00000 0.00012 0.00012 1.91312 A13 2.13284 0.00003 -0.00000 -0.00000 -0.00001 2.13283 A14 1.91632 -0.00005 0.00001 -0.00013 -0.00012 1.91621 A15 2.23381 0.00002 -0.00001 0.00015 0.00014 2.23395 A16 2.03799 -0.00002 0.00000 -0.00007 -0.00007 2.03792 A17 2.11640 0.00000 -0.00001 0.00002 0.00001 2.11641 A18 2.12879 0.00002 0.00000 0.00005 0.00006 2.12885 A19 2.11791 -0.00002 0.00002 0.00008 0.00010 2.11800 A20 2.06416 0.00001 -0.00004 0.00000 -0.00004 2.06412 A21 2.10111 0.00000 0.00002 -0.00008 -0.00006 2.10106 A22 1.84808 -0.00004 0.00001 -0.00007 -0.00006 1.84802 A23 1.87513 0.00006 -0.00000 0.00028 0.00028 1.87541 A24 1.90491 0.00001 -0.00001 -0.00017 -0.00018 1.90472 A25 1.90736 -0.00001 0.00000 0.00017 0.00017 1.90753 A26 1.91376 -0.00007 0.00001 -0.00051 -0.00051 1.91325 A27 1.91124 0.00001 0.00000 0.00047 0.00047 1.91171 A28 1.94990 -0.00000 0.00000 -0.00021 -0.00021 1.94969 A29 1.84586 -0.00001 0.00001 0.00002 0.00003 1.84588 D1 2.82744 0.00379 0.00000 0.00000 -0.00000 2.82743 D2 -0.25601 0.00282 0.00016 0.00216 0.00232 -0.25369 D3 -0.27355 0.00057 0.00199 0.00000 0.00199 -0.27156 D4 2.92619 -0.00040 0.00216 0.00216 0.00431 2.93051 D5 -3.08370 -0.00051 -0.00010 0.00194 0.00184 -3.08186 D6 0.05966 -0.00059 -0.00003 0.00131 0.00128 0.06093 D7 -0.00057 0.00046 -0.00026 -0.00027 -0.00053 -0.00110 D8 -3.14040 0.00038 -0.00020 -0.00090 -0.00110 -3.14149 D9 3.09822 0.00053 -0.00000 -0.00161 -0.00161 3.09661 D10 -0.03971 0.00060 -0.00006 -0.00117 -0.00123 -0.04094 D11 0.01612 -0.00046 0.00017 0.00056 0.00073 0.01685 D12 -3.12181 -0.00039 0.00011 0.00101 0.00111 -3.12069 D13 -0.00995 -0.00021 0.00019 -0.00023 -0.00004 -0.00999 D14 -3.11914 -0.00013 0.00011 0.00082 0.00092 -3.11822 D15 3.12988 -0.00012 0.00012 0.00040 0.00052 3.13040 D16 0.02068 -0.00005 0.00004 0.00145 0.00149 0.02217 D17 0.00536 -0.00005 -0.00001 0.00047 0.00045 0.00581 D18 -3.11561 0.00002 -0.00006 -0.00027 -0.00033 -3.11594 D19 3.12007 -0.00012 0.00005 -0.00040 -0.00035 3.11972 D20 -0.00090 -0.00005 0.00000 -0.00114 -0.00114 -0.00203 D21 -3.03917 -0.00004 0.00001 -0.00062 -0.00061 -3.03978 D22 0.13166 0.00003 -0.00006 0.00032 0.00026 0.13192 D23 0.00986 0.00007 -0.00009 -0.00018 -0.00027 0.00960 D24 -3.13620 0.00013 -0.00008 -0.00092 -0.00100 -3.13720 D25 3.12683 -0.00002 -0.00003 0.00070 0.00067 3.12750 D26 -0.01923 0.00004 -0.00002 -0.00005 -0.00007 -0.01929 D27 -0.12989 0.00005 0.00006 0.00147 0.00153 -0.12836 D28 3.03384 0.00013 0.00001 0.00069 0.00069 3.03453 D29 -0.02028 0.00019 0.00001 -0.00033 -0.00032 -0.02059 D30 3.11757 0.00012 0.00007 -0.00078 -0.00071 3.11687 D31 3.12582 0.00013 0.00000 0.00042 0.00042 3.12624 D32 -0.01951 0.00006 0.00007 -0.00003 0.00003 -0.01948 D33 0.20897 -0.00002 -0.00010 -0.00122 -0.00132 0.20765 D34 -1.86491 0.00002 -0.00010 -0.00067 -0.00078 -1.86569 D35 2.28121 0.00003 -0.00010 -0.00041 -0.00051 2.28070 D36 -0.20901 -0.00001 0.00010 0.00055 0.00065 -0.20836 D37 1.85918 -0.00000 0.00009 0.00022 0.00031 1.85949 D38 -2.27874 -0.00004 0.00010 -0.00008 0.00002 -2.27872 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006201 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-1.139964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.078845 -0.402422 1.496166 2 6 0 0.007084 0.045454 1.202088 3 6 0 1.192530 0.040550 2.080287 4 6 0 2.463511 0.232223 1.501876 5 6 0 3.547136 0.149486 2.338478 6 6 0 3.404454 -0.099632 3.697898 7 6 0 2.169482 -0.285025 4.286175 8 6 0 1.057839 -0.222578 3.446055 9 1 0 0.063115 -0.382258 3.841599 10 1 0 2.075767 -0.474164 5.347222 11 8 0 4.630329 -0.098655 4.299248 12 6 0 5.590896 -0.010483 3.234013 13 8 0 4.876573 0.319198 2.037882 14 1 0 6.082443 -0.981019 3.112920 15 1 0 6.307196 0.778610 3.459678 16 1 0 2.575663 0.436655 0.443951 17 1 0 0.183185 0.467038 0.189748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210916 0.000000 3 C 2.386748 1.475310 0.000000 4 C 3.598762 2.481690 1.409500 0.000000 5 C 4.734320 3.719432 2.371223 1.371493 0.000000 6 C 5.003926 4.218085 2.743889 2.412057 1.389403 7 C 4.283638 3.781108 2.434415 2.847160 2.424924 8 C 2.898245 2.492251 1.397391 2.441841 2.749865 9 H 2.608742 2.674528 2.134612 3.407901 3.831517 10 H 4.978690 4.661716 3.423143 3.928870 3.406818 11 O 6.367434 5.566648 4.094097 3.553854 2.253775 12 C 6.903562 5.942290 4.547451 3.583259 2.237080 13 O 6.023387 4.948273 3.694809 2.473406 1.373522 14 H 7.364286 6.450962 5.101096 4.142957 2.881941 15 H 7.733293 6.732432 5.348575 4.348039 3.044802 16 H 3.894436 2.706548 2.178887 1.083317 2.148362 17 H 2.013804 1.110664 2.185133 2.641345 4.004253 6 7 8 9 10 6 C 0.000000 7 C 1.380433 0.000000 8 C 2.363291 1.394795 0.000000 9 H 3.356348 2.154967 1.082325 0.000000 10 H 2.150803 1.081840 2.171154 2.515177 0.000000 11 O 1.365428 2.467929 3.675049 4.598839 2.786583 12 C 2.236888 3.590055 4.542968 5.573486 4.127564 13 O 2.257921 3.570469 4.105996 5.187949 4.407456 14 H 2.879352 4.143936 5.092432 6.092766 4.615459 15 H 3.042034 4.351447 5.343998 6.362548 4.799714 16 H 3.400393 3.930457 3.427974 4.304361 5.012141 17 H 4.796332 4.614291 3.441529 3.751231 5.573802 11 12 13 14 15 11 O 0.000000 12 C 1.437076 0.000000 13 O 2.312794 1.431669 0.000000 14 H 2.072336 1.094634 2.073739 0.000000 15 H 2.070351 1.089347 2.068634 1.807498 0.000000 16 H 4.401310 4.132313 2.801535 4.629331 4.809978 17 H 6.081537 6.224059 5.046319 6.741146 6.949318 16 17 16 H 0.000000 17 H 2.406136 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3818595 0.6993734 0.5840322 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7591565771 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000528 0.001354 0.001105 Rot= 1.000000 -0.000066 -0.000063 0.000037 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(RB3LYP) = -534.265801472 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000953041 0.003208760 0.001300665 2 6 0.001263257 -0.003421808 -0.001786426 3 6 -0.000075827 -0.002621154 0.000127812 4 6 -0.000243151 0.002834979 0.000383221 5 6 -0.000006024 0.000013334 -0.000009708 6 6 -0.000037036 -0.000018744 -0.000015722 7 6 0.000016856 -0.000004021 0.000008456 8 6 0.000007896 -0.000000821 -0.000020071 9 1 0.000000602 0.000002348 -0.000006631 10 1 0.000008855 0.000005181 0.000000558 11 8 0.000009773 0.000013116 0.000027452 12 6 0.000028701 -0.000029434 -0.000008585 13 8 0.000004835 0.000012115 0.000000209 14 1 0.000002118 0.000002121 0.000007231 15 1 -0.000013904 0.000005691 -0.000008205 16 1 -0.000006185 -0.000003773 -0.000002571 17 1 -0.000007726 0.000002110 0.000002315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003421808 RMS 0.000934464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003865875 RMS 0.000552980 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 19 out of 41 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 1 2 3 DE= -1.08D-06 DEPred=-1.14D-06 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-03 DXNew= 1.5968D+00 2.3411D-02 Trust test= 9.49D-01 RLast= 7.80D-03 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00143 0.01173 0.01707 0.02010 0.02123 Eigenvalues --- 0.02189 0.02240 0.02344 0.02765 0.02995 Eigenvalues --- 0.04727 0.09120 0.09432 0.09626 0.12153 Eigenvalues --- 0.13432 0.14705 0.15769 0.16048 0.16370 Eigenvalues --- 0.18906 0.21525 0.21872 0.22669 0.24313 Eigenvalues --- 0.27022 0.31462 0.32300 0.32498 0.33799 Eigenvalues --- 0.34690 0.35355 0.35552 0.35778 0.35822 Eigenvalues --- 0.36961 0.40836 0.41985 0.43361 0.45885 Eigenvalues --- 0.47781 0.49464 0.52125 0.947391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.43193940D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01592 -0.01592 Iteration 1 RMS(Cart)= 0.00022925 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28830 -0.00002 -0.00000 -0.00002 -0.00002 2.28828 R2 2.78793 0.00004 0.00000 0.00012 0.00012 2.78806 R3 2.09885 -0.00000 -0.00000 -0.00000 -0.00001 2.09884 R4 2.66357 -0.00000 -0.00000 0.00004 0.00004 2.66361 R5 2.64069 -0.00003 0.00000 -0.00006 -0.00006 2.64063 R6 2.59175 -0.00000 -0.00000 -0.00001 -0.00002 2.59173 R7 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R8 2.62559 0.00001 0.00000 -0.00000 -0.00000 2.62559 R9 2.59558 0.00001 -0.00000 0.00001 0.00001 2.59559 R10 2.60864 -0.00000 -0.00000 -0.00004 -0.00004 2.60860 R11 2.58028 0.00002 0.00000 0.00004 0.00004 2.58033 R12 2.63578 0.00002 -0.00000 0.00005 0.00005 2.63583 R13 2.04438 -0.00000 -0.00000 -0.00000 -0.00000 2.04438 R14 2.04530 -0.00000 0.00000 -0.00001 -0.00001 2.04529 R15 2.71568 0.00001 0.00000 0.00003 0.00004 2.71572 R16 2.70546 0.00001 -0.00001 0.00004 0.00003 2.70550 R17 2.06856 -0.00000 -0.00000 -0.00002 -0.00002 2.06854 R18 2.05857 -0.00001 0.00000 -0.00001 -0.00001 2.05856 A1 2.18315 0.00006 -0.00002 0.00008 0.00005 2.18320 A2 2.09895 0.00003 0.00001 -0.00007 -0.00006 2.09889 A3 2.00031 0.00004 0.00001 -0.00000 0.00000 2.00031 A4 2.07126 -0.00001 0.00002 -0.00011 -0.00009 2.07116 A5 2.10014 0.00002 -0.00002 0.00014 0.00012 2.10027 A6 2.11017 0.00004 -0.00000 -0.00004 -0.00004 2.11014 A7 2.04197 -0.00002 0.00000 0.00004 0.00004 2.04202 A8 2.11737 0.00000 0.00000 -0.00008 -0.00007 2.11730 A9 2.12384 0.00002 -0.00001 0.00003 0.00003 2.12387 A10 2.12528 -0.00001 0.00000 -0.00004 -0.00004 2.12525 A11 2.24439 0.00001 -0.00000 0.00004 0.00004 2.24442 A12 1.91312 -0.00000 0.00000 0.00000 0.00000 1.91313 A13 2.13283 0.00002 -0.00000 0.00002 0.00002 2.13285 A14 1.91621 -0.00000 -0.00000 0.00001 0.00001 1.91621 A15 2.23395 -0.00001 0.00000 -0.00004 -0.00003 2.23392 A16 2.03792 -0.00000 -0.00000 -0.00000 -0.00000 2.03791 A17 2.11641 -0.00001 0.00000 -0.00005 -0.00005 2.11636 A18 2.12885 0.00001 0.00000 0.00005 0.00006 2.12891 A19 2.11800 -0.00002 0.00000 0.00001 0.00001 2.11802 A20 2.06412 0.00001 -0.00000 -0.00004 -0.00004 2.06408 A21 2.10106 0.00002 -0.00000 0.00003 0.00003 2.10108 A22 1.84802 0.00000 -0.00000 0.00002 0.00002 1.84805 A23 1.87541 -0.00001 0.00000 -0.00001 -0.00001 1.87541 A24 1.90472 0.00001 -0.00000 0.00004 0.00003 1.90476 A25 1.90753 -0.00001 0.00000 -0.00005 -0.00004 1.90749 A26 1.91325 0.00002 -0.00001 0.00012 0.00011 1.91336 A27 1.91171 -0.00002 0.00001 -0.00015 -0.00014 1.91157 A28 1.94969 0.00000 -0.00000 0.00005 0.00005 1.94974 A29 1.84588 0.00001 0.00000 0.00006 0.00006 1.84594 D1 2.82743 0.00387 -0.00000 0.00000 0.00000 2.82743 D2 -0.25369 0.00286 0.00004 0.00008 0.00011 -0.25358 D3 -0.27156 0.00050 0.00003 -0.00013 -0.00010 -0.27165 D4 2.93051 -0.00051 0.00007 -0.00006 0.00001 2.93052 D5 -3.08186 -0.00054 0.00003 -0.00008 -0.00005 -3.08191 D6 0.06093 -0.00061 0.00002 -0.00005 -0.00003 0.06091 D7 -0.00110 0.00047 -0.00001 -0.00014 -0.00015 -0.00125 D8 -3.14149 0.00040 -0.00002 -0.00011 -0.00013 3.14156 D9 3.09661 0.00055 -0.00003 0.00003 0.00001 3.09661 D10 -0.04094 0.00061 -0.00002 -0.00007 -0.00009 -0.04103 D11 0.01685 -0.00048 0.00001 0.00011 0.00012 0.01697 D12 -3.12069 -0.00042 0.00002 0.00001 0.00003 -3.12067 D13 -0.00999 -0.00020 -0.00000 0.00011 0.00010 -0.00989 D14 -3.11822 -0.00015 0.00001 -0.00002 -0.00001 -3.11822 D15 3.13040 -0.00013 0.00001 0.00008 0.00008 3.13048 D16 0.02217 -0.00007 0.00002 -0.00005 -0.00003 0.02215 D17 0.00581 -0.00007 0.00001 -0.00003 -0.00002 0.00579 D18 -3.11594 0.00003 -0.00001 0.00011 0.00011 -3.11584 D19 3.11972 -0.00012 -0.00001 0.00008 0.00007 3.11979 D20 -0.00203 -0.00002 -0.00002 0.00022 0.00020 -0.00184 D21 -3.03978 -0.00002 -0.00001 -0.00026 -0.00027 -3.04005 D22 0.13192 0.00003 0.00000 -0.00037 -0.00036 0.13156 D23 0.00960 0.00008 -0.00000 -0.00001 -0.00002 0.00958 D24 -3.13720 0.00015 -0.00002 0.00013 0.00012 -3.13708 D25 3.12750 -0.00004 0.00001 -0.00018 -0.00017 3.12733 D26 -0.01929 0.00004 -0.00000 -0.00003 -0.00003 -0.01933 D27 -0.12836 -0.00000 0.00002 0.00003 0.00006 -0.12830 D28 3.03453 0.00010 0.00001 0.00018 0.00019 3.03473 D29 -0.02059 0.00020 -0.00001 -0.00003 -0.00003 -0.02063 D30 3.11687 0.00013 -0.00001 0.00008 0.00006 3.11693 D31 3.12624 0.00012 0.00001 -0.00017 -0.00017 3.12607 D32 -0.01948 0.00006 0.00000 -0.00007 -0.00007 -0.01955 D33 0.20765 0.00002 -0.00002 -0.00027 -0.00029 0.20736 D34 -1.86569 -0.00001 -0.00001 -0.00042 -0.00043 -1.86612 D35 2.28070 -0.00001 -0.00001 -0.00048 -0.00049 2.28021 D36 -0.20836 -0.00003 0.00001 0.00039 0.00040 -0.20796 D37 1.85949 -0.00001 0.00000 0.00049 0.00050 1.85998 D38 -2.27872 -0.00000 0.00000 0.00053 0.00053 -2.27818 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000925 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-1.961256D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2109 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4753 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4095 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3974 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3715 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0833 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3894 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3735 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3804 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3654 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3948 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4371 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4317 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0946 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0893 -DE/DX = 0.0 ! ! A1 A(1,2,3) 125.0851 -DE/DX = 0.0001 ! ! A2 A(1,2,17) 120.2609 -DE/DX = 0.0 ! ! A3 A(3,2,17) 114.6091 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.6742 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.3293 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.904 -DE/DX = 0.0 ! ! A7 A(3,4,5) 116.9964 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.3163 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.6873 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.7698 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.5938 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6138 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.2022 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.7905 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9959 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.764 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.2612 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.9742 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3527 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.2653 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.3816 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.884 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4532 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1326 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2934 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.6211 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.533 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7091 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.7614 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 162.0001 -DE/DX = 0.0039 ! ! D2 D(1,2,3,8) -14.5352 -DE/DX = 0.0029 ! ! D3 D(17,2,3,4) -15.559 -DE/DX = 0.0005 ! ! D4 D(17,2,3,8) 167.9058 -DE/DX = -0.0005 ! ! D5 D(2,3,4,5) -176.5774 -DE/DX = -0.0005 ! ! D6 D(2,3,4,16) 3.4912 -DE/DX = -0.0006 ! ! D7 D(8,3,4,5) -0.0628 -DE/DX = 0.0005 ! ! D8 D(8,3,4,16) 180.0058 -DE/DX = 0.0004 ! ! D9 D(2,3,8,7) 177.4226 -DE/DX = 0.0005 ! ! D10 D(2,3,8,9) -2.3455 -DE/DX = 0.0006 ! ! D11 D(4,3,8,7) 0.9655 -DE/DX = -0.0005 ! ! D12 D(4,3,8,9) -178.8026 -DE/DX = -0.0004 ! ! D13 D(3,4,5,6) -0.5724 -DE/DX = -0.0002 ! ! D14 D(3,4,5,13) -178.6606 -DE/DX = -0.0001 ! ! D15 D(16,4,5,6) 179.3587 -DE/DX = -0.0001 ! ! D16 D(16,4,5,13) 1.2705 -DE/DX = -0.0001 ! ! D17 D(4,5,6,7) 0.333 -DE/DX = -0.0001 ! ! D18 D(4,5,6,11) -178.5304 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.7468 -DE/DX = -0.0001 ! ! D20 D(13,5,6,11) -0.1166 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -174.1668 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.5586 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.5498 -DE/DX = 0.0001 ! ! D24 D(5,6,7,10) -179.7483 -DE/DX = 0.0002 ! ! D25 D(11,6,7,8) 179.1927 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.1054 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -7.3544 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 173.866 -DE/DX = 0.0001 ! ! D29 D(6,7,8,3) -1.1799 -DE/DX = 0.0002 ! ! D30 D(6,7,8,9) 178.5833 -DE/DX = 0.0001 ! ! D31 D(10,7,8,3) 179.1205 -DE/DX = 0.0001 ! ! D32 D(10,7,8,9) -1.1163 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 11.8975 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -106.8961 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 130.6745 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -11.9381 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 106.5408 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.5609 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01644925 RMS(Int)= 0.01111936 Iteration 2 RMS(Cart)= 0.00053107 RMS(Int)= 0.01110425 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.01110425 Iteration 1 RMS(Cart)= 0.00699516 RMS(Int)= 0.00471930 Iteration 2 RMS(Cart)= 0.00297666 RMS(Int)= 0.00526433 Iteration 3 RMS(Cart)= 0.00126623 RMS(Int)= 0.00577279 Iteration 4 RMS(Cart)= 0.00053863 RMS(Int)= 0.00602565 Iteration 5 RMS(Cart)= 0.00022913 RMS(Int)= 0.00613884 Iteration 6 RMS(Cart)= 0.00009747 RMS(Int)= 0.00618794 Iteration 7 RMS(Cart)= 0.00004146 RMS(Int)= 0.00620900 Iteration 8 RMS(Cart)= 0.00001764 RMS(Int)= 0.00621798 Iteration 9 RMS(Cart)= 0.00000750 RMS(Int)= 0.00622181 Iteration 10 RMS(Cart)= 0.00000319 RMS(Int)= 0.00622344 Iteration 11 RMS(Cart)= 0.00000136 RMS(Int)= 0.00622413 Iteration 12 RMS(Cart)= 0.00000058 RMS(Int)= 0.00622443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.108768 -0.291490 1.532114 2 6 0 0.010879 0.025404 1.194885 3 6 0 1.197303 0.004045 2.071638 4 6 0 2.466815 0.214157 1.496757 5 6 0 3.549078 0.141784 2.336127 6 6 0 3.404784 -0.105054 3.695972 7 6 0 2.169556 -0.295176 4.282564 8 6 0 1.059411 -0.243708 3.439733 9 1 0 0.064198 -0.402534 3.834381 10 1 0 2.074505 -0.476834 5.344799 11 8 0 4.629026 -0.091949 4.300500 12 6 0 5.591773 0.002136 3.237777 13 8 0 4.877767 0.323153 2.038974 14 1 0 6.092745 -0.963992 3.120159 15 1 0 6.299950 0.798420 3.463813 16 1 0 2.579099 0.421564 0.439424 17 1 0 0.190238 0.453052 0.185669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211510 0.000000 3 C 2.386712 1.475383 0.000000 4 C 3.611333 2.481608 1.409360 0.000000 5 C 4.746546 3.719520 2.370605 1.371522 0.000000 6 C 5.008911 4.217943 2.742869 2.412100 1.389578 7 C 4.279299 3.781061 2.433722 2.847544 2.425414 8 C 2.888303 2.492224 1.397169 2.442455 2.750453 9 H 2.586236 2.674493 2.134595 3.408425 3.832158 10 H 4.970327 4.661821 3.422618 3.929225 3.407222 11 O 6.373858 5.566498 4.093136 3.553848 2.253815 12 C 6.920459 5.943090 4.546564 3.583499 2.237203 13 O 6.039313 4.948508 3.694416 2.473574 1.373539 14 H 7.405129 6.455592 5.099200 4.143770 2.882306 15 H 7.733594 6.730379 5.348475 4.347826 3.044691 16 H 3.911877 2.706181 2.178946 1.083318 2.148632 17 H 2.013623 1.110662 2.184643 2.637958 4.000395 6 7 8 9 10 6 C 0.000000 7 C 1.380589 0.000000 8 C 2.363400 1.394789 0.000000 9 H 3.356659 2.155208 1.082322 0.000000 10 H 2.150929 1.081839 2.171184 2.515594 0.000000 11 O 1.365429 2.467918 3.675065 4.599063 2.786445 12 C 2.237041 3.590480 4.543516 5.574386 4.127969 13 O 2.258026 3.570776 4.106495 5.188502 4.407577 14 H 2.880012 4.146072 5.094643 6.096615 4.618723 15 H 3.041735 4.350455 5.343207 6.361148 4.797788 16 H 3.400616 3.930798 3.428396 4.304602 5.012429 17 H 4.792391 4.611084 3.439458 3.749802 5.570617 11 12 13 14 15 11 O 0.000000 12 C 1.437051 0.000000 13 O 2.312722 1.431777 0.000000 14 H 2.072713 1.094628 2.074096 0.000000 15 H 2.069973 1.089346 2.068490 1.807520 0.000000 16 H 4.401569 4.133147 2.802163 4.631610 4.809749 17 H 6.077146 6.220552 5.042275 6.742316 6.942196 16 17 16 H 0.000000 17 H 2.402506 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4016614 0.6984104 0.5827385 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7201885698 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.012433 0.039050 0.012157 Rot= 0.999996 -0.000595 -0.000960 0.002588 Ang= -0.32 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(RB3LYP) = -534.266039464 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000811435 -0.002133491 -0.001064928 2 6 -0.002548586 0.009918438 0.004043347 3 6 0.000084133 -0.003389115 -0.001647699 4 6 0.000382654 0.000859685 0.000462989 5 6 -0.000005071 0.000339846 -0.000041562 6 6 0.000082255 -0.000004978 -0.000023737 7 6 -0.000028423 0.000205309 -0.000059228 8 6 0.000308989 -0.001203882 0.000114063 9 1 -0.000017951 -0.000030423 -0.000130307 10 1 0.000012540 0.000025212 0.000004340 11 8 -0.000108356 -0.000059675 0.000005793 12 6 0.000000729 0.000202524 -0.000043708 13 8 0.000034923 0.000065811 0.000078753 14 1 -0.000059964 -0.000012305 -0.000006674 15 1 0.000034807 -0.000031683 0.000000584 16 1 -0.000022826 -0.000281256 -0.000031664 17 1 0.001038711 -0.004470017 -0.001660363 ------------------------------------------------------------------- Cartesian Forces: Max 0.009918438 RMS 0.001818170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004843476 RMS 0.000815532 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 20 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00143 0.01178 0.01706 0.02010 0.02124 Eigenvalues --- 0.02189 0.02241 0.02344 0.02766 0.02994 Eigenvalues --- 0.04740 0.09123 0.09432 0.09625 0.12152 Eigenvalues --- 0.13433 0.14704 0.15763 0.16039 0.16370 Eigenvalues --- 0.18905 0.21525 0.21869 0.22669 0.24313 Eigenvalues --- 0.27018 0.31462 0.32301 0.32498 0.33799 Eigenvalues --- 0.34690 0.35356 0.35553 0.35778 0.35822 Eigenvalues --- 0.36961 0.40834 0.41987 0.43359 0.45885 Eigenvalues --- 0.47781 0.49464 0.52125 0.947391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08470004D-03 EMin= 1.42916630D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02095983 RMS(Int)= 0.00123033 Iteration 2 RMS(Cart)= 0.00113641 RMS(Int)= 0.00033996 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00033996 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033996 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28942 -0.00049 0.00000 -0.00054 -0.00054 2.28888 R2 2.78807 -0.00017 0.00000 -0.00087 -0.00087 2.78720 R3 2.09885 -0.00004 0.00000 -0.00013 -0.00013 2.09872 R4 2.66330 0.00033 0.00000 0.00089 0.00088 2.66419 R5 2.64027 0.00012 0.00000 0.00058 0.00058 2.64085 R6 2.59180 -0.00008 0.00000 -0.00056 -0.00056 2.59124 R7 2.04717 -0.00003 0.00000 0.00004 0.00004 2.04722 R8 2.62592 -0.00007 0.00000 -0.00027 -0.00027 2.62565 R9 2.59561 0.00001 0.00000 0.00042 0.00041 2.59603 R10 2.60893 -0.00003 0.00000 0.00001 0.00001 2.60895 R11 2.58029 -0.00009 0.00000 -0.00040 -0.00040 2.57988 R12 2.63577 -0.00004 0.00000 -0.00036 -0.00035 2.63542 R13 2.04438 -0.00000 0.00000 -0.00003 -0.00003 2.04435 R14 2.04529 -0.00003 0.00000 0.00001 0.00001 2.04530 R15 2.71563 0.00002 0.00000 0.00096 0.00096 2.71659 R16 2.70567 -0.00006 0.00000 -0.00017 -0.00017 2.70550 R17 2.06855 -0.00002 0.00000 -0.00024 -0.00024 2.06831 R18 2.05857 -0.00000 0.00000 -0.00008 -0.00008 2.05849 A1 2.18215 0.00054 0.00000 0.00606 0.00425 2.18639 A2 2.09773 -0.00011 0.00000 0.00221 0.00040 2.09814 A3 1.99950 0.00014 0.00000 0.00083 -0.00098 1.99852 A4 2.07122 0.00037 0.00000 -0.00058 -0.00058 2.07064 A5 2.10028 -0.00007 0.00000 0.00223 0.00222 2.10251 A6 2.11151 -0.00030 0.00000 -0.00181 -0.00185 2.10967 A7 2.04125 0.00020 0.00000 0.00153 0.00151 2.04276 A8 2.11768 -0.00014 0.00000 -0.00182 -0.00181 2.11587 A9 2.12426 -0.00005 0.00000 0.00029 0.00030 2.12456 A10 2.12508 -0.00006 0.00000 -0.00048 -0.00050 2.12459 A11 2.24460 0.00006 0.00000 0.00065 0.00066 2.24526 A12 1.91306 0.00000 0.00000 -0.00007 -0.00006 1.91299 A13 2.13313 0.00001 0.00000 0.00011 0.00010 2.13323 A14 1.91607 0.00003 0.00000 0.00049 0.00049 1.91656 A15 2.23370 -0.00004 0.00000 -0.00055 -0.00054 2.23315 A16 2.03789 0.00008 0.00000 0.00006 0.00006 2.03795 A17 2.11638 -0.00005 0.00000 -0.00068 -0.00068 2.11571 A18 2.12891 -0.00002 0.00000 0.00062 0.00062 2.12953 A19 2.11728 0.00008 0.00000 0.00085 0.00084 2.11812 A20 2.06442 -0.00017 0.00000 -0.00195 -0.00194 2.06247 A21 2.10147 0.00009 0.00000 0.00112 0.00112 2.10259 A22 1.84823 -0.00001 0.00000 0.00026 0.00026 1.84849 A23 1.87525 0.00001 0.00000 0.00008 0.00008 1.87533 A24 1.90529 -0.00005 0.00000 -0.00061 -0.00061 1.90468 A25 1.90703 0.00003 0.00000 -0.00000 -0.00000 1.90703 A26 1.91362 -0.00005 0.00000 0.00080 0.00080 1.91443 A27 1.91138 0.00004 0.00000 -0.00079 -0.00079 1.91059 A28 1.94974 0.00001 0.00000 0.00050 0.00050 1.95024 A29 1.84591 -0.00002 0.00000 0.00059 0.00059 1.84650 D1 2.98451 -0.00212 0.00000 0.00000 0.00001 2.98452 D2 -0.13758 -0.00249 0.00000 0.00975 0.00977 -0.12781 D3 -0.25109 0.00484 0.00000 0.11206 0.11204 -0.13905 D4 2.91000 0.00448 0.00000 0.12181 0.12180 3.03181 D5 -3.10392 -0.00062 0.00000 -0.00644 -0.00645 -3.11037 D6 0.03600 -0.00043 0.00000 -0.00306 -0.00307 0.03294 D7 0.01804 -0.00024 0.00000 -0.01621 -0.01621 0.00183 D8 -3.12522 -0.00006 0.00000 -0.01283 -0.01282 -3.13804 D9 3.11884 0.00054 0.00000 0.00051 0.00050 3.11933 D10 -0.01608 0.00037 0.00000 -0.00367 -0.00368 -0.01976 D11 -0.00280 0.00016 0.00000 0.01047 0.01047 0.00766 D12 -3.13772 -0.00001 0.00000 0.00629 0.00629 -3.13143 D13 -0.01818 0.00018 0.00000 0.01152 0.01152 -0.00666 D14 -3.12419 0.00019 0.00000 0.00728 0.00729 -3.11690 D15 3.12509 -0.00001 0.00000 0.00812 0.00812 3.13321 D16 0.01908 0.00001 0.00000 0.00389 0.00389 0.02297 D17 0.00298 -0.00002 0.00000 -0.00081 -0.00081 0.00217 D18 -3.11492 -0.00001 0.00000 -0.00291 -0.00291 -3.11783 D19 3.11506 -0.00003 0.00000 0.00271 0.00272 3.11777 D20 -0.00285 -0.00002 0.00000 0.00062 0.00062 -0.00223 D21 -3.04085 -0.00002 0.00000 0.00002 0.00002 -3.04083 D22 0.13286 -0.00001 0.00000 -0.00379 -0.00379 0.12907 D23 0.01261 -0.00008 0.00000 -0.00546 -0.00546 0.00716 D24 -3.13107 0.00002 0.00000 -0.00415 -0.00415 -3.13523 D25 3.12592 -0.00009 0.00000 -0.00294 -0.00294 3.12299 D26 -0.01776 0.00001 0.00000 -0.00163 -0.00163 -0.01939 D27 -0.12805 0.00004 0.00000 0.00289 0.00289 -0.12516 D28 3.03897 0.00005 0.00000 0.00063 0.00063 3.03959 D29 -0.01248 0.00001 0.00000 0.00059 0.00058 -0.01189 D30 3.12230 0.00018 0.00000 0.00485 0.00484 3.12714 D31 3.13122 -0.00009 0.00000 -0.00073 -0.00073 3.13049 D32 -0.01719 0.00008 0.00000 0.00353 0.00353 -0.01366 D33 0.20791 -0.00005 0.00000 -0.00522 -0.00522 0.20269 D34 -1.86609 0.00003 0.00000 -0.00589 -0.00589 -1.87198 D35 2.28020 0.00003 0.00000 -0.00612 -0.00612 2.27408 D36 -0.20908 0.00003 0.00000 0.00555 0.00556 -0.20353 D37 1.85955 -0.00004 0.00000 0.00531 0.00531 1.86487 D38 -2.27857 -0.00004 0.00000 0.00595 0.00595 -2.27262 Item Value Threshold Converged? Maximum Force 0.005123 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.144520 0.001800 NO RMS Displacement 0.020893 0.001200 NO Predicted change in Energy=-5.598920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.116636 -0.255518 1.534791 2 6 0 0.006515 0.052592 1.202127 3 6 0 1.193281 0.019486 2.077280 4 6 0 2.463851 0.221665 1.500745 5 6 0 3.547339 0.146724 2.337819 6 6 0 3.405050 -0.108733 3.696135 7 6 0 2.170859 -0.304310 4.283134 8 6 0 1.059133 -0.242596 3.443390 9 1 0 0.063766 -0.400368 3.838083 10 1 0 2.078471 -0.496419 5.343747 11 8 0 4.629769 -0.100373 4.299296 12 6 0 5.591881 0.003944 3.236267 13 8 0 4.875977 0.328441 2.039640 14 1 0 6.097134 -0.959227 3.113983 15 1 0 6.296058 0.802670 3.465951 16 1 0 2.574270 0.428424 0.443066 17 1 0 0.211641 0.376575 0.159832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211224 0.000000 3 C 2.388647 1.474924 0.000000 4 C 3.612305 2.481181 1.409828 0.000000 5 C 4.749664 3.719690 2.371847 1.371224 0.000000 6 C 5.013840 4.218547 2.743912 2.411380 1.389434 7 C 4.285253 3.782112 2.434399 2.846785 2.425362 8 C 2.894285 2.493672 1.397476 2.441851 2.750459 9 H 2.592196 2.675203 2.133661 3.407415 3.832151 10 H 4.977437 4.663414 3.423380 3.928464 3.406877 11 O 6.378693 5.566896 4.094041 3.553421 2.253909 12 C 6.925788 5.944444 4.548756 3.583855 2.237800 13 O 6.042126 4.948655 3.695825 2.473897 1.373758 14 H 7.418054 6.463328 5.106898 4.147022 2.885657 15 H 7.732863 6.726505 5.346038 4.345736 3.042763 16 H 3.909275 2.703848 2.178306 1.083341 2.148559 17 H 2.013548 1.110596 2.183515 2.625737 3.990406 6 7 8 9 10 6 C 0.000000 7 C 1.380596 0.000000 8 C 2.363287 1.394602 0.000000 9 H 3.356990 2.155723 1.082327 0.000000 10 H 2.150521 1.081823 2.171367 2.517000 0.000000 11 O 1.365215 2.467406 3.674540 4.599033 2.785113 12 C 2.237500 3.590870 4.544171 5.575456 4.127455 13 O 2.258036 3.570897 4.106689 5.188732 4.407217 14 H 2.882630 4.148670 5.099364 6.102309 4.619057 15 H 3.039995 4.348616 5.340269 6.358243 4.796019 16 H 3.400175 3.930110 3.427514 4.302984 5.011769 17 H 4.789449 4.615600 3.447226 3.762318 5.578544 11 12 13 14 15 11 O 0.000000 12 C 1.437558 0.000000 13 O 2.313125 1.431689 0.000000 14 H 2.072620 1.094501 2.074494 0.000000 15 H 2.070379 1.089304 2.067822 1.807687 0.000000 16 H 4.401729 4.133780 2.803016 4.633567 4.809324 17 H 6.073097 6.208889 5.029119 6.719405 6.937732 16 17 16 H 0.000000 17 H 2.380111 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4027692 0.6979311 0.5822519 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6523704936 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.008441 0.050675 0.008819 Rot= 0.999995 -0.002645 -0.000561 0.001307 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.266594576 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000056556 0.001601565 0.000632849 2 6 0.000207375 -0.001559847 -0.000456968 3 6 0.000143748 -0.001307595 -0.000354631 4 6 -0.000219884 0.001412284 0.000094540 5 6 0.000157884 -0.000110138 0.000078987 6 6 0.000126926 0.000139910 0.000074929 7 6 -0.000082880 0.000076935 -0.000054448 8 6 -0.000160362 -0.000039090 0.000016512 9 1 -0.000003989 -0.000023376 0.000066929 10 1 -0.000047166 -0.000055588 -0.000004274 11 8 0.000030548 -0.000114677 -0.000145764 12 6 -0.000216995 0.000245845 0.000069603 13 8 -0.000122930 -0.000095076 -0.000012111 14 1 -0.000025308 -0.000014500 -0.000062457 15 1 0.000109231 -0.000044611 0.000072486 16 1 0.000055039 0.000002251 0.000019073 17 1 0.000105320 -0.000114291 -0.000035255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601565 RMS 0.000441137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835914 RMS 0.000277801 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 20 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.55D-04 DEPred=-5.60D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.5968D+00 5.0885D-01 Trust test= 9.91D-01 RLast= 1.70D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.01188 0.01704 0.02011 0.02129 Eigenvalues --- 0.02186 0.02241 0.02346 0.02771 0.02993 Eigenvalues --- 0.04699 0.09125 0.09429 0.09623 0.12154 Eigenvalues --- 0.13428 0.14707 0.15758 0.16048 0.16380 Eigenvalues --- 0.18909 0.21537 0.21873 0.22674 0.24316 Eigenvalues --- 0.27024 0.31464 0.32315 0.32499 0.33808 Eigenvalues --- 0.34691 0.35360 0.35552 0.35777 0.35822 Eigenvalues --- 0.36961 0.40840 0.41988 0.43367 0.45886 Eigenvalues --- 0.47782 0.49464 0.52128 0.947291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72557468D-06 EMin= 1.43129516D-03 Quartic linear search produced a step of 0.02551. Iteration 1 RMS(Cart)= 0.00153979 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28888 -0.00018 -0.00001 -0.00021 -0.00022 2.28866 R2 2.78720 -0.00029 -0.00002 -0.00055 -0.00057 2.78663 R3 2.09872 0.00002 -0.00000 0.00003 0.00003 2.09875 R4 2.66419 -0.00004 0.00002 -0.00031 -0.00028 2.66391 R5 2.64085 0.00003 0.00001 0.00024 0.00025 2.64110 R6 2.59124 0.00005 -0.00001 0.00019 0.00018 2.59141 R7 2.04722 -0.00001 0.00000 -0.00001 -0.00001 2.04721 R8 2.62565 0.00001 -0.00001 -0.00000 -0.00001 2.62564 R9 2.59603 -0.00015 0.00001 -0.00031 -0.00030 2.59572 R10 2.60895 0.00007 0.00000 0.00015 0.00015 2.60910 R11 2.57988 -0.00009 -0.00001 -0.00008 -0.00009 2.57979 R12 2.63542 -0.00010 -0.00001 -0.00024 -0.00025 2.63517 R13 2.04435 0.00001 -0.00000 0.00004 0.00004 2.04439 R14 2.04530 0.00003 0.00000 0.00005 0.00005 2.04535 R15 2.71659 -0.00012 0.00002 -0.00041 -0.00039 2.71620 R16 2.70550 -0.00004 -0.00000 -0.00007 -0.00007 2.70543 R17 2.06831 0.00001 -0.00001 0.00008 0.00007 2.06838 R18 2.05849 0.00005 -0.00000 0.00014 0.00014 2.05863 A1 2.18639 -0.00029 0.00011 -0.00126 -0.00119 2.18520 A2 2.09814 0.00024 0.00001 0.00108 0.00104 2.09918 A3 1.99852 0.00007 -0.00003 0.00017 0.00009 1.99861 A4 2.07064 0.00025 -0.00001 0.00180 0.00178 2.07242 A5 2.10251 -0.00036 0.00006 -0.00221 -0.00215 2.10035 A6 2.10967 0.00013 -0.00005 0.00041 0.00037 2.11003 A7 2.04276 -0.00011 0.00004 -0.00043 -0.00039 2.04237 A8 2.11587 0.00011 -0.00005 0.00076 0.00071 2.11658 A9 2.12456 -0.00000 0.00001 -0.00033 -0.00032 2.12423 A10 2.12459 0.00004 -0.00001 0.00025 0.00023 2.12482 A11 2.24526 -0.00007 0.00002 -0.00039 -0.00037 2.24489 A12 1.91299 0.00003 -0.00000 0.00013 0.00013 1.91312 A13 2.13323 -0.00002 0.00000 -0.00008 -0.00008 2.13316 A14 1.91656 -0.00002 0.00001 -0.00010 -0.00009 1.91647 A15 2.23315 0.00004 -0.00001 0.00021 0.00020 2.23335 A16 2.03795 0.00001 0.00000 0.00001 0.00001 2.03795 A17 2.11571 0.00004 -0.00002 0.00032 0.00030 2.11601 A18 2.12953 -0.00006 0.00002 -0.00032 -0.00031 2.12922 A19 2.11812 -0.00005 0.00002 -0.00016 -0.00014 2.11798 A20 2.06247 0.00009 -0.00005 0.00046 0.00041 2.06288 A21 2.10259 -0.00004 0.00003 -0.00030 -0.00027 2.10232 A22 1.84849 -0.00000 0.00001 0.00001 0.00002 1.84851 A23 1.87533 0.00005 0.00000 0.00020 0.00020 1.87553 A24 1.90468 -0.00000 -0.00002 -0.00019 -0.00021 1.90447 A25 1.90703 -0.00001 -0.00000 0.00029 0.00029 1.90732 A26 1.91443 -0.00012 0.00002 -0.00099 -0.00097 1.91346 A27 1.91059 0.00012 -0.00002 0.00116 0.00114 1.91173 A28 1.95024 -0.00003 0.00001 -0.00044 -0.00043 1.94981 A29 1.84650 -0.00003 0.00001 -0.00024 -0.00023 1.84627 D1 2.98452 0.00184 0.00000 0.00000 -0.00000 2.98451 D2 -0.12781 0.00133 0.00025 -0.00028 -0.00004 -0.12785 D3 -0.13905 0.00038 0.00286 0.00044 0.00330 -0.13575 D4 3.03181 -0.00012 0.00311 0.00016 0.00327 3.03507 D5 -3.11037 -0.00027 -0.00016 -0.00004 -0.00020 -3.11058 D6 0.03294 -0.00030 -0.00008 -0.00014 -0.00022 0.03272 D7 0.00183 0.00023 -0.00041 0.00020 -0.00021 0.00162 D8 -3.13804 0.00020 -0.00033 0.00010 -0.00023 -3.13827 D9 3.11933 0.00028 0.00001 0.00005 0.00006 3.11940 D10 -0.01976 0.00033 -0.00009 0.00081 0.00071 -0.01904 D11 0.00766 -0.00024 0.00027 -0.00026 0.00001 0.00767 D12 -3.13143 -0.00019 0.00016 0.00050 0.00066 -3.13077 D13 -0.00666 -0.00010 0.00029 -0.00015 0.00014 -0.00651 D14 -3.11690 -0.00006 0.00019 0.00052 0.00070 -3.11619 D15 3.13321 -0.00007 0.00021 -0.00005 0.00016 3.13337 D16 0.02297 -0.00003 0.00010 0.00062 0.00072 0.02369 D17 0.00217 -0.00002 -0.00002 0.00016 0.00014 0.00231 D18 -3.11783 -0.00003 -0.00007 -0.00117 -0.00124 -3.11907 D19 3.11777 -0.00006 0.00007 -0.00040 -0.00033 3.11744 D20 -0.00223 -0.00007 0.00002 -0.00173 -0.00171 -0.00394 D21 -3.04083 -0.00002 0.00000 0.00071 0.00071 -3.04012 D22 0.12907 0.00002 -0.00010 0.00131 0.00122 0.13028 D23 0.00716 0.00002 -0.00014 -0.00020 -0.00034 0.00681 D24 -3.13523 0.00003 -0.00011 -0.00170 -0.00181 -3.13704 D25 3.12299 0.00003 -0.00007 0.00138 0.00130 3.12429 D26 -0.01939 0.00003 -0.00004 -0.00012 -0.00017 -0.01956 D27 -0.12516 0.00008 0.00007 0.00134 0.00141 -0.12375 D28 3.03959 0.00008 0.00002 -0.00008 -0.00006 3.03953 D29 -0.01189 0.00011 0.00001 0.00025 0.00027 -0.01163 D30 3.12714 0.00006 0.00012 -0.00052 -0.00040 3.12674 D31 3.13049 0.00010 -0.00002 0.00177 0.00175 3.13224 D32 -0.01366 0.00005 0.00009 0.00099 0.00108 -0.01257 D33 0.20269 -0.00007 -0.00013 -0.00049 -0.00062 0.20207 D34 -1.87198 0.00005 -0.00015 0.00069 0.00054 -1.87145 D35 2.27408 0.00010 -0.00016 0.00117 0.00101 2.27509 D36 -0.20353 0.00003 0.00014 -0.00051 -0.00037 -0.20389 D37 1.86487 -0.00001 0.00014 -0.00117 -0.00104 1.86383 D38 -2.27262 -0.00005 0.00015 -0.00161 -0.00146 -2.27408 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.007816 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-2.199131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.115829 -0.255636 1.538928 2 6 0 0.006150 0.052894 1.203140 3 6 0 1.194052 0.020187 2.076251 4 6 0 2.464610 0.222213 1.500005 5 6 0 3.547667 0.147348 2.337795 6 6 0 3.404885 -0.107988 3.696076 7 6 0 2.170379 -0.303735 4.282542 8 6 0 1.059110 -0.241898 3.442420 9 1 0 0.063700 -0.400191 3.836874 10 1 0 2.077321 -0.497419 5.342831 11 8 0 4.629537 -0.101041 4.299284 12 6 0 5.591638 0.004136 3.236608 13 8 0 4.876153 0.329714 2.040069 14 1 0 6.095903 -0.959415 3.112915 15 1 0 6.297030 0.801512 3.467602 16 1 0 2.576023 0.428765 0.442396 17 1 0 0.210030 0.373537 0.159550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211107 0.000000 3 C 2.387540 1.474620 0.000000 4 C 3.612396 2.482101 1.409678 0.000000 5 C 4.748556 3.720042 2.371514 1.371317 0.000000 6 C 5.011183 4.218059 2.743728 2.411613 1.389428 7 C 4.281226 3.780713 2.434309 2.847052 2.425374 8 C 2.890300 2.491988 1.397610 2.442091 2.750387 9 H 2.587034 2.673042 2.134058 3.407743 3.832109 10 H 4.972359 4.661506 3.423248 3.928763 3.407035 11 O 6.375947 5.566463 4.093791 3.553500 2.253792 12 C 6.923852 5.944329 4.548126 3.583525 2.237452 13 O 6.041327 4.949142 3.695265 2.473614 1.373598 14 H 7.414973 6.461974 5.105138 4.145360 2.884310 15 H 7.732259 6.727807 5.346653 4.346776 3.043581 16 H 3.911593 2.706337 2.178592 1.083334 2.148447 17 H 2.014061 1.110612 2.183323 2.627327 3.991959 6 7 8 9 10 6 C 0.000000 7 C 1.380676 0.000000 8 C 2.363247 1.394471 0.000000 9 H 3.356892 2.155463 1.082354 0.000000 10 H 2.150788 1.081844 2.171085 2.516353 0.000000 11 O 1.365166 2.467554 3.674507 4.598932 2.785662 12 C 2.237313 3.590791 4.543864 5.575114 4.127730 13 O 2.258001 3.570876 4.106476 5.188542 4.407477 14 H 2.882114 4.148215 5.098303 6.101174 4.618980 15 H 3.040376 4.349132 5.340893 6.358840 4.796838 16 H 3.400228 3.930372 3.427967 4.303651 5.012064 17 H 4.790196 4.615271 3.446292 3.760688 5.577790 11 12 13 14 15 11 O 0.000000 12 C 1.437353 0.000000 13 O 2.313098 1.431652 0.000000 14 H 2.072320 1.094538 2.073799 0.000000 15 H 2.070466 1.089378 2.068655 1.807517 0.000000 16 H 4.401500 4.133022 2.802315 4.631228 4.810063 17 H 6.074098 6.210189 5.031001 6.718826 6.941032 16 17 16 H 0.000000 17 H 2.383480 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4036356 0.6981757 0.5824468 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7057488632 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000613 0.000920 0.001301 Rot= 1.000000 -0.000047 -0.000079 -0.000017 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(RB3LYP) = -534.266596674 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000360149 0.001709535 0.000513729 2 6 0.000524306 -0.001877703 -0.000660493 3 6 -0.000020304 -0.001246883 -0.000044637 4 6 -0.000168508 0.001412548 0.000166756 5 6 0.000017945 0.000015617 0.000033987 6 6 0.000058963 -0.000002493 0.000025512 7 6 0.000001781 0.000003291 -0.000005448 8 6 0.000003314 -0.000025278 0.000007735 9 1 0.000009519 0.000007863 -0.000002331 10 1 -0.000008398 -0.000000245 -0.000002111 11 8 -0.000014739 0.000013893 -0.000047328 12 6 -0.000037920 -0.000003632 0.000000345 13 8 -0.000010180 -0.000015529 0.000028131 14 1 0.000016438 -0.000004014 -0.000002094 15 1 0.000006020 -0.000001543 -0.000000833 16 1 0.000004153 0.000007905 0.000010554 17 1 -0.000022242 0.000006666 -0.000021473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877703 RMS 0.000468106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001953125 RMS 0.000279656 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 20 out of 41 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 1 2 3 DE= -2.10D-06 DEPred=-2.20D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-03 DXNew= 1.5968D+00 2.3719D-02 Trust test= 9.54D-01 RLast= 7.91D-03 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00143 0.01169 0.01706 0.02008 0.02127 Eigenvalues --- 0.02206 0.02237 0.02354 0.02774 0.02992 Eigenvalues --- 0.04769 0.09042 0.09484 0.09645 0.12122 Eigenvalues --- 0.13524 0.14578 0.15789 0.16303 0.17078 Eigenvalues --- 0.19092 0.21409 0.21900 0.22631 0.24382 Eigenvalues --- 0.26952 0.31460 0.31778 0.32487 0.33581 Eigenvalues --- 0.34686 0.35387 0.35533 0.35769 0.35822 Eigenvalues --- 0.37037 0.40826 0.42060 0.43366 0.45863 Eigenvalues --- 0.47737 0.49489 0.51932 0.950371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.06741625D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99707 0.00293 Iteration 1 RMS(Cart)= 0.00028544 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28866 0.00004 0.00000 0.00006 0.00006 2.28872 R2 2.78663 -0.00002 0.00000 -0.00009 -0.00009 2.78654 R3 2.09875 0.00002 -0.00000 0.00006 0.00006 2.09881 R4 2.66391 -0.00001 0.00000 -0.00000 -0.00000 2.66390 R5 2.64110 0.00000 -0.00000 0.00000 0.00000 2.64110 R6 2.59141 0.00003 -0.00000 0.00006 0.00006 2.59148 R7 2.04721 -0.00001 0.00000 -0.00002 -0.00002 2.04718 R8 2.62564 -0.00001 0.00000 -0.00001 -0.00001 2.62563 R9 2.59572 -0.00002 0.00000 -0.00005 -0.00005 2.59567 R10 2.60910 0.00001 -0.00000 0.00003 0.00003 2.60913 R11 2.57979 -0.00003 0.00000 -0.00006 -0.00006 2.57973 R12 2.63517 0.00001 0.00000 0.00001 0.00001 2.63517 R13 2.04439 -0.00000 -0.00000 -0.00000 -0.00000 2.04438 R14 2.04535 -0.00001 -0.00000 -0.00003 -0.00003 2.04533 R15 2.71620 -0.00002 0.00000 -0.00005 -0.00005 2.71615 R16 2.70543 -0.00002 0.00000 -0.00012 -0.00011 2.70531 R17 2.06838 0.00001 -0.00000 0.00004 0.00004 2.06842 R18 2.05863 0.00000 -0.00000 0.00002 0.00002 2.05864 A1 2.18520 -0.00001 0.00000 -0.00009 -0.00009 2.18511 A2 2.09918 -0.00001 -0.00000 -0.00014 -0.00015 2.09903 A3 1.99861 0.00005 -0.00000 0.00023 0.00023 1.99884 A4 2.07242 -0.00005 -0.00001 -0.00029 -0.00029 2.07213 A5 2.10035 0.00005 0.00001 0.00027 0.00028 2.10063 A6 2.11003 0.00001 -0.00000 -0.00000 -0.00000 2.11003 A7 2.04237 -0.00001 0.00000 -0.00003 -0.00003 2.04234 A8 2.11658 0.00001 -0.00000 0.00005 0.00005 2.11663 A9 2.12423 0.00000 0.00000 -0.00003 -0.00002 2.12421 A10 2.12482 0.00002 -0.00000 0.00005 0.00005 2.12487 A11 2.24489 -0.00001 0.00000 -0.00002 -0.00002 2.24487 A12 1.91312 -0.00001 -0.00000 -0.00003 -0.00003 1.91309 A13 2.13316 -0.00002 0.00000 -0.00007 -0.00007 2.13309 A14 1.91647 -0.00000 0.00000 -0.00002 -0.00002 1.91645 A15 2.23335 0.00002 -0.00000 0.00009 0.00009 2.23344 A16 2.03795 0.00001 -0.00000 0.00004 0.00004 2.03799 A17 2.11601 0.00001 -0.00000 0.00005 0.00005 2.11606 A18 2.12922 -0.00001 0.00000 -0.00009 -0.00009 2.12914 A19 2.11798 -0.00000 0.00000 0.00000 0.00000 2.11799 A20 2.06288 0.00000 -0.00000 0.00000 0.00000 2.06288 A21 2.10232 0.00000 0.00000 -0.00001 -0.00001 2.10231 A22 1.84851 0.00001 -0.00000 0.00001 0.00001 1.84852 A23 1.87553 -0.00001 -0.00000 -0.00003 -0.00003 1.87550 A24 1.90447 0.00002 0.00000 0.00008 0.00008 1.90454 A25 1.90732 -0.00000 -0.00000 0.00000 0.00000 1.90733 A26 1.91346 0.00001 0.00000 0.00004 0.00004 1.91350 A27 1.91173 -0.00000 -0.00000 0.00003 0.00002 1.91175 A28 1.94981 -0.00001 0.00000 -0.00011 -0.00011 1.94970 A29 1.84627 0.00001 0.00000 0.00004 0.00004 1.84631 D1 2.98451 0.00195 0.00000 0.00000 -0.00000 2.98451 D2 -0.12785 0.00145 0.00000 0.00068 0.00068 -0.12717 D3 -0.13575 0.00025 -0.00001 -0.00004 -0.00005 -0.13579 D4 3.03507 -0.00026 -0.00001 0.00064 0.00063 3.03571 D5 -3.11058 -0.00027 0.00000 0.00055 0.00055 -3.11003 D6 0.03272 -0.00030 0.00000 0.00070 0.00070 0.03342 D7 0.00162 0.00024 0.00000 -0.00013 -0.00013 0.00149 D8 -3.13827 0.00020 0.00000 0.00002 0.00002 -3.13825 D9 3.11940 0.00027 -0.00000 -0.00049 -0.00050 3.11890 D10 -0.01904 0.00030 -0.00000 -0.00065 -0.00066 -0.01970 D11 0.00767 -0.00024 -0.00000 0.00020 0.00020 0.00787 D12 -3.13077 -0.00021 -0.00000 0.00004 0.00004 -3.13072 D13 -0.00651 -0.00010 -0.00000 0.00004 0.00004 -0.00647 D14 -3.11619 -0.00008 -0.00000 -0.00017 -0.00017 -3.11637 D15 3.13337 -0.00007 -0.00000 -0.00012 -0.00012 3.13325 D16 0.02369 -0.00004 -0.00000 -0.00032 -0.00033 0.02336 D17 0.00231 -0.00004 -0.00000 -0.00001 -0.00001 0.00230 D18 -3.11907 0.00001 0.00000 -0.00005 -0.00005 -3.11912 D19 3.11744 -0.00006 0.00000 0.00016 0.00016 3.11760 D20 -0.00394 -0.00001 0.00001 0.00012 0.00012 -0.00382 D21 -3.04012 -0.00001 -0.00000 0.00016 0.00016 -3.03996 D22 0.13028 0.00002 -0.00000 -0.00003 -0.00003 0.13025 D23 0.00681 0.00004 0.00000 0.00008 0.00008 0.00689 D24 -3.13704 0.00007 0.00001 -0.00001 -0.00001 -3.13705 D25 3.12429 -0.00002 -0.00000 0.00012 0.00012 3.12441 D26 -0.01956 0.00002 0.00000 0.00003 0.00003 -0.01953 D27 -0.12375 -0.00000 -0.00000 -0.00015 -0.00016 -0.12391 D28 3.03953 0.00005 0.00000 -0.00019 -0.00019 3.03933 D29 -0.01163 0.00010 -0.00000 -0.00017 -0.00017 -0.01180 D30 3.12674 0.00007 0.00000 -0.00001 -0.00001 3.12673 D31 3.13224 0.00006 -0.00001 -0.00008 -0.00008 3.13216 D32 -0.01257 0.00003 -0.00000 0.00008 0.00008 -0.01249 D33 0.20207 0.00001 0.00000 0.00013 0.00014 0.20220 D34 -1.87145 -0.00000 -0.00000 0.00006 0.00006 -1.87138 D35 2.27509 0.00000 -0.00000 0.00015 0.00015 2.27524 D36 -0.20389 -0.00002 0.00000 -0.00007 -0.00006 -0.20396 D37 1.86383 0.00000 0.00000 0.00003 0.00003 1.86386 D38 -2.27408 -0.00000 0.00000 -0.00007 -0.00006 -2.27414 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001084 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-4.817979D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2111 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4746 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1106 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4097 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3976 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3713 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0833 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3894 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3736 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3807 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3652 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3945 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0824 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4374 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4317 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0894 -DE/DX = 0.0 ! ! A1 A(1,2,3) 125.2026 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.2742 -DE/DX = 0.0 ! ! A3 A(3,2,17) 114.512 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.741 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.3415 -DE/DX = 0.0001 ! ! A6 A(4,3,8) 120.896 -DE/DX = 0.0 ! ! A7 A(3,4,5) 117.0191 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.2712 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.7097 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.7433 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.6225 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6137 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.2208 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8057 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9617 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.766 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.2383 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.9956 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3514 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.1943 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.4541 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.9117 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4597 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1179 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2817 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.633 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.534 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7159 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.7835 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 171.0001 -DE/DX = 0.002 ! ! D2 D(1,2,3,8) -7.3251 -DE/DX = 0.0015 ! ! D3 D(17,2,3,4) -7.7778 -DE/DX = 0.0002 ! ! D4 D(17,2,3,8) 173.8969 -DE/DX = -0.0003 ! ! D5 D(2,3,4,5) -178.2228 -DE/DX = -0.0003 ! ! D6 D(2,3,4,16) 1.8748 -DE/DX = -0.0003 ! ! D7 D(8,3,4,5) 0.0928 -DE/DX = 0.0002 ! ! D8 D(8,3,4,16) -179.8096 -DE/DX = 0.0002 ! ! D9 D(2,3,8,7) 178.7282 -DE/DX = 0.0003 ! ! D10 D(2,3,8,9) -1.0911 -DE/DX = 0.0003 ! ! D11 D(4,3,8,7) 0.4395 -DE/DX = -0.0002 ! ! D12 D(4,3,8,9) -179.3798 -DE/DX = -0.0002 ! ! D13 D(3,4,5,6) -0.3732 -DE/DX = -0.0001 ! ! D14 D(3,4,5,13) -178.5448 -DE/DX = -0.0001 ! ! D15 D(16,4,5,6) 179.5288 -DE/DX = -0.0001 ! ! D16 D(16,4,5,13) 1.3571 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 0.1325 -DE/DX = 0.0 ! ! D18 D(4,5,6,11) -178.7096 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.6161 -DE/DX = -0.0001 ! ! D20 D(13,5,6,11) -0.2259 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -174.1859 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.4647 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.3905 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.739 -DE/DX = 0.0001 ! ! D25 D(11,6,7,8) 179.0086 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.1208 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -7.0904 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.1521 -DE/DX = 0.0 ! ! D29 D(6,7,8,3) -0.6662 -DE/DX = 0.0001 ! ! D30 D(6,7,8,9) 179.149 -DE/DX = 0.0001 ! ! D31 D(10,7,8,3) 179.4643 -DE/DX = 0.0001 ! ! D32 D(10,7,8,9) -0.7205 -DE/DX = 0.0 ! ! D33 D(6,11,12,13) 11.5775 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -107.2259 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 130.3529 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -11.6822 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 106.7895 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.2952 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01645136 RMS(Int)= 0.01111918 Iteration 2 RMS(Cart)= 0.00053256 RMS(Int)= 0.01110404 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.01110404 Iteration 1 RMS(Cart)= 0.00699455 RMS(Int)= 0.00472011 Iteration 2 RMS(Cart)= 0.00297709 RMS(Int)= 0.00526525 Iteration 3 RMS(Cart)= 0.00126683 RMS(Int)= 0.00577403 Iteration 4 RMS(Cart)= 0.00053909 RMS(Int)= 0.00602716 Iteration 5 RMS(Cart)= 0.00022941 RMS(Int)= 0.00614052 Iteration 6 RMS(Cart)= 0.00009763 RMS(Int)= 0.00618971 Iteration 7 RMS(Cart)= 0.00004155 RMS(Int)= 0.00621081 Iteration 8 RMS(Cart)= 0.00001768 RMS(Int)= 0.00621982 Iteration 9 RMS(Cart)= 0.00000752 RMS(Int)= 0.00622366 Iteration 10 RMS(Cart)= 0.00000320 RMS(Int)= 0.00622530 Iteration 11 RMS(Cart)= 0.00000136 RMS(Int)= 0.00622600 Iteration 12 RMS(Cart)= 0.00000058 RMS(Int)= 0.00622629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.132821 -0.140506 1.566588 2 6 0 0.008504 0.031480 1.197640 3 6 0 1.197321 -0.016668 2.068718 4 6 0 2.466337 0.203980 1.495977 5 6 0 3.548420 0.139746 2.335998 6 6 0 3.405026 -0.113178 3.694693 7 6 0 2.170659 -0.313793 4.279924 8 6 0 1.060552 -0.263306 3.437533 9 1 0 0.064991 -0.421004 3.831804 10 1 0 2.076601 -0.500045 5.341455 11 8 0 4.628301 -0.094009 4.300292 12 6 0 5.591687 0.016756 3.239454 13 8 0 4.875804 0.333898 2.040856 14 1 0 6.104879 -0.942486 3.118795 15 1 0 6.289476 0.820840 3.470340 16 1 0 2.577629 0.413627 0.438977 17 1 0 0.214992 0.357647 0.156242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211744 0.000000 3 C 2.386845 1.474579 0.000000 4 C 3.616296 2.481876 1.409653 0.000000 5 C 4.752320 3.720025 2.371407 1.371373 0.000000 6 C 5.012148 4.218123 2.743551 2.411655 1.389455 7 C 4.278457 3.780821 2.434153 2.847083 2.425443 8 C 2.885549 2.492153 1.397565 2.442177 2.750512 9 H 2.577719 2.673342 2.134041 3.407809 3.832252 10 H 4.967824 4.661626 3.423097 3.928772 3.407104 11 O 6.376976 5.566392 4.093596 3.553459 2.253716 12 C 6.931249 5.944842 4.547768 3.583654 2.237476 13 O 6.045954 4.949049 3.695255 2.473722 1.373591 14 H 7.445591 6.465697 5.103325 4.145710 2.884351 15 H 7.722626 6.725985 5.347524 4.346840 3.043684 16 H 3.917398 2.705921 2.178638 1.083322 2.148520 17 H 2.013413 1.110644 2.182349 2.624320 3.988804 6 7 8 9 10 6 C 0.000000 7 C 1.380726 0.000000 8 C 2.363309 1.394457 0.000000 9 H 3.356992 2.155492 1.082341 0.000000 10 H 2.150862 1.081843 2.171019 2.516321 0.000000 11 O 1.365108 2.467534 3.674486 4.598936 2.785689 12 C 2.237322 3.590999 4.544101 5.575561 4.128114 13 O 2.257929 3.570818 4.106520 5.188574 4.407375 14 H 2.882467 4.149888 5.099816 6.104145 4.622013 15 H 3.040194 4.348273 5.340234 6.357441 4.795219 16 H 3.400264 3.930349 3.427988 4.303631 5.011998 17 H 4.787340 4.613048 3.444912 3.760127 5.575631 11 12 13 14 15 11 O 0.000000 12 C 1.437275 0.000000 13 O 2.312880 1.431679 0.000000 14 H 2.072711 1.094564 2.074063 0.000000 15 H 2.070090 1.089389 2.068576 1.807478 0.000000 16 H 4.401443 4.133367 2.802495 4.632706 4.809657 17 H 6.070785 6.207354 5.027474 6.719958 6.935211 16 17 16 H 0.000000 17 H 2.380153 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4123678 0.6979038 0.5819951 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7055171991 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.008977 0.040925 0.009097 Rot= 0.999996 -0.000695 -0.000722 0.002618 Ang= -0.32 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(RB3LYP) = -534.266308418 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000753035 -0.004045019 -0.001249455 2 6 -0.001841470 0.012357732 0.003509472 3 6 0.000250485 -0.002270811 -0.000771887 4 6 0.000216375 -0.000585011 -0.000020296 5 6 -0.000032762 0.000352136 0.000025626 6 6 0.000083784 -0.000017756 0.000008843 7 6 -0.000058414 0.000204682 -0.000005058 8 6 0.000165639 -0.001225945 -0.000068771 9 1 -0.000001984 -0.000030561 -0.000050903 10 1 -0.000002897 0.000016453 0.000002050 11 8 -0.000039812 -0.000047723 0.000002169 12 6 -0.000036885 0.000191408 0.000000914 13 8 0.000019926 0.000082148 0.000023754 14 1 -0.000054227 -0.000015837 -0.000013357 15 1 0.000037998 -0.000029780 -0.000002943 16 1 0.000012030 -0.000284468 -0.000045587 17 1 0.000529178 -0.004651651 -0.001344571 ------------------------------------------------------------------- Cartesian Forces: Max 0.012357732 RMS 0.002070794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004727590 RMS 0.000953021 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 21 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00143 0.01176 0.01705 0.02008 0.02127 Eigenvalues --- 0.02207 0.02237 0.02354 0.02774 0.02991 Eigenvalues --- 0.04777 0.09043 0.09485 0.09644 0.12120 Eigenvalues --- 0.13524 0.14577 0.15786 0.16306 0.17050 Eigenvalues --- 0.19090 0.21411 0.21886 0.22631 0.24382 Eigenvalues --- 0.26948 0.31459 0.31781 0.32487 0.33581 Eigenvalues --- 0.34686 0.35388 0.35533 0.35769 0.35822 Eigenvalues --- 0.37038 0.40825 0.42060 0.43364 0.45862 Eigenvalues --- 0.47737 0.49489 0.51932 0.950371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08194446D-03 EMin= 1.43075602D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02128265 RMS(Int)= 0.00125335 Iteration 2 RMS(Cart)= 0.00114833 RMS(Int)= 0.00033974 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00033973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033973 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28986 -0.00052 0.00000 -0.00030 -0.00030 2.28957 R2 2.78655 0.00003 0.00000 -0.00151 -0.00151 2.78504 R3 2.09881 -0.00001 0.00000 0.00040 0.00040 2.09922 R4 2.66386 0.00011 0.00000 0.00002 0.00002 2.66387 R5 2.64102 0.00005 0.00000 0.00054 0.00054 2.64156 R6 2.59152 -0.00004 0.00000 0.00023 0.00022 2.59174 R7 2.04718 -0.00001 0.00000 -0.00013 -0.00013 2.04705 R8 2.62569 -0.00000 0.00000 -0.00019 -0.00019 2.62550 R9 2.59571 -0.00000 0.00000 -0.00018 -0.00018 2.59553 R10 2.60919 0.00003 0.00000 0.00047 0.00047 2.60967 R11 2.57968 -0.00005 0.00000 -0.00082 -0.00082 2.57886 R12 2.63514 -0.00003 0.00000 -0.00039 -0.00039 2.63476 R13 2.04439 -0.00000 0.00000 -0.00003 -0.00003 2.04436 R14 2.04533 -0.00001 0.00000 -0.00011 -0.00011 2.04521 R15 2.71606 0.00000 0.00000 0.00010 0.00010 2.71616 R16 2.70548 -0.00004 0.00000 -0.00102 -0.00102 2.70446 R17 2.06843 -0.00001 0.00000 0.00020 0.00020 2.06863 R18 2.05865 0.00000 0.00000 0.00013 0.00013 2.05878 A1 2.18323 0.00067 0.00000 0.00463 0.00282 2.18605 A2 2.09704 -0.00016 0.00000 0.00238 0.00057 2.09761 A3 1.99720 0.00035 0.00000 0.00413 0.00232 1.99953 A4 2.07219 0.00009 0.00000 -0.00208 -0.00209 2.07010 A5 2.10069 -0.00001 0.00000 0.00253 0.00252 2.10321 A6 2.11025 -0.00007 0.00000 -0.00034 -0.00038 2.10987 A7 2.04218 0.00005 0.00000 0.00020 0.00017 2.04236 A8 2.11671 -0.00004 0.00000 -0.00012 -0.00012 2.11660 A9 2.12429 -0.00002 0.00000 -0.00007 -0.00006 2.12423 A10 2.12477 -0.00001 0.00000 0.00035 0.00033 2.12511 A11 2.24499 -0.00000 0.00000 -0.00008 -0.00007 2.24492 A12 1.91301 0.00001 0.00000 -0.00015 -0.00014 1.91286 A13 2.13316 -0.00001 0.00000 -0.00042 -0.00043 2.13273 A14 1.91641 0.00001 0.00000 0.00010 0.00009 1.91650 A15 2.23333 -0.00000 0.00000 0.00041 0.00041 2.23375 A16 2.03799 0.00003 0.00000 0.00023 0.00023 2.03822 A17 2.11606 -0.00001 0.00000 0.00032 0.00032 2.11638 A18 2.12913 -0.00002 0.00000 -0.00055 -0.00055 2.12858 A19 2.11783 0.00002 0.00000 0.00025 0.00024 2.11807 A20 2.06294 -0.00005 0.00000 -0.00056 -0.00056 2.06238 A21 2.10241 0.00004 0.00000 0.00033 0.00033 2.10274 A22 1.84865 -0.00002 0.00000 0.00024 0.00024 1.84888 A23 1.87532 0.00004 0.00000 0.00006 0.00006 1.87537 A24 1.90508 -0.00005 0.00000 -0.00023 -0.00023 1.90485 A25 1.90688 0.00003 0.00000 0.00040 0.00040 1.90728 A26 1.91377 -0.00006 0.00000 -0.00004 -0.00004 1.91373 A27 1.91157 0.00004 0.00000 0.00056 0.00056 1.91213 A28 1.94970 0.00001 0.00000 -0.00072 -0.00072 1.94897 A29 1.84628 -0.00003 0.00000 0.00039 0.00039 1.84667 D1 3.14159 -0.00406 0.00000 0.00000 -0.00000 3.14159 D2 -0.01121 -0.00392 0.00000 0.01220 0.01220 0.00100 D3 -0.11519 0.00458 0.00000 0.11189 0.11189 -0.00329 D4 3.01520 0.00473 0.00000 0.12410 0.12410 3.13930 D5 -3.13207 -0.00036 0.00000 -0.00417 -0.00418 -3.13625 D6 0.00849 -0.00013 0.00000 0.00025 0.00024 0.00873 D7 0.02079 -0.00050 0.00000 -0.01646 -0.01645 0.00434 D8 -3.12183 -0.00027 0.00000 -0.01204 -0.01203 -3.13387 D9 3.14114 0.00027 0.00000 -0.00147 -0.00149 3.13965 D10 0.00526 0.00005 0.00000 -0.00615 -0.00616 -0.00090 D11 -0.01191 0.00041 0.00000 0.01099 0.01099 -0.00092 D12 3.13540 0.00020 0.00000 0.00631 0.00631 -3.14147 D13 -0.01478 0.00029 0.00000 0.01157 0.01157 -0.00321 D14 -3.12234 0.00028 0.00000 0.00637 0.00637 -3.11598 D15 3.12785 0.00006 0.00000 0.00713 0.00713 3.13498 D16 0.02029 0.00004 0.00000 0.00193 0.00193 0.02221 D17 -0.00051 0.00001 0.00000 -0.00093 -0.00092 -0.00144 D18 -3.11820 -0.00002 0.00000 -0.00457 -0.00456 -3.12277 D19 3.11286 0.00003 0.00000 0.00339 0.00339 3.11625 D20 -0.00483 -0.00001 0.00000 -0.00025 -0.00025 -0.00508 D21 -3.04076 -0.00001 0.00000 0.00332 0.00331 -3.03744 D22 0.13156 -0.00002 0.00000 -0.00139 -0.00139 0.13017 D23 0.00993 -0.00012 0.00000 -0.00508 -0.00508 0.00485 D24 -3.13103 -0.00006 0.00000 -0.00576 -0.00576 -3.13680 D25 3.12299 -0.00008 0.00000 -0.00074 -0.00074 3.12225 D26 -0.01797 -0.00001 0.00000 -0.00143 -0.00143 -0.01939 D27 -0.12366 0.00004 0.00000 0.00183 0.00183 -0.12183 D28 3.04358 0.00000 0.00000 -0.00206 -0.00206 3.04152 D29 -0.00364 -0.00009 0.00000 0.00001 0.00000 -0.00364 D30 3.13210 0.00012 0.00000 0.00479 0.00478 3.13689 D31 3.13731 -0.00016 0.00000 0.00070 0.00070 3.13801 D32 -0.01013 0.00006 0.00000 0.00548 0.00548 -0.00465 D33 0.20274 -0.00005 0.00000 -0.00266 -0.00266 0.20008 D34 -1.87136 0.00003 0.00000 -0.00252 -0.00252 -1.87387 D35 2.27521 0.00004 0.00000 -0.00173 -0.00173 2.27348 D36 -0.20508 0.00004 0.00000 0.00251 0.00251 -0.20257 D37 1.86342 -0.00003 0.00000 0.00224 0.00224 1.86566 D38 -2.27453 -0.00004 0.00000 0.00168 0.00168 -2.27285 Item Value Threshold Converged? Maximum Force 0.005123 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.157493 0.001800 NO RMS Displacement 0.021241 0.001200 NO Predicted change in Energy=-5.579008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.136294 -0.107153 1.567673 2 6 0 0.007243 0.057506 1.202772 3 6 0 1.194644 0.000598 2.073902 4 6 0 2.464091 0.214261 1.499447 5 6 0 3.546884 0.147557 2.338552 6 6 0 3.405381 -0.114577 3.695594 7 6 0 2.171518 -0.321405 4.280320 8 6 0 1.060265 -0.261275 3.440414 9 1 0 0.064821 -0.418689 3.834932 10 1 0 2.078540 -0.520113 5.339670 11 8 0 4.629261 -0.101631 4.299158 12 6 0 5.591310 0.017483 3.237938 13 8 0 4.874005 0.341894 2.042786 14 1 0 6.105243 -0.940565 3.110192 15 1 0 6.289295 0.820109 3.473593 16 1 0 2.574865 0.424672 0.442616 17 1 0 0.227285 0.274305 0.135727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211587 0.000000 3 C 2.387708 1.473780 0.000000 4 C 3.615347 2.479655 1.409661 0.000000 5 C 4.753030 3.718490 2.371639 1.371492 0.000000 6 C 5.015467 4.217952 2.744177 2.411892 1.389353 7 C 4.283220 3.781397 2.434389 2.847067 2.425287 8 C 2.890637 2.493495 1.397852 2.442174 2.750367 9 H 2.584607 2.675508 2.133900 3.407581 3.832042 10 H 4.973294 4.662385 3.423106 3.928774 3.407128 11 O 6.379863 5.565607 4.093752 3.553326 2.253355 12 C 6.932963 5.943510 4.548180 3.583375 2.237295 13 O 6.045748 4.946905 3.695287 2.473700 1.373497 14 H 7.450758 6.466839 5.106238 4.145614 2.885245 15 H 7.722157 6.723270 5.346606 4.347009 3.043264 16 H 3.914242 2.702838 2.178519 1.083253 2.148532 17 H 2.013785 1.110858 2.183397 2.620427 3.986006 6 7 8 9 10 6 C 0.000000 7 C 1.380977 0.000000 8 C 2.363515 1.394253 0.000000 9 H 3.357266 2.155460 1.082281 0.000000 10 H 2.151266 1.081828 2.170496 2.515867 0.000000 11 O 1.364675 2.467621 3.674324 4.598928 2.786389 12 C 2.237225 3.591153 4.544125 5.575726 4.128660 13 O 2.257654 3.570709 4.106311 5.188306 4.407621 14 H 2.883437 4.150512 5.101204 6.106087 4.621870 15 H 3.039718 4.348557 5.339779 6.356827 4.796758 16 H 3.400355 3.930305 3.428022 4.303416 5.011995 17 H 4.787920 4.616553 3.449878 3.767062 5.580257 11 12 13 14 15 11 O 0.000000 12 C 1.437329 0.000000 13 O 2.312538 1.431139 0.000000 14 H 2.072673 1.094670 2.073646 0.000000 15 H 2.070477 1.089460 2.068561 1.807182 0.000000 16 H 4.401188 4.132623 2.802399 4.630703 4.810424 17 H 6.070657 6.201809 5.023290 6.698787 6.941701 16 17 16 H 0.000000 17 H 2.372324 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4114077 0.6978221 0.5818640 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6996174904 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.005042 0.050470 0.006306 Rot= 0.999996 -0.002661 -0.000350 0.001128 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.266858877 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000431678 -0.000090976 -0.000047301 2 6 -0.000984439 0.000344958 0.000106330 3 6 0.000359251 -0.000118716 -0.000195302 4 6 0.000302429 -0.000002202 0.000279449 5 6 -0.000126643 -0.000043446 -0.000139112 6 6 -0.000280060 -0.000023877 -0.000077795 7 6 0.000069317 0.000010300 0.000001885 8 6 -0.000152849 0.000108006 -0.000213454 9 1 -0.000037940 -0.000051178 0.000024828 10 1 0.000046278 -0.000010783 0.000011351 11 8 0.000133771 -0.000045160 0.000189480 12 6 0.000184929 -0.000016748 0.000097559 13 8 0.000018790 0.000119468 -0.000207775 14 1 -0.000080318 0.000018193 0.000021962 15 1 -0.000041852 0.000008670 0.000002600 16 1 0.000001920 -0.000071608 -0.000039157 17 1 0.000155737 -0.000134901 0.000184453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984439 RMS 0.000203494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486489 RMS 0.000111299 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 21 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.50D-04 DEPred=-5.58D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.5968D+00 5.1232D-01 Trust test= 9.87D-01 RLast= 1.71D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.01208 0.01704 0.02008 0.02123 Eigenvalues --- 0.02203 0.02237 0.02354 0.02764 0.02992 Eigenvalues --- 0.04704 0.09042 0.09483 0.09643 0.12123 Eigenvalues --- 0.13523 0.14576 0.15786 0.16298 0.17115 Eigenvalues --- 0.19113 0.21419 0.21890 0.22627 0.24390 Eigenvalues --- 0.26946 0.31459 0.31775 0.32489 0.33582 Eigenvalues --- 0.34686 0.35389 0.35533 0.35769 0.35822 Eigenvalues --- 0.37042 0.40825 0.42062 0.43369 0.45863 Eigenvalues --- 0.47738 0.49490 0.51936 0.950181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.17595344D-06 EMin= 1.43149720D-03 Quartic linear search produced a step of 0.02056. Iteration 1 RMS(Cart)= 0.00278905 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000727 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28957 -0.00041 -0.00001 -0.00058 -0.00059 2.28898 R2 2.78504 0.00018 -0.00003 0.00105 0.00101 2.78605 R3 2.09922 -0.00017 0.00001 -0.00057 -0.00056 2.09866 R4 2.66387 0.00014 0.00000 0.00016 0.00016 2.66404 R5 2.64156 -0.00015 0.00001 -0.00029 -0.00028 2.64128 R6 2.59174 -0.00015 0.00000 -0.00029 -0.00028 2.59146 R7 2.04705 0.00002 -0.00000 0.00007 0.00007 2.04712 R8 2.62550 0.00005 -0.00000 0.00009 0.00009 2.62558 R9 2.59553 0.00010 -0.00000 0.00025 0.00024 2.59578 R10 2.60967 -0.00010 0.00001 -0.00032 -0.00032 2.60935 R11 2.57886 0.00017 -0.00002 0.00032 0.00031 2.57917 R12 2.63476 0.00003 -0.00001 0.00025 0.00025 2.63500 R13 2.04436 0.00001 -0.00000 0.00004 0.00004 2.04440 R14 2.04521 0.00005 -0.00000 0.00009 0.00009 2.04531 R15 2.71616 0.00004 0.00000 -0.00014 -0.00014 2.71602 R16 2.70446 0.00019 -0.00002 0.00097 0.00095 2.70541 R17 2.06863 -0.00006 0.00000 -0.00024 -0.00023 2.06839 R18 2.05878 -0.00002 0.00000 -0.00007 -0.00007 2.05871 A1 2.18605 -0.00003 0.00006 -0.00015 -0.00013 2.18591 A2 2.09761 0.00021 0.00001 0.00143 0.00141 2.09901 A3 1.99953 -0.00018 0.00005 -0.00128 -0.00127 1.99826 A4 2.07010 0.00049 -0.00004 0.00299 0.00295 2.07305 A5 2.10321 -0.00048 0.00005 -0.00291 -0.00287 2.10035 A6 2.10987 -0.00000 -0.00001 -0.00008 -0.00009 2.10978 A7 2.04236 0.00003 0.00000 0.00012 0.00012 2.04248 A8 2.11660 -0.00002 -0.00000 -0.00004 -0.00004 2.11656 A9 2.12423 -0.00001 -0.00000 -0.00008 -0.00008 2.12414 A10 2.12511 -0.00006 0.00001 -0.00011 -0.00011 2.12500 A11 2.24492 0.00003 -0.00000 -0.00003 -0.00003 2.24489 A12 1.91286 0.00003 -0.00000 0.00013 0.00013 1.91299 A13 2.13273 0.00005 -0.00001 0.00012 0.00011 2.13284 A14 1.91650 0.00003 0.00000 0.00015 0.00015 1.91665 A15 2.23375 -0.00008 0.00001 -0.00027 -0.00027 2.23348 A16 2.03822 -0.00000 0.00000 -0.00006 -0.00005 2.03817 A17 2.11638 -0.00005 0.00001 -0.00029 -0.00028 2.11609 A18 2.12858 0.00005 -0.00001 0.00035 0.00034 2.12892 A19 2.11807 -0.00001 0.00000 0.00001 0.00002 2.11809 A20 2.06238 0.00002 -0.00001 0.00011 0.00010 2.06247 A21 2.10274 -0.00001 0.00001 -0.00012 -0.00012 2.10263 A22 1.84888 -0.00005 0.00000 0.00011 0.00011 1.84900 A23 1.87537 0.00005 0.00000 0.00018 0.00019 1.87556 A24 1.90485 -0.00006 -0.00000 -0.00028 -0.00029 1.90456 A25 1.90728 -0.00002 0.00001 -0.00005 -0.00004 1.90724 A26 1.91373 -0.00001 -0.00000 -0.00008 -0.00008 1.91365 A27 1.91213 -0.00001 0.00001 -0.00036 -0.00035 1.91179 A28 1.94897 0.00005 -0.00001 0.00057 0.00056 1.94953 A29 1.84667 -0.00005 0.00001 -0.00016 -0.00015 1.84652 D1 3.14159 -0.00011 -0.00000 0.00000 0.00000 3.14159 D2 0.00100 -0.00014 0.00025 -0.00375 -0.00350 -0.00251 D3 -0.00329 0.00012 0.00230 0.00044 0.00275 -0.00055 D4 3.13930 0.00009 0.00255 -0.00331 -0.00076 3.13854 D5 -3.13625 -0.00006 -0.00009 -0.00472 -0.00481 -3.14106 D6 0.00873 -0.00005 0.00000 -0.00495 -0.00495 0.00378 D7 0.00434 -0.00003 -0.00034 -0.00095 -0.00129 0.00305 D8 -3.13387 -0.00002 -0.00025 -0.00118 -0.00142 -3.13529 D9 3.13965 0.00004 -0.00003 0.00361 0.00358 -3.13996 D10 -0.00090 0.00005 -0.00013 0.00439 0.00426 0.00336 D11 -0.00092 0.00001 0.00023 -0.00023 -0.00000 -0.00092 D12 -3.14147 0.00002 0.00013 0.00055 0.00068 -3.14079 D13 -0.00321 0.00003 0.00024 0.00113 0.00137 -0.00185 D14 -3.11598 0.00005 0.00013 0.00155 0.00168 -3.11430 D15 3.13498 0.00002 0.00015 0.00136 0.00150 3.13648 D16 0.02221 0.00004 0.00004 0.00178 0.00181 0.02403 D17 -0.00144 -0.00000 -0.00002 -0.00013 -0.00015 -0.00159 D18 -3.12277 0.00000 -0.00009 0.00013 0.00004 -3.12273 D19 3.11625 -0.00002 0.00007 -0.00048 -0.00041 3.11584 D20 -0.00508 -0.00001 -0.00001 -0.00022 -0.00022 -0.00530 D21 -3.03744 -0.00002 0.00007 -0.00132 -0.00125 -3.03869 D22 0.13017 -0.00000 -0.00003 -0.00094 -0.00097 0.12920 D23 0.00485 -0.00002 -0.00010 -0.00105 -0.00116 0.00369 D24 -3.13680 -0.00001 -0.00012 -0.00051 -0.00063 -3.13743 D25 3.12225 -0.00003 -0.00002 -0.00136 -0.00138 3.12088 D26 -0.01939 -0.00001 -0.00003 -0.00082 -0.00085 -0.02024 D27 -0.12183 0.00002 0.00004 0.00121 0.00124 -0.12058 D28 3.04152 0.00002 -0.00004 0.00148 0.00144 3.04296 D29 -0.00364 0.00002 0.00000 0.00121 0.00121 -0.00243 D30 3.13689 0.00001 0.00010 0.00042 0.00052 3.13740 D31 3.13801 0.00001 0.00001 0.00067 0.00068 3.13869 D32 -0.00465 -0.00001 0.00011 -0.00013 -0.00002 -0.00467 D33 0.20008 -0.00002 -0.00005 -0.00177 -0.00183 0.19826 D34 -1.87387 0.00000 -0.00005 -0.00163 -0.00168 -1.87555 D35 2.27348 -0.00001 -0.00004 -0.00212 -0.00216 2.27132 D36 -0.20257 0.00001 0.00005 0.00165 0.00171 -0.20087 D37 1.86566 -0.00004 0.00005 0.00138 0.00142 1.86709 D38 -2.27285 0.00001 0.00003 0.00181 0.00184 -2.27101 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.009144 0.001800 NO RMS Displacement 0.002788 0.001200 NO Predicted change in Energy=-3.312781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.137246 -0.103134 1.572372 2 6 0 0.005139 0.060315 1.204371 3 6 0 1.195479 -0.000855 2.072102 4 6 0 2.465435 0.211367 1.498029 5 6 0 3.547672 0.145705 2.337688 6 6 0 3.405386 -0.115675 3.694840 7 6 0 2.171435 -0.322535 4.278973 8 6 0 1.060427 -0.261850 3.438566 9 1 0 0.064761 -0.418822 3.832833 10 1 0 2.078319 -0.521188 5.338341 11 8 0 4.628913 -0.101791 4.299465 12 6 0 5.591762 0.018846 3.239242 13 8 0 4.874946 0.340844 2.042540 14 1 0 6.107757 -0.938135 3.112863 15 1 0 6.287350 0.823485 3.474950 16 1 0 2.576907 0.419833 0.440849 17 1 0 0.223915 0.276566 0.137261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211274 0.000000 3 C 2.387844 1.474316 0.000000 4 C 3.617146 2.482359 1.409747 0.000000 5 C 4.753535 3.720382 2.371672 1.371341 0.000000 6 C 5.014034 4.218422 2.744112 2.411730 1.389398 7 C 4.280327 3.780554 2.434388 2.846952 2.425256 8 C 2.887497 2.491797 1.397706 2.442062 2.750350 9 H 2.579567 2.672440 2.133867 3.407591 3.832077 10 H 4.969623 4.661108 3.423225 3.928675 3.407002 11 O 6.378529 5.566432 4.093873 3.553413 2.253643 12 C 6.933462 5.945821 4.548616 3.583687 2.237677 13 O 6.046870 4.949368 3.695417 2.473662 1.373625 14 H 7.453886 6.471568 5.108048 4.146752 2.886112 15 H 7.720302 6.723402 5.345528 4.346256 3.042793 16 H 3.917751 2.706697 2.178602 1.083288 2.148378 17 H 2.014069 1.110563 2.182775 2.623042 3.988278 6 7 8 9 10 6 C 0.000000 7 C 1.380810 0.000000 8 C 2.363446 1.394383 0.000000 9 H 3.357188 2.155548 1.082329 0.000000 10 H 2.150963 1.081848 2.170830 2.516237 0.000000 11 O 1.364838 2.467457 3.674351 4.598884 2.785800 12 C 2.237388 3.591131 4.544394 5.575988 4.128212 13 O 2.257899 3.570808 4.106420 5.188460 4.407553 14 H 2.884085 4.151313 5.102841 6.107850 4.622009 15 H 3.039094 4.347479 5.338540 6.355472 4.795447 16 H 3.400235 3.930230 3.427931 4.303460 5.011939 17 H 4.788734 4.615791 3.447935 3.763793 5.579108 11 12 13 14 15 11 O 0.000000 12 C 1.437256 0.000000 13 O 2.313043 1.431644 0.000000 14 H 2.072312 1.094547 2.073934 0.000000 15 H 2.070357 1.089424 2.068726 1.807392 0.000000 16 H 4.401333 4.132934 2.802255 4.631483 4.809999 17 H 6.072157 6.205037 5.026560 6.704424 6.942949 16 17 16 H 0.000000 17 H 2.376818 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4132703 0.6976847 0.5818058 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6868481596 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.001093 0.002058 0.001344 Rot= 1.000000 -0.000031 -0.000119 0.000190 Ang= -0.03 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(RB3LYP) = -534.266861641 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000077886 0.000009997 0.000003828 2 6 -0.000000176 -0.000053160 -0.000038857 3 6 -0.000044987 0.000054320 0.000101468 4 6 -0.000006875 0.000027288 0.000015302 5 6 0.000027118 -0.000059202 -0.000050857 6 6 -0.000127638 0.000014078 -0.000049566 7 6 -0.000025596 0.000002747 0.000022640 8 6 0.000054698 -0.000025880 0.000014669 9 1 -0.000009331 0.000005485 0.000002899 10 1 0.000014569 0.000004016 0.000001666 11 8 0.000023420 -0.000025268 0.000087083 12 6 0.000026489 0.000028145 -0.000054515 13 8 0.000011813 -0.000006293 0.000013549 14 1 -0.000015964 0.000005667 -0.000014461 15 1 0.000003911 0.000000462 -0.000000836 16 1 -0.000005725 0.000007645 -0.000019249 17 1 -0.000003611 0.000009956 -0.000034760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127638 RMS 0.000038063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104287 RMS 0.000025126 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 21 out of 41 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 1 2 3 DE= -2.76D-06 DEPred=-3.31D-06 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 1.5968D+00 3.9119D-02 Trust test= 8.34D-01 RLast= 1.30D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00143 0.01296 0.01713 0.02015 0.02121 Eigenvalues --- 0.02185 0.02244 0.02360 0.02833 0.02989 Eigenvalues --- 0.04721 0.09027 0.09467 0.09630 0.12149 Eigenvalues --- 0.13550 0.14608 0.15795 0.16325 0.18039 Eigenvalues --- 0.19085 0.21350 0.21873 0.22760 0.24195 Eigenvalues --- 0.27180 0.31483 0.31744 0.32793 0.33597 Eigenvalues --- 0.34683 0.35374 0.35524 0.35774 0.35822 Eigenvalues --- 0.36878 0.40826 0.41942 0.43324 0.45937 Eigenvalues --- 0.47726 0.49355 0.51726 0.940861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.84880502D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77196 0.22804 Iteration 1 RMS(Cart)= 0.00069931 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28898 -0.00007 0.00013 -0.00019 -0.00006 2.28892 R2 2.78605 -0.00002 -0.00023 0.00015 -0.00008 2.78597 R3 2.09866 0.00004 0.00013 -0.00005 0.00007 2.09873 R4 2.66404 -0.00002 -0.00004 0.00004 -0.00000 2.66403 R5 2.64128 0.00001 0.00006 -0.00006 0.00000 2.64129 R6 2.59146 -0.00004 0.00006 -0.00014 -0.00008 2.59138 R7 2.04712 0.00002 -0.00002 0.00007 0.00005 2.04717 R8 2.62558 0.00002 -0.00002 0.00005 0.00003 2.62562 R9 2.59578 -0.00000 -0.00006 0.00005 -0.00000 2.59577 R10 2.60935 -0.00001 0.00007 -0.00007 0.00000 2.60935 R11 2.57917 0.00007 -0.00007 0.00022 0.00015 2.57932 R12 2.63500 -0.00003 -0.00006 -0.00003 -0.00009 2.63492 R13 2.04440 -0.00000 -0.00001 0.00000 -0.00000 2.04439 R14 2.04531 0.00001 -0.00002 0.00005 0.00003 2.04533 R15 2.71602 0.00006 0.00003 0.00016 0.00019 2.71621 R16 2.70541 -0.00003 -0.00022 0.00010 -0.00012 2.70530 R17 2.06839 -0.00001 0.00005 -0.00008 -0.00003 2.06837 R18 2.05871 0.00000 0.00002 -0.00002 -0.00000 2.05871 A1 2.18591 -0.00005 0.00003 -0.00022 -0.00019 2.18572 A2 2.09901 0.00001 -0.00032 0.00037 0.00005 2.09906 A3 1.99826 0.00003 0.00029 -0.00015 0.00014 1.99840 A4 2.07305 -0.00010 -0.00067 0.00017 -0.00050 2.07255 A5 2.10035 0.00007 0.00065 -0.00026 0.00039 2.10074 A6 2.10978 0.00003 0.00002 0.00009 0.00011 2.10990 A7 2.04248 -0.00001 -0.00003 -0.00000 -0.00003 2.04245 A8 2.11656 -0.00000 0.00001 -0.00005 -0.00004 2.11651 A9 2.12414 0.00001 0.00002 0.00005 0.00007 2.12422 A10 2.12500 -0.00003 0.00002 -0.00015 -0.00012 2.12488 A11 2.24489 0.00000 0.00001 0.00004 0.00005 2.24494 A12 1.91299 0.00002 -0.00003 0.00009 0.00006 1.91305 A13 2.13284 0.00004 -0.00003 0.00020 0.00018 2.13302 A14 1.91665 -0.00002 -0.00003 -0.00001 -0.00004 1.91661 A15 2.23348 -0.00002 0.00006 -0.00019 -0.00013 2.23335 A16 2.03817 -0.00003 0.00001 -0.00010 -0.00009 2.03808 A17 2.11609 -0.00000 0.00006 -0.00013 -0.00007 2.11603 A18 2.12892 0.00003 -0.00008 0.00023 0.00016 2.12908 A19 2.11809 -0.00001 -0.00000 -0.00004 -0.00005 2.11804 A20 2.06247 0.00000 -0.00002 0.00001 -0.00001 2.06246 A21 2.10263 0.00001 0.00003 0.00003 0.00006 2.10269 A22 1.84900 -0.00002 -0.00003 -0.00007 -0.00010 1.84890 A23 1.87556 0.00001 -0.00004 0.00008 0.00004 1.87559 A24 1.90456 0.00000 0.00007 -0.00014 -0.00007 1.90449 A25 1.90724 0.00000 0.00001 0.00002 0.00003 1.90727 A26 1.91365 -0.00002 0.00002 -0.00017 -0.00015 1.91349 A27 1.91179 0.00000 0.00008 0.00002 0.00010 1.91188 A28 1.94953 0.00001 -0.00013 0.00019 0.00007 1.94960 A29 1.84652 0.00001 0.00003 -0.00007 -0.00004 1.84648 D1 3.14159 -0.00001 -0.00000 0.00000 0.00000 3.14159 D2 -0.00251 0.00001 0.00080 0.00048 0.00128 -0.00123 D3 -0.00055 -0.00001 -0.00063 0.00064 0.00002 -0.00053 D4 3.13854 0.00001 0.00017 0.00112 0.00129 3.13983 D5 -3.14106 0.00003 0.00110 0.00057 0.00167 -3.13939 D6 0.00378 0.00002 0.00113 0.00015 0.00127 0.00506 D7 0.00305 0.00001 0.00029 0.00010 0.00039 0.00344 D8 -3.13529 -0.00000 0.00032 -0.00033 -0.00001 -3.13530 D9 -3.13996 -0.00002 -0.00082 -0.00041 -0.00123 -3.14118 D10 0.00336 -0.00002 -0.00097 -0.00027 -0.00124 0.00213 D11 -0.00092 0.00000 0.00000 0.00008 0.00008 -0.00085 D12 -3.14079 -0.00000 -0.00015 0.00022 0.00007 -3.14072 D13 -0.00185 -0.00002 -0.00031 -0.00023 -0.00054 -0.00239 D14 -3.11430 -0.00000 -0.00038 0.00047 0.00008 -3.11421 D15 3.13648 -0.00000 -0.00034 0.00020 -0.00014 3.13634 D16 0.02403 0.00001 -0.00041 0.00090 0.00049 0.02451 D17 -0.00159 0.00001 0.00003 0.00020 0.00023 -0.00136 D18 -3.12273 0.00000 -0.00001 0.00016 0.00015 -3.12258 D19 3.11584 -0.00000 0.00009 -0.00038 -0.00029 3.11555 D20 -0.00530 -0.00001 0.00005 -0.00042 -0.00037 -0.00567 D21 -3.03869 -0.00001 0.00029 -0.00035 -0.00007 -3.03876 D22 0.12920 0.00000 0.00022 0.00028 0.00050 0.12970 D23 0.00369 0.00001 0.00026 -0.00002 0.00024 0.00394 D24 -3.13743 -0.00000 0.00014 -0.00014 0.00001 -3.13742 D25 3.12088 0.00001 0.00031 0.00003 0.00035 3.12122 D26 -0.02024 0.00000 0.00019 -0.00009 0.00011 -0.02013 D27 -0.12058 0.00001 -0.00028 0.00037 0.00009 -0.12050 D28 3.04296 0.00001 -0.00033 0.00032 -0.00001 3.04295 D29 -0.00243 -0.00001 -0.00028 -0.00011 -0.00039 -0.00281 D30 3.13740 -0.00001 -0.00012 -0.00026 -0.00038 3.13702 D31 3.13869 -0.00000 -0.00015 0.00001 -0.00015 3.13854 D32 -0.00467 -0.00000 0.00000 -0.00014 -0.00014 -0.00481 D33 0.19826 -0.00001 0.00042 -0.00019 0.00023 0.19848 D34 -1.87555 0.00001 0.00038 0.00005 0.00043 -1.87512 D35 2.27132 0.00000 0.00049 -0.00012 0.00038 2.27170 D36 -0.20087 0.00000 -0.00039 -0.00006 -0.00045 -0.20131 D37 1.86709 -0.00000 -0.00032 -0.00027 -0.00060 1.86649 D38 -2.27101 -0.00001 -0.00042 -0.00013 -0.00055 -2.27156 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002669 0.001800 NO RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-1.924450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.136882 -0.104009 1.571800 2 6 0 0.005525 0.059722 1.204089 3 6 0 1.195375 -0.000116 2.072511 4 6 0 2.465244 0.212337 1.498332 5 6 0 3.547575 0.146053 2.337754 6 6 0 3.405255 -0.115535 3.694881 7 6 0 2.171376 -0.322249 4.279218 8 6 0 1.060355 -0.261488 3.438908 9 1 0 0.064688 -0.418672 3.833130 10 1 0 2.078494 -0.521044 5.338578 11 8 0 4.628905 -0.102125 4.299448 12 6 0 5.591667 0.018545 3.239010 13 8 0 4.874827 0.341317 2.042604 14 1 0 6.107038 -0.938681 3.112066 15 1 0 6.287744 0.822689 3.474954 16 1 0 2.576525 0.421080 0.441159 17 1 0 0.224647 0.275153 0.136844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211244 0.000000 3 C 2.387661 1.474273 0.000000 4 C 3.616736 2.481953 1.409746 0.000000 5 C 4.753246 3.720049 2.371616 1.371299 0.000000 6 C 5.013842 4.218166 2.743898 2.411627 1.389416 7 C 4.280456 3.780638 2.434318 2.847010 2.425389 8 C 2.887688 2.492039 1.397708 2.442142 2.750435 9 H 2.579999 2.672867 2.133875 3.407656 3.832175 10 H 4.970028 4.661383 3.423224 3.928729 3.407075 11 O 6.378430 5.566245 4.093750 3.553388 2.253689 12 C 6.933107 5.945383 4.548456 3.583579 2.237596 13 O 6.046537 4.948990 3.695381 2.473653 1.373623 14 H 7.452749 6.470367 5.107447 4.146281 2.885665 15 H 7.720481 6.723483 5.345660 4.346386 3.042957 16 H 3.917073 2.706046 2.178598 1.083316 2.148406 17 H 2.014106 1.110602 2.182863 2.622570 3.987797 6 7 8 9 10 6 C 0.000000 7 C 1.380811 0.000000 8 C 2.363341 1.394338 0.000000 9 H 3.357140 2.155556 1.082345 0.000000 10 H 2.150923 1.081846 2.170881 2.516400 0.000000 11 O 1.364918 2.467451 3.674300 4.598884 2.785656 12 C 2.237453 3.591179 4.544356 5.575987 4.128162 13 O 2.257958 3.570912 4.106487 5.188545 4.407560 14 H 2.883900 4.151105 5.102394 6.107400 4.621790 15 H 3.039305 4.347667 5.338758 6.355760 4.795466 16 H 3.400214 3.930315 3.427998 4.303484 5.012020 17 H 4.788375 4.615832 3.448191 3.764241 5.579312 11 12 13 14 15 11 O 0.000000 12 C 1.437359 0.000000 13 O 2.313107 1.431583 0.000000 14 H 2.072336 1.094534 2.073762 0.000000 15 H 2.070463 1.089422 2.068739 1.807420 0.000000 16 H 4.401409 4.132927 2.802353 4.631114 4.810234 17 H 6.071829 6.204369 5.025980 6.702826 6.942905 16 17 16 H 0.000000 17 H 2.375970 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4127593 0.6977504 0.5818402 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6913991078 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000170 0.000013 -0.000147 Rot= 1.000000 -0.000027 0.000017 -0.000038 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(RB3LYP) = -534.266861838 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000011477 -0.000004066 -0.000011007 2 6 -0.000025711 -0.000005255 0.000014602 3 6 0.000015704 0.000006740 0.000008331 4 6 -0.000002755 -0.000006333 0.000001815 5 6 0.000022832 0.000001867 -0.000001575 6 6 -0.000038372 -0.000005033 -0.000022354 7 6 0.000010552 -0.000001499 0.000008930 8 6 -0.000008127 0.000004602 -0.000010074 9 1 -0.000000062 0.000001896 -0.000000246 10 1 0.000005521 0.000001166 -0.000000154 11 8 0.000014237 0.000002260 0.000025435 12 6 0.000011275 -0.000004161 -0.000014678 13 8 -0.000008832 0.000000346 0.000009579 14 1 0.000000484 0.000000604 0.000000579 15 1 -0.000002667 0.000000952 -0.000001777 16 1 -0.000005308 -0.000000406 0.000000289 17 1 -0.000000247 0.000006321 -0.000007695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038372 RMS 0.000010892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025580 RMS 0.000005298 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 21 out of 41 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 1 2 3 4 DE= -1.97D-07 DEPred=-1.92D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.81D-03 DXMaxT set to 9.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00143 0.01347 0.01711 0.01987 0.02123 Eigenvalues --- 0.02185 0.02240 0.02372 0.02827 0.02998 Eigenvalues --- 0.04751 0.09003 0.09494 0.09649 0.12175 Eigenvalues --- 0.13546 0.14470 0.15730 0.16360 0.17782 Eigenvalues --- 0.19010 0.21328 0.21853 0.22858 0.23582 Eigenvalues --- 0.27360 0.31469 0.31671 0.32364 0.33505 Eigenvalues --- 0.34704 0.35473 0.35520 0.35785 0.35823 Eigenvalues --- 0.36964 0.40857 0.41844 0.43069 0.45975 Eigenvalues --- 0.47636 0.49727 0.51578 0.933711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.64411503D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98013 0.01274 0.00713 Iteration 1 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28892 -0.00001 0.00001 -0.00002 -0.00002 2.28890 R2 2.78597 0.00001 -0.00001 0.00005 0.00004 2.78601 R3 2.09873 0.00001 0.00000 0.00002 0.00002 2.09876 R4 2.66403 -0.00000 -0.00000 -0.00000 -0.00000 2.66403 R5 2.64129 -0.00000 0.00000 -0.00001 -0.00001 2.64127 R6 2.59138 0.00001 0.00000 0.00000 0.00001 2.59139 R7 2.04717 -0.00000 -0.00000 0.00000 0.00000 2.04717 R8 2.62562 -0.00000 -0.00000 -0.00000 -0.00001 2.62561 R9 2.59577 -0.00001 -0.00000 -0.00002 -0.00002 2.59575 R10 2.60935 -0.00001 0.00000 -0.00002 -0.00002 2.60933 R11 2.57932 0.00003 -0.00001 0.00007 0.00007 2.57939 R12 2.63492 0.00001 -0.00000 0.00002 0.00002 2.63494 R13 2.04439 -0.00000 -0.00000 -0.00000 -0.00000 2.04439 R14 2.04533 -0.00000 -0.00000 0.00000 0.00000 2.04534 R15 2.71621 0.00001 -0.00000 0.00004 0.00003 2.71625 R16 2.70530 -0.00000 -0.00000 -0.00000 -0.00000 2.70529 R17 2.06837 -0.00000 0.00000 -0.00001 -0.00000 2.06836 R18 2.05871 -0.00000 0.00000 -0.00000 -0.00000 2.05871 A1 2.18572 0.00001 0.00000 0.00002 0.00002 2.18575 A2 2.09906 -0.00001 -0.00001 -0.00000 -0.00001 2.09905 A3 1.99840 -0.00000 0.00001 -0.00002 -0.00001 1.99839 A4 2.07255 -0.00000 -0.00001 -0.00001 -0.00002 2.07253 A5 2.10074 -0.00000 0.00001 -0.00001 0.00000 2.10074 A6 2.10990 0.00000 -0.00000 0.00001 0.00001 2.10991 A7 2.04245 0.00000 -0.00000 0.00001 0.00001 2.04246 A8 2.11651 -0.00001 0.00000 -0.00004 -0.00004 2.11647 A9 2.12422 0.00000 -0.00000 0.00003 0.00003 2.12425 A10 2.12488 -0.00001 0.00000 -0.00005 -0.00004 2.12484 A11 2.24494 0.00001 -0.00000 0.00003 0.00003 2.24497 A12 1.91305 0.00000 -0.00000 0.00001 0.00001 1.91306 A13 2.13302 0.00001 -0.00000 0.00005 0.00004 2.13306 A14 1.91661 -0.00000 -0.00000 -0.00001 -0.00001 1.91660 A15 2.23335 -0.00001 0.00000 -0.00004 -0.00004 2.23331 A16 2.03808 -0.00000 0.00000 -0.00002 -0.00001 2.03806 A17 2.11603 -0.00000 0.00000 -0.00004 -0.00003 2.11600 A18 2.12908 0.00001 -0.00001 0.00005 0.00005 2.12913 A19 2.11804 -0.00000 0.00000 -0.00001 -0.00001 2.11802 A20 2.06246 0.00000 -0.00000 0.00000 0.00000 2.06246 A21 2.10269 0.00000 -0.00000 0.00001 0.00001 2.10270 A22 1.84890 -0.00001 0.00000 -0.00002 -0.00002 1.84888 A23 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A24 1.90449 0.00000 0.00000 0.00000 0.00001 1.90449 A25 1.90727 -0.00000 -0.00000 -0.00001 -0.00001 1.90726 A26 1.91349 0.00000 0.00000 0.00001 0.00001 1.91351 A27 1.91188 -0.00000 0.00000 -0.00003 -0.00003 1.91186 A28 1.94960 0.00000 -0.00001 0.00002 0.00002 1.94962 A29 1.84648 0.00001 0.00000 0.00001 0.00002 1.84650 D1 3.14159 -0.00001 -0.00000 0.00000 0.00000 3.14159 D2 -0.00123 -0.00001 -0.00000 -0.00003 -0.00003 -0.00126 D3 -0.00053 -0.00001 -0.00002 -0.00009 -0.00011 -0.00064 D4 3.13983 -0.00000 -0.00002 -0.00012 -0.00014 3.13969 D5 -3.13939 0.00000 0.00000 0.00002 0.00002 -3.13937 D6 0.00506 0.00000 0.00001 -0.00001 0.00000 0.00506 D7 0.00344 0.00000 0.00000 0.00005 0.00006 0.00350 D8 -3.13530 -0.00000 0.00001 0.00002 0.00003 -3.13526 D9 -3.14118 -0.00000 -0.00000 -0.00002 -0.00002 -3.14120 D10 0.00213 -0.00000 -0.00001 -0.00002 -0.00002 0.00210 D11 -0.00085 -0.00000 -0.00000 -0.00005 -0.00005 -0.00090 D12 -3.14072 -0.00000 -0.00001 -0.00005 -0.00006 -3.14078 D13 -0.00239 0.00000 0.00000 -0.00002 -0.00002 -0.00241 D14 -3.11421 0.00000 -0.00001 0.00004 0.00002 -3.11419 D15 3.13634 0.00000 -0.00001 0.00001 0.00000 3.13634 D16 0.02451 0.00000 -0.00002 0.00007 0.00005 0.02456 D17 -0.00136 -0.00000 -0.00000 -0.00002 -0.00002 -0.00138 D18 -3.12258 0.00000 -0.00000 0.00005 0.00004 -3.12254 D19 3.11555 -0.00000 0.00001 -0.00007 -0.00006 3.11549 D20 -0.00567 0.00000 0.00001 -0.00000 0.00001 -0.00567 D21 -3.03876 0.00000 0.00001 -0.00004 -0.00003 -3.03879 D22 0.12970 0.00000 -0.00000 0.00001 0.00001 0.12971 D23 0.00394 0.00000 0.00000 0.00002 0.00003 0.00396 D24 -3.13742 0.00000 0.00000 0.00005 0.00006 -3.13736 D25 3.12122 -0.00000 0.00000 -0.00005 -0.00005 3.12117 D26 -0.02013 -0.00000 0.00000 -0.00002 -0.00002 -0.02015 D27 -0.12050 -0.00000 -0.00001 -0.00001 -0.00002 -0.12051 D28 3.04295 0.00000 -0.00001 0.00006 0.00005 3.04301 D29 -0.00281 0.00000 -0.00000 0.00001 0.00001 -0.00280 D30 3.13702 0.00000 0.00000 0.00001 0.00001 3.13704 D31 3.13854 -0.00000 -0.00000 -0.00002 -0.00002 3.13852 D32 -0.00481 -0.00000 0.00000 -0.00002 -0.00002 -0.00482 D33 0.19848 0.00000 0.00001 0.00001 0.00002 0.19850 D34 -1.87512 -0.00000 0.00000 -0.00000 0.00000 -1.87512 D35 2.27170 -0.00000 0.00001 -0.00003 -0.00002 2.27168 D36 -0.20131 -0.00000 -0.00000 -0.00002 -0.00002 -0.20133 D37 1.86649 -0.00000 0.00000 -0.00001 -0.00001 1.86648 D38 -2.27156 0.00000 -0.00000 0.00001 0.00001 -2.27155 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-4.419452D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2112 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4743 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1106 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4097 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3977 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3713 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0833 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3894 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3736 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3808 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3649 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3943 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4374 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4316 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0894 -DE/DX = 0.0 ! ! A1 A(1,2,3) 125.2326 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.2675 -DE/DX = 0.0 ! ! A3 A(3,2,17) 114.4999 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.7484 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.3633 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.8883 -DE/DX = 0.0 ! ! A7 A(3,4,5) 117.0237 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.2674 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.7088 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.7466 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.6256 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6098 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.2129 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8135 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9616 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.7733 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.2395 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.9872 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3547 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.1702 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.475 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.9341 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4637 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1191 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2783 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.635 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5429 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.7037 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.7956 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,8) -0.0705 -DE/DX = 0.0 ! ! D3 D(17,2,3,4) -0.0303 -DE/DX = 0.0 ! ! D4 D(17,2,3,8) 179.8992 -DE/DX = 0.0 ! ! D5 D(2,3,4,5) -179.8738 -DE/DX = 0.0 ! ! D6 D(2,3,4,16) 0.2897 -DE/DX = 0.0 ! ! D7 D(8,3,4,5) 0.1971 -DE/DX = 0.0 ! ! D8 D(8,3,4,16) -179.6394 -DE/DX = 0.0 ! ! D9 D(2,3,8,7) -179.9765 -DE/DX = 0.0 ! ! D10 D(2,3,8,9) 0.1218 -DE/DX = 0.0 ! ! D11 D(4,3,8,7) -0.0486 -DE/DX = 0.0 ! ! D12 D(4,3,8,9) -179.9502 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) -0.1367 -DE/DX = 0.0 ! ! D14 D(3,4,5,13) -178.4313 -DE/DX = 0.0 ! ! D15 D(16,4,5,6) 179.6991 -DE/DX = 0.0 ! ! D16 D(16,4,5,13) 1.4044 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -0.0777 -DE/DX = 0.0 ! ! D18 D(4,5,6,11) -178.9108 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.508 -DE/DX = 0.0 ! ! D20 D(13,5,6,11) -0.325 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -174.1082 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.4313 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.2255 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.7609 -DE/DX = 0.0 ! ! D25 D(11,6,7,8) 178.833 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.1534 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -6.9039 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.3484 -DE/DX = 0.0 ! ! D29 D(6,7,8,3) -0.1612 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 179.7382 -DE/DX = 0.0 ! ! D31 D(10,7,8,3) 179.8251 -DE/DX = 0.0 ! ! D32 D(10,7,8,9) -0.2755 -DE/DX = 0.0 ! ! D33 D(6,11,12,13) 11.3721 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -107.4367 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 130.1586 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -11.5345 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 106.9421 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.1506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01645083 RMS(Int)= 0.01111989 Iteration 2 RMS(Cart)= 0.00053318 RMS(Int)= 0.01110474 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.01110474 Iteration 1 RMS(Cart)= 0.00699388 RMS(Int)= 0.00472185 Iteration 2 RMS(Cart)= 0.00297795 RMS(Int)= 0.00526723 Iteration 3 RMS(Cart)= 0.00126780 RMS(Int)= 0.00577653 Iteration 4 RMS(Cart)= 0.00053978 RMS(Int)= 0.00603006 Iteration 5 RMS(Cart)= 0.00022983 RMS(Int)= 0.00614367 Iteration 6 RMS(Cart)= 0.00009786 RMS(Int)= 0.00619300 Iteration 7 RMS(Cart)= 0.00004167 RMS(Int)= 0.00621417 Iteration 8 RMS(Cart)= 0.00001774 RMS(Int)= 0.00622322 Iteration 9 RMS(Cart)= 0.00000756 RMS(Int)= 0.00622707 Iteration 10 RMS(Cart)= 0.00000322 RMS(Int)= 0.00622872 Iteration 11 RMS(Cart)= 0.00000137 RMS(Int)= 0.00622942 Iteration 12 RMS(Cart)= 0.00000058 RMS(Int)= 0.00622972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.141035 0.014268 1.591147 2 6 0 0.005920 0.037943 1.200641 3 6 0 1.197241 -0.037678 2.065859 4 6 0 2.465584 0.193409 1.495229 5 6 0 3.547293 0.137992 2.336256 6 6 0 3.405145 -0.120961 3.693789 7 6 0 2.171874 -0.332512 4.277398 8 6 0 1.061678 -0.283222 3.435236 9 1 0 0.066114 -0.439826 3.829947 10 1 0 2.078559 -0.523661 5.338127 11 8 0 4.627642 -0.095042 4.300288 12 6 0 5.591044 0.031419 3.241164 13 8 0 4.873132 0.345388 2.042959 14 1 0 6.115448 -0.921275 3.117139 15 1 0 6.279256 0.842475 3.476529 16 1 0 2.576383 0.405010 0.438572 17 1 0 0.227082 0.259252 0.135006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211842 0.000000 3 C 2.386542 1.474302 0.000000 4 C 3.612338 2.482115 1.409863 0.000000 5 C 4.748780 3.720343 2.372071 1.371311 0.000000 6 C 5.010702 4.218503 2.744437 2.411487 1.389301 7 C 4.279201 3.780876 2.434695 2.846634 2.425115 8 C 2.888097 2.492225 1.397806 2.441670 2.750174 9 H 2.583724 2.673038 2.133817 3.407250 3.831918 10 H 4.969407 4.661547 3.423542 3.928339 3.406786 11 O 6.374090 5.566490 4.094340 3.553317 2.253638 12 C 6.931358 5.946207 4.548804 3.583717 2.237663 13 O 6.040196 4.949118 3.695868 2.473741 1.373639 14 H 7.473983 6.474518 5.106338 4.146639 2.885696 15 H 7.700733 6.721732 5.347105 4.346370 3.043048 16 H 3.911560 2.706061 2.178547 1.083316 2.148294 17 H 2.012984 1.110616 2.181185 2.620197 3.985475 6 7 8 9 10 6 C 0.000000 7 C 1.380692 0.000000 8 C 2.363264 1.394346 0.000000 9 H 3.356984 2.155448 1.082345 0.000000 10 H 2.150778 1.081846 2.170911 2.516262 0.000000 11 O 1.364922 2.467329 3.674211 4.598656 2.785435 12 C 2.237464 3.591233 4.544427 5.576163 4.128307 13 O 2.257810 3.570583 4.106186 5.188189 4.407155 14 H 2.884227 4.152664 5.103810 6.110182 4.624646 15 H 3.039066 4.346559 5.337791 6.353923 4.793508 16 H 3.399989 3.929904 3.427533 4.303094 5.011576 17 H 4.786395 4.614305 3.447078 3.763935 5.577938 11 12 13 14 15 11 O 0.000000 12 C 1.437317 0.000000 13 O 2.312959 1.431666 0.000000 14 H 2.072696 1.094535 2.074041 0.000000 15 H 2.070107 1.089424 2.068672 1.807431 0.000000 16 H 4.401201 4.133070 2.802261 4.632357 4.809556 17 H 6.069599 6.202597 5.023294 6.705193 6.937920 16 17 16 H 0.000000 17 H 2.373313 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4102161 0.6981019 0.5821987 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7161827123 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.12D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.005533 0.042031 0.005947 Rot= 0.999996 -0.000732 -0.000485 0.002675 Ang= -0.32 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(RB3LYP) = -534.266035051 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000373638 -0.006014708 -0.001068403 2 6 -0.000622287 0.014777268 0.002404186 3 6 0.000279766 -0.001156078 0.000403859 4 6 0.000034931 -0.001993719 -0.000568353 5 6 -0.000028675 0.000331502 0.000069310 6 6 0.000012162 -0.000034259 0.000008774 7 6 -0.000085129 0.000194230 0.000065001 8 6 0.000003571 -0.001222354 -0.000260560 9 1 0.000013276 -0.000041837 0.000030418 10 1 -0.000010423 0.000015698 0.000000556 11 8 0.000048230 -0.000042606 0.000049284 12 6 -0.000056946 0.000189667 0.000015679 13 8 0.000000051 0.000090828 -0.000021852 14 1 -0.000054862 -0.000017243 -0.000020961 15 1 0.000039349 -0.000026726 -0.000007741 16 1 0.000039402 -0.000279840 -0.000064319 17 1 0.000013944 -0.004769824 -0.001034877 ------------------------------------------------------------------- Cartesian Forces: Max 0.014777268 RMS 0.002399217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006041190 RMS 0.001151086 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 22 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00143 0.01357 0.01711 0.01987 0.02124 Eigenvalues --- 0.02185 0.02240 0.02372 0.02827 0.02998 Eigenvalues --- 0.04764 0.09004 0.09495 0.09648 0.12173 Eigenvalues --- 0.13547 0.14469 0.15728 0.16363 0.17759 Eigenvalues --- 0.19008 0.21329 0.21830 0.22854 0.23583 Eigenvalues --- 0.27351 0.31467 0.31673 0.32365 0.33505 Eigenvalues --- 0.34704 0.35473 0.35521 0.35784 0.35823 Eigenvalues --- 0.36965 0.40857 0.41841 0.43066 0.45974 Eigenvalues --- 0.47635 0.49727 0.51577 0.933711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.07407036D-03 EMin= 1.43476182D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02011042 RMS(Int)= 0.00117118 Iteration 2 RMS(Cart)= 0.00108539 RMS(Int)= 0.00033320 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00033320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033320 Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29005 -0.00058 0.00000 -0.00095 -0.00095 2.28910 R2 2.78603 0.00022 0.00000 0.00025 0.00025 2.78628 R3 2.09876 0.00005 0.00000 0.00011 0.00011 2.09887 R4 2.66426 -0.00013 0.00000 -0.00038 -0.00039 2.66387 R5 2.64147 -0.00003 0.00000 -0.00009 -0.00009 2.64138 R6 2.59140 -0.00001 0.00000 0.00005 0.00005 2.59145 R7 2.04717 0.00001 0.00000 -0.00001 -0.00001 2.04716 R8 2.62540 0.00008 0.00000 0.00008 0.00007 2.62547 R9 2.59580 -0.00003 0.00000 0.00004 0.00004 2.59584 R10 2.60913 0.00008 0.00000 0.00016 0.00017 2.60930 R11 2.57933 0.00004 0.00000 0.00008 0.00008 2.57941 R12 2.63493 -0.00002 0.00000 0.00006 0.00006 2.63499 R13 2.04439 -0.00000 0.00000 -0.00001 -0.00001 2.04438 R14 2.04534 0.00000 0.00000 0.00002 0.00002 2.04535 R15 2.71614 0.00002 0.00000 0.00023 0.00023 2.71637 R16 2.70546 -0.00003 0.00000 -0.00011 -0.00011 2.70535 R17 2.06837 -0.00001 0.00000 -0.00003 -0.00003 2.06834 R18 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 A1 2.18300 0.00081 0.00000 0.00503 0.00325 2.18626 A2 2.09619 -0.00017 0.00000 0.00372 0.00195 2.09814 A3 1.99589 0.00060 0.00000 0.00437 0.00260 1.99849 A4 2.07260 -0.00020 0.00000 -0.00093 -0.00093 2.07167 A5 2.10084 0.00003 0.00000 0.00042 0.00042 2.10126 A6 2.10895 0.00020 0.00000 0.00079 0.00076 2.10971 A7 2.04292 -0.00011 0.00000 -0.00035 -0.00037 2.04255 A8 2.11625 0.00007 0.00000 0.00011 0.00012 2.11637 A9 2.12401 0.00004 0.00000 0.00024 0.00025 2.12426 A10 2.12481 0.00002 0.00000 0.00010 0.00009 2.12489 A11 2.24505 -0.00005 0.00000 -0.00010 -0.00010 2.24495 A12 1.91297 0.00003 0.00000 0.00009 0.00010 1.91306 A13 2.13291 0.00001 0.00000 0.00011 0.00010 2.13301 A14 1.91666 -0.00002 0.00000 0.00005 0.00005 1.91671 A15 2.23332 0.00002 0.00000 -0.00009 -0.00008 2.23324 A16 2.03810 -0.00003 0.00000 -0.00008 -0.00008 2.03802 A17 2.11596 0.00003 0.00000 0.00009 0.00009 2.11605 A18 2.12912 0.00001 0.00000 -0.00001 -0.00001 2.12911 A19 2.11846 -0.00007 0.00000 -0.00031 -0.00032 2.11813 A20 2.06223 0.00008 0.00000 0.00043 0.00043 2.06266 A21 2.10249 -0.00000 0.00000 -0.00011 -0.00010 2.10239 A22 1.84895 -0.00004 0.00000 0.00006 0.00005 1.84900 A23 1.87538 0.00008 0.00000 0.00024 0.00024 1.87562 A24 1.90504 -0.00006 0.00000 -0.00050 -0.00050 1.90453 A25 1.90682 0.00004 0.00000 0.00039 0.00039 1.90720 A26 1.91378 -0.00008 0.00000 -0.00020 -0.00020 1.91358 A27 1.91169 0.00002 0.00000 0.00007 0.00007 1.91176 A28 1.94961 0.00001 0.00000 0.00003 0.00003 1.94964 A29 1.84647 -0.00003 0.00000 0.00011 0.00010 1.84657 D1 -2.98452 -0.00604 0.00000 0.00000 -0.00000 -2.98452 D2 0.11465 -0.00537 0.00000 0.00736 0.00735 0.12200 D3 0.02004 0.00433 0.00000 0.11069 0.11072 0.13075 D4 3.11921 0.00500 0.00000 0.11805 0.11807 -3.04591 D5 3.12177 -0.00007 0.00000 -0.00834 -0.00834 3.11343 D6 -0.01989 0.00019 0.00000 -0.00467 -0.00468 -0.02456 D7 0.02280 -0.00074 0.00000 -0.01572 -0.01572 0.00708 D8 -3.11885 -0.00048 0.00000 -0.01206 -0.01206 -3.13091 D9 -3.11896 -0.00001 0.00000 0.00214 0.00214 -3.11682 D10 0.02707 -0.00026 0.00000 -0.00155 -0.00155 0.02552 D11 -0.02068 0.00066 0.00000 0.00961 0.00961 -0.01107 D12 3.12535 0.00041 0.00000 0.00592 0.00592 3.13127 D13 -0.01073 0.00040 0.00000 0.01157 0.01157 0.00084 D14 -3.12018 0.00036 0.00000 0.00746 0.00746 -3.11272 D15 3.13093 0.00013 0.00000 0.00789 0.00788 3.13881 D16 0.02148 0.00009 0.00000 0.00378 0.00378 0.02526 D17 -0.00419 0.00005 0.00000 -0.00101 -0.00101 -0.00521 D18 -3.12162 -0.00003 0.00000 -0.00393 -0.00393 -3.12555 D19 3.11075 0.00009 0.00000 0.00239 0.00239 3.11313 D20 -0.00668 0.00000 0.00000 -0.00053 -0.00053 -0.00721 D21 -3.03959 -0.00000 0.00000 0.00272 0.00271 -3.03687 D22 0.13102 -0.00004 0.00000 -0.00099 -0.00099 0.13003 D23 0.00700 -0.00016 0.00000 -0.00558 -0.00558 0.00142 D24 -3.13134 -0.00013 0.00000 -0.00549 -0.00549 -3.13683 D25 3.11975 -0.00006 0.00000 -0.00210 -0.00210 3.11765 D26 -0.01859 -0.00003 0.00000 -0.00201 -0.00201 -0.02060 D27 -0.12027 0.00004 0.00000 0.00182 0.00182 -0.11844 D28 3.04726 -0.00005 0.00000 -0.00131 -0.00131 3.04595 D29 0.00536 -0.00020 0.00000 0.00122 0.00122 0.00658 D30 -3.14078 0.00005 0.00000 0.00500 0.00500 -3.13578 D31 -3.13951 -0.00022 0.00000 0.00112 0.00113 -3.13838 D32 -0.00246 0.00003 0.00000 0.00491 0.00491 0.00245 D33 0.19904 -0.00005 0.00000 -0.00240 -0.00240 0.19664 D34 -1.87509 0.00003 0.00000 -0.00201 -0.00201 -1.87710 D35 2.27164 0.00004 0.00000 -0.00197 -0.00197 2.26968 D36 -0.20246 0.00006 0.00000 0.00208 0.00208 -0.20038 D37 1.86604 -0.00002 0.00000 0.00150 0.00150 1.86754 D38 -2.27193 -0.00004 0.00000 0.00144 0.00144 -2.27049 Item Value Threshold Converged? Maximum Force 0.005132 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.151028 0.001800 NO RMS Displacement 0.020108 0.001200 NO Predicted change in Energy=-5.526708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.142588 0.049360 1.592818 2 6 0 0.004920 0.065704 1.205128 3 6 0 1.196594 -0.022668 2.068877 4 6 0 2.465341 0.201442 1.496868 5 6 0 3.547009 0.144356 2.337879 6 6 0 3.405401 -0.123004 3.693878 7 6 0 2.172555 -0.340603 4.276369 8 6 0 1.061606 -0.281757 3.435765 9 1 0 0.065983 -0.437829 3.830563 10 1 0 2.080108 -0.543252 5.335030 11 8 0 4.628260 -0.101871 4.299925 12 6 0 5.591232 0.032982 3.241280 13 8 0 4.872762 0.353227 2.045143 14 1 0 6.116704 -0.918306 3.111256 15 1 0 6.278545 0.843400 3.481422 16 1 0 2.576204 0.412466 0.440106 17 1 0 0.227721 0.179331 0.122978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211341 0.000000 3 C 2.388220 1.474435 0.000000 4 C 3.612407 2.481372 1.409659 0.000000 5 C 4.749365 3.719638 2.371647 1.371337 0.000000 6 C 5.012820 4.218146 2.743997 2.411603 1.389341 7 C 4.282954 3.781038 2.434461 2.846956 2.425294 8 C 2.892155 2.492599 1.397759 2.441981 2.750301 9 H 2.589498 2.673983 2.134052 3.407597 3.832048 10 H 4.974043 4.661901 3.423355 3.928671 3.406981 11 O 6.376048 5.566069 4.093920 3.553498 2.253743 12 C 6.932678 5.945912 4.548677 3.583650 2.237719 13 O 6.039981 4.948149 3.695412 2.473726 1.373660 14 H 7.479261 6.477307 5.108444 4.146388 2.886294 15 H 7.698737 6.718980 5.345239 4.346388 3.042638 16 H 3.910243 2.704996 2.178430 1.083313 2.148461 17 H 2.013720 1.110676 2.183127 2.625835 3.990575 6 7 8 9 10 6 C 0.000000 7 C 1.380780 0.000000 8 C 2.363303 1.394377 0.000000 9 H 3.357009 2.155422 1.082353 0.000000 10 H 2.150904 1.081839 2.170929 2.516194 0.000000 11 O 1.364963 2.467394 3.674256 4.598646 2.785559 12 C 2.237640 3.591424 4.544711 5.576495 4.128417 13 O 2.257935 3.570838 4.106330 5.188316 4.407487 14 H 2.884981 4.153015 5.105342 6.112241 4.623845 15 H 3.038755 4.346603 5.337089 6.352903 4.794324 16 H 3.400195 3.930261 3.427816 4.303418 5.011964 17 H 4.789612 4.615558 3.447104 3.762079 5.578436 11 12 13 14 15 11 O 0.000000 12 C 1.437439 0.000000 13 O 2.313209 1.431607 0.000000 14 H 2.072429 1.094521 2.073833 0.000000 15 H 2.070489 1.089424 2.068670 1.807435 0.000000 16 H 4.401554 4.132914 2.802469 4.630457 4.810680 17 H 6.073772 6.205842 5.030047 6.694381 6.952166 16 17 16 H 0.000000 17 H 2.381238 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4085103 0.6979402 0.5821014 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6778548292 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.002476 0.050283 0.004120 Rot= 0.999996 -0.002596 -0.000215 0.001196 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.266588465 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000311964 -0.001973684 -0.000069721 2 6 -0.000220531 0.002404053 -0.000038589 3 6 -0.000215220 0.001324075 0.000565506 4 6 0.000149530 -0.001472884 -0.000375640 5 6 0.000045846 -0.000033355 -0.000002221 6 6 -0.000048799 -0.000005332 0.000038856 7 6 0.000038709 0.000033045 -0.000010612 8 6 -0.000101165 -0.000106373 -0.000133595 9 1 0.000008160 -0.000001490 0.000016072 10 1 0.000000410 -0.000005573 -0.000001161 11 8 0.000059056 -0.000009099 -0.000016075 12 6 -0.000052245 0.000039316 0.000025225 13 8 -0.000038860 -0.000005180 -0.000006120 14 1 -0.000007731 -0.000000798 -0.000012219 15 1 0.000014451 -0.000005213 0.000009846 16 1 0.000021613 -0.000014846 0.000000280 17 1 0.000034811 -0.000166663 0.000010169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404053 RMS 0.000530807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002121398 RMS 0.000309127 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 22 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.53D-04 DEPred=-5.53D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.5968D+00 4.9605D-01 Trust test= 1.00D+00 RLast= 1.65D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.01350 0.01711 0.01988 0.02122 Eigenvalues --- 0.02185 0.02240 0.02372 0.02828 0.02997 Eigenvalues --- 0.04732 0.09003 0.09494 0.09649 0.12175 Eigenvalues --- 0.13546 0.14466 0.15729 0.16364 0.17776 Eigenvalues --- 0.19024 0.21345 0.21836 0.22858 0.23584 Eigenvalues --- 0.27351 0.31468 0.31677 0.32365 0.33508 Eigenvalues --- 0.34704 0.35476 0.35522 0.35784 0.35823 Eigenvalues --- 0.36971 0.40856 0.41842 0.43071 0.45975 Eigenvalues --- 0.47635 0.49727 0.51577 0.933531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44224822D-06 EMin= 1.43556776D-03 Quartic linear search produced a step of 0.03565. Iteration 1 RMS(Cart)= 0.00135134 RMS(Int)= 0.00001261 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001223 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28910 -0.00029 -0.00003 -0.00034 -0.00037 2.28873 R2 2.78628 -0.00003 0.00001 0.00018 0.00019 2.78647 R3 2.09887 -0.00002 0.00000 -0.00008 -0.00008 2.09879 R4 2.66387 0.00004 -0.00001 0.00014 0.00012 2.66399 R5 2.64138 -0.00009 -0.00000 -0.00025 -0.00026 2.64113 R6 2.59145 -0.00000 0.00000 0.00000 0.00001 2.59146 R7 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 R8 2.62547 0.00002 0.00000 0.00009 0.00009 2.62557 R9 2.59584 -0.00005 0.00000 -0.00017 -0.00016 2.59568 R10 2.60930 -0.00002 0.00001 -0.00013 -0.00012 2.60918 R11 2.57941 0.00002 0.00000 0.00015 0.00016 2.57956 R12 2.63499 0.00002 0.00000 0.00015 0.00016 2.63515 R13 2.04438 -0.00000 -0.00000 -0.00000 -0.00000 2.04438 R14 2.04535 -0.00000 0.00000 -0.00003 -0.00003 2.04532 R15 2.71637 -0.00003 0.00001 -0.00017 -0.00016 2.71620 R16 2.70535 -0.00001 -0.00000 -0.00002 -0.00002 2.70532 R17 2.06834 -0.00000 -0.00000 -0.00000 -0.00000 2.06834 R18 2.05871 0.00001 0.00000 0.00004 0.00004 2.05875 A1 2.18626 -0.00026 0.00012 -0.00135 -0.00130 2.18496 A2 2.09814 0.00019 0.00007 0.00092 0.00092 2.09906 A3 1.99849 0.00011 0.00009 0.00043 0.00046 1.99895 A4 2.07167 0.00008 -0.00003 0.00061 0.00058 2.07225 A5 2.10126 -0.00013 0.00001 -0.00074 -0.00072 2.10054 A6 2.10971 0.00006 0.00003 0.00020 0.00023 2.10994 A7 2.04255 -0.00005 -0.00001 -0.00015 -0.00016 2.04239 A8 2.11637 0.00005 0.00000 0.00023 0.00024 2.11661 A9 2.12426 0.00000 0.00001 -0.00008 -0.00008 2.12418 A10 2.12489 0.00001 0.00000 0.00001 0.00001 2.12491 A11 2.24495 -0.00002 -0.00000 -0.00008 -0.00008 2.24487 A12 1.91306 0.00001 0.00000 0.00006 0.00007 1.91313 A13 2.13301 0.00000 0.00000 0.00002 0.00002 2.13304 A14 1.91671 -0.00002 0.00000 -0.00010 -0.00010 1.91661 A15 2.23324 0.00002 -0.00000 0.00008 0.00008 2.23331 A16 2.03802 0.00001 -0.00000 0.00004 0.00003 2.03805 A17 2.11605 -0.00000 0.00000 -0.00002 -0.00002 2.11603 A18 2.12911 -0.00001 -0.00000 -0.00001 -0.00001 2.12910 A19 2.11813 -0.00003 -0.00001 -0.00011 -0.00012 2.11801 A20 2.06266 0.00003 0.00002 0.00015 0.00016 2.06282 A21 2.10239 -0.00000 -0.00000 -0.00003 -0.00004 2.10236 A22 1.84900 -0.00001 0.00000 0.00004 0.00004 1.84905 A23 1.87562 0.00002 0.00001 0.00010 0.00011 1.87573 A24 1.90453 -0.00001 -0.00002 0.00002 0.00000 1.90454 A25 1.90720 0.00000 0.00001 0.00002 0.00004 1.90724 A26 1.91358 -0.00003 -0.00001 -0.00015 -0.00016 1.91342 A27 1.91176 0.00002 0.00000 0.00011 0.00011 1.91187 A28 1.94964 -0.00000 0.00000 -0.00009 -0.00009 1.94955 A29 1.84657 -0.00000 0.00000 0.00003 0.00004 1.84661 D1 -2.98452 -0.00212 -0.00000 0.00000 0.00000 -2.98451 D2 0.12200 -0.00155 0.00026 0.00265 0.00291 0.12491 D3 0.13075 -0.00013 0.00395 -0.00003 0.00392 0.13467 D4 -3.04591 0.00044 0.00421 0.00262 0.00683 -3.03908 D5 3.11343 0.00029 -0.00030 0.00172 0.00143 3.11485 D6 -0.02456 0.00033 -0.00017 0.00169 0.00152 -0.02304 D7 0.00708 -0.00028 -0.00056 -0.00092 -0.00148 0.00560 D8 -3.13091 -0.00023 -0.00043 -0.00095 -0.00138 -3.13229 D9 -3.11682 -0.00029 0.00008 -0.00166 -0.00158 -3.11840 D10 0.02552 -0.00034 -0.00006 -0.00183 -0.00189 0.02363 D11 -0.01107 0.00029 0.00034 0.00105 0.00140 -0.00968 D12 3.13127 0.00024 0.00021 0.00088 0.00109 3.13236 D13 0.00084 0.00012 0.00041 0.00030 0.00072 0.00156 D14 -3.11272 0.00010 0.00027 0.00055 0.00082 -3.11190 D15 3.13881 0.00007 0.00028 0.00034 0.00062 3.13943 D16 0.02526 0.00005 0.00013 0.00059 0.00073 0.02598 D17 -0.00521 0.00004 -0.00004 0.00021 0.00018 -0.00503 D18 -3.12555 -0.00001 -0.00014 0.00008 -0.00006 -3.12560 D19 3.11313 0.00006 0.00009 0.00000 0.00009 3.11322 D20 -0.00721 0.00000 -0.00002 -0.00012 -0.00014 -0.00735 D21 -3.03687 -0.00000 0.00010 -0.00052 -0.00042 -3.03729 D22 0.13003 -0.00002 -0.00004 -0.00029 -0.00033 0.12970 D23 0.00142 -0.00005 -0.00020 -0.00011 -0.00031 0.00111 D24 -3.13683 -0.00009 -0.00020 -0.00049 -0.00068 -3.13752 D25 3.11765 0.00002 -0.00007 0.00004 -0.00004 3.11762 D26 -0.02060 -0.00002 -0.00007 -0.00034 -0.00041 -0.02101 D27 -0.11844 0.00001 0.00006 0.00048 0.00054 -0.11790 D28 3.04595 -0.00005 -0.00005 0.00034 0.00029 3.04625 D29 0.00658 -0.00012 0.00004 -0.00052 -0.00047 0.00611 D30 -3.13578 -0.00007 0.00018 -0.00034 -0.00016 -3.13594 D31 -3.13838 -0.00007 0.00004 -0.00013 -0.00009 -3.13848 D32 0.00245 -0.00003 0.00017 0.00004 0.00022 0.00267 D33 0.19664 -0.00002 -0.00009 -0.00064 -0.00073 0.19591 D34 -1.87710 0.00001 -0.00007 -0.00053 -0.00060 -1.87770 D35 2.26968 0.00002 -0.00007 -0.00044 -0.00051 2.26916 D36 -0.20038 0.00002 0.00007 0.00056 0.00064 -0.19974 D37 1.86754 0.00001 0.00005 0.00056 0.00061 1.86815 D38 -2.27049 -0.00000 0.00005 0.00042 0.00047 -2.27002 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009193 0.001800 NO RMS Displacement 0.001352 0.001200 NO Predicted change in Energy=-1.359604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.142016 0.050573 1.594884 2 6 0 0.004655 0.066423 1.205319 3 6 0 1.196733 -0.020677 2.068813 4 6 0 2.465680 0.202416 1.496691 5 6 0 3.547203 0.144659 2.337848 6 6 0 3.405314 -0.123194 3.693772 7 6 0 2.172407 -0.340829 4.275968 8 6 0 1.061468 -0.281148 3.435272 9 1 0 0.065818 -0.437361 3.829904 10 1 0 2.079847 -0.544475 5.334426 11 8 0 4.628232 -0.102721 4.299909 12 6 0 5.591239 0.032938 3.241515 13 8 0 4.872943 0.353341 2.045331 14 1 0 6.117038 -0.918115 3.111109 15 1 0 6.278341 0.843420 3.482138 16 1 0 2.576907 0.413263 0.439933 17 1 0 0.226549 0.174466 0.122453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211142 0.000000 3 C 2.387348 1.474538 0.000000 4 C 3.612225 2.481943 1.409724 0.000000 5 C 4.748644 3.719999 2.371586 1.371339 0.000000 6 C 5.011360 4.218156 2.743871 2.411659 1.389390 7 C 4.280981 3.780726 2.434331 2.847016 2.425297 8 C 2.890053 2.492058 1.397624 2.442078 2.750369 9 H 2.586940 2.673198 2.134019 3.407718 3.832104 10 H 4.971786 4.661453 3.423227 3.928731 3.406981 11 O 6.374670 5.566199 4.093862 3.553557 2.253776 12 C 6.931696 5.946187 4.548602 3.583608 2.237672 13 O 6.039395 4.948553 3.695261 2.473600 1.373573 14 H 7.478714 6.477853 5.108931 4.146607 2.886429 15 H 7.697534 6.719135 5.344801 4.346179 3.042497 16 H 3.910990 2.706029 2.178631 1.083312 2.148419 17 H 2.014044 1.110634 2.183496 2.627359 3.991942 6 7 8 9 10 6 C 0.000000 7 C 1.380716 0.000000 8 C 2.363343 1.394459 0.000000 9 H 3.357003 2.155461 1.082338 0.000000 10 H 2.150835 1.081838 2.170996 2.516222 0.000000 11 O 1.365046 2.467457 3.674404 4.598752 2.785613 12 C 2.237673 3.591407 4.544779 5.576528 4.128384 13 O 2.257959 3.570785 4.106319 5.188291 4.407449 14 H 2.885280 4.153344 5.105840 6.112697 4.624031 15 H 3.038654 4.346413 5.336911 6.352700 4.794224 16 H 3.400222 3.930322 3.427946 4.303607 5.012025 17 H 4.790351 4.615579 3.446656 3.761032 5.578194 11 12 13 14 15 11 O 0.000000 12 C 1.437353 0.000000 13 O 2.313223 1.431595 0.000000 14 H 2.072355 1.094519 2.073706 0.000000 15 H 2.070457 1.089445 2.068753 1.807398 0.000000 16 H 4.401544 4.132759 2.802262 4.630365 4.810475 17 H 6.074766 6.207130 5.031742 6.695047 6.954076 16 17 16 H 0.000000 17 H 2.383694 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4089245 0.6980390 0.5821823 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6983529006 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000324 0.002615 0.000708 Rot= 1.000000 -0.000134 -0.000044 0.000069 Ang= -0.02 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(RB3LYP) = -534.266589802 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000042315 -0.001826715 -0.000156624 2 6 0.000104408 0.002026448 0.000086213 3 6 -0.000168663 0.001232327 0.000377549 4 6 0.000105821 -0.001436151 -0.000314362 5 6 -0.000006381 -0.000010267 0.000014631 6 6 0.000006871 0.000006679 0.000005560 7 6 0.000004205 0.000003267 -0.000006520 8 6 0.000001191 0.000000448 -0.000008506 9 1 0.000003214 0.000001620 0.000005179 10 1 -0.000001778 -0.000002918 0.000001474 11 8 -0.000004300 -0.000000847 -0.000010696 12 6 0.000002486 0.000001656 0.000015841 13 8 -0.000005911 0.000001498 -0.000011786 14 1 -0.000000192 -0.000000192 -0.000004160 15 1 0.000003047 -0.000001358 0.000000657 16 1 0.000003451 0.000001261 0.000001987 17 1 -0.000005153 0.000003245 0.000003564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026448 RMS 0.000471783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974344 RMS 0.000282380 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 22 out of 41 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 1 2 3 DE= -1.34D-06 DEPred=-1.36D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 9.92D-03 DXNew= 1.5968D+00 2.9760D-02 Trust test= 9.84D-01 RLast= 9.92D-03 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.01334 0.01711 0.01988 0.02125 Eigenvalues --- 0.02186 0.02240 0.02371 0.02826 0.02996 Eigenvalues --- 0.04773 0.09002 0.09485 0.09649 0.12170 Eigenvalues --- 0.13552 0.14421 0.15723 0.16364 0.17765 Eigenvalues --- 0.19120 0.21568 0.21858 0.22876 0.23613 Eigenvalues --- 0.27343 0.31463 0.31676 0.32369 0.33529 Eigenvalues --- 0.34705 0.35504 0.35565 0.35786 0.35823 Eigenvalues --- 0.37011 0.40856 0.41848 0.43072 0.45946 Eigenvalues --- 0.47648 0.49728 0.51580 0.936051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.17518827D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99195 0.00805 Iteration 1 RMS(Cart)= 0.00005639 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28873 0.00001 0.00000 0.00001 0.00002 2.28874 R2 2.78647 0.00001 -0.00000 0.00000 0.00000 2.78648 R3 2.09879 -0.00000 0.00000 -0.00001 -0.00001 2.09879 R4 2.66399 -0.00001 -0.00000 -0.00001 -0.00001 2.66398 R5 2.64113 -0.00001 0.00000 -0.00001 -0.00001 2.64112 R6 2.59146 0.00000 -0.00000 0.00001 0.00001 2.59146 R7 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R8 2.62557 -0.00000 -0.00000 -0.00001 -0.00001 2.62555 R9 2.59568 0.00000 0.00000 0.00000 0.00001 2.59568 R10 2.60918 -0.00000 0.00000 -0.00001 -0.00001 2.60916 R11 2.57956 -0.00001 -0.00000 -0.00002 -0.00002 2.57954 R12 2.63515 -0.00000 -0.00000 -0.00000 -0.00000 2.63514 R13 2.04438 0.00000 0.00000 0.00001 0.00001 2.04438 R14 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R15 2.71620 -0.00000 0.00000 -0.00002 -0.00002 2.71618 R16 2.70532 0.00001 0.00000 0.00003 0.00003 2.70536 R17 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 R18 2.05875 0.00000 -0.00000 0.00000 0.00000 2.05875 A1 2.18496 0.00003 0.00001 0.00006 0.00007 2.18503 A2 2.09906 -0.00000 -0.00001 -0.00006 -0.00006 2.09900 A3 1.99895 0.00001 -0.00000 -0.00001 -0.00001 1.99894 A4 2.07225 -0.00000 -0.00000 -0.00001 -0.00001 2.07224 A5 2.10054 0.00000 0.00001 0.00001 0.00002 2.10055 A6 2.10994 0.00001 -0.00000 -0.00000 -0.00000 2.10994 A7 2.04239 -0.00001 0.00000 -0.00002 -0.00002 2.04237 A8 2.11661 0.00001 -0.00000 0.00003 0.00003 2.11664 A9 2.12418 0.00000 0.00000 -0.00001 -0.00001 2.12417 A10 2.12491 0.00001 -0.00000 0.00003 0.00003 2.12494 A11 2.24487 -0.00001 0.00000 -0.00003 -0.00003 2.24484 A12 1.91313 0.00000 -0.00000 -0.00000 -0.00000 1.91313 A13 2.13304 -0.00000 -0.00000 -0.00002 -0.00002 2.13302 A14 1.91661 0.00000 0.00000 0.00000 0.00000 1.91662 A15 2.23331 0.00000 -0.00000 0.00002 0.00002 2.23333 A16 2.03805 0.00000 -0.00000 0.00000 0.00000 2.03805 A17 2.11603 0.00000 0.00000 0.00002 0.00002 2.11605 A18 2.12910 -0.00000 0.00000 -0.00002 -0.00002 2.12908 A19 2.11801 -0.00000 0.00000 0.00001 0.00001 2.11802 A20 2.06282 0.00001 -0.00000 0.00003 0.00003 2.06285 A21 2.10236 -0.00000 0.00000 -0.00004 -0.00004 2.10231 A22 1.84905 0.00000 -0.00000 0.00001 0.00001 1.84905 A23 1.87573 -0.00000 -0.00000 -0.00001 -0.00001 1.87571 A24 1.90454 -0.00000 -0.00000 0.00002 0.00002 1.90455 A25 1.90724 0.00001 -0.00000 0.00002 0.00002 1.90726 A26 1.91342 -0.00001 0.00000 -0.00005 -0.00005 1.91337 A27 1.91187 0.00001 -0.00000 0.00003 0.00003 1.91189 A28 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A29 1.84661 -0.00000 -0.00000 -0.00002 -0.00002 1.84659 D1 -2.98451 -0.00197 -0.00000 0.00000 0.00000 -2.98451 D2 0.12491 -0.00146 -0.00002 0.00006 0.00004 0.12495 D3 0.13467 -0.00026 -0.00003 -0.00005 -0.00008 0.13459 D4 -3.03908 0.00026 -0.00005 0.00001 -0.00004 -3.03913 D5 3.11485 0.00028 -0.00001 0.00004 0.00003 3.11488 D6 -0.02304 0.00032 -0.00001 0.00008 0.00007 -0.02298 D7 0.00560 -0.00024 0.00001 -0.00003 -0.00002 0.00559 D8 -3.13229 -0.00021 0.00001 0.00002 0.00003 -3.13227 D9 -3.11840 -0.00028 0.00001 -0.00004 -0.00003 -3.11843 D10 0.02363 -0.00031 0.00002 -0.00006 -0.00004 0.02359 D11 -0.00968 0.00025 -0.00001 0.00002 0.00001 -0.00966 D12 3.13236 0.00021 -0.00001 0.00001 0.00000 3.13236 D13 0.00156 0.00010 -0.00001 0.00000 -0.00001 0.00155 D14 -3.11190 0.00008 -0.00001 0.00004 0.00004 -3.11186 D15 3.13943 0.00007 -0.00001 -0.00004 -0.00005 3.13939 D16 0.02598 0.00004 -0.00001 -0.00000 -0.00001 0.02598 D17 -0.00503 0.00004 -0.00000 0.00003 0.00003 -0.00500 D18 -3.12560 -0.00001 0.00000 -0.00003 -0.00003 -3.12563 D19 3.11322 0.00006 -0.00000 -0.00000 -0.00000 3.11322 D20 -0.00735 0.00001 0.00000 -0.00006 -0.00006 -0.00741 D21 -3.03729 0.00001 0.00000 0.00006 0.00007 -3.03723 D22 0.12970 -0.00002 0.00000 0.00010 0.00010 0.12980 D23 0.00111 -0.00004 0.00000 -0.00003 -0.00003 0.00108 D24 -3.13752 -0.00008 0.00001 -0.00008 -0.00008 -3.13759 D25 3.11762 0.00002 0.00000 0.00003 0.00003 3.11765 D26 -0.02101 -0.00002 0.00000 -0.00001 -0.00001 -0.02102 D27 -0.11790 -0.00000 -0.00000 -0.00001 -0.00001 -0.11792 D28 3.04625 -0.00005 -0.00000 -0.00007 -0.00007 3.04617 D29 0.00611 -0.00010 0.00000 0.00001 0.00001 0.00612 D30 -3.13594 -0.00007 0.00000 0.00002 0.00002 -3.13591 D31 -3.13848 -0.00006 0.00000 0.00005 0.00006 -3.13842 D32 0.00267 -0.00003 -0.00000 0.00007 0.00007 0.00273 D33 0.19591 -0.00001 0.00001 0.00007 0.00007 0.19599 D34 -1.87770 0.00000 0.00000 0.00012 0.00013 -1.87757 D35 2.26916 0.00000 0.00000 0.00010 0.00011 2.26927 D36 -0.19974 0.00002 -0.00001 -0.00010 -0.00011 -0.19985 D37 1.86815 0.00001 -0.00000 -0.00012 -0.00012 1.86803 D38 -2.27002 0.00000 -0.00000 -0.00013 -0.00014 -2.27015 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.189385D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2111 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4745 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1106 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4097 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3976 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3713 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0833 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3894 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3736 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3807 -DE/DX = 0.0 ! ! R11 R(6,11) 1.365 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3945 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4374 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4316 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0894 -DE/DX = 0.0 ! ! A1 A(1,2,3) 125.1889 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.2675 -DE/DX = 0.0 ! ! A3 A(3,2,17) 114.5312 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.7312 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.352 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.8907 -DE/DX = 0.0 ! ! A7 A(3,4,5) 117.0202 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.2728 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.7067 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.7482 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.6214 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6143 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.214 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8138 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9594 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.7716 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.2398 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.9884 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3531 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.1908 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.4561 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.9425 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4712 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1218 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2768 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.6306 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5418 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.701 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.8029 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -171.0001 -DE/DX = -0.002 ! ! D2 D(1,2,3,8) 7.157 -DE/DX = -0.0015 ! ! D3 D(17,2,3,4) 7.7163 -DE/DX = -0.0003 ! ! D4 D(17,2,3,8) -174.1266 -DE/DX = 0.0003 ! ! D5 D(2,3,4,5) 178.4678 -DE/DX = 0.0003 ! ! D6 D(2,3,4,16) -1.3203 -DE/DX = 0.0003 ! ! D7 D(8,3,4,5) 0.3209 -DE/DX = -0.0002 ! ! D8 D(8,3,4,16) -179.4672 -DE/DX = -0.0002 ! ! D9 D(2,3,8,7) -178.6712 -DE/DX = -0.0003 ! ! D10 D(2,3,8,9) 1.354 -DE/DX = -0.0003 ! ! D11 D(4,3,8,7) -0.5543 -DE/DX = 0.0002 ! ! D12 D(4,3,8,9) 179.4708 -DE/DX = 0.0002 ! ! D13 D(3,4,5,6) 0.0892 -DE/DX = 0.0001 ! ! D14 D(3,4,5,13) -178.2985 -DE/DX = 0.0001 ! ! D15 D(16,4,5,6) 179.8763 -DE/DX = 0.0001 ! ! D16 D(16,4,5,13) 1.4886 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -0.2884 -DE/DX = 0.0 ! ! D18 D(4,5,6,11) -179.084 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.3744 -DE/DX = 0.0001 ! ! D20 D(13,5,6,11) -0.4212 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -174.0242 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.4313 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.0635 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.7665 -DE/DX = -0.0001 ! ! D25 D(11,6,7,8) 178.6262 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.2037 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -6.7554 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.537 -DE/DX = -0.0001 ! ! D29 D(6,7,8,3) 0.3499 -DE/DX = -0.0001 ! ! D30 D(6,7,8,9) -179.6758 -DE/DX = -0.0001 ! ! D31 D(10,7,8,3) -179.8215 -DE/DX = -0.0001 ! ! D32 D(10,7,8,9) 0.1527 -DE/DX = 0.0 ! ! D33 D(6,11,12,13) 11.225 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -107.5843 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 130.0136 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -11.4444 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 107.0373 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.0625 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01644862 RMS(Int)= 0.01112141 Iteration 2 RMS(Cart)= 0.00053292 RMS(Int)= 0.01110626 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.01110626 Iteration 1 RMS(Cart)= 0.00699362 RMS(Int)= 0.00472474 Iteration 2 RMS(Cart)= 0.00297943 RMS(Int)= 0.00527052 Iteration 3 RMS(Cart)= 0.00126923 RMS(Int)= 0.00578058 Iteration 4 RMS(Cart)= 0.00054076 RMS(Int)= 0.00603468 Iteration 5 RMS(Cart)= 0.00023041 RMS(Int)= 0.00614863 Iteration 6 RMS(Cart)= 0.00009818 RMS(Int)= 0.00619814 Iteration 7 RMS(Cart)= 0.00004183 RMS(Int)= 0.00621941 Iteration 8 RMS(Cart)= 0.00001783 RMS(Int)= 0.00622850 Iteration 9 RMS(Cart)= 0.00000760 RMS(Int)= 0.00623238 Iteration 10 RMS(Cart)= 0.00000324 RMS(Int)= 0.00623404 Iteration 11 RMS(Cart)= 0.00000138 RMS(Int)= 0.00623474 Iteration 12 RMS(Cart)= 0.00000059 RMS(Int)= 0.00623504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.133146 0.169815 1.605312 2 6 0 0.003294 0.044537 1.203857 3 6 0 1.197082 -0.058257 2.063270 4 6 0 2.464491 0.183449 1.494685 5 6 0 3.545753 0.136600 2.336848 6 6 0 3.405015 -0.128606 3.693142 7 6 0 2.173140 -0.351164 4.275053 8 6 0 1.062674 -0.302964 3.432978 9 1 0 0.067441 -0.458711 3.828839 10 1 0 2.080551 -0.547321 5.334928 11 8 0 4.627010 -0.095651 4.300488 12 6 0 5.589876 0.045823 3.242835 13 8 0 4.869768 0.357507 2.045315 14 1 0 6.124500 -0.900643 3.114915 15 1 0 6.269286 0.863052 3.482497 16 1 0 2.574980 0.397253 0.438447 17 1 0 0.226642 0.158259 0.121876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211758 0.000000 3 C 2.385729 1.474546 0.000000 4 C 3.599363 2.482210 1.409978 0.000000 5 C 4.735857 3.720371 2.372566 1.371335 0.000000 6 C 5.004298 4.218794 2.745251 2.411468 1.389127 7 C 4.281409 3.781145 2.435256 2.846251 2.424587 8 C 2.895775 2.492393 1.397873 2.441038 2.749618 9 H 2.603944 2.673556 2.133936 3.406830 3.831329 10 H 4.975155 4.661656 3.423952 3.927964 3.406325 11 O 6.365049 5.566644 4.095235 3.553438 2.253651 12 C 6.920686 5.947044 4.549599 3.583714 2.237743 13 O 6.021944 4.948592 3.696188 2.473630 1.373611 14 H 7.489874 6.481872 5.108329 4.146814 2.886382 15 H 7.668143 6.717502 5.346988 4.346231 3.042676 16 H 3.894034 2.706258 2.178565 1.083310 2.148084 17 H 2.012397 1.110631 2.181202 2.625492 3.990372 6 7 8 9 10 6 C 0.000000 7 C 1.380460 0.000000 8 C 2.363185 1.394470 0.000000 9 H 3.356603 2.155143 1.082336 0.000000 10 H 2.150579 1.081843 2.170989 2.515704 0.000000 11 O 1.365001 2.467268 3.674240 4.598253 2.785412 12 C 2.237593 3.591262 4.544597 5.576311 4.128442 13 O 2.257685 3.570119 4.105580 5.187437 4.406812 14 H 2.885478 4.154647 5.106903 6.114977 4.626749 15 H 3.038389 4.345214 5.335809 6.350582 4.792302 16 H 3.399783 3.929523 3.427038 4.302927 5.011208 17 H 4.789393 4.614894 3.446023 3.761326 5.577700 11 12 13 14 15 11 O 0.000000 12 C 1.437274 0.000000 13 O 2.313026 1.431698 0.000000 14 H 2.072697 1.094524 2.073967 0.000000 15 H 2.070095 1.089449 2.068748 1.807402 0.000000 16 H 4.401039 4.132517 2.801724 4.631102 4.809481 17 H 6.073591 6.206232 5.029705 6.698080 6.950112 16 17 16 H 0.000000 17 H 2.381602 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3951787 0.6990398 0.5833603 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7545807394 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.15D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.001954 0.042180 0.002654 Rot= 0.999996 -0.000711 -0.000235 0.002698 Ang= -0.32 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(RB3LYP) = -534.265226389 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000384658 -0.007893157 -0.000501839 2 6 0.001137081 0.016983352 0.000666368 3 6 0.000147384 -0.000050008 0.001861221 4 6 -0.000159696 -0.003341486 -0.001182921 5 6 -0.000054906 0.000292519 0.000114551 6 6 -0.000011729 -0.000050286 0.000035262 7 6 -0.000114058 0.000174891 0.000122351 8 6 -0.000147554 -0.001181284 -0.000440913 9 1 0.000028541 -0.000067608 0.000109848 10 1 -0.000023836 0.000018539 0.000000438 11 8 0.000122892 -0.000034547 0.000066132 12 6 -0.000086829 0.000184204 0.000053821 13 8 -0.000007460 0.000099232 -0.000082750 14 1 -0.000052755 -0.000019365 -0.000027438 15 1 0.000041385 -0.000023568 -0.000013749 16 1 0.000073432 -0.000268184 -0.000079832 17 1 -0.000507235 -0.004823244 -0.000700550 ------------------------------------------------------------------- Cartesian Forces: Max 0.016983352 RMS 0.002782753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008001176 RMS 0.001380635 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 23 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00144 0.01346 0.01711 0.01988 0.02126 Eigenvalues --- 0.02186 0.02240 0.02371 0.02826 0.02996 Eigenvalues --- 0.04800 0.09002 0.09485 0.09648 0.12167 Eigenvalues --- 0.13551 0.14419 0.15720 0.16366 0.17732 Eigenvalues --- 0.19115 0.21563 0.21834 0.22871 0.23614 Eigenvalues --- 0.27332 0.31460 0.31678 0.32369 0.33529 Eigenvalues --- 0.34705 0.35504 0.35566 0.35786 0.35823 Eigenvalues --- 0.37013 0.40856 0.41843 0.43070 0.45944 Eigenvalues --- 0.47647 0.49727 0.51579 0.936041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08367697D-03 EMin= 1.43619017D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02043464 RMS(Int)= 0.00119406 Iteration 2 RMS(Cart)= 0.00110130 RMS(Int)= 0.00033531 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00033530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033530 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28989 -0.00062 0.00000 -0.00106 -0.00106 2.28883 R2 2.78649 0.00041 0.00000 0.00114 0.00114 2.78763 R3 2.09879 0.00009 0.00000 -0.00002 -0.00002 2.09877 R4 2.66447 -0.00036 0.00000 -0.00090 -0.00090 2.66357 R5 2.64160 -0.00011 0.00000 -0.00074 -0.00074 2.64085 R6 2.59145 0.00001 0.00000 0.00025 0.00025 2.59170 R7 2.04716 0.00003 0.00000 -0.00004 -0.00004 2.04711 R8 2.62507 0.00018 0.00000 0.00013 0.00013 2.62520 R9 2.59575 -0.00004 0.00000 0.00007 0.00007 2.59582 R10 2.60869 0.00015 0.00000 -0.00004 -0.00004 2.60865 R11 2.57948 0.00009 0.00000 0.00010 0.00010 2.57957 R12 2.63517 -0.00002 0.00000 0.00033 0.00034 2.63550 R13 2.04439 -0.00000 0.00000 0.00006 0.00006 2.04445 R14 2.04532 0.00002 0.00000 -0.00004 -0.00004 2.04527 R15 2.71605 0.00001 0.00000 -0.00022 -0.00022 2.71584 R16 2.70552 -0.00001 0.00000 0.00051 0.00051 2.70602 R17 2.06835 -0.00001 0.00000 0.00000 0.00000 2.06835 R18 2.05876 0.00001 0.00000 0.00002 0.00002 2.05878 A1 2.18144 0.00098 0.00000 0.00521 0.00343 2.18486 A2 2.09528 -0.00017 0.00000 0.00392 0.00214 2.09742 A3 1.99558 0.00086 0.00000 0.00612 0.00433 1.99991 A4 2.07231 -0.00050 0.00000 -0.00181 -0.00181 2.07050 A5 2.10070 0.00008 0.00000 0.00043 0.00042 2.10112 A6 2.10781 0.00049 0.00000 0.00195 0.00192 2.10973 A7 2.04344 -0.00028 0.00000 -0.00140 -0.00143 2.04202 A8 2.11612 0.00018 0.00000 0.00126 0.00127 2.11739 A9 2.12362 0.00010 0.00000 0.00014 0.00015 2.12377 A10 2.12497 0.00006 0.00000 0.00067 0.00066 2.12563 A11 2.24487 -0.00011 0.00000 -0.00078 -0.00077 2.24410 A12 1.91302 0.00005 0.00000 0.00018 0.00018 1.91320 A13 2.13265 0.00001 0.00000 -0.00011 -0.00012 2.13254 A14 1.91677 -0.00005 0.00000 -0.00005 -0.00005 1.91672 A15 2.23345 0.00005 0.00000 0.00025 0.00026 2.23370 A16 2.03812 -0.00009 0.00000 -0.00011 -0.00011 2.03801 A17 2.11598 0.00007 0.00000 0.00052 0.00052 2.11651 A18 2.12906 0.00002 0.00000 -0.00041 -0.00041 2.12866 A19 2.11903 -0.00017 0.00000 -0.00072 -0.00074 2.11830 A20 2.06233 0.00021 0.00000 0.00189 0.00190 2.06423 A21 2.10182 -0.00004 0.00000 -0.00116 -0.00116 2.10066 A22 1.84907 -0.00005 0.00000 0.00020 0.00020 1.84927 A23 1.87547 0.00011 0.00000 0.00017 0.00017 1.87565 A24 1.90510 -0.00007 0.00000 -0.00024 -0.00024 1.90486 A25 1.90682 0.00004 0.00000 0.00071 0.00071 1.90754 A26 1.91365 -0.00010 0.00000 -0.00104 -0.00104 1.91261 A27 1.91173 0.00001 0.00000 0.00042 0.00042 1.91215 A28 1.94954 0.00001 0.00000 -0.00001 -0.00001 1.94953 A29 1.84656 -0.00005 0.00000 -0.00021 -0.00021 1.84634 D1 -2.82744 -0.00800 0.00000 0.00000 -0.00000 -2.82744 D2 0.24083 -0.00680 0.00000 0.00888 0.00886 0.24969 D3 0.15535 0.00407 0.00000 0.11078 0.11083 0.26618 D4 -3.05957 0.00527 0.00000 0.11966 0.11969 -2.93988 D5 3.09284 0.00022 0.00000 -0.00675 -0.00676 3.08608 D6 -0.04791 0.00051 0.00000 -0.00303 -0.00304 -0.05095 D7 0.02488 -0.00097 0.00000 -0.01560 -0.01560 0.00928 D8 -3.11587 -0.00068 0.00000 -0.01188 -0.01188 -3.12775 D9 -3.09619 -0.00028 0.00000 0.00084 0.00084 -3.09535 D10 0.04856 -0.00056 0.00000 -0.00256 -0.00256 0.04600 D11 -0.02943 0.00090 0.00000 0.00974 0.00975 -0.01969 D12 3.11532 0.00062 0.00000 0.00634 0.00634 3.12166 D13 -0.00678 0.00050 0.00000 0.01106 0.01105 0.00427 D14 -3.11785 0.00042 0.00000 0.00776 0.00776 -3.11010 D15 3.13397 0.00020 0.00000 0.00732 0.00731 3.14128 D16 0.02289 0.00013 0.00000 0.00403 0.00402 0.02692 D17 -0.00782 0.00009 0.00000 -0.00030 -0.00030 -0.00812 D18 -3.12471 -0.00004 0.00000 -0.00408 -0.00408 -3.12879 D19 3.10846 0.00015 0.00000 0.00242 0.00241 3.11088 D20 -0.00842 0.00002 0.00000 -0.00136 -0.00137 -0.00979 D21 -3.03802 0.00000 0.00000 0.00323 0.00323 -3.03479 D22 0.13111 -0.00006 0.00000 0.00025 0.00025 0.13137 D23 0.00412 -0.00019 0.00000 -0.00601 -0.00601 -0.00189 D24 -3.13157 -0.00021 0.00000 -0.00670 -0.00669 -3.13826 D25 3.11623 -0.00004 0.00000 -0.00151 -0.00151 3.11472 D26 -0.01945 -0.00006 0.00000 -0.00219 -0.00219 -0.02165 D27 -0.11767 0.00004 0.00000 0.00181 0.00181 -0.11587 D28 3.05044 -0.00010 0.00000 -0.00224 -0.00224 3.04820 D29 0.01429 -0.00030 0.00000 0.00121 0.00122 0.01551 D30 -3.13053 -0.00002 0.00000 0.00470 0.00470 -3.12583 D31 -3.13326 -0.00029 0.00000 0.00190 0.00191 -3.13135 D32 0.00510 -0.00001 0.00000 0.00539 0.00539 0.01049 D33 0.19652 -0.00006 0.00000 -0.00162 -0.00162 0.19490 D34 -1.87754 0.00003 0.00000 -0.00034 -0.00034 -1.87788 D35 2.26923 0.00004 0.00000 -0.00062 -0.00062 2.26861 D36 -0.20098 0.00007 0.00000 0.00084 0.00084 -0.20013 D37 1.86758 -0.00000 0.00000 0.00008 0.00008 1.86766 D38 -2.27053 -0.00005 0.00000 -0.00034 -0.00034 -2.27088 Item Value Threshold Converged? Maximum Force 0.005147 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.155595 0.001800 NO RMS Displacement 0.020448 0.001200 NO Predicted change in Energy=-5.578897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.132217 0.203793 1.604355 2 6 0 0.004094 0.071695 1.206429 3 6 0 1.197724 -0.042344 2.065674 4 6 0 2.465217 0.192518 1.495592 5 6 0 3.545846 0.143554 2.338662 6 6 0 3.405309 -0.129804 3.693429 7 6 0 2.173733 -0.358626 4.273495 8 6 0 1.062767 -0.300840 3.432391 9 1 0 0.067810 -0.456671 3.828847 10 1 0 2.081186 -0.567220 5.331029 11 8 0 4.627669 -0.102145 4.300420 12 6 0 5.590207 0.047046 3.243686 13 8 0 4.869789 0.366297 2.048024 14 1 0 6.124417 -0.898672 3.108687 15 1 0 6.270099 0.862355 3.488517 16 1 0 2.576770 0.406119 0.439448 17 1 0 0.217941 0.075922 0.116598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211197 0.000000 3 C 2.387892 1.475148 0.000000 4 C 3.599096 2.480996 1.409500 0.000000 5 C 4.735727 3.719022 2.371235 1.371468 0.000000 6 C 5.006462 4.218298 2.744206 2.412084 1.389197 7 C 4.286016 3.781456 2.434564 2.847010 2.424553 8 C 2.900745 2.492886 1.397479 2.441609 2.749438 9 H 2.612402 2.675876 2.134749 3.407798 3.831143 10 H 4.980815 4.662065 3.423235 3.928773 3.406565 11 O 6.366997 5.566009 4.094165 3.553883 2.253709 12 C 6.921197 5.946065 4.548582 3.583651 2.237810 13 O 6.020576 4.946723 3.694775 2.473328 1.373649 14 H 7.492475 6.482172 5.108177 4.145180 2.885862 15 H 7.666685 6.715348 5.345273 4.347132 3.043090 16 H 3.892882 2.705321 2.178875 1.083286 2.148270 17 H 2.013132 1.110621 2.184687 2.639217 4.002136 6 7 8 9 10 6 C 0.000000 7 C 1.380440 0.000000 8 C 2.363239 1.394648 0.000000 9 H 3.356200 2.154585 1.082313 0.000000 10 H 2.150899 1.081875 2.170936 2.514449 0.000000 11 O 1.365052 2.467450 3.674436 4.597867 2.786221 12 C 2.237705 3.591291 4.544705 5.576111 4.128868 13 O 2.257914 3.570288 4.105480 5.187255 4.407480 14 H 2.885590 4.154074 5.107102 6.115267 4.625622 15 H 3.038650 4.345941 5.335961 6.350122 4.794322 16 H 3.400306 3.930291 3.427783 4.304336 5.012041 17 H 4.795347 4.614515 3.442406 3.753263 5.574549 11 12 13 14 15 11 O 0.000000 12 C 1.437159 0.000000 13 O 2.313298 1.431967 0.000000 14 H 2.072423 1.094526 2.073461 0.000000 15 H 2.070513 1.089461 2.069290 1.807404 0.000000 16 H 4.401321 4.132007 2.801257 4.627431 4.810993 17 H 6.081264 6.216168 5.045237 6.692450 6.972584 16 17 16 H 0.000000 17 H 2.403609 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3920877 0.6989256 0.5833605 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7135574343 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.16D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000670 0.049790 0.001198 Rot= 0.999996 -0.002551 -0.000006 0.001142 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.265784116 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000091608 -0.003800345 0.000212800 2 6 0.000215141 0.004456590 -0.000611632 3 6 -0.000612444 0.002454864 0.001198326 4 6 0.000293755 -0.002820238 -0.000647395 5 6 0.000134661 0.000093653 -0.000142267 6 6 -0.000109799 -0.000132633 -0.000035744 7 6 0.000012180 -0.000017082 0.000077781 8 6 -0.000138948 -0.000077793 -0.000082679 9 1 -0.000029225 -0.000010980 -0.000027556 10 1 0.000020174 0.000041611 -0.000018606 11 8 0.000153638 0.000048633 0.000107903 12 6 -0.000099215 -0.000031815 -0.000153622 13 8 0.000023094 -0.000004788 0.000123130 14 1 0.000015650 -0.000002878 0.000042731 15 1 -0.000030725 0.000012751 -0.000016420 16 1 -0.000002874 -0.000025850 -0.000009542 17 1 0.000063330 -0.000183701 -0.000017209 ------------------------------------------------------------------- Cartesian Forces: Max 0.004456590 RMS 0.001003186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004049304 RMS 0.000585574 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 23 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.58D-04 DEPred=-5.58D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.5968D+00 4.9993D-01 Trust test= 1.00D+00 RLast= 1.67D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.01344 0.01712 0.01989 0.02122 Eigenvalues --- 0.02186 0.02240 0.02371 0.02830 0.02997 Eigenvalues --- 0.04718 0.09000 0.09487 0.09652 0.12170 Eigenvalues --- 0.13552 0.14419 0.15721 0.16369 0.17753 Eigenvalues --- 0.19144 0.21574 0.21879 0.22876 0.23618 Eigenvalues --- 0.27331 0.31462 0.31678 0.32369 0.33535 Eigenvalues --- 0.34705 0.35504 0.35576 0.35786 0.35823 Eigenvalues --- 0.37026 0.40855 0.41843 0.43073 0.45944 Eigenvalues --- 0.47647 0.49728 0.51581 0.935791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.68197953D-06 EMin= 1.43662263D-03 Quartic linear search produced a step of 0.03647. Iteration 1 RMS(Cart)= 0.00139774 RMS(Int)= 0.00001300 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00001265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001265 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28883 -0.00043 -0.00004 -0.00049 -0.00053 2.28830 R2 2.78763 -0.00002 0.00004 0.00029 0.00033 2.78796 R3 2.09877 0.00003 -0.00000 0.00001 0.00001 2.09878 R4 2.66357 0.00008 -0.00003 0.00024 0.00021 2.66378 R5 2.64085 -0.00007 -0.00003 -0.00020 -0.00023 2.64063 R6 2.59170 -0.00000 0.00001 -0.00003 -0.00002 2.59168 R7 2.04711 0.00000 -0.00000 0.00003 0.00002 2.04714 R8 2.62520 0.00010 0.00000 0.00026 0.00026 2.62547 R9 2.59582 -0.00006 0.00000 -0.00022 -0.00022 2.59560 R10 2.60865 0.00007 -0.00000 0.00004 0.00004 2.60869 R11 2.57957 0.00013 0.00000 0.00043 0.00044 2.58001 R12 2.63550 0.00009 0.00001 0.00027 0.00029 2.63579 R13 2.04445 -0.00003 0.00000 -0.00008 -0.00007 2.04437 R14 2.04527 0.00002 -0.00000 0.00004 0.00004 2.04531 R15 2.71584 0.00000 -0.00001 -0.00001 -0.00002 2.71582 R16 2.70602 -0.00011 0.00002 -0.00043 -0.00041 2.70562 R17 2.06835 0.00000 0.00000 0.00002 0.00002 2.06837 R18 2.05878 -0.00001 0.00000 0.00000 0.00000 2.05878 A1 2.18486 -0.00035 0.00012 -0.00194 -0.00188 2.18298 A2 2.09742 0.00033 0.00008 0.00146 0.00147 2.09889 A3 1.99991 0.00017 0.00016 0.00049 0.00058 2.00050 A4 2.07050 0.00010 -0.00007 0.00079 0.00072 2.07122 A5 2.10112 -0.00016 0.00002 -0.00084 -0.00082 2.10030 A6 2.10973 0.00012 0.00007 0.00015 0.00022 2.10995 A7 2.04202 -0.00002 -0.00005 0.00011 0.00006 2.04207 A8 2.11739 0.00000 0.00005 -0.00003 0.00002 2.11741 A9 2.12377 0.00001 0.00001 -0.00008 -0.00008 2.12369 A10 2.12563 -0.00006 0.00002 -0.00026 -0.00024 2.12539 A11 2.24410 0.00005 -0.00003 0.00021 0.00019 2.24429 A12 1.91320 0.00001 0.00001 0.00005 0.00006 1.91325 A13 2.13254 0.00004 -0.00000 0.00015 0.00014 2.13268 A14 1.91672 -0.00005 -0.00000 -0.00017 -0.00018 1.91655 A15 2.23370 0.00000 0.00001 0.00000 0.00001 2.23372 A16 2.03801 0.00000 -0.00000 0.00004 0.00004 2.03804 A17 2.11651 -0.00002 0.00002 -0.00020 -0.00018 2.11633 A18 2.12866 0.00002 -0.00001 0.00016 0.00014 2.12880 A19 2.11830 -0.00008 -0.00003 -0.00017 -0.00020 2.11809 A20 2.06423 0.00000 0.00007 -0.00020 -0.00013 2.06410 A21 2.10066 0.00007 -0.00004 0.00038 0.00033 2.10099 A22 1.84927 -0.00006 0.00001 -0.00016 -0.00015 1.84912 A23 1.87565 0.00007 0.00001 0.00023 0.00024 1.87588 A24 1.90486 -0.00005 -0.00001 -0.00009 -0.00009 1.90476 A25 1.90754 -0.00001 0.00003 -0.00023 -0.00021 1.90733 A26 1.91261 0.00004 -0.00004 0.00058 0.00054 1.91315 A27 1.91215 -0.00005 0.00002 -0.00040 -0.00038 1.91177 A28 1.94953 0.00001 -0.00000 -0.00008 -0.00008 1.94945 A29 1.84634 0.00002 -0.00001 0.00017 0.00016 1.84651 D1 -2.82744 -0.00405 -0.00000 0.00000 0.00000 -2.82743 D2 0.24969 -0.00299 0.00032 0.00184 0.00217 0.25186 D3 0.26618 -0.00037 0.00404 0.00033 0.00438 0.27056 D4 -2.93988 0.00069 0.00436 0.00218 0.00654 -2.93334 D5 3.08608 0.00055 -0.00025 0.00149 0.00124 3.08732 D6 -0.05095 0.00062 -0.00011 0.00097 0.00086 -0.05009 D7 0.00928 -0.00050 -0.00057 -0.00032 -0.00089 0.00839 D8 -3.12775 -0.00043 -0.00043 -0.00084 -0.00127 -3.12902 D9 -3.09535 -0.00056 0.00003 -0.00129 -0.00126 -3.09661 D10 0.04600 -0.00064 -0.00009 -0.00142 -0.00151 0.04448 D11 -0.01969 0.00052 0.00036 0.00061 0.00097 -0.01872 D12 3.12166 0.00044 0.00023 0.00048 0.00072 3.12237 D13 0.00427 0.00022 0.00040 0.00015 0.00055 0.00482 D14 -3.11010 0.00015 0.00028 0.00010 0.00039 -3.10971 D15 3.14128 0.00015 0.00027 0.00066 0.00093 -3.14097 D16 0.02692 0.00009 0.00015 0.00062 0.00077 0.02769 D17 -0.00812 0.00006 -0.00001 -0.00025 -0.00026 -0.00838 D18 -3.12879 0.00000 -0.00015 0.00099 0.00084 -3.12794 D19 3.11088 0.00012 0.00009 -0.00021 -0.00012 3.11076 D20 -0.00979 0.00005 -0.00005 0.00103 0.00098 -0.00881 D21 -3.03479 0.00001 0.00012 -0.00105 -0.00094 -3.03573 D22 0.13137 -0.00004 0.00001 -0.00109 -0.00108 0.13029 D23 -0.00189 -0.00007 -0.00022 0.00050 0.00028 -0.00161 D24 -3.13826 -0.00013 -0.00024 0.00097 0.00072 -3.13754 D25 3.11472 0.00001 -0.00006 -0.00098 -0.00104 3.11368 D26 -0.02165 -0.00005 -0.00008 -0.00052 -0.00060 -0.02224 D27 -0.11587 -0.00003 0.00007 -0.00048 -0.00041 -0.11628 D28 3.04820 -0.00010 -0.00008 0.00085 0.00077 3.04897 D29 0.01551 -0.00022 0.00004 -0.00068 -0.00063 0.01487 D30 -3.12583 -0.00014 0.00017 -0.00055 -0.00037 -3.12621 D31 -3.13135 -0.00016 0.00007 -0.00115 -0.00108 -3.13243 D32 0.01049 -0.00008 0.00020 -0.00102 -0.00082 0.00967 D33 0.19490 0.00001 -0.00006 -0.00017 -0.00023 0.19467 D34 -1.87788 -0.00004 -0.00001 -0.00094 -0.00096 -1.87884 D35 2.26861 -0.00001 -0.00002 -0.00064 -0.00066 2.26795 D36 -0.20013 0.00001 0.00003 0.00074 0.00077 -0.19936 D37 1.86766 0.00002 0.00000 0.00109 0.00110 1.86876 D38 -2.27088 0.00001 -0.00001 0.00111 0.00110 -2.26978 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.008283 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-1.998872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.131390 0.205054 1.606922 2 6 0 0.003720 0.072653 1.206535 3 6 0 1.197887 -0.040630 2.065437 4 6 0 2.465658 0.193539 1.495416 5 6 0 3.546264 0.143633 2.338444 6 6 0 3.405293 -0.130668 3.693118 7 6 0 2.173536 -0.359173 4.272970 8 6 0 1.062524 -0.300449 3.431740 9 1 0 0.067341 -0.456291 3.827683 10 1 0 2.080948 -0.567806 5.330453 11 8 0 4.627709 -0.102790 4.300507 12 6 0 5.590287 0.046936 3.243899 13 8 0 4.870252 0.365904 2.048189 14 1 0 6.125424 -0.898347 3.109462 15 1 0 6.269382 0.862873 3.488855 16 1 0 2.577449 0.407003 0.439257 17 1 0 0.216072 0.071539 0.116398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210915 0.000000 3 C 2.386656 1.475323 0.000000 4 C 3.598794 2.481774 1.409611 0.000000 5 C 4.734907 3.719660 2.371363 1.371458 0.000000 6 C 5.004639 4.218427 2.744102 2.412036 1.389336 7 C 4.283538 3.781216 2.434454 2.847039 2.424786 8 C 2.898059 2.492349 1.397359 2.441753 2.749813 9 H 2.608852 2.674742 2.134577 3.407884 3.831533 10 H 4.978063 4.661734 3.423162 3.928760 3.406672 11 O 6.365326 5.566391 4.094274 3.553985 2.253872 12 C 6.919944 5.946531 4.548584 3.583572 2.237683 13 O 6.019991 4.947475 3.694839 2.473326 1.373534 14 H 7.492427 6.483767 5.109432 4.146233 2.886565 15 H 7.664582 6.715054 5.344390 4.346277 3.042388 16 H 3.893548 2.706398 2.178998 1.083299 2.148227 17 H 2.013738 1.110628 2.185245 2.641442 4.004107 6 7 8 9 10 6 C 0.000000 7 C 1.380460 0.000000 8 C 2.363411 1.394799 0.000000 9 H 3.356495 2.154941 1.082334 0.000000 10 H 2.150778 1.081836 2.171124 2.515028 0.000000 11 O 1.365283 2.467682 3.674829 4.598421 2.786219 12 C 2.237753 3.591392 4.544953 5.576466 4.128810 13 O 2.257982 3.570388 4.105732 5.187539 4.407413 14 H 2.886018 4.154742 5.108259 6.116505 4.625997 15 H 3.038396 4.345594 5.335537 6.349828 4.793882 16 H 3.400299 3.930335 3.427892 4.304341 5.012042 17 H 4.796347 4.614572 3.441852 3.751581 5.574307 11 12 13 14 15 11 O 0.000000 12 C 1.437148 0.000000 13 O 2.313318 1.431752 0.000000 14 H 2.072354 1.094535 2.073666 0.000000 15 H 2.070356 1.089462 2.068831 1.807363 0.000000 16 H 4.401444 4.131931 2.801303 4.628398 4.810222 17 H 6.082738 6.218043 5.047758 6.694741 6.974399 16 17 16 H 0.000000 17 H 2.406840 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3924671 0.6990140 0.5834370 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7275416522 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.16D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000275 0.002712 0.000761 Rot= 1.000000 -0.000153 -0.000052 0.000082 Ang= -0.02 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(RB3LYP) = -534.265786098 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000382871 -0.003592397 0.000061172 2 6 0.000653423 0.003990443 -0.000378838 3 6 -0.000478564 0.002414504 0.000994364 4 6 0.000225575 -0.002824684 -0.000660418 5 6 0.000022114 -0.000001824 -0.000010160 6 6 -0.000045112 0.000017758 -0.000020721 7 6 0.000016167 -0.000004672 -0.000000224 8 6 -0.000016086 -0.000003006 0.000012659 9 1 0.000004238 0.000000634 -0.000008418 10 1 0.000004477 0.000004564 0.000000779 11 8 0.000002787 -0.000013523 0.000015453 12 6 0.000012157 0.000017504 -0.000014180 13 8 -0.000005455 -0.000012575 0.000023653 14 1 -0.000006062 0.000000202 -0.000006337 15 1 0.000004768 -0.000001322 0.000002514 16 1 -0.000013167 0.000002887 -0.000000851 17 1 0.000001612 0.000005507 -0.000010448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003990443 RMS 0.000940064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003892859 RMS 0.000556801 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 23 out of 41 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 1 2 3 DE= -1.98D-06 DEPred=-2.00D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 1.5968D+00 3.0195D-02 Trust test= 9.92D-01 RLast= 1.01D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.01342 0.01712 0.01990 0.02135 Eigenvalues --- 0.02184 0.02238 0.02383 0.02824 0.02995 Eigenvalues --- 0.04755 0.09001 0.09535 0.09665 0.12196 Eigenvalues --- 0.13546 0.14432 0.15725 0.16386 0.17724 Eigenvalues --- 0.19009 0.21492 0.21907 0.22956 0.23476 Eigenvalues --- 0.27352 0.31499 0.31677 0.32297 0.33579 Eigenvalues --- 0.34703 0.35513 0.35574 0.35786 0.35822 Eigenvalues --- 0.37024 0.40861 0.41838 0.43057 0.45957 Eigenvalues --- 0.47728 0.49727 0.51560 0.933251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.23645163D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98323 0.01677 Iteration 1 RMS(Cart)= 0.00006719 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28830 -0.00001 0.00001 -0.00003 -0.00002 2.28828 R2 2.78796 0.00000 -0.00001 0.00002 0.00001 2.78797 R3 2.09878 0.00001 -0.00000 0.00003 0.00003 2.09882 R4 2.66378 -0.00002 -0.00000 -0.00001 -0.00002 2.66376 R5 2.64063 -0.00001 0.00000 0.00001 0.00001 2.64064 R6 2.59168 0.00000 0.00000 0.00000 0.00000 2.59168 R7 2.04714 0.00000 -0.00000 0.00000 0.00000 2.04714 R8 2.62547 0.00001 -0.00000 -0.00001 -0.00002 2.62545 R9 2.59560 -0.00001 0.00000 -0.00002 -0.00002 2.59558 R10 2.60869 -0.00000 -0.00000 -0.00003 -0.00003 2.60866 R11 2.58001 0.00002 -0.00001 0.00005 0.00004 2.58005 R12 2.63579 -0.00000 -0.00000 -0.00000 -0.00001 2.63578 R13 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R14 2.04531 -0.00001 -0.00000 -0.00002 -0.00002 2.04529 R15 2.71582 0.00001 0.00000 0.00003 0.00003 2.71585 R16 2.70562 -0.00002 0.00001 -0.00002 -0.00002 2.70560 R17 2.06837 -0.00000 -0.00000 -0.00001 -0.00001 2.06836 R18 2.05878 0.00000 -0.00000 0.00001 0.00001 2.05879 A1 2.18298 0.00005 0.00003 0.00001 0.00004 2.18302 A2 2.09889 0.00004 -0.00002 0.00000 -0.00002 2.09887 A3 2.00050 0.00004 -0.00001 -0.00001 -0.00002 2.00047 A4 2.07122 0.00001 -0.00001 0.00007 0.00005 2.07128 A5 2.10030 -0.00002 0.00001 -0.00010 -0.00009 2.10021 A6 2.10995 0.00006 -0.00000 0.00004 0.00003 2.10998 A7 2.04207 -0.00003 -0.00000 0.00001 0.00000 2.04208 A8 2.11741 0.00000 -0.00000 -0.00008 -0.00008 2.11733 A9 2.12369 0.00003 0.00000 0.00007 0.00008 2.12377 A10 2.12539 -0.00002 0.00000 -0.00006 -0.00006 2.12533 A11 2.24429 0.00002 -0.00000 0.00006 0.00006 2.24434 A12 1.91325 0.00000 -0.00000 0.00000 0.00000 1.91326 A13 2.13268 0.00003 -0.00000 0.00008 0.00008 2.13276 A14 1.91655 -0.00001 0.00000 -0.00000 -0.00000 1.91655 A15 2.23372 -0.00002 -0.00000 -0.00007 -0.00007 2.23364 A16 2.03804 -0.00000 -0.00000 -0.00002 -0.00002 2.03802 A17 2.11633 -0.00000 0.00000 -0.00003 -0.00003 2.11630 A18 2.12880 0.00001 -0.00000 0.00005 0.00005 2.12885 A19 2.11809 -0.00004 0.00000 -0.00004 -0.00003 2.11806 A20 2.06410 0.00001 0.00000 -0.00003 -0.00003 2.06407 A21 2.10099 0.00002 -0.00001 0.00007 0.00006 2.10105 A22 1.84912 -0.00000 0.00000 0.00000 0.00001 1.84912 A23 1.87588 -0.00000 -0.00000 -0.00001 -0.00001 1.87587 A24 1.90476 -0.00001 0.00000 -0.00001 -0.00001 1.90476 A25 1.90733 0.00001 0.00000 0.00002 0.00003 1.90735 A26 1.91315 -0.00002 -0.00001 -0.00008 -0.00008 1.91307 A27 1.91177 0.00001 0.00001 0.00005 0.00006 1.91182 A28 1.94945 0.00000 0.00000 0.00002 0.00002 1.94947 A29 1.84651 0.00001 -0.00000 0.00004 0.00004 1.84654 D1 -2.82743 -0.00389 -0.00000 0.00000 0.00000 -2.82743 D2 0.25186 -0.00287 -0.00004 0.00002 -0.00001 0.25185 D3 0.27056 -0.00052 -0.00007 -0.00004 -0.00011 0.27044 D4 -2.93334 0.00050 -0.00011 -0.00001 -0.00012 -2.93346 D5 3.08732 0.00054 -0.00002 -0.00004 -0.00006 3.08726 D6 -0.05009 0.00062 -0.00001 0.00007 0.00005 -0.05004 D7 0.00839 -0.00048 0.00001 -0.00007 -0.00005 0.00834 D8 -3.12902 -0.00040 0.00002 0.00004 0.00006 -3.12896 D9 -3.09661 -0.00055 0.00002 0.00003 0.00005 -3.09655 D10 0.04448 -0.00062 0.00003 0.00003 0.00006 0.04454 D11 -0.01872 0.00049 -0.00002 0.00006 0.00005 -0.01867 D12 3.12237 0.00042 -0.00001 0.00006 0.00005 3.12242 D13 0.00482 0.00021 -0.00001 0.00001 0.00000 0.00482 D14 -3.10971 0.00015 -0.00001 0.00008 0.00007 -3.10964 D15 -3.14097 0.00013 -0.00002 -0.00010 -0.00011 -3.14108 D16 0.02769 0.00007 -0.00001 -0.00003 -0.00004 0.02764 D17 -0.00838 0.00007 0.00000 0.00005 0.00005 -0.00833 D18 -3.12794 -0.00003 -0.00001 -0.00009 -0.00010 -3.12804 D19 3.11076 0.00012 0.00000 -0.00001 -0.00000 3.11075 D20 -0.00881 0.00002 -0.00002 -0.00014 -0.00015 -0.00896 D21 -3.03573 0.00002 0.00002 -0.00004 -0.00002 -3.03575 D22 0.13029 -0.00003 0.00002 0.00002 0.00004 0.13033 D23 -0.00161 -0.00008 -0.00000 -0.00005 -0.00006 -0.00167 D24 -3.13754 -0.00015 -0.00001 0.00002 0.00001 -3.13753 D25 3.11368 0.00004 0.00002 0.00011 0.00013 3.11381 D26 -0.02224 -0.00003 0.00001 0.00018 0.00019 -0.02205 D27 -0.11628 0.00000 0.00001 0.00020 0.00020 -0.11607 D28 3.04897 -0.00010 -0.00001 0.00005 0.00004 3.04901 D29 0.01487 -0.00020 0.00001 -0.00000 0.00001 0.01488 D30 -3.12621 -0.00013 0.00001 -0.00000 0.00000 -3.12621 D31 -3.13243 -0.00013 0.00002 -0.00008 -0.00006 -3.13249 D32 0.00967 -0.00006 0.00001 -0.00008 -0.00007 0.00961 D33 0.19467 -0.00002 0.00000 -0.00019 -0.00018 0.19449 D34 -1.87884 0.00001 0.00002 -0.00009 -0.00007 -1.87891 D35 2.26795 0.00000 0.00001 -0.00012 -0.00011 2.26784 D36 -0.19936 0.00003 -0.00001 0.00010 0.00009 -0.19927 D37 1.86876 0.00001 -0.00002 0.00005 0.00003 1.86878 D38 -2.26978 0.00001 -0.00002 0.00005 0.00003 -2.26974 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.015634D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2109 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4753 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1106 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4096 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3974 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3715 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0833 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3735 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3805 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3653 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3948 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4371 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4318 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0895 -DE/DX = 0.0 ! ! A1 A(1,2,3) 125.0755 -DE/DX = 0.0001 ! ! A2 A(1,2,17) 120.2576 -DE/DX = 0.0 ! ! A3 A(3,2,17) 114.62 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.6724 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.3385 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.891 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 117.0022 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.3186 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.6787 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.7757 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.5881 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6214 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.1935 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.81 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9824 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.7713 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.2568 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.9711 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3579 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.2641 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.378 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.9465 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4802 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.135 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2819 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.6155 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5361 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6952 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.7971 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -162.0001 -DE/DX = -0.0039 ! ! D2 D(1,2,3,8) 14.4303 -DE/DX = -0.0029 ! ! D3 D(17,2,3,4) 15.5019 -DE/DX = -0.0005 ! ! D4 D(17,2,3,8) -168.0678 -DE/DX = 0.0005 ! ! D5 D(2,3,4,5) 176.8905 -DE/DX = 0.0005 ! ! D6 D(2,3,4,16) -2.87 -DE/DX = 0.0006 ! ! D7 D(8,3,4,5) 0.4807 -DE/DX = -0.0005 ! ! D8 D(8,3,4,16) -179.2799 -DE/DX = -0.0004 ! ! D9 D(2,3,8,7) -177.4227 -DE/DX = -0.0005 ! ! D10 D(2,3,8,9) 2.5486 -DE/DX = -0.0006 ! ! D11 D(4,3,8,7) -1.0724 -DE/DX = 0.0005 ! ! D12 D(4,3,8,9) 178.8988 -DE/DX = 0.0004 ! ! D13 D(3,4,5,6) 0.2761 -DE/DX = 0.0002 ! ! D14 D(3,4,5,13) -178.1733 -DE/DX = 0.0002 ! ! D15 D(16,4,5,6) -179.9643 -DE/DX = 0.0001 ! ! D16 D(16,4,5,13) 1.5863 -DE/DX = 0.0001 ! ! D17 D(4,5,6,7) -0.4802 -DE/DX = 0.0001 ! ! D18 D(4,5,6,11) -179.2179 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.2331 -DE/DX = 0.0001 ! ! D20 D(13,5,6,11) -0.5046 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -173.9343 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.4651 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -0.0924 -DE/DX = -0.0001 ! ! D24 D(5,6,7,10) -179.7676 -DE/DX = -0.0001 ! ! D25 D(11,6,7,8) 178.4009 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.2743 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -6.6623 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.6929 -DE/DX = -0.0001 ! ! D29 D(6,7,8,3) 0.852 -DE/DX = -0.0002 ! ! D30 D(6,7,8,9) -179.1186 -DE/DX = -0.0001 ! ! D31 D(10,7,8,3) -179.4752 -DE/DX = -0.0001 ! ! D32 D(10,7,8,9) 0.5541 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 11.154 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -107.6496 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 129.9438 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -11.4224 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 107.0719 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.0487 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01644404 RMS(Int)= 0.01112349 Iteration 2 RMS(Cart)= 0.00053177 RMS(Int)= 0.01110836 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.01110836 Iteration 1 RMS(Cart)= 0.00699291 RMS(Int)= 0.00472850 Iteration 2 RMS(Cart)= 0.00298098 RMS(Int)= 0.00527480 Iteration 3 RMS(Cart)= 0.00127083 RMS(Int)= 0.00578579 Iteration 4 RMS(Cart)= 0.00054187 RMS(Int)= 0.00604059 Iteration 5 RMS(Cart)= 0.00023107 RMS(Int)= 0.00615495 Iteration 6 RMS(Cart)= 0.00009854 RMS(Int)= 0.00620468 Iteration 7 RMS(Cart)= 0.00004202 RMS(Int)= 0.00622606 Iteration 8 RMS(Cart)= 0.00001792 RMS(Int)= 0.00623521 Iteration 9 RMS(Cart)= 0.00000764 RMS(Int)= 0.00623912 Iteration 10 RMS(Cart)= 0.00000326 RMS(Int)= 0.00624079 Iteration 11 RMS(Cart)= 0.00000139 RMS(Int)= 0.00624150 Iteration 12 RMS(Cart)= 0.00000059 RMS(Int)= 0.00624180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.109691 0.323427 1.608373 2 6 0 0.000572 0.051194 1.207170 3 6 0 1.196778 -0.077982 2.061002 4 6 0 2.462999 0.174721 1.494504 5 6 0 3.543765 0.135581 2.337861 6 6 0 3.404764 -0.136199 3.692832 7 6 0 2.174490 -0.369626 4.272909 8 6 0 1.063574 -0.322204 3.430801 9 1 0 0.069061 -0.477603 3.828565 10 1 0 2.082420 -0.570818 5.331878 11 8 0 4.626515 -0.096085 4.300833 12 6 0 5.588268 0.059775 3.244441 13 8 0 4.865735 0.370066 2.047866 14 1 0 6.132207 -0.880756 3.112027 15 1 0 6.259644 0.882442 3.488197 16 1 0 2.573591 0.391350 0.438861 17 1 0 0.213666 0.055696 0.117167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211511 0.000000 3 C 2.384492 1.475338 0.000000 4 C 3.577597 2.482210 1.409999 0.000000 5 C 4.714032 3.720187 2.372891 1.371436 0.000000 6 C 4.993649 4.219259 2.746172 2.411688 1.388932 7 C 4.285548 3.781767 2.435880 2.845889 2.423748 8 C 2.908809 2.492776 1.397761 2.440199 2.748714 9 H 2.638250 2.675076 2.134414 3.406510 3.830373 10 H 4.985353 4.661996 3.424308 3.927609 3.405682 11 O 6.350543 5.567027 4.096373 3.553818 2.253725 12 C 6.899920 5.947511 4.550241 3.583685 2.237773 13 O 5.991748 4.947550 3.696237 2.473360 1.373567 14 H 7.493739 6.487985 5.109556 4.146504 2.886574 15 H 7.625834 6.713422 5.347141 4.346285 3.042544 16 H 3.865092 2.706738 2.178814 1.083301 2.147757 17 H 2.011629 1.110647 2.182400 2.640212 4.003426 6 7 8 9 10 6 C 0.000000 7 C 1.380054 0.000000 8 C 2.363139 1.394822 0.000000 9 H 3.355874 2.154514 1.082323 0.000000 10 H 2.150339 1.081837 2.171164 2.514409 0.000000 11 O 1.365266 2.467394 3.674593 4.597715 2.785830 12 C 2.237667 3.591102 4.544611 5.575986 4.128682 13 O 2.257577 3.569420 4.104652 5.186281 4.406455 14 H 2.886286 4.156010 5.109269 6.118635 4.628669 15 H 3.038066 4.344183 5.334192 6.347353 4.791693 16 H 3.399630 3.929159 3.426516 4.303237 5.010852 17 H 4.796385 4.614750 3.441703 3.752305 5.574762 11 12 13 14 15 11 O 0.000000 12 C 1.437090 0.000000 13 O 2.313090 1.431826 0.000000 14 H 2.072697 1.094532 2.073872 0.000000 15 H 2.070025 1.089469 2.068832 1.807377 0.000000 16 H 4.400787 4.131525 2.800585 4.629020 4.809013 17 H 6.082708 6.218215 5.046600 6.698899 6.971456 16 17 16 H 0.000000 17 H 2.405284 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3684246 0.7006589 0.5853970 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8152435891 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.18D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.001644 0.041460 -0.000656 Rot= 0.999996 -0.000639 0.000017 0.002714 Ang= -0.32 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(RB3LYP) = -534.263899843 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001460943 -0.009530386 0.000420409 2 6 0.003317146 0.018766471 -0.001656260 3 6 -0.000113186 0.001086966 0.003587055 4 6 -0.000346723 -0.004604268 -0.001838935 5 6 -0.000053338 0.000254913 0.000138674 6 6 -0.000058264 -0.000067935 0.000050732 7 6 -0.000129019 0.000149905 0.000177579 8 6 -0.000283315 -0.001125980 -0.000596143 9 1 0.000039508 -0.000101402 0.000171989 10 1 -0.000033591 0.000027929 0.000001437 11 8 0.000197665 -0.000030199 0.000098178 12 6 -0.000114214 0.000182799 0.000066788 13 8 -0.000022307 0.000093381 -0.000120347 14 1 -0.000050386 -0.000022015 -0.000030234 15 1 0.000042894 -0.000020379 -0.000018704 16 1 0.000093642 -0.000247371 -0.000093389 17 1 -0.001025568 -0.004812429 -0.000358828 ------------------------------------------------------------------- Cartesian Forces: Max 0.018766471 RMS 0.003206285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009903056 RMS 0.001622407 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 24 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00144 0.01357 0.01712 0.01991 0.02136 Eigenvalues --- 0.02184 0.02238 0.02383 0.02825 0.02995 Eigenvalues --- 0.04795 0.09003 0.09535 0.09664 0.12193 Eigenvalues --- 0.13543 0.14429 0.15722 0.16386 0.17679 Eigenvalues --- 0.19002 0.21481 0.21881 0.22951 0.23475 Eigenvalues --- 0.27340 0.31495 0.31681 0.32297 0.33579 Eigenvalues --- 0.34703 0.35513 0.35575 0.35786 0.35822 Eigenvalues --- 0.37026 0.40860 0.41831 0.43055 0.45954 Eigenvalues --- 0.47727 0.49725 0.51559 0.933231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09570856D-03 EMin= 1.43611065D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02046705 RMS(Int)= 0.00120147 Iteration 2 RMS(Cart)= 0.00110582 RMS(Int)= 0.00033771 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00033771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033771 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28942 -0.00066 0.00000 -0.00171 -0.00171 2.28771 R2 2.78798 0.00064 0.00000 0.00229 0.00229 2.79027 R3 2.09882 0.00014 0.00000 0.00045 0.00045 2.09927 R4 2.66451 -0.00059 0.00000 -0.00131 -0.00132 2.66320 R5 2.64139 -0.00020 0.00000 -0.00112 -0.00112 2.64027 R6 2.59164 0.00004 0.00000 0.00035 0.00034 2.59198 R7 2.04714 0.00005 0.00000 0.00003 0.00003 2.04718 R8 2.62470 0.00027 0.00000 0.00036 0.00035 2.62505 R9 2.59567 -0.00006 0.00000 -0.00023 -0.00023 2.59543 R10 2.60792 0.00021 0.00000 -0.00028 -0.00027 2.60765 R11 2.57998 0.00016 0.00000 0.00109 0.00109 2.58107 R12 2.63583 -0.00001 0.00000 0.00068 0.00069 2.63652 R13 2.04438 -0.00000 0.00000 -0.00003 -0.00003 2.04435 R14 2.04529 0.00004 0.00000 -0.00019 -0.00019 2.04510 R15 2.71571 0.00002 0.00000 0.00015 0.00015 2.71586 R16 2.70576 0.00000 0.00000 0.00003 0.00003 2.70579 R17 2.06837 -0.00000 0.00000 -0.00009 -0.00009 2.06828 R18 2.05880 0.00001 0.00000 0.00006 0.00006 2.05886 A1 2.17860 0.00119 0.00000 0.00457 0.00277 2.18137 A2 2.09431 -0.00016 0.00000 0.00506 0.00326 2.09756 A3 1.99629 0.00113 0.00000 0.00772 0.00592 2.00221 A4 2.07135 -0.00080 0.00000 -0.00199 -0.00200 2.06935 A5 2.10040 0.00015 0.00000 -0.00060 -0.00060 2.09979 A6 2.10671 0.00080 0.00000 0.00339 0.00337 2.11008 A7 2.04375 -0.00045 0.00000 -0.00185 -0.00187 2.04187 A8 2.11651 0.00029 0.00000 0.00075 0.00075 2.11727 A9 2.12293 0.00017 0.00000 0.00110 0.00111 2.12403 A10 2.12542 0.00008 0.00000 -0.00011 -0.00013 2.12530 A11 2.24433 -0.00014 0.00000 -0.00009 -0.00008 2.24424 A12 1.91313 0.00006 0.00000 0.00026 0.00026 1.91339 A13 2.13219 0.00003 0.00000 0.00094 0.00093 2.13311 A14 1.91680 -0.00008 0.00000 -0.00030 -0.00030 1.91650 A15 2.23387 0.00006 0.00000 -0.00053 -0.00053 2.23334 A16 2.03812 -0.00014 0.00000 -0.00042 -0.00043 2.03769 A17 2.11621 0.00011 0.00000 0.00025 0.00025 2.11646 A18 2.12883 0.00004 0.00000 0.00017 0.00017 2.12900 A19 2.11964 -0.00028 0.00000 -0.00165 -0.00167 2.11797 A20 2.06327 0.00033 0.00000 0.00219 0.00220 2.06547 A21 2.10027 -0.00005 0.00000 -0.00053 -0.00053 2.09974 A22 1.84909 -0.00006 0.00000 0.00006 0.00006 1.84914 A23 1.87560 0.00015 0.00000 0.00026 0.00026 1.87586 A24 1.90532 -0.00008 0.00000 -0.00040 -0.00040 1.90491 A25 1.90693 0.00004 0.00000 0.00080 0.00080 1.90773 A26 1.91335 -0.00011 0.00000 -0.00143 -0.00143 1.91193 A27 1.91167 0.00000 0.00000 0.00055 0.00055 1.91221 A28 1.94946 0.00001 0.00000 0.00022 0.00022 1.94969 A29 1.84651 -0.00005 0.00000 0.00020 0.00020 1.84671 D1 -2.67036 -0.00990 0.00000 0.00000 -0.00000 -2.67036 D2 0.36767 -0.00818 0.00000 0.00894 0.00892 0.37659 D3 0.29131 0.00383 0.00000 0.11100 0.11107 0.40238 D4 -2.95384 0.00555 0.00000 0.11994 0.11999 -2.83386 D5 3.06525 0.00052 0.00000 -0.00597 -0.00597 3.05928 D6 -0.07495 0.00083 0.00000 -0.00216 -0.00217 -0.07712 D7 0.02761 -0.00117 0.00000 -0.01470 -0.01470 0.01291 D8 -3.11259 -0.00086 0.00000 -0.01089 -0.01090 -3.12349 D9 -3.07434 -0.00055 0.00000 0.00068 0.00068 -3.07366 D10 0.06949 -0.00084 0.00000 -0.00186 -0.00186 0.06763 D11 -0.03842 0.00111 0.00000 0.00947 0.00948 -0.02895 D12 3.10541 0.00082 0.00000 0.00693 0.00694 3.11234 D13 -0.00351 0.00058 0.00000 0.01010 0.01009 0.00658 D14 -3.11564 0.00048 0.00000 0.00755 0.00754 -3.10810 D15 3.13669 0.00027 0.00000 0.00628 0.00627 -3.14023 D16 0.02456 0.00017 0.00000 0.00373 0.00372 0.02827 D17 -0.01115 0.00013 0.00000 0.00014 0.00013 -0.01102 D18 -3.12712 -0.00005 0.00000 -0.00399 -0.00399 -3.13111 D19 3.10600 0.00021 0.00000 0.00225 0.00225 3.10824 D20 -0.00997 0.00003 0.00000 -0.00187 -0.00188 -0.01185 D21 -3.03654 0.00001 0.00000 0.00244 0.00244 -3.03409 D22 0.13164 -0.00008 0.00000 0.00014 0.00015 0.13179 D23 0.00138 -0.00023 0.00000 -0.00580 -0.00579 -0.00441 D24 -3.13149 -0.00028 0.00000 -0.00525 -0.00525 -3.13673 D25 3.11239 -0.00002 0.00000 -0.00086 -0.00086 3.11152 D26 -0.02048 -0.00007 0.00000 -0.00031 -0.00031 -0.02080 D27 -0.11583 0.00003 0.00000 0.00277 0.00277 -0.11306 D28 3.05328 -0.00015 0.00000 -0.00169 -0.00168 3.05160 D29 0.02306 -0.00040 0.00000 0.00089 0.00090 0.02396 D30 -3.12082 -0.00010 0.00000 0.00349 0.00349 -3.11732 D31 -3.12733 -0.00035 0.00000 0.00034 0.00035 -3.12698 D32 0.01198 -0.00005 0.00000 0.00294 0.00294 0.01493 D33 0.19502 -0.00006 0.00000 -0.00264 -0.00264 0.19237 D34 -1.87888 0.00003 0.00000 -0.00087 -0.00087 -1.87975 D35 2.26779 0.00004 0.00000 -0.00140 -0.00140 2.26639 D36 -0.20040 0.00008 0.00000 0.00151 0.00151 -0.19889 D37 1.86833 0.00001 0.00000 0.00039 0.00039 1.86872 D38 -2.27012 -0.00005 0.00000 0.00010 0.00010 -2.27002 Item Value Threshold Converged? Maximum Force 0.005169 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.154645 0.001800 NO RMS Displacement 0.020510 0.001200 NO Predicted change in Energy=-5.641875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.105957 0.356208 1.606850 2 6 0 0.002755 0.077937 1.208244 3 6 0 1.199039 -0.062092 2.062348 4 6 0 2.465111 0.184075 1.494372 5 6 0 3.545055 0.142270 2.338949 6 6 0 3.404718 -0.137442 3.692360 7 6 0 2.174817 -0.376762 4.270478 8 6 0 1.063548 -0.319952 3.428816 9 1 0 0.069061 -0.476170 3.826052 10 1 0 2.082923 -0.588770 5.327336 11 8 0 4.626889 -0.103321 4.301178 12 6 0 5.589079 0.060826 3.246329 13 8 0 4.867130 0.378268 2.051258 14 1 0 6.132747 -0.878809 3.107013 15 1 0 6.260535 0.881747 3.495821 16 1 0 2.576047 0.401106 0.438829 17 1 0 0.194861 -0.026139 0.119055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210605 0.000000 3 C 2.386516 1.476549 0.000000 4 C 3.576984 2.481196 1.409302 0.000000 5 C 4.713137 3.718942 2.371089 1.371618 0.000000 6 C 4.993920 4.217887 2.743654 2.411925 1.389119 7 C 4.289014 3.781783 2.434543 2.847028 2.424407 8 C 2.912646 2.492898 1.397171 2.441413 2.749425 9 H 2.645445 2.676630 2.135173 3.407889 3.830989 10 H 4.990387 4.662459 3.423272 3.928737 3.406274 11 O 6.351071 5.566122 4.094413 3.554439 2.254112 12 C 6.899178 5.946520 4.548557 3.583813 2.237857 13 O 5.989638 4.946011 3.694446 2.473364 1.373443 14 H 7.494971 6.488258 5.108799 4.145103 2.885944 15 H 7.622967 6.711106 5.344570 4.347159 3.042862 16 H 3.863087 2.705230 2.178650 1.083320 2.148589 17 H 2.012921 1.110886 2.187705 2.662654 4.022449 6 7 8 9 10 6 C 0.000000 7 C 1.379910 0.000000 8 C 2.363016 1.395185 0.000000 9 H 3.355476 2.154438 1.082222 0.000000 10 H 2.150346 1.081823 2.171582 2.514393 0.000000 11 O 1.365843 2.467462 3.674962 4.597669 2.785754 12 C 2.238233 3.591316 4.545187 5.576293 4.128643 13 O 2.257836 3.569812 4.105170 5.186658 4.406775 14 H 2.886935 4.155828 5.110054 6.119429 4.627638 15 H 3.038596 4.344771 5.334534 6.347231 4.792631 16 H 3.400323 3.930343 3.427477 4.304401 5.012039 17 H 4.804589 4.612751 3.434452 3.736332 5.568440 11 12 13 14 15 11 O 0.000000 12 C 1.437171 0.000000 13 O 2.313393 1.431843 0.000000 14 H 2.072442 1.094485 2.072835 0.000000 15 H 2.070691 1.089501 2.069259 1.807501 0.000000 16 H 4.402061 4.132337 2.801698 4.626824 4.811619 17 H 6.094176 6.235783 5.072184 6.701748 7.001372 16 17 16 H 0.000000 17 H 2.440254 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3645366 0.7006182 0.5855080 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7725798286 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.19D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.003635 0.048899 -0.001218 Rot= 0.999996 -0.002504 0.000162 0.001145 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.264467507 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000869191 -0.005360618 0.000796532 2 6 0.001622440 0.006157832 -0.001876050 3 6 -0.001083975 0.003622262 0.002273943 4 6 0.000259963 -0.004042927 -0.001263981 5 6 0.000009943 0.000059230 0.000046680 6 6 0.000258157 -0.000209304 0.000150116 7 6 -0.000051081 0.000046303 0.000009043 8 6 -0.000022852 -0.000096549 -0.000224583 9 1 -0.000042637 0.000005477 0.000072579 10 1 -0.000021167 -0.000010477 -0.000004862 11 8 0.000081624 0.000135327 -0.000079872 12 6 -0.000199893 -0.000133797 0.000024316 13 8 -0.000039125 0.000067518 -0.000092163 14 1 0.000072000 -0.000012521 0.000071371 15 1 -0.000033828 0.000006606 -0.000020472 16 1 0.000087669 -0.000025805 0.000019625 17 1 -0.000028049 -0.000208558 0.000097777 ------------------------------------------------------------------- Cartesian Forces: Max 0.006157832 RMS 0.001482345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005907561 RMS 0.000848097 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 24 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.68D-04 DEPred=-5.64D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.5968D+00 5.0001D-01 Trust test= 1.01D+00 RLast= 1.67D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.01346 0.01713 0.01992 0.02131 Eigenvalues --- 0.02186 0.02238 0.02383 0.02833 0.02998 Eigenvalues --- 0.04698 0.08999 0.09537 0.09671 0.12196 Eigenvalues --- 0.13544 0.14421 0.15722 0.16394 0.17700 Eigenvalues --- 0.19013 0.21479 0.21917 0.22956 0.23484 Eigenvalues --- 0.27335 0.31500 0.31685 0.32301 0.33589 Eigenvalues --- 0.34703 0.35512 0.35582 0.35786 0.35822 Eigenvalues --- 0.37034 0.40852 0.41833 0.43061 0.45955 Eigenvalues --- 0.47727 0.49727 0.51559 0.933121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.92347931D-06 EMin= 1.43700017D-03 Quartic linear search produced a step of 0.04537. Iteration 1 RMS(Cart)= 0.00173470 RMS(Int)= 0.00001671 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001598 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28771 -0.00017 -0.00008 -0.00015 -0.00023 2.28749 R2 2.79027 0.00004 0.00010 0.00021 0.00032 2.79059 R3 2.09927 -0.00008 0.00002 -0.00029 -0.00027 2.09900 R4 2.66320 0.00005 -0.00006 0.00030 0.00024 2.66344 R5 2.64027 -0.00011 -0.00005 -0.00028 -0.00033 2.63994 R6 2.59198 0.00004 0.00002 0.00005 0.00006 2.59204 R7 2.04718 -0.00002 0.00000 -0.00006 -0.00006 2.04712 R8 2.62505 0.00010 0.00002 0.00026 0.00028 2.62533 R9 2.59543 -0.00007 -0.00001 -0.00018 -0.00019 2.59524 R10 2.60765 0.00013 -0.00001 0.00013 0.00012 2.60777 R11 2.58107 -0.00005 0.00005 -0.00008 -0.00003 2.58103 R12 2.63652 0.00008 0.00003 0.00026 0.00029 2.63681 R13 2.04435 -0.00000 -0.00000 -0.00000 -0.00000 2.04435 R14 2.04510 0.00007 -0.00001 0.00017 0.00016 2.04526 R15 2.71586 -0.00011 0.00001 -0.00040 -0.00039 2.71547 R16 2.70579 0.00003 0.00000 -0.00010 -0.00009 2.70570 R17 2.06828 0.00004 -0.00000 0.00014 0.00014 2.06841 R18 2.05886 -0.00002 0.00000 -0.00002 -0.00002 2.05884 A1 2.18137 -0.00019 0.00013 -0.00143 -0.00139 2.17998 A2 2.09756 0.00027 0.00015 0.00085 0.00091 2.09847 A3 2.00221 0.00023 0.00027 0.00060 0.00078 2.00299 A4 2.06935 -0.00001 -0.00009 0.00042 0.00033 2.06968 A5 2.09979 0.00000 -0.00003 -0.00008 -0.00011 2.09969 A6 2.11008 0.00014 0.00015 -0.00008 0.00007 2.11015 A7 2.04187 -0.00010 -0.00008 -0.00007 -0.00015 2.04172 A8 2.11727 0.00014 0.00003 0.00059 0.00062 2.11789 A9 2.12403 -0.00004 0.00005 -0.00051 -0.00046 2.12357 A10 2.12530 0.00008 -0.00001 0.00032 0.00032 2.12561 A11 2.24424 -0.00009 -0.00000 -0.00035 -0.00035 2.24389 A12 1.91339 0.00002 0.00001 0.00004 0.00005 1.91344 A13 2.13311 -0.00010 0.00004 -0.00049 -0.00044 2.13267 A14 1.91650 -0.00001 -0.00001 -0.00011 -0.00013 1.91637 A15 2.23334 0.00011 -0.00002 0.00056 0.00053 2.23387 A16 2.03769 0.00004 -0.00002 0.00024 0.00022 2.03792 A17 2.11646 0.00001 0.00001 0.00008 0.00009 2.11655 A18 2.12900 -0.00004 0.00001 -0.00032 -0.00031 2.12869 A19 2.11797 -0.00005 -0.00008 0.00008 0.00000 2.11798 A20 2.06547 0.00007 0.00010 0.00023 0.00032 2.06579 A21 2.09974 -0.00003 -0.00002 -0.00030 -0.00033 2.09942 A22 1.84914 -0.00003 0.00000 -0.00015 -0.00015 1.84899 A23 1.87586 0.00009 0.00001 0.00023 0.00024 1.87610 A24 1.90491 -0.00005 -0.00002 0.00002 -0.00000 1.90491 A25 1.90773 -0.00002 0.00004 -0.00030 -0.00027 1.90746 A26 1.91193 0.00008 -0.00006 0.00097 0.00091 1.91283 A27 1.91221 -0.00007 0.00002 -0.00052 -0.00049 1.91172 A28 1.94969 -0.00002 0.00001 -0.00037 -0.00036 1.94933 A29 1.84671 -0.00007 0.00001 -0.00016 -0.00015 1.84656 D1 -2.67036 -0.00591 -0.00000 0.00000 0.00000 -2.67036 D2 0.37659 -0.00435 0.00040 0.00314 0.00355 0.38014 D3 0.40238 -0.00058 0.00504 0.00030 0.00534 0.40772 D4 -2.83386 0.00098 0.00544 0.00344 0.00889 -2.82497 D5 3.05928 0.00084 -0.00027 0.00297 0.00270 3.06197 D6 -0.07712 0.00093 -0.00010 0.00210 0.00200 -0.07512 D7 0.01291 -0.00071 -0.00067 -0.00019 -0.00086 0.01205 D8 -3.12349 -0.00063 -0.00049 -0.00106 -0.00156 -3.12505 D9 -3.07366 -0.00084 0.00003 -0.00261 -0.00258 -3.07624 D10 0.06763 -0.00096 -0.00008 -0.00316 -0.00324 0.06439 D11 -0.02895 0.00074 0.00043 0.00063 0.00106 -0.02788 D12 3.11234 0.00063 0.00031 0.00008 0.00040 3.11274 D13 0.00658 0.00031 0.00046 0.00010 0.00055 0.00714 D14 -3.10810 0.00021 0.00034 -0.00047 -0.00013 -3.10823 D15 -3.14023 0.00023 0.00028 0.00097 0.00126 -3.13897 D16 0.02827 0.00013 0.00017 0.00041 0.00058 0.02885 D17 -0.01102 0.00009 0.00001 -0.00044 -0.00043 -0.01145 D18 -3.13111 0.00000 -0.00018 0.00139 0.00120 -3.12990 D19 3.10824 0.00017 0.00010 0.00002 0.00013 3.10837 D20 -0.01185 0.00008 -0.00009 0.00185 0.00176 -0.01009 D21 -3.03409 0.00002 0.00011 -0.00047 -0.00036 -3.03446 D22 0.13179 -0.00007 0.00001 -0.00099 -0.00098 0.13081 D23 -0.00441 -0.00009 -0.00026 0.00083 0.00057 -0.00385 D24 -3.13673 -0.00021 -0.00024 0.00039 0.00015 -3.13658 D25 3.11152 0.00001 -0.00004 -0.00136 -0.00140 3.11012 D26 -0.02080 -0.00010 -0.00001 -0.00180 -0.00182 -0.02261 D27 -0.11306 -0.00007 0.00013 -0.00189 -0.00176 -0.11483 D28 3.05160 -0.00016 -0.00008 0.00009 0.00001 3.05161 D29 0.02396 -0.00032 0.00004 -0.00092 -0.00088 0.02308 D30 -3.11732 -0.00020 0.00016 -0.00036 -0.00020 -3.11753 D31 -3.12698 -0.00021 0.00002 -0.00047 -0.00046 -3.12743 D32 0.01493 -0.00009 0.00013 0.00009 0.00022 0.01514 D33 0.19237 0.00004 -0.00012 0.00130 0.00118 0.19355 D34 -1.87975 -0.00008 -0.00004 0.00000 -0.00004 -1.87979 D35 2.26639 -0.00001 -0.00006 0.00064 0.00058 2.26697 D36 -0.19889 0.00001 0.00007 -0.00021 -0.00014 -0.19903 D37 1.86872 0.00004 0.00002 0.00048 0.00049 1.86921 D38 -2.27002 0.00003 0.00000 0.00031 0.00031 -2.26971 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.012266 0.001800 NO RMS Displacement 0.001734 0.001200 NO Predicted change in Energy=-2.460243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.105608 0.356819 1.607423 2 6 0 0.002602 0.078404 1.207886 3 6 0 1.199010 -0.059498 2.062452 4 6 0 2.465322 0.186296 1.494530 5 6 0 3.545182 0.143176 2.339202 6 6 0 3.405022 -0.138044 3.692468 7 6 0 2.174797 -0.377139 4.270136 8 6 0 1.063458 -0.319217 3.428385 9 1 0 0.068957 -0.475476 3.825804 10 1 0 2.082469 -0.590225 5.326738 11 8 0 4.627190 -0.103368 4.301221 12 6 0 5.589024 0.060282 3.246253 13 8 0 4.867241 0.378453 2.051336 14 1 0 6.132891 -0.879395 3.107426 15 1 0 6.260599 0.881121 3.495651 16 1 0 2.577067 0.403419 0.439121 17 1 0 0.193134 -0.032629 0.119255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210485 0.000000 3 C 2.385714 1.476717 0.000000 4 C 3.576782 2.481692 1.409432 0.000000 5 C 4.712854 3.719401 2.371116 1.371651 0.000000 6 C 4.993805 4.218585 2.744014 2.412294 1.389266 7 C 4.288332 3.781973 2.434527 2.847077 2.424291 8 C 2.911662 2.492817 1.396997 2.441426 2.749378 9 H 2.644528 2.676692 2.135290 3.408129 3.831038 10 H 4.989392 4.662387 3.423117 3.928788 3.406285 11 O 6.350849 5.566738 4.094683 3.554587 2.254117 12 C 6.898681 5.946712 4.548402 3.583563 2.237611 13 O 5.989362 4.946327 3.694300 2.473089 1.373340 14 H 7.494938 6.488919 5.109538 4.145864 2.886530 15 H 7.622421 6.711241 5.344016 4.346423 3.042274 16 H 3.863832 2.706382 2.179114 1.083290 2.148320 17 H 2.013217 1.110741 2.188269 2.664986 4.024338 6 7 8 9 10 6 C 0.000000 7 C 1.379971 0.000000 8 C 2.363363 1.395339 0.000000 9 H 3.355736 2.154451 1.082308 0.000000 10 H 2.150454 1.081822 2.171536 2.514001 0.000000 11 O 1.365825 2.467823 3.675407 4.598040 2.786452 12 C 2.237924 3.591186 4.545100 5.576204 4.128862 13 O 2.257913 3.569769 4.105092 5.186662 4.406989 14 H 2.886718 4.155799 5.110378 6.119682 4.627621 15 H 3.038381 4.344747 5.334380 6.347108 4.793173 16 H 3.400435 3.930364 3.427669 4.304961 5.012060 17 H 4.805745 4.612535 3.433648 3.734974 5.567618 11 12 13 14 15 11 O 0.000000 12 C 1.436963 0.000000 13 O 2.313387 1.431793 0.000000 14 H 2.072317 1.094558 2.073494 0.000000 15 H 2.070311 1.089490 2.068857 1.807331 0.000000 16 H 4.401778 4.131539 2.800849 4.627023 4.810300 17 H 6.095465 6.237177 5.074368 6.702752 7.003508 16 17 16 H 0.000000 17 H 2.444502 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3649291 0.7006116 0.5855091 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7748900201 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.19D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000087 0.002700 0.000106 Rot= 1.000000 -0.000155 -0.000007 0.000034 Ang= -0.02 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(RB3LYP) = -534.264470063 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001059802 -0.005145819 0.000657054 2 6 0.001677625 0.005675825 -0.001501112 3 6 -0.000918856 0.003556627 0.001939334 4 6 0.000259811 -0.004086304 -0.001112255 5 6 -0.000058052 -0.000050300 0.000042871 6 6 0.000048257 0.000007198 0.000042297 7 6 -0.000003004 0.000002104 -0.000015743 8 6 0.000001300 0.000019496 -0.000058488 9 1 0.000007804 -0.000000499 0.000019736 10 1 -0.000009519 -0.000008977 0.000000280 11 8 -0.000001434 0.000011683 -0.000044482 12 6 0.000015782 -0.000013539 0.000080656 13 8 0.000003238 0.000022108 -0.000060080 14 1 -0.000000491 0.000003539 -0.000018167 15 1 0.000001678 -0.000000052 -0.000003437 16 1 0.000034579 0.000001150 0.000004620 17 1 0.000001084 0.000005760 0.000026916 ------------------------------------------------------------------- Cartesian Forces: Max 0.005675825 RMS 0.001404521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005713409 RMS 0.000817359 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 24 out of 41 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 1 2 3 DE= -2.56D-06 DEPred=-2.46D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 1.5968D+00 4.0290D-02 Trust test= 1.04D+00 RLast= 1.34D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.01314 0.01713 0.01990 0.02115 Eigenvalues --- 0.02188 0.02237 0.02411 0.02834 0.02998 Eigenvalues --- 0.04757 0.09006 0.09610 0.09654 0.12265 Eigenvalues --- 0.13544 0.14168 0.15668 0.16338 0.17683 Eigenvalues --- 0.19065 0.21586 0.21922 0.22778 0.23227 Eigenvalues --- 0.27182 0.31412 0.31681 0.32163 0.33669 Eigenvalues --- 0.34702 0.35505 0.35718 0.35790 0.35822 Eigenvalues --- 0.37042 0.40801 0.41835 0.43056 0.45974 Eigenvalues --- 0.47799 0.49725 0.51594 0.933921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.52518030D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03280 -0.03280 Iteration 1 RMS(Cart)= 0.00013731 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28749 0.00000 -0.00001 0.00001 -0.00000 2.28748 R2 2.79059 0.00002 0.00001 0.00007 0.00008 2.79067 R3 2.09900 -0.00003 -0.00001 -0.00008 -0.00008 2.09891 R4 2.66344 -0.00004 0.00001 -0.00004 -0.00004 2.66340 R5 2.63994 -0.00006 -0.00001 -0.00007 -0.00008 2.63986 R6 2.59204 0.00001 0.00000 0.00001 0.00001 2.59206 R7 2.04712 -0.00000 -0.00000 -0.00000 -0.00001 2.04712 R8 2.62533 0.00002 0.00001 -0.00003 -0.00002 2.62531 R9 2.59524 0.00002 -0.00001 0.00007 0.00006 2.59530 R10 2.60777 0.00003 0.00000 -0.00000 0.00000 2.60777 R11 2.58103 -0.00001 -0.00000 -0.00004 -0.00004 2.58100 R12 2.63681 0.00001 0.00001 0.00003 0.00004 2.63685 R13 2.04435 0.00000 -0.00000 0.00001 0.00001 2.04435 R14 2.04526 0.00000 0.00001 -0.00001 -0.00000 2.04526 R15 2.71547 -0.00001 -0.00001 -0.00008 -0.00009 2.71538 R16 2.70570 0.00004 -0.00000 0.00014 0.00014 2.70584 R17 2.06841 -0.00000 0.00000 -0.00000 0.00000 2.06842 R18 2.05884 0.00000 -0.00000 -0.00000 -0.00001 2.05883 A1 2.17998 0.00009 -0.00005 -0.00001 -0.00005 2.17993 A2 2.09847 0.00010 0.00003 0.00003 0.00006 2.09853 A3 2.00299 0.00009 0.00003 -0.00003 -0.00000 2.00299 A4 2.06968 0.00001 0.00001 0.00005 0.00006 2.06974 A5 2.09969 0.00000 -0.00000 0.00001 0.00001 2.09969 A6 2.11015 0.00011 0.00000 -0.00005 -0.00005 2.11010 A7 2.04172 -0.00007 -0.00001 -0.00004 -0.00005 2.04167 A8 2.11789 0.00007 0.00002 0.00024 0.00026 2.11815 A9 2.12357 0.00000 -0.00002 -0.00020 -0.00022 2.12335 A10 2.12561 0.00003 0.00001 0.00016 0.00017 2.12578 A11 2.24389 -0.00003 -0.00001 -0.00016 -0.00017 2.24372 A12 1.91344 0.00000 0.00000 -0.00000 -0.00000 1.91344 A13 2.13267 -0.00002 -0.00001 -0.00016 -0.00018 2.13249 A14 1.91637 -0.00001 -0.00000 0.00000 -0.00000 1.91637 A15 2.23387 0.00003 0.00002 0.00016 0.00018 2.23405 A16 2.03792 0.00001 0.00001 0.00003 0.00004 2.03796 A17 2.11655 0.00001 0.00000 0.00006 0.00006 2.11661 A18 2.12869 -0.00001 -0.00001 -0.00009 -0.00010 2.12858 A19 2.11798 -0.00004 0.00000 0.00007 0.00007 2.11804 A20 2.06579 0.00004 0.00001 0.00010 0.00011 2.06591 A21 2.09942 0.00000 -0.00001 -0.00017 -0.00018 2.09923 A22 1.84899 0.00002 -0.00000 0.00006 0.00006 1.84905 A23 1.87610 0.00000 0.00001 -0.00004 -0.00004 1.87607 A24 1.90491 -0.00000 -0.00000 0.00013 0.00013 1.90505 A25 1.90746 0.00002 -0.00001 0.00006 0.00005 1.90751 A26 1.91283 -0.00003 0.00003 -0.00018 -0.00015 1.91269 A27 1.91172 0.00001 -0.00002 0.00000 -0.00002 1.91170 A28 1.94933 0.00000 -0.00001 0.00003 0.00002 1.94934 A29 1.84656 -0.00001 -0.00000 -0.00005 -0.00006 1.84651 D1 -2.67036 -0.00571 0.00000 0.00000 0.00000 -2.67036 D2 0.38014 -0.00421 0.00012 0.00009 0.00021 0.38035 D3 0.40772 -0.00076 0.00018 -0.00016 0.00002 0.40774 D4 -2.82497 0.00074 0.00029 -0.00007 0.00022 -2.82475 D5 3.06197 0.00080 0.00009 0.00014 0.00023 3.06220 D6 -0.07512 0.00091 0.00007 0.00012 0.00019 -0.07493 D7 0.01205 -0.00070 -0.00003 0.00004 0.00001 0.01206 D8 -3.12505 -0.00059 -0.00005 0.00003 -0.00002 -3.12507 D9 -3.07624 -0.00081 -0.00008 -0.00016 -0.00025 -3.07649 D10 0.06439 -0.00091 -0.00011 -0.00004 -0.00014 0.06424 D11 -0.02788 0.00072 0.00003 -0.00006 -0.00003 -0.02791 D12 3.11274 0.00062 0.00001 0.00006 0.00008 3.11282 D13 0.00714 0.00030 0.00002 -0.00008 -0.00007 0.00707 D14 -3.10823 0.00022 -0.00000 0.00021 0.00021 -3.10802 D15 -3.13897 0.00020 0.00004 -0.00007 -0.00003 -3.13900 D16 0.02885 0.00012 0.00002 0.00023 0.00025 0.02910 D17 -0.01145 0.00011 -0.00001 0.00015 0.00014 -0.01131 D18 -3.12990 -0.00003 0.00004 0.00008 0.00012 -3.12979 D19 3.10837 0.00017 0.00000 -0.00010 -0.00009 3.10828 D20 -0.01009 0.00003 0.00006 -0.00017 -0.00011 -0.01020 D21 -3.03446 0.00002 -0.00001 -0.00005 -0.00006 -3.03452 D22 0.13081 -0.00004 -0.00003 0.00022 0.00019 0.13100 D23 -0.00385 -0.00011 0.00002 -0.00017 -0.00015 -0.00399 D24 -3.13658 -0.00022 0.00000 -0.00023 -0.00022 -3.13680 D25 3.11012 0.00005 -0.00005 -0.00008 -0.00013 3.11000 D26 -0.02261 -0.00006 -0.00006 -0.00014 -0.00020 -0.02281 D27 -0.11483 -0.00001 -0.00006 0.00003 -0.00003 -0.11485 D28 3.05161 -0.00015 0.00000 -0.00004 -0.00004 3.05156 D29 0.02308 -0.00029 -0.00003 0.00012 0.00009 0.02317 D30 -3.11753 -0.00020 -0.00001 -0.00001 -0.00001 -3.11754 D31 -3.12743 -0.00018 -0.00001 0.00018 0.00017 -3.12727 D32 0.01514 -0.00009 0.00001 0.00006 0.00006 0.01521 D33 0.19355 -0.00002 0.00004 0.00010 0.00014 0.19369 D34 -1.87979 0.00001 -0.00000 0.00026 0.00026 -1.87953 D35 2.26697 -0.00000 0.00002 0.00011 0.00013 2.26710 D36 -0.19903 0.00004 -0.00000 -0.00019 -0.00020 -0.19923 D37 1.86921 0.00002 0.00002 -0.00015 -0.00014 1.86908 D38 -2.26971 0.00001 0.00001 -0.00023 -0.00022 -2.26993 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-4.355915D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2105 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4767 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4094 -DE/DX = 0.0 ! ! R5 R(3,8) 1.397 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.3717 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0833 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3733 -DE/DX = 0.0 ! ! R10 R(6,7) 1.38 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3658 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3953 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(11,12) 1.437 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4318 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0946 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0895 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.9038 -DE/DX = 0.0001 ! ! A2 A(1,2,17) 120.2336 -DE/DX = 0.0001 ! ! A3 A(3,2,17) 114.7629 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 118.5839 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.3031 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9028 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 116.982 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.346 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 121.6715 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.7886 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.5655 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.632 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.193 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8001 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9914 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.764 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.2692 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.9648 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.351 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.3613 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.2876 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.9395 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4927 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1435 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2895 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.5973 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5335 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6882 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.8003 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -153.0001 -DE/DX = -0.0057 ! ! D2 D(1,2,3,8) 21.7802 -DE/DX = -0.0042 ! ! D3 D(17,2,3,4) 23.3607 -DE/DX = -0.0008 ! ! D4 D(17,2,3,8) -161.8589 -DE/DX = 0.0007 ! ! D5 D(2,3,4,5) 175.4381 -DE/DX = 0.0008 ! ! D6 D(2,3,4,16) -4.3041 -DE/DX = 0.0009 ! ! D7 D(8,3,4,5) 0.6902 -DE/DX = -0.0007 ! ! D8 D(8,3,4,16) -179.052 -DE/DX = -0.0006 ! ! D9 D(2,3,8,7) -176.2556 -DE/DX = -0.0008 ! ! D10 D(2,3,8,9) 3.689 -DE/DX = -0.0009 ! ! D11 D(4,3,8,7) -1.5977 -DE/DX = 0.0007 ! ! D12 D(4,3,8,9) 178.3469 -DE/DX = 0.0006 ! ! D13 D(3,4,5,6) 0.4088 -DE/DX = 0.0003 ! ! D14 D(3,4,5,13) -178.0882 -DE/DX = 0.0002 ! ! D15 D(16,4,5,6) -179.8499 -DE/DX = 0.0002 ! ! D16 D(16,4,5,13) 1.6531 -DE/DX = 0.0001 ! ! D17 D(4,5,6,7) -0.6558 -DE/DX = 0.0001 ! ! D18 D(4,5,6,11) -179.3303 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.0965 -DE/DX = 0.0002 ! ! D20 D(13,5,6,11) -0.578 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -173.8616 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.4947 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -0.2204 -DE/DX = -0.0001 ! ! D24 D(5,6,7,10) -179.713 -DE/DX = -0.0002 ! ! D25 D(11,6,7,8) 178.197 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.2955 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -6.5791 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.8443 -DE/DX = -0.0002 ! ! D29 D(6,7,8,3) 1.3225 -DE/DX = -0.0003 ! ! D30 D(6,7,8,9) -178.621 -DE/DX = -0.0002 ! ! D31 D(10,7,8,3) -179.1887 -DE/DX = -0.0002 ! ! D32 D(10,7,8,9) 0.8677 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 11.0898 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -107.7039 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 129.8879 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -11.4036 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 107.0981 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.0447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01643181 RMS(Int)= 0.01112621 Iteration 2 RMS(Cart)= 0.00052954 RMS(Int)= 0.01111114 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.01111114 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01111114 Iteration 1 RMS(Cart)= 0.00698972 RMS(Int)= 0.00473293 Iteration 2 RMS(Cart)= 0.00298159 RMS(Int)= 0.00527983 Iteration 3 RMS(Cart)= 0.00127210 RMS(Int)= 0.00579188 Iteration 4 RMS(Cart)= 0.00054287 RMS(Int)= 0.00604746 Iteration 5 RMS(Cart)= 0.00023170 RMS(Int)= 0.00616229 Iteration 6 RMS(Cart)= 0.00009890 RMS(Int)= 0.00621227 Iteration 7 RMS(Cart)= 0.00004221 RMS(Int)= 0.00623378 Iteration 8 RMS(Cart)= 0.00001802 RMS(Int)= 0.00624299 Iteration 9 RMS(Cart)= 0.00000769 RMS(Int)= 0.00624693 Iteration 10 RMS(Cart)= 0.00000328 RMS(Int)= 0.00624861 Iteration 11 RMS(Cart)= 0.00000140 RMS(Int)= 0.00624933 Iteration 12 RMS(Cart)= 0.00000060 RMS(Int)= 0.00624963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.071727 0.472268 1.599376 2 6 0 -0.002296 0.057733 1.210504 3 6 0 1.196404 -0.096111 2.059200 4 6 0 2.461153 0.168148 1.494842 5 6 0 3.541528 0.135329 2.339267 6 6 0 3.404421 -0.143686 3.692753 7 6 0 2.175993 -0.387684 4.270959 8 6 0 1.064387 -0.340572 3.428791 9 1 0 0.070899 -0.496430 3.828890 10 1 0 2.084451 -0.593859 5.329006 11 8 0 4.626213 -0.096863 4.301306 12 6 0 5.586382 0.072917 3.245970 13 8 0 4.861275 0.382924 2.050731 14 1 0 6.138722 -0.861996 3.108410 15 1 0 6.250546 0.900222 3.493849 16 1 0 2.571757 0.388716 0.440031 17 1 0 0.188248 -0.048079 0.121400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211092 0.000000 3 C 2.383046 1.476765 0.000000 4 C 3.547486 2.482261 1.409938 0.000000 5 C 4.684345 3.720056 2.373101 1.371620 0.000000 6 C 4.979712 4.219936 2.747017 2.412013 1.388730 7 C 4.292384 3.782820 2.436491 2.845539 2.422739 8 C 2.927533 2.493443 1.397486 2.439243 2.747685 9 H 2.686019 2.677387 2.135138 3.406282 3.829277 10 H 5.000822 4.662740 3.424618 3.927260 3.404898 11 O 6.331733 5.567769 4.097637 3.554427 2.253897 12 C 6.870310 5.947830 4.550704 3.583654 2.237730 13 O 5.950816 4.946317 3.696055 2.472999 1.373422 14 H 7.486522 6.493077 5.110179 4.145999 2.886460 15 H 7.575477 6.709805 5.347453 4.346430 3.042515 16 H 3.824400 2.707199 2.179074 1.083287 2.147501 17 H 2.010649 1.110697 2.184892 2.664431 4.024557 6 7 8 9 10 6 C 0.000000 7 C 1.379454 0.000000 8 C 2.363092 1.395398 0.000000 9 H 3.354897 2.153757 1.082307 0.000000 10 H 2.149954 1.081828 2.171521 2.512814 0.000000 11 O 1.365761 2.467605 3.675225 4.597141 2.786346 12 C 2.237741 3.590754 4.544539 5.575348 4.128820 13 O 2.257427 3.568471 4.103517 5.184863 4.405898 14 H 2.886837 4.156888 5.111106 6.121373 4.630342 15 H 3.038047 4.343338 5.332921 6.344361 4.791287 16 H 3.399557 3.928796 3.425889 4.303736 5.010489 17 H 4.807023 4.613599 3.433948 3.736344 5.568897 11 12 13 14 15 11 O 0.000000 12 C 1.436832 0.000000 13 O 2.313123 1.431950 0.000000 14 H 2.072708 1.094562 2.073737 0.000000 15 H 2.069933 1.089491 2.068879 1.807341 0.000000 16 H 4.400684 4.130495 2.799335 4.626853 4.808423 17 H 6.096681 6.238383 5.073978 6.707669 7.001724 16 17 16 H 0.000000 17 H 2.444060 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3320586 0.7028616 0.5881602 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8908510968 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.20D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.005245 0.039769 -0.004056 Rot= 0.999996 -0.000509 0.000276 0.002694 Ang= -0.32 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(RB3LYP) = -534.262091885 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002773580 -0.010773128 0.001654919 2 6 0.005782818 0.019923631 -0.004534461 3 6 -0.000492986 0.002285882 0.005560421 4 6 -0.000543574 -0.005732924 -0.002520010 5 6 -0.000096730 0.000185355 0.000173534 6 6 -0.000059175 -0.000087974 0.000090376 7 6 -0.000147248 0.000130087 0.000220600 8 6 -0.000364286 -0.001077904 -0.000755291 9 1 0.000048955 -0.000138570 0.000232279 10 1 -0.000051650 0.000035196 0.000003077 11 8 0.000266005 -0.000019797 0.000103340 12 6 -0.000135320 0.000167505 0.000121384 13 8 -0.000022234 0.000101132 -0.000200887 14 1 -0.000049205 -0.000022606 -0.000035994 15 1 0.000042223 -0.000016136 -0.000025825 16 1 0.000133539 -0.000218193 -0.000102906 17 1 -0.001537551 -0.004741554 0.000015442 ------------------------------------------------------------------- Cartesian Forces: Max 0.019923631 RMS 0.003653075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011677405 RMS 0.001859413 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 25 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00144 0.01331 0.01713 0.01990 0.02116 Eigenvalues --- 0.02188 0.02237 0.02411 0.02834 0.02997 Eigenvalues --- 0.04803 0.09007 0.09610 0.09655 0.12262 Eigenvalues --- 0.13541 0.14165 0.15664 0.16337 0.17628 Eigenvalues --- 0.19054 0.21561 0.21898 0.22770 0.23228 Eigenvalues --- 0.27170 0.31407 0.31685 0.32162 0.33668 Eigenvalues --- 0.34702 0.35505 0.35717 0.35790 0.35822 Eigenvalues --- 0.37045 0.40802 0.41826 0.43053 0.45971 Eigenvalues --- 0.47797 0.49723 0.51592 0.933911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12955054D-03 EMin= 1.43611425D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02165421 RMS(Int)= 0.00128580 Iteration 2 RMS(Cart)= 0.00117018 RMS(Int)= 0.00034855 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00034855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034855 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000546 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28863 -0.00071 0.00000 -0.00181 -0.00181 2.28682 R2 2.79068 0.00091 0.00000 0.00411 0.00411 2.79480 R3 2.09891 0.00017 0.00000 -0.00056 -0.00056 2.09835 R4 2.66440 -0.00080 0.00000 -0.00187 -0.00187 2.66252 R5 2.64087 -0.00029 0.00000 -0.00247 -0.00246 2.63840 R6 2.59199 0.00005 0.00000 0.00056 0.00055 2.59254 R7 2.04712 0.00007 0.00000 -0.00005 -0.00005 2.04707 R8 2.62432 0.00036 0.00000 0.00046 0.00045 2.62477 R9 2.59539 -0.00005 0.00000 0.00042 0.00042 2.59581 R10 2.60679 0.00028 0.00000 -0.00009 -0.00009 2.60670 R11 2.58091 0.00021 0.00000 0.00071 0.00071 2.58163 R12 2.63692 0.00001 0.00000 0.00143 0.00143 2.63835 R13 2.04436 0.00000 0.00000 0.00006 0.00006 2.04442 R14 2.04526 0.00006 0.00000 -0.00005 -0.00005 2.04521 R15 2.71522 0.00001 0.00000 -0.00102 -0.00102 2.71420 R16 2.70599 0.00004 0.00000 0.00165 0.00166 2.70765 R17 2.06842 -0.00000 0.00000 -0.00001 -0.00001 2.06841 R18 2.05884 0.00001 0.00000 -0.00002 -0.00002 2.05882 A1 2.17473 0.00145 0.00000 0.00393 0.00208 2.17682 A2 2.09318 -0.00016 0.00000 0.00623 0.00437 2.09755 A3 1.99803 0.00139 0.00000 0.00939 0.00754 2.00556 A4 2.06981 -0.00112 0.00000 -0.00262 -0.00264 2.06717 A5 2.09991 0.00030 0.00000 0.00055 0.00053 2.10044 A6 2.10576 0.00108 0.00000 0.00351 0.00348 2.10924 A7 2.04389 -0.00061 0.00000 -0.00287 -0.00289 2.04101 A8 2.11706 0.00041 0.00000 0.00433 0.00434 2.12140 A9 2.12223 0.00021 0.00000 -0.00146 -0.00146 2.12077 A10 2.12593 0.00012 0.00000 0.00203 0.00202 2.12795 A11 2.24366 -0.00020 0.00000 -0.00233 -0.00233 2.24134 A12 1.91330 0.00008 0.00000 0.00031 0.00031 1.91361 A13 2.13173 0.00002 0.00000 -0.00131 -0.00132 2.13041 A14 1.91671 -0.00011 0.00000 -0.00042 -0.00042 1.91630 A15 2.23438 0.00010 0.00000 0.00181 0.00182 2.23620 A16 2.03808 -0.00019 0.00000 0.00011 0.00011 2.03818 A17 2.11648 0.00015 0.00000 0.00117 0.00117 2.11766 A18 2.12856 0.00004 0.00000 -0.00128 -0.00127 2.12729 A19 2.12015 -0.00037 0.00000 -0.00118 -0.00118 2.11897 A20 2.06485 0.00044 0.00000 0.00424 0.00424 2.06909 A21 2.09818 -0.00007 0.00000 -0.00306 -0.00306 2.09513 A22 1.84896 -0.00006 0.00000 0.00059 0.00059 1.84955 A23 1.87577 0.00018 0.00000 0.00006 0.00006 1.87583 A24 1.90561 -0.00009 0.00000 0.00104 0.00104 1.90666 A25 1.90709 0.00004 0.00000 0.00112 0.00112 1.90821 A26 1.91298 -0.00012 0.00000 -0.00236 -0.00236 1.91062 A27 1.91156 -0.00001 0.00000 -0.00010 -0.00010 1.91146 A28 1.94934 0.00001 0.00000 0.00025 0.00024 1.94958 A29 1.84648 -0.00007 0.00000 -0.00054 -0.00054 1.84593 D1 -2.51328 -0.01168 0.00000 0.00000 0.00000 -2.51328 D2 0.49613 -0.00945 0.00000 0.01258 0.01255 0.50868 D3 0.42871 0.00361 0.00000 0.11261 0.11270 0.54141 D4 -2.84507 0.00583 0.00000 0.12519 0.12524 -2.71983 D5 3.04024 0.00082 0.00000 -0.00055 -0.00056 3.03968 D6 -0.09980 0.00114 0.00000 0.00145 0.00144 -0.09836 D7 0.03129 -0.00135 0.00000 -0.01294 -0.01294 0.01835 D8 -3.10874 -0.00103 0.00000 -0.01094 -0.01094 -3.11968 D9 -3.05429 -0.00079 0.00000 -0.00400 -0.00400 -3.05830 D10 0.08917 -0.00110 0.00000 -0.00469 -0.00469 0.08449 D11 -0.04763 0.00131 0.00000 0.00837 0.00838 -0.03926 D12 3.09583 0.00100 0.00000 0.00768 0.00769 3.10353 D13 -0.00126 0.00065 0.00000 0.00822 0.00821 0.00695 D14 -3.11401 0.00052 0.00000 0.00811 0.00810 -3.10592 D15 3.13877 0.00033 0.00000 0.00623 0.00622 -3.13819 D16 0.02601 0.00021 0.00000 0.00611 0.00611 0.03212 D17 -0.01413 0.00016 0.00000 0.00154 0.00153 -0.01260 D18 -3.12886 -0.00005 0.00000 -0.00173 -0.00173 -3.13059 D19 3.10352 0.00026 0.00000 0.00159 0.00158 3.10510 D20 -0.01121 0.00005 0.00000 -0.00169 -0.00169 -0.01289 D21 -3.03530 0.00001 0.00000 0.00130 0.00130 -3.03400 D22 0.13231 -0.00010 0.00000 0.00117 0.00117 0.13348 D23 -0.00093 -0.00025 0.00000 -0.00642 -0.00642 -0.00735 D24 -3.13075 -0.00034 0.00000 -0.00699 -0.00699 -3.13774 D25 3.10858 0.00000 0.00000 -0.00256 -0.00257 3.10601 D26 -0.02124 -0.00009 0.00000 -0.00314 -0.00313 -0.02437 D27 -0.11462 0.00003 0.00000 0.00128 0.00128 -0.11334 D28 3.05585 -0.00020 0.00000 -0.00217 -0.00217 3.05368 D29 0.03137 -0.00050 0.00000 0.00137 0.00138 0.03275 D30 -3.11213 -0.00019 0.00000 0.00208 0.00209 -3.11005 D31 -3.12209 -0.00041 0.00000 0.00196 0.00197 -3.12012 D32 0.01760 -0.00009 0.00000 0.00267 0.00267 0.02027 D33 0.19422 -0.00007 0.00000 -0.00053 -0.00053 0.19369 D34 -1.87949 0.00003 0.00000 0.00168 0.00168 -1.87781 D35 2.26704 0.00004 0.00000 0.00000 0.00000 2.26705 D36 -0.20035 0.00009 0.00000 -0.00038 -0.00038 -0.20073 D37 1.86861 0.00002 0.00000 -0.00040 -0.00040 1.86822 D38 -2.27031 -0.00005 0.00000 -0.00170 -0.00170 -2.27200 Item Value Threshold Converged? Maximum Force 0.005199 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.160448 0.001800 NO RMS Displacement 0.021676 0.001200 NO Predicted change in Energy=-5.820952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.066965 0.502511 1.592965 2 6 0 0.000872 0.082704 1.208378 3 6 0 1.199155 -0.077953 2.060185 4 6 0 2.463707 0.179990 1.494940 5 6 0 3.542490 0.141982 2.341655 6 6 0 3.405210 -0.145057 3.693691 7 6 0 2.176188 -0.394381 4.268239 8 6 0 1.064487 -0.336327 3.425627 9 1 0 0.071761 -0.494261 3.826728 10 1 0 2.082537 -0.613307 5.323568 11 8 0 4.627741 -0.103379 4.301978 12 6 0 5.587648 0.073197 3.248255 13 8 0 4.862321 0.391792 2.054358 14 1 0 6.138725 -0.861129 3.101983 15 1 0 6.253017 0.898045 3.500988 16 1 0 2.578823 0.401536 0.440841 17 1 0 0.160639 -0.132984 0.130907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210133 0.000000 3 C 2.385484 1.478942 0.000000 4 C 3.546727 2.481359 1.408946 0.000000 5 C 4.683759 3.718991 2.370404 1.371912 0.000000 6 C 4.983246 4.221158 2.745819 2.413833 1.388970 7 C 4.298785 3.784490 2.435205 2.846710 2.422022 8 C 2.933494 2.494605 1.396182 2.439662 2.746684 9 H 2.698138 2.682102 2.136587 3.407823 3.828343 10 H 5.008174 4.663963 3.422957 3.928486 3.404956 11 O 6.335261 5.568923 4.096521 3.555672 2.254071 12 C 6.870820 5.947542 4.548981 3.583925 2.238152 13 O 5.948242 4.944180 3.693167 2.472076 1.373644 14 H 7.487231 6.492289 5.108626 4.143944 2.885267 15 H 7.574901 6.708961 5.345091 4.347263 3.043458 16 H 3.824834 2.708616 2.180749 1.083263 2.146885 17 H 2.012083 1.110401 2.191725 2.694933 4.049683 6 7 8 9 10 6 C 0.000000 7 C 1.379407 0.000000 8 C 2.363774 1.396154 0.000000 9 H 3.354329 2.152562 1.082280 0.000000 10 H 2.150633 1.081858 2.171479 2.509566 0.000000 11 O 1.366138 2.468994 3.676824 4.597348 2.789576 12 C 2.238097 3.591246 4.545124 5.575091 4.130861 13 O 2.258050 3.568564 4.102935 5.184192 4.407398 14 H 2.887037 4.156887 5.111561 6.121103 4.631362 15 H 3.038947 4.345062 5.333872 6.344489 4.795715 16 H 3.400399 3.929959 3.427331 4.307208 5.011709 17 H 4.818798 4.609586 3.422494 3.714500 5.557709 11 12 13 14 15 11 O 0.000000 12 C 1.436291 0.000000 13 O 2.313442 1.432826 0.000000 14 H 2.072980 1.094554 2.072809 0.000000 15 H 2.070255 1.089478 2.069556 1.807474 0.000000 16 H 4.400157 4.128245 2.796051 4.620488 4.807361 17 H 6.111768 6.262012 5.106944 6.715282 7.038291 16 17 16 H 0.000000 17 H 2.495874 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3282772 0.7025248 0.5880875 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7973017025 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.21D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.006700 0.047242 -0.004603 Rot= 0.999997 -0.002376 0.000402 0.001072 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.262677253 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001643907 -0.006621502 0.001528098 2 6 0.002853664 0.007515211 -0.002825015 3 6 -0.001578599 0.004846154 0.002914746 4 6 0.000653546 -0.005313695 -0.001457382 5 6 0.000446428 0.000349403 -0.000262930 6 6 -0.000269776 -0.000195902 -0.000293438 7 6 0.000036849 0.000012427 0.000127471 8 6 -0.000080684 -0.000318592 0.000242155 9 1 -0.000070537 0.000018255 -0.000081648 10 1 0.000028203 0.000087763 -0.000005637 11 8 0.000148822 -0.000018160 0.000300969 12 6 -0.000280741 0.000046821 -0.000534024 13 8 -0.000026027 -0.000100621 0.000309596 14 1 0.000018902 -0.000036926 0.000180361 15 1 -0.000021364 0.000002161 0.000021704 16 1 -0.000158457 -0.000008064 -0.000021151 17 1 -0.000056322 -0.000264734 -0.000143873 ------------------------------------------------------------------- Cartesian Forces: Max 0.007515211 RMS 0.001921381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007550010 RMS 0.001085523 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 25 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.85D-04 DEPred=-5.82D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.5968D+00 5.1597D-01 Trust test= 1.01D+00 RLast= 1.72D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.01318 0.01714 0.01991 0.02118 Eigenvalues --- 0.02190 0.02237 0.02413 0.02839 0.02995 Eigenvalues --- 0.04693 0.09001 0.09613 0.09659 0.12263 Eigenvalues --- 0.13542 0.14182 0.15668 0.16317 0.17628 Eigenvalues --- 0.19111 0.21555 0.21923 0.22780 0.23238 Eigenvalues --- 0.27178 0.31407 0.31669 0.32163 0.33682 Eigenvalues --- 0.34703 0.35506 0.35741 0.35793 0.35822 Eigenvalues --- 0.37052 0.40826 0.41825 0.43056 0.45970 Eigenvalues --- 0.47798 0.49724 0.51591 0.933661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.73055029D-06 EMin= 1.43614553D-03 Quartic linear search produced a step of 0.04772. Iteration 1 RMS(Cart)= 0.00206704 RMS(Int)= 0.00001838 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00001748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001748 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28682 -0.00036 -0.00009 -0.00036 -0.00045 2.28637 R2 2.79480 -0.00004 0.00020 -0.00009 0.00011 2.79490 R3 2.09835 0.00018 -0.00003 0.00056 0.00053 2.09889 R4 2.66252 0.00012 -0.00009 0.00044 0.00035 2.66287 R5 2.63840 0.00009 -0.00012 0.00040 0.00028 2.63869 R6 2.59254 0.00000 0.00003 -0.00005 -0.00002 2.59251 R7 2.04707 0.00000 -0.00000 0.00003 0.00003 2.04710 R8 2.62477 0.00017 0.00002 0.00025 0.00027 2.62505 R9 2.59581 -0.00022 0.00002 -0.00045 -0.00043 2.59538 R10 2.60670 0.00008 -0.00000 0.00003 0.00003 2.60673 R11 2.58163 0.00010 0.00003 0.00039 0.00042 2.58205 R12 2.63835 -0.00004 0.00007 -0.00015 -0.00008 2.63826 R13 2.04442 -0.00003 0.00000 -0.00007 -0.00007 2.04434 R14 2.04521 0.00003 -0.00000 0.00007 0.00007 2.04529 R15 2.71420 0.00002 -0.00005 0.00026 0.00022 2.71441 R16 2.70765 -0.00025 0.00008 -0.00092 -0.00085 2.70680 R17 2.06841 0.00002 -0.00000 0.00005 0.00005 2.06846 R18 2.05882 -0.00001 -0.00000 -0.00001 -0.00001 2.05881 A1 2.17682 0.00004 0.00010 -0.00059 -0.00058 2.17623 A2 2.09755 0.00021 0.00021 0.00023 0.00035 2.09789 A3 2.00556 0.00026 0.00036 0.00040 0.00066 2.00622 A4 2.06717 0.00004 -0.00013 0.00065 0.00052 2.06769 A5 2.10044 -0.00016 0.00003 -0.00070 -0.00068 2.09976 A6 2.10924 0.00033 0.00017 0.00043 0.00060 2.10983 A7 2.04101 -0.00008 -0.00014 0.00027 0.00013 2.04114 A8 2.12140 -0.00012 0.00021 -0.00124 -0.00103 2.12037 A9 2.12077 0.00021 -0.00007 0.00097 0.00090 2.12167 A10 2.12795 -0.00024 0.00010 -0.00109 -0.00099 2.12696 A11 2.24134 0.00021 -0.00011 0.00099 0.00088 2.24221 A12 1.91361 0.00003 0.00001 0.00013 0.00015 1.91375 A13 2.13041 0.00029 -0.00006 0.00112 0.00106 2.13146 A14 1.91630 -0.00005 -0.00002 -0.00008 -0.00010 1.91620 A15 2.23620 -0.00024 0.00009 -0.00109 -0.00100 2.23520 A16 2.03818 -0.00004 0.00001 -0.00017 -0.00017 2.03801 A17 2.11766 -0.00001 0.00006 -0.00027 -0.00022 2.11744 A18 2.12729 0.00005 -0.00006 0.00044 0.00038 2.12767 A19 2.11897 -0.00023 -0.00006 -0.00050 -0.00056 2.11841 A20 2.06909 0.00001 0.00020 -0.00062 -0.00041 2.06868 A21 2.09513 0.00022 -0.00015 0.00112 0.00097 2.09610 A22 1.84955 -0.00016 0.00003 -0.00073 -0.00070 1.84885 A23 1.87583 0.00017 0.00000 0.00054 0.00054 1.87637 A24 1.90666 -0.00020 0.00005 -0.00128 -0.00123 1.90542 A25 1.90821 -0.00006 0.00005 -0.00047 -0.00042 1.90779 A26 1.91062 0.00013 -0.00011 0.00147 0.00136 1.91198 A27 1.91146 -0.00004 -0.00000 -0.00006 -0.00007 1.91139 A28 1.94958 -0.00000 0.00001 -0.00017 -0.00016 1.94942 A29 1.84593 0.00001 -0.00003 -0.00005 -0.00008 1.84586 D1 -2.51328 -0.00755 0.00000 0.00000 0.00000 -2.51328 D2 0.50868 -0.00556 0.00060 0.00357 0.00417 0.51285 D3 0.54141 -0.00077 0.00538 0.00050 0.00589 0.54729 D4 -2.71983 0.00122 0.00598 0.00408 0.01005 -2.70977 D5 3.03968 0.00104 -0.00003 0.00267 0.00265 3.04233 D6 -0.09836 0.00118 0.00007 0.00267 0.00274 -0.09562 D7 0.01835 -0.00093 -0.00062 -0.00084 -0.00146 0.01690 D8 -3.11968 -0.00079 -0.00052 -0.00084 -0.00136 -3.12105 D9 -3.05830 -0.00104 -0.00019 -0.00183 -0.00202 -3.06032 D10 0.08449 -0.00122 -0.00022 -0.00366 -0.00388 0.08061 D11 -0.03926 0.00098 0.00040 0.00184 0.00224 -0.03701 D12 3.10353 0.00080 0.00037 0.00001 0.00038 3.10391 D13 0.00695 0.00041 0.00039 0.00045 0.00084 0.00780 D14 -3.10592 0.00025 0.00039 -0.00099 -0.00060 -3.10652 D15 -3.13819 0.00027 0.00030 0.00045 0.00074 -3.13745 D16 0.03212 0.00011 0.00029 -0.00099 -0.00070 0.03142 D17 -0.01260 0.00011 0.00007 -0.00106 -0.00099 -0.01359 D18 -3.13059 -0.00002 -0.00008 0.00071 0.00063 -3.12997 D19 3.10510 0.00024 0.00008 0.00015 0.00022 3.10532 D20 -0.01289 0.00012 -0.00008 0.00192 0.00184 -0.01105 D21 -3.03400 0.00004 0.00006 0.00036 0.00043 -3.03357 D22 0.13348 -0.00010 0.00006 -0.00092 -0.00086 0.13262 D23 -0.00735 -0.00010 -0.00031 0.00194 0.00163 -0.00572 D24 -3.13774 -0.00023 -0.00033 0.00236 0.00203 -3.13571 D25 3.10601 0.00006 -0.00012 -0.00016 -0.00028 3.10573 D26 -0.02437 -0.00007 -0.00015 0.00027 0.00012 -0.02426 D27 -0.11334 -0.00006 0.00006 -0.00199 -0.00193 -0.11527 D28 3.05368 -0.00021 -0.00010 -0.00012 -0.00022 3.05345 D29 0.03275 -0.00045 0.00007 -0.00233 -0.00226 0.03049 D30 -3.11005 -0.00027 0.00010 -0.00048 -0.00037 -3.11042 D31 -3.12012 -0.00031 0.00009 -0.00276 -0.00267 -3.12278 D32 0.02027 -0.00013 0.00013 -0.00091 -0.00078 0.01949 D33 0.19369 0.00001 -0.00003 0.00147 0.00144 0.19513 D34 -1.87781 -0.00014 0.00008 0.00011 0.00019 -1.87762 D35 2.26705 0.00003 0.00000 0.00144 0.00144 2.26849 D36 -0.20073 0.00004 -0.00002 -0.00039 -0.00041 -0.20114 D37 1.86822 -0.00003 -0.00002 -0.00081 -0.00082 1.86739 D38 -2.27200 0.00003 -0.00008 -0.00010 -0.00018 -2.27219 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.013285 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-3.992108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.066726 0.502442 1.593224 2 6 0 0.000911 0.082930 1.208506 3 6 0 1.199595 -0.075236 2.060315 4 6 0 2.464260 0.182738 1.494879 5 6 0 3.543331 0.143811 2.341164 6 6 0 3.405201 -0.145270 3.692826 7 6 0 2.176334 -0.394545 4.267765 8 6 0 1.064547 -0.336368 3.425349 9 1 0 0.071452 -0.494442 3.825585 10 1 0 2.083202 -0.613096 5.323179 11 8 0 4.627502 -0.103641 4.302079 12 6 0 5.587530 0.072428 3.248226 13 8 0 4.863291 0.392545 2.054614 14 1 0 6.137642 -0.862687 3.103159 15 1 0 6.253696 0.896387 3.501736 16 1 0 2.578082 0.404996 0.440775 17 1 0 0.158509 -0.140014 0.131902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209895 0.000000 3 C 2.384973 1.478999 0.000000 4 C 3.546793 2.481946 1.409130 0.000000 5 C 4.684085 3.719591 2.370645 1.371899 0.000000 6 C 4.982568 4.220558 2.744940 2.413282 1.389115 7 C 4.298278 3.784113 2.434916 2.846938 2.422870 8 C 2.933020 2.494298 1.396333 2.440365 2.747799 9 H 2.696787 2.680940 2.136496 3.408268 3.829467 10 H 5.007897 4.663788 3.422913 3.928668 3.405481 11 O 6.334782 5.568693 4.095957 3.555559 2.254295 12 C 6.870449 5.947342 4.548287 3.583464 2.237545 13 O 5.948954 4.945149 3.693443 2.472382 1.373417 14 H 7.486414 6.491792 5.108025 4.144058 2.885156 15 H 7.575367 6.709540 5.344688 4.347021 3.042922 16 H 3.823906 2.708310 2.180312 1.083277 2.147417 17 H 2.012315 1.110683 2.192449 2.697844 4.051964 6 7 8 9 10 6 C 0.000000 7 C 1.379423 0.000000 8 C 2.363625 1.396109 0.000000 9 H 3.354612 2.153144 1.082318 0.000000 10 H 2.150486 1.081821 2.171634 2.510777 0.000000 11 O 1.366361 2.468608 3.676611 4.597538 2.788486 12 C 2.237772 3.590792 4.544873 5.575105 4.129853 13 O 2.258099 3.568934 4.103741 5.185056 4.407235 14 H 2.885937 4.155409 5.110491 6.120144 4.629176 15 H 3.038995 4.344903 5.334116 6.345031 4.794707 16 H 3.400405 3.930206 3.427549 4.306869 5.011915 17 H 4.818840 4.608879 3.421440 3.711670 5.556762 11 12 13 14 15 11 O 0.000000 12 C 1.436405 0.000000 13 O 2.313632 1.432378 0.000000 14 H 2.072217 1.094581 2.073409 0.000000 15 H 2.070051 1.089473 2.069117 1.807394 0.000000 16 H 4.400966 4.129063 2.797644 4.622313 4.808439 17 H 6.112577 6.263456 5.110324 6.715702 7.041392 16 17 16 H 0.000000 17 H 2.499354 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3285829 0.7025367 0.5880880 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8010424117 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.21D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000508 0.002771 -0.000258 Rot= 1.000000 -0.000211 0.000010 -0.000023 Ang= -0.02 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(RB3LYP) = -534.262681642 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001893897 -0.006330087 0.001543450 2 6 0.002963191 0.006910935 -0.002898130 3 6 -0.001425633 0.004649260 0.002871158 4 6 0.000434708 -0.005252130 -0.001489343 5 6 0.000134736 0.000067216 -0.000082061 6 6 -0.000151210 0.000012190 -0.000038517 7 6 0.000078114 -0.000011269 0.000003192 8 6 -0.000070206 -0.000001116 0.000034047 9 1 -0.000011284 -0.000002001 -0.000036329 10 1 0.000024122 0.000014446 0.000001234 11 8 0.000016397 -0.000006892 0.000058017 12 6 -0.000006926 0.000022900 -0.000122001 13 8 -0.000050409 -0.000063697 0.000186264 14 1 0.000021703 -0.000003901 -0.000003931 15 1 0.000007182 -0.000001581 -0.000000080 16 1 -0.000073207 0.000005278 -0.000000515 17 1 0.000002618 -0.000009551 -0.000026455 ------------------------------------------------------------------- Cartesian Forces: Max 0.006910935 RMS 0.001841775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007331191 RMS 0.001049175 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 25 out of 41 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 1 2 3 DE= -4.39D-06 DEPred=-3.99D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.5968D+00 4.7261D-02 Trust test= 1.10D+00 RLast= 1.58D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.01343 0.01713 0.01991 0.02127 Eigenvalues --- 0.02192 0.02233 0.02433 0.02839 0.02996 Eigenvalues --- 0.04631 0.09001 0.09636 0.09689 0.12287 Eigenvalues --- 0.13521 0.13640 0.15529 0.16156 0.17683 Eigenvalues --- 0.18946 0.21213 0.21914 0.22400 0.22964 Eigenvalues --- 0.27064 0.31327 0.31739 0.31957 0.33729 Eigenvalues --- 0.34706 0.35504 0.35672 0.35808 0.35824 Eigenvalues --- 0.37049 0.40668 0.41825 0.43125 0.46046 Eigenvalues --- 0.47948 0.49758 0.51589 0.932641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.89137251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02446 -0.02446 Iteration 1 RMS(Cart)= 0.00029860 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28637 -0.00003 -0.00001 -0.00005 -0.00006 2.28631 R2 2.79490 -0.00001 0.00000 0.00001 0.00002 2.79492 R3 2.09889 0.00003 0.00001 0.00009 0.00010 2.09899 R4 2.66287 -0.00005 0.00001 -0.00001 0.00000 2.66287 R5 2.63869 -0.00005 0.00001 0.00000 0.00001 2.63869 R6 2.59251 0.00003 -0.00000 0.00003 0.00003 2.59255 R7 2.04710 -0.00001 0.00000 -0.00001 -0.00001 2.04709 R8 2.62505 0.00005 0.00001 0.00005 0.00006 2.62510 R9 2.59538 -0.00009 -0.00001 -0.00025 -0.00026 2.59512 R10 2.60673 -0.00001 0.00000 -0.00016 -0.00016 2.60657 R11 2.58205 0.00006 0.00001 0.00020 0.00021 2.58225 R12 2.63826 0.00003 -0.00000 0.00009 0.00009 2.63835 R13 2.04434 -0.00000 -0.00000 -0.00001 -0.00001 2.04433 R14 2.04529 -0.00000 0.00000 -0.00001 -0.00001 2.04527 R15 2.71441 0.00004 0.00001 0.00013 0.00013 2.71454 R16 2.70680 -0.00010 -0.00002 -0.00035 -0.00037 2.70643 R17 2.06846 0.00001 0.00000 0.00004 0.00004 2.06850 R18 2.05881 0.00000 -0.00000 0.00003 0.00003 2.05884 A1 2.17623 0.00013 -0.00001 -0.00014 -0.00015 2.17608 A2 2.09789 0.00016 0.00001 0.00005 0.00006 2.09795 A3 2.00622 0.00016 0.00002 0.00010 0.00012 2.00634 A4 2.06769 0.00003 0.00001 0.00008 0.00009 2.06778 A5 2.09976 -0.00007 -0.00002 -0.00027 -0.00028 2.09948 A6 2.10983 0.00024 0.00001 0.00017 0.00018 2.11002 A7 2.04114 -0.00010 0.00000 0.00004 0.00004 2.04118 A8 2.12037 -0.00002 -0.00003 -0.00055 -0.00057 2.11979 A9 2.12167 0.00012 0.00002 0.00051 0.00053 2.12220 A10 2.12696 -0.00006 -0.00002 -0.00028 -0.00031 2.12665 A11 2.24221 0.00008 0.00002 0.00038 0.00040 2.24261 A12 1.91375 -0.00002 0.00000 -0.00009 -0.00009 1.91366 A13 2.13146 0.00009 0.00003 0.00030 0.00032 2.13178 A14 1.91620 -0.00003 -0.00000 -0.00005 -0.00005 1.91615 A15 2.23520 -0.00006 -0.00002 -0.00024 -0.00026 2.23494 A16 2.03801 -0.00001 -0.00000 -0.00004 -0.00004 2.03797 A17 2.11744 -0.00002 -0.00001 -0.00016 -0.00017 2.11727 A18 2.12767 0.00003 0.00001 0.00020 0.00021 2.12788 A19 2.11841 -0.00014 -0.00001 -0.00018 -0.00020 2.11821 A20 2.06868 0.00003 -0.00001 -0.00018 -0.00019 2.06849 A21 2.09610 0.00011 0.00002 0.00036 0.00039 2.09649 A22 1.84885 -0.00001 -0.00002 0.00001 -0.00001 1.84884 A23 1.87637 -0.00002 0.00001 -0.00008 -0.00007 1.87630 A24 1.90542 -0.00001 -0.00003 0.00014 0.00011 1.90553 A25 1.90779 0.00002 -0.00001 -0.00000 -0.00001 1.90778 A26 1.91198 -0.00001 0.00003 0.00008 0.00011 1.91209 A27 1.91139 0.00002 -0.00000 0.00002 0.00001 1.91140 A28 1.94942 -0.00001 -0.00000 -0.00014 -0.00015 1.94927 A29 1.84586 0.00009 -0.00000 0.00034 0.00034 1.84619 D1 -2.51328 -0.00733 0.00000 0.00000 -0.00000 -2.51328 D2 0.51285 -0.00541 0.00010 -0.00017 -0.00007 0.51278 D3 0.54729 -0.00096 0.00014 0.00019 0.00034 0.54763 D4 -2.70977 0.00096 0.00025 0.00003 0.00027 -2.70950 D5 3.04233 0.00101 0.00006 -0.00027 -0.00020 3.04212 D6 -0.09562 0.00115 0.00007 0.00006 0.00013 -0.09549 D7 0.01690 -0.00090 -0.00004 -0.00007 -0.00010 0.01679 D8 -3.12105 -0.00075 -0.00003 0.00026 0.00023 -3.12082 D9 -3.06032 -0.00103 -0.00005 0.00015 0.00010 -3.06022 D10 0.08061 -0.00116 -0.00009 0.00028 0.00018 0.08079 D11 -0.03701 0.00092 0.00005 -0.00003 0.00003 -0.03699 D12 3.10391 0.00079 0.00001 0.00010 0.00011 3.10402 D13 0.00780 0.00039 0.00002 0.00012 0.00014 0.00794 D14 -3.10652 0.00028 -0.00001 -0.00019 -0.00020 -3.10672 D15 -3.13745 0.00025 0.00002 -0.00021 -0.00019 -3.13764 D16 0.03142 0.00013 -0.00002 -0.00052 -0.00053 0.03089 D17 -0.01359 0.00013 -0.00002 -0.00007 -0.00010 -0.01369 D18 -3.12997 -0.00005 0.00002 -0.00037 -0.00035 -3.13032 D19 3.10532 0.00023 0.00001 0.00019 0.00019 3.10552 D20 -0.01105 0.00005 0.00005 -0.00011 -0.00006 -0.01111 D21 -3.03357 0.00005 0.00001 0.00005 0.00006 -3.03351 D22 0.13262 -0.00005 -0.00002 -0.00022 -0.00024 0.13238 D23 -0.00572 -0.00014 0.00004 -0.00003 0.00001 -0.00571 D24 -3.13571 -0.00028 0.00005 0.00020 0.00025 -3.13545 D25 3.10573 0.00007 -0.00001 0.00033 0.00032 3.10605 D26 -0.02426 -0.00007 0.00000 0.00056 0.00056 -0.02369 D27 -0.11527 -0.00001 -0.00005 0.00042 0.00037 -0.11489 D28 3.05345 -0.00020 -0.00001 0.00009 0.00009 3.05354 D29 0.03049 -0.00038 -0.00006 0.00007 0.00002 0.03051 D30 -3.11042 -0.00025 -0.00001 -0.00006 -0.00007 -3.11049 D31 -3.12278 -0.00024 -0.00007 -0.00016 -0.00023 -3.12301 D32 0.01949 -0.00012 -0.00002 -0.00029 -0.00031 0.01918 D33 0.19513 -0.00003 0.00004 -0.00057 -0.00054 0.19460 D34 -1.87762 -0.00001 0.00000 -0.00069 -0.00069 -1.87831 D35 2.26849 -0.00000 0.00004 -0.00060 -0.00057 2.26792 D36 -0.20114 0.00005 -0.00001 0.00047 0.00046 -0.20068 D37 1.86739 0.00002 -0.00002 0.00063 0.00061 1.86801 D38 -2.27219 0.00002 -0.00000 0.00051 0.00051 -2.27168 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-2.005996D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2099 -DE/DX = 0.0 ! ! R2 R(2,3) 1.479 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4091 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3963 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3719 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0833 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3891 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3734 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.3794 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3664 -DE/DX = 0.0001 ! ! R12 R(7,8) 1.3961 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4364 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4324 -DE/DX = -0.0001 ! ! R17 R(12,14) 1.0946 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0895 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.689 -DE/DX = 0.0001 ! ! A2 A(1,2,17) 120.2005 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 114.9482 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 118.47 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.3075 -DE/DX = -0.0001 ! ! A6 A(4,3,8) 120.8845 -DE/DX = 0.0002 ! ! A7 A(3,4,5) 116.9486 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.4881 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.563 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 121.8658 -DE/DX = -0.0001 ! ! A11 A(4,5,13) 128.4693 -DE/DX = 0.0001 ! ! A12 A(6,5,13) 109.6498 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.1238 -DE/DX = 0.0001 ! ! A14 A(5,6,11) 109.7903 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.0675 -DE/DX = -0.0001 ! ! A16 A(6,7,8) 116.7696 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.3203 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.9066 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3759 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 118.5264 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.0977 -DE/DX = 0.0001 ! ! A22 A(6,11,12) 105.9311 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5078 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1728 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3085 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.5483 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5145 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6937 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.7597 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -144.0001 -DE/DX = -0.0073 ! ! D2 D(1,2,3,8) 29.3839 -DE/DX = -0.0054 ! ! D3 D(17,2,3,4) 31.3575 -DE/DX = -0.001 ! ! D4 D(17,2,3,8) -155.2585 -DE/DX = 0.001 ! ! D5 D(2,3,4,5) 174.3124 -DE/DX = 0.001 ! ! D6 D(2,3,4,16) -5.4784 -DE/DX = 0.0012 ! ! D7 D(8,3,4,5) 0.9681 -DE/DX = -0.0009 ! ! D8 D(8,3,4,16) -178.8227 -DE/DX = -0.0008 ! ! D9 D(2,3,8,7) -175.3432 -DE/DX = -0.001 ! ! D10 D(2,3,8,9) 4.6184 -DE/DX = -0.0012 ! ! D11 D(4,3,8,7) -2.1207 -DE/DX = 0.0009 ! ! D12 D(4,3,8,9) 177.8408 -DE/DX = 0.0008 ! ! D13 D(3,4,5,6) 0.4467 -DE/DX = 0.0004 ! ! D14 D(3,4,5,13) -177.9904 -DE/DX = 0.0003 ! ! D15 D(16,4,5,6) -179.7627 -DE/DX = 0.0002 ! ! D16 D(16,4,5,13) 1.8002 -DE/DX = 0.0001 ! ! D17 D(4,5,6,7) -0.7787 -DE/DX = 0.0001 ! ! D18 D(4,5,6,11) -179.3338 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 177.922 -DE/DX = 0.0002 ! ! D20 D(13,5,6,11) -0.6331 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -173.8108 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.5986 -DE/DX = -0.0001 ! ! D23 D(5,6,7,8) -0.3278 -DE/DX = -0.0001 ! ! D24 D(5,6,7,10) -179.6628 -DE/DX = -0.0003 ! ! D25 D(11,6,7,8) 177.9452 -DE/DX = 0.0001 ! ! D26 D(11,6,7,10) -1.3897 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -6.6043 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.95 -DE/DX = -0.0002 ! ! D29 D(6,7,8,3) 1.7469 -DE/DX = -0.0004 ! ! D30 D(6,7,8,9) -178.214 -DE/DX = -0.0003 ! ! D31 D(10,7,8,3) -178.9223 -DE/DX = -0.0002 ! ! D32 D(10,7,8,9) 1.1167 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 11.1803 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -107.5796 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 129.9748 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -11.5246 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 106.9937 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.1866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01640711 RMS(Int)= 0.01112874 Iteration 2 RMS(Cart)= 0.00052637 RMS(Int)= 0.01111377 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.01111377 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01111377 Iteration 1 RMS(Cart)= 0.00698052 RMS(Int)= 0.00473723 Iteration 2 RMS(Cart)= 0.00297933 RMS(Int)= 0.00528471 Iteration 3 RMS(Cart)= 0.00127206 RMS(Int)= 0.00579777 Iteration 4 RMS(Cart)= 0.00054329 RMS(Int)= 0.00605411 Iteration 5 RMS(Cart)= 0.00023207 RMS(Int)= 0.00616937 Iteration 6 RMS(Cart)= 0.00009914 RMS(Int)= 0.00621959 Iteration 7 RMS(Cart)= 0.00004235 RMS(Int)= 0.00624122 Iteration 8 RMS(Cart)= 0.00001809 RMS(Int)= 0.00625049 Iteration 9 RMS(Cart)= 0.00000773 RMS(Int)= 0.00625446 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00625615 Iteration 11 RMS(Cart)= 0.00000141 RMS(Int)= 0.00625688 Iteration 12 RMS(Cart)= 0.00000060 RMS(Int)= 0.00625719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.021282 0.613241 1.576054 2 6 0 -0.005539 0.063695 1.213424 3 6 0 1.195827 -0.111123 2.058199 4 6 0 2.458828 0.165270 1.496179 5 6 0 3.538968 0.136426 2.341453 6 6 0 3.404318 -0.150974 3.693202 7 6 0 2.177807 -0.405128 4.269329 8 6 0 1.065270 -0.357419 3.427085 9 1 0 0.073260 -0.515032 3.830168 10 1 0 2.086343 -0.616717 5.326300 11 8 0 4.626523 -0.098046 4.301909 12 6 0 5.584420 0.084733 3.247289 13 8 0 4.856389 0.396865 2.054006 14 1 0 6.143299 -0.845342 3.103139 15 1 0 6.243032 0.915205 3.499370 16 1 0 2.570121 0.391476 0.442646 17 1 0 0.150774 -0.154153 0.135532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210469 0.000000 3 C 2.381751 1.479015 0.000000 4 C 3.509733 2.482614 1.409763 0.000000 5 C 4.648555 3.720385 2.373146 1.371868 0.000000 6 C 4.965106 4.221671 2.748137 2.412649 1.388509 7 C 4.304064 3.784884 2.437174 2.845116 2.421311 8 C 2.953337 2.494848 1.396982 2.437952 2.746208 9 H 2.748099 2.681135 2.136158 3.406061 3.827767 10 H 5.023393 4.664192 3.424782 3.926841 3.403918 11 O 6.311412 5.569641 4.099279 3.555328 2.254139 12 C 6.834299 5.948503 4.551049 3.583601 2.237652 13 O 5.901040 4.945293 3.695644 2.472469 1.373336 14 H 7.469316 6.496582 5.109644 4.144754 2.885581 15 H 7.520677 6.707850 5.348327 4.346881 3.042899 16 H 3.772528 2.708424 2.179748 1.083275 2.146900 17 H 2.009406 1.110739 2.188752 2.698241 4.053440 6 7 8 9 10 6 C 0.000000 7 C 1.378712 0.000000 8 C 2.363172 1.396204 0.000000 9 H 3.353691 2.152686 1.082313 0.000000 10 H 2.149647 1.081815 2.171829 2.510230 0.000000 11 O 1.366423 2.468111 3.676291 4.596588 2.787635 12 C 2.237687 3.590201 4.544287 5.574258 4.129269 13 O 2.257345 3.567303 4.102057 5.183110 4.405498 14 H 2.886579 4.156792 5.111691 6.122340 4.631804 15 H 3.038520 4.343060 5.332355 6.342010 4.791922 16 H 3.399449 3.928357 3.425244 4.304808 5.010047 17 H 4.821056 4.610870 3.422272 3.713028 5.559179 11 12 13 14 15 11 O 0.000000 12 C 1.436384 0.000000 13 O 2.313189 1.432265 0.000000 14 H 2.072706 1.094607 2.073620 0.000000 15 H 2.069745 1.089494 2.068945 1.807338 0.000000 16 H 4.400265 4.128694 2.797057 4.623369 4.807091 17 H 6.115078 6.266148 5.111455 6.722707 7.040919 16 17 16 H 0.000000 17 H 2.499054 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2888863 0.7054151 0.5913522 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.9550127816 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.22D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.008877 0.037418 -0.007398 Rot= 0.999996 -0.000353 0.000531 0.002673 Ang= -0.31 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(RB3LYP) = -534.259873467 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004200204 -0.011451260 0.003136084 2 6 0.008362438 0.020253819 -0.007796203 3 6 -0.000961000 0.003538589 0.007594250 4 6 -0.000652978 -0.006679501 -0.003154795 5 6 -0.000052164 0.000154829 0.000156585 6 6 -0.000114240 -0.000100241 0.000111670 7 6 -0.000144799 0.000117840 0.000256152 8 6 -0.000424705 -0.001081630 -0.000854435 9 1 0.000047316 -0.000176781 0.000255041 10 1 -0.000048258 0.000047155 0.000008832 11 8 0.000316672 -0.000022003 0.000139569 12 6 -0.000157577 0.000174507 0.000088840 13 8 -0.000054204 0.000064800 -0.000190043 14 1 -0.000043901 -0.000026540 -0.000033463 15 1 0.000044868 -0.000014463 -0.000028164 16 1 0.000120467 -0.000181896 -0.000107166 17 1 -0.002037733 -0.004617225 0.000417244 ------------------------------------------------------------------- Cartesian Forces: Max 0.020253819 RMS 0.004091976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013203621 RMS 0.002070453 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 26 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00144 0.01360 0.01713 0.01990 0.02128 Eigenvalues --- 0.02192 0.02233 0.02433 0.02840 0.02996 Eigenvalues --- 0.04670 0.09003 0.09637 0.09688 0.12285 Eigenvalues --- 0.13514 0.13640 0.15522 0.16154 0.17616 Eigenvalues --- 0.18936 0.21201 0.21874 0.22395 0.22960 Eigenvalues --- 0.27051 0.31323 0.31741 0.31957 0.33728 Eigenvalues --- 0.34706 0.35504 0.35671 0.35808 0.35823 Eigenvalues --- 0.37051 0.40667 0.41815 0.43121 0.46043 Eigenvalues --- 0.47946 0.49755 0.51587 0.932621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18215345D-03 EMin= 1.43723025D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02243658 RMS(Int)= 0.00136499 Iteration 2 RMS(Cart)= 0.00123094 RMS(Int)= 0.00036996 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00036995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036995 Iteration 1 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000628 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28746 -0.00073 0.00000 -0.00239 -0.00239 2.28507 R2 2.79493 0.00119 0.00000 0.00502 0.00502 2.79995 R3 2.09899 0.00021 0.00000 0.00056 0.00056 2.09956 R4 2.66407 -0.00096 0.00000 -0.00191 -0.00191 2.66216 R5 2.63991 -0.00036 0.00000 -0.00249 -0.00248 2.63743 R6 2.59245 0.00007 0.00000 0.00082 0.00082 2.59328 R7 2.04709 0.00008 0.00000 -0.00007 -0.00007 2.04702 R8 2.62390 0.00045 0.00000 0.00113 0.00113 2.62503 R9 2.59523 -0.00010 0.00000 -0.00171 -0.00171 2.59352 R10 2.60539 0.00033 0.00000 -0.00127 -0.00127 2.60412 R11 2.58216 0.00026 0.00000 0.00260 0.00260 2.58476 R12 2.63844 0.00003 0.00000 0.00222 0.00222 2.64066 R13 2.04433 0.00000 0.00000 -0.00008 -0.00008 2.04426 R14 2.04527 0.00008 0.00000 -0.00006 -0.00006 2.04522 R15 2.71437 0.00003 0.00000 0.00024 0.00024 2.71461 R16 2.70659 0.00002 0.00000 -0.00164 -0.00163 2.70495 R17 2.06851 0.00000 0.00000 0.00036 0.00036 2.06887 R18 2.05885 0.00001 0.00000 0.00018 0.00018 2.05902 A1 2.17021 0.00172 0.00000 0.00341 0.00144 2.17165 A2 2.09191 -0.00018 0.00000 0.00677 0.00480 2.09671 A3 2.00071 0.00163 0.00000 0.01169 0.00973 2.01044 A4 2.06785 -0.00144 0.00000 -0.00317 -0.00320 2.06465 A5 2.09973 0.00046 0.00000 -0.00065 -0.00067 2.09906 A6 2.10475 0.00134 0.00000 0.00567 0.00564 2.11039 A7 2.04387 -0.00075 0.00000 -0.00271 -0.00272 2.04115 A8 2.11846 0.00046 0.00000 -0.00066 -0.00066 2.11781 A9 2.12085 0.00029 0.00000 0.00337 0.00337 2.12421 A10 2.12685 0.00013 0.00000 -0.00082 -0.00083 2.12601 A11 2.24253 -0.00022 0.00000 0.00121 0.00122 2.24374 A12 1.91351 0.00009 0.00000 -0.00032 -0.00032 1.91319 A13 2.13085 0.00005 0.00000 0.00175 0.00174 2.13259 A14 1.91657 -0.00015 0.00000 -0.00092 -0.00092 1.91565 A15 2.23534 0.00010 0.00000 -0.00070 -0.00070 2.23465 A16 2.03811 -0.00022 0.00000 -0.00036 -0.00037 2.03774 A17 2.11711 0.00016 0.00000 -0.00020 -0.00020 2.11691 A18 2.12786 0.00006 0.00000 0.00055 0.00055 2.12842 A19 2.12077 -0.00048 0.00000 -0.00320 -0.00320 2.11757 A20 2.06720 0.00052 0.00000 0.00293 0.00293 2.07013 A21 2.09521 -0.00004 0.00000 0.00027 0.00027 2.09548 A22 1.84871 -0.00008 0.00000 0.00004 0.00004 1.84874 A23 1.87597 0.00021 0.00000 -0.00028 -0.00028 1.87569 A24 1.90610 -0.00010 0.00000 0.00125 0.00125 1.90735 A25 1.90737 0.00004 0.00000 0.00085 0.00085 1.90822 A26 1.91238 -0.00013 0.00000 -0.00086 -0.00086 1.91153 A27 1.91126 -0.00002 0.00000 -0.00007 -0.00008 1.91119 A28 1.94927 0.00001 0.00000 -0.00085 -0.00085 1.94841 A29 1.84617 -0.00005 0.00000 0.00195 0.00194 1.84811 D1 -2.35620 -0.01320 0.00000 0.00000 0.00000 -2.35620 D2 0.62852 -0.01052 0.00000 0.01380 0.01375 0.64227 D3 0.56871 0.00343 0.00000 0.11576 0.11587 0.68459 D4 -2.72976 0.00611 0.00000 0.12957 0.12963 -2.60013 D5 3.02022 0.00111 0.00000 0.00100 0.00099 3.02121 D6 -0.12029 0.00143 0.00000 0.00477 0.00475 -0.11554 D7 0.03598 -0.00150 0.00000 -0.01226 -0.01226 0.02372 D8 -3.10454 -0.00118 0.00000 -0.00848 -0.00850 -3.11304 D9 -3.03804 -0.00101 0.00000 -0.00496 -0.00497 -3.04301 D10 0.10570 -0.00133 0.00000 -0.00464 -0.00464 0.10106 D11 -0.05668 0.00148 0.00000 0.00833 0.00833 -0.04834 D12 3.08707 0.00116 0.00000 0.00864 0.00866 3.09573 D13 -0.00038 0.00070 0.00000 0.00811 0.00809 0.00770 D14 -3.11272 0.00055 0.00000 0.00479 0.00477 -3.10795 D15 3.14013 0.00039 0.00000 0.00433 0.00431 -3.13875 D16 0.02779 0.00023 0.00000 0.00101 0.00099 0.02879 D17 -0.01652 0.00020 0.00000 0.00052 0.00051 -0.01600 D18 -3.12939 -0.00006 0.00000 -0.00392 -0.00392 -3.13332 D19 3.10076 0.00032 0.00000 0.00330 0.00329 3.10405 D20 -0.01212 0.00006 0.00000 -0.00114 -0.00115 -0.01326 D21 -3.03428 0.00002 0.00000 0.00274 0.00274 -3.03154 D22 0.13369 -0.00012 0.00000 -0.00024 -0.00024 0.13346 D23 -0.00264 -0.00027 0.00000 -0.00486 -0.00486 -0.00749 D24 -3.12939 -0.00041 0.00000 -0.00381 -0.00380 -3.13319 D25 3.10463 0.00003 0.00000 0.00046 0.00046 3.10509 D26 -0.02211 -0.00010 0.00000 0.00151 0.00151 -0.02061 D27 -0.11466 0.00002 0.00000 0.00218 0.00218 -0.11248 D28 3.05784 -0.00025 0.00000 -0.00266 -0.00264 3.05520 D29 0.03872 -0.00060 0.00000 0.00027 0.00029 0.03900 D30 -3.10506 -0.00027 0.00000 -0.00005 -0.00004 -3.10510 D31 -3.11782 -0.00046 0.00000 -0.00079 -0.00078 -3.11860 D32 0.02159 -0.00014 0.00000 -0.00111 -0.00111 0.02048 D33 0.19512 -0.00007 0.00000 -0.00240 -0.00240 0.19271 D34 -1.87827 0.00002 0.00000 -0.00191 -0.00191 -1.88018 D35 2.26786 0.00005 0.00000 -0.00219 -0.00219 2.26568 D36 -0.20181 0.00010 0.00000 0.00150 0.00150 -0.20031 D37 1.86754 0.00003 0.00000 0.00236 0.00236 1.86990 D38 -2.27205 -0.00005 0.00000 0.00069 0.00069 -2.27136 Item Value Threshold Converged? Maximum Force 0.005246 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.160520 0.001800 NO RMS Displacement 0.022471 0.001200 NO Predicted change in Energy=-6.092801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.014278 0.640457 1.567676 2 6 0 -0.000538 0.087064 1.209535 3 6 0 1.200476 -0.092575 2.058445 4 6 0 2.462942 0.178746 1.495287 5 6 0 3.542050 0.145118 2.342405 6 6 0 3.404172 -0.151417 3.692467 7 6 0 2.178105 -0.410782 4.265606 8 6 0 1.064950 -0.353167 3.422854 9 1 0 0.072608 -0.514359 3.823613 10 1 0 2.086637 -0.632627 5.320429 11 8 0 4.627308 -0.106445 4.303028 12 6 0 5.586425 0.083593 3.250630 13 8 0 4.859810 0.404405 2.059826 14 1 0 6.145566 -0.845354 3.098959 15 1 0 6.245752 0.911777 3.508701 16 1 0 2.572714 0.407641 0.442216 17 1 0 0.113660 -0.239096 0.153608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209206 0.000000 3 C 2.383973 1.481672 0.000000 4 C 3.508487 2.481691 1.408752 0.000000 5 C 4.648192 3.719770 2.370675 1.372302 0.000000 6 C 4.966337 4.220648 2.744042 2.412991 1.389105 7 C 4.309900 3.786014 2.434866 2.846637 2.422410 8 C 2.958406 2.495565 1.395667 2.439842 2.748032 9 H 2.757567 2.683368 2.136774 3.408107 3.829610 10 H 5.031856 4.666230 3.423080 3.928313 3.404665 11 O 6.314072 5.569928 4.096526 3.556575 2.255019 12 C 6.834597 5.948128 4.548504 3.584192 2.237885 13 O 5.899393 4.944358 3.692928 2.472772 1.372433 14 H 7.471000 6.497224 5.109135 4.145150 2.886470 15 H 7.519922 6.706895 5.344789 4.347508 3.042699 16 H 3.766614 2.704288 2.178406 1.083237 2.149244 17 H 2.011329 1.111037 2.197963 2.737484 4.085622 6 7 8 9 10 6 C 0.000000 7 C 1.378041 0.000000 8 C 2.363335 1.397378 0.000000 9 H 3.353840 2.153881 1.082282 0.000000 10 H 2.148888 1.081774 2.173185 2.512122 0.000000 11 O 1.367797 2.468322 3.677767 4.597991 2.786931 12 C 2.238901 3.590435 4.545784 5.575664 4.128626 13 O 2.256842 3.566725 4.102770 5.183857 4.404254 14 H 2.889471 4.158204 5.114667 6.124990 4.631964 15 H 3.039528 4.343710 5.333682 6.343559 4.792263 16 H 3.401177 3.929865 3.425841 4.305167 5.011526 17 H 4.833082 4.604339 3.406748 3.680542 5.544686 11 12 13 14 15 11 O 0.000000 12 C 1.436510 0.000000 13 O 2.312354 1.431400 0.000000 14 H 2.073856 1.094800 2.072406 0.000000 15 H 2.070530 1.089588 2.068212 1.807052 0.000000 16 H 4.403580 4.132148 2.801335 4.625317 4.811309 17 H 6.132561 6.296573 5.154968 6.739921 7.084046 16 17 16 H 0.000000 17 H 2.559006 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2867890 0.7050588 0.5912945 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8811995292 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.23D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.010576 0.045648 -0.007835 Rot= 0.999997 -0.002315 0.000640 0.001043 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.260488633 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002888228 -0.007166618 0.002584040 2 6 0.004426238 0.007828023 -0.005027432 3 6 -0.001996016 0.006015062 0.004443253 4 6 0.000356143 -0.006010865 -0.002151320 5 6 -0.000334910 -0.000217695 0.000399111 6 6 0.000756060 -0.000189243 0.000079335 7 6 -0.000518186 0.000092392 -0.000001399 8 6 0.000220100 -0.000373380 -0.000147973 9 1 0.000045352 0.000033521 0.000192970 10 1 -0.000102941 -0.000034388 0.000009214 11 8 0.000002538 0.000026791 -0.000186479 12 6 -0.000176414 -0.000040043 0.000381687 13 8 0.000143805 0.000277994 -0.000968644 14 1 -0.000132539 -0.000010358 0.000144760 15 1 -0.000033997 -0.000003266 0.000042798 16 1 0.000336290 -0.000022707 0.000015980 17 1 -0.000103295 -0.000205221 0.000190099 ------------------------------------------------------------------- Cartesian Forces: Max 0.007828023 RMS 0.002327514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008872446 RMS 0.001278755 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 26 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.15D-04 DEPred=-6.09D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.5968D+00 5.3120D-01 Trust test= 1.01D+00 RLast= 1.77D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.01322 0.01713 0.01995 0.02118 Eigenvalues --- 0.02195 0.02233 0.02432 0.02845 0.02993 Eigenvalues --- 0.04658 0.09000 0.09635 0.09690 0.12285 Eigenvalues --- 0.13538 0.13608 0.15526 0.16166 0.17655 Eigenvalues --- 0.18949 0.21250 0.21811 0.22408 0.22975 Eigenvalues --- 0.27035 0.31367 0.31703 0.31957 0.33741 Eigenvalues --- 0.34707 0.35504 0.35673 0.35809 0.35824 Eigenvalues --- 0.37046 0.40656 0.41820 0.43166 0.46042 Eigenvalues --- 0.47954 0.49757 0.51586 0.932571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42556080D-05 EMin= 1.43819674D-03 Quartic linear search produced a step of 0.05453. Iteration 1 RMS(Cart)= 0.00344508 RMS(Int)= 0.00002501 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00002146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002146 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28507 -0.00009 -0.00013 -0.00003 -0.00016 2.28491 R2 2.79995 0.00018 0.00027 0.00038 0.00066 2.80061 R3 2.09956 -0.00013 0.00003 -0.00046 -0.00043 2.09913 R4 2.66216 0.00009 -0.00010 0.00027 0.00017 2.66233 R5 2.63743 -0.00005 -0.00014 0.00011 -0.00003 2.63740 R6 2.59328 -0.00012 0.00004 -0.00011 -0.00007 2.59321 R7 2.04702 0.00001 -0.00000 -0.00003 -0.00003 2.04699 R8 2.62503 0.00011 0.00006 -0.00018 -0.00012 2.62490 R9 2.59352 0.00021 -0.00009 0.00086 0.00077 2.59429 R10 2.60412 0.00044 -0.00007 0.00096 0.00089 2.60501 R11 2.58476 -0.00032 0.00014 -0.00094 -0.00080 2.58396 R12 2.64066 -0.00025 0.00012 -0.00065 -0.00053 2.64013 R13 2.04426 0.00002 -0.00000 0.00009 0.00008 2.04434 R14 2.04522 0.00002 -0.00000 0.00003 0.00003 2.04524 R15 2.71461 -0.00022 0.00001 -0.00069 -0.00067 2.71394 R16 2.70495 0.00043 -0.00009 0.00166 0.00157 2.70653 R17 2.06887 -0.00008 0.00002 -0.00024 -0.00022 2.06865 R18 2.05902 -0.00001 0.00001 -0.00016 -0.00015 2.05888 A1 2.17165 0.00031 0.00008 0.00032 0.00028 2.17193 A2 2.09671 0.00019 0.00026 0.00002 0.00016 2.09688 A3 2.01044 0.00020 0.00053 -0.00029 0.00012 2.01056 A4 2.06465 0.00000 -0.00017 0.00124 0.00105 2.06570 A5 2.09906 0.00004 -0.00004 0.00006 0.00000 2.09906 A6 2.11039 0.00027 0.00031 -0.00028 0.00002 2.11041 A7 2.04115 -0.00021 -0.00015 -0.00037 -0.00052 2.04064 A8 2.11781 0.00044 -0.00004 0.00269 0.00265 2.12046 A9 2.12421 -0.00023 0.00018 -0.00231 -0.00213 2.12209 A10 2.12601 0.00015 -0.00005 0.00105 0.00101 2.12702 A11 2.24374 -0.00037 0.00007 -0.00193 -0.00186 2.24188 A12 1.91319 0.00022 -0.00002 0.00085 0.00084 1.91403 A13 2.13259 -0.00013 0.00009 -0.00103 -0.00094 2.13166 A14 1.91565 0.00003 -0.00005 0.00012 0.00007 1.91572 A15 2.23465 0.00010 -0.00004 0.00085 0.00081 2.23546 A16 2.03774 0.00001 -0.00002 0.00023 0.00021 2.03795 A17 2.11691 0.00011 -0.00001 0.00054 0.00053 2.11744 A18 2.12842 -0.00012 0.00003 -0.00074 -0.00071 2.12771 A19 2.11757 -0.00005 -0.00017 0.00052 0.00035 2.11792 A20 2.07013 0.00022 0.00016 0.00095 0.00110 2.07124 A21 2.09548 -0.00017 0.00001 -0.00146 -0.00145 2.09403 A22 1.84874 -0.00003 0.00000 -0.00036 -0.00036 1.84838 A23 1.87569 0.00032 -0.00002 0.00084 0.00083 1.87651 A24 1.90735 -0.00029 0.00007 -0.00168 -0.00162 1.90574 A25 1.90822 -0.00007 0.00005 -0.00023 -0.00018 1.90803 A26 1.91153 0.00002 -0.00005 0.00013 0.00008 1.91161 A27 1.91119 -0.00004 -0.00000 0.00027 0.00026 1.91145 A28 1.94841 0.00006 -0.00005 0.00068 0.00063 1.94905 A29 1.84811 -0.00053 0.00011 -0.00208 -0.00197 1.84614 D1 -2.35620 -0.00887 0.00000 0.00000 -0.00000 -2.35620 D2 0.64227 -0.00647 0.00075 0.00794 0.00869 0.65096 D3 0.68459 -0.00096 0.00632 0.00048 0.00680 0.69139 D4 -2.60013 0.00145 0.00707 0.00842 0.01549 -2.58464 D5 3.02121 0.00130 0.00005 0.00627 0.00633 3.02754 D6 -0.11554 0.00142 0.00026 0.00491 0.00517 -0.11037 D7 0.02372 -0.00110 -0.00067 -0.00175 -0.00242 0.02129 D8 -3.11304 -0.00098 -0.00046 -0.00311 -0.00358 -3.11662 D9 -3.04301 -0.00128 -0.00027 -0.00496 -0.00523 -3.04824 D10 0.10106 -0.00149 -0.00025 -0.00735 -0.00760 0.09346 D11 -0.04834 0.00116 0.00045 0.00332 0.00378 -0.04457 D12 3.09573 0.00096 0.00047 0.00093 0.00140 3.09713 D13 0.00770 0.00046 0.00044 -0.00017 0.00027 0.00797 D14 -3.10795 0.00034 0.00026 0.00096 0.00122 -3.10672 D15 -3.13875 0.00034 0.00023 0.00121 0.00145 -3.13730 D16 0.02879 0.00021 0.00005 0.00234 0.00240 0.03119 D17 -0.01600 0.00016 0.00003 0.00060 0.00063 -0.01537 D18 -3.13332 -0.00000 -0.00021 0.00288 0.00267 -3.13065 D19 3.10405 0.00026 0.00018 -0.00038 -0.00020 3.10385 D20 -0.01326 0.00009 -0.00006 0.00190 0.00184 -0.01142 D21 -3.03154 -0.00004 0.00015 -0.00092 -0.00077 -3.03231 D22 0.13346 -0.00015 -0.00001 0.00009 0.00008 0.13353 D23 -0.00749 -0.00015 -0.00026 0.00087 0.00060 -0.00689 D24 -3.13319 -0.00034 -0.00021 -0.00070 -0.00091 -3.13410 D25 3.10509 0.00005 0.00002 -0.00187 -0.00185 3.10324 D26 -0.02061 -0.00014 0.00008 -0.00345 -0.00337 -0.02397 D27 -0.11248 -0.00004 0.00012 -0.00322 -0.00310 -0.11558 D28 3.05520 -0.00021 -0.00014 -0.00073 -0.00087 3.05433 D29 0.03900 -0.00052 0.00002 -0.00279 -0.00277 0.03623 D30 -3.10510 -0.00031 -0.00000 -0.00036 -0.00036 -3.10546 D31 -3.11860 -0.00032 -0.00004 -0.00119 -0.00123 -3.11983 D32 0.02048 -0.00011 -0.00006 0.00124 0.00118 0.02166 D33 0.19271 -0.00000 -0.00013 0.00340 0.00327 0.19598 D34 -1.88018 -0.00006 -0.00010 0.00369 0.00359 -1.87659 D35 2.26568 0.00010 -0.00012 0.00408 0.00396 2.26963 D36 -0.20031 0.00011 0.00008 -0.00209 -0.00201 -0.20231 D37 1.86990 -0.00004 0.00013 -0.00355 -0.00342 1.86648 D38 -2.27136 0.00003 0.00004 -0.00245 -0.00241 -2.27377 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.020501 0.001800 NO RMS Displacement 0.003444 0.001200 NO Predicted change in Energy=-8.578937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.015640 0.640238 1.564527 2 6 0 -0.001022 0.086874 1.209122 3 6 0 1.200582 -0.087243 2.058953 4 6 0 2.463341 0.183128 1.495771 5 6 0 3.542173 0.146777 2.343070 6 6 0 3.404976 -0.151560 3.692737 7 6 0 2.178144 -0.411062 4.265305 8 6 0 1.065421 -0.352264 3.422530 9 1 0 0.073558 -0.514013 3.824290 10 1 0 2.085732 -0.635309 5.319583 11 8 0 4.627724 -0.105503 4.303042 12 6 0 5.586198 0.082948 3.250261 13 8 0 4.859962 0.406351 2.058925 14 1 0 6.141914 -0.847934 3.098690 15 1 0 6.247880 0.909015 3.508763 16 1 0 2.576100 0.412479 0.443131 17 1 0 0.111315 -0.249945 0.156586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209121 0.000000 3 C 2.384392 1.482019 0.000000 4 C 3.509556 2.482844 1.408842 0.000000 5 C 4.650085 3.720706 2.370345 1.372267 0.000000 6 C 4.969715 4.222087 2.744584 2.413577 1.389039 7 C 4.312736 3.786418 2.434846 2.846879 2.422136 8 C 2.961089 2.495860 1.395653 2.439923 2.747467 9 H 2.761372 2.684350 2.137459 3.408676 3.829092 10 H 5.034478 4.666045 3.422802 3.928609 3.404777 11 O 6.316894 5.570874 4.096532 3.556492 2.254675 12 C 6.836413 5.948386 4.547726 3.583366 2.237210 13 O 5.901003 4.945038 3.692520 2.471996 1.372839 14 H 7.469865 6.494612 5.106512 4.142986 2.884279 15 H 7.524029 6.709175 5.345063 4.347618 3.043140 16 H 3.769615 2.708194 2.180058 1.083220 2.147944 17 H 2.011157 1.110810 2.198176 2.740985 4.087651 6 7 8 9 10 6 C 0.000000 7 C 1.378511 0.000000 8 C 2.363644 1.397097 0.000000 9 H 3.353658 2.152760 1.082297 0.000000 10 H 2.149662 1.081817 2.172546 2.509871 0.000000 11 O 1.367372 2.468852 3.677798 4.597446 2.788508 12 C 2.237970 3.590152 4.544944 5.574502 4.129317 13 O 2.257785 3.567692 4.102860 5.183941 4.406053 14 H 2.885941 4.154915 5.110904 6.120697 4.629275 15 H 3.039863 4.344848 5.334430 6.344037 4.794526 16 H 3.400752 3.930089 3.426922 4.307359 5.011796 17 H 4.833452 4.602099 3.403995 3.677393 5.541062 11 12 13 14 15 11 O 0.000000 12 C 1.436153 0.000000 13 O 2.313437 1.432232 0.000000 14 H 2.072303 1.094685 2.073099 0.000000 15 H 2.070032 1.089510 2.069062 1.807279 0.000000 16 H 4.401861 4.129075 2.797652 4.621219 4.809014 17 H 6.132856 6.297301 5.157449 6.736594 7.087857 16 17 16 H 0.000000 17 H 2.568283 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2868090 0.7047962 0.5910581 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8331700983 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.23D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000609 0.002939 -0.001210 Rot= 1.000000 -0.000171 0.000057 -0.000060 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.260498198 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002797894 -0.006932237 0.002614340 2 6 0.004294014 0.007352646 -0.004739741 3 6 -0.001980431 0.005649072 0.004036927 4 6 0.000336967 -0.006044822 -0.001870272 5 6 -0.000168233 -0.000081480 0.000027674 6 6 0.000087687 -0.000026558 0.000063196 7 6 0.000037202 -0.000005695 -0.000006697 8 6 0.000039235 0.000024182 -0.000128004 9 1 -0.000003223 0.000001273 0.000043013 10 1 -0.000034540 0.000004487 -0.000008189 11 8 0.000038218 0.000039036 -0.000051020 12 6 0.000012826 -0.000076322 0.000152460 13 8 0.000058917 0.000068495 -0.000106522 14 1 0.000007212 0.000010760 -0.000021471 15 1 -0.000015944 0.000009944 -0.000018237 16 1 0.000084136 0.000009601 0.000000515 17 1 0.000003851 -0.000002385 0.000012026 ------------------------------------------------------------------- Cartesian Forces: Max 0.007352646 RMS 0.002214482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008579587 RMS 0.001227964 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 26 out of 41 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 1 2 3 DE= -9.56D-06 DEPred=-8.58D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 1.5968D+00 7.9652D-02 Trust test= 1.11D+00 RLast= 2.66D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.01244 0.01712 0.01980 0.02113 Eigenvalues --- 0.02196 0.02232 0.02440 0.02845 0.03013 Eigenvalues --- 0.04701 0.09006 0.09639 0.09811 0.12283 Eigenvalues --- 0.12692 0.13559 0.15464 0.16146 0.17670 Eigenvalues --- 0.18962 0.21057 0.22096 0.22252 0.23065 Eigenvalues --- 0.26936 0.31015 0.31656 0.31939 0.33746 Eigenvalues --- 0.34713 0.35504 0.35681 0.35807 0.35828 Eigenvalues --- 0.37035 0.40632 0.41829 0.43329 0.46060 Eigenvalues --- 0.48260 0.49826 0.51771 0.932161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.88944308D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12138 -0.12138 Iteration 1 RMS(Cart)= 0.00057838 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28491 -0.00006 -0.00002 -0.00004 -0.00006 2.28485 R2 2.80061 0.00004 0.00008 0.00011 0.00019 2.80080 R3 2.09913 -0.00001 -0.00005 -0.00003 -0.00008 2.09905 R4 2.66233 -0.00010 0.00002 -0.00011 -0.00009 2.66224 R5 2.63740 -0.00012 -0.00000 -0.00019 -0.00019 2.63721 R6 2.59321 0.00000 -0.00001 -0.00001 -0.00002 2.59319 R7 2.04699 0.00001 -0.00000 0.00003 0.00002 2.04701 R8 2.62490 0.00005 -0.00002 0.00001 -0.00000 2.62490 R9 2.59429 0.00009 0.00009 0.00018 0.00028 2.59457 R10 2.60501 0.00006 0.00011 -0.00010 0.00001 2.60502 R11 2.58396 0.00002 -0.00010 0.00004 -0.00006 2.58390 R12 2.64013 0.00004 -0.00006 0.00019 0.00013 2.64026 R13 2.04434 -0.00001 0.00001 -0.00002 -0.00001 2.04433 R14 2.04524 0.00002 0.00000 0.00005 0.00006 2.04530 R15 2.71394 -0.00004 -0.00008 -0.00016 -0.00024 2.71370 R16 2.70653 0.00007 0.00019 0.00017 0.00036 2.70689 R17 2.06865 -0.00000 -0.00003 0.00001 -0.00002 2.06864 R18 2.05888 -0.00001 -0.00002 -0.00001 -0.00003 2.05884 A1 2.17193 0.00018 0.00003 -0.00017 -0.00014 2.17179 A2 2.09688 0.00022 0.00002 0.00011 0.00013 2.09701 A3 2.01056 0.00020 0.00002 0.00003 0.00004 2.01060 A4 2.06570 0.00001 0.00013 0.00002 0.00014 2.06584 A5 2.09906 0.00004 0.00000 0.00026 0.00026 2.09933 A6 2.11041 0.00022 0.00000 -0.00028 -0.00028 2.11013 A7 2.04064 -0.00013 -0.00006 0.00006 -0.00001 2.04063 A8 2.12046 0.00015 0.00032 0.00043 0.00075 2.12121 A9 2.12209 -0.00002 -0.00026 -0.00049 -0.00075 2.12134 A10 2.12702 0.00006 0.00012 0.00030 0.00043 2.12745 A11 2.24188 -0.00004 -0.00023 -0.00013 -0.00035 2.24153 A12 1.91403 -0.00002 0.00010 -0.00019 -0.00008 1.91394 A13 2.13166 -0.00005 -0.00011 -0.00041 -0.00052 2.13114 A14 1.91572 0.00001 0.00001 0.00008 0.00009 1.91581 A15 2.23546 0.00005 0.00010 0.00032 0.00042 2.23588 A16 2.03795 0.00001 0.00002 0.00009 0.00012 2.03806 A17 2.11744 0.00004 0.00006 0.00019 0.00026 2.11770 A18 2.12771 -0.00004 -0.00009 -0.00029 -0.00038 2.12733 A19 2.11792 -0.00008 0.00004 0.00022 0.00026 2.11817 A20 2.07124 0.00008 0.00013 0.00011 0.00025 2.07148 A21 2.09403 0.00000 -0.00018 -0.00033 -0.00051 2.09353 A22 1.84838 0.00002 -0.00004 0.00009 0.00005 1.84843 A23 1.87651 0.00002 0.00010 -0.00011 -0.00001 1.87651 A24 1.90574 -0.00000 -0.00020 0.00051 0.00032 1.90606 A25 1.90803 0.00003 -0.00002 0.00005 0.00003 1.90807 A26 1.91161 -0.00003 0.00001 -0.00016 -0.00015 1.91146 A27 1.91145 -0.00002 0.00003 -0.00032 -0.00029 1.91116 A28 1.94905 0.00001 0.00008 0.00002 0.00010 1.94914 A29 1.84614 -0.00002 -0.00024 0.00009 -0.00015 1.84598 D1 -2.35620 -0.00858 -0.00000 0.00000 0.00000 -2.35620 D2 0.65096 -0.00633 0.00105 0.00001 0.00107 0.65203 D3 0.69139 -0.00113 0.00083 -0.00041 0.00042 0.69181 D4 -2.58464 0.00112 0.00188 -0.00039 0.00149 -2.58315 D5 3.02754 0.00122 0.00077 0.00064 0.00141 3.02895 D6 -0.11037 0.00137 0.00063 0.00042 0.00104 -0.10933 D7 0.02129 -0.00104 -0.00029 0.00058 0.00029 0.02158 D8 -3.11662 -0.00089 -0.00043 0.00036 -0.00008 -3.11670 D9 -3.04824 -0.00123 -0.00063 -0.00056 -0.00120 -3.04943 D10 0.09346 -0.00138 -0.00092 -0.00031 -0.00123 0.09223 D11 -0.04457 0.00107 0.00046 -0.00052 -0.00006 -0.04463 D12 3.09713 0.00092 0.00017 -0.00026 -0.00009 3.09703 D13 0.00797 0.00044 0.00003 -0.00035 -0.00032 0.00766 D14 -3.10672 0.00033 0.00015 0.00020 0.00034 -3.10638 D15 -3.13730 0.00030 0.00018 -0.00012 0.00005 -3.13725 D16 0.03119 0.00018 0.00029 0.00042 0.00071 0.03190 D17 -0.01537 0.00015 0.00008 0.00004 0.00012 -0.01525 D18 -3.13065 -0.00004 0.00032 0.00025 0.00058 -3.13007 D19 3.10385 0.00025 -0.00002 -0.00041 -0.00043 3.10342 D20 -0.01142 0.00005 0.00022 -0.00020 0.00002 -0.01140 D21 -3.03231 0.00004 -0.00009 -0.00025 -0.00034 -3.03265 D22 0.13353 -0.00007 0.00001 0.00024 0.00025 0.13378 D23 -0.00689 -0.00016 0.00007 0.00004 0.00012 -0.00677 D24 -3.13410 -0.00032 -0.00011 0.00028 0.00017 -3.13394 D25 3.10324 0.00007 -0.00022 -0.00021 -0.00044 3.10280 D26 -0.02397 -0.00009 -0.00041 0.00002 -0.00039 -0.02436 D27 -0.11558 -0.00002 -0.00038 0.00006 -0.00032 -0.11590 D28 3.05433 -0.00023 -0.00011 0.00030 0.00019 3.05452 D29 0.03623 -0.00045 -0.00034 0.00020 -0.00013 0.03610 D30 -3.10546 -0.00030 -0.00004 -0.00006 -0.00010 -3.10557 D31 -3.11983 -0.00029 -0.00015 -0.00003 -0.00018 -3.12001 D32 0.02166 -0.00014 0.00014 -0.00029 -0.00015 0.02151 D33 0.19598 -0.00002 0.00040 0.00007 0.00047 0.19645 D34 -1.87659 0.00001 0.00044 0.00004 0.00048 -1.87611 D35 2.26963 -0.00002 0.00048 -0.00035 0.00013 2.26977 D36 -0.20231 0.00005 -0.00024 -0.00020 -0.00044 -0.20275 D37 1.86648 0.00004 -0.00041 0.00027 -0.00015 1.86633 D38 -2.27377 0.00002 -0.00029 -0.00002 -0.00031 -2.27408 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002646 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-3.271906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.016006 0.639834 1.563825 2 6 0 -0.001232 0.086560 1.208837 3 6 0 1.200388 -0.086516 2.059037 4 6 0 2.463184 0.183840 1.496044 5 6 0 3.541978 0.146762 2.343345 6 6 0 3.405210 -0.151850 3.692994 7 6 0 2.178208 -0.411091 4.265324 8 6 0 1.065481 -0.351843 3.422474 9 1 0 0.073753 -0.513562 3.824659 10 1 0 2.085281 -0.635484 5.319519 11 8 0 4.628035 -0.105687 4.303066 12 6 0 5.586282 0.082697 3.250237 13 8 0 4.859810 0.406638 2.058962 14 1 0 6.141859 -0.848164 3.098088 15 1 0 6.248058 0.908706 3.508613 16 1 0 2.576865 0.413485 0.443556 17 1 0 0.111205 -0.251345 0.156705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209088 0.000000 3 C 2.384370 1.482122 0.000000 4 C 3.509599 2.483001 1.408796 0.000000 5 C 4.650375 3.720897 2.370294 1.372258 0.000000 6 C 4.970642 4.222763 2.745055 2.413854 1.389039 7 C 4.313414 3.786784 2.434992 2.846765 2.421792 8 C 2.961518 2.496050 1.395550 2.439602 2.747028 9 H 2.762113 2.684828 2.137545 3.408548 3.828695 10 H 5.034844 4.666111 3.422740 3.928494 3.404628 11 O 6.317787 5.571474 4.096926 3.556653 2.254719 12 C 6.837002 5.948752 4.547929 3.583458 2.237350 13 O 5.901250 4.945189 3.692502 2.471909 1.372986 14 H 7.470149 6.494655 5.106650 4.142973 2.884249 15 H 7.524700 6.709584 5.345158 4.347544 3.043234 16 H 3.770273 2.709080 2.180474 1.083232 2.147506 17 H 2.011167 1.110767 2.198261 2.741353 4.087797 6 7 8 9 10 6 C 0.000000 7 C 1.378515 0.000000 8 C 2.363791 1.397164 0.000000 9 H 3.353622 2.152537 1.082327 0.000000 10 H 2.149813 1.081810 2.172378 2.509127 0.000000 11 O 1.367340 2.469079 3.678019 4.597469 2.789168 12 C 2.237883 3.590154 4.544902 5.574358 4.129736 13 O 2.257837 3.567591 4.102607 5.183705 4.406275 14 H 2.885830 4.154998 5.110887 6.120603 4.629883 15 H 3.039828 4.344900 5.334370 6.343876 4.795061 16 H 3.400678 3.929983 3.426946 4.307766 5.011687 17 H 4.833809 4.602040 3.403820 3.677506 5.540685 11 12 13 14 15 11 O 0.000000 12 C 1.436027 0.000000 13 O 2.313482 1.432423 0.000000 14 H 2.072416 1.094676 2.073152 0.000000 15 H 2.069933 1.089493 2.069008 1.807319 0.000000 16 H 4.401438 4.128374 2.796681 4.620334 4.808064 17 H 6.133129 6.297460 5.157594 6.736224 7.088157 16 17 16 H 0.000000 17 H 2.569778 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2872214 0.7046937 0.5909818 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8202758155 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.23D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000064 0.000148 -0.000176 Rot= 1.000000 -0.000021 0.000013 -0.000013 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(RB3LYP) = -534.260498551 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002828122 -0.006906293 0.002604500 2 6 0.004328355 0.007346989 -0.004645823 3 6 -0.001966794 0.005613154 0.003929692 4 6 0.000439836 -0.006066615 -0.001869587 5 6 -0.000016079 -0.000006344 0.000002667 6 6 -0.000018852 -0.000003093 -0.000005136 7 6 0.000029246 -0.000005914 0.000003325 8 6 -0.000002115 0.000010009 -0.000007550 9 1 -0.000000585 -0.000001974 0.000003463 10 1 -0.000013031 0.000004739 -0.000001167 11 8 0.000017993 -0.000000062 -0.000006584 12 6 -0.000007499 -0.000003471 0.000016292 13 8 0.000016222 0.000010228 -0.000014802 14 1 -0.000000138 -0.000000157 0.000000654 15 1 0.000000985 0.000000784 -0.000000864 16 1 0.000011879 0.000004642 -0.000000475 17 1 0.000008698 0.000003376 -0.000008604 ------------------------------------------------------------------- Cartesian Forces: Max 0.007346989 RMS 0.002205562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008560937 RMS 0.001224851 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 26 out of 41 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 1 2 3 4 DE= -3.53D-07 DEPred=-3.27D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.98D-03 DXMaxT set to 9.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00143 0.01278 0.01703 0.01966 0.02128 Eigenvalues --- 0.02202 0.02229 0.02442 0.02842 0.03004 Eigenvalues --- 0.04632 0.09012 0.09647 0.09815 0.11624 Eigenvalues --- 0.12327 0.13559 0.15477 0.16007 0.17663 Eigenvalues --- 0.19160 0.20850 0.22106 0.22416 0.23198 Eigenvalues --- 0.27030 0.30760 0.31665 0.31971 0.33754 Eigenvalues --- 0.34716 0.35497 0.35675 0.35805 0.35830 Eigenvalues --- 0.37015 0.40591 0.41822 0.43403 0.46064 Eigenvalues --- 0.48264 0.49859 0.51605 0.929971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.38984796D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13689 -0.15369 0.01680 Iteration 1 RMS(Cart)= 0.00008885 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28485 -0.00002 -0.00001 -0.00002 -0.00002 2.28482 R2 2.80080 0.00000 0.00002 0.00000 0.00002 2.80082 R3 2.09905 0.00001 -0.00000 0.00003 0.00002 2.09907 R4 2.66224 -0.00007 -0.00001 -0.00000 -0.00002 2.66222 R5 2.63721 -0.00007 -0.00003 0.00001 -0.00001 2.63719 R6 2.59319 0.00000 -0.00000 -0.00001 -0.00001 2.59318 R7 2.04701 0.00000 0.00000 0.00001 0.00001 2.04702 R8 2.62490 0.00006 0.00000 -0.00000 -0.00000 2.62490 R9 2.59457 0.00001 0.00003 0.00003 0.00006 2.59463 R10 2.60502 0.00005 -0.00001 -0.00001 -0.00002 2.60500 R11 2.58390 0.00002 0.00001 0.00001 0.00001 2.58391 R12 2.64026 0.00000 0.00003 -0.00000 0.00002 2.64028 R13 2.04433 -0.00000 -0.00000 0.00000 -0.00000 2.04432 R14 2.04530 0.00000 0.00001 0.00000 0.00001 2.04531 R15 2.71370 -0.00000 -0.00002 -0.00003 -0.00005 2.71364 R16 2.70689 0.00000 0.00002 0.00003 0.00005 2.70694 R17 2.06864 -0.00000 0.00000 -0.00000 0.00000 2.06864 R18 2.05884 0.00000 -0.00000 -0.00000 -0.00000 2.05884 A1 2.17179 0.00021 -0.00002 0.00008 0.00006 2.17185 A2 2.09701 0.00020 0.00002 -0.00001 0.00000 2.09701 A3 2.01060 0.00019 0.00000 -0.00008 -0.00008 2.01053 A4 2.06584 0.00001 0.00000 0.00002 0.00002 2.06586 A5 2.09933 -0.00001 0.00004 -0.00003 0.00001 2.09934 A6 2.11013 0.00027 -0.00004 0.00000 -0.00004 2.11010 A7 2.04063 -0.00014 0.00001 0.00001 0.00002 2.04065 A8 2.12121 0.00008 0.00006 0.00005 0.00010 2.12131 A9 2.12134 0.00006 -0.00007 -0.00005 -0.00012 2.12122 A10 2.12745 -0.00001 0.00004 -0.00002 0.00002 2.12746 A11 2.24153 0.00000 -0.00002 -0.00001 -0.00002 2.24151 A12 1.91394 0.00001 -0.00003 0.00003 0.00000 1.91395 A13 2.13114 0.00005 -0.00006 0.00003 -0.00002 2.13111 A14 1.91581 -0.00002 0.00001 -0.00002 -0.00001 1.91580 A15 2.23588 -0.00002 0.00004 -0.00001 0.00003 2.23591 A16 2.03806 -0.00001 0.00001 -0.00002 -0.00000 2.03806 A17 2.11770 0.00002 0.00003 0.00008 0.00011 2.11781 A18 2.12733 -0.00001 -0.00004 -0.00006 -0.00010 2.12722 A19 2.11817 -0.00013 0.00003 -0.00000 0.00003 2.11820 A20 2.07148 0.00007 0.00002 0.00001 0.00003 2.07151 A21 2.09353 0.00006 -0.00004 -0.00001 -0.00005 2.09348 A22 1.84843 0.00001 0.00001 -0.00001 0.00000 1.84843 A23 1.87651 0.00002 -0.00002 0.00003 0.00001 1.87652 A24 1.90606 -0.00003 0.00007 -0.00008 -0.00001 1.90605 A25 1.90807 0.00002 0.00001 0.00001 0.00001 1.90808 A26 1.91146 -0.00002 -0.00002 0.00001 -0.00001 1.91145 A27 1.91116 0.00001 -0.00004 0.00003 -0.00002 1.91114 A28 1.94914 0.00000 0.00000 0.00001 0.00001 1.94915 A29 1.84598 -0.00000 0.00001 -0.00006 -0.00005 1.84593 D1 -2.35620 -0.00856 0.00000 0.00000 0.00000 -2.35620 D2 0.65203 -0.00632 0.00000 -0.00005 -0.00005 0.65198 D3 0.69181 -0.00114 -0.00006 -0.00013 -0.00019 0.69162 D4 -2.58315 0.00111 -0.00006 -0.00018 -0.00024 -2.58339 D5 3.02895 0.00119 0.00009 -0.00004 0.00005 3.02900 D6 -0.10933 0.00135 0.00006 0.00003 0.00008 -0.10925 D7 0.02158 -0.00104 0.00008 0.00001 0.00009 0.02168 D8 -3.11670 -0.00088 0.00005 0.00008 0.00013 -3.11657 D9 -3.04943 -0.00121 -0.00008 0.00004 -0.00004 -3.04947 D10 0.09223 -0.00136 -0.00004 0.00005 0.00001 0.09224 D11 -0.04463 0.00107 -0.00007 -0.00001 -0.00008 -0.04472 D12 3.09703 0.00092 -0.00004 0.00000 -0.00004 3.09700 D13 0.00766 0.00045 -0.00005 0.00001 -0.00004 0.00762 D14 -3.10638 0.00033 0.00003 0.00004 0.00007 -3.10631 D15 -3.13725 0.00029 -0.00002 -0.00006 -0.00007 -3.13732 D16 0.03190 0.00017 0.00006 -0.00003 0.00003 0.03193 D17 -0.01525 0.00015 0.00001 -0.00004 -0.00003 -0.01529 D18 -3.13007 -0.00005 0.00003 0.00002 0.00005 -3.13002 D19 3.10342 0.00026 -0.00006 -0.00006 -0.00012 3.10330 D20 -0.01140 0.00005 -0.00003 -0.00001 -0.00004 -0.01144 D21 -3.03265 0.00004 -0.00003 0.00007 0.00003 -3.03262 D22 0.13378 -0.00007 0.00003 0.00010 0.00013 0.13391 D23 -0.00677 -0.00017 0.00001 0.00004 0.00005 -0.00672 D24 -3.13394 -0.00033 0.00004 0.00014 0.00018 -3.13376 D25 3.10280 0.00008 -0.00003 -0.00002 -0.00005 3.10275 D26 -0.02436 -0.00008 0.00000 0.00007 0.00007 -0.02429 D27 -0.11590 -0.00001 0.00001 -0.00009 -0.00008 -0.11597 D28 3.05452 -0.00023 0.00004 -0.00003 0.00001 3.05453 D29 0.03610 -0.00044 0.00003 -0.00002 0.00001 0.03611 D30 -3.10557 -0.00030 -0.00001 -0.00003 -0.00004 -3.10560 D31 -3.12001 -0.00028 -0.00000 -0.00011 -0.00012 -3.12012 D32 0.02151 -0.00013 -0.00004 -0.00012 -0.00016 0.02135 D33 0.19645 -0.00003 0.00001 0.00015 0.00016 0.19661 D34 -1.87611 -0.00000 0.00001 0.00017 0.00017 -1.87594 D35 2.26977 0.00000 -0.00005 0.00020 0.00015 2.26992 D36 -0.20275 0.00006 -0.00003 -0.00015 -0.00018 -0.20293 D37 1.86633 0.00003 0.00004 -0.00022 -0.00018 1.86615 D38 -2.27408 0.00002 -0.00000 -0.00019 -0.00019 -2.27427 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-5.560941D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2091 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4821 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4088 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3955 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.3723 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0832 -DE/DX = 0.0 ! ! R8 R(5,6) 1.389 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.373 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3785 -DE/DX = 0.0001 ! ! R11 R(6,11) 1.3673 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3972 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(11,12) 1.436 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4324 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0947 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0895 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.4345 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.1498 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 115.1991 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 118.364 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.2826 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9018 -DE/DX = 0.0003 ! ! A7 A(3,4,5) 116.9196 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.5363 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 121.5439 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 121.8936 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.4302 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6608 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.1051 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.7677 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.1063 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.7725 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.3353 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.8868 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3625 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 118.6872 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.9503 -DE/DX = 0.0001 ! ! A22 A(6,11,12) 105.9071 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5158 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.209 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3241 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.5187 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5014 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6777 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.7671 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -135.0002 -DE/DX = -0.0086 ! ! D2 D(1,2,3,8) 37.3584 -DE/DX = -0.0063 ! ! D3 D(17,2,3,4) 39.6376 -DE/DX = -0.0011 ! ! D4 D(17,2,3,8) -148.0038 -DE/DX = 0.0011 ! ! D5 D(2,3,4,5) 173.5459 -DE/DX = 0.0012 ! ! D6 D(2,3,4,16) -6.2642 -DE/DX = 0.0014 ! ! D7 D(8,3,4,5) 1.2365 -DE/DX = -0.001 ! ! D8 D(8,3,4,16) -178.5736 -DE/DX = -0.0009 ! ! D9 D(2,3,8,7) -174.7197 -DE/DX = -0.0012 ! ! D10 D(2,3,8,9) 5.2844 -DE/DX = -0.0014 ! ! D11 D(4,3,8,7) -2.5573 -DE/DX = 0.0011 ! ! D12 D(4,3,8,9) 177.4468 -DE/DX = 0.0009 ! ! D13 D(3,4,5,6) 0.4387 -DE/DX = 0.0005 ! ! D14 D(3,4,5,13) -177.9825 -DE/DX = 0.0003 ! ! D15 D(16,4,5,6) -179.7512 -DE/DX = 0.0003 ! ! D16 D(16,4,5,13) 1.8276 -DE/DX = 0.0002 ! ! D17 D(4,5,6,7) -0.874 -DE/DX = 0.0002 ! ! D18 D(4,5,6,11) -179.34 -DE/DX = -0.0001 ! ! D19 D(13,5,6,7) 177.8127 -DE/DX = 0.0003 ! ! D20 D(13,5,6,11) -0.6533 -DE/DX = 0.0001 ! ! D21 D(4,5,13,12) -173.7582 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.6652 -DE/DX = -0.0001 ! ! D23 D(5,6,7,8) -0.3879 -DE/DX = -0.0002 ! ! D24 D(5,6,7,10) -179.5613 -DE/DX = -0.0003 ! ! D25 D(11,6,7,8) 177.7774 -DE/DX = 0.0001 ! ! D26 D(11,6,7,10) -1.396 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -6.6404 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 175.011 -DE/DX = -0.0002 ! ! D29 D(6,7,8,3) 2.0683 -DE/DX = -0.0004 ! ! D30 D(6,7,8,9) -177.9359 -DE/DX = -0.0003 ! ! D31 D(10,7,8,3) -178.7632 -DE/DX = -0.0003 ! ! D32 D(10,7,8,9) 1.2326 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 11.256 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -107.4931 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 130.048 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -11.617 -DE/DX = 0.0001 ! ! D37 D(14,12,13,5) 106.9329 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.2951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01636253 RMS(Int)= 0.01113120 Iteration 2 RMS(Cart)= 0.00052185 RMS(Int)= 0.01111639 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.01111639 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01111639 Iteration 1 RMS(Cart)= 0.00696113 RMS(Int)= 0.00474113 Iteration 2 RMS(Cart)= 0.00297224 RMS(Int)= 0.00528912 Iteration 3 RMS(Cart)= 0.00126979 RMS(Int)= 0.00580310 Iteration 4 RMS(Cart)= 0.00054269 RMS(Int)= 0.00606010 Iteration 5 RMS(Cart)= 0.00023198 RMS(Int)= 0.00617576 Iteration 6 RMS(Cart)= 0.00009918 RMS(Int)= 0.00622619 Iteration 7 RMS(Cart)= 0.00004240 RMS(Int)= 0.00624793 Iteration 8 RMS(Cart)= 0.00001813 RMS(Int)= 0.00625725 Iteration 9 RMS(Cart)= 0.00000775 RMS(Int)= 0.00626125 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00626295 Iteration 11 RMS(Cart)= 0.00000142 RMS(Int)= 0.00626368 Iteration 12 RMS(Cart)= 0.00000061 RMS(Int)= 0.00626400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.960704 0.743658 1.536369 2 6 0 -0.009225 0.068908 1.215862 3 6 0 1.195341 -0.121259 2.058240 4 6 0 2.456330 0.167511 1.498598 5 6 0 3.536575 0.139766 2.344304 6 6 0 3.404443 -0.157675 3.693939 7 6 0 2.180002 -0.421702 4.267841 8 6 0 1.066196 -0.372275 3.425674 9 1 0 0.075938 -0.533464 3.831690 10 1 0 2.088838 -0.639702 5.323530 11 8 0 4.627439 -0.100316 4.302620 12 6 0 5.582702 0.094667 3.248452 13 8 0 4.851657 0.411637 2.057967 14 1 0 6.146146 -0.831463 3.096341 15 1 0 6.237613 0.926615 3.505268 16 1 0 2.567814 0.401552 0.446837 17 1 0 0.101254 -0.263481 0.161753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209680 0.000000 3 C 2.380957 1.482141 0.000000 4 C 3.465471 2.483671 1.409497 0.000000 5 C 4.609009 3.721706 2.373046 1.372194 0.000000 6 C 4.951971 4.224373 2.748995 2.413335 1.388324 7 C 4.322388 3.787874 2.437656 2.844686 2.419821 8 C 2.987156 2.496886 1.396268 2.436691 2.744872 9 H 2.823856 2.685639 2.137312 3.406017 3.826430 10 H 5.055292 4.666576 3.424798 3.926417 3.402838 11 O 6.292199 5.572734 4.100851 3.556401 2.254468 12 C 6.794746 5.949935 4.551063 3.583504 2.237444 13 O 5.845155 4.945177 3.694946 2.471858 1.373078 14 H 7.444584 6.498881 5.108083 4.143123 2.884217 15 H 7.464971 6.708205 5.349433 4.347535 3.043447 16 H 3.708713 2.709831 2.180283 1.083238 2.146487 17 H 2.007898 1.110781 2.194063 2.742132 4.089934 6 7 8 9 10 6 C 0.000000 7 C 1.377799 0.000000 8 C 2.363349 1.397230 0.000000 9 H 3.352483 2.151698 1.082332 0.000000 10 H 2.149124 1.081810 2.172365 2.507716 0.000000 11 O 1.367297 2.468693 3.677696 4.596254 2.788851 12 C 2.237621 3.589451 4.544037 5.573075 4.129447 13 O 2.257199 3.565913 4.100592 5.181390 4.404814 14 H 2.885835 4.155793 5.111282 6.121843 4.632374 15 H 3.039429 4.343234 5.332635 6.340711 4.792886 16 H 3.399463 3.927877 3.424490 4.305918 5.009567 17 H 4.837208 4.605017 3.405309 3.679941 5.544003 11 12 13 14 15 11 O 0.000000 12 C 1.435903 0.000000 13 O 2.313187 1.432533 0.000000 14 H 2.072717 1.094679 2.073456 0.000000 15 H 2.069545 1.089495 2.068998 1.807325 0.000000 16 H 4.400112 4.127078 2.794956 4.620027 4.805945 17 H 6.136754 6.300972 5.159238 6.743525 7.088745 16 17 16 H 0.000000 17 H 2.570498 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2423465 0.7081058 0.5946367 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.9931428828 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.23D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.012288 0.033565 -0.010869 Rot= 0.999996 -0.000127 0.000791 0.002570 Ang= -0.31 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(RB3LYP) = -534.257366685 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005502486 -0.011436089 0.004727677 2 6 0.010755484 0.019602098 -0.011262589 3 6 -0.001519801 0.004786463 0.009554101 4 6 -0.000751124 -0.007312331 -0.003659219 5 6 -0.000103093 0.000076424 0.000154817 6 6 -0.000114676 -0.000113484 0.000142589 7 6 -0.000130578 0.000117574 0.000290107 8 6 -0.000390960 -0.001139563 -0.000963191 9 1 0.000041365 -0.000214075 0.000276409 10 1 -0.000063651 0.000059448 0.000010702 11 8 0.000368563 -0.000016382 0.000144555 12 6 -0.000173999 0.000151460 0.000125029 13 8 -0.000036206 0.000063730 -0.000236482 14 1 -0.000039239 -0.000026133 -0.000036470 15 1 0.000041679 -0.000009004 -0.000038187 16 1 0.000142350 -0.000137280 -0.000106930 17 1 -0.002523628 -0.004452856 0.000877081 ------------------------------------------------------------------- Cartesian Forces: Max 0.019602098 RMS 0.004481179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014309706 RMS 0.002230167 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 27 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00143 0.01294 0.01703 0.01966 0.02129 Eigenvalues --- 0.02203 0.02229 0.02442 0.02842 0.03004 Eigenvalues --- 0.04683 0.09013 0.09647 0.09815 0.11624 Eigenvalues --- 0.12324 0.13554 0.15466 0.16007 0.17589 Eigenvalues --- 0.19155 0.20827 0.22072 0.22410 0.23185 Eigenvalues --- 0.27018 0.30755 0.31669 0.31970 0.33754 Eigenvalues --- 0.34716 0.35497 0.35674 0.35805 0.35830 Eigenvalues --- 0.37017 0.40589 0.41811 0.43398 0.46062 Eigenvalues --- 0.48262 0.49856 0.51602 0.929951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28492092D-03 EMin= 1.43407858D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02508565 RMS(Int)= 0.00156663 Iteration 2 RMS(Cart)= 0.00139634 RMS(Int)= 0.00040435 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00040435 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040435 Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000706 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28596 -0.00080 0.00000 -0.00284 -0.00284 2.28312 R2 2.80084 0.00147 0.00000 0.00679 0.00679 2.80763 R3 2.09907 0.00025 0.00000 0.00047 0.00047 2.09954 R4 2.66356 -0.00107 0.00000 -0.00212 -0.00211 2.66145 R5 2.63856 -0.00042 0.00000 -0.00303 -0.00302 2.63555 R6 2.59307 0.00007 0.00000 0.00063 0.00063 2.59370 R7 2.04702 0.00009 0.00000 0.00001 0.00001 2.04703 R8 2.62355 0.00051 0.00000 0.00105 0.00104 2.62459 R9 2.59474 -0.00009 0.00000 -0.00011 -0.00010 2.59464 R10 2.60366 0.00037 0.00000 -0.00064 -0.00065 2.60301 R11 2.58382 0.00030 0.00000 0.00204 0.00204 2.58585 R12 2.64038 0.00006 0.00000 0.00222 0.00222 2.64260 R13 2.04433 0.00000 0.00000 -0.00005 -0.00005 2.04428 R14 2.04531 0.00010 0.00000 0.00015 0.00015 2.04546 R15 2.71346 0.00003 0.00000 -0.00100 -0.00100 2.71247 R16 2.70709 0.00004 0.00000 0.00065 0.00066 2.70775 R17 2.06864 0.00001 0.00000 0.00012 0.00012 2.06876 R18 2.05885 0.00001 0.00000 0.00001 0.00001 2.05885 A1 2.16546 0.00193 0.00000 0.00499 0.00284 2.16830 A2 2.09045 -0.00019 0.00000 0.00706 0.00490 2.09535 A3 2.00438 0.00184 0.00000 0.01218 0.01003 2.01441 A4 2.06592 -0.00173 0.00000 -0.00326 -0.00335 2.06257 A5 2.09961 0.00069 0.00000 0.00135 0.00127 2.10088 A6 2.10416 0.00149 0.00000 0.00536 0.00530 2.10946 A7 2.04367 -0.00084 0.00000 -0.00314 -0.00313 2.04053 A8 2.11982 0.00053 0.00000 0.00345 0.00344 2.12326 A9 2.11970 0.00030 0.00000 -0.00031 -0.00031 2.11939 A10 2.12769 0.00016 0.00000 0.00065 0.00065 2.12833 A11 2.24140 -0.00025 0.00000 -0.00108 -0.00108 2.24032 A12 1.91378 0.00010 0.00000 0.00045 0.00045 1.91423 A13 2.13006 0.00004 0.00000 0.00023 0.00022 2.13028 A14 1.91628 -0.00016 0.00000 -0.00085 -0.00085 1.91543 A15 2.23637 0.00013 0.00000 0.00068 0.00069 2.23706 A16 2.03821 -0.00025 0.00000 -0.00013 -0.00013 2.03808 A17 2.11763 0.00019 0.00000 0.00169 0.00169 2.11932 A18 2.12720 0.00006 0.00000 -0.00157 -0.00156 2.12564 A19 2.12107 -0.00053 0.00000 -0.00251 -0.00250 2.11857 A20 2.07006 0.00057 0.00000 0.00463 0.00463 2.07469 A21 2.09205 -0.00004 0.00000 -0.00212 -0.00213 2.08992 A22 1.84828 -0.00008 0.00000 -0.00011 -0.00011 1.84816 A23 1.87617 0.00023 0.00000 0.00062 0.00062 1.87679 A24 1.90663 -0.00011 0.00000 -0.00004 -0.00003 1.90659 A25 1.90767 0.00005 0.00000 0.00082 0.00082 1.90849 A26 1.91175 -0.00013 0.00000 -0.00094 -0.00094 1.91081 A27 1.91101 -0.00004 0.00000 -0.00037 -0.00037 1.91064 A28 1.94915 0.00001 0.00000 -0.00007 -0.00007 1.94908 A29 1.84590 -0.00006 0.00000 -0.00040 -0.00040 1.84551 D1 -2.19912 -0.01431 0.00000 0.00000 -0.00000 -2.19912 D2 0.76768 -0.01127 0.00000 0.02267 0.02260 0.79029 D3 0.71279 0.00335 0.00000 0.12067 0.12081 0.83360 D4 -2.60359 0.00639 0.00000 0.14334 0.14341 -2.46018 D5 3.00715 0.00137 0.00000 0.01078 0.01075 3.01791 D6 -0.13400 0.00167 0.00000 0.01269 0.01267 -0.12133 D7 0.04082 -0.00160 0.00000 -0.01153 -0.01154 0.02928 D8 -3.10033 -0.00129 0.00000 -0.00962 -0.00962 -3.10995 D9 -3.02732 -0.00117 0.00000 -0.01220 -0.01223 -3.03955 D10 0.11713 -0.00150 0.00000 -0.01247 -0.01249 0.10465 D11 -0.06437 0.00161 0.00000 0.01009 0.01010 -0.05428 D12 3.08008 0.00128 0.00000 0.00982 0.00985 3.08992 D13 -0.00070 0.00073 0.00000 0.00616 0.00614 0.00544 D14 -3.11232 0.00056 0.00000 0.00521 0.00520 -3.10712 D15 3.14045 0.00043 0.00000 0.00425 0.00423 -3.13850 D16 0.02883 0.00026 0.00000 0.00330 0.00329 0.03212 D17 -0.01812 0.00023 0.00000 0.00128 0.00127 -0.01685 D18 -3.12910 -0.00006 0.00000 -0.00046 -0.00045 -3.12955 D19 3.09854 0.00036 0.00000 0.00204 0.00203 3.10057 D20 -0.01244 0.00007 0.00000 0.00031 0.00030 -0.01213 D21 -3.03339 0.00002 0.00000 0.00130 0.00129 -3.03210 D22 0.13522 -0.00013 0.00000 0.00043 0.00044 0.13566 D23 -0.00364 -0.00028 0.00000 -0.00316 -0.00315 -0.00679 D24 -3.12768 -0.00045 0.00000 -0.00258 -0.00258 -3.13025 D25 3.10133 0.00006 0.00000 -0.00111 -0.00111 3.10022 D26 -0.02271 -0.00011 0.00000 -0.00054 -0.00054 -0.02324 D27 -0.11575 0.00002 0.00000 -0.00099 -0.00099 -0.11674 D28 3.05884 -0.00029 0.00000 -0.00285 -0.00284 3.05599 D29 0.04433 -0.00068 0.00000 -0.00266 -0.00265 0.04168 D30 -3.10016 -0.00035 0.00000 -0.00238 -0.00238 -3.10254 D31 -3.11492 -0.00051 0.00000 -0.00320 -0.00319 -3.11811 D32 0.02378 -0.00017 0.00000 -0.00292 -0.00292 0.02085 D33 0.19713 -0.00007 0.00000 0.00134 0.00134 0.19847 D34 -1.87590 0.00002 0.00000 0.00212 0.00212 -1.87378 D35 2.26986 0.00004 0.00000 0.00170 0.00170 2.27156 D36 -0.20406 0.00011 0.00000 -0.00115 -0.00115 -0.20521 D37 1.86568 0.00004 0.00000 -0.00135 -0.00136 1.86432 D38 -2.27464 -0.00006 0.00000 -0.00229 -0.00229 -2.27692 Item Value Threshold Converged? Maximum Force 0.005328 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.171011 0.001800 NO RMS Displacement 0.025057 0.001200 NO Predicted change in Energy=-6.663955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.955688 0.765884 1.517680 2 6 0 -0.003670 0.089300 1.208517 3 6 0 1.200196 -0.097880 2.058854 4 6 0 2.460749 0.186395 1.498742 5 6 0 3.539718 0.149842 2.346281 6 6 0 3.405563 -0.158655 3.693796 7 6 0 2.180690 -0.427015 4.263932 8 6 0 1.066636 -0.366631 3.420855 9 1 0 0.076869 -0.533240 3.826090 10 1 0 2.086700 -0.656038 5.317009 11 8 0 4.629491 -0.108372 4.303650 12 6 0 5.584974 0.092124 3.251435 13 8 0 4.855473 0.421261 2.062889 14 1 0 6.144946 -0.834815 3.091202 15 1 0 6.243198 0.919530 3.514395 16 1 0 2.575306 0.425266 0.448392 17 1 0 0.057207 -0.353976 0.191566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208174 0.000000 3 C 2.384700 1.485733 0.000000 4 C 3.465286 2.483348 1.408380 0.000000 5 C 4.612458 3.722066 2.370094 1.372528 0.000000 6 C 4.960924 4.226224 2.745974 2.414539 1.388873 7 C 4.336101 3.791249 2.435583 2.846222 2.420146 8 C 2.999077 2.499574 1.394672 2.438012 2.745467 9 H 2.843001 2.691790 2.138813 3.408417 3.827240 10 H 5.070788 4.669570 3.422426 3.927947 3.403811 11 O 6.302395 5.575402 4.098693 3.557786 2.255122 12 C 6.800009 5.950334 4.548036 3.583519 2.237344 13 O 5.846846 4.944838 3.691961 2.471463 1.373022 14 H 7.446960 6.496458 5.104838 4.141510 2.882997 15 H 7.472245 6.710419 5.346550 4.348249 3.043964 16 H 3.705039 2.709571 2.181329 1.083244 2.146609 17 H 2.009631 1.111030 2.204262 2.788856 4.126077 6 7 8 9 10 6 C 0.000000 7 C 1.377456 0.000000 8 C 2.363964 1.398406 0.000000 9 H 3.352316 2.151523 1.082411 0.000000 10 H 2.149793 1.081784 2.172484 2.505462 0.000000 11 O 1.368375 2.469765 3.679668 4.597276 2.791527 12 C 2.237947 3.589402 4.544726 5.573198 4.130891 13 O 2.257964 3.566318 4.101235 5.182182 4.406356 14 H 2.885227 4.154145 5.110489 6.119850 4.632013 15 H 3.040862 4.344993 5.334768 6.342816 4.796698 16 H 3.400432 3.929433 3.426181 4.309265 5.011126 17 H 4.849253 4.593329 3.383402 3.638995 5.520892 11 12 13 14 15 11 O 0.000000 12 C 1.435375 0.000000 13 O 2.313566 1.432880 0.000000 14 H 2.072282 1.094742 2.073136 0.000000 15 H 2.069675 1.089498 2.069039 1.807338 0.000000 16 H 4.400847 4.126274 2.793883 4.616771 4.806049 17 H 6.154294 6.333878 5.208282 6.760152 7.136490 16 17 16 H 0.000000 17 H 2.648395 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2410553 0.7070738 0.5939513 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8056709730 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.23D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.014020 0.042955 -0.012967 Rot= 0.999997 -0.002192 0.000940 0.000835 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.258047538 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003679155 -0.007019098 0.003811534 2 6 0.005678787 0.007371442 -0.006843390 3 6 -0.002357139 0.006927447 0.005176596 4 6 0.000612324 -0.006652550 -0.002334065 5 6 0.000160599 -0.000009175 0.000036089 6 6 0.000213909 -0.000025303 0.000006318 7 6 -0.000244030 0.000082053 -0.000055157 8 6 -0.000050336 -0.000412197 -0.000064214 9 1 0.000005967 0.000016353 0.000002579 10 1 0.000071610 -0.000007543 0.000007600 11 8 -0.000057092 0.000032318 0.000045408 12 6 -0.000034994 0.000015778 -0.000062714 13 8 -0.000143180 -0.000069535 0.000069624 14 1 0.000008150 0.000000585 -0.000011110 15 1 0.000003207 -0.000004744 0.000001796 16 1 -0.000042767 -0.000008270 0.000019598 17 1 -0.000145859 -0.000237562 0.000193509 ------------------------------------------------------------------- Cartesian Forces: Max 0.007371442 RMS 0.002588274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009593868 RMS 0.001374526 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 27 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.81D-04 DEPred=-6.66D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.5968D+00 5.7842D-01 Trust test= 1.02D+00 RLast= 1.93D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.01241 0.01703 0.01966 0.02123 Eigenvalues --- 0.02203 0.02229 0.02442 0.02843 0.02996 Eigenvalues --- 0.04637 0.09009 0.09647 0.09817 0.11628 Eigenvalues --- 0.12328 0.13566 0.15471 0.15998 0.17686 Eigenvalues --- 0.19174 0.20830 0.22112 0.22422 0.23193 Eigenvalues --- 0.27019 0.30757 0.31675 0.31974 0.33754 Eigenvalues --- 0.34716 0.35498 0.35676 0.35804 0.35830 Eigenvalues --- 0.37014 0.40602 0.41814 0.43404 0.46065 Eigenvalues --- 0.48266 0.49858 0.51600 0.929981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.84846883D-06 EMin= 1.43353206D-03 Quartic linear search produced a step of 0.07945. Iteration 1 RMS(Cart)= 0.00436250 RMS(Int)= 0.00004218 Iteration 2 RMS(Cart)= 0.00002725 RMS(Int)= 0.00003461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003461 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28312 -0.00006 -0.00023 -0.00010 -0.00032 2.28280 R2 2.80763 0.00014 0.00054 0.00034 0.00088 2.80851 R3 2.09954 -0.00009 0.00004 -0.00026 -0.00022 2.09932 R4 2.66145 -0.00001 -0.00017 0.00017 0.00001 2.66146 R5 2.63555 -0.00010 -0.00024 0.00003 -0.00020 2.63535 R6 2.59370 0.00007 0.00005 0.00019 0.00024 2.59394 R7 2.04703 -0.00003 0.00000 -0.00008 -0.00008 2.04695 R8 2.62459 0.00008 0.00008 -0.00010 -0.00003 2.62456 R9 2.59464 -0.00018 -0.00001 -0.00034 -0.00035 2.59428 R10 2.60301 0.00019 -0.00005 0.00018 0.00013 2.60314 R11 2.58585 -0.00004 0.00016 -0.00002 0.00014 2.58600 R12 2.64260 -0.00006 0.00018 -0.00016 0.00002 2.64262 R13 2.04428 0.00000 -0.00000 0.00000 -0.00000 2.04427 R14 2.04546 -0.00001 0.00001 -0.00007 -0.00006 2.04540 R15 2.71247 0.00003 -0.00008 0.00010 0.00002 2.71248 R16 2.70775 -0.00006 0.00005 -0.00016 -0.00011 2.70764 R17 2.06876 0.00001 0.00001 0.00002 0.00003 2.06880 R18 2.05885 -0.00000 0.00000 -0.00002 -0.00002 2.05884 A1 2.16830 0.00016 0.00023 -0.00092 -0.00088 2.16743 A2 2.09535 0.00031 0.00039 0.00054 0.00075 2.09610 A3 2.01441 0.00034 0.00080 0.00036 0.00097 2.01538 A4 2.06257 0.00010 -0.00027 0.00204 0.00174 2.06431 A5 2.10088 -0.00016 0.00010 -0.00088 -0.00081 2.10008 A6 2.10946 0.00041 0.00042 0.00019 0.00059 2.11005 A7 2.04053 -0.00023 -0.00025 -0.00011 -0.00035 2.04018 A8 2.12326 0.00007 0.00027 -0.00018 0.00009 2.12336 A9 2.11939 0.00016 -0.00002 0.00028 0.00025 2.11965 A10 2.12833 -0.00000 0.00005 0.00006 0.00011 2.12844 A11 2.24032 -0.00001 -0.00009 -0.00000 -0.00009 2.24023 A12 1.91423 0.00001 0.00004 -0.00006 -0.00003 1.91421 A13 2.13028 0.00003 0.00002 -0.00011 -0.00009 2.13019 A14 1.91543 -0.00000 -0.00007 0.00012 0.00005 1.91548 A15 2.23706 -0.00002 0.00005 -0.00002 0.00004 2.23710 A16 2.03808 0.00004 -0.00001 0.00024 0.00023 2.03831 A17 2.11932 -0.00008 0.00013 -0.00066 -0.00053 2.11879 A18 2.12564 0.00005 -0.00012 0.00045 0.00032 2.12596 A19 2.11857 -0.00020 -0.00020 -0.00012 -0.00031 2.11826 A20 2.07469 0.00010 0.00037 -0.00021 0.00016 2.07485 A21 2.08992 0.00010 -0.00017 0.00033 0.00016 2.09008 A22 1.84816 -0.00005 -0.00001 -0.00030 -0.00031 1.84785 A23 1.87679 0.00003 0.00005 -0.00003 0.00002 1.87681 A24 1.90659 -0.00002 -0.00000 0.00018 0.00018 1.90677 A25 1.90849 0.00002 0.00007 0.00003 0.00010 1.90859 A26 1.91081 -0.00003 -0.00007 -0.00015 -0.00023 1.91059 A27 1.91064 0.00001 -0.00003 -0.00001 -0.00004 1.91060 A28 1.94908 -0.00000 -0.00001 -0.00002 -0.00003 1.94905 A29 1.84551 0.00003 -0.00003 0.00006 0.00003 1.84554 D1 -2.19912 -0.00959 -0.00000 0.00000 -0.00000 -2.19912 D2 0.79029 -0.00698 0.00180 0.00994 0.01173 0.80202 D3 0.83360 -0.00101 0.00960 -0.00023 0.00938 0.84298 D4 -2.46018 0.00160 0.01139 0.00971 0.02111 -2.43907 D5 3.01791 0.00137 0.00085 0.00701 0.00787 3.02577 D6 -0.12133 0.00155 0.00101 0.00732 0.00833 -0.11300 D7 0.02928 -0.00121 -0.00092 -0.00289 -0.00381 0.02547 D8 -3.10995 -0.00103 -0.00076 -0.00258 -0.00335 -3.11330 D9 -3.03955 -0.00139 -0.00097 -0.00630 -0.00727 -3.04682 D10 0.10465 -0.00159 -0.00099 -0.00771 -0.00870 0.09595 D11 -0.05428 0.00127 0.00080 0.00407 0.00487 -0.04940 D12 3.08992 0.00107 0.00078 0.00266 0.00344 3.09336 D13 0.00544 0.00050 0.00049 0.00054 0.00103 0.00647 D14 -3.10712 0.00037 0.00041 0.00067 0.00108 -3.10604 D15 -3.13850 0.00032 0.00034 0.00023 0.00057 -3.13793 D16 0.03212 0.00019 0.00026 0.00036 0.00063 0.03275 D17 -0.01685 0.00019 0.00010 0.00076 0.00086 -0.01599 D18 -3.12955 -0.00003 -0.00004 0.00084 0.00080 -3.12875 D19 3.10057 0.00030 0.00016 0.00065 0.00081 3.10138 D20 -0.01213 0.00008 0.00002 0.00073 0.00076 -0.01138 D21 -3.03210 0.00003 0.00010 -0.00010 0.00001 -3.03209 D22 0.13566 -0.00009 0.00003 0.00002 0.00006 0.13572 D23 -0.00679 -0.00018 -0.00025 0.00028 0.00003 -0.00675 D24 -3.13025 -0.00039 -0.00020 -0.00114 -0.00135 -3.13160 D25 3.10022 0.00010 -0.00009 0.00019 0.00010 3.10032 D26 -0.02324 -0.00012 -0.00004 -0.00124 -0.00128 -0.02453 D27 -0.11674 -0.00003 -0.00008 -0.00113 -0.00121 -0.11795 D28 3.05599 -0.00027 -0.00023 -0.00104 -0.00126 3.05473 D29 0.04168 -0.00056 -0.00021 -0.00266 -0.00287 0.03881 D30 -3.10254 -0.00035 -0.00019 -0.00124 -0.00143 -3.10396 D31 -3.11811 -0.00035 -0.00025 -0.00124 -0.00149 -3.11961 D32 0.02085 -0.00014 -0.00023 0.00018 -0.00005 0.02080 D33 0.19847 -0.00003 0.00011 0.00112 0.00122 0.19969 D34 -1.87378 0.00000 0.00017 0.00121 0.00138 -1.87240 D35 2.27156 0.00001 0.00014 0.00111 0.00124 2.27280 D36 -0.20521 0.00007 -0.00009 -0.00072 -0.00082 -0.20603 D37 1.86432 0.00004 -0.00011 -0.00061 -0.00072 1.86361 D38 -2.27692 0.00002 -0.00018 -0.00074 -0.00092 -2.27785 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.027322 0.001800 NO RMS Displacement 0.004361 0.001200 NO Predicted change in Energy=-7.216572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.956785 0.765814 1.513831 2 6 0 -0.004226 0.088854 1.207840 3 6 0 1.200617 -0.090724 2.059247 4 6 0 2.461559 0.191661 1.499046 5 6 0 3.540471 0.152357 2.346739 6 6 0 3.405906 -0.158129 3.693743 7 6 0 2.180684 -0.426833 4.263131 8 6 0 1.066717 -0.364785 3.420045 9 1 0 0.076932 -0.532901 3.824530 10 1 0 2.086993 -0.658578 5.315637 11 8 0 4.629774 -0.109371 4.304010 12 6 0 5.585442 0.090627 3.251856 13 8 0 4.856391 0.422599 2.063892 14 1 0 6.143633 -0.837144 3.090112 15 1 0 6.245335 0.916430 3.515628 16 1 0 2.576347 0.431536 0.448994 17 1 0 0.052569 -0.368434 0.197005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208004 0.000000 3 C 2.384433 1.486200 0.000000 4 C 3.466258 2.485048 1.408382 0.000000 5 C 4.614691 3.723708 2.369949 1.372654 0.000000 6 C 4.963744 4.227258 2.745800 2.414713 1.388859 7 C 4.338752 3.791381 2.435283 2.846329 2.420132 8 C 3.001077 2.499312 1.394565 2.438330 2.745703 9 H 2.845094 2.690768 2.138787 3.408711 3.827473 10 H 5.074170 4.669673 3.422309 3.928049 3.403612 11 O 6.305608 5.576694 4.098588 3.558033 2.255215 12 C 6.802745 5.951671 4.547735 3.583461 2.237175 13 O 5.849220 4.946697 3.691640 2.471357 1.372836 14 H 7.447823 6.495890 5.104237 4.140966 2.882389 15 H 7.476657 6.713254 5.346455 4.348431 3.044076 16 H 3.705218 2.711574 2.181353 1.083201 2.146837 17 H 2.009812 1.110912 2.205240 2.795040 4.130138 6 7 8 9 10 6 C 0.000000 7 C 1.377524 0.000000 8 C 2.364196 1.398415 0.000000 9 H 3.352555 2.151603 1.082379 0.000000 10 H 2.149540 1.081782 2.172682 2.505901 0.000000 11 O 1.368450 2.469918 3.679946 4.597570 2.791192 12 C 2.237749 3.589264 4.544729 5.573188 4.130332 13 O 2.257779 3.566174 4.101312 5.182283 4.405946 14 H 2.884542 4.153227 5.109507 6.118562 4.630463 15 H 3.041177 4.345630 5.335610 6.343908 4.797133 16 H 3.400627 3.929502 3.426405 4.309461 5.011190 17 H 4.849358 4.589734 3.378831 3.631332 5.515746 11 12 13 14 15 11 O 0.000000 12 C 1.435385 0.000000 13 O 2.313542 1.432822 0.000000 14 H 2.072432 1.094759 2.072938 0.000000 15 H 2.069747 1.089489 2.068954 1.807327 0.000000 16 H 4.401169 4.126367 2.794025 4.616339 4.806333 17 H 6.155112 6.336839 5.214183 6.759499 7.142442 16 17 16 H 0.000000 17 H 2.659494 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2434888 0.7066416 0.5936343 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7669592231 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.23D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.001794 0.004323 -0.002003 Rot= 1.000000 -0.000216 0.000147 0.000020 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.258055289 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003682664 -0.006665379 0.003668236 2 6 0.005511170 0.006786714 -0.006286331 3 6 -0.002273024 0.006333045 0.004704143 4 6 0.000538632 -0.006462894 -0.002110009 5 6 0.000052899 0.000013162 -0.000021454 6 6 0.000009711 -0.000014144 0.000069138 7 6 -0.000016108 0.000009439 -0.000031863 8 6 -0.000057009 -0.000018893 -0.000063400 9 1 -0.000003714 0.000010048 0.000020826 10 1 0.000022609 -0.000008148 0.000011202 11 8 -0.000018306 0.000018932 -0.000019829 12 6 0.000004664 -0.000000197 -0.000034686 13 8 -0.000070098 -0.000021960 0.000013591 14 1 0.000005953 -0.000004691 0.000012067 15 1 -0.000001548 -0.000005491 0.000015008 16 1 -0.000021369 0.000005816 0.000012208 17 1 -0.000001799 0.000024640 0.000041152 ------------------------------------------------------------------- Cartesian Forces: Max 0.006786714 RMS 0.002430767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009180486 RMS 0.001313723 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 27 out of 41 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 1 2 3 DE= -7.75D-06 DEPred=-7.22D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 1.5968D+00 9.6406D-02 Trust test= 1.07D+00 RLast= 3.21D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00143 0.01147 0.01703 0.01964 0.02125 Eigenvalues --- 0.02201 0.02229 0.02441 0.02850 0.03002 Eigenvalues --- 0.04693 0.09008 0.09646 0.09816 0.11616 Eigenvalues --- 0.12328 0.13569 0.15470 0.15948 0.17648 Eigenvalues --- 0.19175 0.20878 0.22121 0.22412 0.23232 Eigenvalues --- 0.27066 0.30757 0.31673 0.31942 0.33754 Eigenvalues --- 0.34716 0.35497 0.35676 0.35801 0.35830 Eigenvalues --- 0.37020 0.40589 0.41802 0.43413 0.46050 Eigenvalues --- 0.48266 0.49854 0.51553 0.931451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.39750590D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06065 -0.06065 Iteration 1 RMS(Cart)= 0.00053865 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28280 0.00010 -0.00002 0.00012 0.00010 2.28290 R2 2.80851 0.00001 0.00005 -0.00001 0.00004 2.80855 R3 2.09932 -0.00005 -0.00001 -0.00012 -0.00014 2.09918 R4 2.66146 -0.00009 0.00000 -0.00005 -0.00005 2.66141 R5 2.63535 -0.00010 -0.00001 -0.00005 -0.00006 2.63529 R6 2.59394 0.00000 0.00001 -0.00004 -0.00002 2.59392 R7 2.04695 -0.00001 -0.00000 -0.00003 -0.00004 2.04692 R8 2.62456 0.00010 -0.00000 0.00010 0.00010 2.62466 R9 2.59428 -0.00007 -0.00002 -0.00010 -0.00012 2.59416 R10 2.60314 0.00006 0.00001 -0.00004 -0.00004 2.60311 R11 2.58600 -0.00002 0.00001 -0.00007 -0.00006 2.58594 R12 2.64262 -0.00000 0.00000 0.00003 0.00003 2.64265 R13 2.04427 0.00001 -0.00000 0.00003 0.00003 2.04430 R14 2.04540 0.00001 -0.00000 0.00003 0.00002 2.04542 R15 2.71248 0.00001 0.00000 -0.00003 -0.00003 2.71246 R16 2.70764 -0.00001 -0.00001 -0.00003 -0.00003 2.70761 R17 2.06880 0.00001 0.00000 0.00003 0.00004 2.06883 R18 2.05884 -0.00000 -0.00000 -0.00002 -0.00002 2.05882 A1 2.16743 0.00027 -0.00005 0.00018 0.00013 2.16756 A2 2.09610 0.00021 0.00005 -0.00017 -0.00013 2.09597 A3 2.01538 0.00021 0.00006 -0.00005 0.00001 2.01539 A4 2.06431 0.00005 0.00011 0.00021 0.00032 2.06463 A5 2.10008 -0.00009 -0.00005 -0.00034 -0.00039 2.09969 A6 2.11005 0.00034 0.00004 0.00013 0.00017 2.11022 A7 2.04018 -0.00017 -0.00002 -0.00008 -0.00010 2.04008 A8 2.12336 0.00007 0.00001 -0.00010 -0.00010 2.12326 A9 2.11965 0.00011 0.00002 0.00018 0.00020 2.11984 A10 2.12844 -0.00001 0.00001 0.00001 0.00002 2.12847 A11 2.24023 -0.00000 -0.00001 -0.00002 -0.00002 2.24021 A12 1.91421 0.00002 -0.00000 0.00001 0.00000 1.91421 A13 2.13019 0.00005 -0.00001 -0.00000 -0.00001 2.13018 A14 1.91548 -0.00004 0.00000 -0.00007 -0.00007 1.91541 A15 2.23710 -0.00001 0.00000 0.00007 0.00008 2.23717 A16 2.03831 -0.00000 0.00001 0.00001 0.00002 2.03833 A17 2.11879 -0.00002 -0.00003 -0.00012 -0.00015 2.11864 A18 2.12596 0.00002 0.00002 0.00011 0.00013 2.12609 A19 2.11826 -0.00017 -0.00002 -0.00007 -0.00009 2.11817 A20 2.07485 0.00010 0.00001 0.00014 0.00015 2.07499 A21 2.09008 0.00007 0.00001 -0.00006 -0.00005 2.09002 A22 1.84785 0.00001 -0.00002 -0.00002 -0.00004 1.84781 A23 1.87681 0.00001 0.00000 -0.00005 -0.00005 1.87676 A24 1.90677 -0.00004 0.00001 -0.00006 -0.00005 1.90672 A25 1.90859 0.00001 0.00001 -0.00010 -0.00010 1.90849 A26 1.91059 -0.00000 -0.00001 0.00013 0.00011 1.91070 A27 1.91060 0.00002 -0.00000 0.00011 0.00011 1.91071 A28 1.94905 -0.00000 -0.00000 -0.00002 -0.00002 1.94903 A29 1.84554 0.00001 0.00000 -0.00004 -0.00004 1.84549 D1 -2.19912 -0.00918 -0.00000 0.00000 0.00000 -2.19912 D2 0.80202 -0.00676 0.00071 0.00006 0.00078 0.80280 D3 0.84298 -0.00122 0.00057 -0.00048 0.00009 0.84307 D4 -2.43907 0.00120 0.00128 -0.00041 0.00087 -2.43820 D5 3.02577 0.00128 0.00048 0.00029 0.00077 3.02654 D6 -0.11300 0.00145 0.00051 0.00027 0.00078 -0.11223 D7 0.02547 -0.00111 -0.00023 0.00026 0.00003 0.02550 D8 -3.11330 -0.00095 -0.00020 0.00024 0.00003 -3.11327 D9 -3.04682 -0.00131 -0.00044 -0.00018 -0.00062 -3.04744 D10 0.09595 -0.00147 -0.00053 -0.00037 -0.00089 0.09505 D11 -0.04940 0.00115 0.00030 -0.00010 0.00020 -0.04921 D12 3.09336 0.00099 0.00021 -0.00029 -0.00008 3.09328 D13 0.00647 0.00048 0.00006 -0.00026 -0.00020 0.00627 D14 -3.10604 0.00034 0.00007 -0.00028 -0.00021 -3.10625 D15 -3.13793 0.00031 0.00003 -0.00024 -0.00021 -3.13814 D16 0.03275 0.00017 0.00004 -0.00026 -0.00022 0.03253 D17 -0.01599 0.00017 0.00005 0.00011 0.00016 -0.01583 D18 -3.12875 -0.00005 0.00005 0.00018 0.00023 -3.12852 D19 3.10138 0.00028 0.00005 0.00012 0.00017 3.10155 D20 -0.01138 0.00006 0.00005 0.00020 0.00024 -0.01114 D21 -3.03209 0.00004 0.00000 0.00034 0.00034 -3.03175 D22 0.13572 -0.00008 0.00000 0.00033 0.00033 0.13605 D23 -0.00675 -0.00018 0.00000 0.00006 0.00006 -0.00669 D24 -3.13160 -0.00036 -0.00008 -0.00005 -0.00013 -3.13172 D25 3.10032 0.00008 0.00001 -0.00003 -0.00003 3.10029 D26 -0.02453 -0.00010 -0.00008 -0.00014 -0.00022 -0.02474 D27 -0.11795 -0.00002 -0.00007 -0.00063 -0.00071 -0.11865 D28 3.05473 -0.00026 -0.00008 -0.00055 -0.00063 3.05411 D29 0.03881 -0.00048 -0.00017 -0.00007 -0.00024 0.03857 D30 -3.10396 -0.00032 -0.00009 0.00012 0.00004 -3.10393 D31 -3.11961 -0.00030 -0.00009 0.00004 -0.00005 -3.11966 D32 0.02080 -0.00014 -0.00000 0.00023 0.00023 0.02103 D33 0.19969 -0.00003 0.00007 0.00083 0.00090 0.20059 D34 -1.87240 -0.00001 0.00008 0.00074 0.00082 -1.87157 D35 2.27280 0.00001 0.00008 0.00087 0.00095 2.27375 D36 -0.20603 0.00006 -0.00005 -0.00071 -0.00076 -0.20678 D37 1.86361 0.00002 -0.00004 -0.00074 -0.00078 1.86282 D38 -2.27785 0.00003 -0.00006 -0.00061 -0.00067 -2.27852 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001838 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-8.861966D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.957193 0.765063 1.513664 2 6 0 -0.004271 0.088409 1.207918 3 6 0 1.200826 -0.090248 2.059198 4 6 0 2.461710 0.192350 1.499041 5 6 0 3.540559 0.152838 2.346783 6 6 0 3.405911 -0.157816 3.693794 7 6 0 2.180678 -0.426661 4.263045 8 6 0 1.066755 -0.364675 3.419873 9 1 0 0.076966 -0.532884 3.824340 10 1 0 2.087090 -0.658630 5.315528 11 8 0 4.629730 -0.108930 4.304077 12 6 0 5.585426 0.090344 3.251831 13 8 0 4.856452 0.422975 2.064025 14 1 0 6.142875 -0.837891 3.090058 15 1 0 6.245998 0.915566 3.515683 16 1 0 2.576343 0.432509 0.449056 17 1 0 0.052505 -0.369340 0.197371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208057 0.000000 3 C 2.384578 1.486222 0.000000 4 C 3.466571 2.485280 1.408356 0.000000 5 C 4.615050 3.723840 2.369841 1.372641 0.000000 6 C 4.964005 4.227238 2.745700 2.414762 1.388912 7 C 4.338840 3.791187 2.435205 2.846379 2.420157 8 C 3.001051 2.499025 1.394533 2.438396 2.745733 9 H 2.844886 2.690403 2.138858 3.408810 3.827515 10 H 5.074321 4.669509 3.422310 3.928114 3.403601 11 O 6.305869 5.576657 4.098440 3.557992 2.255175 12 C 6.803113 5.951664 4.547495 3.583334 2.237074 13 O 5.849649 4.946866 3.691480 2.471273 1.372771 14 H 7.447513 6.495220 5.103478 4.140496 2.882022 15 H 7.477747 6.713854 5.346660 4.348647 3.044254 16 H 3.705383 2.711797 2.181256 1.083182 2.146926 17 H 2.009723 1.110839 2.205206 2.795373 4.130274 6 7 8 9 10 6 C 0.000000 7 C 1.377505 0.000000 8 C 2.364207 1.398429 0.000000 9 H 3.352550 2.151592 1.082391 0.000000 10 H 2.149448 1.081799 2.172786 2.506003 0.000000 11 O 1.368418 2.469918 3.679947 4.597558 2.791097 12 C 2.237678 3.589173 4.544631 5.573088 4.130153 13 O 2.257772 3.566138 4.101283 5.182265 4.405850 14 H 2.884090 4.152592 5.108787 6.117798 4.629713 15 H 3.041376 4.345912 5.335987 6.344307 4.797296 16 H 3.400733 3.929533 3.426385 4.309456 5.011237 17 H 4.849232 4.589347 3.378349 3.630737 5.515320 11 12 13 14 15 11 O 0.000000 12 C 1.435370 0.000000 13 O 2.313473 1.432805 0.000000 14 H 2.072398 1.094778 2.073019 0.000000 15 H 2.069657 1.089479 2.069008 1.807319 0.000000 16 H 4.401220 4.126403 2.794121 4.616162 4.806653 17 H 6.154985 6.336739 5.214410 6.758682 7.142936 16 17 16 H 0.000000 17 H 2.660088 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2439799 0.7066094 0.5936108 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7688920638 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.23D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000093 -0.000290 -0.000108 Rot= 1.000000 0.000003 0.000010 -0.000046 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(RB3LYP) = -534.258055393 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003604374 -0.006707565 0.003672838 2 6 0.005462162 0.006863386 -0.006286462 3 6 -0.002367669 0.006298479 0.004706514 4 6 0.000515762 -0.006464023 -0.002095116 5 6 0.000023795 0.000000546 -0.000004331 6 6 -0.000007122 -0.000000233 0.000012334 7 6 -0.000000718 -0.000004027 -0.000006829 8 6 -0.000021083 0.000006787 -0.000016875 9 1 0.000002007 0.000003464 0.000003310 10 1 0.000007921 -0.000002899 0.000001782 11 8 -0.000002827 0.000004895 0.000001980 12 6 0.000013212 0.000001257 -0.000006648 13 8 -0.000019756 -0.000006541 0.000010162 14 1 -0.000000337 0.000000392 -0.000003125 15 1 -0.000001141 -0.000000926 0.000001536 16 1 -0.000003527 0.000001814 0.000002884 17 1 0.000003694 0.000005195 0.000006046 ------------------------------------------------------------------- Cartesian Forces: Max 0.006863386 RMS 0.002432635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009174629 RMS 0.001312739 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 27 out of 41 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 1 2 3 4 DE= -1.04D-07 DEPred=-8.86D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.17D-03 DXMaxT set to 9.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00141 0.01148 0.01705 0.01970 0.02125 Eigenvalues --- 0.02158 0.02229 0.02450 0.02839 0.03043 Eigenvalues --- 0.04595 0.09031 0.09685 0.09817 0.11485 Eigenvalues --- 0.12306 0.13570 0.15380 0.15575 0.17154 Eigenvalues --- 0.19103 0.20834 0.22162 0.22417 0.23139 Eigenvalues --- 0.26509 0.30569 0.31433 0.31900 0.33759 Eigenvalues --- 0.34709 0.35510 0.35696 0.35721 0.35832 Eigenvalues --- 0.37015 0.40542 0.41629 0.43163 0.45857 Eigenvalues --- 0.48267 0.49723 0.51800 0.923771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.53683777D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31484 -0.32589 0.01106 Iteration 1 RMS(Cart)= 0.00012984 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28290 0.00002 0.00004 -0.00001 0.00002 2.28292 R2 2.80855 0.00000 0.00000 0.00001 0.00001 2.80856 R3 2.09918 -0.00001 -0.00004 0.00001 -0.00003 2.09915 R4 2.66141 -0.00007 -0.00002 0.00000 -0.00001 2.66140 R5 2.63529 -0.00008 -0.00002 -0.00000 -0.00002 2.63526 R6 2.59392 0.00001 -0.00001 0.00002 0.00001 2.59393 R7 2.04692 -0.00000 -0.00001 0.00000 -0.00001 2.04691 R8 2.62466 0.00007 0.00003 -0.00001 0.00002 2.62468 R9 2.59416 -0.00002 -0.00003 -0.00001 -0.00005 2.59411 R10 2.60311 0.00007 -0.00001 0.00000 -0.00001 2.60310 R11 2.58594 0.00001 -0.00002 0.00003 0.00001 2.58595 R12 2.64265 0.00000 0.00001 0.00001 0.00002 2.64267 R13 2.04430 0.00000 0.00001 -0.00000 0.00001 2.04431 R14 2.04542 -0.00000 0.00001 -0.00001 -0.00000 2.04542 R15 2.71246 0.00002 -0.00001 0.00003 0.00002 2.71247 R16 2.70761 -0.00001 -0.00001 -0.00001 -0.00002 2.70759 R17 2.06883 -0.00000 0.00001 -0.00001 0.00001 2.06884 R18 2.05882 -0.00000 -0.00001 -0.00000 -0.00001 2.05881 A1 2.16756 0.00024 0.00005 -0.00002 0.00003 2.16759 A2 2.09597 0.00023 -0.00005 0.00004 -0.00001 2.09597 A3 2.01539 0.00022 -0.00001 -0.00002 -0.00003 2.01536 A4 2.06463 0.00001 0.00008 -0.00001 0.00007 2.06470 A5 2.09969 -0.00003 -0.00011 0.00002 -0.00010 2.09959 A6 2.11022 0.00031 0.00005 -0.00001 0.00003 2.11025 A7 2.04008 -0.00016 -0.00003 0.00002 -0.00001 2.04007 A8 2.12326 0.00007 -0.00003 0.00000 -0.00003 2.12323 A9 2.11984 0.00008 0.00006 -0.00002 0.00004 2.11988 A10 2.12847 -0.00001 0.00001 -0.00002 -0.00001 2.12846 A11 2.24021 0.00001 -0.00001 0.00002 0.00001 2.24022 A12 1.91421 0.00001 0.00000 -0.00000 -0.00000 1.91421 A13 2.13018 0.00005 -0.00000 -0.00000 -0.00000 2.13018 A14 1.91541 -0.00003 -0.00002 -0.00000 -0.00002 1.91538 A15 2.23717 -0.00002 0.00002 0.00000 0.00002 2.23720 A16 2.03833 -0.00000 0.00000 0.00001 0.00001 2.03834 A17 2.11864 -0.00000 -0.00004 -0.00003 -0.00007 2.11857 A18 2.12609 0.00001 0.00004 0.00002 0.00006 2.12615 A19 2.11817 -0.00015 -0.00003 -0.00001 -0.00003 2.11814 A20 2.07499 0.00008 0.00004 -0.00000 0.00004 2.07503 A21 2.09002 0.00007 -0.00002 0.00001 -0.00001 2.09002 A22 1.84781 0.00001 -0.00001 -0.00001 -0.00002 1.84779 A23 1.87676 0.00001 -0.00002 -0.00002 -0.00003 1.87673 A24 1.90672 -0.00003 -0.00002 0.00003 0.00002 1.90674 A25 1.90849 0.00002 -0.00003 0.00002 -0.00001 1.90848 A26 1.91070 -0.00002 0.00004 -0.00006 -0.00002 1.91068 A27 1.91071 0.00001 0.00003 -0.00001 0.00003 1.91074 A28 1.94903 0.00000 -0.00001 0.00003 0.00002 1.94904 A29 1.84549 0.00001 -0.00001 0.00002 0.00000 1.84550 D1 -2.19912 -0.00917 0.00000 0.00000 0.00000 -2.19912 D2 0.80280 -0.00677 0.00012 -0.00003 0.00010 0.80290 D3 0.84307 -0.00122 -0.00008 0.00002 -0.00005 0.84301 D4 -2.43820 0.00119 0.00004 0.00000 0.00004 -2.43816 D5 3.02654 0.00127 0.00016 -0.00002 0.00013 3.02668 D6 -0.11223 0.00144 0.00015 0.00000 0.00016 -0.11207 D7 0.02550 -0.00112 0.00005 -0.00000 0.00005 0.02555 D8 -3.11327 -0.00095 0.00005 0.00002 0.00007 -3.11320 D9 -3.04744 -0.00130 -0.00011 -0.00007 -0.00018 -3.04762 D10 0.09505 -0.00146 -0.00018 0.00001 -0.00017 0.09488 D11 -0.04921 0.00115 0.00001 -0.00009 -0.00008 -0.04929 D12 3.09328 0.00099 -0.00006 -0.00001 -0.00007 3.09321 D13 0.00627 0.00048 -0.00007 0.00005 -0.00003 0.00624 D14 -3.10625 0.00035 -0.00008 0.00010 0.00002 -3.10623 D15 -3.13814 0.00031 -0.00007 0.00002 -0.00005 -3.13819 D16 0.03253 0.00018 -0.00008 0.00008 0.00000 0.03253 D17 -0.01583 0.00017 0.00004 -0.00000 0.00004 -0.01579 D18 -3.12852 -0.00005 0.00006 -0.00001 0.00005 -3.12846 D19 3.10155 0.00028 0.00005 -0.00005 -0.00000 3.10155 D20 -0.01114 0.00006 0.00007 -0.00006 0.00001 -0.01113 D21 -3.03175 0.00004 0.00011 0.00001 0.00012 -3.03163 D22 0.13605 -0.00008 0.00010 0.00006 0.00017 0.13621 D23 -0.00669 -0.00018 0.00002 -0.00009 -0.00007 -0.00676 D24 -3.13172 -0.00036 -0.00003 -0.00003 -0.00006 -3.13178 D25 3.10029 0.00008 -0.00001 -0.00007 -0.00008 3.10021 D26 -0.02474 -0.00009 -0.00005 -0.00002 -0.00007 -0.02482 D27 -0.11865 -0.00001 -0.00021 0.00003 -0.00018 -0.11883 D28 3.05411 -0.00025 -0.00018 0.00002 -0.00016 3.05394 D29 0.03857 -0.00047 -0.00004 0.00013 0.00009 0.03866 D30 -3.10393 -0.00032 0.00003 0.00005 0.00008 -3.10385 D31 -3.11966 -0.00030 0.00000 0.00008 0.00008 -3.11958 D32 0.02103 -0.00014 0.00007 -0.00000 0.00007 0.02110 D33 0.20059 -0.00003 0.00027 0.00001 0.00028 0.20087 D34 -1.87157 0.00000 0.00024 0.00006 0.00031 -1.87127 D35 2.27375 0.00000 0.00028 -0.00000 0.00028 2.27403 D36 -0.20678 0.00006 -0.00023 -0.00004 -0.00027 -0.20706 D37 1.86282 0.00003 -0.00024 -0.00004 -0.00028 1.86254 D38 -2.27852 0.00002 -0.00020 -0.00005 -0.00026 -2.27877 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-3.484671D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2081 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4862 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4084 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3945 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.3726 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0832 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3889 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3728 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3775 -DE/DX = 0.0001 ! ! R11 R(6,11) 1.3684 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3984 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0824 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4354 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4328 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0895 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.1919 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.0904 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 115.4733 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 118.2944 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.3032 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9068 -DE/DX = 0.0003 ! ! A7 A(3,4,5) 116.8879 -DE/DX = -0.0002 ! ! A8 A(3,4,16) 121.6538 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 121.458 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 121.9521 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.3546 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6762 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.0502 -DE/DX = 0.0001 ! ! A14 A(5,6,11) 109.7448 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.1807 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.7876 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.3891 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.8162 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3621 -DE/DX = -0.0002 ! ! A20 A(3,8,9) 118.8883 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.7496 -DE/DX = 0.0001 ! ! A22 A(6,11,12) 105.8717 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5303 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.2471 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3487 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.4752 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4756 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.671 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.739 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -126.0002 -DE/DX = -0.0092 ! ! D2 D(1,2,3,8) 45.9972 -DE/DX = -0.0068 ! ! D3 D(17,2,3,4) 48.3041 -DE/DX = -0.0012 ! ! D4 D(17,2,3,8) -139.6984 -DE/DX = 0.0012 ! ! D5 D(2,3,4,5) 173.4082 -DE/DX = 0.0013 ! ! D6 D(2,3,4,16) -6.4302 -DE/DX = 0.0014 ! ! D7 D(8,3,4,5) 1.4612 -DE/DX = -0.0011 ! ! D8 D(8,3,4,16) -178.3772 -DE/DX = -0.0009 ! ! D9 D(2,3,8,7) -174.6053 -DE/DX = -0.0013 ! ! D10 D(2,3,8,9) 5.4461 -DE/DX = -0.0015 ! ! D11 D(4,3,8,7) -2.8194 -DE/DX = 0.0011 ! ! D12 D(4,3,8,9) 177.2321 -DE/DX = 0.001 ! ! D13 D(3,4,5,6) 0.359 -DE/DX = 0.0005 ! ! D14 D(3,4,5,13) -177.9751 -DE/DX = 0.0003 ! ! D15 D(16,4,5,6) -179.8023 -DE/DX = 0.0003 ! ! D16 D(16,4,5,13) 1.8636 -DE/DX = 0.0002 ! ! D17 D(4,5,6,7) -0.9069 -DE/DX = 0.0002 ! ! D18 D(4,5,6,11) -179.2508 -DE/DX = -0.0001 ! ! D19 D(13,5,6,7) 177.7058 -DE/DX = 0.0003 ! ! D20 D(13,5,6,11) -0.6381 -DE/DX = 0.0001 ! ! D21 D(4,5,13,12) -173.7062 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.7949 -DE/DX = -0.0001 ! ! D23 D(5,6,7,8) -0.3835 -DE/DX = -0.0002 ! ! D24 D(5,6,7,10) -179.4346 -DE/DX = -0.0004 ! ! D25 D(11,6,7,8) 177.6335 -DE/DX = 0.0001 ! ! D26 D(11,6,7,10) -1.4176 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -6.7983 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.9874 -DE/DX = -0.0003 ! ! D29 D(6,7,8,3) 2.21 -DE/DX = -0.0005 ! ! D30 D(6,7,8,9) -177.8419 -DE/DX = -0.0003 ! ! D31 D(10,7,8,3) -178.7432 -DE/DX = -0.0003 ! ! D32 D(10,7,8,9) 1.2048 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 11.4932 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -107.2333 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 130.2763 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -11.8479 -DE/DX = 0.0001 ! ! D37 D(14,12,13,5) 106.7319 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.5494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01628521 RMS(Int)= 0.01113235 Iteration 2 RMS(Cart)= 0.00051571 RMS(Int)= 0.01111779 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.01111779 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01111779 Iteration 1 RMS(Cart)= 0.00692453 RMS(Int)= 0.00474318 Iteration 2 RMS(Cart)= 0.00295661 RMS(Int)= 0.00529142 Iteration 3 RMS(Cart)= 0.00126337 RMS(Int)= 0.00580589 Iteration 4 RMS(Cart)= 0.00054012 RMS(Int)= 0.00606325 Iteration 5 RMS(Cart)= 0.00023097 RMS(Int)= 0.00617912 Iteration 6 RMS(Cart)= 0.00009878 RMS(Int)= 0.00622966 Iteration 7 RMS(Cart)= 0.00004225 RMS(Int)= 0.00625145 Iteration 8 RMS(Cart)= 0.00001807 RMS(Int)= 0.00626080 Iteration 9 RMS(Cart)= 0.00000773 RMS(Int)= 0.00626481 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00626652 Iteration 11 RMS(Cart)= 0.00000141 RMS(Int)= 0.00626726 Iteration 12 RMS(Cart)= 0.00000060 RMS(Int)= 0.00626757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.893384 0.860156 1.476246 2 6 0 -0.013569 0.072933 1.217242 3 6 0 1.194982 -0.123433 2.059705 4 6 0 2.453794 0.177427 1.502574 5 6 0 3.534535 0.146515 2.348173 6 6 0 3.405161 -0.163596 3.695078 7 6 0 2.182753 -0.437224 4.266345 8 6 0 1.067335 -0.384261 3.424423 9 1 0 0.079195 -0.551776 3.833184 10 1 0 2.091611 -0.663509 5.320284 11 8 0 4.629427 -0.104177 4.303423 12 6 0 5.581625 0.101801 3.249419 13 8 0 4.847496 0.428323 2.063002 14 1 0 6.146436 -0.821847 3.086900 15 1 0 6.235820 0.932545 3.511819 16 1 0 2.565552 0.422456 0.453409 17 1 0 0.039589 -0.379354 0.204059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208667 0.000000 3 C 2.380997 1.486237 0.000000 4 C 3.416198 2.486004 1.409084 0.000000 5 C 4.569026 3.724709 2.372676 1.372586 0.000000 6 C 4.944569 4.228869 2.749717 2.414222 1.388186 7 C 4.350916 3.792245 2.437912 2.844237 2.418150 8 C 3.031235 2.499806 1.395271 2.435419 2.743558 9 H 2.914552 2.691100 2.138617 3.406200 3.825211 10 H 5.099840 4.670020 3.424471 3.925972 3.401708 11 O 6.278878 5.577929 4.102444 3.557728 2.254914 12 C 6.756107 5.952879 4.550690 3.583366 2.237146 13 O 5.786922 4.946874 3.693955 2.471202 1.372810 14 H 7.415012 6.499379 5.104881 4.140561 2.881922 15 H 7.414468 6.712591 5.351053 4.348676 3.044480 16 H 3.633458 2.712467 2.180973 1.083179 2.145973 17 H 2.006311 1.110824 2.200876 2.797237 4.133813 6 7 8 9 10 6 C 0.000000 7 C 1.376771 0.000000 8 C 2.363763 1.398498 0.000000 9 H 3.351388 2.150746 1.082389 0.000000 10 H 2.148632 1.081804 2.172880 2.504749 0.000000 11 O 1.368372 2.469516 3.679618 4.596311 2.790586 12 C 2.237419 3.588456 4.543754 5.571775 4.129695 13 O 2.257071 3.564372 4.099193 5.179848 4.404190 14 H 2.884054 4.153289 5.109078 6.118929 4.631921 15 H 3.041009 4.344297 5.334309 6.341175 4.795039 16 H 3.399532 3.927348 3.423795 4.307433 5.009033 17 H 4.853951 4.593330 3.380390 3.633435 5.519720 11 12 13 14 15 11 O 0.000000 12 C 1.435281 0.000000 13 O 2.313135 1.432881 0.000000 14 H 2.072751 1.094784 2.073292 0.000000 15 H 2.069281 1.089477 2.068998 1.807329 0.000000 16 H 4.399946 4.125189 2.792506 4.615874 4.804678 17 H 6.160124 6.341916 5.217661 6.767582 7.145323 16 17 16 H 0.000000 17 H 2.661873 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1962294 0.7105380 0.5974679 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.9647722443 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.23D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.015741 0.029242 -0.014304 Rot= 0.999996 0.000109 0.001053 0.002449 Ang= 0.31 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(RB3LYP) = -534.254785207 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.006468160 -0.010535507 0.006205949 2 6 0.012656015 0.017707358 -0.014496148 3 6 -0.002089431 0.005876800 0.011035167 4 6 -0.000745476 -0.007472182 -0.003910796 5 6 -0.000114013 0.000003376 0.000142685 6 6 -0.000116126 -0.000114238 0.000164002 7 6 -0.000122723 0.000132766 0.000312310 8 6 -0.000297772 -0.001260029 -0.001028277 9 1 0.000032656 -0.000242406 0.000272569 10 1 -0.000060199 0.000067407 0.000017029 11 8 0.000381425 -0.000018621 0.000150123 12 6 -0.000173966 0.000139266 0.000123430 13 8 -0.000037213 0.000045345 -0.000250823 14 1 -0.000037296 -0.000026831 -0.000033262 15 1 0.000037806 -0.000006246 -0.000042465 16 1 0.000134129 -0.000089308 -0.000093835 17 1 -0.002979657 -0.004206950 0.001432341 ------------------------------------------------------------------- Cartesian Forces: Max 0.017707358 RMS 0.004727133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014704061 RMS 0.002294445 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 28 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.01156 0.01705 0.01970 0.02125 Eigenvalues --- 0.02159 0.02229 0.02450 0.02840 0.03045 Eigenvalues --- 0.04645 0.09032 0.09686 0.09816 0.11486 Eigenvalues --- 0.12303 0.13563 0.15380 0.15561 0.17102 Eigenvalues --- 0.19104 0.20801 0.22148 0.22403 0.23132 Eigenvalues --- 0.26505 0.30566 0.31437 0.31900 0.33759 Eigenvalues --- 0.34709 0.35510 0.35696 0.35720 0.35832 Eigenvalues --- 0.37017 0.40539 0.41622 0.43156 0.45854 Eigenvalues --- 0.48266 0.49720 0.51796 0.923761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43768182D-03 EMin= 1.40704715D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02971447 RMS(Int)= 0.00193171 Iteration 2 RMS(Cart)= 0.00171498 RMS(Int)= 0.00046282 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00046281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046281 Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000712 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28405 -0.00082 0.00000 -0.00268 -0.00268 2.28137 R2 2.80858 0.00167 0.00000 0.00828 0.00828 2.81686 R3 2.09915 0.00026 0.00000 -0.00023 -0.00023 2.09892 R4 2.66278 -0.00110 0.00000 -0.00222 -0.00219 2.66059 R5 2.63668 -0.00044 0.00000 -0.00362 -0.00360 2.63308 R6 2.59381 0.00007 0.00000 0.00087 0.00087 2.59468 R7 2.04691 0.00008 0.00000 -0.00023 -0.00023 2.04669 R8 2.62329 0.00053 0.00000 0.00132 0.00130 2.62459 R9 2.59423 -0.00009 0.00000 -0.00105 -0.00105 2.59319 R10 2.60172 0.00037 0.00000 -0.00074 -0.00076 2.60096 R11 2.58585 0.00031 0.00000 0.00213 0.00212 2.58797 R12 2.64278 0.00009 0.00000 0.00265 0.00265 2.64543 R13 2.04431 0.00001 0.00000 0.00008 0.00008 2.04439 R14 2.04542 0.00011 0.00000 0.00014 0.00014 2.04556 R15 2.71229 0.00003 0.00000 -0.00064 -0.00064 2.71165 R16 2.70775 0.00004 0.00000 0.00044 0.00044 2.70819 R17 2.06884 0.00001 0.00000 0.00018 0.00018 2.06902 R18 2.05881 0.00001 0.00000 -0.00010 -0.00010 2.05871 A1 2.16097 0.00201 0.00000 0.00533 0.00288 2.16385 A2 2.08918 -0.00022 0.00000 0.00763 0.00517 2.09435 A3 2.00899 0.00197 0.00000 0.01356 0.01111 2.02011 A4 2.06475 -0.00195 0.00000 -0.00133 -0.00156 2.06319 A5 2.09987 0.00092 0.00000 0.00094 0.00072 2.10059 A6 2.10409 0.00153 0.00000 0.00609 0.00597 2.11005 A7 2.04319 -0.00086 0.00000 -0.00342 -0.00338 2.03981 A8 2.12168 0.00054 0.00000 0.00290 0.00288 2.12456 A9 2.11832 0.00032 0.00000 0.00051 0.00049 2.11881 A10 2.12868 0.00018 0.00000 0.00071 0.00071 2.12939 A11 2.24012 -0.00027 0.00000 -0.00121 -0.00121 2.23891 A12 1.91404 0.00010 0.00000 0.00051 0.00051 1.91455 A13 2.12909 0.00003 0.00000 -0.00003 -0.00005 2.12904 A14 1.91588 -0.00016 0.00000 -0.00110 -0.00109 1.91479 A15 2.23768 0.00014 0.00000 0.00119 0.00121 2.23888 A16 2.03850 -0.00026 0.00000 0.00029 0.00029 2.03878 A17 2.11838 0.00019 0.00000 0.00020 0.00020 2.11857 A18 2.12614 0.00007 0.00000 -0.00046 -0.00046 2.12568 A19 2.12110 -0.00053 0.00000 -0.00301 -0.00297 2.11813 A20 2.07354 0.00057 0.00000 0.00544 0.00542 2.07896 A21 2.08854 -0.00003 0.00000 -0.00243 -0.00245 2.08609 A22 1.84763 -0.00008 0.00000 -0.00038 -0.00039 1.84725 A23 1.87637 0.00024 0.00000 0.00025 0.00024 1.87662 A24 1.90732 -0.00011 0.00000 0.00020 0.00020 1.90752 A25 1.90808 0.00005 0.00000 0.00053 0.00053 1.90861 A26 1.91099 -0.00013 0.00000 -0.00100 -0.00100 1.90999 A27 1.91061 -0.00005 0.00000 -0.00007 -0.00007 1.91053 A28 1.94904 0.00001 0.00000 0.00011 0.00011 1.94915 A29 1.84547 -0.00006 0.00000 -0.00017 -0.00018 1.84529 D1 -2.04204 -0.01470 0.00000 0.00000 -0.00000 -2.04204 D2 0.91859 -0.01148 0.00000 0.03587 0.03578 0.95438 D3 0.86423 0.00339 0.00000 0.12884 0.12900 0.99322 D4 -2.45833 0.00662 0.00000 0.16471 0.16478 -2.29355 D5 3.00486 0.00154 0.00000 0.02289 0.02288 3.02774 D6 -0.13680 0.00183 0.00000 0.02450 0.02449 -0.11231 D7 0.04468 -0.00162 0.00000 -0.01252 -0.01254 0.03214 D8 -3.09698 -0.00134 0.00000 -0.01090 -0.01092 -3.10791 D9 -3.02546 -0.00127 0.00000 -0.02306 -0.02309 -3.04855 D10 0.11977 -0.00160 0.00000 -0.02392 -0.02395 0.09583 D11 -0.06894 0.00167 0.00000 0.01284 0.01286 -0.05607 D12 3.07630 0.00134 0.00000 0.01198 0.01201 3.08830 D13 -0.00208 0.00072 0.00000 0.00498 0.00496 0.00288 D14 -3.11224 0.00055 0.00000 0.00439 0.00438 -3.10786 D15 3.13958 0.00044 0.00000 0.00337 0.00335 -3.14025 D16 0.02942 0.00027 0.00000 0.00278 0.00277 0.03220 D17 -0.01863 0.00025 0.00000 0.00304 0.00303 -0.01559 D18 -3.12754 -0.00005 0.00000 0.00105 0.00106 -3.12648 D19 3.09679 0.00039 0.00000 0.00350 0.00349 3.10028 D20 -0.01213 0.00008 0.00000 0.00151 0.00151 -0.01062 D21 -3.03239 0.00002 0.00000 0.00160 0.00160 -3.03079 D22 0.13753 -0.00014 0.00000 0.00106 0.00107 0.13859 D23 -0.00367 -0.00027 0.00000 -0.00319 -0.00318 -0.00685 D24 -3.12568 -0.00047 0.00000 -0.00465 -0.00464 -3.13032 D25 3.09879 0.00009 0.00000 -0.00086 -0.00086 3.09792 D26 -0.02323 -0.00012 0.00000 -0.00232 -0.00232 -0.02555 D27 -0.11861 0.00001 0.00000 -0.00345 -0.00345 -0.12206 D28 3.05826 -0.00031 0.00000 -0.00556 -0.00555 3.05271 D29 0.04688 -0.00074 0.00000 -0.00486 -0.00485 0.04204 D30 -3.09838 -0.00040 0.00000 -0.00397 -0.00397 -3.10235 D31 -3.11438 -0.00053 0.00000 -0.00339 -0.00338 -3.11776 D32 0.02354 -0.00019 0.00000 -0.00250 -0.00250 0.02104 D33 0.20139 -0.00007 0.00000 0.00411 0.00411 0.20550 D34 -1.87123 0.00001 0.00000 0.00506 0.00506 -1.86617 D35 2.27397 0.00004 0.00000 0.00446 0.00445 2.27842 D36 -0.20819 0.00011 0.00000 -0.00326 -0.00327 -0.21145 D37 1.86207 0.00004 0.00000 -0.00343 -0.00344 1.85863 D38 -2.27914 -0.00006 0.00000 -0.00400 -0.00400 -2.28314 Item Value Threshold Converged? Maximum Force 0.005427 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.186931 0.001800 NO RMS Displacement 0.029610 0.001200 NO Predicted change in Energy=-7.534513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.891147 0.875497 1.446387 2 6 0 -0.007464 0.088781 1.206324 3 6 0 1.200966 -0.092753 2.059954 4 6 0 2.459747 0.203494 1.503217 5 6 0 3.539034 0.160019 2.350861 6 6 0 3.406730 -0.163279 3.695085 7 6 0 2.183354 -0.441630 4.261001 8 6 0 1.067874 -0.375969 3.417725 9 1 0 0.080291 -0.550800 3.824957 10 1 0 2.090241 -0.682307 5.311617 11 8 0 4.631832 -0.112552 4.305061 12 6 0 5.584843 0.096782 3.252918 13 8 0 4.852749 0.439468 2.069526 14 1 0 6.142818 -0.829371 3.080699 15 1 0 6.245216 0.920239 3.522486 16 1 0 2.574377 0.455633 0.456172 17 1 0 -0.013102 -0.478273 0.251296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207249 0.000000 3 C 2.385562 1.490618 0.000000 4 C 3.418086 2.487657 1.407924 0.000000 5 C 4.577826 3.727290 2.369617 1.373044 0.000000 6 C 4.960589 4.232515 2.746638 2.415695 1.388871 7 C 4.371434 3.796324 2.435449 2.845690 2.418364 8 C 3.047967 2.502527 1.393366 2.436890 2.744470 9 H 2.938640 2.697036 2.140316 3.408995 3.826373 10 H 5.124005 4.674225 3.422236 3.927479 3.402145 11 O 6.296949 5.582632 4.100213 3.559238 2.255527 12 C 6.768190 5.955040 4.547248 3.583164 2.236747 13 O 5.794028 4.948714 3.690375 2.470394 1.372256 14 H 7.419853 6.494787 5.099650 4.137665 2.879453 15 H 7.432352 6.719519 5.348795 4.349821 3.045333 16 H 3.628590 2.713523 2.181537 1.083059 2.146578 17 H 2.007959 1.110703 2.212201 2.854312 4.175316 6 7 8 9 10 6 C 0.000000 7 C 1.376368 0.000000 8 C 2.364829 1.399901 0.000000 9 H 3.351453 2.150565 1.082461 0.000000 10 H 2.148421 1.081845 2.173915 2.503468 0.000000 11 O 1.369497 2.470886 3.682195 4.597727 2.792393 12 C 2.237704 3.588348 4.544630 5.571955 4.130068 13 O 2.257591 3.564346 4.099739 5.180591 4.404655 14 H 2.882243 4.149797 5.106293 6.114390 4.628391 15 H 3.043156 4.347276 5.338164 6.345214 4.799266 16 H 3.400944 3.928703 3.425188 4.310694 5.010454 17 H 4.863554 4.572035 3.347425 3.575617 5.483843 11 12 13 14 15 11 O 0.000000 12 C 1.434941 0.000000 13 O 2.313255 1.433113 0.000000 14 H 2.072672 1.094877 2.072850 0.000000 15 H 2.069320 1.089422 2.069105 1.807428 0.000000 16 H 4.401126 4.124739 2.791801 4.612283 4.805538 17 H 6.175936 6.377884 5.274914 6.784110 7.198824 16 17 16 H 0.000000 17 H 2.758478 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1999103 0.7086544 0.5960280 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6994965343 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.22D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.018979 0.039681 -0.019452 Rot= 0.999997 -0.001999 0.001373 0.000606 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.255557724 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003865935 -0.006227518 0.004484545 2 6 0.006120291 0.006316539 -0.007749104 3 6 -0.002643505 0.007323259 0.005465656 4 6 0.000559248 -0.006628290 -0.002228398 5 6 -0.000116743 -0.000027702 0.000057475 6 6 0.000113001 -0.000018653 -0.000219776 7 6 -0.000067759 0.000096927 0.000045071 8 6 0.000076521 -0.000541572 0.000087891 9 1 -0.000026953 -0.000057572 -0.000038198 10 1 -0.000092276 0.000068076 -0.000019504 11 8 0.000064347 -0.000029713 0.000033203 12 6 -0.000161515 -0.000011324 0.000070791 13 8 0.000158536 0.000043381 -0.000069698 14 1 0.000001277 -0.000000563 0.000007899 15 1 0.000017469 0.000009226 -0.000022737 16 1 0.000043326 0.000022981 -0.000015463 17 1 -0.000179329 -0.000337483 0.000110347 ------------------------------------------------------------------- Cartesian Forces: Max 0.007749104 RMS 0.002625666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009404362 RMS 0.001348325 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 28 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.73D-04 DEPred=-7.53D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.5968D+00 6.6135D-01 Trust test= 1.03D+00 RLast= 2.20D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.01111 0.01705 0.01969 0.02123 Eigenvalues --- 0.02155 0.02229 0.02448 0.02834 0.03022 Eigenvalues --- 0.04611 0.09029 0.09686 0.09819 0.11481 Eigenvalues --- 0.12304 0.13575 0.15380 0.15573 0.17181 Eigenvalues --- 0.19119 0.20832 0.22184 0.22416 0.23137 Eigenvalues --- 0.26498 0.30568 0.31441 0.31898 0.33763 Eigenvalues --- 0.34709 0.35508 0.35696 0.35722 0.35832 Eigenvalues --- 0.37004 0.40542 0.41631 0.43173 0.45856 Eigenvalues --- 0.48268 0.49722 0.51801 0.923591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.07697675D-05 EMin= 1.40657927D-03 Quartic linear search produced a step of 0.09979. Iteration 1 RMS(Cart)= 0.00583498 RMS(Int)= 0.00006436 Iteration 2 RMS(Cart)= 0.00004433 RMS(Int)= 0.00005073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005073 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28137 -0.00034 -0.00027 -0.00035 -0.00062 2.28075 R2 2.81686 0.00009 0.00083 0.00020 0.00102 2.81788 R3 2.09892 0.00008 -0.00002 0.00024 0.00021 2.09914 R4 2.66059 -0.00004 -0.00022 0.00003 -0.00018 2.66041 R5 2.63308 -0.00003 -0.00036 0.00016 -0.00020 2.63288 R6 2.59468 -0.00001 0.00009 0.00012 0.00020 2.59488 R7 2.04669 0.00002 -0.00002 0.00003 0.00001 2.04669 R8 2.62459 0.00004 0.00013 -0.00026 -0.00013 2.62445 R9 2.59319 0.00010 -0.00010 0.00029 0.00019 2.59338 R10 2.60096 0.00019 -0.00008 0.00020 0.00012 2.60107 R11 2.58797 0.00001 0.00021 0.00009 0.00030 2.58827 R12 2.64543 -0.00014 0.00026 -0.00026 0.00000 2.64543 R13 2.04439 -0.00003 0.00001 -0.00007 -0.00007 2.04433 R14 2.04556 0.00002 0.00001 -0.00001 0.00001 2.04556 R15 2.71165 -0.00006 -0.00006 -0.00023 -0.00029 2.71135 R16 2.70819 -0.00001 0.00004 0.00024 0.00028 2.70847 R17 2.06902 -0.00000 0.00002 -0.00001 0.00001 2.06903 R18 2.05871 0.00001 -0.00001 -0.00005 -0.00006 2.05865 A1 2.16385 0.00025 0.00029 -0.00031 -0.00029 2.16356 A2 2.09435 0.00026 0.00052 0.00049 0.00074 2.09509 A3 2.02011 0.00027 0.00111 -0.00026 0.00059 2.02069 A4 2.06319 0.00004 -0.00016 0.00231 0.00209 2.06528 A5 2.10059 -0.00009 0.00007 -0.00092 -0.00091 2.09968 A6 2.11005 0.00038 0.00060 0.00014 0.00070 2.11075 A7 2.03981 -0.00020 -0.00034 -0.00001 -0.00034 2.03947 A8 2.12456 0.00014 0.00029 0.00042 0.00070 2.12526 A9 2.11881 0.00006 0.00005 -0.00041 -0.00036 2.11845 A10 2.12939 -0.00002 0.00007 -0.00002 0.00005 2.12943 A11 2.23891 0.00003 -0.00012 0.00008 -0.00004 2.23887 A12 1.91455 -0.00000 0.00005 -0.00007 -0.00002 1.91453 A13 2.12904 0.00008 -0.00001 0.00005 0.00004 2.12908 A14 1.91479 0.00002 -0.00011 0.00020 0.00009 1.91488 A15 2.23888 -0.00009 0.00012 -0.00026 -0.00014 2.23874 A16 2.03878 -0.00001 0.00003 0.00012 0.00014 2.03893 A17 2.11857 0.00010 0.00002 0.00033 0.00035 2.11892 A18 2.12568 -0.00009 -0.00005 -0.00043 -0.00047 2.12521 A19 2.11813 -0.00018 -0.00030 -0.00004 -0.00032 2.11781 A20 2.07896 0.00005 0.00054 -0.00046 0.00008 2.07904 A21 2.08609 0.00013 -0.00024 0.00050 0.00025 2.08634 A22 1.84725 -0.00003 -0.00004 -0.00038 -0.00042 1.84683 A23 1.87662 0.00010 0.00002 0.00011 0.00014 1.87675 A24 1.90752 -0.00006 0.00002 0.00008 0.00011 1.90762 A25 1.90861 0.00003 0.00005 0.00025 0.00030 1.90891 A26 1.90999 -0.00003 -0.00010 -0.00028 -0.00038 1.90960 A27 1.91053 -0.00003 -0.00001 -0.00028 -0.00029 1.91024 A28 1.94915 -0.00000 0.00001 0.00012 0.00013 1.94928 A29 1.84529 -0.00007 -0.00002 -0.00040 -0.00042 1.84487 D1 -2.04204 -0.00940 -0.00000 0.00000 0.00000 -2.04204 D2 0.95438 -0.00682 0.00357 0.01182 0.01538 0.96976 D3 0.99322 -0.00094 0.01287 -0.00081 0.01208 1.00530 D4 -2.29355 0.00165 0.01644 0.01101 0.02746 -2.26609 D5 3.02774 0.00134 0.00228 0.00780 0.01009 3.03783 D6 -0.11231 0.00154 0.00244 0.00916 0.01162 -0.10069 D7 0.03214 -0.00122 -0.00125 -0.00399 -0.00525 0.02689 D8 -3.10791 -0.00103 -0.00109 -0.00263 -0.00372 -3.11163 D9 -3.04855 -0.00133 -0.00230 -0.00652 -0.00881 -3.05736 D10 0.09583 -0.00154 -0.00239 -0.00790 -0.01028 0.08555 D11 -0.05607 0.00130 0.00128 0.00580 0.00708 -0.04899 D12 3.08830 0.00109 0.00120 0.00441 0.00561 3.09392 D13 0.00288 0.00050 0.00049 0.00093 0.00142 0.00430 D14 -3.10786 0.00037 0.00044 0.00142 0.00185 -3.10601 D15 -3.14025 0.00031 0.00033 -0.00043 -0.00010 -3.14035 D16 0.03220 0.00018 0.00028 0.00006 0.00033 0.03253 D17 -0.01559 0.00018 0.00030 0.00048 0.00078 -0.01481 D18 -3.12648 -0.00004 0.00011 0.00087 0.00097 -3.12551 D19 3.10028 0.00029 0.00035 0.00008 0.00042 3.10070 D20 -0.01062 0.00007 0.00015 0.00046 0.00061 -0.01000 D21 -3.03079 0.00002 0.00016 0.00050 0.00066 -3.03013 D22 0.13859 -0.00009 0.00011 0.00094 0.00105 0.13964 D23 -0.00685 -0.00015 -0.00032 0.00110 0.00079 -0.00606 D24 -3.13032 -0.00035 -0.00046 0.00023 -0.00023 -3.13055 D25 3.09792 0.00012 -0.00009 0.00065 0.00056 3.09848 D26 -0.02555 -0.00009 -0.00023 -0.00022 -0.00045 -0.02600 D27 -0.12206 -0.00002 -0.00034 -0.00168 -0.00203 -0.12408 D28 3.05271 -0.00026 -0.00055 -0.00127 -0.00183 3.05088 D29 0.04204 -0.00060 -0.00048 -0.00420 -0.00468 0.03736 D30 -3.10235 -0.00038 -0.00040 -0.00281 -0.00320 -3.10556 D31 -3.11776 -0.00039 -0.00034 -0.00332 -0.00365 -3.12141 D32 0.02104 -0.00017 -0.00025 -0.00193 -0.00218 0.01886 D33 0.20550 -0.00003 0.00041 0.00227 0.00268 0.20818 D34 -1.86617 -0.00001 0.00050 0.00250 0.00300 -1.86317 D35 2.27842 0.00001 0.00044 0.00213 0.00258 2.28100 D36 -0.21145 0.00007 -0.00033 -0.00200 -0.00232 -0.21377 D37 1.85863 0.00004 -0.00034 -0.00199 -0.00233 1.85630 D38 -2.28314 -0.00001 -0.00040 -0.00221 -0.00260 -2.28574 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.033277 0.001800 NO RMS Displacement 0.005833 0.001200 NO Predicted change in Energy=-1.104855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.893106 0.874510 1.439470 2 6 0 -0.007998 0.088069 1.205472 3 6 0 1.201475 -0.083604 2.060611 4 6 0 2.460641 0.210325 1.503758 5 6 0 3.539925 0.163476 2.351401 6 6 0 3.407184 -0.162469 3.694870 7 6 0 2.183493 -0.441162 4.260085 8 6 0 1.068159 -0.374024 3.416730 9 1 0 0.080629 -0.551985 3.822738 10 1 0 2.089739 -0.684155 5.310074 11 8 0 4.632272 -0.113619 4.305387 12 6 0 5.585423 0.094581 3.253356 13 8 0 4.854064 0.442093 2.070737 14 1 0 6.140065 -0.833135 3.078764 15 1 0 6.248738 0.915302 3.523919 16 1 0 2.576043 0.464656 0.457323 17 1 0 -0.018389 -0.495883 0.260590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206922 0.000000 3 C 2.385596 1.491160 0.000000 4 C 3.419487 2.489598 1.407828 0.000000 5 C 4.581370 3.729154 2.369379 1.373152 0.000000 6 C 4.965345 4.233596 2.746302 2.415759 1.388802 7 C 4.376337 3.796495 2.435137 2.845801 2.418381 8 C 3.052042 2.502260 1.393261 2.437197 2.744714 9 H 2.943300 2.695849 2.140272 3.409287 3.826675 10 H 5.129170 4.673819 3.421795 3.927557 3.402245 11 O 6.302355 5.584106 4.100035 3.559500 2.255674 12 C 6.772726 5.956528 4.546800 3.583121 2.236590 13 O 5.797883 4.951127 3.690240 2.470558 1.372356 14 H 7.420838 6.492804 5.097853 4.136135 2.878024 15 H 7.439928 6.723560 5.349201 4.350600 3.045934 16 H 3.628717 2.716396 2.181870 1.083064 2.146464 17 H 2.008199 1.110816 2.213170 2.861780 4.179455 6 7 8 9 10 6 C 0.000000 7 C 1.376429 0.000000 8 C 2.364985 1.399901 0.000000 9 H 3.351723 2.150719 1.082464 0.000000 10 H 2.148652 1.081810 2.173604 2.503230 0.000000 11 O 1.369655 2.471003 3.682447 4.598105 2.792738 12 C 2.237350 3.587987 4.544442 5.571804 4.129931 13 O 2.257601 3.564454 4.100100 5.181060 4.404910 14 H 2.880628 4.147725 5.103844 6.111408 4.626671 15 H 3.043886 4.348351 5.339686 6.347267 4.800614 16 H 3.400851 3.928816 3.425666 4.311225 5.010534 17 H 4.862098 4.565878 3.340159 3.563966 5.475120 11 12 13 14 15 11 O 0.000000 12 C 1.434787 0.000000 13 O 2.313367 1.433261 0.000000 14 H 2.072618 1.094882 2.072709 0.000000 15 H 2.069380 1.089391 2.069004 1.807486 0.000000 16 H 4.401144 4.124454 2.791594 4.610691 4.805807 17 H 6.175367 6.380283 5.281783 6.781032 7.205390 16 17 16 H 0.000000 17 H 2.773520 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2029992 0.7080203 0.5955243 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6359575006 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.22D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.002676 0.004474 -0.003302 Rot= 1.000000 -0.000225 0.000228 -0.000030 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.255569619 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003878259 -0.005664719 0.004309902 2 6 0.005869089 0.005441420 -0.007134177 3 6 -0.002528220 0.006510781 0.004840714 4 6 0.000566265 -0.006238958 -0.002015013 5 6 -0.000065733 0.000011408 -0.000016544 6 6 -0.000031281 -0.000007823 -0.000027272 7 6 0.000063913 0.000014290 0.000010582 8 6 0.000023618 -0.000066643 0.000044993 9 1 -0.000015066 -0.000013047 -0.000001507 10 1 -0.000044311 0.000021030 -0.000001321 11 8 0.000047889 -0.000008054 -0.000026991 12 6 -0.000104602 0.000001886 -0.000020346 13 8 0.000054773 0.000004756 0.000017445 14 1 0.000021440 -0.000010346 0.000026913 15 1 0.000016042 -0.000000068 0.000005881 16 1 -0.000004923 0.000007092 -0.000003945 17 1 0.000009366 -0.000003007 -0.000009314 ------------------------------------------------------------------- Cartesian Forces: Max 0.007134177 RMS 0.002410018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008821802 RMS 0.001262360 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 28 out of 41 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 1 2 3 DE= -1.19D-05 DEPred=-1.10D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 1.5968D+00 1.2724D-01 Trust test= 1.08D+00 RLast= 4.24D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00140 0.01037 0.01702 0.01966 0.02129 Eigenvalues --- 0.02149 0.02228 0.02442 0.02834 0.02977 Eigenvalues --- 0.04700 0.09030 0.09691 0.09821 0.11474 Eigenvalues --- 0.12298 0.13587 0.15355 0.15576 0.17198 Eigenvalues --- 0.19118 0.20896 0.22187 0.22404 0.23117 Eigenvalues --- 0.26532 0.30569 0.31441 0.31900 0.33759 Eigenvalues --- 0.34709 0.35506 0.35698 0.35717 0.35832 Eigenvalues --- 0.36974 0.40542 0.41635 0.43150 0.45856 Eigenvalues --- 0.48311 0.49707 0.51804 0.923681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.52897841D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04661 -0.04661 Iteration 1 RMS(Cart)= 0.00036998 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28075 -0.00001 -0.00003 0.00001 -0.00001 2.28074 R2 2.81788 -0.00002 0.00005 -0.00010 -0.00006 2.81783 R3 2.09914 0.00001 0.00001 0.00005 0.00006 2.09919 R4 2.66041 -0.00008 -0.00001 -0.00004 -0.00005 2.66036 R5 2.63288 -0.00003 -0.00001 0.00008 0.00007 2.63295 R6 2.59488 -0.00002 0.00001 -0.00006 -0.00005 2.59483 R7 2.04669 0.00000 0.00000 0.00001 0.00001 2.04670 R8 2.62445 0.00007 -0.00001 0.00003 0.00002 2.62448 R9 2.59338 0.00003 0.00001 0.00009 0.00009 2.59347 R10 2.60107 0.00004 0.00001 -0.00005 -0.00005 2.60103 R11 2.58827 0.00001 0.00001 -0.00003 -0.00001 2.58826 R12 2.64543 -0.00003 0.00000 -0.00004 -0.00004 2.64539 R13 2.04433 -0.00000 -0.00000 -0.00001 -0.00001 2.04432 R14 2.04556 0.00002 0.00000 0.00004 0.00004 2.04560 R15 2.71135 -0.00004 -0.00001 -0.00013 -0.00015 2.71121 R16 2.70847 -0.00003 0.00001 -0.00009 -0.00007 2.70840 R17 2.06903 0.00002 0.00000 0.00005 0.00005 2.06908 R18 2.05865 0.00001 -0.00000 0.00004 0.00003 2.05869 A1 2.16356 0.00026 -0.00001 0.00027 0.00026 2.16382 A2 2.09509 0.00019 0.00003 -0.00014 -0.00011 2.09498 A3 2.02069 0.00017 0.00003 -0.00017 -0.00014 2.02055 A4 2.06528 0.00001 0.00010 0.00001 0.00010 2.06538 A5 2.09968 -0.00002 -0.00004 -0.00001 -0.00006 2.09962 A6 2.11075 0.00028 0.00003 0.00003 0.00006 2.11082 A7 2.03947 -0.00015 -0.00002 -0.00005 -0.00007 2.03940 A8 2.12526 0.00007 0.00003 -0.00002 0.00002 2.12528 A9 2.11845 0.00008 -0.00002 0.00007 0.00005 2.11850 A10 2.12943 -0.00000 0.00000 0.00002 0.00003 2.12946 A11 2.23887 0.00002 -0.00000 0.00004 0.00003 2.23891 A12 1.91453 -0.00001 -0.00000 -0.00006 -0.00006 1.91448 A13 2.12908 0.00006 0.00000 0.00006 0.00006 2.12913 A14 1.91488 -0.00002 0.00000 0.00000 0.00001 1.91489 A15 2.23874 -0.00004 -0.00001 -0.00006 -0.00007 2.23868 A16 2.03893 -0.00002 0.00001 -0.00006 -0.00006 2.03887 A17 2.11892 0.00006 0.00002 0.00031 0.00032 2.11924 A18 2.12521 -0.00004 -0.00002 -0.00024 -0.00027 2.12494 A19 2.11781 -0.00013 -0.00002 0.00002 0.00001 2.11782 A20 2.07904 0.00006 0.00000 -0.00004 -0.00004 2.07900 A21 2.08634 0.00007 0.00001 0.00002 0.00003 2.08637 A22 1.84683 0.00001 -0.00002 0.00001 -0.00001 1.84682 A23 1.87675 0.00004 0.00001 0.00006 0.00007 1.87682 A24 1.90762 -0.00005 0.00000 -0.00010 -0.00010 1.90753 A25 1.90891 0.00002 0.00001 -0.00001 -0.00000 1.90891 A26 1.90960 0.00001 -0.00002 0.00023 0.00021 1.90981 A27 1.91024 0.00001 -0.00001 0.00002 0.00001 1.91025 A28 1.94928 -0.00001 0.00001 -0.00018 -0.00018 1.94910 A29 1.84487 -0.00001 -0.00002 -0.00001 -0.00003 1.84484 D1 -2.04204 -0.00882 0.00000 0.00000 -0.00000 -2.04204 D2 0.96976 -0.00650 0.00072 0.00022 0.00094 0.97070 D3 1.00530 -0.00118 0.00056 -0.00057 -0.00001 1.00530 D4 -2.26609 0.00115 0.00128 -0.00035 0.00093 -2.26515 D5 3.03783 0.00123 0.00047 0.00018 0.00065 3.03849 D6 -0.10069 0.00140 0.00054 0.00024 0.00078 -0.09991 D7 0.02689 -0.00108 -0.00024 -0.00004 -0.00028 0.02661 D8 -3.11163 -0.00092 -0.00017 0.00002 -0.00015 -3.11178 D9 -3.05736 -0.00124 -0.00041 0.00017 -0.00024 -3.05760 D10 0.08555 -0.00140 -0.00048 -0.00009 -0.00057 0.08498 D11 -0.04899 0.00112 0.00033 0.00040 0.00073 -0.04826 D12 3.09392 0.00096 0.00026 0.00014 0.00040 3.09432 D13 0.00430 0.00046 0.00007 -0.00014 -0.00007 0.00423 D14 -3.10601 0.00033 0.00009 -0.00026 -0.00017 -3.10618 D15 -3.14035 0.00030 -0.00000 -0.00020 -0.00020 -3.14055 D16 0.03253 0.00017 0.00002 -0.00031 -0.00030 0.03223 D17 -0.01481 0.00016 0.00004 -0.00004 -0.00001 -0.01482 D18 -3.12551 -0.00005 0.00005 -0.00001 0.00004 -3.12547 D19 3.10070 0.00027 0.00002 0.00006 0.00008 3.10077 D20 -0.01000 0.00006 0.00003 0.00009 0.00012 -0.00988 D21 -3.03013 0.00004 0.00003 0.00002 0.00005 -3.03008 D22 0.13964 -0.00008 0.00005 -0.00009 -0.00004 0.13960 D23 -0.00606 -0.00016 0.00004 0.00039 0.00042 -0.00564 D24 -3.13055 -0.00033 -0.00001 0.00048 0.00047 -3.13008 D25 3.09848 0.00009 0.00003 0.00034 0.00037 3.09885 D26 -0.02600 -0.00008 -0.00002 0.00044 0.00042 -0.02558 D27 -0.12408 -0.00002 -0.00009 -0.00006 -0.00015 -0.12424 D28 3.05088 -0.00024 -0.00009 -0.00002 -0.00011 3.05078 D29 0.03736 -0.00048 -0.00022 -0.00056 -0.00078 0.03658 D30 -3.10556 -0.00032 -0.00015 -0.00030 -0.00045 -3.10600 D31 -3.12141 -0.00031 -0.00017 -0.00065 -0.00082 -3.12223 D32 0.01886 -0.00015 -0.00010 -0.00039 -0.00049 0.01837 D33 0.20818 -0.00002 0.00012 0.00001 0.00014 0.20832 D34 -1.86317 -0.00003 0.00014 -0.00024 -0.00010 -1.86327 D35 2.28100 0.00002 0.00012 0.00006 0.00018 2.28118 D36 -0.21377 0.00006 -0.00011 0.00004 -0.00007 -0.21384 D37 1.85630 0.00002 -0.00011 0.00008 -0.00003 1.85627 D38 -2.28574 0.00002 -0.00012 0.00001 -0.00011 -2.28585 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001520 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-1.163555D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2069 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4912 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4078 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3933 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3732 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0831 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3888 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3724 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3764 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3697 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3999 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0825 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4348 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4333 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0894 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.9631 -DE/DX = 0.0003 ! ! A2 A(1,2,17) 120.0401 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 115.7772 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 118.3319 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.3029 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9372 -DE/DX = 0.0003 ! ! A7 A(3,4,5) 116.853 -DE/DX = -0.0002 ! ! A8 A(3,4,16) 121.7686 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 121.3781 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 122.0075 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.2779 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6948 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.987 -DE/DX = 0.0001 ! ! A14 A(5,6,11) 109.7145 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.2706 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.8219 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4052 -DE/DX = 0.0001 ! ! A18 A(8,7,10) 121.7654 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3417 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.1201 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.5382 -DE/DX = 0.0001 ! ! A22 A(6,11,12) 105.8153 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.53 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.2988 -DE/DX = -0.0001 ! ! A25 A(11,12,15) 109.3724 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.4122 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4488 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6852 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.7034 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -117.0001 -DE/DX = -0.0088 ! ! D2 D(1,2,3,8) 55.563 -DE/DX = -0.0065 ! ! D3 D(17,2,3,4) 57.5997 -DE/DX = -0.0012 ! ! D4 D(17,2,3,8) -129.8372 -DE/DX = 0.0011 ! ! D5 D(2,3,4,5) 174.055 -DE/DX = 0.0012 ! ! D6 D(2,3,4,16) -5.7693 -DE/DX = 0.0014 ! ! D7 D(8,3,4,5) 1.541 -DE/DX = -0.0011 ! ! D8 D(8,3,4,16) -178.2833 -DE/DX = -0.0009 ! ! D9 D(2,3,8,7) -175.174 -DE/DX = -0.0012 ! ! D10 D(2,3,8,9) 4.9014 -DE/DX = -0.0014 ! ! D11 D(4,3,8,7) -2.8069 -DE/DX = 0.0011 ! ! D12 D(4,3,8,9) 177.2685 -DE/DX = 0.001 ! ! D13 D(3,4,5,6) 0.2462 -DE/DX = 0.0005 ! ! D14 D(3,4,5,13) -177.9612 -DE/DX = 0.0003 ! ! D15 D(16,4,5,6) -179.9288 -DE/DX = 0.0003 ! ! D16 D(16,4,5,13) 1.8638 -DE/DX = 0.0002 ! ! D17 D(4,5,6,7) -0.8485 -DE/DX = 0.0002 ! ! D18 D(4,5,6,11) -179.0786 -DE/DX = -0.0001 ! ! D19 D(13,5,6,7) 177.6569 -DE/DX = 0.0003 ! ! D20 D(13,5,6,11) -0.5731 -DE/DX = 0.0001 ! ! D21 D(4,5,13,12) -173.6135 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 8.0009 -DE/DX = -0.0001 ! ! D23 D(5,6,7,8) -0.3475 -DE/DX = -0.0002 ! ! D24 D(5,6,7,10) -179.3672 -DE/DX = -0.0003 ! ! D25 D(11,6,7,8) 177.5301 -DE/DX = 0.0001 ! ! D26 D(11,6,7,10) -1.4896 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -7.1095 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.8027 -DE/DX = -0.0002 ! ! D29 D(6,7,8,3) 2.1405 -DE/DX = -0.0005 ! ! D30 D(6,7,8,9) -177.9352 -DE/DX = -0.0003 ! ! D31 D(10,7,8,3) -178.8436 -DE/DX = -0.0003 ! ! D32 D(10,7,8,9) 1.0807 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 11.9277 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -106.752 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 130.6917 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -12.2484 -DE/DX = 0.0001 ! ! D37 D(14,12,13,5) 106.3584 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.9633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01615564 RMS(Int)= 0.01113154 Iteration 2 RMS(Cart)= 0.00050730 RMS(Int)= 0.01111738 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.01111738 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01111738 Iteration 1 RMS(Cart)= 0.00686149 RMS(Int)= 0.00474253 Iteration 2 RMS(Cart)= 0.00292801 RMS(Int)= 0.00529062 Iteration 3 RMS(Cart)= 0.00125073 RMS(Int)= 0.00580495 Iteration 4 RMS(Cart)= 0.00053458 RMS(Int)= 0.00606220 Iteration 5 RMS(Cart)= 0.00022856 RMS(Int)= 0.00617800 Iteration 6 RMS(Cart)= 0.00009773 RMS(Int)= 0.00622850 Iteration 7 RMS(Cart)= 0.00004179 RMS(Int)= 0.00625028 Iteration 8 RMS(Cart)= 0.00001787 RMS(Int)= 0.00625962 Iteration 9 RMS(Cart)= 0.00000764 RMS(Int)= 0.00626362 Iteration 10 RMS(Cart)= 0.00000327 RMS(Int)= 0.00626533 Iteration 11 RMS(Cart)= 0.00000140 RMS(Int)= 0.00626606 Iteration 12 RMS(Cart)= 0.00000060 RMS(Int)= 0.00626638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.822949 0.958668 1.391686 2 6 0 -0.018409 0.075291 1.217258 3 6 0 1.195165 -0.114601 2.062647 4 6 0 2.451779 0.197348 1.508178 5 6 0 3.533402 0.157992 2.353081 6 6 0 3.406572 -0.168244 3.696357 7 6 0 2.185963 -0.451458 4.264274 8 6 0 1.068738 -0.392774 3.422738 9 1 0 0.082997 -0.570260 3.833335 10 1 0 2.094797 -0.689001 5.315733 11 8 0 4.632445 -0.109900 4.304327 12 6 0 5.581558 0.105227 3.250279 13 8 0 4.844655 0.447642 2.069558 14 1 0 6.143208 -0.818050 3.074389 15 1 0 6.239055 0.931049 3.519599 16 1 0 2.563630 0.457326 0.462739 17 1 0 -0.034250 -0.503275 0.269107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207504 0.000000 3 C 2.382201 1.491141 0.000000 4 C 3.364079 2.490253 1.408484 0.000000 5 C 4.532456 3.729919 2.371921 1.373069 0.000000 6 C 4.946745 4.235060 2.749946 2.415246 1.388130 7 C 4.392466 3.797501 2.437686 2.843883 2.416542 8 C 3.087078 2.503021 1.393992 2.434458 2.742641 9 H 3.019935 2.696456 2.140065 3.406861 3.824499 10 H 5.160058 4.674107 3.423718 3.925624 3.400630 11 O 6.275877 5.585224 4.103662 3.559235 2.255443 12 C 6.723127 5.957658 4.549641 3.583143 2.236669 13 O 5.730828 4.951207 3.692552 2.470556 1.372468 14 H 7.383465 6.497115 5.099175 4.136507 2.878199 15 H 7.375681 6.722272 5.353216 4.350585 3.046135 16 H 3.547282 2.717016 2.181628 1.083071 2.145566 17 H 2.004871 1.110847 2.208917 2.864701 4.184300 6 7 8 9 10 6 C 0.000000 7 C 1.375728 0.000000 8 C 2.364476 1.399934 0.000000 9 H 3.350601 2.149950 1.082486 0.000000 10 H 2.148097 1.081807 2.173471 2.501788 0.000000 11 O 1.369597 2.470535 3.682013 4.596873 2.792482 12 C 2.237037 3.587220 4.543489 5.570494 4.129697 13 O 2.256961 3.562837 4.098164 5.178844 4.403559 14 H 2.880671 4.148494 5.104160 6.112573 4.629245 15 H 3.043460 4.346657 5.337983 6.344242 4.798493 16 H 3.399731 3.926854 3.423298 4.309338 5.008535 17 H 4.868013 4.570928 3.342781 3.566785 5.480490 11 12 13 14 15 11 O 0.000000 12 C 1.434612 0.000000 13 O 2.313024 1.433310 0.000000 14 H 2.072831 1.094911 2.073138 0.000000 15 H 2.068954 1.089412 2.068974 1.807415 0.000000 16 H 4.399947 4.123377 2.790167 4.610929 4.803910 17 H 6.181892 6.387093 5.286736 6.791883 7.209531 16 17 16 H 0.000000 17 H 2.776550 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1541871 0.7123884 0.5992930 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8442860088 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.22D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.018962 0.024090 -0.017715 Rot= 0.999996 0.000359 0.001304 0.002282 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.252440074 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.006759804 -0.008713525 0.007191338 2 6 0.013637012 0.014555114 -0.016849575 3 6 -0.002642370 0.006537080 0.011566837 4 6 -0.000645193 -0.006945247 -0.003755261 5 6 -0.000151153 -0.000082785 0.000136774 6 6 -0.000123562 -0.000088019 0.000150646 7 6 -0.000093750 0.000153247 0.000330259 8 6 -0.000102190 -0.001430592 -0.001012387 9 1 0.000019488 -0.000265136 0.000239960 10 1 -0.000059264 0.000078885 0.000022619 11 8 0.000381858 -0.000032459 0.000136017 12 6 -0.000204013 0.000137136 0.000101742 13 8 -0.000000909 0.000021345 -0.000224865 14 1 -0.000028480 -0.000029805 -0.000024852 15 1 0.000041777 -0.000004174 -0.000045067 16 1 0.000101060 -0.000042287 -0.000069418 17 1 -0.003370508 -0.003848778 0.002105233 ------------------------------------------------------------------- Cartesian Forces: Max 0.016849575 RMS 0.004718958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014041054 RMS 0.002215701 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 29 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00140 0.01044 0.01702 0.01967 0.02129 Eigenvalues --- 0.02150 0.02229 0.02442 0.02836 0.02980 Eigenvalues --- 0.04748 0.09031 0.09692 0.09820 0.11475 Eigenvalues --- 0.12296 0.13582 0.15355 0.15563 0.17153 Eigenvalues --- 0.19121 0.20862 0.22174 0.22388 0.23110 Eigenvalues --- 0.26528 0.30566 0.31445 0.31900 0.33758 Eigenvalues --- 0.34709 0.35505 0.35698 0.35717 0.35832 Eigenvalues --- 0.36976 0.40540 0.41628 0.43143 0.45854 Eigenvalues --- 0.48309 0.49705 0.51800 0.923671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.63092423D-03 EMin= 1.40451893D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03527866 RMS(Int)= 0.00237835 Iteration 2 RMS(Cart)= 0.00214080 RMS(Int)= 0.00052778 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00052778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052778 Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000740 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28185 -0.00083 0.00000 -0.00313 -0.00313 2.27873 R2 2.81785 0.00168 0.00000 0.00849 0.00849 2.82633 R3 2.09920 0.00026 0.00000 0.00028 0.00028 2.09948 R4 2.66165 -0.00103 0.00000 -0.00229 -0.00223 2.65941 R5 2.63426 -0.00037 0.00000 -0.00296 -0.00291 2.63135 R6 2.59472 0.00005 0.00000 0.00056 0.00057 2.59529 R7 2.04671 0.00007 0.00000 -0.00019 -0.00019 2.04652 R8 2.62319 0.00048 0.00000 0.00102 0.00097 2.62416 R9 2.59359 -0.00007 0.00000 -0.00004 -0.00004 2.59355 R10 2.59975 0.00032 0.00000 -0.00106 -0.00112 2.59863 R11 2.58816 0.00030 0.00000 0.00202 0.00202 2.59018 R12 2.64549 0.00011 0.00000 0.00232 0.00232 2.64781 R13 2.04432 0.00001 0.00000 -0.00004 -0.00004 2.04428 R14 2.04560 0.00012 0.00000 0.00046 0.00046 2.04606 R15 2.71102 0.00002 0.00000 -0.00169 -0.00169 2.70933 R16 2.70856 0.00001 0.00000 0.00014 0.00014 2.70870 R17 2.06908 0.00001 0.00000 0.00046 0.00046 2.06954 R18 2.05869 0.00001 0.00000 0.00014 0.00014 2.05883 A1 2.15739 0.00188 0.00000 0.00645 0.00369 2.16108 A2 2.08843 -0.00025 0.00000 0.00786 0.00509 2.09352 A3 2.01439 0.00196 0.00000 0.01323 0.01047 2.02486 A4 2.06543 -0.00208 0.00000 0.00084 0.00032 2.06575 A5 2.09989 0.00117 0.00000 0.00184 0.00131 2.10121 A6 2.10505 0.00137 0.00000 0.00563 0.00532 2.11038 A7 2.04229 -0.00078 0.00000 -0.00328 -0.00318 2.03911 A8 2.12385 0.00048 0.00000 0.00293 0.00288 2.12672 A9 2.11705 0.00030 0.00000 0.00035 0.00030 2.11734 A10 2.12965 0.00020 0.00000 0.00094 0.00094 2.13060 A11 2.23883 -0.00027 0.00000 -0.00103 -0.00103 2.23780 A12 1.91431 0.00008 0.00000 0.00012 0.00011 1.91442 A13 2.12812 0.00001 0.00000 0.00014 0.00008 2.12820 A14 1.91534 -0.00015 0.00000 -0.00075 -0.00073 1.91461 A15 2.23911 0.00015 0.00000 0.00068 0.00072 2.23982 A16 2.03901 -0.00026 0.00000 0.00005 0.00003 2.03903 A17 2.11906 0.00019 0.00000 0.00271 0.00272 2.12178 A18 2.12494 0.00007 0.00000 -0.00270 -0.00270 2.12224 A19 2.12057 -0.00045 0.00000 -0.00236 -0.00228 2.11829 A20 2.07761 0.00050 0.00000 0.00459 0.00455 2.08216 A21 2.08500 -0.00004 0.00000 -0.00222 -0.00227 2.08274 A22 1.84668 -0.00008 0.00000 -0.00062 -0.00064 1.84604 A23 1.87647 0.00023 0.00000 0.00085 0.00084 1.87731 A24 1.90810 -0.00011 0.00000 -0.00051 -0.00051 1.90760 A25 1.90850 0.00005 0.00000 0.00071 0.00071 1.90922 A26 1.91011 -0.00011 0.00000 0.00044 0.00044 1.91055 A27 1.91012 -0.00005 0.00000 -0.00039 -0.00039 1.90973 A28 1.94909 0.00001 0.00000 -0.00103 -0.00103 1.94807 A29 1.84482 -0.00005 0.00000 -0.00054 -0.00054 1.84427 D1 -1.88496 -0.01404 0.00000 0.00000 -0.00000 -1.88496 D2 1.08644 -0.01092 0.00000 0.05529 0.05522 1.14165 D3 1.02646 0.00361 0.00000 0.13692 0.13707 1.16352 D4 -2.28534 0.00673 0.00000 0.19221 0.19228 -2.09305 D5 3.01664 0.00158 0.00000 0.03806 0.03806 3.05470 D6 -0.12467 0.00182 0.00000 0.04046 0.04046 -0.08421 D7 0.04576 -0.00154 0.00000 -0.01702 -0.01705 0.02872 D8 -3.09554 -0.00129 0.00000 -0.01462 -0.01465 -3.11019 D9 -3.03542 -0.00124 0.00000 -0.03346 -0.03349 -3.06891 D10 0.10988 -0.00155 0.00000 -0.03706 -0.03709 0.07279 D11 -0.06793 0.00162 0.00000 0.02262 0.02265 -0.04528 D12 3.07738 0.00131 0.00000 0.01902 0.01905 3.09643 D13 -0.00410 0.00065 0.00000 0.00426 0.00423 0.00013 D14 -3.11220 0.00049 0.00000 0.00312 0.00310 -3.10910 D15 3.13721 0.00041 0.00000 0.00187 0.00185 3.13906 D16 0.02911 0.00025 0.00000 0.00073 0.00072 0.02983 D17 -0.01766 0.00026 0.00000 0.00388 0.00387 -0.01379 D18 -3.12455 -0.00004 0.00000 0.00187 0.00187 -3.12268 D19 3.09601 0.00038 0.00000 0.00480 0.00479 3.10080 D20 -0.01088 0.00008 0.00000 0.00279 0.00279 -0.00809 D21 -3.03083 0.00001 0.00000 0.00114 0.00114 -3.02970 D22 0.14092 -0.00014 0.00000 0.00010 0.00010 0.14102 D23 -0.00254 -0.00023 0.00000 0.00092 0.00093 -0.00161 D24 -3.12398 -0.00046 0.00000 -0.00197 -0.00196 -3.12594 D25 3.09743 0.00012 0.00000 0.00329 0.00330 3.10073 D26 -0.02400 -0.00010 0.00000 0.00040 0.00041 -0.02359 D27 -0.12401 0.00001 0.00000 -0.00451 -0.00451 -0.12852 D28 3.05510 -0.00031 0.00000 -0.00667 -0.00665 3.04845 D29 0.04479 -0.00074 0.00000 -0.01419 -0.01415 0.03063 D30 -3.10053 -0.00043 0.00000 -0.01055 -0.01054 -3.11107 D31 -3.11703 -0.00052 0.00000 -0.01122 -0.01120 -3.12823 D32 0.02083 -0.00020 0.00000 -0.00758 -0.00758 0.01325 D33 0.20883 -0.00006 0.00000 0.00467 0.00467 0.21350 D34 -1.86323 0.00001 0.00000 0.00395 0.00395 -1.85928 D35 2.28112 0.00004 0.00000 0.00509 0.00509 2.28621 D36 -0.21497 0.00011 0.00000 -0.00307 -0.00307 -0.21804 D37 1.85580 0.00004 0.00000 -0.00295 -0.00295 1.85285 D38 -2.28622 -0.00006 0.00000 -0.00419 -0.00419 -2.29041 Item Value Threshold Converged? Maximum Force 0.005544 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.198062 0.001800 NO RMS Displacement 0.035066 0.001200 NO Predicted change in Energy=-8.706350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.824624 0.965380 1.346221 2 6 0 -0.011725 0.086326 1.202922 3 6 0 1.201184 -0.074206 2.063152 4 6 0 2.458391 0.232076 1.509871 5 6 0 3.538573 0.175296 2.356113 6 6 0 3.408702 -0.166938 3.695643 7 6 0 2.187067 -0.454001 4.257964 8 6 0 1.070451 -0.383650 3.414474 9 1 0 0.085380 -0.573907 3.821581 10 1 0 2.091010 -0.706023 5.305589 11 8 0 4.635463 -0.120979 4.305292 12 6 0 5.585299 0.096734 3.253647 13 8 0 4.851907 0.459343 2.076685 14 1 0 6.138406 -0.830060 3.067941 15 1 0 6.251456 0.912943 3.531169 16 1 0 2.573517 0.502728 0.467605 17 1 0 -0.092099 -0.608085 0.339415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205850 0.000000 3 C 2.387180 1.495632 0.000000 4 C 3.367894 2.493379 1.407301 0.000000 5 C 4.547703 3.733950 2.368853 1.373369 0.000000 6 C 4.972221 4.239944 2.747137 2.416589 1.388644 7 C 4.423027 3.802620 2.435859 2.845405 2.416531 8 C 3.112694 2.506580 1.392451 2.435777 2.743023 9 H 3.053673 2.702353 2.141680 3.409514 3.825368 10 H 5.193372 4.677733 3.421167 3.927146 3.401701 11 O 6.304667 5.591425 4.101664 3.560711 2.256157 12 C 6.743882 5.960895 4.546093 3.582823 2.236253 13 O 5.745664 4.955555 3.689530 2.470191 1.372446 14 H 7.394033 6.491701 5.094809 4.135000 2.876904 15 H 7.405921 6.732865 5.351148 4.351616 3.047066 16 H 3.540250 2.719845 2.182182 1.082971 2.145928 17 H 2.006500 1.110996 2.220107 2.929307 4.226409 6 7 8 9 10 6 C 0.000000 7 C 1.375137 0.000000 8 C 2.365044 1.401162 0.000000 9 H 3.350514 2.149859 1.082727 0.000000 10 H 2.149151 1.081786 2.172966 2.498457 0.000000 11 O 1.370667 2.471394 3.684001 4.598083 2.795910 12 C 2.236618 3.586077 4.543180 5.569687 4.130974 13 O 2.257453 3.562801 4.098747 5.179965 4.405275 14 H 2.878373 4.143750 5.099366 6.105138 4.626432 15 H 3.045398 4.349256 5.342058 6.349453 4.804054 16 H 3.400914 3.928294 3.424749 4.312669 5.009988 17 H 4.869752 4.535787 3.295130 3.486853 5.425720 11 12 13 14 15 11 O 0.000000 12 C 1.433717 0.000000 13 O 2.313074 1.433384 0.000000 14 H 2.071877 1.095154 2.073700 0.000000 15 H 2.068743 1.089486 2.068819 1.807048 0.000000 16 H 4.400963 4.122826 2.789639 4.609394 4.804263 17 H 6.189935 6.420465 5.347963 6.805389 7.262335 16 17 16 H 0.000000 17 H 2.890648 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1631780 0.7095508 0.5968637 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.4988613463 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.20D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.023740 0.035094 -0.027047 Rot= 0.999997 -0.001701 0.001809 0.000420 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.253339030 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003818829 -0.004252377 0.004562405 2 6 0.005964877 0.004039305 -0.007889933 3 6 -0.002251961 0.006372379 0.005154142 4 6 0.000444571 -0.005539037 -0.002005976 5 6 0.000297661 -0.000089968 0.000072152 6 6 0.000193904 0.000088584 0.000044648 7 6 -0.000409202 -0.000033812 -0.000076856 8 6 -0.000322544 -0.000280331 -0.000284293 9 1 0.000049843 -0.000016736 -0.000012718 10 1 0.000163948 -0.000023795 0.000006743 11 8 -0.000126973 0.000033180 0.000117402 12 6 0.000345007 0.000051089 0.000079322 13 8 -0.000159613 -0.000080810 0.000012088 14 1 -0.000087214 0.000046621 -0.000160240 15 1 -0.000034894 -0.000004500 -0.000028245 16 1 -0.000006211 0.000022543 0.000026591 17 1 -0.000242371 -0.000332334 0.000382770 ------------------------------------------------------------------- Cartesian Forces: Max 0.007889933 RMS 0.002326058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008000988 RMS 0.001150465 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 29 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.99D-04 DEPred=-8.71D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 1.5968D+00 7.7589D-01 Trust test= 1.03D+00 RLast= 2.59D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.01013 0.01702 0.01965 0.02122 Eigenvalues --- 0.02150 0.02229 0.02443 0.02826 0.02979 Eigenvalues --- 0.04572 0.09028 0.09688 0.09819 0.11480 Eigenvalues --- 0.12303 0.13607 0.15359 0.15580 0.17270 Eigenvalues --- 0.19116 0.20885 0.22193 0.22438 0.23121 Eigenvalues --- 0.26537 0.30571 0.31435 0.31901 0.33748 Eigenvalues --- 0.34708 0.35508 0.35694 0.35714 0.35832 Eigenvalues --- 0.37003 0.40548 0.41627 0.43143 0.45865 Eigenvalues --- 0.48319 0.49707 0.51814 0.923791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17348695D-05 EMin= 1.40449109D-03 Quartic linear search produced a step of 0.13504. Iteration 1 RMS(Cart)= 0.00791392 RMS(Int)= 0.00011092 Iteration 2 RMS(Cart)= 0.00007892 RMS(Int)= 0.00008149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008149 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27873 0.00002 -0.00042 0.00013 -0.00029 2.27844 R2 2.82633 0.00009 0.00115 -0.00004 0.00110 2.82744 R3 2.09948 -0.00007 0.00004 -0.00041 -0.00038 2.09910 R4 2.65941 -0.00002 -0.00030 0.00002 -0.00027 2.65915 R5 2.63135 -0.00028 -0.00039 -0.00037 -0.00075 2.63060 R6 2.59529 0.00015 0.00008 0.00043 0.00050 2.59580 R7 2.04652 -0.00002 -0.00003 -0.00011 -0.00014 2.04638 R8 2.62416 0.00003 0.00013 -0.00011 0.00001 2.62417 R9 2.59355 -0.00014 -0.00001 -0.00050 -0.00051 2.59304 R10 2.59863 0.00032 -0.00015 0.00054 0.00037 2.59900 R11 2.59018 0.00007 0.00027 0.00024 0.00051 2.59070 R12 2.64781 0.00004 0.00031 0.00005 0.00037 2.64818 R13 2.04428 -0.00000 -0.00001 0.00003 0.00003 2.04431 R14 2.04606 -0.00005 0.00006 -0.00023 -0.00016 2.04589 R15 2.70933 0.00023 -0.00023 0.00059 0.00037 2.70970 R16 2.70870 -0.00001 0.00002 0.00020 0.00022 2.70893 R17 2.06954 -0.00006 0.00006 -0.00015 -0.00009 2.06946 R18 2.05883 -0.00003 0.00002 -0.00027 -0.00025 2.05858 A1 2.16108 0.00023 0.00050 -0.00016 -0.00007 2.16100 A2 2.09352 0.00021 0.00069 0.00093 0.00120 2.09472 A3 2.02486 0.00015 0.00141 -0.00082 0.00018 2.02503 A4 2.06575 0.00004 0.00004 0.00275 0.00266 2.06841 A5 2.10121 -0.00024 0.00018 -0.00233 -0.00229 2.09892 A6 2.11038 0.00042 0.00072 0.00070 0.00135 2.11173 A7 2.03911 -0.00015 -0.00043 -0.00002 -0.00043 2.03869 A8 2.12672 0.00007 0.00039 -0.00026 0.00012 2.12684 A9 2.11734 0.00007 0.00004 0.00028 0.00030 2.11765 A10 2.13060 -0.00006 0.00013 -0.00026 -0.00013 2.13047 A11 2.23780 -0.00001 -0.00014 0.00010 -0.00004 2.23776 A12 1.91442 0.00008 0.00001 0.00013 0.00014 1.91456 A13 2.12820 -0.00002 0.00001 -0.00015 -0.00015 2.12806 A14 1.91461 -0.00005 -0.00010 -0.00015 -0.00024 1.91437 A15 2.23982 0.00008 0.00010 0.00031 0.00042 2.24024 A16 2.03903 0.00008 0.00000 0.00055 0.00055 2.03959 A17 2.12178 -0.00020 0.00037 -0.00197 -0.00160 2.12017 A18 2.12224 0.00012 -0.00036 0.00143 0.00107 2.12331 A19 2.11829 -0.00024 -0.00031 -0.00071 -0.00100 2.11729 A20 2.08216 0.00013 0.00061 0.00014 0.00075 2.08290 A21 2.08274 0.00011 -0.00031 0.00057 0.00025 2.08299 A22 1.84604 -0.00001 -0.00009 -0.00039 -0.00048 1.84556 A23 1.87731 -0.00006 0.00011 -0.00056 -0.00045 1.87686 A24 1.90760 0.00009 -0.00007 0.00080 0.00073 1.90833 A25 1.90922 0.00007 0.00010 0.00022 0.00032 1.90953 A26 1.91055 -0.00017 0.00006 -0.00167 -0.00160 1.90895 A27 1.90973 0.00002 -0.00005 0.00016 0.00011 1.90984 A28 1.94807 0.00005 -0.00014 0.00098 0.00084 1.94891 A29 1.84427 0.00006 -0.00007 -0.00015 -0.00023 1.84405 D1 -1.88496 -0.00800 -0.00000 0.00000 -0.00000 -1.88496 D2 1.14165 -0.00583 0.00746 0.01097 0.01841 1.16006 D3 1.16352 -0.00057 0.01851 -0.00051 0.01802 1.18154 D4 -2.09305 0.00160 0.02597 0.01046 0.03643 -2.05662 D5 3.05470 0.00111 0.00514 0.00687 0.01203 3.06673 D6 -0.08421 0.00130 0.00546 0.00911 0.01460 -0.06962 D7 0.02872 -0.00103 -0.00230 -0.00395 -0.00627 0.02245 D8 -3.11019 -0.00084 -0.00198 -0.00171 -0.00370 -3.11390 D9 -3.06891 -0.00115 -0.00452 -0.00784 -0.01235 -3.08126 D10 0.07279 -0.00129 -0.00501 -0.00752 -0.01251 0.06028 D11 -0.04528 0.00105 0.00306 0.00354 0.00661 -0.03867 D12 3.09643 0.00092 0.00257 0.00386 0.00644 3.10287 D13 0.00013 0.00044 0.00057 0.00147 0.00204 0.00217 D14 -3.10910 0.00036 0.00042 0.00285 0.00326 -3.10583 D15 3.13906 0.00025 0.00025 -0.00076 -0.00051 3.13855 D16 0.02983 0.00017 0.00010 0.00062 0.00072 0.03054 D17 -0.01379 0.00018 0.00052 0.00162 0.00214 -0.01165 D18 -3.12268 -0.00004 0.00025 0.00102 0.00128 -3.12140 D19 3.10080 0.00025 0.00065 0.00047 0.00112 3.10192 D20 -0.00809 0.00003 0.00038 -0.00012 0.00025 -0.00784 D21 -3.02970 0.00002 0.00015 0.00153 0.00168 -3.02802 D22 0.14102 -0.00005 0.00001 0.00277 0.00278 0.14381 D23 -0.00161 -0.00020 0.00013 -0.00213 -0.00200 -0.00361 D24 -3.12594 -0.00036 -0.00026 -0.00283 -0.00309 -3.12902 D25 3.10073 0.00006 0.00045 -0.00143 -0.00098 3.09975 D26 -0.02359 -0.00010 0.00006 -0.00212 -0.00207 -0.02566 D27 -0.12852 0.00002 -0.00061 -0.00255 -0.00316 -0.13168 D28 3.04845 -0.00022 -0.00090 -0.00318 -0.00408 3.04437 D29 0.03063 -0.00041 -0.00191 -0.00043 -0.00233 0.02830 D30 -3.11107 -0.00028 -0.00142 -0.00075 -0.00216 -3.11324 D31 -3.12823 -0.00026 -0.00151 0.00023 -0.00127 -3.12951 D32 0.01325 -0.00013 -0.00102 -0.00009 -0.00111 0.01214 D33 0.21350 -0.00006 0.00063 0.00417 0.00480 0.21830 D34 -1.85928 0.00014 0.00053 0.00604 0.00657 -1.85271 D35 2.28621 -0.00003 0.00069 0.00416 0.00485 2.29106 D36 -0.21804 0.00007 -0.00041 -0.00426 -0.00468 -0.22272 D37 1.85285 0.00005 -0.00040 -0.00455 -0.00495 1.84790 D38 -2.29041 0.00001 -0.00057 -0.00430 -0.00486 -2.29527 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.040791 0.001800 NO RMS Displacement 0.007911 0.001200 NO Predicted change in Energy=-1.769769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.826863 0.963384 1.335762 2 6 0 -0.011650 0.085260 1.201481 3 6 0 1.202224 -0.062976 2.063572 4 6 0 2.460055 0.240189 1.510353 5 6 0 3.540057 0.179769 2.357006 6 6 0 3.408998 -0.165342 3.695687 7 6 0 2.186666 -0.454158 4.256074 8 6 0 1.070081 -0.380274 3.412524 9 1 0 0.085054 -0.573759 3.817980 10 1 0 2.091583 -0.711020 5.302627 11 8 0 4.635673 -0.121069 4.306241 12 6 0 5.586199 0.094328 3.254478 13 8 0 4.853466 0.463604 2.079036 14 1 0 6.133539 -0.834948 3.064397 15 1 0 6.256846 0.906220 3.533329 16 1 0 2.575581 0.513442 0.468887 17 1 0 -0.099151 -0.629671 0.355853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205697 0.000000 3 C 2.387534 1.496217 0.000000 4 C 3.370063 2.495743 1.407161 0.000000 5 C 4.552690 3.736147 2.368648 1.373636 0.000000 6 C 4.978533 4.240837 2.746658 2.416740 1.388649 7 C 4.429335 3.801856 2.434998 2.845320 2.416607 8 C 3.117171 2.505110 1.392053 2.436238 2.743820 9 H 3.058727 2.699949 2.141708 3.410027 3.826133 10 H 5.201632 4.677291 3.420877 3.927074 3.401215 11 O 6.311821 5.592827 4.101404 3.561012 2.256190 12 C 6.750118 5.962449 4.545574 3.582740 2.235946 13 O 5.750510 4.958084 3.689051 2.470167 1.372178 14 H 7.393874 6.486955 5.090723 4.131036 2.873360 15 H 7.416974 6.738363 5.352451 4.353349 3.048345 16 H 3.539851 2.722829 2.182061 1.082897 2.146286 17 H 2.006891 1.110797 2.220591 2.939229 4.231269 6 7 8 9 10 6 C 0.000000 7 C 1.375334 0.000000 8 C 2.365778 1.401356 0.000000 9 H 3.351173 2.150117 1.082640 0.000000 10 H 2.148395 1.081800 2.173787 2.499835 0.000000 11 O 1.370937 2.472064 3.685019 4.599072 2.795214 12 C 2.236582 3.586204 4.543737 5.570141 4.129872 13 O 2.257348 3.562808 4.099307 5.180521 4.404461 14 H 2.875765 4.140398 5.095736 6.100842 4.621952 15 H 3.047104 4.351937 5.345296 6.353139 4.805756 16 H 3.401113 3.928141 3.424947 4.312906 5.009851 17 H 4.865922 4.524101 3.282155 3.467475 5.410777 11 12 13 14 15 11 O 0.000000 12 C 1.433911 0.000000 13 O 2.312946 1.433502 0.000000 14 H 2.072535 1.095109 2.072622 0.000000 15 H 2.069037 1.089355 2.068901 1.807420 0.000000 16 H 4.401349 4.122984 2.789950 4.605854 4.805912 17 H 6.187310 6.422570 5.356587 6.798880 7.270076 16 17 16 H 0.000000 17 H 2.910958 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1673759 0.7087453 0.5962190 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.4215635742 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.19D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.004616 0.004332 -0.005566 Rot= 1.000000 -0.000188 0.000405 -0.000100 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.253357391 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003474400 -0.003771010 0.004072168 2 6 0.005201497 0.003261231 -0.006557168 3 6 -0.002178554 0.005570993 0.004108763 4 6 0.000476121 -0.005044997 -0.001602608 5 6 0.000066120 0.000034624 -0.000011302 6 6 -0.000000680 -0.000032769 -0.000001420 7 6 -0.000044248 0.000022078 0.000002971 8 6 -0.000030777 -0.000028164 -0.000023256 9 1 0.000005335 0.000000662 0.000020099 10 1 0.000013293 -0.000001608 0.000007450 11 8 -0.000021398 0.000010906 0.000028501 12 6 0.000049878 -0.000025848 -0.000022660 13 8 -0.000049992 0.000005496 -0.000021892 14 1 -0.000004871 0.000003012 0.000009668 15 1 -0.000019673 0.000001798 0.000005990 16 1 0.000015153 0.000002929 0.000002772 17 1 -0.000002805 -0.000009333 -0.000018076 ------------------------------------------------------------------- Cartesian Forces: Max 0.006557168 RMS 0.002002423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007126396 RMS 0.001019789 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 29 out of 41 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 1 2 3 DE= -1.84D-05 DEPred=-1.77D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 1.5968D+00 1.6641D-01 Trust test= 1.04D+00 RLast= 5.55D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00140 0.00974 0.01702 0.01966 0.02124 Eigenvalues --- 0.02151 0.02229 0.02443 0.02829 0.02971 Eigenvalues --- 0.04581 0.09017 0.09705 0.09823 0.11482 Eigenvalues --- 0.12303 0.13597 0.15324 0.15584 0.17283 Eigenvalues --- 0.19110 0.20964 0.22199 0.22462 0.23136 Eigenvalues --- 0.26540 0.30565 0.31421 0.31899 0.33735 Eigenvalues --- 0.34707 0.35509 0.35690 0.35712 0.35832 Eigenvalues --- 0.37003 0.40551 0.41606 0.43138 0.45871 Eigenvalues --- 0.48308 0.49707 0.51833 0.923821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.67655276D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00342 -0.00342 Iteration 1 RMS(Cart)= 0.00016168 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27844 0.00006 -0.00000 0.00006 0.00006 2.27850 R2 2.82744 -0.00001 0.00000 -0.00008 -0.00007 2.82737 R3 2.09910 0.00002 -0.00000 0.00008 0.00008 2.09918 R4 2.65915 -0.00005 -0.00000 -0.00006 -0.00006 2.65909 R5 2.63060 -0.00004 -0.00000 0.00004 0.00004 2.63064 R6 2.59580 0.00001 0.00000 0.00003 0.00003 2.59583 R7 2.04638 -0.00000 -0.00000 -0.00000 -0.00000 2.04638 R8 2.62417 0.00006 0.00000 0.00003 0.00003 2.62420 R9 2.59304 -0.00004 -0.00000 -0.00007 -0.00007 2.59297 R10 2.59900 0.00005 0.00000 0.00005 0.00005 2.59906 R11 2.59070 -0.00000 0.00000 -0.00004 -0.00004 2.59066 R12 2.64818 -0.00002 0.00000 -0.00007 -0.00007 2.64811 R13 2.04431 0.00001 0.00000 0.00002 0.00002 2.04433 R14 2.04589 0.00000 -0.00000 0.00001 0.00001 2.04590 R15 2.70970 0.00003 0.00000 0.00009 0.00009 2.70979 R16 2.70893 0.00002 0.00000 0.00011 0.00011 2.70904 R17 2.06946 -0.00001 -0.00000 -0.00003 -0.00003 2.06942 R18 2.05858 -0.00001 -0.00000 -0.00003 -0.00003 2.05855 A1 2.16100 0.00026 -0.00000 0.00051 0.00051 2.16151 A2 2.09472 0.00007 0.00000 -0.00028 -0.00028 2.09444 A3 2.02503 0.00008 0.00000 -0.00023 -0.00023 2.02480 A4 2.06841 0.00003 0.00001 0.00016 0.00017 2.06859 A5 2.09892 -0.00006 -0.00001 -0.00029 -0.00030 2.09861 A6 2.11173 0.00020 0.00000 0.00013 0.00014 2.11187 A7 2.03869 -0.00009 -0.00000 -0.00006 -0.00007 2.03862 A8 2.12684 0.00006 0.00000 0.00011 0.00011 2.12695 A9 2.11765 0.00003 0.00000 -0.00005 -0.00005 2.11760 A10 2.13047 -0.00002 -0.00000 -0.00004 -0.00004 2.13043 A11 2.23776 0.00000 -0.00000 -0.00002 -0.00002 2.23774 A12 1.91456 0.00002 0.00000 0.00006 0.00006 1.91462 A13 2.12806 0.00004 -0.00000 0.00006 0.00006 2.12812 A14 1.91437 -0.00002 -0.00000 -0.00000 -0.00001 1.91437 A15 2.24024 -0.00002 0.00000 -0.00007 -0.00007 2.24017 A16 2.03959 -0.00001 0.00000 -0.00002 -0.00002 2.03957 A17 2.12017 -0.00001 -0.00001 -0.00013 -0.00014 2.12004 A18 2.12331 0.00001 0.00000 0.00015 0.00016 2.12346 A19 2.11729 -0.00009 -0.00000 -0.00007 -0.00007 2.11722 A20 2.08290 0.00007 0.00000 0.00014 0.00015 2.08305 A21 2.08299 0.00003 0.00000 -0.00008 -0.00008 2.08291 A22 1.84556 -0.00001 -0.00000 -0.00001 -0.00002 1.84555 A23 1.87686 0.00001 -0.00000 -0.00001 -0.00002 1.87685 A24 1.90833 -0.00003 0.00000 0.00000 0.00000 1.90833 A25 1.90953 0.00000 0.00000 -0.00014 -0.00013 1.90940 A26 1.90895 -0.00000 -0.00001 0.00007 0.00007 1.90902 A27 1.90984 0.00000 0.00000 -0.00005 -0.00005 1.90979 A28 1.94891 0.00001 0.00000 0.00012 0.00012 1.94904 A29 1.84405 -0.00001 -0.00000 -0.00003 -0.00003 1.84402 D1 -1.88496 -0.00713 -0.00000 0.00000 0.00000 -1.88496 D2 1.16006 -0.00526 0.00006 0.00006 0.00013 1.16019 D3 1.18154 -0.00094 0.00006 -0.00006 -0.00000 1.18154 D4 -2.05662 0.00093 0.00012 0.00000 0.00012 -2.05650 D5 3.06673 0.00099 0.00004 -0.00001 0.00003 3.06676 D6 -0.06962 0.00112 0.00005 0.00005 0.00010 -0.06952 D7 0.02245 -0.00087 -0.00002 -0.00005 -0.00007 0.02238 D8 -3.11390 -0.00074 -0.00001 0.00001 -0.00001 -3.11390 D9 -3.08126 -0.00100 -0.00004 0.00018 0.00014 -3.08112 D10 0.06028 -0.00113 -0.00004 -0.00018 -0.00023 0.06005 D11 -0.03867 0.00090 0.00002 0.00025 0.00027 -0.03840 D12 3.10287 0.00077 0.00002 -0.00012 -0.00010 3.10277 D13 0.00217 0.00038 0.00001 -0.00002 -0.00001 0.00216 D14 -3.10583 0.00027 0.00001 -0.00012 -0.00011 -3.10595 D15 3.13855 0.00024 -0.00000 -0.00007 -0.00007 3.13848 D16 0.03054 0.00014 0.00000 -0.00018 -0.00018 0.03037 D17 -0.01165 0.00012 0.00001 -0.00011 -0.00011 -0.01176 D18 -3.12140 -0.00004 0.00000 0.00014 0.00014 -3.12126 D19 3.10192 0.00021 0.00000 -0.00003 -0.00002 3.10189 D20 -0.00784 0.00005 0.00000 0.00022 0.00023 -0.00761 D21 -3.02802 0.00004 0.00001 -0.00008 -0.00007 -3.02809 D22 0.14381 -0.00006 0.00001 -0.00017 -0.00016 0.14364 D23 -0.00361 -0.00013 -0.00001 0.00030 0.00029 -0.00332 D24 -3.12902 -0.00027 -0.00001 0.00010 0.00009 -3.12893 D25 3.09975 0.00006 -0.00000 -0.00000 -0.00000 3.09974 D26 -0.02566 -0.00008 -0.00001 -0.00020 -0.00020 -0.02586 D27 -0.13168 -0.00002 -0.00001 -0.00018 -0.00019 -0.13187 D28 3.04437 -0.00020 -0.00001 0.00009 0.00008 3.04444 D29 0.02830 -0.00038 -0.00001 -0.00036 -0.00037 0.02793 D30 -3.11324 -0.00025 -0.00001 -0.00000 -0.00001 -3.11325 D31 -3.12951 -0.00024 -0.00000 -0.00017 -0.00018 -3.12968 D32 0.01214 -0.00011 -0.00000 0.00019 0.00019 0.01233 D33 0.21830 -0.00002 0.00002 0.00006 0.00008 0.21838 D34 -1.85271 -0.00001 0.00002 -0.00002 0.00000 -1.85271 D35 2.29106 -0.00000 0.00002 -0.00008 -0.00006 2.29099 D36 -0.22272 0.00005 -0.00002 0.00007 0.00006 -0.22266 D37 1.84790 0.00002 -0.00002 0.00010 0.00009 1.84799 D38 -2.29527 0.00003 -0.00002 0.00027 0.00025 -2.29502 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-7.851920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2057 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4962 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4072 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3921 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3736 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0829 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3886 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3722 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3753 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3709 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4014 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4339 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4335 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0951 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0894 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.8162 -DE/DX = 0.0003 ! ! A2 A(1,2,17) 120.0185 -DE/DX = 0.0001 ! ! A3 A(3,2,17) 116.0259 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 118.5113 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.259 -DE/DX = -0.0001 ! ! A6 A(4,3,8) 120.993 -DE/DX = 0.0002 ! ! A7 A(3,4,5) 116.8082 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.8589 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 121.3322 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0668 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.2143 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.696 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.9286 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.6855 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.3563 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.8597 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.477 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.6566 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3119 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.3415 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.3466 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.743 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5362 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.3392 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.4083 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.3746 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4259 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6644 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.6562 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -108.0002 -DE/DX = -0.0071 ! ! D2 D(1,2,3,8) 66.4665 -DE/DX = -0.0053 ! ! D3 D(17,2,3,4) 67.6974 -DE/DX = -0.0009 ! ! D4 D(17,2,3,8) -117.8359 -DE/DX = 0.0009 ! ! D5 D(2,3,4,5) 175.7107 -DE/DX = 0.001 ! ! D6 D(2,3,4,16) -3.9888 -DE/DX = 0.0011 ! ! D7 D(8,3,4,5) 1.2862 -DE/DX = -0.0009 ! ! D8 D(8,3,4,16) -178.4133 -DE/DX = -0.0007 ! ! D9 D(2,3,8,7) -176.5432 -DE/DX = -0.001 ! ! D10 D(2,3,8,9) 3.4537 -DE/DX = -0.0011 ! ! D11 D(4,3,8,7) -2.2157 -DE/DX = 0.0009 ! ! D12 D(4,3,8,9) 177.7813 -DE/DX = 0.0008 ! ! D13 D(3,4,5,6) 0.1245 -DE/DX = 0.0004 ! ! D14 D(3,4,5,13) -177.9511 -DE/DX = 0.0003 ! ! D15 D(16,4,5,6) 179.8257 -DE/DX = 0.0002 ! ! D16 D(16,4,5,13) 1.7501 -DE/DX = 0.0001 ! ! D17 D(4,5,6,7) -0.6674 -DE/DX = 0.0001 ! ! D18 D(4,5,6,11) -178.8433 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 177.7267 -DE/DX = 0.0002 ! ! D20 D(13,5,6,11) -0.4492 -DE/DX = 0.0001 ! ! D21 D(4,5,13,12) -173.4926 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 8.2394 -DE/DX = -0.0001 ! ! D23 D(5,6,7,8) -0.2071 -DE/DX = -0.0001 ! ! D24 D(5,6,7,10) -179.2799 -DE/DX = -0.0003 ! ! D25 D(11,6,7,8) 177.6026 -DE/DX = 0.0001 ! ! D26 D(11,6,7,10) -1.4702 -DE/DX = -0.0001 ! ! D27 D(5,6,11,12) -7.5449 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.4294 -DE/DX = -0.0002 ! ! D29 D(6,7,8,3) 1.6215 -DE/DX = -0.0004 ! ! D30 D(6,7,8,9) -178.3754 -DE/DX = -0.0002 ! ! D31 D(10,7,8,3) -179.3075 -DE/DX = -0.0002 ! ! D32 D(10,7,8,9) 0.6956 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 12.5079 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -106.1527 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 131.2679 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -12.7607 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 105.8771 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -131.5094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01594612 RMS(Int)= 0.01112895 Iteration 2 RMS(Cart)= 0.00049583 RMS(Int)= 0.01111536 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.01111536 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01111536 Iteration 1 RMS(Cart)= 0.00675974 RMS(Int)= 0.00473879 Iteration 2 RMS(Cart)= 0.00288108 RMS(Int)= 0.00528630 Iteration 3 RMS(Cart)= 0.00122950 RMS(Int)= 0.00579975 Iteration 4 RMS(Cart)= 0.00052506 RMS(Int)= 0.00605636 Iteration 5 RMS(Cart)= 0.00022430 RMS(Int)= 0.00617178 Iteration 6 RMS(Cart)= 0.00009583 RMS(Int)= 0.00622207 Iteration 7 RMS(Cart)= 0.00004095 RMS(Int)= 0.00624374 Iteration 8 RMS(Cart)= 0.00001750 RMS(Int)= 0.00625303 Iteration 9 RMS(Cart)= 0.00000748 RMS(Int)= 0.00625700 Iteration 10 RMS(Cart)= 0.00000319 RMS(Int)= 0.00625870 Iteration 11 RMS(Cart)= 0.00000137 RMS(Int)= 0.00625943 Iteration 12 RMS(Cart)= 0.00000058 RMS(Int)= 0.00625974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.752366 1.034636 1.278911 2 6 0 -0.022919 0.075941 1.215812 3 6 0 1.196007 -0.092239 2.067002 4 6 0 2.450664 0.228665 1.515301 5 6 0 3.533423 0.174851 2.358832 6 6 0 3.408541 -0.171260 3.697306 7 6 0 2.189295 -0.464352 4.260958 8 6 0 1.070395 -0.397782 3.419866 9 1 0 0.087217 -0.590131 3.830330 10 1 0 2.097772 -0.716616 5.308957 11 8 0 4.636233 -0.118200 4.304955 12 6 0 5.582561 0.104341 3.250960 13 8 0 4.843840 0.469306 2.077736 14 1 0 6.136486 -0.820586 3.058850 15 1 0 6.247572 0.921174 3.528822 16 1 0 2.562048 0.507933 0.474979 17 1 0 -0.118410 -0.632702 0.365707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206305 0.000000 3 C 2.384762 1.496191 0.000000 4 C 3.311324 2.496323 1.407664 0.000000 5 C 4.502604 3.736823 2.370657 1.373611 0.000000 6 C 4.961448 4.241914 2.749444 2.416322 1.388128 7 C 4.448925 3.802462 2.436911 2.843803 2.415231 8 C 3.155625 2.505515 1.392615 2.434121 2.742299 9 H 3.139189 2.700275 2.141644 3.408176 3.824505 10 H 5.237504 4.677533 3.422470 3.925546 3.399859 11 O 6.286729 5.593585 4.104176 3.560786 2.255984 12 C 6.699681 5.963559 4.547775 3.582841 2.236030 13 O 5.681130 4.958124 3.690818 2.470129 1.372193 14 H 7.352980 6.491442 5.091423 4.131435 2.873475 15 H 7.353509 6.736727 5.355580 4.353199 3.048357 16 H 3.450950 2.723509 2.181928 1.082897 2.145557 17 H 2.003961 1.110843 2.216799 2.943409 4.237992 6 7 8 9 10 6 C 0.000000 7 C 1.374833 0.000000 8 C 2.365420 1.401358 0.000000 9 H 3.350275 2.149418 1.082644 0.000000 10 H 2.147777 1.081812 2.173896 2.498934 0.000000 11 O 1.370868 2.471692 3.684664 4.597993 2.794620 12 C 2.236413 3.585772 4.543159 5.569270 4.129537 13 O 2.256860 3.561571 4.097810 5.178751 4.403191 14 H 2.875924 4.141532 5.096506 6.102619 4.624392 15 H 3.046620 4.350323 5.343657 6.350191 4.803340 16 H 3.400183 3.926565 3.423113 4.311486 5.008235 17 H 4.873588 4.530654 3.285778 3.470981 5.417955 11 12 13 14 15 11 O 0.000000 12 C 1.433865 0.000000 13 O 2.312741 1.433654 0.000000 14 H 2.072893 1.095093 2.073003 0.000000 15 H 2.068597 1.089340 2.068888 1.807468 0.000000 16 H 4.400341 4.122191 2.788709 4.606296 4.804145 17 H 6.195887 6.431873 5.363711 6.812639 7.276369 16 17 16 H 0.000000 17 H 2.915106 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1186884 0.7135249 0.5996693 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6309723182 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.20D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.021846 0.017974 -0.020749 Rot= 0.999997 0.000607 0.001534 0.002048 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.250739895 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.006138746 -0.006115070 0.007192090 2 6 0.013374443 0.010420701 -0.017497189 3 6 -0.003086599 0.006282825 0.010720666 4 6 -0.000511882 -0.005493715 -0.003099320 5 6 -0.000122539 -0.000155009 0.000131779 6 6 -0.000103142 -0.000048149 0.000112667 7 6 -0.000121176 0.000184777 0.000343355 8 6 0.000212606 -0.001604196 -0.000915064 9 1 0.000014747 -0.000270333 0.000188460 10 1 -0.000026422 0.000078390 0.000030771 11 8 0.000293664 -0.000054603 0.000135555 12 6 -0.000141591 0.000129976 0.000059487 13 8 -0.000015253 -0.000004661 -0.000193092 14 1 -0.000035488 -0.000026912 -0.000015001 15 1 0.000028594 -0.000003417 -0.000044692 16 1 0.000054874 -0.000007520 -0.000030857 17 1 -0.003676088 -0.003313083 0.002880384 ------------------------------------------------------------------- Cartesian Forces: Max 0.017497189 RMS 0.004341338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011994239 RMS 0.001956083 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 30 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00140 0.00980 0.01702 0.01967 0.02125 Eigenvalues --- 0.02152 0.02229 0.02444 0.02832 0.02974 Eigenvalues --- 0.04623 0.09018 0.09706 0.09822 0.11484 Eigenvalues --- 0.12300 0.13594 0.15325 0.15575 0.17247 Eigenvalues --- 0.19114 0.20933 0.22188 0.22449 0.23130 Eigenvalues --- 0.26536 0.30562 0.31424 0.31899 0.33735 Eigenvalues --- 0.34707 0.35509 0.35690 0.35712 0.35832 Eigenvalues --- 0.37005 0.40548 0.41601 0.43133 0.45869 Eigenvalues --- 0.48307 0.49705 0.51829 0.923811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.87959208D-03 EMin= 1.40352317D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03890156 RMS(Int)= 0.00327082 Iteration 2 RMS(Cart)= 0.00319127 RMS(Int)= 0.00064024 Iteration 3 RMS(Cart)= 0.00002748 RMS(Int)= 0.00063976 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00063976 Iteration 1 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27959 -0.00077 0.00000 -0.00273 -0.00273 2.27685 R2 2.82739 0.00144 0.00000 0.00791 0.00791 2.83531 R3 2.09919 0.00023 0.00000 0.00035 0.00035 2.09954 R4 2.66010 -0.00086 0.00000 -0.00224 -0.00215 2.65795 R5 2.63166 -0.00021 0.00000 -0.00265 -0.00257 2.62909 R6 2.59575 0.00004 0.00000 0.00113 0.00114 2.59689 R7 2.04638 0.00003 0.00000 -0.00039 -0.00039 2.04599 R8 2.62318 0.00038 0.00000 0.00060 0.00053 2.62371 R9 2.59307 -0.00008 0.00000 -0.00083 -0.00083 2.59224 R10 2.59806 0.00023 0.00000 -0.00048 -0.00057 2.59749 R11 2.59057 0.00024 0.00000 0.00181 0.00180 2.59237 R12 2.64818 0.00010 0.00000 0.00191 0.00191 2.65009 R13 2.04433 0.00001 0.00000 0.00011 0.00011 2.04444 R14 2.04590 0.00011 0.00000 0.00034 0.00034 2.04624 R15 2.70961 0.00004 0.00000 -0.00040 -0.00041 2.70920 R16 2.70921 -0.00000 0.00000 0.00105 0.00105 2.71027 R17 2.06943 0.00001 0.00000 0.00003 0.00003 2.06946 R18 2.05855 0.00000 0.00000 -0.00021 -0.00021 2.05834 A1 2.15581 0.00149 0.00000 0.00830 0.00499 2.16080 A2 2.08867 -0.00029 0.00000 0.00788 0.00456 2.09323 A3 2.01939 0.00178 0.00000 0.01149 0.00817 2.02756 A4 2.06865 -0.00209 0.00000 0.00375 0.00292 2.07157 A5 2.09884 0.00141 0.00000 -0.00058 -0.00143 2.09741 A6 2.10732 0.00100 0.00000 0.00532 0.00484 2.11216 A7 2.04088 -0.00060 0.00000 -0.00269 -0.00253 2.03835 A8 2.12585 0.00035 0.00000 0.00266 0.00258 2.12842 A9 2.11645 0.00025 0.00000 0.00002 -0.00006 2.11639 A10 2.13056 0.00020 0.00000 0.00048 0.00048 2.13104 A11 2.23771 -0.00027 0.00000 -0.00114 -0.00113 2.23658 A12 1.91446 0.00007 0.00000 0.00069 0.00068 1.91514 A13 2.12734 -0.00000 0.00000 0.00011 0.00002 2.12736 A14 1.91472 -0.00011 0.00000 -0.00061 -0.00058 1.91414 A15 2.24047 0.00012 0.00000 0.00057 0.00062 2.24110 A16 2.03968 -0.00025 0.00000 0.00043 0.00040 2.04008 A17 2.11988 0.00015 0.00000 0.00016 0.00017 2.12005 A18 2.12347 0.00010 0.00000 -0.00050 -0.00049 2.12298 A19 2.11937 -0.00029 0.00000 -0.00245 -0.00231 2.11705 A20 2.08197 0.00037 0.00000 0.00509 0.00502 2.08699 A21 2.08184 -0.00008 0.00000 -0.00263 -0.00271 2.07914 A22 1.84547 -0.00009 0.00000 -0.00087 -0.00090 1.84458 A23 1.87652 0.00019 0.00000 0.00034 0.00033 1.87685 A24 1.90890 -0.00010 0.00000 0.00004 0.00004 1.90895 A25 1.90899 0.00005 0.00000 0.00007 0.00007 1.90906 A26 1.90931 -0.00009 0.00000 -0.00024 -0.00024 1.90908 A27 1.90965 -0.00005 0.00000 -0.00075 -0.00075 1.90891 A28 1.94903 0.00001 0.00000 0.00053 0.00053 1.94956 A29 1.84399 -0.00004 0.00000 -0.00059 -0.00059 1.84339 D1 -1.72788 -0.01199 0.00000 0.00000 -0.00000 -1.72788 D2 1.27603 -0.00936 0.00000 0.06980 0.06972 1.34574 D3 1.20254 0.00404 0.00000 0.15032 0.15045 1.35299 D4 -2.07674 0.00668 0.00000 0.22012 0.22017 -1.85657 D5 3.04480 0.00139 0.00000 0.04882 0.04892 3.09372 D6 -0.09438 0.00158 0.00000 0.05232 0.05240 -0.04198 D7 0.04159 -0.00129 0.00000 -0.02085 -0.02090 0.02070 D8 -3.09759 -0.00110 0.00000 -0.01735 -0.01742 -3.11500 D9 -3.05893 -0.00105 0.00000 -0.04284 -0.04279 -3.10172 D10 0.08496 -0.00132 0.00000 -0.04825 -0.04821 0.03675 D11 -0.05810 0.00141 0.00000 0.02838 0.02841 -0.02970 D12 3.08578 0.00114 0.00000 0.02298 0.02299 3.10877 D13 -0.00615 0.00051 0.00000 0.00462 0.00461 -0.00155 D14 -3.11196 0.00038 0.00000 0.00364 0.00362 -3.10834 D15 3.13304 0.00032 0.00000 0.00115 0.00116 3.13420 D16 0.02723 0.00020 0.00000 0.00016 0.00017 0.02740 D17 -0.01460 0.00024 0.00000 0.00513 0.00511 -0.00948 D18 -3.12035 -0.00002 0.00000 0.00329 0.00329 -3.11707 D19 3.09713 0.00033 0.00000 0.00591 0.00590 3.10304 D20 -0.00862 0.00007 0.00000 0.00408 0.00408 -0.00454 D21 -3.02884 -0.00000 0.00000 0.00018 0.00018 -3.02867 D22 0.14496 -0.00012 0.00000 -0.00071 -0.00071 0.14424 D23 -0.00023 -0.00017 0.00000 0.00144 0.00145 0.00122 D24 -3.12285 -0.00039 0.00000 -0.00458 -0.00455 -3.12740 D25 3.09833 0.00014 0.00000 0.00362 0.00361 3.10194 D26 -0.02429 -0.00009 0.00000 -0.00240 -0.00238 -0.02668 D27 -0.13164 0.00001 0.00000 -0.00567 -0.00567 -0.13731 D28 3.04876 -0.00027 0.00000 -0.00764 -0.00763 3.04113 D29 0.03609 -0.00067 0.00000 -0.01811 -0.01806 0.01803 D30 -3.10780 -0.00040 0.00000 -0.01269 -0.01266 -3.12045 D31 -3.12451 -0.00045 0.00000 -0.01207 -0.01204 -3.13656 D32 0.01479 -0.00018 0.00000 -0.00666 -0.00664 0.00815 D33 0.21890 -0.00005 0.00000 0.00522 0.00522 0.22412 D34 -1.85267 0.00001 0.00000 0.00529 0.00529 -1.84738 D35 2.29093 0.00003 0.00000 0.00456 0.00456 2.29549 D36 -0.22379 0.00009 0.00000 -0.00288 -0.00288 -0.22667 D37 1.84752 0.00002 0.00000 -0.00276 -0.00277 1.84476 D38 -2.29539 -0.00005 0.00000 -0.00274 -0.00274 -2.29813 Item Value Threshold Converged? Maximum Force 0.005678 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.194726 0.001800 NO RMS Displacement 0.040476 0.001200 NO Predicted change in Energy=-1.026096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.756438 1.032072 1.219260 2 6 0 -0.014801 0.082746 1.198319 3 6 0 1.202564 -0.044812 2.066011 4 6 0 2.459019 0.268486 1.516940 5 6 0 3.540182 0.194078 2.361933 6 6 0 3.410613 -0.169762 3.695538 7 6 0 2.189254 -0.466673 4.251833 8 6 0 1.071898 -0.387201 3.408133 9 1 0 0.089479 -0.594333 3.813662 10 1 0 2.094507 -0.736858 5.295128 11 8 0 4.638360 -0.130635 4.306279 12 6 0 5.587140 0.094056 3.255241 13 8 0 4.852809 0.481124 2.085669 14 1 0 6.130999 -0.834509 3.052129 15 1 0 6.260483 0.900611 3.542456 16 1 0 2.574803 0.560336 0.480776 17 1 0 -0.182514 -0.735746 0.465978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204858 0.000000 3 C 2.390471 1.500379 0.000000 4 C 3.318258 2.501160 1.406526 0.000000 5 C 4.524254 3.742231 2.368353 1.374213 0.000000 6 C 4.994063 4.246566 2.747081 2.417413 1.388406 7 C 4.485514 3.805742 2.435025 2.844798 2.415227 8 C 3.185641 2.506998 1.391256 2.435291 2.743145 9 H 3.176742 2.703577 2.143645 3.410881 3.825762 10 H 5.279176 4.680254 3.420773 3.926614 3.400037 11 O 6.323402 5.599719 4.102543 3.562196 2.256528 12 C 6.728007 5.967646 4.545114 3.582912 2.235631 13 O 5.702443 4.963842 3.687992 2.469595 1.371754 14 H 7.367517 6.484506 5.087781 4.129992 2.871706 15 H 7.392679 6.748561 5.353155 4.353554 3.048420 16 H 3.444569 2.729287 2.182250 1.082690 2.145892 17 H 2.005493 1.111027 2.226194 3.015079 4.279916 6 7 8 9 10 6 C 0.000000 7 C 1.374531 0.000000 8 C 2.366319 1.402367 0.000000 9 H 3.350245 2.148801 1.082822 0.000000 10 H 2.147654 1.081869 2.174567 2.497037 0.000000 11 O 1.371823 2.472651 3.686753 4.598913 2.795804 12 C 2.236232 3.585142 4.543391 5.568661 4.129170 13 O 2.257269 3.561616 4.098559 5.179950 4.403673 14 H 2.873389 4.136658 5.091299 6.094061 4.618858 15 H 3.048097 4.352882 5.347702 6.355289 4.807132 16 H 3.400929 3.927375 3.424320 4.314884 5.009130 17 H 4.864253 4.475532 3.217345 3.361691 5.339056 11 12 13 14 15 11 O 0.000000 12 C 1.433649 0.000000 13 O 2.313297 1.434211 0.000000 14 H 2.072752 1.095112 2.073331 0.000000 15 H 2.068375 1.089226 2.068754 1.807714 0.000000 16 H 4.401157 4.121802 2.787700 4.604777 4.803531 17 H 6.193133 6.462003 5.427583 6.823370 7.324930 16 17 16 H 0.000000 17 H 3.046777 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1320580 0.7099973 0.5964628 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.2220892893 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.17D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.029225 0.028062 -0.035617 Rot= 0.999996 -0.001264 0.002321 0.000218 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.251784496 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002488094 -0.002013777 0.003265596 2 6 0.004270943 0.001539821 -0.005683768 3 6 -0.001935115 0.004800078 0.003230248 4 6 0.000514756 -0.003633844 -0.001109729 5 6 -0.000124780 -0.000089799 -0.000077582 6 6 0.000098587 0.000184100 -0.000032224 7 6 -0.000084979 -0.000035221 -0.000004627 8 6 0.000000606 -0.000497071 0.000034950 9 1 -0.000045086 -0.000093131 -0.000102544 10 1 -0.000065312 0.000059583 -0.000026576 11 8 0.000061249 -0.000067967 -0.000097037 12 6 -0.000158552 0.000187907 0.000017249 13 8 0.000163445 -0.000102312 0.000185184 14 1 -0.000007754 -0.000010756 -0.000060999 15 1 0.000094375 -0.000018844 -0.000012795 16 1 -0.000083661 0.000034207 -0.000012051 17 1 -0.000210629 -0.000242974 0.000486707 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683768 RMS 0.001575681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005048046 RMS 0.000729836 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 30 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-03 DEPred=-1.03D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 1.5968D+00 8.9329D-01 Trust test= 1.02D+00 RLast= 2.98D-01 DXMaxT set to 9.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00963 0.01702 0.01963 0.02120 Eigenvalues --- 0.02149 0.02228 0.02444 0.02814 0.02962 Eigenvalues --- 0.04532 0.09019 0.09705 0.09824 0.11486 Eigenvalues --- 0.12300 0.13594 0.15320 0.15586 0.17345 Eigenvalues --- 0.19111 0.20976 0.22217 0.22484 0.23141 Eigenvalues --- 0.26554 0.30566 0.31440 0.31908 0.33739 Eigenvalues --- 0.34708 0.35511 0.35697 0.35713 0.35832 Eigenvalues --- 0.37016 0.40546 0.41609 0.43139 0.45874 Eigenvalues --- 0.48311 0.49709 0.51840 0.923891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44927271D-05 EMin= 1.40478241D-03 Quartic linear search produced a step of 0.14180. Iteration 1 RMS(Cart)= 0.00920075 RMS(Int)= 0.00014329 Iteration 2 RMS(Cart)= 0.00010318 RMS(Int)= 0.00010474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010474 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27685 0.00000 -0.00039 0.00017 -0.00022 2.27664 R2 2.83531 -0.00022 0.00112 -0.00103 0.00009 2.83540 R3 2.09954 -0.00011 0.00005 -0.00041 -0.00036 2.09917 R4 2.65795 -0.00002 -0.00030 0.00004 -0.00024 2.65771 R5 2.62909 -0.00006 -0.00036 0.00005 -0.00030 2.62879 R6 2.59689 -0.00003 0.00016 0.00002 0.00018 2.59706 R7 2.04599 0.00001 -0.00006 -0.00001 -0.00007 2.04592 R8 2.62371 0.00001 0.00007 -0.00003 0.00002 2.62373 R9 2.59224 0.00008 -0.00012 0.00007 -0.00004 2.59219 R10 2.59749 0.00021 -0.00008 0.00034 0.00024 2.59772 R11 2.59237 0.00004 0.00026 0.00012 0.00038 2.59275 R12 2.65009 -0.00006 0.00027 -0.00015 0.00012 2.65021 R13 2.04444 -0.00003 0.00002 -0.00009 -0.00008 2.04436 R14 2.04624 0.00002 0.00005 -0.00002 0.00003 2.04627 R15 2.70920 -0.00004 -0.00006 -0.00017 -0.00023 2.70897 R16 2.71027 -0.00017 0.00015 -0.00054 -0.00039 2.70988 R17 2.06946 0.00002 0.00000 0.00016 0.00016 2.06963 R18 2.05834 0.00004 -0.00003 -0.00001 -0.00004 2.05830 A1 2.16080 0.00007 0.00071 0.00002 0.00020 2.16100 A2 2.09323 0.00019 0.00065 0.00106 0.00119 2.09442 A3 2.02756 -0.00001 0.00116 -0.00116 -0.00053 2.02704 A4 2.07157 -0.00003 0.00041 0.00218 0.00239 2.07396 A5 2.09741 -0.00009 -0.00020 -0.00168 -0.00210 2.09531 A6 2.11216 0.00020 0.00069 0.00030 0.00086 2.11302 A7 2.03835 -0.00007 -0.00036 0.00008 -0.00024 2.03811 A8 2.12842 -0.00005 0.00037 -0.00088 -0.00054 2.12788 A9 2.11639 0.00012 -0.00001 0.00078 0.00075 2.11715 A10 2.13104 -0.00002 0.00007 -0.00019 -0.00013 2.13091 A11 2.23658 0.00007 -0.00016 0.00053 0.00037 2.23695 A12 1.91514 -0.00005 0.00010 -0.00036 -0.00027 1.91488 A13 2.12736 0.00001 0.00000 0.00005 0.00003 2.12739 A14 1.91414 -0.00004 -0.00008 -0.00009 -0.00017 1.91397 A15 2.24110 0.00003 0.00009 0.00009 0.00020 2.24129 A16 2.04008 0.00001 0.00006 0.00019 0.00024 2.04032 A17 2.12005 0.00006 0.00002 0.00003 0.00006 2.12010 A18 2.12298 -0.00007 -0.00007 -0.00022 -0.00029 2.12269 A19 2.11705 -0.00012 -0.00033 -0.00029 -0.00059 2.11647 A20 2.08699 -0.00004 0.00071 -0.00086 -0.00017 2.08682 A21 2.07914 0.00015 -0.00038 0.00116 0.00075 2.07989 A22 1.84458 0.00004 -0.00013 -0.00032 -0.00045 1.84412 A23 1.87685 -0.00000 0.00005 -0.00031 -0.00027 1.87658 A24 1.90895 -0.00000 0.00001 0.00005 0.00006 1.90901 A25 1.90906 0.00008 0.00001 0.00071 0.00072 1.90978 A26 1.90908 -0.00009 -0.00003 -0.00086 -0.00089 1.90819 A27 1.90891 0.00005 -0.00011 0.00057 0.00046 1.90937 A28 1.94956 -0.00003 0.00008 -0.00016 -0.00009 1.94947 A29 1.84339 0.00007 -0.00008 -0.00009 -0.00018 1.84321 D1 -1.72788 -0.00505 -0.00000 0.00000 0.00000 -1.72788 D2 1.34574 -0.00359 0.00989 0.01327 0.02314 1.36888 D3 1.35299 -0.00020 0.02133 -0.00153 0.01982 1.37281 D4 -1.85657 0.00126 0.03122 0.01174 0.04296 -1.81362 D5 3.09372 0.00073 0.00694 0.00747 0.01445 3.10817 D6 -0.04198 0.00088 0.00743 0.01053 0.01799 -0.02398 D7 0.02070 -0.00072 -0.00296 -0.00584 -0.00881 0.01188 D8 -3.11500 -0.00058 -0.00247 -0.00278 -0.00527 -3.12027 D9 -3.10172 -0.00072 -0.00607 -0.00737 -0.01341 -3.11513 D10 0.03675 -0.00082 -0.00684 -0.00723 -0.01404 0.02271 D11 -0.02970 0.00076 0.00403 0.00628 0.01031 -0.01939 D12 3.10877 0.00066 0.00326 0.00642 0.00968 3.11845 D13 -0.00155 0.00029 0.00065 0.00193 0.00259 0.00104 D14 -3.10834 0.00023 0.00051 0.00281 0.00332 -3.10502 D15 3.13420 0.00014 0.00016 -0.00111 -0.00094 3.13326 D16 0.02740 0.00009 0.00002 -0.00023 -0.00020 0.02720 D17 -0.00948 0.00014 0.00073 0.00175 0.00247 -0.00701 D18 -3.11707 -0.00004 0.00047 0.00015 0.00062 -3.11645 D19 3.10304 0.00019 0.00084 0.00103 0.00186 3.10490 D20 -0.00454 0.00001 0.00058 -0.00057 0.00001 -0.00453 D21 -3.02867 0.00000 0.00002 0.00231 0.00234 -3.02633 D22 0.14424 -0.00005 -0.00010 0.00311 0.00300 0.14725 D23 0.00122 -0.00013 0.00021 -0.00150 -0.00129 -0.00007 D24 -3.12740 -0.00023 -0.00065 -0.00146 -0.00210 -3.12950 D25 3.10194 0.00008 0.00051 0.00042 0.00092 3.10287 D26 -0.02668 -0.00002 -0.00034 0.00045 0.00012 -0.02656 D27 -0.13731 0.00004 -0.00080 -0.00220 -0.00301 -0.14031 D28 3.04113 -0.00015 -0.00108 -0.00393 -0.00501 3.03613 D29 0.01803 -0.00032 -0.00256 -0.00246 -0.00501 0.01302 D30 -3.12045 -0.00022 -0.00179 -0.00260 -0.00438 -3.12483 D31 -3.13656 -0.00022 -0.00171 -0.00250 -0.00420 -3.14076 D32 0.00815 -0.00012 -0.00094 -0.00263 -0.00357 0.00458 D33 0.22412 -0.00006 0.00074 0.00408 0.00482 0.22895 D34 -1.84738 0.00005 0.00075 0.00526 0.00601 -1.84137 D35 2.29549 0.00004 0.00065 0.00498 0.00562 2.30111 D36 -0.22667 0.00007 -0.00041 -0.00444 -0.00485 -0.23152 D37 1.84476 0.00001 -0.00039 -0.00504 -0.00543 1.83933 D38 -2.29813 -0.00005 -0.00039 -0.00543 -0.00582 -2.30395 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.042714 0.001800 NO RMS Displacement 0.009195 0.001200 NO Predicted change in Energy=-2.276188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.758540 1.028145 1.204759 2 6 0 -0.013860 0.081153 1.196614 3 6 0 1.203261 -0.031550 2.066784 4 6 0 2.460507 0.277953 1.517696 5 6 0 3.541440 0.199604 2.362779 6 6 0 3.410811 -0.167402 3.695425 7 6 0 2.189020 -0.466452 4.249929 8 6 0 1.071961 -0.384333 3.405984 9 1 0 0.089519 -0.596924 3.808663 10 1 0 2.093661 -0.740962 5.291995 11 8 0 4.638575 -0.131075 4.306752 12 6 0 5.587763 0.091081 3.255709 13 8 0 4.854589 0.485787 2.088218 14 1 0 6.125218 -0.840420 3.048567 15 1 0 6.266933 0.892181 3.544390 16 1 0 2.576073 0.572965 0.482440 17 1 0 -0.188573 -0.756772 0.488581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204744 0.000000 3 C 2.390545 1.500427 0.000000 4 C 3.320088 2.502862 1.406398 0.000000 5 C 4.529605 3.743545 2.368148 1.374307 0.000000 6 C 5.001624 4.246670 2.746672 2.417421 1.388417 7 C 4.493885 3.804640 2.434540 2.844810 2.415369 8 C 3.192369 2.505394 1.391098 2.435634 2.743645 9 H 3.184395 2.700606 2.143411 3.411088 3.826329 10 H 5.288695 4.678639 3.420243 3.926589 3.400152 11 O 6.332062 5.600282 4.102285 3.562319 2.256565 12 C 6.734987 5.968094 4.544495 3.582644 2.235293 13 O 5.708053 4.965932 3.687857 2.469882 1.371730 14 H 7.367312 6.478218 5.083682 4.126067 2.868425 15 H 7.406054 6.754123 5.355125 4.355874 3.050275 16 H 3.442176 2.731241 2.181787 1.082656 2.146394 17 H 2.005916 1.110835 2.225730 3.024460 4.282554 6 7 8 9 10 6 C 0.000000 7 C 1.374656 0.000000 8 C 2.366655 1.402430 0.000000 9 H 3.350865 2.149336 1.082837 0.000000 10 H 2.147765 1.081827 2.174418 2.497520 0.000000 11 O 1.372022 2.473060 3.687311 4.599894 2.796293 12 C 2.235907 3.584797 4.543244 5.568644 4.128863 13 O 2.257048 3.561602 4.099011 5.180549 4.403615 14 H 2.870432 4.132405 5.086371 6.088242 4.614793 15 H 3.050075 4.355805 5.351297 6.359852 4.810144 16 H 3.401207 3.927362 3.424308 4.314551 5.009087 17 H 4.856622 4.459258 3.199827 3.335540 5.318047 11 12 13 14 15 11 O 0.000000 12 C 1.433528 0.000000 13 O 2.312807 1.434006 0.000000 14 H 2.072753 1.095198 2.072581 0.000000 15 H 2.068767 1.089206 2.068890 1.807714 0.000000 16 H 4.401699 4.122319 2.788863 4.602075 4.806234 17 H 6.186379 6.460798 5.434729 6.813551 7.330114 16 17 16 H 0.000000 17 H 3.067818 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1366585 0.7092141 0.5957460 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.1640504593 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.16D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.005702 0.002971 -0.007286 Rot= 1.000000 -0.000076 0.000502 -0.000139 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.251808293 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002101209 -0.001577468 0.002546956 2 6 0.003171710 0.001064798 -0.003984815 3 6 -0.001439257 0.003467827 0.002233728 4 6 0.000403571 -0.002883007 -0.000818314 5 6 -0.000123550 0.000001355 -0.000026378 6 6 0.000009141 0.000018889 0.000001433 7 6 0.000014226 0.000009911 0.000011028 8 6 0.000039164 -0.000086742 0.000074687 9 1 -0.000014915 -0.000028821 -0.000002990 10 1 -0.000044436 0.000021458 0.000000841 11 8 0.000032532 -0.000006568 -0.000049712 12 6 -0.000130195 0.000008126 -0.000040185 13 8 0.000114550 -0.000003924 0.000035126 14 1 0.000026139 -0.000010857 0.000018151 15 1 0.000015764 0.000000783 0.000006374 16 1 -0.000014567 0.000002311 -0.000012439 17 1 0.000041331 0.000001931 0.000006510 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984815 RMS 0.001161210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003990787 RMS 0.000571835 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 30 out of 41 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 1 2 3 DE= -2.38D-05 DEPred=-2.28D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 1.5968D+00 1.9770D-01 Trust test= 1.05D+00 RLast= 6.59D-02 DXMaxT set to 9.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00141 0.00918 0.01701 0.01955 0.02119 Eigenvalues --- 0.02146 0.02229 0.02444 0.02795 0.02944 Eigenvalues --- 0.04666 0.09012 0.09721 0.09825 0.11485 Eigenvalues --- 0.12302 0.13584 0.15292 0.15585 0.17358 Eigenvalues --- 0.19103 0.21042 0.22223 0.22497 0.23188 Eigenvalues --- 0.26543 0.30530 0.31437 0.31904 0.33734 Eigenvalues --- 0.34706 0.35510 0.35683 0.35709 0.35833 Eigenvalues --- 0.37015 0.40519 0.41624 0.43130 0.45886 Eigenvalues --- 0.48325 0.49684 0.51846 0.924061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.68416164D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02983 -0.02983 Iteration 1 RMS(Cart)= 0.00043641 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27664 0.00008 -0.00001 0.00009 0.00009 2.27672 R2 2.83540 -0.00011 0.00000 -0.00038 -0.00038 2.83502 R3 2.09917 -0.00001 -0.00001 0.00003 0.00002 2.09920 R4 2.65771 -0.00001 -0.00001 0.00001 -0.00000 2.65771 R5 2.62879 0.00006 -0.00001 0.00017 0.00016 2.62896 R6 2.59706 -0.00005 0.00001 -0.00010 -0.00009 2.59697 R7 2.04592 0.00001 -0.00000 0.00002 0.00002 2.04594 R8 2.62373 0.00003 0.00000 0.00003 0.00003 2.62376 R9 2.59219 0.00007 -0.00000 0.00019 0.00019 2.59238 R10 2.59772 0.00002 0.00001 0.00006 0.00006 2.59779 R11 2.59275 -0.00002 0.00001 -0.00013 -0.00012 2.59263 R12 2.65021 -0.00004 0.00000 -0.00011 -0.00011 2.65010 R13 2.04436 -0.00000 -0.00000 -0.00001 -0.00001 2.04435 R14 2.04627 0.00002 0.00000 0.00005 0.00005 2.04632 R15 2.70897 -0.00005 -0.00001 -0.00008 -0.00009 2.70888 R16 2.70988 -0.00007 -0.00001 -0.00017 -0.00018 2.70970 R17 2.06963 0.00002 0.00000 0.00004 0.00005 2.06967 R18 2.05830 0.00001 -0.00000 0.00004 0.00004 2.05834 A1 2.16100 0.00019 0.00001 0.00070 0.00070 2.16171 A2 2.09442 0.00000 0.00004 -0.00020 -0.00017 2.09426 A3 2.02704 -0.00007 -0.00002 -0.00053 -0.00054 2.02649 A4 2.07396 0.00001 0.00007 -0.00002 0.00005 2.07401 A5 2.09531 -0.00002 -0.00006 0.00001 -0.00006 2.09526 A6 2.11302 0.00005 0.00003 0.00003 0.00005 2.11307 A7 2.03811 -0.00004 -0.00001 -0.00009 -0.00009 2.03802 A8 2.12788 0.00000 -0.00002 -0.00007 -0.00009 2.12780 A9 2.11715 0.00004 0.00002 0.00016 0.00018 2.11733 A10 2.13091 0.00001 -0.00000 0.00008 0.00008 2.13099 A11 2.23695 0.00001 0.00001 -0.00001 -0.00000 2.23695 A12 1.91488 -0.00002 -0.00001 -0.00007 -0.00008 1.91480 A13 2.12739 0.00002 0.00000 0.00003 0.00003 2.12742 A14 1.91397 -0.00001 -0.00001 0.00002 0.00002 1.91399 A15 2.24129 -0.00000 0.00001 -0.00004 -0.00003 2.24126 A16 2.04032 -0.00002 0.00001 -0.00007 -0.00007 2.04025 A17 2.12010 0.00005 0.00000 0.00030 0.00030 2.12041 A18 2.12269 -0.00003 -0.00001 -0.00023 -0.00024 2.12246 A19 2.11647 -0.00002 -0.00002 0.00004 0.00002 2.11649 A20 2.08682 0.00001 -0.00001 -0.00007 -0.00007 2.08675 A21 2.07989 0.00002 0.00002 0.00003 0.00005 2.07995 A22 1.84412 0.00001 -0.00001 0.00006 0.00004 1.84417 A23 1.87658 0.00004 -0.00001 0.00009 0.00008 1.87666 A24 1.90901 -0.00003 0.00000 -0.00004 -0.00004 1.90896 A25 1.90978 0.00000 0.00002 -0.00006 -0.00003 1.90975 A26 1.90819 0.00001 -0.00003 0.00020 0.00017 1.90836 A27 1.90937 -0.00000 0.00001 -0.00000 0.00001 1.90938 A28 1.94947 -0.00002 -0.00000 -0.00018 -0.00018 1.94929 A29 1.84321 -0.00001 -0.00001 0.00001 0.00000 1.84321 D1 -1.72788 -0.00399 0.00000 0.00000 0.00000 -1.72788 D2 1.36888 -0.00293 0.00069 0.00050 0.00119 1.37008 D3 1.37281 -0.00055 0.00059 -0.00076 -0.00017 1.37264 D4 -1.81362 0.00051 0.00128 -0.00026 0.00102 -1.81259 D5 3.10817 0.00057 0.00043 0.00010 0.00053 3.10871 D6 -0.02398 0.00064 0.00054 0.00016 0.00070 -0.02328 D7 0.01188 -0.00051 -0.00026 -0.00041 -0.00067 0.01121 D8 -3.12027 -0.00043 -0.00016 -0.00035 -0.00050 -3.12078 D9 -3.11513 -0.00055 -0.00040 0.00040 0.00000 -3.11512 D10 0.02271 -0.00063 -0.00042 0.00013 -0.00028 0.02242 D11 -0.01939 0.00053 0.00031 0.00092 0.00122 -0.01816 D12 3.11845 0.00045 0.00029 0.00065 0.00093 3.11938 D13 0.00104 0.00021 0.00008 -0.00016 -0.00008 0.00096 D14 -3.10502 0.00015 0.00010 -0.00032 -0.00023 -3.10524 D15 3.13326 0.00013 -0.00003 -0.00022 -0.00025 3.13301 D16 0.02720 0.00007 -0.00001 -0.00039 -0.00039 0.02681 D17 -0.00701 0.00008 0.00007 0.00023 0.00030 -0.00671 D18 -3.11645 -0.00002 0.00002 -0.00002 -0.00001 -3.11645 D19 3.10490 0.00013 0.00006 0.00037 0.00042 3.10533 D20 -0.00453 0.00003 0.00000 0.00012 0.00012 -0.00441 D21 -3.02633 0.00002 0.00007 -0.00017 -0.00010 -3.02643 D22 0.14725 -0.00004 0.00009 -0.00033 -0.00024 0.14701 D23 -0.00007 -0.00007 -0.00004 0.00026 0.00022 0.00015 D24 -3.12950 -0.00015 -0.00006 0.00024 0.00018 -3.12932 D25 3.10287 0.00005 0.00003 0.00056 0.00059 3.10346 D26 -0.02656 -0.00003 0.00000 0.00054 0.00055 -0.02601 D27 -0.14031 -0.00001 -0.00009 0.00015 0.00006 -0.14026 D28 3.03613 -0.00012 -0.00015 -0.00013 -0.00027 3.03585 D29 0.01302 -0.00023 -0.00015 -0.00082 -0.00097 0.01205 D30 -3.12483 -0.00015 -0.00013 -0.00055 -0.00068 -3.12552 D31 -3.14076 -0.00015 -0.00013 -0.00080 -0.00092 3.14150 D32 0.00458 -0.00007 -0.00011 -0.00053 -0.00063 0.00394 D33 0.22895 -0.00001 0.00014 -0.00033 -0.00018 0.22877 D34 -1.84137 -0.00002 0.00018 -0.00059 -0.00041 -1.84179 D35 2.30111 0.00001 0.00017 -0.00031 -0.00014 2.30097 D36 -0.23152 0.00003 -0.00014 0.00041 0.00026 -0.23126 D37 1.83933 0.00002 -0.00016 0.00052 0.00035 1.83968 D38 -2.30395 0.00001 -0.00017 0.00042 0.00025 -2.30370 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001595 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-2.660219D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2047 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.5004 -DE/DX = -0.0001 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4064 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3911 -DE/DX = 0.0001 ! ! R6 R(4,5) 1.3743 -DE/DX = -0.0001 ! ! R7 R(4,16) 1.0827 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3884 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3717 -DE/DX = 0.0001 ! ! R10 R(6,7) 1.3747 -DE/DX = 0.0 ! ! R11 R(6,11) 1.372 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4024 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4335 -DE/DX = 0.0 ! ! R16 R(12,13) 1.434 -DE/DX = -0.0001 ! ! R17 R(12,14) 1.0952 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0892 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.8165 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.0016 -DE/DX = 0.0 ! ! A3 A(3,2,17) 116.1406 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 118.8293 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.0527 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.0671 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 116.7754 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.9188 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.3036 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0923 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.1678 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.7144 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.8907 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.6624 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.4167 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.9018 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.473 -DE/DX = 0.0001 ! ! A18 A(8,7,10) 121.6214 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.2647 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.5659 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.1691 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.6604 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5203 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.3779 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.4224 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.331 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.3989 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6964 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.6084 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -99.0001 -DE/DX = -0.004 ! ! D2 D(1,2,3,8) 78.4313 -DE/DX = -0.0029 ! ! D3 D(17,2,3,4) 78.656 -DE/DX = -0.0005 ! ! D4 D(17,2,3,8) -103.9125 -DE/DX = 0.0005 ! ! D5 D(2,3,4,5) 178.0852 -DE/DX = 0.0006 ! ! D6 D(2,3,4,16) -1.3741 -DE/DX = 0.0006 ! ! D7 D(8,3,4,5) 0.6808 -DE/DX = -0.0005 ! ! D8 D(8,3,4,16) -178.7785 -DE/DX = -0.0004 ! ! D9 D(2,3,8,7) -178.4836 -DE/DX = -0.0006 ! ! D10 D(2,3,8,9) 1.3011 -DE/DX = -0.0006 ! ! D11 D(4,3,8,7) -1.1107 -DE/DX = 0.0005 ! ! D12 D(4,3,8,9) 178.674 -DE/DX = 0.0005 ! ! D13 D(3,4,5,6) 0.0595 -DE/DX = 0.0002 ! ! D14 D(3,4,5,13) -177.9044 -DE/DX = 0.0001 ! ! D15 D(16,4,5,6) 179.5224 -DE/DX = 0.0001 ! ! D16 D(16,4,5,13) 1.5585 -DE/DX = 0.0001 ! ! D17 D(4,5,6,7) -0.4017 -DE/DX = 0.0001 ! ! D18 D(4,5,6,11) -178.5592 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 177.8979 -DE/DX = 0.0001 ! ! D20 D(13,5,6,11) -0.2596 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -173.3958 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 8.4365 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -0.0042 -DE/DX = -0.0001 ! ! D24 D(5,6,7,10) -179.3072 -DE/DX = -0.0002 ! ! D25 D(11,6,7,8) 177.7812 -DE/DX = 0.0001 ! ! D26 D(11,6,7,10) -1.5218 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -8.0394 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 173.9572 -DE/DX = -0.0001 ! ! D29 D(6,7,8,3) 0.7458 -DE/DX = -0.0002 ! ! D30 D(6,7,8,9) -179.0397 -DE/DX = -0.0002 ! ! D31 D(10,7,8,3) 180.0477 -DE/DX = -0.0002 ! ! D32 D(10,7,8,9) 0.2622 -DE/DX = -0.0001 ! ! D33 D(6,11,12,13) 13.1178 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -105.5028 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 131.8441 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -13.2651 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 105.3857 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -132.0065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01563079 RMS(Int)= 0.01112481 Iteration 2 RMS(Cart)= 0.00048109 RMS(Int)= 0.01111205 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.01111205 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01111205 Iteration 1 RMS(Cart)= 0.00661027 RMS(Int)= 0.00473298 Iteration 2 RMS(Cart)= 0.00281251 RMS(Int)= 0.00527963 Iteration 3 RMS(Cart)= 0.00119848 RMS(Int)= 0.00579167 Iteration 4 RMS(Cart)= 0.00051112 RMS(Int)= 0.00604723 Iteration 5 RMS(Cart)= 0.00021806 RMS(Int)= 0.00616202 Iteration 6 RMS(Cart)= 0.00009304 RMS(Int)= 0.00621198 Iteration 7 RMS(Cart)= 0.00003971 RMS(Int)= 0.00623347 Iteration 8 RMS(Cart)= 0.00001694 RMS(Int)= 0.00624267 Iteration 9 RMS(Cart)= 0.00000723 RMS(Int)= 0.00624660 Iteration 10 RMS(Cart)= 0.00000309 RMS(Int)= 0.00624828 Iteration 11 RMS(Cart)= 0.00000132 RMS(Int)= 0.00624900 Iteration 12 RMS(Cart)= 0.00000056 RMS(Int)= 0.00624930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.681900 1.084019 1.139329 2 6 0 -0.025565 0.075750 1.213301 3 6 0 1.197361 -0.057798 2.071985 4 6 0 2.450709 0.268906 1.523173 5 6 0 3.534706 0.195769 2.364681 6 6 0 3.410547 -0.172973 3.697169 7 6 0 2.191891 -0.476214 4.255635 8 6 0 1.072103 -0.400467 3.414785 9 1 0 0.091467 -0.612356 3.822280 10 1 0 2.100165 -0.746661 5.299085 11 8 0 4.639721 -0.129365 4.304939 12 6 0 5.584394 0.099979 3.251552 13 8 0 4.845173 0.491595 2.086834 14 1 0 6.127835 -0.827479 3.041760 15 1 0 6.258857 0.905332 3.539522 16 1 0 2.561130 0.570519 0.489245 17 1 0 -0.210237 -0.755579 0.500012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205344 0.000000 3 C 2.388559 1.500241 0.000000 4 C 3.259598 2.503051 1.406702 0.000000 5 C 4.479983 3.743744 2.369209 1.374240 0.000000 6 C 4.987053 4.247156 2.748214 2.417190 1.388132 7 C 4.517119 3.804941 2.435670 2.844035 2.414626 8 C 3.233872 2.505632 1.391482 2.434504 2.742742 9 H 3.267111 2.700733 2.143378 3.410064 3.825383 10 H 5.328682 4.678539 3.421076 3.925782 3.399531 11 O 6.309757 5.600464 4.103784 3.562109 2.256407 12 C 6.685526 5.968810 4.545583 3.582710 2.235382 13 O 5.638907 4.965892 3.688982 2.469973 1.371873 14 H 7.324313 6.482548 5.083547 4.126672 2.868761 15 H 7.346221 6.752294 5.357240 4.355766 3.050365 16 H 3.347168 2.731308 2.181677 1.082669 2.146055 17 H 2.003825 1.110852 2.222460 3.029366 4.290298 6 7 8 9 10 6 C 0.000000 7 C 1.374395 0.000000 8 C 2.366393 1.402388 0.000000 9 H 3.350373 2.148980 1.082864 0.000000 10 H 2.147639 1.081824 2.174247 2.496770 0.000000 11 O 1.371916 2.472772 3.686973 4.599223 2.796198 12 C 2.235775 3.584586 4.542891 5.568249 4.129048 13 O 2.256764 3.560935 4.098206 5.179595 4.403056 14 H 2.870818 4.133828 5.087427 6.090421 4.617810 15 H 3.049666 4.354503 5.350055 6.357675 4.808311 16 H 3.400746 3.926536 3.423274 4.313647 5.008195 17 H 4.865318 4.466875 3.204123 3.339012 5.326269 11 12 13 14 15 11 O 0.000000 12 C 1.433398 0.000000 13 O 2.312530 1.434008 0.000000 14 H 2.073034 1.095226 2.072936 0.000000 15 H 2.068348 1.089229 2.068812 1.807641 0.000000 16 H 4.401125 4.122120 2.788436 4.603381 4.805151 17 H 6.196104 6.471530 5.443401 6.829115 7.338012 16 17 16 H 0.000000 17 H 3.072316 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0893026 0.7143403 0.5986607 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.3723183071 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.17D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.024326 0.011195 -0.023442 Rot= 0.999997 0.000859 0.001737 0.001752 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.250096826 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004537374 -0.003277660 0.005837218 2 6 0.011724165 0.006090454 -0.015746895 3 6 -0.003356815 0.004711494 0.008267199 4 6 -0.000326329 -0.003071900 -0.001988378 5 6 -0.000217706 -0.000225016 0.000111935 6 6 -0.000065806 0.000039417 0.000070589 7 6 -0.000144500 0.000195579 0.000345282 8 6 0.000663068 -0.001740943 -0.000643433 9 1 0.000010824 -0.000271680 0.000105047 10 1 -0.000002707 0.000079402 0.000036603 11 8 0.000181596 -0.000092278 0.000074380 12 6 -0.000165600 0.000141898 -0.000007632 13 8 0.000065433 -0.000037750 -0.000111190 14 1 -0.000025948 -0.000029662 0.000003741 15 1 0.000032638 -0.000004634 -0.000039212 16 1 -0.000031416 0.000003548 0.000005106 17 1 -0.003803523 -0.002510269 0.003679639 ------------------------------------------------------------------- Cartesian Forces: Max 0.015746895 RMS 0.003547799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008532262 RMS 0.001532709 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 31 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.00921 0.01701 0.01955 0.02119 Eigenvalues --- 0.02146 0.02229 0.02444 0.02800 0.02946 Eigenvalues --- 0.04684 0.09013 0.09722 0.09824 0.11487 Eigenvalues --- 0.12301 0.13584 0.15295 0.15584 0.17340 Eigenvalues --- 0.19109 0.21018 0.22216 0.22489 0.23184 Eigenvalues --- 0.26537 0.30529 0.31441 0.31904 0.33734 Eigenvalues --- 0.34706 0.35510 0.35684 0.35709 0.35833 Eigenvalues --- 0.37017 0.40518 0.41620 0.43126 0.45884 Eigenvalues --- 0.48324 0.49684 0.51843 0.924051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.03840753D-03 EMin= 1.40654171D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04028091 RMS(Int)= 0.00441434 Iteration 2 RMS(Cart)= 0.00458447 RMS(Int)= 0.00069950 Iteration 3 RMS(Cart)= 0.00005953 RMS(Int)= 0.00069719 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00069719 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27777 -0.00063 0.00000 -0.00196 -0.00196 2.27581 R2 2.83504 0.00083 0.00000 0.00335 0.00335 2.83840 R3 2.09921 0.00015 0.00000 0.00000 0.00000 2.09921 R4 2.65828 -0.00062 0.00000 -0.00146 -0.00134 2.65694 R5 2.62952 0.00008 0.00000 -0.00068 -0.00058 2.62894 R6 2.59694 -0.00002 0.00000 0.00047 0.00048 2.59741 R7 2.04595 -0.00001 0.00000 -0.00037 -0.00037 2.04558 R8 2.62319 0.00023 0.00000 0.00007 -0.00003 2.62316 R9 2.59246 -0.00002 0.00000 0.00054 0.00054 2.59301 R10 2.59723 0.00010 0.00000 -0.00008 -0.00019 2.59703 R11 2.59255 0.00013 0.00000 0.00073 0.00072 2.59327 R12 2.65013 0.00004 0.00000 0.00078 0.00076 2.65089 R13 2.04435 0.00002 0.00000 -0.00002 -0.00002 2.04433 R14 2.04632 0.00008 0.00000 0.00060 0.00060 2.04692 R15 2.70873 0.00002 0.00000 -0.00076 -0.00076 2.70797 R16 2.70988 -0.00007 0.00000 -0.00056 -0.00055 2.70933 R17 2.06968 0.00001 0.00000 0.00036 0.00036 2.07004 R18 2.05834 0.00001 0.00000 0.00012 0.00012 2.05846 A1 2.15731 0.00089 0.00000 0.00973 0.00618 2.16348 A2 2.08988 -0.00025 0.00000 0.00830 0.00475 2.09463 A3 2.02241 0.00140 0.00000 0.00603 0.00248 2.02488 A4 2.07409 -0.00199 0.00000 0.00428 0.00311 2.07720 A5 2.09541 0.00163 0.00000 -0.00118 -0.00235 2.09307 A6 2.11051 0.00049 0.00000 0.00313 0.00241 2.11292 A7 2.03929 -0.00037 0.00000 -0.00176 -0.00155 2.03774 A8 2.12722 0.00015 0.00000 0.00013 0.00002 2.12724 A9 2.11666 0.00021 0.00000 0.00160 0.00149 2.11815 A10 2.13103 0.00021 0.00000 0.00074 0.00074 2.13177 A11 2.23699 -0.00024 0.00000 -0.00063 -0.00063 2.23636 A12 1.91467 0.00003 0.00000 -0.00007 -0.00008 1.91459 A13 2.12700 -0.00000 0.00000 0.00008 -0.00005 2.12695 A14 1.91417 -0.00006 0.00000 -0.00016 -0.00012 1.91405 A15 2.24137 0.00007 0.00000 0.00028 0.00035 2.24172 A16 2.04032 -0.00024 0.00000 0.00005 -0.00001 2.04030 A17 2.12030 0.00012 0.00000 0.00187 0.00189 2.12218 A18 2.12247 0.00013 0.00000 -0.00182 -0.00180 2.12067 A19 2.11768 -0.00006 0.00000 -0.00118 -0.00102 2.11667 A20 2.08616 0.00018 0.00000 0.00285 0.00276 2.08892 A21 2.07934 -0.00012 0.00000 -0.00168 -0.00177 2.07757 A22 1.84419 -0.00007 0.00000 -0.00061 -0.00064 1.84355 A23 1.87638 0.00015 0.00000 0.00060 0.00059 1.87697 A24 1.90953 -0.00009 0.00000 -0.00041 -0.00041 1.90912 A25 1.90932 0.00004 0.00000 0.00039 0.00040 1.90972 A26 1.90865 -0.00006 0.00000 0.00062 0.00062 1.90927 A27 1.90923 -0.00004 0.00000 -0.00036 -0.00035 1.90888 A28 1.94928 0.00000 0.00000 -0.00079 -0.00079 1.94849 A29 1.84318 -0.00003 0.00000 -0.00032 -0.00033 1.84286 D1 -1.57080 -0.00853 0.00000 0.00000 0.00000 -1.57080 D2 1.48606 -0.00677 0.00000 0.08303 0.08298 1.56904 D3 1.39342 0.00462 0.00000 0.15633 0.15639 1.54981 D4 -1.83291 0.00638 0.00000 0.23936 0.23937 -1.59354 D5 3.08659 0.00096 0.00000 0.05650 0.05663 -3.13996 D6 -0.04827 0.00107 0.00000 0.06121 0.06131 0.01304 D7 0.03049 -0.00087 0.00000 -0.02705 -0.02708 0.00341 D8 -3.10436 -0.00076 0.00000 -0.02235 -0.02241 -3.12677 D9 -3.09296 -0.00066 0.00000 -0.04642 -0.04631 -3.13927 D10 0.04729 -0.00086 0.00000 -0.05309 -0.05301 -0.00572 D11 -0.03790 0.00101 0.00000 0.03842 0.03843 0.00053 D12 3.10234 0.00082 0.00000 0.03174 0.03173 3.13408 D13 -0.00735 0.00028 0.00000 0.00434 0.00434 -0.00301 D14 -3.11124 0.00022 0.00000 0.00281 0.00280 -3.10844 D15 3.12755 0.00018 0.00000 -0.00034 -0.00032 3.12723 D16 0.02366 0.00011 0.00000 -0.00187 -0.00186 0.02180 D17 -0.00954 0.00020 0.00000 0.00813 0.00811 -0.00143 D18 -3.11554 0.00000 0.00000 0.00268 0.00267 -3.11287 D19 3.10057 0.00024 0.00000 0.00939 0.00938 3.10995 D20 -0.00543 0.00005 0.00000 0.00393 0.00394 -0.00149 D21 -3.02719 -0.00002 0.00000 -0.00040 -0.00039 -3.02758 D22 0.14833 -0.00008 0.00000 -0.00179 -0.00179 0.14653 D23 0.00324 -0.00008 0.00000 0.00207 0.00207 0.00531 D24 -3.12328 -0.00028 0.00000 -0.00515 -0.00513 -3.12841 D25 3.10206 0.00015 0.00000 0.00861 0.00860 3.11066 D26 -0.02446 -0.00004 0.00000 0.00139 0.00140 -0.02306 D27 -0.14002 0.00002 0.00000 -0.00430 -0.00431 -0.14432 D28 3.04015 -0.00019 0.00000 -0.01021 -0.01020 3.02996 D29 0.02014 -0.00052 0.00000 -0.02504 -0.02498 -0.00485 D30 -3.12011 -0.00033 0.00000 -0.01839 -0.01834 -3.13845 D31 -3.13654 -0.00033 0.00000 -0.01778 -0.01776 3.12888 D32 0.00639 -0.00014 0.00000 -0.01113 -0.01111 -0.00472 D33 0.22929 -0.00004 0.00000 0.00328 0.00328 0.23257 D34 -1.84176 -0.00000 0.00000 0.00242 0.00242 -1.83933 D35 2.30092 0.00002 0.00000 0.00342 0.00342 2.30434 D36 -0.23238 0.00007 0.00000 -0.00100 -0.00100 -0.23338 D37 1.83922 0.00001 0.00000 -0.00080 -0.00080 1.83842 D38 -2.30407 -0.00005 0.00000 -0.00162 -0.00162 -2.30569 Item Value Threshold Converged? Maximum Force 0.005767 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.241014 0.001800 NO RMS Displacement 0.043455 0.001200 NO Predicted change in Energy=-1.131420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.684673 1.070739 1.067598 2 6 0 -0.014254 0.078303 1.193922 3 6 0 1.202622 -0.006234 2.070346 4 6 0 2.459151 0.310916 1.525037 5 6 0 3.541050 0.216027 2.367485 6 6 0 3.411948 -0.169394 3.694758 7 6 0 2.191058 -0.477702 4.245257 8 6 0 1.074199 -0.391915 3.400809 9 1 0 0.094385 -0.624534 3.799724 10 1 0 2.094032 -0.765965 5.283436 11 8 0 4.640687 -0.142121 4.305217 12 6 0 5.588281 0.088756 3.255342 13 8 0 4.855090 0.501743 2.094562 14 1 0 6.122098 -0.842337 3.036154 15 1 0 6.271699 0.883206 3.552569 16 1 0 2.572700 0.625480 0.495519 17 1 0 -0.271716 -0.841988 0.627551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204305 0.000000 3 C 2.393170 1.502016 0.000000 4 C 3.266529 2.506287 1.405991 0.000000 5 C 4.502996 3.746518 2.367685 1.374492 0.000000 6 C 5.022172 4.249046 2.747081 2.417894 1.388117 7 C 4.556866 3.805679 2.435062 2.844889 2.414491 8 C 3.267548 2.505232 1.391177 2.435279 2.742755 9 H 3.308383 2.701109 2.145049 3.411948 3.825879 10 H 5.372893 4.677796 3.419905 3.926646 3.400138 11 O 6.349226 5.603322 4.102853 3.562828 2.256608 12 C 6.715688 5.969753 4.543923 3.582564 2.235094 13 O 5.662808 4.970006 3.687702 2.470081 1.372160 14 H 7.339429 6.472728 5.082627 4.126821 2.868634 15 H 7.389274 6.761973 5.355710 4.355907 3.050574 16 H 3.337066 2.734867 2.180884 1.082474 2.147000 17 H 2.005667 1.110855 2.225717 3.097145 4.322493 6 7 8 9 10 6 C 0.000000 7 C 1.374291 0.000000 8 C 2.366642 1.402792 0.000000 9 H 3.350284 2.148511 1.083181 0.000000 10 H 2.148651 1.081815 2.173535 2.493991 0.000000 11 O 1.372299 2.473235 3.687843 4.599686 2.798490 12 C 2.235207 3.583563 4.541931 5.566689 4.129587 13 O 2.256925 3.561161 4.098785 5.180772 4.404480 14 H 2.869063 4.128918 5.081057 6.079787 4.613180 15 H 3.050632 4.357008 5.353781 6.363456 4.813374 16 H 3.401660 3.927238 3.423640 4.315363 5.008931 17 H 4.840406 4.391556 3.115288 3.200625 5.223008 11 12 13 14 15 11 O 0.000000 12 C 1.432995 0.000000 13 O 2.312471 1.433715 0.000000 14 H 2.072535 1.095417 2.073271 0.000000 15 H 2.068326 1.089291 2.068352 1.807363 0.000000 16 H 4.402224 4.122914 2.789544 4.605164 4.805681 17 H 6.176306 6.489309 5.499262 6.832440 7.372131 16 17 16 H 0.000000 17 H 3.203373 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1039345 0.7110252 0.5952805 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.0326336077 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.033038 0.016937 -0.042191 Rot= 0.999996 -0.000527 0.002684 0.000029 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.251241079 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000621130 -0.000159872 0.000676668 2 6 0.001494698 0.000118133 -0.001607128 3 6 -0.000527656 0.001184320 0.000956735 4 6 0.000048807 -0.000710185 -0.000216916 5 6 0.000299175 0.000045910 -0.000121512 6 6 0.000127041 0.000065497 0.000030862 7 6 -0.000422632 -0.000007115 -0.000029940 8 6 -0.000049677 -0.000319674 -0.000206685 9 1 0.000029074 -0.000037055 -0.000052061 10 1 0.000146483 -0.000018495 0.000005810 11 8 -0.000120026 -0.000029223 0.000096526 12 6 0.000340734 0.000096746 0.000027767 13 8 -0.000248254 -0.000078614 0.000014393 14 1 -0.000093355 0.000030616 -0.000073478 15 1 -0.000009081 -0.000021757 0.000002245 16 1 -0.000004127 0.000011662 0.000013912 17 1 -0.000390072 -0.000170895 0.000482805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607128 RMS 0.000442388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035954 RMS 0.000187548 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 31 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-03 DEPred=-1.13D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 1.5968D+00 9.7805D-01 Trust test= 1.01D+00 RLast= 3.26D-01 DXMaxT set to 9.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00946 0.01701 0.01953 0.02113 Eigenvalues --- 0.02146 0.02229 0.02443 0.02781 0.02948 Eigenvalues --- 0.04500 0.09012 0.09718 0.09824 0.11487 Eigenvalues --- 0.12305 0.13597 0.15293 0.15582 0.17365 Eigenvalues --- 0.19097 0.21053 0.22232 0.22510 0.23196 Eigenvalues --- 0.26553 0.30530 0.31444 0.31906 0.33730 Eigenvalues --- 0.34706 0.35512 0.35680 0.35709 0.35833 Eigenvalues --- 0.37038 0.40521 0.41625 0.43124 0.45892 Eigenvalues --- 0.48333 0.49685 0.51849 0.924221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.35943720D-06 EMin= 1.40783878D-03 Quartic linear search produced a step of 0.14377. Iteration 1 RMS(Cart)= 0.00841855 RMS(Int)= 0.00015047 Iteration 2 RMS(Cart)= 0.00009629 RMS(Int)= 0.00011564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011564 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27581 0.00014 -0.00028 0.00035 0.00007 2.27587 R2 2.83840 -0.00014 0.00048 -0.00079 -0.00031 2.83809 R3 2.09921 -0.00001 0.00000 -0.00013 -0.00013 2.09909 R4 2.65694 0.00003 -0.00019 -0.00001 -0.00018 2.65676 R5 2.62894 -0.00018 -0.00008 -0.00021 -0.00027 2.62867 R6 2.59741 0.00003 0.00007 0.00020 0.00026 2.59768 R7 2.04558 -0.00001 -0.00005 -0.00003 -0.00009 2.04549 R8 2.62316 0.00004 -0.00000 0.00002 -0.00000 2.62316 R9 2.59301 -0.00018 0.00008 -0.00066 -0.00058 2.59242 R10 2.59703 0.00022 -0.00003 0.00050 0.00045 2.59748 R11 2.59327 0.00003 0.00010 0.00018 0.00028 2.59355 R12 2.65089 -0.00005 0.00011 -0.00027 -0.00016 2.65073 R13 2.04433 -0.00000 -0.00000 0.00002 0.00002 2.04435 R14 2.04692 -0.00004 0.00009 -0.00018 -0.00009 2.04682 R15 2.70797 0.00018 -0.00011 0.00047 0.00036 2.70833 R16 2.70933 0.00006 -0.00008 0.00034 0.00026 2.70958 R17 2.07004 -0.00006 0.00005 -0.00014 -0.00009 2.06995 R18 2.05846 -0.00002 0.00002 -0.00019 -0.00017 2.05829 A1 2.16348 0.00002 0.00089 0.00024 0.00055 2.16404 A2 2.09463 -0.00003 0.00068 0.00007 0.00018 2.09481 A3 2.02488 0.00004 0.00036 -0.00033 -0.00055 2.02434 A4 2.07720 0.00003 0.00045 0.00217 0.00238 2.07958 A5 2.09307 -0.00015 -0.00034 -0.00249 -0.00306 2.09000 A6 2.11292 0.00012 0.00035 0.00033 0.00052 2.11344 A7 2.03774 0.00002 -0.00022 0.00026 0.00008 2.03782 A8 2.12724 -0.00001 0.00000 -0.00042 -0.00044 2.12680 A9 2.11815 -0.00001 0.00021 0.00014 0.00033 2.11847 A10 2.13177 -0.00010 0.00011 -0.00058 -0.00047 2.13130 A11 2.23636 0.00005 -0.00009 0.00044 0.00036 2.23672 A12 1.91459 0.00005 -0.00001 0.00013 0.00012 1.91471 A13 2.12695 -0.00001 -0.00001 0.00017 0.00014 2.12709 A14 1.91405 -0.00002 -0.00002 -0.00013 -0.00014 1.91391 A15 2.24172 0.00003 0.00005 -0.00002 0.00005 2.24177 A16 2.04030 0.00003 -0.00000 0.00023 0.00022 2.04052 A17 2.12218 -0.00016 0.00027 -0.00162 -0.00135 2.12083 A18 2.12067 0.00013 -0.00026 0.00140 0.00114 2.12182 A19 2.11667 -0.00006 -0.00015 -0.00039 -0.00050 2.11616 A20 2.08892 0.00000 0.00040 -0.00031 0.00007 2.08899 A21 2.07757 0.00006 -0.00025 0.00070 0.00043 2.07800 A22 1.84355 -0.00001 -0.00009 -0.00026 -0.00036 1.84319 A23 1.87697 -0.00008 0.00009 -0.00049 -0.00041 1.87656 A24 1.90912 0.00003 -0.00006 0.00015 0.00009 1.90920 A25 1.90972 0.00004 0.00006 0.00022 0.00028 1.91000 A26 1.90927 -0.00009 0.00009 -0.00107 -0.00098 1.90829 A27 1.90888 0.00006 -0.00005 0.00047 0.00042 1.90930 A28 1.94849 0.00004 -0.00011 0.00067 0.00056 1.94905 A29 1.84286 0.00007 -0.00005 -0.00003 -0.00008 1.84277 D1 -1.57080 -0.00104 0.00000 0.00000 0.00001 -1.57079 D2 1.56904 -0.00070 0.01193 0.00859 0.02051 1.58955 D3 1.54981 0.00044 0.02248 -0.00101 0.02148 1.57129 D4 -1.59354 0.00077 0.03441 0.00758 0.04199 -1.55155 D5 -3.13996 0.00013 0.00814 0.00372 0.01191 -3.12805 D6 0.01304 0.00020 0.00881 0.00645 0.01531 0.02835 D7 0.00341 -0.00021 -0.00389 -0.00497 -0.00887 -0.00547 D8 -3.12677 -0.00014 -0.00322 -0.00224 -0.00548 -3.13225 D9 -3.13927 -0.00014 -0.00666 -0.00501 -0.01163 3.13229 D10 -0.00572 -0.00016 -0.00762 -0.00467 -0.01226 -0.01798 D11 0.00053 0.00020 0.00552 0.00377 0.00929 0.00982 D12 3.13408 0.00018 0.00456 0.00411 0.00866 -3.14045 D13 -0.00301 0.00010 0.00062 0.00287 0.00350 0.00049 D14 -3.10844 0.00009 0.00040 0.00297 0.00337 -3.10507 D15 3.12723 0.00002 -0.00005 0.00015 0.00012 3.12735 D16 0.02180 0.00002 -0.00027 0.00025 -0.00001 0.02179 D17 -0.00143 0.00004 0.00117 0.00057 0.00173 0.00030 D18 -3.11287 -0.00001 0.00038 -0.00013 0.00025 -3.11263 D19 3.10995 0.00004 0.00135 0.00049 0.00184 3.11180 D20 -0.00149 -0.00001 0.00057 -0.00020 0.00036 -0.00113 D21 -3.02758 -0.00000 -0.00006 0.00180 0.00175 -3.02583 D22 0.14653 -0.00001 -0.00026 0.00190 0.00164 0.14818 D23 0.00531 -0.00006 0.00030 -0.00192 -0.00162 0.00369 D24 -3.12841 -0.00009 -0.00074 -0.00260 -0.00333 -3.13173 D25 3.11066 0.00000 0.00124 -0.00108 0.00015 3.11081 D26 -0.02306 -0.00002 0.00020 -0.00176 -0.00155 -0.02461 D27 -0.14432 0.00003 -0.00062 -0.00157 -0.00219 -0.14652 D28 3.02996 -0.00003 -0.00147 -0.00233 -0.00380 3.02616 D29 -0.00485 -0.00006 -0.00359 -0.00023 -0.00381 -0.00866 D30 -3.13845 -0.00005 -0.00264 -0.00056 -0.00318 3.14156 D31 3.12888 -0.00003 -0.00255 0.00043 -0.00212 3.12676 D32 -0.00472 -0.00002 -0.00160 0.00010 -0.00149 -0.00621 D33 0.23257 -0.00005 0.00047 0.00266 0.00313 0.23570 D34 -1.83933 0.00009 0.00035 0.00414 0.00449 -1.83484 D35 2.30434 -0.00000 0.00049 0.00306 0.00355 2.30789 D36 -0.23338 0.00003 -0.00014 -0.00281 -0.00295 -0.23633 D37 1.83842 -0.00002 -0.00012 -0.00351 -0.00362 1.83480 D38 -2.30569 0.00000 -0.00023 -0.00306 -0.00329 -2.30898 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.048387 0.001800 NO RMS Displacement 0.008413 0.001200 NO Predicted change in Energy=-2.266320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.685789 1.066267 1.053730 2 6 0 -0.012904 0.077097 1.192312 3 6 0 1.203456 0.005286 2.070306 4 6 0 2.461004 0.318224 1.525159 5 6 0 3.542577 0.220482 2.367928 6 6 0 3.411926 -0.167778 3.694221 7 6 0 2.190355 -0.478054 4.242696 8 6 0 1.074102 -0.389381 3.397889 9 1 0 0.094269 -0.626213 3.794142 10 1 0 2.094085 -0.771318 5.279553 11 8 0 4.640331 -0.142801 4.305786 12 6 0 5.588957 0.086707 3.256281 13 8 0 4.856840 0.505257 2.096648 14 1 0 6.118099 -0.846251 3.033951 15 1 0 6.275905 0.877352 3.555187 16 1 0 2.574928 0.634781 0.496342 17 1 0 -0.279782 -0.856679 0.653156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204340 0.000000 3 C 2.393398 1.501853 0.000000 4 C 3.268657 2.507818 1.405896 0.000000 5 C 4.507942 3.747543 2.367778 1.374632 0.000000 6 C 5.028551 4.248408 2.746705 2.417701 1.388117 7 C 4.563621 3.803602 2.434516 2.844700 2.414790 8 C 3.272799 2.502749 1.391033 2.435431 2.743378 9 H 3.314036 2.697341 2.144923 3.411990 3.826461 10 H 5.381635 4.675976 3.419884 3.926476 3.399906 11 O 6.356513 5.603095 4.102610 3.562850 2.256620 12 C 6.721845 5.970001 4.543763 3.582523 2.234891 13 O 5.667729 4.971474 3.687530 2.470144 1.371852 14 H 7.339748 6.467875 5.080103 4.123931 2.866152 15 H 7.399875 6.765553 5.356781 4.357419 3.051581 16 H 3.336036 2.737200 2.180496 1.082429 2.147283 17 H 2.005747 1.110788 2.225150 3.106879 4.325638 6 7 8 9 10 6 C 0.000000 7 C 1.374530 0.000000 8 C 2.366927 1.402705 0.000000 9 H 3.350670 2.148657 1.083133 0.000000 10 H 2.148079 1.081825 2.174144 2.495349 0.000000 11 O 1.372448 2.473612 3.688233 4.600233 2.797610 12 C 2.235177 3.583638 4.542095 5.566789 4.128434 13 O 2.256765 3.561258 4.099111 5.181099 4.403787 14 H 2.866995 4.125992 5.077706 6.075593 4.608800 15 H 3.051885 4.359072 5.356128 6.366351 4.814475 16 H 3.401632 3.927018 3.423502 4.315004 5.008736 17 H 4.832325 4.373755 3.095954 3.171564 5.200585 11 12 13 14 15 11 O 0.000000 12 C 1.433187 0.000000 13 O 2.312389 1.433850 0.000000 14 H 2.072730 1.095369 2.072651 0.000000 15 H 2.068626 1.089202 2.068703 1.807594 0.000000 16 H 4.402543 4.123351 2.790140 4.602932 4.807557 17 H 6.169185 6.489093 5.506671 6.826506 7.376020 16 17 16 H 0.000000 17 H 3.224657 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1078750 0.7104003 0.5946708 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9863042151 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.005927 0.001328 -0.007744 Rot= 1.000000 0.000013 0.000516 -0.000116 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.251263696 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000082997 0.000071679 -0.000124329 2 6 0.000089231 0.000028772 0.000244818 3 6 -0.000004408 -0.000112634 -0.000121929 4 6 -0.000006514 0.000033025 0.000025306 5 6 0.000060430 0.000044598 -0.000050230 6 6 0.000041668 -0.000017870 0.000017359 7 6 -0.000096578 0.000030530 0.000028138 8 6 0.000032440 -0.000035799 -0.000001870 9 1 -0.000004283 -0.000017896 0.000010476 10 1 0.000017578 -0.000001313 0.000004307 11 8 -0.000063699 -0.000009078 0.000027421 12 6 0.000086576 -0.000015287 -0.000029328 13 8 -0.000046265 0.000004012 -0.000019316 14 1 -0.000016997 0.000005986 0.000006623 15 1 -0.000022157 0.000001928 0.000003154 16 1 0.000022048 -0.000004046 -0.000007515 17 1 -0.000006073 -0.000006607 -0.000013085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244818 RMS 0.000057384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135557 RMS 0.000029777 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 31 out of 41 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 1 2 3 DE= -2.26D-05 DEPred=-2.27D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 1.6449D+00 1.8441D-01 Trust test= 9.98D-01 RLast= 6.15D-02 DXMaxT set to 9.78D-01 ITU= 1 1 0 Eigenvalues --- 0.00141 0.00964 0.01701 0.01949 0.02108 Eigenvalues --- 0.02145 0.02227 0.02442 0.02758 0.02942 Eigenvalues --- 0.04534 0.09006 0.09725 0.09824 0.11482 Eigenvalues --- 0.12303 0.13578 0.15281 0.15579 0.17366 Eigenvalues --- 0.19082 0.21081 0.22237 0.22519 0.23229 Eigenvalues --- 0.26552 0.30522 0.31445 0.31906 0.33720 Eigenvalues --- 0.34706 0.35513 0.35679 0.35709 0.35832 Eigenvalues --- 0.37019 0.40519 0.41594 0.43128 0.45906 Eigenvalues --- 0.48294 0.49682 0.51856 0.923911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.99606776D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99031 0.00969 Iteration 1 RMS(Cart)= 0.00036005 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27587 0.00012 -0.00000 0.00013 0.00013 2.27600 R2 2.83809 -0.00006 0.00000 -0.00027 -0.00026 2.83783 R3 2.09909 0.00001 0.00000 0.00008 0.00008 2.09916 R4 2.65676 0.00003 0.00000 0.00002 0.00002 2.65678 R5 2.62867 0.00002 0.00000 0.00010 0.00011 2.62878 R6 2.59768 -0.00001 -0.00000 0.00002 0.00002 2.59769 R7 2.04549 0.00001 0.00000 0.00002 0.00002 2.04551 R8 2.62316 0.00004 0.00000 0.00004 0.00004 2.62320 R9 2.59242 -0.00003 0.00001 -0.00007 -0.00006 2.59236 R10 2.59748 0.00004 -0.00000 0.00015 0.00014 2.59763 R11 2.59355 -0.00003 -0.00000 -0.00011 -0.00012 2.59343 R12 2.65073 -0.00004 0.00000 -0.00014 -0.00014 2.65059 R13 2.04435 0.00000 -0.00000 0.00001 0.00001 2.04436 R14 2.04682 0.00001 0.00000 0.00003 0.00003 2.04686 R15 2.70833 0.00005 -0.00000 0.00019 0.00019 2.70852 R16 2.70958 0.00003 -0.00000 0.00011 0.00011 2.70970 R17 2.06995 -0.00001 0.00000 -0.00007 -0.00007 2.06988 R18 2.05829 -0.00001 0.00000 -0.00003 -0.00003 2.05827 A1 2.16404 0.00014 -0.00001 0.00060 0.00060 2.16463 A2 2.09481 -0.00007 -0.00000 -0.00034 -0.00034 2.09447 A3 2.02434 -0.00006 0.00001 -0.00026 -0.00026 2.02408 A4 2.07958 0.00003 -0.00002 0.00016 0.00014 2.07972 A5 2.09000 -0.00004 0.00003 -0.00019 -0.00015 2.08985 A6 2.11344 0.00001 -0.00001 0.00003 0.00002 2.11346 A7 2.03782 0.00000 -0.00000 -0.00000 -0.00001 2.03781 A8 2.12680 0.00002 0.00000 0.00009 0.00010 2.12689 A9 2.11847 -0.00002 -0.00000 -0.00009 -0.00009 2.11838 A10 2.13130 -0.00002 0.00000 -0.00006 -0.00005 2.13125 A11 2.23672 0.00001 -0.00000 -0.00000 -0.00001 2.23671 A12 1.91471 0.00002 -0.00000 0.00006 0.00006 1.91477 A13 2.12709 0.00002 -0.00000 0.00007 0.00007 2.12716 A14 1.91391 -0.00000 0.00000 0.00003 0.00003 1.91395 A15 2.24177 -0.00001 -0.00000 -0.00010 -0.00010 2.24166 A16 2.04052 -0.00001 -0.00000 -0.00005 -0.00006 2.04046 A17 2.12083 -0.00001 0.00001 -0.00017 -0.00016 2.12068 A18 2.12182 0.00002 -0.00001 0.00022 0.00021 2.12203 A19 2.11616 0.00001 0.00000 0.00002 0.00002 2.11619 A20 2.08899 0.00001 -0.00000 0.00000 -0.00000 2.08899 A21 2.07800 -0.00001 -0.00000 -0.00002 -0.00002 2.07798 A22 1.84319 -0.00000 0.00000 0.00004 0.00005 1.84323 A23 1.87656 -0.00000 0.00000 -0.00002 -0.00001 1.87655 A24 1.90920 -0.00001 -0.00000 -0.00003 -0.00003 1.90917 A25 1.91000 -0.00001 -0.00000 -0.00010 -0.00010 1.90990 A26 1.90829 0.00001 0.00001 0.00001 0.00002 1.90831 A27 1.90930 -0.00000 -0.00000 -0.00004 -0.00005 1.90926 A28 1.94905 0.00001 -0.00001 0.00017 0.00017 1.94922 A29 1.84277 -0.00001 0.00000 0.00003 0.00003 1.84281 D1 -1.57079 0.00008 -0.00000 0.00000 -0.00000 -1.57080 D2 1.58955 0.00005 -0.00020 0.00004 -0.00016 1.58939 D3 1.57129 0.00001 -0.00021 0.00019 -0.00002 1.57127 D4 -1.55155 -0.00001 -0.00041 0.00023 -0.00018 -1.55173 D5 -3.12805 -0.00002 -0.00012 -0.00044 -0.00055 -3.12860 D6 0.02835 -0.00002 -0.00015 -0.00033 -0.00048 0.02787 D7 -0.00547 -0.00000 0.00009 -0.00048 -0.00039 -0.00586 D8 -3.13225 -0.00000 0.00005 -0.00037 -0.00032 -3.13257 D9 3.13229 0.00003 0.00011 0.00069 0.00081 3.13309 D10 -0.01798 0.00002 0.00012 0.00041 0.00053 -0.01745 D11 0.00982 0.00001 -0.00009 0.00073 0.00064 0.01046 D12 -3.14045 0.00000 -0.00008 0.00045 0.00037 -3.14008 D13 0.00049 -0.00000 -0.00003 0.00013 0.00010 0.00058 D14 -3.10507 -0.00000 -0.00003 -0.00003 -0.00006 -3.10514 D15 3.12735 -0.00000 -0.00000 0.00003 0.00002 3.12737 D16 0.02179 -0.00000 0.00000 -0.00014 -0.00013 0.02165 D17 0.00030 -0.00000 -0.00002 -0.00002 -0.00004 0.00026 D18 -3.11263 0.00000 -0.00000 -0.00005 -0.00005 -3.11267 D19 3.11180 -0.00000 -0.00002 0.00011 0.00010 3.11189 D20 -0.00113 0.00000 -0.00000 0.00009 0.00008 -0.00104 D21 -3.02583 0.00000 -0.00002 -0.00026 -0.00027 -3.02610 D22 0.14818 0.00000 -0.00002 -0.00040 -0.00041 0.14776 D23 0.00369 0.00001 0.00002 0.00024 0.00026 0.00395 D24 -3.13173 0.00000 0.00003 -0.00018 -0.00015 -3.13189 D25 3.11081 0.00001 -0.00000 0.00028 0.00027 3.11109 D26 -0.02461 -0.00000 0.00002 -0.00015 -0.00014 -0.02475 D27 -0.14652 -0.00000 0.00002 0.00027 0.00029 -0.14623 D28 3.02616 0.00000 0.00004 0.00023 0.00027 3.02643 D29 -0.00866 -0.00001 0.00004 -0.00059 -0.00055 -0.00921 D30 3.14156 -0.00000 0.00003 -0.00031 -0.00028 3.14127 D31 3.12676 -0.00000 0.00002 -0.00017 -0.00015 3.12662 D32 -0.00621 0.00000 0.00001 0.00011 0.00013 -0.00608 D33 0.23570 0.00000 -0.00003 -0.00052 -0.00055 0.23515 D34 -1.83484 0.00000 -0.00004 -0.00050 -0.00054 -1.83538 D35 2.30789 -0.00001 -0.00003 -0.00063 -0.00067 2.30723 D36 -0.23633 -0.00000 0.00003 0.00057 0.00060 -0.23573 D37 1.83480 -0.00001 0.00004 0.00053 0.00057 1.83536 D38 -2.30898 0.00001 0.00003 0.00072 0.00075 -2.30822 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-1.496199D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2043 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.5019 -DE/DX = -0.0001 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4059 -DE/DX = 0.0 ! ! R5 R(3,8) 1.391 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3746 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0824 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3881 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3719 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3745 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3724 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4027 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4332 -DE/DX = 0.0001 ! ! R16 R(12,13) 1.4339 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0954 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0892 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.9901 -DE/DX = 0.0001 ! ! A2 A(1,2,17) 120.0239 -DE/DX = -0.0001 ! ! A3 A(3,2,17) 115.9859 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 119.1513 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.7484 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.0913 -DE/DX = 0.0 ! ! A7 A(3,4,5) 116.7584 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.8564 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.3796 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.1146 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.1545 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.7046 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.8732 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.6591 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.4437 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.9131 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.5149 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.5711 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.2473 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.6903 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.0606 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.607 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5191 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.3894 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.435 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.337 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.3949 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6723 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.5832 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -89.9998 -DE/DX = 0.0001 ! ! D2 D(1,2,3,8) 91.0745 -DE/DX = 0.0001 ! ! D3 D(17,2,3,4) 90.0281 -DE/DX = 0.0 ! ! D4 D(17,2,3,8) -88.8975 -DE/DX = 0.0 ! ! D5 D(2,3,4,5) -179.2239 -DE/DX = 0.0 ! ! D6 D(2,3,4,16) 1.6244 -DE/DX = 0.0 ! ! D7 D(8,3,4,5) -0.3132 -DE/DX = 0.0 ! ! D8 D(8,3,4,16) -179.4648 -DE/DX = 0.0 ! ! D9 D(2,3,8,7) 179.4669 -DE/DX = 0.0 ! ! D10 D(2,3,8,9) -1.0301 -DE/DX = 0.0 ! ! D11 D(4,3,8,7) 0.5626 -DE/DX = 0.0 ! ! D12 D(4,3,8,9) -179.9344 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 0.028 -DE/DX = 0.0 ! ! D14 D(3,4,5,13) -177.9076 -DE/DX = 0.0 ! ! D15 D(16,4,5,6) 179.184 -DE/DX = 0.0 ! ! D16 D(16,4,5,13) 1.2484 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 0.0172 -DE/DX = 0.0 ! ! D18 D(4,5,6,11) -178.3404 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.293 -DE/DX = 0.0 ! ! D20 D(13,5,6,11) -0.0646 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -173.3674 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 8.4898 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.2114 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.4351 -DE/DX = 0.0 ! ! D25 D(11,6,7,8) 178.2364 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.4101 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -8.3948 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 173.3861 -DE/DX = 0.0 ! ! D29 D(6,7,8,3) -0.496 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 179.9979 -DE/DX = 0.0 ! ! D31 D(10,7,8,3) 179.1502 -DE/DX = 0.0 ! ! D32 D(10,7,8,9) -0.3558 -DE/DX = 0.0 ! ! D33 D(6,11,12,13) 13.5047 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -105.1288 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 132.2325 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -13.541 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 105.1262 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -132.2946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01521465 RMS(Int)= 0.01112076 Iteration 2 RMS(Cart)= 0.00046502 RMS(Int)= 0.01110897 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.01110897 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01110897 Iteration 1 RMS(Cart)= 0.00641888 RMS(Int)= 0.00472749 Iteration 2 RMS(Cart)= 0.00272619 RMS(Int)= 0.00527334 Iteration 3 RMS(Cart)= 0.00115993 RMS(Int)= 0.00578398 Iteration 4 RMS(Cart)= 0.00049398 RMS(Int)= 0.00603848 Iteration 5 RMS(Cart)= 0.00021046 RMS(Int)= 0.00615263 Iteration 6 RMS(Cart)= 0.00008968 RMS(Int)= 0.00620224 Iteration 7 RMS(Cart)= 0.00003822 RMS(Int)= 0.00622355 Iteration 8 RMS(Cart)= 0.00001629 RMS(Int)= 0.00623267 Iteration 9 RMS(Cart)= 0.00000694 RMS(Int)= 0.00623656 Iteration 10 RMS(Cart)= 0.00000296 RMS(Int)= 0.00623822 Iteration 11 RMS(Cart)= 0.00000126 RMS(Int)= 0.00623892 Iteration 12 RMS(Cart)= 0.00000054 RMS(Int)= 0.00623922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.608626 1.105650 0.984055 2 6 0 -0.025016 0.076192 1.210954 3 6 0 1.198403 -0.018871 2.076637 4 6 0 2.451329 0.310914 1.530653 5 6 0 3.536234 0.217305 2.369633 6 6 0 3.411829 -0.173554 3.695753 7 6 0 2.193181 -0.487514 4.248741 8 6 0 1.073884 -0.403861 3.407597 9 1 0 0.095650 -0.639118 3.808758 10 1 0 2.101367 -0.777595 5.286902 11 8 0 4.641810 -0.142378 4.303637 12 6 0 5.586092 0.094781 3.251875 13 8 0 4.847827 0.511162 2.095168 14 1 0 6.120802 -0.834158 3.026227 15 1 0 6.268432 0.889468 3.550569 16 1 0 2.559742 0.634363 0.503371 17 1 0 -0.304584 -0.849806 0.664758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204935 0.000000 3 C 2.392413 1.501731 0.000000 4 C 3.208379 2.507904 1.405944 0.000000 5 C 4.459691 3.747659 2.367927 1.374652 0.000000 6 C 5.015349 4.248352 2.746765 2.417628 1.388107 7 C 4.587643 3.803461 2.434594 2.844667 2.414873 8 C 3.314064 2.502653 1.391106 2.435400 2.743426 9 H 3.393990 2.697186 2.144997 3.411970 3.826507 10 H 5.422654 4.675875 3.420060 3.926415 3.399872 11 O 6.335951 5.602831 4.102662 3.562741 2.256555 12 C 6.673785 5.970782 4.543778 3.582745 2.235013 13 O 5.600077 4.971481 3.687760 2.470218 1.371845 14 H 7.295103 6.472637 5.079018 4.124678 2.866476 15 H 7.343545 6.763335 5.357495 4.357185 3.051445 16 H 3.239093 2.737371 2.180625 1.082442 2.147186 17 H 2.004545 1.110838 2.223246 3.113214 4.335574 6 7 8 9 10 6 C 0.000000 7 C 1.374580 0.000000 8 C 2.366867 1.402622 0.000000 9 H 3.350606 2.148535 1.083151 0.000000 10 H 2.148006 1.081829 2.174210 2.495393 0.000000 11 O 1.372352 2.473443 3.688002 4.599916 2.797170 12 C 2.235275 3.583945 4.542347 5.567197 4.128642 13 O 2.256723 3.561232 4.099071 5.180995 4.403533 14 H 2.867612 4.128064 5.079565 6.078885 4.611909 15 H 3.051438 4.357889 5.355042 6.364469 4.812316 16 H 3.401483 3.926930 3.423479 4.314983 5.008583 17 H 4.843137 4.383494 3.101968 3.176368 5.211337 11 12 13 14 15 11 O 0.000000 12 C 1.433219 0.000000 13 O 2.312335 1.434008 0.000000 14 H 2.073102 1.095335 2.072975 0.000000 15 H 2.068264 1.089189 2.068677 1.807655 0.000000 16 H 4.402313 4.123617 2.790041 4.604618 4.806753 17 H 6.181319 6.502729 5.517757 6.845609 7.386306 16 17 16 H 0.000000 17 H 3.230041 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0624492 0.7158399 0.5970650 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.1871720684 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.14D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.025876 0.004225 -0.024921 Rot= 0.999997 0.001038 0.001858 0.001401 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.250679991 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002357825 -0.001069363 0.003393173 2 6 0.009081924 0.002779599 -0.011949972 3 6 -0.003251112 0.001819580 0.004898217 4 6 -0.000254789 -0.000118677 -0.000757150 5 6 -0.000215918 -0.000204150 0.000028292 6 6 -0.000013660 0.000102499 0.000075872 7 6 -0.000192003 0.000179317 0.000348456 8 6 0.001095603 -0.001732398 -0.000330153 9 1 0.000018621 -0.000244418 0.000019623 10 1 0.000049282 0.000061150 0.000038553 11 8 -0.000033872 -0.000137012 0.000038677 12 6 -0.000044294 0.000147688 -0.000075026 13 8 0.000031659 -0.000073279 -0.000041477 14 1 -0.000044538 -0.000021625 0.000018752 15 1 0.000012929 -0.000006866 -0.000034061 16 1 -0.000109138 -0.000008283 0.000037532 17 1 -0.003772870 -0.001473763 0.004290692 ------------------------------------------------------------------- Cartesian Forces: Max 0.011949972 RMS 0.002541109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005889115 RMS 0.001105562 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 32 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.00965 0.01701 0.01949 0.02109 Eigenvalues --- 0.02146 0.02227 0.02442 0.02763 0.02943 Eigenvalues --- 0.04526 0.09008 0.09726 0.09823 0.11484 Eigenvalues --- 0.12301 0.13581 0.15286 0.15586 0.17368 Eigenvalues --- 0.19090 0.21069 0.22233 0.22518 0.23226 Eigenvalues --- 0.26546 0.30522 0.31448 0.31906 0.33720 Eigenvalues --- 0.34706 0.35513 0.35680 0.35709 0.35832 Eigenvalues --- 0.37021 0.40519 0.41594 0.43127 0.45905 Eigenvalues --- 0.48294 0.49682 0.51855 0.923911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08816773D-03 EMin= 1.41066100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03907664 RMS(Int)= 0.00454384 Iteration 2 RMS(Cart)= 0.00464351 RMS(Int)= 0.00073281 Iteration 3 RMS(Cart)= 0.00006472 RMS(Int)= 0.00073027 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00073027 Iteration 1 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000393 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27700 -0.00041 0.00000 -0.00061 -0.00061 2.27639 R2 2.83786 0.00007 0.00000 -0.00127 -0.00127 2.83659 R3 2.09918 0.00007 0.00000 0.00017 0.00017 2.09935 R4 2.65685 -0.00036 0.00000 -0.00048 -0.00038 2.65647 R5 2.62881 0.00037 0.00000 0.00098 0.00106 2.62987 R6 2.59772 -0.00009 0.00000 0.00053 0.00054 2.59826 R7 2.04552 -0.00005 0.00000 -0.00036 -0.00036 2.04516 R8 2.62314 0.00015 0.00000 -0.00023 -0.00031 2.62283 R9 2.59241 -0.00003 0.00000 -0.00027 -0.00027 2.59214 R10 2.59758 -0.00003 0.00000 0.00100 0.00090 2.59848 R11 2.59337 -0.00004 0.00000 -0.00047 -0.00047 2.59290 R12 2.65057 -0.00003 0.00000 -0.00081 -0.00082 2.64975 R13 2.04436 0.00002 0.00000 0.00003 0.00003 2.04439 R14 2.04686 0.00004 0.00000 0.00058 0.00058 2.04744 R15 2.70839 0.00006 0.00000 0.00121 0.00121 2.70960 R16 2.70988 -0.00009 0.00000 0.00022 0.00023 2.71011 R17 2.06988 -0.00001 0.00000 -0.00025 -0.00025 2.06963 R18 2.05827 -0.00001 0.00000 -0.00019 -0.00019 2.05808 A1 2.16183 0.00024 0.00000 0.01002 0.00626 2.16809 A2 2.09176 -0.00011 0.00000 0.00692 0.00316 2.09492 A3 2.02162 0.00100 0.00000 0.00204 -0.00172 2.01990 A4 2.07979 -0.00178 0.00000 0.00468 0.00364 2.08342 A5 2.08993 0.00176 0.00000 -0.00385 -0.00488 2.08505 A6 2.11324 0.00004 0.00000 0.00073 0.00005 2.11329 A7 2.03794 -0.00015 0.00000 -0.00026 -0.00010 2.03785 A8 2.12692 -0.00003 0.00000 -0.00114 -0.00123 2.12569 A9 2.11826 0.00018 0.00000 0.00135 0.00126 2.11952 A10 2.13118 0.00020 0.00000 -0.00024 -0.00025 2.13093 A11 2.23682 -0.00020 0.00000 -0.00001 -0.00001 2.23681 A12 1.91467 -0.00000 0.00000 0.00033 0.00032 1.91499 A13 2.12716 0.00002 0.00000 0.00060 0.00048 2.12764 A14 1.91394 -0.00001 0.00000 0.00034 0.00038 1.91432 A15 2.24155 -0.00001 0.00000 -0.00073 -0.00067 2.24088 A16 2.04048 -0.00025 0.00000 -0.00041 -0.00048 2.04000 A17 2.12063 0.00006 0.00000 -0.00064 -0.00063 2.12000 A18 2.12205 0.00018 0.00000 0.00113 0.00114 2.12319 A19 2.11629 0.00015 0.00000 -0.00012 -0.00000 2.11629 A20 2.08898 0.00000 0.00000 0.00132 0.00125 2.09023 A21 2.07790 -0.00015 0.00000 -0.00124 -0.00131 2.07659 A22 1.84336 -0.00004 0.00000 -0.00044 -0.00046 1.84290 A23 1.87632 0.00008 0.00000 -0.00000 -0.00001 1.87631 A24 1.90972 -0.00008 0.00000 -0.00086 -0.00086 1.90886 A25 1.90947 0.00004 0.00000 0.00000 0.00001 1.90948 A26 1.90859 -0.00003 0.00000 0.00034 0.00034 1.90892 A27 1.90909 -0.00002 0.00000 -0.00031 -0.00031 1.90878 A28 1.94921 0.00001 0.00000 0.00081 0.00081 1.95002 A29 1.84277 -0.00001 0.00000 0.00005 0.00004 1.84281 D1 -1.41372 -0.00435 0.00000 0.00000 0.00001 -1.41371 D2 1.70547 -0.00369 0.00000 0.07896 0.07894 1.78442 D3 1.59186 0.00523 0.00000 0.16147 0.16144 1.75330 D4 -1.57213 0.00589 0.00000 0.24043 0.24038 -1.33175 D5 3.13233 0.00035 0.00000 0.05043 0.05062 -3.10023 D6 0.00279 0.00038 0.00000 0.05534 0.05549 0.05828 D7 0.01345 -0.00034 0.00000 -0.02955 -0.02957 -0.01612 D8 -3.11610 -0.00032 0.00000 -0.02464 -0.02470 -3.14080 D9 -3.12803 -0.00016 0.00000 -0.03981 -0.03963 3.11552 D10 0.00731 -0.00026 0.00000 -0.04717 -0.04703 -0.03972 D11 -0.00928 0.00049 0.00000 0.04074 0.04074 0.03146 D12 3.12607 0.00039 0.00000 0.03338 0.03334 -3.12378 D13 -0.00773 0.00004 0.00000 0.00589 0.00592 -0.00180 D14 -3.11112 0.00004 0.00000 0.00322 0.00322 -3.10790 D15 3.12188 0.00001 0.00000 0.00099 0.00106 3.12294 D16 0.01849 0.00001 0.00000 -0.00168 -0.00164 0.01684 D17 -0.00255 0.00013 0.00000 0.00759 0.00758 0.00503 D18 -3.11176 0.00002 0.00000 0.00135 0.00134 -3.11042 D19 3.10714 0.00012 0.00000 0.00981 0.00983 3.11697 D20 -0.00207 0.00001 0.00000 0.00358 0.00359 0.00152 D21 -3.02688 -0.00003 0.00000 -0.00092 -0.00090 -3.02778 D22 0.14908 -0.00004 0.00000 -0.00331 -0.00332 0.14576 D23 0.00704 0.00000 0.00000 0.00233 0.00231 0.00935 D24 -3.12587 -0.00013 0.00000 -0.00818 -0.00816 -3.13403 D25 3.10971 0.00013 0.00000 0.00985 0.00983 3.11954 D26 -0.02321 -0.00000 0.00000 -0.00066 -0.00064 -0.02385 D27 -0.14598 0.00002 0.00000 -0.00216 -0.00217 -0.14815 D28 3.03071 -0.00009 0.00000 -0.00895 -0.00895 3.02177 D29 -0.00118 -0.00031 0.00000 -0.02609 -0.02606 -0.02723 D30 -3.13656 -0.00021 0.00000 -0.01878 -0.01872 3.12790 D31 3.13173 -0.00017 0.00000 -0.01558 -0.01557 3.11616 D32 -0.00365 -0.00007 0.00000 -0.00827 -0.00824 -0.01189 D33 0.23569 -0.00003 0.00000 0.00007 0.00007 0.23576 D34 -1.83536 -0.00000 0.00000 0.00015 0.00015 -1.83521 D35 2.30719 0.00001 0.00000 -0.00030 -0.00030 2.30689 D36 -0.23686 0.00004 0.00000 0.00200 0.00201 -0.23485 D37 1.83492 -0.00003 0.00000 0.00115 0.00115 1.83607 D38 -2.30860 -0.00004 0.00000 0.00217 0.00217 -2.30643 Item Value Threshold Converged? Maximum Force 0.005804 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.270703 0.001800 NO RMS Displacement 0.042347 0.001200 NO Predicted change in Energy=-1.158874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.606817 1.085710 0.914413 2 6 0 -0.011395 0.075838 1.191399 3 6 0 1.203390 0.026539 2.071768 4 6 0 2.460742 0.345830 1.530253 5 6 0 3.543119 0.234690 2.370829 6 6 0 3.412269 -0.169933 3.692019 7 6 0 2.190754 -0.489423 4.236638 8 6 0 1.076229 -0.399312 3.390563 9 1 0 0.098643 -0.655709 3.781041 10 1 0 2.096043 -0.797393 5.269387 11 8 0 4.640142 -0.153423 4.304161 12 6 0 5.589661 0.086487 3.256874 13 8 0 4.857814 0.518913 2.101827 14 1 0 6.117562 -0.844626 3.024886 15 1 0 6.276655 0.873537 3.564625 16 1 0 2.572814 0.678752 0.506596 17 1 0 -0.369268 -0.903498 0.808007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204612 0.000000 3 C 2.395447 1.501060 0.000000 4 C 3.215059 2.509816 1.405744 0.000000 5 C 4.479660 3.748448 2.367931 1.374940 0.000000 6 C 5.044283 4.246760 2.746445 2.417570 1.387942 7 C 4.620025 3.800323 2.434701 2.845182 2.415466 8 C 3.342044 2.499003 1.391668 2.435747 2.743603 9 H 3.427502 2.693235 2.146519 3.413010 3.826999 10 H 5.460525 4.672666 3.420594 3.926969 3.400127 11 O 6.368393 5.601665 4.102101 3.562809 2.256516 12 C 6.699397 5.969768 4.543946 3.583101 2.235033 13 O 5.620802 4.973368 3.687567 2.470346 1.371703 14 H 7.307364 6.463206 5.080988 4.125948 2.867136 15 H 7.379080 6.768167 5.355748 4.356413 3.050490 16 H 3.231406 2.740547 2.179556 1.082253 2.148034 17 H 2.006166 1.110929 2.221556 3.176698 4.364018 6 7 8 9 10 6 C 0.000000 7 C 1.375057 0.000000 8 C 2.366552 1.402187 0.000000 9 H 3.350226 2.147591 1.083461 0.000000 10 H 2.148080 1.081844 2.174504 2.494966 0.000000 11 O 1.372102 2.473249 3.687357 4.599039 2.796212 12 C 2.235205 3.583878 4.541469 5.565688 4.127569 13 O 2.256728 3.561934 4.099312 5.181622 4.403803 14 H 2.866860 4.124844 5.074156 6.069171 4.605717 15 H 3.051191 4.359340 5.356759 6.368144 4.814119 16 H 3.401745 3.927317 3.423339 4.315588 5.009041 17 H 4.812032 4.298916 3.002209 3.019813 5.098326 11 12 13 14 15 11 O 0.000000 12 C 1.433860 0.000000 13 O 2.312941 1.434129 0.000000 14 H 2.072939 1.095202 2.073220 0.000000 15 H 2.068752 1.089091 2.068488 1.807958 0.000000 16 H 4.403165 4.125066 2.791332 4.607353 4.807069 17 H 6.154664 6.518117 5.569525 6.855434 7.411145 16 17 16 H 0.000000 17 H 3.354133 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0748503 0.7133955 0.5942592 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9498411961 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.10D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.034435 0.005624 -0.044315 Rot= 0.999996 0.000018 0.002783 -0.000183 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.251821090 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001804758 0.000457366 -0.002399570 2 6 -0.002159755 0.000320517 0.003442860 3 6 0.000781520 -0.002882949 -0.001915900 4 6 -0.000069496 0.002276988 0.000753226 5 6 -0.000288223 0.000002046 -0.000182937 6 6 -0.000041719 0.000141565 0.000140657 7 6 0.000105337 -0.000078698 -0.000067396 8 6 0.000103994 -0.000224140 0.000000959 9 1 0.000003382 -0.000055182 -0.000115651 10 1 -0.000058190 0.000025346 -0.000013568 11 8 0.000108199 -0.000028206 -0.000161359 12 6 -0.000237567 0.000150338 -0.000009033 13 8 0.000173191 -0.000105262 0.000174927 14 1 0.000027518 -0.000018831 -0.000024496 15 1 0.000076982 -0.000021821 0.000015145 16 1 -0.000087548 0.000008223 -0.000012798 17 1 -0.000242385 0.000032701 0.000374932 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442860 RMS 0.000937896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003243167 RMS 0.000472689 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 32 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-03 DEPred=-1.16D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.6449D+00 9.7534D-01 Trust test= 9.85D-01 RLast= 3.25D-01 DXMaxT set to 9.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.01021 0.01701 0.01945 0.02105 Eigenvalues --- 0.02145 0.02227 0.02442 0.02748 0.02950 Eigenvalues --- 0.04456 0.09010 0.09725 0.09823 0.11479 Eigenvalues --- 0.12300 0.13564 0.15267 0.15574 0.17355 Eigenvalues --- 0.19071 0.21084 0.22239 0.22524 0.23215 Eigenvalues --- 0.26564 0.30521 0.31445 0.31908 0.33723 Eigenvalues --- 0.34706 0.35515 0.35682 0.35709 0.35832 Eigenvalues --- 0.37027 0.40512 0.41593 0.43129 0.45907 Eigenvalues --- 0.48291 0.49683 0.51856 0.923971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.06121956D-06 EMin= 1.41064605D-03 Quartic linear search produced a step of 0.09667. Iteration 1 RMS(Cart)= 0.00520783 RMS(Int)= 0.00008815 Iteration 2 RMS(Cart)= 0.00004244 RMS(Int)= 0.00007720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007720 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27639 0.00004 -0.00006 0.00017 0.00011 2.27650 R2 2.83659 -0.00032 -0.00012 -0.00097 -0.00110 2.83550 R3 2.09935 -0.00008 0.00002 -0.00026 -0.00024 2.09911 R4 2.65647 -0.00000 -0.00004 0.00015 0.00012 2.65659 R5 2.62987 -0.00008 0.00010 -0.00024 -0.00013 2.62975 R6 2.59826 -0.00018 0.00005 -0.00042 -0.00037 2.59790 R7 2.04516 0.00001 -0.00003 0.00002 -0.00001 2.04515 R8 2.62283 0.00003 -0.00003 0.00017 0.00013 2.62296 R9 2.59214 0.00009 -0.00003 0.00004 0.00001 2.59216 R10 2.59848 -0.00002 0.00009 -0.00015 -0.00008 2.59841 R11 2.59290 0.00001 -0.00005 -0.00001 -0.00005 2.59284 R12 2.64975 -0.00001 -0.00008 0.00006 -0.00002 2.64972 R13 2.04439 -0.00002 0.00000 -0.00004 -0.00004 2.04435 R14 2.04744 -0.00003 0.00006 -0.00013 -0.00007 2.04737 R15 2.70960 -0.00012 0.00012 -0.00045 -0.00033 2.70927 R16 2.71011 -0.00016 0.00002 -0.00060 -0.00058 2.70953 R17 2.06963 0.00003 -0.00002 0.00016 0.00014 2.06977 R18 2.05808 0.00004 -0.00002 0.00016 0.00014 2.05822 A1 2.16809 -0.00011 0.00061 -0.00023 -0.00001 2.16808 A2 2.09492 0.00007 0.00031 0.00006 -0.00002 2.09490 A3 2.01990 0.00009 -0.00017 0.00019 -0.00036 2.01953 A4 2.08342 0.00000 0.00035 0.00096 0.00117 2.08460 A5 2.08505 0.00003 -0.00047 -0.00099 -0.00159 2.08347 A6 2.11329 0.00001 0.00000 -0.00029 -0.00038 2.11292 A7 2.03785 0.00001 -0.00001 0.00023 0.00024 2.03809 A8 2.12569 -0.00009 -0.00012 -0.00084 -0.00097 2.12472 A9 2.11952 0.00008 0.00012 0.00057 0.00068 2.12021 A10 2.13093 0.00002 -0.00002 -0.00002 -0.00005 2.13089 A11 2.23681 0.00006 -0.00000 0.00032 0.00032 2.23714 A12 1.91499 -0.00008 0.00003 -0.00028 -0.00025 1.91474 A13 2.12764 -0.00003 0.00005 -0.00014 -0.00011 2.12753 A14 1.91432 -0.00004 0.00004 -0.00013 -0.00009 1.91423 A15 2.24088 0.00006 -0.00006 0.00032 0.00026 2.24114 A16 2.04000 -0.00001 -0.00005 0.00006 0.00001 2.04001 A17 2.12000 0.00006 -0.00006 0.00042 0.00036 2.12036 A18 2.12319 -0.00005 0.00011 -0.00048 -0.00037 2.12282 A19 2.11629 -0.00000 -0.00000 0.00010 0.00012 2.11640 A20 2.09023 -0.00009 0.00012 -0.00074 -0.00063 2.08960 A21 2.07659 0.00009 -0.00013 0.00065 0.00051 2.07711 A22 1.84290 0.00006 -0.00004 0.00030 0.00025 1.84316 A23 1.87631 0.00001 -0.00000 0.00002 0.00002 1.87633 A24 1.90886 0.00001 -0.00008 0.00009 0.00000 1.90886 A25 1.90948 0.00001 0.00000 0.00025 0.00025 1.90973 A26 1.90892 -0.00003 0.00003 -0.00022 -0.00019 1.90873 A27 1.90878 0.00004 -0.00003 0.00053 0.00050 1.90928 A28 1.95002 -0.00004 0.00008 -0.00064 -0.00056 1.94945 A29 1.84281 0.00006 0.00000 0.00039 0.00039 1.84320 D1 -1.41371 0.00324 0.00000 0.00000 -0.00000 -1.41371 D2 1.78442 0.00247 0.00763 0.00642 0.01404 1.79846 D3 1.75330 0.00080 0.01561 -0.00133 0.01427 1.76757 D4 -1.33175 0.00003 0.02324 0.00508 0.02831 -1.30344 D5 -3.10023 -0.00047 0.00489 0.00205 0.00697 -3.09326 D6 0.05828 -0.00048 0.00536 0.00430 0.00969 0.06796 D7 -0.01612 0.00031 -0.00286 -0.00449 -0.00735 -0.02347 D8 -3.14080 0.00030 -0.00239 -0.00224 -0.00464 3.13775 D9 3.11552 0.00045 -0.00383 -0.00332 -0.00712 3.10840 D10 -0.03972 0.00052 -0.00455 -0.00225 -0.00678 -0.04649 D11 0.03146 -0.00034 0.00394 0.00317 0.00711 0.03856 D12 -3.12378 -0.00026 0.00322 0.00424 0.00745 -3.11633 D13 -0.00180 -0.00014 0.00057 0.00243 0.00301 0.00121 D14 -3.10790 -0.00009 0.00031 0.00161 0.00192 -3.10597 D15 3.12294 -0.00013 0.00010 0.00018 0.00029 3.12323 D16 0.01684 -0.00008 -0.00016 -0.00064 -0.00080 0.01605 D17 0.00503 -0.00002 0.00073 0.00108 0.00181 0.00684 D18 -3.11042 0.00000 0.00013 -0.00101 -0.00088 -3.11130 D19 3.11697 -0.00006 0.00095 0.00178 0.00273 3.11971 D20 0.00152 -0.00004 0.00035 -0.00031 0.00004 0.00156 D21 -3.02778 -0.00002 -0.00009 0.00033 0.00025 -3.02754 D22 0.14576 0.00002 -0.00032 -0.00041 -0.00074 0.14502 D23 0.00935 0.00001 0.00022 -0.00250 -0.00228 0.00707 D24 -3.13403 0.00009 -0.00079 -0.00160 -0.00239 -3.13642 D25 3.11954 -0.00002 0.00095 -0.00000 0.00095 3.12048 D26 -0.02385 0.00006 -0.00006 0.00091 0.00085 -0.02301 D27 -0.14815 0.00004 -0.00021 0.00091 0.00070 -0.14745 D28 3.02177 0.00007 -0.00087 -0.00135 -0.00222 3.01955 D29 -0.02723 0.00017 -0.00252 0.00039 -0.00212 -0.02936 D30 3.12790 0.00009 -0.00181 -0.00066 -0.00246 3.12544 D31 3.11616 0.00009 -0.00151 -0.00052 -0.00202 3.11414 D32 -0.01189 0.00001 -0.00080 -0.00156 -0.00236 -0.01425 D33 0.23576 -0.00002 0.00001 -0.00114 -0.00114 0.23462 D34 -1.83521 0.00001 0.00001 -0.00094 -0.00092 -1.83613 D35 2.30689 0.00004 -0.00003 -0.00036 -0.00039 2.30650 D36 -0.23485 0.00000 0.00019 0.00095 0.00115 -0.23371 D37 1.83607 -0.00000 0.00011 0.00095 0.00106 1.83713 D38 -2.30643 -0.00004 0.00021 0.00035 0.00056 -2.30588 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.034614 0.001800 NO RMS Displacement 0.005205 0.001200 NO Predicted change in Energy=-1.178118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.605937 1.082857 0.905099 2 6 0 -0.010189 0.075457 1.190507 3 6 0 1.203482 0.033761 2.071817 4 6 0 2.461838 0.349172 1.530194 5 6 0 3.543729 0.236751 2.370910 6 6 0 3.412161 -0.168944 3.691772 7 6 0 2.190505 -0.490198 4.234933 8 6 0 1.076356 -0.398054 3.388604 9 1 0 0.098782 -0.657834 3.776765 10 1 0 2.095018 -0.801123 5.266702 11 8 0 4.640013 -0.154678 4.303952 12 6 0 5.589962 0.085801 3.257426 13 8 0 4.858947 0.519269 2.102625 14 1 0 6.117607 -0.845373 3.024755 15 1 0 6.277668 0.871921 3.566221 16 1 0 2.573726 0.682574 0.506681 17 1 0 -0.375311 -0.908380 0.826324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204670 0.000000 3 C 2.394960 1.500480 0.000000 4 C 3.215631 2.510224 1.405809 0.000000 5 C 4.481543 3.748293 2.367999 1.374747 0.000000 6 C 5.047541 4.246002 2.746563 2.417431 1.388011 7 C 4.624110 3.798888 2.434712 2.844956 2.415420 8 C 3.345296 2.497283 1.391601 2.435486 2.743467 9 H 3.431195 2.690413 2.146046 3.412502 3.826797 10 H 5.465174 4.670723 3.420404 3.926732 3.400230 11 O 6.372102 5.600971 4.102156 3.562589 2.256481 12 C 6.701994 5.969418 4.544181 3.582995 2.235121 13 O 5.622869 4.973672 3.687694 2.470373 1.371711 14 H 7.308698 6.462374 5.082283 4.126173 2.867639 15 H 7.383095 6.768716 5.355663 4.356516 3.050678 16 H 3.229431 2.740954 2.179032 1.082246 2.148258 17 H 2.006095 1.110800 2.220691 3.182182 4.365311 6 7 8 9 10 6 C 0.000000 7 C 1.375017 0.000000 8 C 2.366514 1.402174 0.000000 9 H 3.350331 2.147866 1.083423 0.000000 10 H 2.148238 1.081823 2.174256 2.495076 0.000000 11 O 1.372074 2.473343 3.687376 4.599334 2.796745 12 C 2.235255 3.583797 4.541361 5.565587 4.127767 13 O 2.256593 3.561789 4.099173 5.181456 4.403876 14 H 2.867387 4.124659 5.074120 6.068521 4.605379 15 H 3.051277 4.359753 5.357055 6.368918 4.815110 16 H 3.401891 3.927101 3.422771 4.314568 5.008825 17 H 4.806506 4.286829 2.988820 2.998773 5.082419 11 12 13 14 15 11 O 0.000000 12 C 1.433684 0.000000 13 O 2.312569 1.433821 0.000000 14 H 2.072846 1.095276 2.072872 0.000000 15 H 2.068833 1.089165 2.068634 1.807735 0.000000 16 H 4.403385 4.125581 2.792121 4.608081 4.807892 17 H 6.149425 6.517908 5.573561 6.855294 7.412060 16 17 16 H 0.000000 17 H 3.366026 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0770026 0.7131779 0.5939733 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9565664869 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.10D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.003924 0.000070 -0.005162 Rot= 1.000000 0.000107 0.000325 0.000020 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.251832670 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002090654 0.000515574 -0.003005134 2 6 -0.003193774 0.000641823 0.004744429 3 6 0.001433859 -0.004012042 -0.002500575 4 6 -0.000298320 0.002882012 0.000748495 5 6 -0.000155291 -0.000014244 -0.000035169 6 6 0.000036598 0.000029499 0.000025109 7 6 -0.000015226 0.000006774 0.000019309 8 6 0.000073342 -0.000037002 0.000071452 9 1 -0.000012890 -0.000024252 -0.000010982 10 1 -0.000018720 0.000007921 0.000000883 11 8 0.000001889 -0.000013890 -0.000027979 12 6 -0.000079430 0.000013597 -0.000022039 13 8 0.000116243 -0.000002144 0.000007288 14 1 0.000009206 -0.000004042 0.000004011 15 1 0.000010704 -0.000000119 0.000002237 16 1 -0.000012668 -0.000002468 -0.000013341 17 1 0.000013824 0.000013003 -0.000007995 ------------------------------------------------------------------- Cartesian Forces: Max 0.004744429 RMS 0.001254126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003996444 RMS 0.000572290 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 32 out of 41 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 1 2 3 DE= -1.16D-05 DEPred=-1.18D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 1.6449D+00 1.2375D-01 Trust test= 9.83D-01 RLast= 4.12D-02 DXMaxT set to 9.78D-01 ITU= 1 1 0 Eigenvalues --- 0.00141 0.01063 0.01702 0.01923 0.02099 Eigenvalues --- 0.02144 0.02227 0.02442 0.02719 0.02951 Eigenvalues --- 0.04555 0.08996 0.09730 0.09823 0.11472 Eigenvalues --- 0.12303 0.13542 0.15208 0.15571 0.17353 Eigenvalues --- 0.19046 0.21068 0.22238 0.22544 0.23296 Eigenvalues --- 0.26536 0.30509 0.31416 0.31897 0.33680 Eigenvalues --- 0.34702 0.35499 0.35635 0.35708 0.35831 Eigenvalues --- 0.36999 0.40456 0.41590 0.43140 0.45949 Eigenvalues --- 0.48282 0.49610 0.51860 0.924231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.84401024D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99431 0.00569 Iteration 1 RMS(Cart)= 0.00027436 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27650 0.00011 -0.00000 0.00012 0.00012 2.27662 R2 2.83550 -0.00010 0.00001 -0.00038 -0.00037 2.83513 R3 2.09911 -0.00001 0.00000 -0.00000 -0.00000 2.09911 R4 2.65659 0.00002 -0.00000 0.00011 0.00011 2.65670 R5 2.62975 0.00005 0.00000 0.00016 0.00016 2.62991 R6 2.59790 -0.00006 0.00000 -0.00013 -0.00013 2.59777 R7 2.04515 0.00001 0.00000 0.00002 0.00002 2.04517 R8 2.62296 0.00004 -0.00000 0.00003 0.00003 2.62299 R9 2.59216 0.00008 -0.00000 0.00021 0.00021 2.59237 R10 2.59841 0.00003 0.00000 0.00006 0.00006 2.59847 R11 2.59284 -0.00003 0.00000 -0.00012 -0.00012 2.59272 R12 2.64972 -0.00003 0.00000 -0.00008 -0.00008 2.64965 R13 2.04435 0.00000 0.00000 -0.00001 -0.00001 2.04434 R14 2.04737 0.00001 0.00000 0.00004 0.00004 2.04741 R15 2.70927 -0.00002 0.00000 -0.00001 -0.00001 2.70926 R16 2.70953 -0.00004 0.00000 -0.00016 -0.00016 2.70937 R17 2.06977 0.00001 -0.00000 0.00002 0.00002 2.06980 R18 2.05822 0.00001 -0.00000 0.00003 0.00003 2.05825 A1 2.16808 0.00009 0.00000 0.00027 0.00027 2.16835 A2 2.09490 0.00002 0.00000 -0.00014 -0.00014 2.09475 A3 2.01953 0.00001 0.00000 -0.00012 -0.00011 2.01942 A4 2.08460 0.00000 -0.00001 -0.00004 -0.00005 2.08455 A5 2.08347 0.00002 0.00001 0.00018 0.00019 2.08366 A6 2.11292 0.00004 0.00000 -0.00014 -0.00013 2.11278 A7 2.03809 -0.00003 -0.00000 -0.00002 -0.00002 2.03807 A8 2.12472 0.00000 0.00001 -0.00011 -0.00010 2.12461 A9 2.12021 0.00003 -0.00000 0.00013 0.00012 2.12033 A10 2.13089 0.00002 0.00000 0.00012 0.00012 2.13100 A11 2.23714 -0.00000 -0.00000 -0.00004 -0.00004 2.23710 A12 1.91474 -0.00002 0.00000 -0.00008 -0.00008 1.91467 A13 2.12753 0.00001 0.00000 -0.00004 -0.00004 2.12749 A14 1.91423 -0.00001 0.00000 0.00005 0.00005 1.91428 A15 2.24114 -0.00001 -0.00000 -0.00000 -0.00001 2.24114 A16 2.04001 -0.00002 -0.00000 -0.00007 -0.00007 2.03993 A17 2.12036 0.00003 -0.00000 0.00017 0.00017 2.12053 A18 2.12282 -0.00001 0.00000 -0.00010 -0.00010 2.12272 A19 2.11640 -0.00001 -0.00000 0.00012 0.00012 2.11653 A20 2.08960 -0.00000 0.00000 -0.00018 -0.00017 2.08943 A21 2.07711 0.00001 -0.00000 0.00005 0.00005 2.07715 A22 1.84316 0.00002 -0.00000 0.00003 0.00003 1.84318 A23 1.87633 0.00002 -0.00000 0.00008 0.00008 1.87641 A24 1.90886 0.00000 -0.00000 -0.00003 -0.00003 1.90883 A25 1.90973 -0.00002 -0.00000 0.00000 0.00000 1.90973 A26 1.90873 0.00001 0.00000 0.00005 0.00005 1.90879 A27 1.90928 -0.00001 -0.00000 0.00003 0.00003 1.90931 A28 1.94945 -0.00001 0.00000 -0.00012 -0.00012 1.94933 A29 1.84320 -0.00002 -0.00000 0.00000 -0.00000 1.84320 D1 -1.41371 0.00400 0.00000 0.00000 -0.00000 -1.41371 D2 1.79846 0.00296 -0.00008 -0.00001 -0.00009 1.79837 D3 1.76757 0.00050 -0.00008 -0.00015 -0.00023 1.76734 D4 -1.30344 -0.00053 -0.00016 -0.00016 -0.00032 -1.30376 D5 -3.09326 -0.00057 -0.00004 -0.00028 -0.00032 -3.09357 D6 0.06796 -0.00065 -0.00006 -0.00033 -0.00038 0.06758 D7 -0.02347 0.00048 0.00004 -0.00025 -0.00021 -0.02368 D8 3.13775 0.00041 0.00003 -0.00030 -0.00028 3.13747 D9 3.10840 0.00057 0.00004 0.00062 0.00066 3.10906 D10 -0.04649 0.00064 0.00004 0.00063 0.00067 -0.04583 D11 0.03856 -0.00048 -0.00004 0.00060 0.00056 0.03913 D12 -3.11633 -0.00042 -0.00004 0.00061 0.00057 -3.11576 D13 0.00121 -0.00022 -0.00002 -0.00020 -0.00022 0.00099 D14 -3.10597 -0.00016 -0.00001 -0.00026 -0.00027 -3.10624 D15 3.12323 -0.00014 -0.00000 -0.00015 -0.00015 3.12308 D16 0.01605 -0.00008 0.00000 -0.00021 -0.00020 0.01584 D17 0.00684 -0.00006 -0.00001 0.00033 0.00032 0.00716 D18 -3.11130 0.00002 0.00001 -0.00008 -0.00007 -3.11138 D19 3.11971 -0.00011 -0.00002 0.00037 0.00036 3.12006 D20 0.00156 -0.00003 -0.00000 -0.00003 -0.00003 0.00153 D21 -3.02754 -0.00002 -0.00000 -0.00010 -0.00010 -3.02764 D22 0.14502 0.00003 0.00000 -0.00015 -0.00015 0.14487 D23 0.00707 0.00008 0.00001 0.00001 0.00003 0.00710 D24 -3.13642 0.00015 0.00001 -0.00013 -0.00011 -3.13653 D25 3.12048 -0.00002 -0.00001 0.00050 0.00050 3.12098 D26 -0.02301 0.00005 -0.00000 0.00036 0.00035 -0.02265 D27 -0.14745 0.00001 -0.00000 0.00021 0.00020 -0.14724 D28 3.01955 0.00010 0.00001 -0.00023 -0.00022 3.01933 D29 -0.02936 0.00019 0.00001 -0.00047 -0.00046 -0.02981 D30 3.12544 0.00012 0.00001 -0.00048 -0.00046 3.12498 D31 3.11414 0.00012 0.00001 -0.00033 -0.00032 3.11382 D32 -0.01425 0.00006 0.00001 -0.00033 -0.00032 -0.01457 D33 0.23462 0.00002 0.00001 -0.00028 -0.00028 0.23434 D34 -1.83613 -0.00001 0.00001 -0.00037 -0.00037 -1.83650 D35 2.30650 0.00001 0.00000 -0.00020 -0.00020 2.30630 D36 -0.23371 -0.00003 -0.00001 0.00027 0.00027 -0.23344 D37 1.83713 -0.00000 -0.00001 0.00031 0.00030 1.83743 D38 -2.30588 -0.00002 -0.00000 0.00021 0.00021 -2.30567 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001434 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-1.229610D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2047 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.5005 -DE/DX = -0.0001 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4058 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3916 -DE/DX = 0.0001 ! ! R6 R(4,5) 1.3747 -DE/DX = -0.0001 ! ! R7 R(4,16) 1.0822 -DE/DX = 0.0 ! ! R8 R(5,6) 1.388 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3717 -DE/DX = 0.0001 ! ! R10 R(6,7) 1.375 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3721 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4022 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0834 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4337 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4338 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0953 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0892 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.2217 -DE/DX = 0.0001 ! ! A2 A(1,2,17) 120.0288 -DE/DX = 0.0 ! ! A3 A(3,2,17) 115.7107 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.4385 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.3739 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.0611 -DE/DX = 0.0 ! ! A7 A(3,4,5) 116.7739 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.7373 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.4789 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0908 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.1785 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.7068 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.8985 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.6773 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.4081 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.8837 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4877 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.6285 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.2611 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.7253 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.0094 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.6051 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5058 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.3698 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.4192 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.3624 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.3936 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6955 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.6078 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -80.9999 -DE/DX = 0.004 ! ! D2 D(1,2,3,8) 103.0442 -DE/DX = 0.003 ! ! D3 D(17,2,3,4) 101.2744 -DE/DX = 0.0005 ! ! D4 D(17,2,3,8) -74.6816 -DE/DX = -0.0005 ! ! D5 D(2,3,4,5) -177.2306 -DE/DX = -0.0006 ! ! D6 D(2,3,4,16) 3.8939 -DE/DX = -0.0006 ! ! D7 D(8,3,4,5) -1.3447 -DE/DX = 0.0005 ! ! D8 D(8,3,4,16) 179.7798 -DE/DX = 0.0004 ! ! D9 D(2,3,8,7) 178.0981 -DE/DX = 0.0006 ! ! D10 D(2,3,8,9) -2.6639 -DE/DX = 0.0006 ! ! D11 D(4,3,8,7) 2.2096 -DE/DX = -0.0005 ! ! D12 D(4,3,8,9) -178.5524 -DE/DX = -0.0004 ! ! D13 D(3,4,5,6) 0.0694 -DE/DX = -0.0002 ! ! D14 D(3,4,5,13) -177.9592 -DE/DX = -0.0002 ! ! D15 D(16,4,5,6) 178.948 -DE/DX = -0.0001 ! ! D16 D(16,4,5,13) 0.9194 -DE/DX = -0.0001 ! ! D17 D(4,5,6,7) 0.3919 -DE/DX = -0.0001 ! ! D18 D(4,5,6,11) -178.2645 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.7459 -DE/DX = -0.0001 ! ! D20 D(13,5,6,11) 0.0895 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -173.465 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 8.309 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.4051 -DE/DX = 0.0001 ! ! D24 D(5,6,7,10) -179.7036 -DE/DX = 0.0001 ! ! D25 D(11,6,7,8) 178.7905 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.3181 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -8.4483 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 173.0074 -DE/DX = 0.0001 ! ! D29 D(6,7,8,3) -1.6819 -DE/DX = 0.0002 ! ! D30 D(6,7,8,9) 179.0747 -DE/DX = 0.0001 ! ! D31 D(10,7,8,3) 178.4269 -DE/DX = 0.0001 ! ! D32 D(10,7,8,9) -0.8165 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 13.4428 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -105.2025 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 132.1528 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -13.3905 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 105.2596 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -132.1169 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01475274 RMS(Int)= 0.01111847 Iteration 2 RMS(Cart)= 0.00045142 RMS(Int)= 0.01110764 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.01110764 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01110764 Iteration 1 RMS(Cart)= 0.00621111 RMS(Int)= 0.00472373 Iteration 2 RMS(Cart)= 0.00263404 RMS(Int)= 0.00526904 Iteration 3 RMS(Cart)= 0.00111934 RMS(Int)= 0.00577863 Iteration 4 RMS(Cart)= 0.00047615 RMS(Int)= 0.00603232 Iteration 5 RMS(Cart)= 0.00020264 RMS(Int)= 0.00614599 Iteration 6 RMS(Cart)= 0.00008626 RMS(Int)= 0.00619533 Iteration 7 RMS(Cart)= 0.00003672 RMS(Int)= 0.00621651 Iteration 8 RMS(Cart)= 0.00001563 RMS(Int)= 0.00622555 Iteration 9 RMS(Cart)= 0.00000665 RMS(Int)= 0.00622941 Iteration 10 RMS(Cart)= 0.00000283 RMS(Int)= 0.00623105 Iteration 11 RMS(Cart)= 0.00000121 RMS(Int)= 0.00623175 Iteration 12 RMS(Cart)= 0.00000051 RMS(Int)= 0.00623205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.529696 1.104809 0.833147 2 6 0 -0.022211 0.078739 1.210279 3 6 0 1.199060 0.012541 2.079203 4 6 0 2.452279 0.344685 1.535997 5 6 0 3.537533 0.234823 2.372657 6 6 0 3.412184 -0.174392 3.693255 7 6 0 2.193362 -0.499208 4.241216 8 6 0 1.075897 -0.410739 3.399003 9 1 0 0.099712 -0.668889 3.791778 10 1 0 2.102177 -0.807633 5.274121 11 8 0 4.641902 -0.155392 4.301340 12 6 0 5.587329 0.092573 3.252551 13 8 0 4.850445 0.525611 2.101304 14 1 0 6.119514 -0.834975 3.015710 15 1 0 6.271626 0.881595 3.561580 16 1 0 2.558042 0.685712 0.514329 17 1 0 -0.400798 -0.896883 0.837815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205234 0.000000 3 C 2.394640 1.500304 0.000000 4 C 3.156574 2.509964 1.405684 0.000000 5 C 4.435010 3.747967 2.367273 1.374716 0.000000 6 C 5.035374 4.245505 2.745547 2.417565 1.388218 7 C 4.647886 3.798600 2.434096 2.845593 2.416011 8 C 3.385031 2.497187 1.391477 2.436367 2.744046 9 H 3.506516 2.690344 2.146119 3.413276 3.827429 10 H 5.505129 4.670492 3.419914 3.927338 3.400803 11 O 6.353101 5.600305 4.101128 3.562533 2.256483 12 C 6.655534 5.969758 4.543133 3.583107 2.235199 13 O 5.557843 4.973570 3.687322 2.470528 1.371834 14 H 7.262117 6.466471 5.079980 4.126714 2.867859 15 H 7.331586 6.766504 5.355710 4.356452 3.050757 16 H 3.132318 2.740523 2.179178 1.082262 2.148507 17 H 2.005843 1.110809 2.219829 3.188887 4.375723 6 7 8 9 10 6 C 0.000000 7 C 1.375243 0.000000 8 C 2.366576 1.402097 0.000000 9 H 3.350628 2.148059 1.083444 0.000000 10 H 2.148546 1.081820 2.174131 2.495288 0.000000 11 O 1.371982 2.473292 3.687249 4.599437 2.796770 12 C 2.235341 3.584226 4.541783 5.566376 4.128366 13 O 2.256747 3.562242 4.099755 5.182085 4.404235 14 H 2.867939 4.126654 5.075920 6.071893 4.608705 15 H 3.051042 4.358986 5.356507 6.367851 4.813585 16 H 3.402191 3.927685 3.423493 4.315090 5.009342 17 H 4.818129 4.297784 2.996105 3.004727 5.094474 11 12 13 14 15 11 O 0.000000 12 C 1.433624 0.000000 13 O 2.312447 1.433837 0.000000 14 H 2.073165 1.095290 2.073130 0.000000 15 H 2.068475 1.089182 2.068547 1.807685 0.000000 16 H 4.403563 4.126288 2.792711 4.610150 4.807787 17 H 6.162356 6.532047 5.585289 6.874703 7.423148 16 17 16 H 0.000000 17 H 3.371051 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0344035 0.7188562 0.5959270 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.1635584243 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.026699 -0.003087 -0.025603 Rot= 0.999997 0.001251 0.001924 0.001025 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.252305342 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000222574 -0.000086070 0.000795578 2 6 0.006200391 0.001153020 -0.007566992 3 6 -0.002832308 -0.001505458 0.001636985 4 6 -0.000187423 0.002610601 0.000266990 5 6 -0.000359210 -0.000161464 -0.000089268 6 6 0.000017233 0.000152425 0.000136761 7 6 -0.000172131 0.000103468 0.000327548 8 6 0.001379639 -0.001597320 -0.000010359 9 1 0.000022036 -0.000196387 -0.000057270 10 1 0.000077802 0.000042856 0.000035609 11 8 -0.000181467 -0.000167587 -0.000038789 12 6 -0.000041025 0.000170088 -0.000121934 13 8 0.000087730 -0.000107564 0.000036152 14 1 -0.000043406 -0.000019619 0.000030971 15 1 0.000015922 -0.000010280 -0.000026287 16 1 -0.000199098 -0.000032333 0.000051017 17 1 -0.003562113 -0.000348374 0.004593287 ------------------------------------------------------------------- Cartesian Forces: Max 0.007566992 RMS 0.001752069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005673726 RMS 0.000905207 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 33 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.01059 0.01702 0.01923 0.02100 Eigenvalues --- 0.02144 0.02227 0.02443 0.02724 0.02951 Eigenvalues --- 0.04524 0.08996 0.09730 0.09822 0.11475 Eigenvalues --- 0.12303 0.13550 0.15215 0.15584 0.17371 Eigenvalues --- 0.19053 0.21064 0.22238 0.22547 0.23294 Eigenvalues --- 0.26530 0.30511 0.31419 0.31897 0.33681 Eigenvalues --- 0.34702 0.35500 0.35637 0.35708 0.35831 Eigenvalues --- 0.37001 0.40460 0.41590 0.43141 0.45950 Eigenvalues --- 0.48283 0.49612 0.51859 0.924231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.95672447D-03 EMin= 1.41009681D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03615819 RMS(Int)= 0.00335191 Iteration 2 RMS(Cart)= 0.00320740 RMS(Int)= 0.00066412 Iteration 3 RMS(Cart)= 0.00003311 RMS(Int)= 0.00066346 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00066346 Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000590 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27756 -0.00023 0.00000 0.00079 0.00079 2.27836 R2 2.83516 -0.00067 0.00000 -0.00739 -0.00739 2.82777 R3 2.09912 -0.00002 0.00000 -0.00033 -0.00033 2.09879 R4 2.65636 -0.00017 0.00000 0.00124 0.00130 2.65766 R5 2.62951 0.00059 0.00000 0.00302 0.00307 2.63258 R6 2.59784 -0.00021 0.00000 -0.00122 -0.00121 2.59663 R7 2.04518 -0.00008 0.00000 -0.00021 -0.00021 2.04497 R8 2.62335 0.00014 0.00000 -0.00001 -0.00006 2.62329 R9 2.59239 0.00001 0.00000 0.00168 0.00168 2.59407 R10 2.59883 -0.00014 0.00000 0.00117 0.00110 2.59994 R11 2.59267 -0.00018 0.00000 -0.00204 -0.00204 2.59063 R12 2.64958 -0.00009 0.00000 -0.00175 -0.00176 2.64782 R13 2.04434 0.00002 0.00000 -0.00007 -0.00007 2.04427 R14 2.04741 0.00001 0.00000 0.00066 0.00066 2.04807 R15 2.70916 0.00004 0.00000 0.00097 0.00096 2.71012 R16 2.70956 -0.00013 0.00000 -0.00186 -0.00186 2.70770 R17 2.06980 -0.00001 0.00000 0.00008 0.00008 2.06988 R18 2.05826 -0.00000 0.00000 0.00018 0.00018 2.05844 A1 2.16705 -0.00029 0.00000 0.00781 0.00434 2.17140 A2 2.09359 0.00014 0.00000 0.00631 0.00284 2.09643 A3 2.01848 0.00068 0.00000 -0.00111 -0.00458 2.01390 A4 2.08460 -0.00154 0.00000 0.00298 0.00225 2.08684 A5 2.08369 0.00177 0.00000 -0.00246 -0.00317 2.08052 A6 2.11451 -0.00022 0.00000 -0.00227 -0.00279 2.11172 A7 2.03727 -0.00005 0.00000 0.00044 0.00054 2.03781 A8 2.12513 -0.00017 0.00000 -0.00396 -0.00401 2.12112 A9 2.12065 0.00022 0.00000 0.00347 0.00342 2.12407 A10 2.13085 0.00020 0.00000 0.00058 0.00057 2.13142 A11 2.23726 -0.00015 0.00000 0.00028 0.00029 2.23755 A12 1.91460 -0.00005 0.00000 -0.00077 -0.00077 1.91383 A13 2.12785 0.00007 0.00000 0.00036 0.00026 2.12811 A14 1.91411 0.00002 0.00000 0.00086 0.00087 1.91499 A15 2.24086 -0.00008 0.00000 -0.00094 -0.00091 2.23995 A16 2.03992 -0.00026 0.00000 -0.00126 -0.00133 2.03858 A17 2.12054 0.00004 0.00000 0.00096 0.00098 2.12152 A18 2.12273 0.00022 0.00000 0.00031 0.00032 2.12305 A19 2.11576 0.00026 0.00000 0.00164 0.00169 2.11745 A20 2.08987 -0.00013 0.00000 -0.00167 -0.00170 2.08817 A21 2.07750 -0.00013 0.00000 -0.00002 -0.00005 2.07745 A22 1.84340 -0.00000 0.00000 0.00002 0.00001 1.84341 A23 1.87623 0.00004 0.00000 0.00050 0.00050 1.87673 A24 1.90937 -0.00007 0.00000 -0.00145 -0.00145 1.90792 A25 1.90928 0.00003 0.00000 0.00028 0.00028 1.90956 A26 1.90906 -0.00001 0.00000 0.00107 0.00107 1.91013 A27 1.90912 -0.00001 0.00000 0.00036 0.00037 1.90949 A28 1.94933 0.00001 0.00000 -0.00071 -0.00071 1.94862 A29 1.84317 0.00000 0.00000 0.00033 0.00032 1.84349 D1 -1.25664 -0.00055 0.00000 0.00000 0.00000 -1.25663 D2 1.91449 -0.00090 0.00000 0.06656 0.06662 1.98111 D3 1.78784 0.00567 0.00000 0.15530 0.15519 1.94303 D4 -1.32422 0.00532 0.00000 0.22187 0.22181 -1.10241 D5 -3.11591 -0.00023 0.00000 0.03976 0.03986 -3.07605 D6 0.04243 -0.00028 0.00000 0.04296 0.04303 0.08546 D7 -0.00439 0.00016 0.00000 -0.02801 -0.02798 -0.03237 D8 -3.12923 0.00011 0.00000 -0.02482 -0.02481 3.12914 D9 3.13096 0.00030 0.00000 -0.02862 -0.02850 3.10246 D10 -0.02120 0.00030 0.00000 -0.03384 -0.03375 -0.05494 D11 0.01942 -0.00004 0.00000 0.03902 0.03900 0.05843 D12 -3.13273 -0.00003 0.00000 0.03381 0.03376 -3.09897 D13 -0.00734 -0.00016 0.00000 0.00441 0.00445 -0.00289 D14 -3.11222 -0.00011 0.00000 0.00076 0.00078 -3.11145 D15 3.11756 -0.00012 0.00000 0.00115 0.00120 3.11876 D16 0.01267 -0.00007 0.00000 -0.00250 -0.00247 0.01020 D17 0.00436 0.00005 0.00000 0.00924 0.00923 0.01359 D18 -3.11045 0.00003 0.00000 -0.00086 -0.00088 -3.11133 D19 3.11531 0.00001 0.00000 0.01229 0.01231 3.12762 D20 0.00050 -0.00002 0.00000 0.00220 0.00220 0.00270 D21 -3.02844 -0.00004 0.00000 -0.00040 -0.00038 -3.02882 D22 0.14619 -0.00000 0.00000 -0.00370 -0.00370 0.14248 D23 0.01021 0.00007 0.00000 0.00063 0.00061 0.01081 D24 -3.13053 0.00001 0.00000 -0.00929 -0.00929 -3.13982 D25 3.11962 0.00010 0.00000 0.01280 0.01278 3.13240 D26 -0.02112 0.00004 0.00000 0.00288 0.00288 -0.01824 D27 -0.14699 0.00004 0.00000 0.00047 0.00046 -0.14653 D28 3.02361 0.00001 0.00000 -0.01050 -0.01051 3.01310 D29 -0.02180 -0.00008 0.00000 -0.02433 -0.02433 -0.04612 D30 3.13029 -0.00008 0.00000 -0.01913 -0.01910 3.11118 D31 3.11894 -0.00001 0.00000 -0.01440 -0.01442 3.10452 D32 -0.01216 -0.00002 0.00000 -0.00920 -0.00919 -0.02135 D33 0.23489 -0.00003 0.00000 -0.00263 -0.00264 0.23225 D34 -1.83647 -0.00001 0.00000 -0.00340 -0.00340 -1.83987 D35 2.30627 0.00001 0.00000 -0.00176 -0.00176 2.30451 D36 -0.23457 0.00002 0.00000 0.00395 0.00396 -0.23061 D37 1.83699 -0.00004 0.00000 0.00310 0.00310 1.84009 D38 -2.30605 -0.00004 0.00000 0.00313 0.00314 -2.30292 Item Value Threshold Converged? Maximum Force 0.005746 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.260646 0.001800 NO RMS Displacement 0.037822 0.001200 NO Predicted change in Energy=-1.068381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.521478 1.082223 0.773713 2 6 0 -0.006688 0.075333 1.191764 3 6 0 1.202757 0.046731 2.072451 4 6 0 2.461055 0.370333 1.534074 5 6 0 3.542636 0.248718 2.372812 6 6 0 3.411797 -0.168819 3.690235 7 6 0 2.190884 -0.501227 4.230397 8 6 0 1.079268 -0.411796 3.382121 9 1 0 0.103852 -0.692561 3.762044 10 1 0 2.095747 -0.824358 5.258400 11 8 0 4.638776 -0.162083 4.301664 12 6 0 5.589291 0.087841 3.257250 13 8 0 4.859457 0.530415 2.106362 14 1 0 6.117998 -0.841276 3.018589 15 1 0 6.276668 0.871521 3.573297 16 1 0 2.568291 0.716383 0.514370 17 1 0 -0.461953 -0.914400 0.975743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205654 0.000000 3 C 2.394149 1.496392 0.000000 4 C 3.159183 2.508776 1.406372 0.000000 5 C 4.446219 3.744681 2.367709 1.374078 0.000000 6 C 5.053895 4.241227 2.746551 2.417359 1.388185 7 C 4.670426 3.794079 2.435853 2.846536 2.416665 8 C 3.405623 2.492841 1.393101 2.436460 2.742839 9 H 3.531433 2.684813 2.146828 3.413210 3.826383 10 H 5.531486 4.665534 3.421476 3.928275 3.401705 11 O 6.373614 5.595372 4.101124 3.561670 2.256269 12 C 6.670701 5.965013 4.543910 3.582597 2.235377 13 O 5.570897 4.972218 3.688706 2.470925 1.372722 14 H 7.267871 6.456721 5.083633 4.128561 2.870123 15 H 7.355056 6.766549 5.355127 4.355287 3.050243 16 H 3.122142 2.738673 2.177323 1.082149 2.149852 17 H 2.007701 1.110631 2.213098 3.241334 4.397883 6 7 8 9 10 6 C 0.000000 7 C 1.375827 0.000000 8 C 2.365305 1.401164 0.000000 9 H 3.349920 2.147479 1.083793 0.000000 10 H 2.149619 1.081784 2.173445 2.494814 0.000000 11 O 1.370901 2.472301 3.684836 4.597623 2.796596 12 C 2.234912 3.583739 4.539333 5.563622 4.128142 13 O 2.256834 3.563297 4.099408 5.181962 4.405547 14 H 2.868245 4.123874 5.070050 6.061749 4.603861 15 H 3.050158 4.360028 5.356904 6.370686 4.816189 16 H 3.403116 3.928596 3.422568 4.313464 5.010290 17 H 4.788559 4.219126 2.901487 2.851810 4.989097 11 12 13 14 15 11 O 0.000000 12 C 1.434134 0.000000 13 O 2.312489 1.432855 0.000000 14 H 2.072603 1.095331 2.073071 0.000000 15 H 2.069189 1.089278 2.068028 1.807360 0.000000 16 H 4.404793 4.128547 2.796151 4.614957 4.809695 17 H 6.135566 6.544258 5.628782 6.890161 7.439477 16 17 16 H 0.000000 17 H 3.471987 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0421614 0.7178490 0.5942140 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.1083709969 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.08D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.032534 -0.004759 -0.040868 Rot= 0.999996 0.000518 0.002572 -0.000372 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.253350173 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003624148 -0.000348797 -0.004825474 2 6 -0.005320202 0.002404196 0.007266773 3 6 0.002753750 -0.006881488 -0.003366314 4 6 -0.000911342 0.004635680 0.001203296 5 6 0.000472107 0.000204212 -0.000154356 6 6 -0.000186662 -0.000084927 0.000152960 7 6 0.000002740 -0.000045336 -0.000122998 8 6 -0.000130015 0.000053215 -0.000472601 9 1 0.000065827 0.000043293 -0.000023651 10 1 0.000125272 -0.000027953 -0.000000215 11 8 -0.000009380 0.000034503 0.000031865 12 6 0.000377478 0.000006161 0.000063179 13 8 -0.000463165 -0.000066696 0.000025130 14 1 -0.000058540 0.000020961 -0.000021932 15 1 -0.000048957 -0.000012643 0.000026058 16 1 0.000055640 -0.000005474 0.000037231 17 1 -0.000348701 0.000071092 0.000181050 ------------------------------------------------------------------- Cartesian Forces: Max 0.007266773 RMS 0.002051529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006524088 RMS 0.000938931 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 33 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-03 DEPred=-1.07D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.6449D+00 8.9663D-01 Trust test= 9.78D-01 RLast= 2.99D-01 DXMaxT set to 9.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.01125 0.01702 0.01924 0.02099 Eigenvalues --- 0.02144 0.02227 0.02441 0.02723 0.02970 Eigenvalues --- 0.04440 0.08996 0.09726 0.09820 0.11469 Eigenvalues --- 0.12308 0.13548 0.15217 0.15577 0.17301 Eigenvalues --- 0.19061 0.21069 0.22237 0.22543 0.23273 Eigenvalues --- 0.26541 0.30517 0.31417 0.31898 0.33683 Eigenvalues --- 0.34702 0.35499 0.35637 0.35708 0.35831 Eigenvalues --- 0.37000 0.40460 0.41596 0.43139 0.45972 Eigenvalues --- 0.48281 0.49610 0.51859 0.924211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.49656728D-06 EMin= 1.40886805D-03 Quartic linear search produced a step of 0.06394. Iteration 1 RMS(Cart)= 0.00409348 RMS(Int)= 0.00004984 Iteration 2 RMS(Cart)= 0.00002017 RMS(Int)= 0.00004535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004535 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27836 -0.00017 0.00005 -0.00016 -0.00011 2.27825 R2 2.82777 0.00015 -0.00047 0.00075 0.00028 2.82805 R3 2.09879 0.00004 -0.00002 0.00004 0.00002 2.09880 R4 2.65766 -0.00005 0.00008 -0.00006 0.00002 2.65768 R5 2.63258 -0.00047 0.00020 -0.00114 -0.00094 2.63164 R6 2.59663 0.00007 -0.00008 0.00009 0.00002 2.59665 R7 2.04497 -0.00003 -0.00001 -0.00005 -0.00006 2.04490 R8 2.62329 0.00005 -0.00000 0.00015 0.00014 2.62343 R9 2.59407 -0.00031 0.00011 -0.00112 -0.00101 2.59306 R10 2.59994 -0.00007 0.00007 -0.00039 -0.00033 2.59961 R11 2.59063 0.00008 -0.00013 0.00034 0.00021 2.59084 R12 2.64782 0.00010 -0.00011 0.00034 0.00023 2.64805 R13 2.04427 -0.00000 -0.00000 0.00002 0.00002 2.04429 R14 2.04807 -0.00008 0.00004 -0.00024 -0.00019 2.04788 R15 2.71012 0.00008 0.00006 -0.00004 0.00003 2.71015 R16 2.70770 0.00016 -0.00012 0.00065 0.00053 2.70824 R17 2.06988 -0.00004 0.00000 -0.00021 -0.00020 2.06967 R18 2.05844 -0.00003 0.00001 0.00004 0.00005 2.05849 A1 2.17140 -0.00004 0.00028 -0.00057 -0.00053 2.17087 A2 2.09643 -0.00003 0.00018 -0.00087 -0.00092 2.09551 A3 2.01390 0.00033 -0.00029 0.00144 0.00091 2.01482 A4 2.08684 0.00007 0.00014 0.00108 0.00116 2.08800 A5 2.08052 -0.00010 -0.00020 -0.00146 -0.00172 2.07881 A6 2.11172 0.00017 -0.00018 0.00009 -0.00013 2.11159 A7 2.03781 0.00001 0.00003 0.00042 0.00046 2.03827 A8 2.12112 0.00006 -0.00026 0.00020 -0.00006 2.12107 A9 2.12407 -0.00007 0.00022 -0.00066 -0.00045 2.12363 A10 2.13142 -0.00013 0.00004 -0.00063 -0.00059 2.13083 A11 2.23755 0.00008 0.00002 0.00029 0.00031 2.23785 A12 1.91383 0.00005 -0.00005 0.00038 0.00033 1.91416 A13 2.12811 -0.00001 0.00002 0.00004 0.00005 2.12815 A14 1.91499 -0.00004 0.00006 -0.00026 -0.00020 1.91479 A15 2.23995 0.00005 -0.00006 0.00023 0.00017 2.24012 A16 2.03858 0.00006 -0.00009 0.00033 0.00024 2.03883 A17 2.12152 -0.00015 0.00006 -0.00102 -0.00096 2.12056 A18 2.12305 0.00009 0.00002 0.00069 0.00072 2.12376 A19 2.11745 -0.00007 0.00011 -0.00024 -0.00013 2.11732 A20 2.08817 0.00003 -0.00011 0.00027 0.00016 2.08834 A21 2.07745 0.00004 -0.00000 -0.00003 -0.00003 2.07742 A22 1.84341 0.00002 0.00000 0.00075 0.00074 1.84415 A23 1.87673 -0.00013 0.00003 -0.00019 -0.00016 1.87656 A24 1.90792 0.00005 -0.00009 0.00030 0.00021 1.90813 A25 1.90956 -0.00002 0.00002 -0.00027 -0.00025 1.90931 A26 1.91013 -0.00000 0.00007 -0.00031 -0.00024 1.90988 A27 1.90949 0.00006 0.00002 0.00019 0.00021 1.90970 A28 1.94862 0.00004 -0.00005 0.00026 0.00022 1.94883 A29 1.84349 0.00011 0.00002 0.00083 0.00084 1.84433 D1 -1.25663 0.00652 0.00000 0.00000 0.00000 -1.25663 D2 1.98111 0.00484 0.00426 0.00345 0.00772 1.98882 D3 1.94303 0.00118 0.00992 0.00002 0.00994 1.95296 D4 -1.10241 -0.00051 0.01418 0.00347 0.01765 -1.08476 D5 -3.07605 -0.00097 0.00255 -0.00004 0.00252 -3.07353 D6 0.08546 -0.00103 0.00275 0.00210 0.00486 0.09032 D7 -0.03237 0.00073 -0.00179 -0.00364 -0.00543 -0.03780 D8 3.12914 0.00068 -0.00159 -0.00150 -0.00309 3.12605 D9 3.10246 0.00088 -0.00182 -0.00276 -0.00457 3.09789 D10 -0.05494 0.00102 -0.00216 -0.00238 -0.00453 -0.05948 D11 0.05843 -0.00082 0.00249 0.00069 0.00318 0.06161 D12 -3.09897 -0.00069 0.00216 0.00106 0.00322 -3.09576 D13 -0.00289 -0.00027 0.00028 0.00369 0.00398 0.00109 D14 -3.11145 -0.00018 0.00005 0.00190 0.00195 -3.10949 D15 3.11876 -0.00022 0.00008 0.00156 0.00164 3.12039 D16 0.01020 -0.00013 -0.00016 -0.00023 -0.00038 0.00981 D17 0.01359 -0.00013 0.00059 -0.00076 -0.00017 0.01342 D18 -3.11133 0.00003 -0.00006 -0.00121 -0.00127 -3.11260 D19 3.12762 -0.00021 0.00079 0.00073 0.00152 3.12914 D20 0.00270 -0.00005 0.00014 0.00028 0.00042 0.00312 D21 -3.02882 -0.00003 -0.00002 -0.00197 -0.00199 -3.03081 D22 0.14248 0.00006 -0.00024 -0.00355 -0.00379 0.13869 D23 0.01081 0.00007 0.00004 -0.00227 -0.00224 0.00858 D24 -3.13982 0.00023 -0.00059 -0.00150 -0.00209 3.14127 D25 3.13240 -0.00012 0.00082 -0.00174 -0.00093 3.13147 D26 -0.01824 0.00004 0.00018 -0.00097 -0.00078 -0.01902 D27 -0.14653 0.00002 0.00003 0.00308 0.00311 -0.14341 D28 3.01310 0.00019 -0.00067 0.00260 0.00193 3.01503 D29 -0.04612 0.00040 -0.00156 0.00227 0.00071 -0.04541 D30 3.11118 0.00027 -0.00122 0.00190 0.00068 3.11186 D31 3.10452 0.00024 -0.00092 0.00150 0.00058 3.10510 D32 -0.02135 0.00011 -0.00059 0.00113 0.00054 -0.02081 D33 0.23225 -0.00001 -0.00017 -0.00534 -0.00551 0.22674 D34 -1.83987 0.00004 -0.00022 -0.00503 -0.00524 -1.84511 D35 2.30451 -0.00003 -0.00011 -0.00537 -0.00549 2.29903 D36 -0.23061 -0.00003 0.00025 0.00548 0.00573 -0.22488 D37 1.84009 -0.00005 0.00020 0.00556 0.00575 1.84585 D38 -2.30292 0.00003 0.00020 0.00580 0.00600 -2.29691 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.023179 0.001800 NO RMS Displacement 0.004093 0.001200 NO Predicted change in Energy=-6.688561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.520299 1.081416 0.768993 2 6 0 -0.006856 0.075795 1.191562 3 6 0 1.202914 0.050348 2.072154 4 6 0 2.462088 0.369802 1.533317 5 6 0 3.543552 0.248084 2.372204 6 6 0 3.411776 -0.170325 3.689337 7 6 0 2.190664 -0.503057 4.228411 8 6 0 1.078931 -0.410537 3.380419 9 1 0 0.103342 -0.690889 3.759912 10 1 0 2.096127 -0.828577 5.255725 11 8 0 4.638748 -0.165229 4.301048 12 6 0 5.590141 0.088699 3.258382 13 8 0 4.860221 0.528102 2.105984 14 1 0 6.123163 -0.838015 3.020469 15 1 0 6.273451 0.875374 3.575896 16 1 0 2.570080 0.715069 0.513462 17 1 0 -0.469686 -0.913081 0.988009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205597 0.000000 3 C 2.393907 1.496540 0.000000 4 C 3.159939 2.509765 1.406384 0.000000 5 C 4.447428 3.745530 2.368062 1.374086 0.000000 6 C 5.055342 4.241049 2.746461 2.417037 1.388262 7 C 4.671986 3.792969 2.435437 2.845890 2.416614 8 C 3.406318 2.491294 1.392603 2.435947 2.743107 9 H 3.532080 2.682605 2.146396 3.412693 3.826545 10 H 5.533943 4.664531 3.421325 3.927641 3.401313 11 O 6.375367 5.595412 4.101146 3.561523 2.256263 12 C 6.672333 5.966430 4.544928 3.583237 2.235899 13 O 5.571687 4.972845 3.688535 2.470638 1.372188 14 H 7.272478 6.461972 5.088943 4.132059 2.873021 15 H 7.353652 6.765104 5.352780 4.353645 3.048723 16 H 3.122490 2.740272 2.177273 1.082116 2.149569 17 H 2.007124 1.110640 2.213856 3.246297 4.401180 6 7 8 9 10 6 C 0.000000 7 C 1.375654 0.000000 8 C 2.365438 1.401286 0.000000 9 H 3.349881 2.147484 1.083691 0.000000 10 H 2.148906 1.081792 2.173987 2.495518 0.000000 11 O 1.371013 2.472351 3.685110 4.597723 2.795775 12 C 2.235641 3.584351 4.540391 5.564553 4.127821 13 O 2.256724 3.562937 4.099193 5.181633 4.404732 14 H 2.871378 4.127453 5.075094 6.066849 4.605809 15 H 3.048858 4.358324 5.354887 6.368460 4.814073 16 H 3.402728 3.927930 3.421981 4.312882 5.009644 17 H 4.786921 4.212575 2.893854 2.839221 4.980356 11 12 13 14 15 11 O 0.000000 12 C 1.434148 0.000000 13 O 2.312589 1.433137 0.000000 14 H 2.072682 1.095223 2.073061 0.000000 15 H 2.069046 1.089305 2.068443 1.807426 0.000000 16 H 4.404557 4.128886 2.795681 4.617526 4.808238 17 H 6.134461 6.548257 5.633364 6.899434 7.440808 16 17 16 H 0.000000 17 H 3.480840 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0437875 0.7176492 0.5940095 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.1028541737 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.08D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.002071 0.000400 -0.003146 Rot= 1.000000 0.000026 0.000155 0.000152 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.253356689 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003723590 -0.000216790 -0.005271045 2 6 -0.005786957 0.002770483 0.008186932 3 6 0.002848458 -0.007645149 -0.004120933 4 6 -0.000847854 0.005068268 0.001178479 5 6 0.000150049 0.000038958 -0.000026473 6 6 0.000039031 -0.000024963 0.000008112 7 6 -0.000052299 0.000017478 0.000040367 8 6 0.000026317 0.000024559 -0.000015370 9 1 0.000001762 -0.000002184 0.000000607 10 1 0.000028001 -0.000006609 0.000002400 11 8 -0.000095005 -0.000019046 0.000066256 12 6 0.000147025 -0.000014086 0.000008735 13 8 -0.000128244 0.000004972 -0.000033149 14 1 -0.000030979 0.000013355 -0.000011409 15 1 -0.000024374 0.000001516 -0.000010106 16 1 0.000025727 0.000000357 0.000000258 17 1 -0.000024249 -0.000011119 -0.000003661 ------------------------------------------------------------------- Cartesian Forces: Max 0.008186932 RMS 0.002263591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006990606 RMS 0.001000388 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 33 out of 41 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 1 2 3 DE= -6.52D-06 DEPred=-6.69D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 1.6449D+00 8.8712D-02 Trust test= 9.74D-01 RLast= 2.96D-02 DXMaxT set to 9.78D-01 ITU= 1 1 0 Eigenvalues --- 0.00140 0.01238 0.01698 0.01927 0.02094 Eigenvalues --- 0.02145 0.02218 0.02436 0.02700 0.02968 Eigenvalues --- 0.04296 0.08980 0.09714 0.09822 0.11468 Eigenvalues --- 0.12303 0.13473 0.15180 0.15664 0.17170 Eigenvalues --- 0.19137 0.21066 0.22245 0.22608 0.23489 Eigenvalues --- 0.26539 0.30505 0.31392 0.31887 0.33544 Eigenvalues --- 0.34696 0.35503 0.35563 0.35707 0.35829 Eigenvalues --- 0.36973 0.40331 0.41359 0.43031 0.46027 Eigenvalues --- 0.48319 0.49559 0.51922 0.926511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.43642348D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97793 0.02207 Iteration 1 RMS(Cart)= 0.00045401 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27825 0.00008 0.00000 0.00007 0.00007 2.27832 R2 2.82805 0.00002 -0.00001 -0.00001 -0.00001 2.82804 R3 2.09880 0.00002 -0.00000 0.00007 0.00007 2.09887 R4 2.65768 -0.00004 -0.00000 -0.00001 -0.00001 2.65767 R5 2.63164 -0.00003 0.00002 -0.00001 0.00001 2.63165 R6 2.59665 0.00005 -0.00000 0.00011 0.00011 2.59675 R7 2.04490 0.00000 0.00000 0.00000 0.00001 2.04491 R8 2.62343 0.00007 -0.00000 0.00003 0.00002 2.62346 R9 2.59306 -0.00009 0.00002 -0.00024 -0.00021 2.59285 R10 2.59961 0.00005 0.00001 0.00006 0.00007 2.59968 R11 2.59084 -0.00003 -0.00000 -0.00004 -0.00005 2.59079 R12 2.64805 0.00000 -0.00001 -0.00002 -0.00003 2.64802 R13 2.04429 0.00000 -0.00000 0.00000 0.00000 2.04429 R14 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R15 2.71015 0.00008 -0.00000 0.00024 0.00024 2.71038 R16 2.70824 0.00007 -0.00001 0.00024 0.00023 2.70846 R17 2.06967 -0.00002 0.00000 -0.00010 -0.00009 2.06958 R18 2.05849 -0.00002 -0.00000 -0.00005 -0.00005 2.05844 A1 2.17087 0.00019 0.00001 0.00023 0.00024 2.17111 A2 2.09551 0.00007 0.00002 -0.00020 -0.00018 2.09533 A3 2.01482 0.00010 -0.00002 -0.00006 -0.00008 2.01474 A4 2.08800 -0.00003 -0.00003 -0.00014 -0.00017 2.08784 A5 2.07881 0.00003 0.00004 0.00022 0.00026 2.07907 A6 2.11159 0.00017 0.00000 -0.00000 -0.00000 2.11159 A7 2.03827 -0.00007 -0.00001 0.00004 0.00003 2.03830 A8 2.12107 0.00007 0.00000 0.00014 0.00014 2.12121 A9 2.12363 0.00001 0.00001 -0.00018 -0.00017 2.12345 A10 2.13083 -0.00003 0.00001 -0.00009 -0.00008 2.13075 A11 2.23785 0.00000 -0.00001 -0.00000 -0.00001 2.23785 A12 1.91416 0.00002 -0.00001 0.00009 0.00008 1.91424 A13 2.12815 0.00004 -0.00000 0.00006 0.00006 2.12821 A14 1.91479 0.00000 0.00000 0.00006 0.00006 1.91485 A15 2.24012 -0.00004 -0.00000 -0.00012 -0.00012 2.24000 A16 2.03883 -0.00001 -0.00001 -0.00003 -0.00004 2.03879 A17 2.12056 -0.00002 0.00002 -0.00024 -0.00022 2.12034 A18 2.12376 0.00003 -0.00002 0.00027 0.00026 2.12402 A19 2.11732 -0.00006 0.00000 0.00004 0.00004 2.11736 A20 2.08834 0.00004 -0.00000 -0.00004 -0.00004 2.08830 A21 2.07742 0.00003 0.00000 0.00000 0.00000 2.07742 A22 1.84415 -0.00001 -0.00002 -0.00001 -0.00003 1.84413 A23 1.87656 -0.00002 0.00000 -0.00006 -0.00005 1.87651 A24 1.90813 0.00003 -0.00000 0.00002 0.00002 1.90814 A25 1.90931 -0.00001 0.00001 0.00002 0.00003 1.90934 A26 1.90988 -0.00000 0.00001 -0.00017 -0.00017 1.90972 A27 1.90970 -0.00001 -0.00000 -0.00008 -0.00009 1.90961 A28 1.94883 0.00002 -0.00000 0.00026 0.00025 1.94909 A29 1.84433 0.00000 -0.00002 0.00004 0.00003 1.84436 D1 -1.25663 0.00699 -0.00000 0.00000 -0.00000 -1.25663 D2 1.98882 0.00514 -0.00017 -0.00082 -0.00099 1.98783 D3 1.95296 0.00093 -0.00022 0.00050 0.00028 1.95325 D4 -1.08476 -0.00091 -0.00039 -0.00032 -0.00071 -1.08548 D5 -3.07353 -0.00102 -0.00006 -0.00093 -0.00099 -3.07452 D6 0.09032 -0.00113 -0.00011 -0.00072 -0.00082 0.08949 D7 -0.03780 0.00086 0.00012 -0.00008 0.00004 -0.03776 D8 3.12605 0.00074 0.00007 0.00014 0.00020 3.12625 D9 3.09789 0.00098 0.00010 0.00077 0.00087 3.09876 D10 -0.05948 0.00110 0.00010 0.00074 0.00084 -0.05863 D11 0.06161 -0.00088 -0.00007 -0.00006 -0.00013 0.06148 D12 -3.09576 -0.00075 -0.00007 -0.00009 -0.00016 -3.09591 D13 0.00109 -0.00037 -0.00009 0.00024 0.00016 0.00124 D14 -3.10949 -0.00026 -0.00004 0.00024 0.00020 -3.10929 D15 3.12039 -0.00025 -0.00004 0.00003 -0.00000 3.12039 D16 0.00981 -0.00014 0.00001 0.00003 0.00004 0.00985 D17 0.01342 -0.00013 0.00000 -0.00028 -0.00027 0.01315 D18 -3.11260 0.00004 0.00003 -0.00007 -0.00004 -3.11264 D19 3.12914 -0.00022 -0.00003 -0.00028 -0.00031 3.12883 D20 0.00312 -0.00005 -0.00001 -0.00007 -0.00008 0.00304 D21 -3.03081 -0.00004 0.00004 -0.00022 -0.00018 -3.03098 D22 0.13869 0.00006 0.00008 -0.00022 -0.00014 0.13855 D23 0.00858 0.00014 0.00005 0.00013 0.00018 0.00875 D24 3.14127 0.00027 0.00005 -0.00009 -0.00004 3.14123 D25 3.13147 -0.00006 0.00002 -0.00012 -0.00010 3.13137 D26 -0.01902 0.00006 0.00002 -0.00034 -0.00032 -0.01934 D27 -0.14341 0.00001 -0.00007 0.00033 0.00026 -0.14315 D28 3.01503 0.00020 -0.00004 0.00055 0.00051 3.01554 D29 -0.04541 0.00036 -0.00002 0.00003 0.00002 -0.04539 D30 3.11186 0.00024 -0.00001 0.00006 0.00005 3.11191 D31 3.10510 0.00023 -0.00001 0.00025 0.00024 3.10534 D32 -0.02081 0.00011 -0.00001 0.00028 0.00027 -0.02055 D33 0.22674 0.00002 0.00012 -0.00048 -0.00036 0.22638 D34 -1.84511 0.00002 0.00012 -0.00025 -0.00014 -1.84525 D35 2.29903 -0.00002 0.00012 -0.00060 -0.00048 2.29855 D36 -0.22488 -0.00005 -0.00013 0.00043 0.00031 -0.22457 D37 1.84585 -0.00003 -0.00013 0.00033 0.00020 1.84605 D38 -2.29691 -0.00001 -0.00013 0.00048 0.00035 -2.29656 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001466 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-1.168643D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2056 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4965 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1106 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4064 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3926 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3741 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0821 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3883 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3722 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.3757 -DE/DX = 0.0001 ! ! R11 R(6,11) 1.371 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4013 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4341 -DE/DX = 0.0001 ! ! R16 R(12,13) 1.4331 -DE/DX = 0.0001 ! ! R17 R(12,14) 1.0952 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0893 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.3816 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.0638 -DE/DX = 0.0001 ! ! A3 A(3,2,17) 115.4405 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.6338 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.1069 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9853 -DE/DX = 0.0002 ! ! A7 A(3,4,5) 116.7843 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.5282 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 121.6748 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0877 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.2196 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6733 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.9343 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.7091 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.3496 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.8162 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4992 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.6826 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3136 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.6529 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.0275 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.6622 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5191 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.3277 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3955 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.4283 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4176 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.66 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.6723 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -71.9998 -DE/DX = 0.007 ! ! D2 D(1,2,3,8) 113.9512 -DE/DX = 0.0051 ! ! D3 D(17,2,3,4) 111.8966 -DE/DX = 0.0009 ! ! D4 D(17,2,3,8) -62.1524 -DE/DX = -0.0009 ! ! D5 D(2,3,4,5) -176.1002 -DE/DX = -0.001 ! ! D6 D(2,3,4,16) 5.1747 -DE/DX = -0.0011 ! ! D7 D(8,3,4,5) -2.1656 -DE/DX = 0.0009 ! ! D8 D(8,3,4,16) 179.1094 -DE/DX = 0.0007 ! ! D9 D(2,3,8,7) 177.4961 -DE/DX = 0.001 ! ! D10 D(2,3,8,9) -3.4077 -DE/DX = 0.0011 ! ! D11 D(4,3,8,7) 3.53 -DE/DX = -0.0009 ! ! D12 D(4,3,8,9) -177.3738 -DE/DX = -0.0008 ! ! D13 D(3,4,5,6) 0.0624 -DE/DX = -0.0004 ! ! D14 D(3,4,5,13) -178.1607 -DE/DX = -0.0003 ! ! D15 D(16,4,5,6) 178.7854 -DE/DX = -0.0002 ! ! D16 D(16,4,5,13) 0.5623 -DE/DX = -0.0001 ! ! D17 D(4,5,6,7) 0.7689 -DE/DX = -0.0001 ! ! D18 D(4,5,6,11) -178.3388 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 179.2864 -DE/DX = -0.0002 ! ! D20 D(13,5,6,11) 0.1787 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -173.6524 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.9463 -DE/DX = 0.0001 ! ! D23 D(5,6,7,8) 0.4913 -DE/DX = 0.0001 ! ! D24 D(5,6,7,10) 179.9814 -DE/DX = 0.0003 ! ! D25 D(11,6,7,8) 179.4202 -DE/DX = -0.0001 ! ! D26 D(11,6,7,10) -1.0898 -DE/DX = 0.0001 ! ! D27 D(5,6,11,12) -8.2169 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 172.7487 -DE/DX = 0.0002 ! ! D29 D(6,7,8,3) -2.6017 -DE/DX = 0.0004 ! ! D30 D(6,7,8,9) 178.2965 -DE/DX = 0.0002 ! ! D31 D(10,7,8,3) 177.9092 -DE/DX = 0.0002 ! ! D32 D(10,7,8,9) -1.1925 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 12.9914 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -105.7171 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 131.7246 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -12.8845 -DE/DX = -0.0001 ! ! D37 D(14,12,13,5) 105.7592 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -131.6035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01429599 RMS(Int)= 0.01111727 Iteration 2 RMS(Cart)= 0.00044230 RMS(Int)= 0.01110726 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.01110726 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01110726 Iteration 1 RMS(Cart)= 0.00601031 RMS(Int)= 0.00472179 Iteration 2 RMS(Cart)= 0.00254631 RMS(Int)= 0.00526681 Iteration 3 RMS(Cart)= 0.00108117 RMS(Int)= 0.00577579 Iteration 4 RMS(Cart)= 0.00045957 RMS(Int)= 0.00602899 Iteration 5 RMS(Cart)= 0.00019544 RMS(Int)= 0.00614235 Iteration 6 RMS(Cart)= 0.00008313 RMS(Int)= 0.00619153 Iteration 7 RMS(Cart)= 0.00003537 RMS(Int)= 0.00621262 Iteration 8 RMS(Cart)= 0.00001504 RMS(Int)= 0.00622162 Iteration 9 RMS(Cart)= 0.00000640 RMS(Int)= 0.00622545 Iteration 10 RMS(Cart)= 0.00000272 RMS(Int)= 0.00622709 Iteration 11 RMS(Cart)= 0.00000116 RMS(Int)= 0.00622778 Iteration 12 RMS(Cart)= 0.00000049 RMS(Int)= 0.00622808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.446467 1.087201 0.697665 2 6 0 -0.018774 0.083484 1.211800 3 6 0 1.199214 0.031509 2.079833 4 6 0 2.452951 0.367332 1.539103 5 6 0 3.537905 0.246898 2.373842 6 6 0 3.411918 -0.176277 3.690376 7 6 0 2.193371 -0.511952 4.234319 8 6 0 1.078164 -0.421390 3.390798 9 1 0 0.103640 -0.699094 3.774951 10 1 0 2.103488 -0.835796 5.262583 11 8 0 4.640772 -0.167568 4.298152 12 6 0 5.587911 0.094518 3.253519 13 8 0 4.852187 0.534901 2.104925 14 1 0 6.124903 -0.828489 3.010394 15 1 0 6.267938 0.883600 3.572014 16 1 0 2.554940 0.720974 0.521495 17 1 0 -0.495703 -0.896872 0.999517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206111 0.000000 3 C 2.394398 1.496555 0.000000 4 C 3.103685 2.509407 1.406067 0.000000 5 C 4.403510 3.745265 2.366920 1.374197 0.000000 6 C 5.043792 4.240338 2.744647 2.417252 1.388600 7 C 4.694034 3.792591 2.434237 2.846878 2.417644 8 C 3.442864 2.491225 1.392265 2.437396 2.744291 9 H 3.600438 2.682751 2.146506 3.414022 3.827816 10 H 5.571235 4.664537 3.420501 3.928606 3.402147 11 O 6.357511 5.594637 4.099377 3.561605 2.256339 12 C 6.628086 5.966880 4.543366 3.583521 2.235973 13 O 5.510096 4.972697 3.687580 2.470742 1.372079 14 H 7.225059 6.466173 5.086054 4.132543 2.873014 15 H 7.306612 6.762658 5.352068 4.353548 3.048620 16 H 3.028796 2.739876 2.177561 1.082123 2.149920 17 H 2.007507 1.110686 2.213982 3.253295 4.412140 6 7 8 9 10 6 C 0.000000 7 C 1.376012 0.000000 8 C 2.365637 1.401219 0.000000 9 H 3.350402 2.147793 1.083692 0.000000 10 H 2.149137 1.081795 2.174074 2.496222 0.000000 11 O 1.370966 2.472337 3.685091 4.598024 2.795437 12 C 2.235871 3.585063 4.541236 5.565872 4.128320 13 O 2.256945 3.563639 4.100148 5.182704 4.405106 14 H 2.871940 4.129786 5.077402 6.070987 4.609142 15 H 3.048639 4.357558 5.354399 6.367469 4.812171 16 H 3.403127 3.928855 3.423268 4.313982 5.010514 17 H 4.798905 4.224125 2.901959 2.846289 4.993321 11 12 13 14 15 11 O 0.000000 12 C 1.434231 0.000000 13 O 2.312661 1.433351 0.000000 14 H 2.073109 1.095177 2.073285 0.000000 15 H 2.068791 1.089278 2.068403 1.807519 0.000000 16 H 4.404922 4.129808 2.796286 4.619533 4.808166 17 H 6.147866 6.563059 5.645515 6.919590 7.452159 16 17 16 H 0.000000 17 H 3.486023 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0046449 0.7233822 0.5956073 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.3054855210 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.10D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.026696 -0.009641 -0.025548 Rot= 0.999997 0.001408 0.001928 0.000688 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.254610148 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001317716 -0.000195855 -0.001141798 2 6 0.003817131 0.000931653 -0.004021495 3 6 -0.002176268 -0.004372654 -0.000739710 4 6 -0.000254799 0.004578160 0.000968283 5 6 -0.000316091 -0.000064593 -0.000239354 6 6 0.000022082 0.000125906 0.000234675 7 6 -0.000102271 0.000014304 0.000303496 8 6 0.001416873 -0.001373191 0.000154335 9 1 0.000025702 -0.000122641 -0.000097030 10 1 0.000101925 0.000019072 0.000028022 11 8 -0.000327649 -0.000182116 -0.000063280 12 6 0.000061322 0.000179459 -0.000148378 13 8 -0.000007763 -0.000132071 0.000093079 14 1 -0.000059585 -0.000012251 0.000036224 15 1 0.000002209 -0.000013357 -0.000023936 16 1 -0.000245263 -0.000055435 0.000055046 17 1 -0.003275270 0.000675610 0.004601821 ------------------------------------------------------------------- Cartesian Forces: Max 0.004601821 RMS 0.001521128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005931094 RMS 0.000939267 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 34 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00140 0.01230 0.01697 0.01927 0.02096 Eigenvalues --- 0.02145 0.02218 0.02436 0.02704 0.02968 Eigenvalues --- 0.04254 0.08981 0.09715 0.09822 0.11471 Eigenvalues --- 0.12302 0.13482 0.15186 0.15679 0.17202 Eigenvalues --- 0.19145 0.21072 0.22249 0.22613 0.23489 Eigenvalues --- 0.26533 0.30508 0.31393 0.31887 0.33545 Eigenvalues --- 0.34696 0.35504 0.35564 0.35707 0.35829 Eigenvalues --- 0.36976 0.40334 0.41362 0.43034 0.46028 Eigenvalues --- 0.48321 0.49560 0.51923 0.926511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80888922D-03 EMin= 1.40434842D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03374260 RMS(Int)= 0.00264354 Iteration 2 RMS(Cart)= 0.00242923 RMS(Int)= 0.00063276 Iteration 3 RMS(Cart)= 0.00000822 RMS(Int)= 0.00063273 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063273 Iteration 1 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000899 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27922 -0.00014 0.00000 0.00144 0.00144 2.28066 R2 2.82808 -0.00114 0.00000 -0.00820 -0.00820 2.81988 R3 2.09889 -0.00007 0.00000 0.00010 0.00010 2.09900 R4 2.65708 -0.00007 0.00000 0.00137 0.00140 2.65848 R5 2.63100 0.00066 0.00000 0.00250 0.00252 2.63351 R6 2.59686 -0.00027 0.00000 -0.00039 -0.00039 2.59647 R7 2.04492 -0.00009 0.00000 -0.00024 -0.00024 2.04467 R8 2.62407 0.00020 0.00000 0.00056 0.00054 2.62462 R9 2.59285 -0.00007 0.00000 -0.00132 -0.00132 2.59153 R10 2.60029 -0.00022 0.00000 0.00126 0.00123 2.60152 R11 2.59075 -0.00029 0.00000 -0.00249 -0.00249 2.58826 R12 2.64792 -0.00009 0.00000 -0.00174 -0.00175 2.64617 R13 2.04430 0.00001 0.00000 -0.00002 -0.00002 2.04427 R14 2.04788 -0.00003 0.00000 0.00032 0.00032 2.04820 R15 2.71030 0.00008 0.00000 0.00327 0.00327 2.71358 R16 2.70864 -0.00012 0.00000 0.00062 0.00062 2.70926 R17 2.06958 -0.00003 0.00000 -0.00089 -0.00089 2.06869 R18 2.05844 -0.00002 0.00000 -0.00041 -0.00041 2.05803 A1 2.17093 -0.00058 0.00000 0.00640 0.00305 2.17398 A2 2.09532 0.00034 0.00000 0.00464 0.00128 2.09660 A3 2.01493 0.00046 0.00000 -0.00205 -0.00540 2.00953 A4 2.08787 -0.00130 0.00000 0.00136 0.00102 2.08889 A5 2.07909 0.00165 0.00000 -0.00124 -0.00157 2.07752 A6 2.11453 -0.00029 0.00000 -0.00263 -0.00290 2.11163 A7 2.03695 -0.00001 0.00000 0.00122 0.00124 2.03819 A8 2.12202 -0.00024 0.00000 -0.00321 -0.00323 2.11880 A9 2.12404 0.00025 0.00000 0.00192 0.00190 2.12595 A10 2.13056 0.00018 0.00000 -0.00085 -0.00086 2.12970 A11 2.23803 -0.00011 0.00000 0.00085 0.00085 2.23888 A12 1.91420 -0.00007 0.00000 0.00010 0.00010 1.91430 A13 2.12878 0.00011 0.00000 0.00114 0.00110 2.12988 A14 1.91458 0.00003 0.00000 0.00113 0.00114 1.91572 A15 2.23963 -0.00013 0.00000 -0.00215 -0.00213 2.23750 A16 2.03876 -0.00027 0.00000 -0.00153 -0.00157 2.03719 A17 2.12040 0.00003 0.00000 -0.00210 -0.00211 2.11830 A18 2.12401 0.00024 0.00000 0.00358 0.00358 2.12759 A19 2.11608 0.00029 0.00000 0.00185 0.00186 2.11795 A20 2.08901 -0.00019 0.00000 -0.00216 -0.00217 2.08684 A21 2.07802 -0.00010 0.00000 0.00027 0.00026 2.07828 A22 1.84439 0.00002 0.00000 -0.00000 -0.00001 1.84438 A23 1.87636 -0.00000 0.00000 -0.00053 -0.00053 1.87583 A24 1.90867 -0.00006 0.00000 -0.00142 -0.00141 1.90726 A25 1.90888 0.00003 0.00000 0.00041 0.00041 1.90929 A26 1.90999 0.00001 0.00000 -0.00044 -0.00044 1.90955 A27 1.90941 0.00001 0.00000 -0.00021 -0.00021 1.90920 A28 1.94909 0.00002 0.00000 0.00209 0.00209 1.95117 A29 1.84432 0.00003 0.00000 0.00089 0.00088 1.84520 D1 -1.09956 0.00216 0.00000 0.00000 0.00001 -1.09955 D2 2.10394 0.00106 0.00000 0.04579 0.04585 2.14979 D3 1.97373 0.00593 0.00000 0.15285 0.15270 2.12643 D4 -1.10596 0.00483 0.00000 0.19864 0.19854 -0.90742 D5 -3.09689 -0.00066 0.00000 0.02291 0.02295 -3.07394 D6 0.06431 -0.00076 0.00000 0.02693 0.02696 0.09128 D7 -0.01849 0.00054 0.00000 -0.02377 -0.02376 -0.04225 D8 -3.14047 0.00043 0.00000 -0.01975 -0.01974 3.12297 D9 3.12052 0.00062 0.00000 -0.01714 -0.01710 3.10343 D10 -0.03411 0.00071 0.00000 -0.02105 -0.02102 -0.05513 D11 0.04181 -0.00046 0.00000 0.02922 0.02922 0.07103 D12 -3.11282 -0.00037 0.00000 0.02532 0.02530 -3.08752 D13 -0.00711 -0.00030 0.00000 0.00758 0.00761 0.00049 D14 -3.11528 -0.00022 0.00000 0.00347 0.00348 -3.11180 D15 3.11484 -0.00020 0.00000 0.00349 0.00351 3.11836 D16 0.00668 -0.00012 0.00000 -0.00062 -0.00061 0.00607 D17 0.01036 -0.00002 0.00000 0.00403 0.00404 0.01439 D18 -3.11170 0.00003 0.00000 -0.00241 -0.00242 -3.11412 D19 3.12406 -0.00008 0.00000 0.00747 0.00749 3.13155 D20 0.00201 -0.00004 0.00000 0.00103 0.00103 0.00304 D21 -3.03181 -0.00004 0.00000 -0.00061 -0.00060 -3.03240 D22 0.13987 0.00002 0.00000 -0.00429 -0.00429 0.13558 D23 0.01188 0.00011 0.00000 0.00033 0.00031 0.01218 D24 -3.13595 0.00012 0.00000 -0.00918 -0.00918 3.13806 D25 3.13003 0.00005 0.00000 0.00810 0.00809 3.13811 D26 -0.01780 0.00006 0.00000 -0.00141 -0.00140 -0.01920 D27 -0.14290 0.00004 0.00000 0.00286 0.00286 -0.14003 D28 3.01982 0.00009 0.00000 -0.00415 -0.00415 3.01567 D29 -0.03736 0.00013 0.00000 -0.01671 -0.01673 -0.05409 D30 3.11719 0.00004 0.00000 -0.01281 -0.01281 3.10438 D31 3.11048 0.00012 0.00000 -0.00716 -0.00717 3.10331 D32 -0.01815 0.00003 0.00000 -0.00326 -0.00325 -0.02140 D33 0.22694 -0.00002 0.00000 -0.00565 -0.00565 0.22130 D34 -1.84522 0.00000 0.00000 -0.00404 -0.00404 -1.84926 D35 2.29853 -0.00000 0.00000 -0.00598 -0.00598 2.29255 D36 -0.22570 0.00001 0.00000 0.00618 0.00619 -0.21952 D37 1.84562 -0.00006 0.00000 0.00395 0.00395 1.84956 D38 -2.29695 -0.00003 0.00000 0.00612 0.00612 -2.29084 Item Value Threshold Converged? Maximum Force 0.005649 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.237191 0.001800 NO RMS Displacement 0.033582 0.001200 NO Predicted change in Energy=-9.691343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.433806 1.067675 0.652244 2 6 0 -0.003959 0.078596 1.194001 3 6 0 1.203267 0.050548 2.070657 4 6 0 2.461629 0.378911 1.534178 5 6 0 3.543420 0.254497 2.372092 6 6 0 3.411409 -0.174425 3.686476 7 6 0 2.191010 -0.516595 4.223830 8 6 0 1.081423 -0.426404 3.374413 9 1 0 0.107120 -0.720009 3.747625 10 1 0 2.100995 -0.852488 5.248197 11 8 0 4.636246 -0.172651 4.299432 12 6 0 5.589914 0.095481 3.259907 13 8 0 4.858995 0.538471 2.108843 14 1 0 6.128025 -0.826258 3.016576 15 1 0 6.266324 0.884885 3.584506 16 1 0 2.565743 0.733565 0.517276 17 1 0 -0.559394 -0.880821 1.125033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206874 0.000000 3 C 2.393001 1.492217 0.000000 4 C 3.104150 2.506997 1.406807 0.000000 5 C 4.408794 3.742024 2.368285 1.373991 0.000000 6 C 5.053222 4.235705 2.745427 2.416744 1.388887 7 C 4.706995 3.788405 2.435866 2.847700 2.419201 8 C 3.455198 2.487424 1.393596 2.437204 2.744031 9 H 3.615218 2.677893 2.146514 3.413310 3.827521 10 H 5.588830 4.662002 3.423178 3.929419 3.402644 11 O 6.367559 5.589126 4.099097 3.560872 2.256404 12 C 6.635530 5.963193 4.545217 3.583942 2.236434 13 O 5.515023 4.969582 3.688342 2.470438 1.371378 14 H 7.227356 6.460787 5.090853 4.134295 2.874643 15 H 7.315963 6.758777 5.349990 4.351501 3.046562 16 H 3.021116 2.736843 2.176200 1.081993 2.150744 17 H 2.008965 1.110742 2.206498 3.298622 4.435898 6 7 8 9 10 6 C 0.000000 7 C 1.376664 0.000000 8 C 2.364257 1.400295 0.000000 9 H 3.349586 2.147265 1.083862 0.000000 10 H 2.148471 1.081783 2.175348 2.498961 0.000000 11 O 1.369651 2.470464 3.681958 4.595332 2.791027 12 C 2.236223 3.585573 4.540040 5.564524 4.126075 13 O 2.256691 3.564335 4.099110 5.181669 4.404189 14 H 2.872918 4.129582 5.075049 6.066055 4.604106 15 H 3.046814 4.356727 5.352272 6.366953 4.810021 16 H 3.403443 3.929615 3.422275 4.311944 5.011304 17 H 4.777789 4.159318 2.821079 2.710737 4.907031 11 12 13 14 15 11 O 0.000000 12 C 1.435963 0.000000 13 O 2.313869 1.433677 0.000000 14 H 2.073240 1.094704 2.072897 0.000000 15 H 2.070424 1.089062 2.068372 1.808226 0.000000 16 H 4.406008 4.132164 2.798240 4.622704 4.808856 17 H 6.129681 6.582161 5.686934 6.949999 7.467072 16 17 16 H 0.000000 17 H 3.569607 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0078686 0.7232900 0.5947135 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.3148229923 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.08D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.030027 -0.010280 -0.036657 Rot= 0.999997 0.000452 0.002312 -0.000546 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.255539753 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004850156 -0.001701885 -0.006281852 2 6 -0.007278842 0.004762927 0.010176710 3 6 0.003262146 -0.009159059 -0.005215790 4 6 -0.000344117 0.006122823 0.001859111 5 6 -0.000867619 -0.000053570 -0.000158154 6 6 -0.000362564 0.000079043 0.000265286 7 6 0.000518459 -0.000047474 -0.000262597 8 6 -0.000058008 -0.000193549 -0.000101882 9 1 -0.000008677 -0.000008418 -0.000053896 10 1 -0.000193278 0.000033850 -0.000023402 11 8 0.000527622 0.000115545 -0.000465603 12 6 -0.000759120 0.000094798 -0.000123652 13 8 0.000633010 -0.000091759 0.000278399 14 1 0.000172877 -0.000081308 0.000078446 15 1 0.000105957 -0.000014458 0.000092067 16 1 -0.000101472 -0.000006441 -0.000019479 17 1 -0.000096533 0.000148934 -0.000043714 ------------------------------------------------------------------- Cartesian Forces: Max 0.010176710 RMS 0.002838935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008671063 RMS 0.001248448 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 34 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.30D-04 DEPred=-9.69D-04 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.6449D+00 7.9672D-01 Trust test= 9.59D-01 RLast= 2.66D-01 DXMaxT set to 9.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.01252 0.01698 0.01924 0.02100 Eigenvalues --- 0.02145 0.02219 0.02437 0.02714 0.02973 Eigenvalues --- 0.04430 0.08986 0.09722 0.09822 0.11468 Eigenvalues --- 0.12297 0.13453 0.15171 0.15706 0.17190 Eigenvalues --- 0.19154 0.21060 0.22246 0.22614 0.23456 Eigenvalues --- 0.26554 0.30512 0.31379 0.31886 0.33547 Eigenvalues --- 0.34696 0.35500 0.35563 0.35707 0.35829 Eigenvalues --- 0.36971 0.40327 0.41356 0.43044 0.46033 Eigenvalues --- 0.48314 0.49569 0.51942 0.926491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18064408D-05 EMin= 1.40380172D-03 Quartic linear search produced a step of 0.02260. Iteration 1 RMS(Cart)= 0.00283899 RMS(Int)= 0.00001662 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00001504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001504 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28066 -0.00030 0.00003 -0.00021 -0.00018 2.28049 R2 2.81988 -0.00016 -0.00019 -0.00017 -0.00036 2.81952 R3 2.09900 -0.00008 0.00000 -0.00023 -0.00023 2.09877 R4 2.65848 0.00007 0.00003 0.00049 0.00052 2.65900 R5 2.63351 -0.00023 0.00006 -0.00058 -0.00052 2.63300 R6 2.59647 -0.00039 -0.00001 -0.00102 -0.00103 2.59543 R7 2.04467 0.00001 -0.00001 0.00003 0.00003 2.04470 R8 2.62462 -0.00003 0.00001 0.00025 0.00026 2.62488 R9 2.59153 0.00045 -0.00003 0.00083 0.00080 2.59232 R10 2.60152 -0.00021 0.00003 -0.00081 -0.00079 2.60073 R11 2.58826 0.00014 -0.00006 0.00002 -0.00003 2.58823 R12 2.64617 0.00002 -0.00004 0.00043 0.00039 2.64657 R13 2.04427 -0.00002 -0.00000 -0.00004 -0.00004 2.04423 R14 2.04820 -0.00001 0.00001 -0.00003 -0.00003 2.04818 R15 2.71358 -0.00048 0.00007 -0.00139 -0.00132 2.71226 R16 2.70926 -0.00035 0.00001 -0.00140 -0.00138 2.70788 R17 2.06869 0.00014 -0.00002 0.00043 0.00041 2.06910 R18 2.05803 0.00008 -0.00001 0.00047 0.00046 2.05848 A1 2.17398 -0.00010 0.00007 -0.00082 -0.00083 2.17315 A2 2.09660 0.00016 0.00003 -0.00083 -0.00088 2.09572 A3 2.00953 0.00048 -0.00012 0.00174 0.00155 2.01108 A4 2.08889 0.00022 0.00002 0.00128 0.00128 2.09017 A5 2.07752 -0.00015 -0.00004 -0.00152 -0.00158 2.07594 A6 2.11163 0.00013 -0.00007 -0.00056 -0.00064 2.11099 A7 2.03819 -0.00007 0.00003 0.00016 0.00019 2.03838 A8 2.11880 -0.00006 -0.00007 -0.00069 -0.00077 2.11803 A9 2.12595 0.00013 0.00004 0.00052 0.00057 2.12651 A10 2.12970 0.00008 -0.00002 0.00041 0.00039 2.13008 A11 2.23888 0.00007 0.00002 0.00005 0.00007 2.23895 A12 1.91430 -0.00015 0.00000 -0.00041 -0.00041 1.91390 A13 2.12988 -0.00003 0.00002 -0.00052 -0.00050 2.12938 A14 1.91572 -0.00015 0.00003 -0.00046 -0.00043 1.91528 A15 2.23750 0.00018 -0.00005 0.00102 0.00097 2.23847 A16 2.03719 0.00006 -0.00004 0.00029 0.00025 2.03744 A17 2.11830 0.00017 -0.00005 0.00163 0.00158 2.11987 A18 2.12759 -0.00023 0.00008 -0.00190 -0.00181 2.12578 A19 2.11795 -0.00012 0.00004 0.00008 0.00013 2.11808 A20 2.08684 0.00002 -0.00005 -0.00008 -0.00013 2.08671 A21 2.07828 0.00011 0.00001 -0.00001 -0.00000 2.07828 A22 1.84438 0.00021 -0.00000 0.00112 0.00111 1.84549 A23 1.87583 0.00006 -0.00001 0.00042 0.00041 1.87624 A24 1.90726 -0.00002 -0.00003 0.00009 0.00006 1.90732 A25 1.90929 -0.00009 0.00001 -0.00060 -0.00059 1.90871 A26 1.90955 0.00012 -0.00001 0.00122 0.00122 1.91077 A27 1.90920 0.00005 -0.00000 0.00063 0.00063 1.90982 A28 1.95117 -0.00010 0.00005 -0.00169 -0.00164 1.94953 A29 1.84520 0.00003 0.00002 0.00078 0.00079 1.84599 D1 -1.09955 0.00867 0.00000 0.00000 -0.00000 -1.09956 D2 2.14979 0.00655 0.00104 0.00846 0.00949 2.15928 D3 2.12643 0.00112 0.00345 -0.00123 0.00222 2.12865 D4 -0.90742 -0.00100 0.00449 0.00723 0.01171 -0.89570 D5 -3.07394 -0.00115 0.00052 0.00505 0.00558 -3.06837 D6 0.09128 -0.00131 0.00061 0.00539 0.00601 0.09728 D7 -0.04225 0.00099 -0.00054 -0.00363 -0.00417 -0.04642 D8 3.12297 0.00084 -0.00045 -0.00329 -0.00374 3.11923 D9 3.10343 0.00113 -0.00039 -0.00523 -0.00561 3.09782 D10 -0.05513 0.00129 -0.00047 -0.00521 -0.00568 -0.06081 D11 0.07103 -0.00102 0.00066 0.00323 0.00388 0.07491 D12 -3.08752 -0.00087 0.00057 0.00324 0.00381 -3.08371 D13 0.00049 -0.00045 0.00017 0.00128 0.00145 0.00194 D14 -3.11180 -0.00033 0.00008 -0.00083 -0.00075 -3.11255 D15 3.11836 -0.00029 0.00008 0.00091 0.00100 3.11935 D16 0.00607 -0.00018 -0.00001 -0.00120 -0.00121 0.00486 D17 0.01439 -0.00011 0.00009 0.00163 0.00172 0.01612 D18 -3.11412 0.00004 -0.00005 -0.00127 -0.00132 -3.11544 D19 3.13155 -0.00020 0.00017 0.00340 0.00357 3.13512 D20 0.00304 -0.00005 0.00002 0.00050 0.00052 0.00356 D21 -3.03240 -0.00005 -0.00001 -0.00188 -0.00189 -3.03429 D22 0.13558 0.00005 -0.00010 -0.00379 -0.00389 0.13169 D23 0.01218 0.00013 0.00001 -0.00210 -0.00209 0.01009 D24 3.13806 0.00031 -0.00021 -0.00106 -0.00127 3.13679 D25 3.13811 -0.00006 0.00018 0.00136 0.00154 3.13965 D26 -0.01920 0.00013 -0.00003 0.00240 0.00237 -0.01683 D27 -0.14003 0.00001 0.00006 0.00300 0.00306 -0.13697 D28 3.01567 0.00018 -0.00009 -0.00011 -0.00021 3.01546 D29 -0.05409 0.00044 -0.00038 -0.00032 -0.00070 -0.05479 D30 3.10438 0.00028 -0.00029 -0.00034 -0.00062 3.10375 D31 3.10331 0.00025 -0.00016 -0.00140 -0.00156 3.10175 D32 -0.02140 0.00010 -0.00007 -0.00141 -0.00149 -0.02289 D33 0.22130 0.00005 -0.00013 -0.00521 -0.00534 0.21595 D34 -1.84926 -0.00011 -0.00009 -0.00696 -0.00705 -1.85632 D35 2.29255 0.00009 -0.00014 -0.00454 -0.00468 2.28787 D36 -0.21952 -0.00006 0.00014 0.00556 0.00570 -0.21382 D37 1.84956 0.00002 0.00009 0.00658 0.00667 1.85623 D38 -2.29084 -0.00000 0.00014 0.00568 0.00582 -2.28502 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.013065 0.001800 NO RMS Displacement 0.002838 0.001200 NO Predicted change in Energy=-6.288280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.433713 1.064142 0.647582 2 6 0 -0.004304 0.077930 1.194679 3 6 0 1.202718 0.055443 2.071453 4 6 0 2.461996 0.380937 1.534652 5 6 0 3.543262 0.254975 2.372118 6 6 0 3.411357 -0.174415 3.686507 7 6 0 2.191175 -0.517249 4.222864 8 6 0 1.081306 -0.424930 3.373700 9 1 0 0.107097 -0.719630 3.746253 10 1 0 2.099189 -0.854793 5.246490 11 8 0 4.636936 -0.175537 4.297942 12 6 0 5.590242 0.095013 3.259677 13 8 0 4.859889 0.535443 2.108182 14 1 0 6.132610 -0.824960 3.018147 15 1 0 6.264325 0.886208 3.585566 16 1 0 2.565973 0.735039 0.517527 17 1 0 -0.561702 -0.880637 1.131947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206781 0.000000 3 C 2.392235 1.492026 0.000000 4 C 3.104641 2.507994 1.407083 0.000000 5 C 4.409660 3.742050 2.368197 1.373445 0.000000 6 C 5.055062 4.235520 2.745782 2.416646 1.389025 7 C 4.708872 3.787383 2.435897 2.847203 2.418621 8 C 3.456057 2.485870 1.393322 2.436764 2.743476 9 H 3.616086 2.675638 2.146178 3.412913 3.826921 10 H 5.589978 4.659595 3.422434 3.928918 3.402784 11 O 6.369726 5.588882 4.099324 3.560308 2.256161 12 C 6.637039 5.963511 4.545746 3.583767 2.236845 13 O 5.516802 4.970331 3.688719 2.470364 1.371799 14 H 7.232211 6.465444 5.096584 4.138641 2.878947 15 H 7.316223 6.757616 5.348137 4.349626 3.045504 16 H 3.020486 2.738002 2.176005 1.082009 2.150596 17 H 2.008272 1.110621 2.207282 3.300983 4.436030 6 7 8 9 10 6 C 0.000000 7 C 1.376248 0.000000 8 C 2.364263 1.400504 0.000000 9 H 3.349472 2.147439 1.083849 0.000000 10 H 2.149010 1.081761 2.174445 2.497481 0.000000 11 O 1.369634 2.470659 3.682244 4.595633 2.793079 12 C 2.236586 3.585562 4.540247 5.564646 4.127591 13 O 2.256824 3.563998 4.098968 5.181459 4.404906 14 H 2.876652 4.132909 5.079577 6.070258 4.608132 15 H 3.045412 4.355042 5.350481 6.365217 4.810208 16 H 3.403559 3.929150 3.421620 4.311241 5.010842 17 H 4.775953 4.155015 2.816487 2.703296 4.900048 11 12 13 14 15 11 O 0.000000 12 C 1.435265 0.000000 13 O 2.313061 1.432946 0.000000 14 H 2.072840 1.094920 2.073294 0.000000 15 H 2.069584 1.089303 2.068367 1.807598 0.000000 16 H 4.405630 4.132218 2.798584 4.626834 4.807653 17 H 6.127522 6.582214 5.687879 6.955189 7.465697 16 17 16 H 0.000000 17 H 3.573551 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0101909 0.7231027 0.5945137 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.3361140342 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.07D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000605 -0.001371 -0.001486 Rot= 1.000000 0.000207 0.000043 0.000142 Ang= 0.03 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(RB3LYP) = -534.255546376 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004718263 -0.001512150 -0.006543351 2 6 -0.007283284 0.005263399 0.010282761 3 6 0.003394375 -0.010121037 -0.005385721 4 6 -0.000808397 0.006423286 0.001571749 5 6 -0.000327857 -0.000057481 0.000023028 6 6 0.000005204 0.000046716 -0.000021309 7 6 -0.000005991 -0.000017267 -0.000004925 8 6 0.000105769 -0.000033900 0.000121236 9 1 -0.000006537 -0.000011393 -0.000021461 10 1 -0.000016645 0.000008304 0.000002457 11 8 0.000102424 -0.000009815 -0.000052015 12 6 -0.000203416 0.000043531 0.000019621 13 8 0.000247696 -0.000011754 0.000004740 14 1 0.000021297 -0.000007344 -0.000004298 15 1 0.000038920 -0.000000382 0.000003396 16 1 -0.000046749 -0.000010153 -0.000012713 17 1 0.000064928 0.000007438 0.000016803 ------------------------------------------------------------------- Cartesian Forces: Max 0.010282761 RMS 0.002942136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008854929 RMS 0.001267549 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 34 out of 41 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 1 2 3 DE= -6.62D-06 DEPred=-6.29D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 1.6449D+00 8.1427D-02 Trust test= 1.05D+00 RLast= 2.71D-02 DXMaxT set to 9.78D-01 ITU= 1 1 0 Eigenvalues --- 0.00138 0.01289 0.01701 0.01900 0.02094 Eigenvalues --- 0.02145 0.02211 0.02436 0.02714 0.02975 Eigenvalues --- 0.04430 0.08801 0.09751 0.09828 0.11507 Eigenvalues --- 0.12301 0.13180 0.15018 0.16336 0.17170 Eigenvalues --- 0.19368 0.20955 0.22283 0.22686 0.23490 Eigenvalues --- 0.26633 0.30634 0.31304 0.31862 0.32929 Eigenvalues --- 0.34671 0.35268 0.35536 0.35706 0.35827 Eigenvalues --- 0.36974 0.39800 0.41111 0.42952 0.46236 Eigenvalues --- 0.48009 0.49250 0.51815 0.929661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.53266643D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13734 -0.13734 Iteration 1 RMS(Cart)= 0.00076690 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28049 0.00005 -0.00002 0.00006 0.00004 2.28052 R2 2.81952 -0.00013 -0.00005 -0.00041 -0.00046 2.81906 R3 2.09877 -0.00004 -0.00003 -0.00006 -0.00009 2.09868 R4 2.65900 -0.00002 0.00007 0.00012 0.00019 2.65919 R5 2.63300 0.00004 -0.00007 0.00026 0.00019 2.63318 R6 2.59543 -0.00009 -0.00014 -0.00013 -0.00027 2.59516 R7 2.04470 0.00000 0.00000 0.00001 0.00001 2.04471 R8 2.62488 0.00003 0.00004 -0.00010 -0.00007 2.62481 R9 2.59232 0.00018 0.00011 0.00038 0.00048 2.59281 R10 2.60073 0.00005 -0.00011 0.00008 -0.00002 2.60071 R11 2.58823 0.00003 -0.00000 -0.00002 -0.00002 2.58821 R12 2.64657 -0.00004 0.00005 -0.00012 -0.00007 2.64650 R13 2.04423 0.00000 -0.00001 -0.00000 -0.00001 2.04422 R14 2.04818 0.00000 -0.00000 0.00001 0.00001 2.04819 R15 2.71226 -0.00009 -0.00018 -0.00010 -0.00028 2.71198 R16 2.70788 -0.00007 -0.00019 -0.00012 -0.00031 2.70757 R17 2.06910 0.00002 0.00006 -0.00000 0.00005 2.06915 R18 2.05848 0.00003 0.00006 0.00008 0.00015 2.05863 A1 2.17315 0.00018 -0.00011 0.00012 0.00001 2.17316 A2 2.09572 0.00025 -0.00012 0.00042 0.00030 2.09602 A3 2.01108 0.00014 0.00021 -0.00050 -0.00028 2.01080 A4 2.09017 -0.00005 0.00018 -0.00052 -0.00034 2.08982 A5 2.07594 0.00009 -0.00022 0.00080 0.00058 2.07652 A6 2.11099 0.00020 -0.00009 -0.00018 -0.00027 2.11072 A7 2.03838 -0.00012 0.00003 -0.00004 -0.00002 2.03836 A8 2.11803 0.00002 -0.00011 -0.00028 -0.00038 2.11765 A9 2.12651 0.00010 0.00008 0.00032 0.00040 2.12691 A10 2.13008 0.00005 0.00005 0.00018 0.00024 2.13032 A11 2.23895 -0.00000 0.00001 -0.00009 -0.00008 2.23886 A12 1.91390 -0.00005 -0.00006 -0.00009 -0.00015 1.91375 A13 2.12938 0.00004 -0.00007 -0.00003 -0.00010 2.12928 A14 1.91528 -0.00002 -0.00006 0.00015 0.00008 1.91537 A15 2.23847 -0.00002 0.00013 -0.00011 0.00002 2.23850 A16 2.03744 -0.00002 0.00003 -0.00010 -0.00006 2.03738 A17 2.11987 0.00003 0.00022 0.00008 0.00030 2.12017 A18 2.12578 -0.00001 -0.00025 0.00002 -0.00023 2.12554 A19 2.11808 -0.00008 0.00002 0.00016 0.00018 2.11826 A20 2.08671 0.00003 -0.00002 -0.00025 -0.00026 2.08645 A21 2.07828 0.00006 -0.00000 0.00009 0.00008 2.07836 A22 1.84549 0.00003 0.00015 0.00006 0.00022 1.84570 A23 1.87624 0.00005 0.00006 0.00020 0.00025 1.87649 A24 1.90732 0.00002 0.00001 -0.00001 -0.00001 1.90731 A25 1.90871 -0.00002 -0.00008 0.00016 0.00008 1.90878 A26 1.91077 -0.00000 0.00017 -0.00016 0.00001 1.91078 A27 1.90982 -0.00001 0.00009 0.00004 0.00012 1.90995 A28 1.94953 -0.00002 -0.00023 -0.00020 -0.00043 1.94910 A29 1.84599 -0.00002 0.00011 0.00004 0.00015 1.84614 D1 -1.09956 0.00885 -0.00000 0.00000 0.00000 -1.09955 D2 2.15928 0.00655 0.00130 -0.00097 0.00033 2.15961 D3 2.12865 0.00114 0.00030 -0.00067 -0.00037 2.12828 D4 -0.89570 -0.00116 0.00161 -0.00165 -0.00004 -0.89574 D5 -3.06837 -0.00127 0.00077 -0.00095 -0.00018 -3.06854 D6 0.09728 -0.00143 0.00083 -0.00114 -0.00031 0.09697 D7 -0.04642 0.00108 -0.00057 0.00012 -0.00045 -0.04687 D8 3.11923 0.00092 -0.00051 -0.00007 -0.00059 3.11865 D9 3.09782 0.00122 -0.00077 0.00097 0.00020 3.09802 D10 -0.06081 0.00138 -0.00078 0.00105 0.00027 -0.06054 D11 0.07491 -0.00109 0.00053 0.00000 0.00054 0.07545 D12 -3.08371 -0.00094 0.00052 0.00008 0.00060 -3.08311 D13 0.00194 -0.00048 0.00020 -0.00025 -0.00005 0.00190 D14 -3.11255 -0.00034 -0.00010 -0.00025 -0.00036 -3.11291 D15 3.11935 -0.00032 0.00014 -0.00006 0.00008 3.11943 D16 0.00486 -0.00018 -0.00017 -0.00007 -0.00024 0.00462 D17 0.01612 -0.00015 0.00024 0.00027 0.00051 0.01662 D18 -3.11544 0.00005 -0.00018 -0.00002 -0.00020 -3.11564 D19 3.13512 -0.00026 0.00049 0.00028 0.00077 3.13589 D20 0.00356 -0.00006 0.00007 -0.00002 0.00006 0.00362 D21 -3.03429 -0.00006 -0.00026 -0.00083 -0.00109 -3.03539 D22 0.13169 0.00006 -0.00053 -0.00085 -0.00138 0.13031 D23 0.01009 0.00017 -0.00029 -0.00014 -0.00042 0.00967 D24 3.13679 0.00034 -0.00017 -0.00000 -0.00018 3.13661 D25 3.13965 -0.00007 0.00021 0.00021 0.00043 3.14008 D26 -0.01683 0.00010 0.00033 0.00035 0.00067 -0.01616 D27 -0.13697 0.00002 0.00042 0.00087 0.00129 -0.13568 D28 3.01546 0.00024 -0.00003 0.00055 0.00052 3.01598 D29 -0.05479 0.00045 -0.00010 0.00000 -0.00009 -0.05488 D30 3.10375 0.00029 -0.00009 -0.00007 -0.00016 3.10360 D31 3.10175 0.00028 -0.00021 -0.00013 -0.00035 3.10141 D32 -0.02289 0.00013 -0.00020 -0.00020 -0.00041 -0.02330 D33 0.21595 0.00003 -0.00073 -0.00136 -0.00209 0.21386 D34 -1.85632 -0.00001 -0.00097 -0.00128 -0.00225 -1.85857 D35 2.28787 0.00002 -0.00064 -0.00112 -0.00176 2.28611 D36 -0.21382 -0.00005 0.00078 0.00136 0.00214 -0.21168 D37 1.85623 -0.00001 0.00092 0.00137 0.00228 1.85851 D38 -2.28502 -0.00004 0.00080 0.00103 0.00183 -2.28318 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002978 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-3.108877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.433064 1.065014 0.647527 2 6 0 -0.004235 0.078586 1.194731 3 6 0 1.202387 0.055520 2.071628 4 6 0 2.461828 0.380504 1.534635 5 6 0 3.542981 0.254361 2.371984 6 6 0 3.411322 -0.174624 3.686492 7 6 0 2.191220 -0.517477 4.222987 8 6 0 1.081317 -0.425058 3.373937 9 1 0 0.107109 -0.719876 3.746416 10 1 0 2.099024 -0.854909 5.246625 11 8 0 4.637051 -0.176230 4.297599 12 6 0 5.590200 0.095284 3.259644 13 8 0 4.859961 0.534049 2.107645 14 1 0 6.134185 -0.823956 3.018831 15 1 0 6.263252 0.887481 3.585487 16 1 0 2.565459 0.734215 0.517334 17 1 0 -0.561641 -0.879906 1.131787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206800 0.000000 3 C 2.392037 1.491783 0.000000 4 C 3.104177 2.507619 1.407184 0.000000 5 C 4.409064 3.741599 2.368150 1.373302 0.000000 6 C 5.054831 4.235448 2.745933 2.416649 1.388990 7 C 4.709040 3.787565 2.436075 2.847250 2.418513 8 C 3.456439 2.486165 1.393421 2.436753 2.743230 9 H 3.616729 2.676011 2.146110 3.412845 3.826672 10 H 5.590105 4.659717 3.422492 3.928962 3.402801 11 O 6.369440 5.588761 4.099460 3.560268 2.256189 12 C 6.636508 5.963375 4.545973 3.583814 2.237041 13 O 5.516337 4.970036 3.688921 2.470417 1.372056 14 H 7.233260 6.467002 5.098363 4.140020 2.880194 15 H 7.314628 6.756583 5.347550 4.349005 3.045210 16 H 3.019522 2.737159 2.175872 1.082014 2.150706 17 H 2.008420 1.110572 2.206834 3.300346 4.435378 6 7 8 9 10 6 C 0.000000 7 C 1.376235 0.000000 8 C 2.364177 1.400469 0.000000 9 H 3.349435 2.147465 1.083854 0.000000 10 H 2.149170 1.081756 2.174273 2.497316 0.000000 11 O 1.369622 2.470648 3.682161 4.595620 2.793355 12 C 2.236640 3.585606 4.540247 5.564685 4.127865 13 O 2.256885 3.564065 4.098967 5.181458 4.405131 14 H 2.877740 4.134114 5.081013 6.071726 4.609398 15 H 3.044959 4.354510 5.349763 6.364558 4.810000 16 H 3.403680 3.929205 3.421515 4.311013 5.010895 17 H 4.775812 4.155132 2.816635 2.703539 4.900170 11 12 13 14 15 11 O 0.000000 12 C 1.435118 0.000000 13 O 2.313025 1.432783 0.000000 14 H 2.072730 1.094949 2.073182 0.000000 15 H 2.069569 1.089380 2.068371 1.807422 0.000000 16 H 4.405769 4.132501 2.798910 4.628304 4.807363 17 H 6.127309 6.582091 5.687296 6.956878 7.464816 16 17 16 H 0.000000 17 H 3.572351 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0097360 0.7231655 0.5945392 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.3405858986 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.07D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000186 0.000564 0.000096 Rot= 1.000000 0.000011 -0.000020 0.000095 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(RB3LYP) = -534.255546713 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004710574 -0.001541943 -0.006535149 2 6 -0.007337372 0.005247295 0.010265893 3 6 0.003610755 -0.010130967 -0.005274100 4 6 -0.000965007 0.006430853 0.001538354 5 6 -0.000059608 -0.000018676 0.000018023 6 6 0.000026232 0.000006334 -0.000008675 7 6 -0.000033848 0.000000921 -0.000000845 8 6 0.000006601 -0.000001842 0.000007649 9 1 -0.000001699 0.000000875 0.000001941 10 1 0.000010780 -0.000000308 0.000002239 11 8 0.000012449 -0.000003960 0.000001228 12 6 -0.000038084 0.000003129 0.000006412 13 8 0.000051448 0.000002719 -0.000016645 14 1 0.000001814 -0.000000175 -0.000001145 15 1 0.000005440 0.000000184 -0.000000137 16 1 -0.000007113 0.000000796 0.000001545 17 1 0.000006637 0.000004766 -0.000006588 ------------------------------------------------------------------- Cartesian Forces: Max 0.010265893 RMS 0.002944553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008857353 RMS 0.001267286 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 34 out of 41 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 1 2 3 4 DE= -3.37D-07 DEPred=-3.11D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.09D-03 DXMaxT set to 9.78D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00137 0.01285 0.01697 0.01922 0.02111 Eigenvalues --- 0.02144 0.02206 0.02433 0.02750 0.02970 Eigenvalues --- 0.04384 0.08694 0.09755 0.09826 0.11446 Eigenvalues --- 0.12305 0.13448 0.15220 0.16488 0.17168 Eigenvalues --- 0.19106 0.20866 0.22250 0.22714 0.23457 Eigenvalues --- 0.26714 0.30277 0.30759 0.31629 0.32288 Eigenvalues --- 0.34609 0.35072 0.35533 0.35716 0.35823 Eigenvalues --- 0.36989 0.39193 0.41059 0.42837 0.46180 Eigenvalues --- 0.48244 0.49021 0.51782 0.928131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.53710423D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10580 -0.11028 0.00448 Iteration 1 RMS(Cart)= 0.00010015 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28052 0.00003 0.00000 0.00003 0.00003 2.28055 R2 2.81906 -0.00001 -0.00005 -0.00001 -0.00005 2.81901 R3 2.09868 -0.00001 -0.00001 -0.00001 -0.00002 2.09865 R4 2.65919 -0.00004 0.00002 0.00001 0.00003 2.65922 R5 2.63318 -0.00004 0.00002 0.00002 0.00004 2.63322 R6 2.59516 -0.00000 -0.00002 -0.00001 -0.00003 2.59513 R7 2.04471 -0.00000 0.00000 -0.00001 -0.00001 2.04470 R8 2.62481 0.00005 -0.00001 -0.00002 -0.00002 2.62479 R9 2.59281 0.00004 0.00005 0.00007 0.00012 2.59292 R10 2.60071 0.00006 0.00000 0.00003 0.00003 2.60074 R11 2.58821 -0.00000 -0.00000 -0.00000 -0.00001 2.58820 R12 2.64650 -0.00001 -0.00001 -0.00001 -0.00002 2.64648 R13 2.04422 0.00000 -0.00000 0.00000 0.00000 2.04423 R14 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R15 2.71198 -0.00001 -0.00002 -0.00001 -0.00004 2.71194 R16 2.70757 0.00000 -0.00003 -0.00002 -0.00004 2.70752 R17 2.06915 0.00000 0.00000 0.00000 0.00001 2.06916 R18 2.05863 0.00000 0.00001 0.00001 0.00002 2.05865 A1 2.17316 0.00017 0.00000 -0.00007 -0.00007 2.17310 A2 2.09602 0.00020 0.00004 -0.00001 0.00003 2.09605 A3 2.01080 0.00020 -0.00004 0.00009 0.00005 2.01085 A4 2.08982 0.00000 -0.00004 0.00006 0.00001 2.08984 A5 2.07652 -0.00001 0.00007 -0.00007 0.00000 2.07652 A6 2.11072 0.00025 -0.00003 0.00001 -0.00001 2.11071 A7 2.03836 -0.00012 -0.00000 -0.00002 -0.00003 2.03834 A8 2.11765 0.00006 -0.00004 -0.00001 -0.00005 2.11760 A9 2.12691 0.00006 0.00004 0.00004 0.00008 2.12699 A10 2.13032 -0.00000 0.00002 0.00004 0.00006 2.13038 A11 2.23886 0.00000 -0.00001 -0.00003 -0.00004 2.23882 A12 1.91375 -0.00000 -0.00001 -0.00001 -0.00002 1.91373 A13 2.12928 0.00004 -0.00001 -0.00002 -0.00003 2.12925 A14 1.91537 -0.00002 0.00001 0.00002 0.00003 1.91540 A15 2.23850 -0.00003 -0.00000 -0.00000 -0.00000 2.23849 A16 2.03738 -0.00000 -0.00001 0.00001 -0.00000 2.03737 A17 2.12017 -0.00000 0.00002 -0.00009 -0.00006 2.12011 A18 2.12554 0.00001 -0.00002 0.00008 0.00006 2.12561 A19 2.11826 -0.00011 0.00002 -0.00001 0.00001 2.11827 A20 2.08645 0.00006 -0.00003 0.00002 -0.00001 2.08643 A21 2.07836 0.00005 0.00001 -0.00001 -0.00000 2.07836 A22 1.84570 0.00001 0.00002 -0.00003 -0.00001 1.84569 A23 1.87649 0.00001 0.00002 0.00005 0.00007 1.87656 A24 1.90731 0.00003 -0.00000 -0.00000 -0.00000 1.90731 A25 1.90878 -0.00003 0.00001 -0.00000 0.00001 1.90879 A26 1.91078 0.00001 -0.00000 -0.00001 -0.00001 1.91076 A27 1.90995 -0.00002 0.00001 0.00000 0.00001 1.90996 A28 1.94910 -0.00000 -0.00004 -0.00003 -0.00007 1.94902 A29 1.84614 -0.00002 0.00001 -0.00004 -0.00002 1.84612 D1 -1.09955 0.00886 0.00000 0.00000 0.00000 -1.09955 D2 2.15961 0.00654 -0.00001 0.00000 -0.00001 2.15959 D3 2.12828 0.00116 -0.00005 -0.00016 -0.00021 2.12807 D4 -0.89574 -0.00116 -0.00006 -0.00017 -0.00023 -0.89597 D5 -3.06854 -0.00126 -0.00004 0.00023 0.00019 -3.06835 D6 0.09697 -0.00142 -0.00006 0.00011 0.00005 0.09702 D7 -0.04687 0.00109 -0.00003 0.00023 0.00020 -0.04667 D8 3.11865 0.00093 -0.00005 0.00011 0.00006 3.11871 D9 3.09802 0.00122 0.00005 -0.00010 -0.00005 3.09797 D10 -0.06054 0.00138 0.00005 -0.00012 -0.00007 -0.06061 D11 0.07545 -0.00111 0.00004 -0.00011 -0.00007 0.07538 D12 -3.08311 -0.00095 0.00005 -0.00013 -0.00008 -3.08319 D13 0.00190 -0.00048 -0.00001 -0.00020 -0.00021 0.00169 D14 -3.11291 -0.00034 -0.00003 -0.00018 -0.00022 -3.11312 D15 3.11943 -0.00032 0.00000 -0.00007 -0.00007 3.11936 D16 0.00462 -0.00018 -0.00002 -0.00006 -0.00008 0.00455 D17 0.01662 -0.00016 0.00005 0.00003 0.00008 0.01670 D18 -3.11564 0.00005 -0.00002 0.00005 0.00003 -3.11561 D19 3.13589 -0.00027 0.00007 0.00002 0.00008 3.13597 D20 0.00362 -0.00006 0.00000 0.00003 0.00004 0.00366 D21 -3.03539 -0.00005 -0.00011 -0.00006 -0.00016 -3.03555 D22 0.13031 0.00007 -0.00013 -0.00004 -0.00017 0.13014 D23 0.00967 0.00018 -0.00004 0.00010 0.00007 0.00973 D24 3.13661 0.00034 -0.00001 0.00001 -0.00001 3.13661 D25 3.14008 -0.00007 0.00004 0.00008 0.00012 3.14020 D26 -0.01616 0.00009 0.00006 -0.00001 0.00005 -0.01611 D27 -0.13568 0.00002 0.00012 -0.00001 0.00011 -0.13557 D28 3.01598 0.00024 0.00006 0.00001 0.00006 3.01605 D29 -0.05488 0.00045 -0.00001 -0.00006 -0.00007 -0.05495 D30 3.10360 0.00030 -0.00001 -0.00004 -0.00005 3.10355 D31 3.10141 0.00029 -0.00003 0.00004 0.00001 3.10141 D32 -0.02330 0.00014 -0.00004 0.00006 0.00002 -0.02328 D33 0.21386 0.00003 -0.00020 -0.00001 -0.00021 0.21365 D34 -1.85857 -0.00000 -0.00021 -0.00003 -0.00023 -1.85880 D35 2.28611 0.00000 -0.00017 0.00002 -0.00015 2.28596 D36 -0.21168 -0.00006 0.00020 0.00003 0.00023 -0.21145 D37 1.85851 -0.00002 0.00021 0.00005 0.00026 1.85878 D38 -2.28318 -0.00003 0.00017 0.00001 0.00017 -2.28301 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.567301D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2068 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4918 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1106 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4072 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3934 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3733 -DE/DX = 0.0 ! ! R7 R(4,16) 1.082 -DE/DX = 0.0 ! ! R8 R(5,6) 1.389 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3721 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3762 -DE/DX = 0.0001 ! ! R11 R(6,11) 1.3696 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4005 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0839 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4351 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4328 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0894 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.513 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.0933 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 115.2101 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.7381 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.9756 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9354 -DE/DX = 0.0002 ! ! A7 A(3,4,5) 116.7897 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.3324 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 121.8632 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 122.0584 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.2774 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6497 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.9986 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.7425 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.2563 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.733 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4767 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.7848 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.3672 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.5446 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.0812 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.7509 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5149 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.2808 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3652 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.4794 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4319 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.675 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.7761 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -62.9999 -DE/DX = 0.0089 ! ! D2 D(1,2,3,8) 123.7363 -DE/DX = 0.0065 ! ! D3 D(17,2,3,4) 121.9416 -DE/DX = 0.0012 ! ! D4 D(17,2,3,8) -51.3223 -DE/DX = -0.0012 ! ! D5 D(2,3,4,5) -175.8146 -DE/DX = -0.0013 ! ! D6 D(2,3,4,16) 5.5561 -DE/DX = -0.0014 ! ! D7 D(8,3,4,5) -2.6855 -DE/DX = 0.0011 ! ! D8 D(8,3,4,16) 178.6852 -DE/DX = 0.0009 ! ! D9 D(2,3,8,7) 177.5036 -DE/DX = 0.0012 ! ! D10 D(2,3,8,9) -3.4685 -DE/DX = 0.0014 ! ! D11 D(4,3,8,7) 4.323 -DE/DX = -0.0011 ! ! D12 D(4,3,8,9) -176.6491 -DE/DX = -0.001 ! ! D13 D(3,4,5,6) 0.1087 -DE/DX = -0.0005 ! ! D14 D(3,4,5,13) -178.3565 -DE/DX = -0.0003 ! ! D15 D(16,4,5,6) 178.7301 -DE/DX = -0.0003 ! ! D16 D(16,4,5,13) 0.2649 -DE/DX = -0.0002 ! ! D17 D(4,5,6,7) 0.9523 -DE/DX = -0.0002 ! ! D18 D(4,5,6,11) -178.5132 -DE/DX = 0.0001 ! ! D19 D(13,5,6,7) 179.673 -DE/DX = -0.0003 ! ! D20 D(13,5,6,11) 0.2075 -DE/DX = -0.0001 ! ! D21 D(4,5,13,12) -173.915 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 7.4661 -DE/DX = 0.0001 ! ! D23 D(5,6,7,8) 0.5539 -DE/DX = 0.0002 ! ! D24 D(5,6,7,10) 179.7147 -DE/DX = 0.0003 ! ! D25 D(11,6,7,8) 179.9133 -DE/DX = -0.0001 ! ! D26 D(11,6,7,10) -0.9259 -DE/DX = 0.0001 ! ! D27 D(5,6,11,12) -7.7741 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 172.8032 -DE/DX = 0.0002 ! ! D29 D(6,7,8,3) -3.1446 -DE/DX = 0.0005 ! ! D30 D(6,7,8,9) 177.8231 -DE/DX = 0.0003 ! ! D31 D(10,7,8,3) 177.6974 -DE/DX = 0.0003 ! ! D32 D(10,7,8,9) -1.3349 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 12.2532 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -106.488 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 130.9844 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -12.1285 -DE/DX = -0.0001 ! ! D37 D(14,12,13,5) 106.485 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -130.8169 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01385923 RMS(Int)= 0.01111696 Iteration 2 RMS(Cart)= 0.00043744 RMS(Int)= 0.01110762 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.01110762 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01110762 Iteration 1 RMS(Cart)= 0.00582199 RMS(Int)= 0.00472104 Iteration 2 RMS(Cart)= 0.00246518 RMS(Int)= 0.00526594 Iteration 3 RMS(Cart)= 0.00104627 RMS(Int)= 0.00577463 Iteration 4 RMS(Cart)= 0.00044456 RMS(Int)= 0.00602758 Iteration 5 RMS(Cart)= 0.00018898 RMS(Int)= 0.00614079 Iteration 6 RMS(Cart)= 0.00008036 RMS(Int)= 0.00618989 Iteration 7 RMS(Cart)= 0.00003417 RMS(Int)= 0.00621093 Iteration 8 RMS(Cart)= 0.00001453 RMS(Int)= 0.00621991 Iteration 9 RMS(Cart)= 0.00000618 RMS(Int)= 0.00622373 Iteration 10 RMS(Cart)= 0.00000263 RMS(Int)= 0.00622536 Iteration 11 RMS(Cart)= 0.00000112 RMS(Int)= 0.00622605 Iteration 12 RMS(Cart)= 0.00000048 RMS(Int)= 0.00622635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.363427 1.054582 0.577918 2 6 0 -0.015775 0.089867 1.215079 3 6 0 1.199138 0.040065 2.079317 4 6 0 2.453200 0.381261 1.540708 5 6 0 3.537653 0.254535 2.373768 6 6 0 3.411515 -0.180371 3.687263 7 6 0 2.193742 -0.525958 4.228277 8 6 0 1.080388 -0.433948 3.383834 9 1 0 0.107007 -0.725998 3.760639 10 1 0 2.105775 -0.862611 5.252547 11 8 0 4.639249 -0.179972 4.294284 12 6 0 5.588157 0.099655 3.254674 13 8 0 4.852700 0.541193 2.106978 14 1 0 6.135292 -0.816141 3.007922 15 1 0 6.258896 0.893084 3.582321 16 1 0 2.550789 0.744226 0.526071 17 1 0 -0.585941 -0.860490 1.143684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207274 0.000000 3 C 2.392708 1.491778 0.000000 4 C 3.051838 2.507346 1.406836 0.000000 5 C 4.368475 3.741193 2.366717 1.373348 0.000000 6 C 5.044137 4.234506 2.743847 2.416918 1.389360 7 C 4.728884 3.786895 2.434677 2.848402 2.419601 8 C 3.489052 2.485851 1.393037 2.438502 2.744520 9 H 3.677157 2.675928 2.146263 3.414490 3.828079 10 H 5.623588 4.659328 3.421433 3.930098 3.403770 11 O 6.353131 5.587805 4.097422 3.560333 2.256256 12 C 6.595321 5.963564 4.544062 3.583983 2.237085 13 O 5.459815 4.970033 3.687874 2.470595 1.372115 14 H 7.185950 6.470762 5.095196 4.140566 2.880317 15 H 7.273767 6.754294 5.346758 4.348961 3.045244 16 H 2.931154 2.736817 2.176092 1.082015 2.151205 17 H 2.009254 1.110569 2.207467 3.306955 4.445268 6 7 8 9 10 6 C 0.000000 7 C 1.376625 0.000000 8 C 2.364428 1.400396 0.000000 9 H 3.350055 2.147828 1.083858 0.000000 10 H 2.149540 1.081758 2.174226 2.497904 0.000000 11 O 1.369601 2.470742 3.682243 4.596101 2.793341 12 C 2.236810 3.586272 4.541078 5.566032 4.128491 13 O 2.257204 3.564937 4.100195 5.182854 4.405776 14 H 2.878310 4.136338 5.083250 6.075766 4.612755 15 H 3.044815 4.353896 5.349519 6.363880 4.808381 16 H 3.404242 3.930290 3.423007 4.312315 5.011939 17 H 4.786649 4.165725 2.824334 2.710483 4.912035 11 12 13 14 15 11 O 0.000000 12 C 1.435063 0.000000 13 O 2.312995 1.432849 0.000000 14 H 2.073061 1.094955 2.073427 0.000000 15 H 2.069202 1.089391 2.068296 1.807391 0.000000 16 H 4.406273 4.133564 2.799873 4.630658 4.807586 17 H 6.139381 6.595274 5.698374 6.975121 7.474875 16 17 16 H 0.000000 17 H 3.577098 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9752452 0.7287516 0.5958342 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.5467416453 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.08D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.025921 -0.016330 -0.024881 Rot= 0.999997 0.001634 0.001882 0.000372 Ang= 0.29 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(RB3LYP) = -534.257260171 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002112578 -0.000813027 -0.002148134 2 6 0.002268936 0.001222196 -0.001824318 3 6 -0.001634748 -0.006219404 -0.002205886 4 6 -0.000225194 0.005681254 0.001426251 5 6 -0.000413216 -0.000016511 -0.000333536 6 6 0.000025395 0.000095228 0.000306398 7 6 -0.000033473 -0.000087584 0.000256260 8 6 0.001332902 -0.001147445 0.000242932 9 1 0.000020162 -0.000050063 -0.000110110 10 1 0.000111388 0.000002056 0.000020693 11 8 -0.000358175 -0.000176240 -0.000104668 12 6 0.000036918 0.000199187 -0.000139305 13 8 0.000019221 -0.000138088 0.000129124 14 1 -0.000057409 -0.000012244 0.000035929 15 1 0.000011840 -0.000015928 -0.000019749 16 1 -0.000293496 -0.000080655 0.000046398 17 1 -0.002923629 0.001557269 0.004421721 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219404 RMS 0.001625901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006001036 RMS 0.001012557 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 35 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00137 0.01279 0.01695 0.01921 0.02111 Eigenvalues --- 0.02145 0.02206 0.02433 0.02754 0.02971 Eigenvalues --- 0.04347 0.08695 0.09756 0.09825 0.11449 Eigenvalues --- 0.12305 0.13452 0.15222 0.16490 0.17211 Eigenvalues --- 0.19123 0.20885 0.22259 0.22717 0.23453 Eigenvalues --- 0.26705 0.30280 0.30762 0.31630 0.32288 Eigenvalues --- 0.34609 0.35072 0.35533 0.35716 0.35823 Eigenvalues --- 0.36991 0.39195 0.41062 0.42843 0.46182 Eigenvalues --- 0.48245 0.49023 0.51783 0.928131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61552315D-03 EMin= 1.37380888D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03074116 RMS(Int)= 0.00223197 Iteration 2 RMS(Cart)= 0.00207321 RMS(Int)= 0.00054289 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00054287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054287 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000813 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28142 -0.00012 0.00000 0.00135 0.00135 2.28276 R2 2.81905 -0.00138 0.00000 -0.00915 -0.00915 2.80990 R3 2.09867 -0.00012 0.00000 -0.00043 -0.00043 2.09824 R4 2.65854 -0.00002 0.00000 0.00202 0.00204 2.66057 R5 2.63246 0.00065 0.00000 0.00228 0.00230 2.63476 R6 2.59525 -0.00034 0.00000 -0.00167 -0.00167 2.59358 R7 2.04471 -0.00010 0.00000 -0.00024 -0.00024 2.04447 R8 2.62551 0.00024 0.00000 0.00089 0.00088 2.62639 R9 2.59292 -0.00005 0.00000 0.00013 0.00013 2.59306 R10 2.60145 -0.00026 0.00000 0.00054 0.00052 2.60197 R11 2.58817 -0.00034 0.00000 -0.00254 -0.00254 2.58563 R12 2.64636 -0.00008 0.00000 -0.00141 -0.00142 2.64495 R13 2.04423 0.00001 0.00000 -0.00004 -0.00004 2.04418 R14 2.04819 -0.00004 0.00000 0.00022 0.00022 2.04842 R15 2.71188 0.00005 0.00000 0.00173 0.00173 2.71361 R16 2.70769 -0.00013 0.00000 -0.00104 -0.00104 2.70665 R17 2.06917 -0.00003 0.00000 -0.00036 -0.00036 2.06881 R18 2.05865 -0.00001 0.00000 -0.00000 -0.00000 2.05865 A1 2.17360 -0.00070 0.00000 0.00322 0.00035 2.17395 A2 2.09675 0.00049 0.00000 0.00464 0.00175 2.09850 A3 2.01174 0.00031 0.00000 -0.00169 -0.00457 2.00717 A4 2.08986 -0.00108 0.00000 0.00232 0.00206 2.09192 A5 2.07654 0.00146 0.00000 -0.00201 -0.00226 2.07427 A6 2.11418 -0.00028 0.00000 -0.00301 -0.00320 2.11098 A7 2.03675 -0.00002 0.00000 0.00110 0.00113 2.03788 A8 2.11854 -0.00028 0.00000 -0.00452 -0.00454 2.11401 A9 2.12769 0.00030 0.00000 0.00339 0.00337 2.13106 A10 2.13018 0.00018 0.00000 -0.00020 -0.00021 2.12997 A11 2.23900 -0.00008 0.00000 0.00092 0.00092 2.23992 A12 1.91371 -0.00010 0.00000 -0.00062 -0.00062 1.91308 A13 2.12991 0.00012 0.00000 0.00067 0.00063 2.13054 A14 1.91509 0.00003 0.00000 0.00079 0.00079 1.91588 A15 2.23810 -0.00015 0.00000 -0.00136 -0.00135 2.23675 A16 2.03735 -0.00027 0.00000 -0.00135 -0.00137 2.03598 A17 2.12020 0.00002 0.00000 -0.00092 -0.00092 2.11928 A18 2.12557 0.00025 0.00000 0.00220 0.00220 2.12777 A19 2.11679 0.00028 0.00000 0.00193 0.00195 2.11874 A20 2.08726 -0.00022 0.00000 -0.00244 -0.00245 2.08481 A21 2.07905 -0.00006 0.00000 0.00048 0.00046 2.07951 A22 1.84597 0.00004 0.00000 0.00050 0.00050 1.84647 A23 1.87644 -0.00000 0.00000 -0.00004 -0.00005 1.87639 A24 1.90783 -0.00006 0.00000 -0.00160 -0.00160 1.90624 A25 1.90832 0.00003 0.00000 0.00012 0.00012 1.90844 A26 1.91103 0.00001 0.00000 0.00067 0.00067 1.91170 A27 1.90975 0.00001 0.00000 0.00052 0.00052 1.91027 A28 1.94902 0.00001 0.00000 0.00032 0.00032 1.94934 A29 1.84607 0.00004 0.00000 0.00101 0.00100 1.84707 D1 -0.94248 0.00367 0.00000 0.00000 0.00001 -0.94247 D2 2.27568 0.00213 0.00000 0.03977 0.03983 2.31550 D3 2.14856 0.00600 0.00000 0.14159 0.14144 2.29001 D4 -0.91647 0.00446 0.00000 0.18135 0.18127 -0.73520 D5 -3.09076 -0.00089 0.00000 0.02096 0.02101 -3.06975 D6 0.07181 -0.00103 0.00000 0.02258 0.02262 0.09444 D7 -0.02742 0.00076 0.00000 -0.01964 -0.01962 -0.04704 D8 3.13515 0.00062 0.00000 -0.01801 -0.01801 3.11715 D9 3.11965 0.00080 0.00000 -0.01682 -0.01676 3.10289 D10 -0.03614 0.00094 0.00000 -0.01959 -0.01955 -0.05569 D11 0.05573 -0.00073 0.00000 0.02328 0.02327 0.07900 D12 -3.10006 -0.00059 0.00000 0.02050 0.02048 -3.07958 D13 -0.00670 -0.00036 0.00000 0.00638 0.00641 -0.00029 D14 -3.11912 -0.00027 0.00000 0.00152 0.00153 -3.11759 D15 3.11380 -0.00023 0.00000 0.00464 0.00467 3.11847 D16 0.00138 -0.00014 0.00000 -0.00022 -0.00020 0.00117 D17 0.01392 -0.00007 0.00000 0.00405 0.00405 0.01797 D18 -3.11466 0.00003 0.00000 -0.00304 -0.00305 -3.11771 D19 3.13120 -0.00014 0.00000 0.00812 0.00813 3.13933 D20 0.00262 -0.00005 0.00000 0.00103 0.00103 0.00365 D21 -3.03639 -0.00004 0.00000 -0.00027 -0.00026 -3.03665 D22 0.13146 0.00003 0.00000 -0.00464 -0.00465 0.12681 D23 0.01287 0.00012 0.00000 -0.00128 -0.00129 0.01158 D24 -3.14056 0.00019 0.00000 -0.00810 -0.00811 3.13451 D25 3.13887 0.00001 0.00000 0.00724 0.00723 -3.13709 D26 -0.01457 0.00008 0.00000 0.00042 0.00042 -0.01415 D27 -0.13531 0.00005 0.00000 0.00320 0.00320 -0.13211 D28 3.02033 0.00015 0.00000 -0.00447 -0.00448 3.01585 D29 -0.04691 0.00028 0.00000 -0.01222 -0.01223 -0.05915 D30 3.10881 0.00013 0.00000 -0.00944 -0.00943 3.09938 D31 3.10656 0.00021 0.00000 -0.00535 -0.00536 3.10120 D32 -0.02090 0.00007 0.00000 -0.00256 -0.00256 -0.02345 D33 0.21422 -0.00002 0.00000 -0.00605 -0.00605 0.20817 D34 -1.85878 -0.00000 0.00000 -0.00594 -0.00594 -1.86471 D35 2.28595 0.00000 0.00000 -0.00539 -0.00539 2.28056 D36 -0.21259 -0.00000 0.00000 0.00664 0.00665 -0.20594 D37 1.85835 -0.00006 0.00000 0.00508 0.00508 1.86342 D38 -2.28341 -0.00004 0.00000 0.00624 0.00624 -2.27716 Item Value Threshold Converged? Maximum Force 0.005522 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.210997 0.001800 NO RMS Displacement 0.030586 0.001200 NO Predicted change in Energy=-8.555625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.350613 1.029965 0.539708 2 6 0 -0.002451 0.079930 1.199594 3 6 0 1.202504 0.053939 2.070446 4 6 0 2.460967 0.389919 1.536021 5 6 0 3.541788 0.261023 2.372006 6 6 0 3.410834 -0.178569 3.683960 7 6 0 2.191977 -0.531279 4.218604 8 6 0 1.083499 -0.439660 3.368962 9 1 0 0.110326 -0.745044 3.735946 10 1 0 2.102974 -0.878292 5.239297 11 8 0 4.635180 -0.183742 4.294757 12 6 0 5.589284 0.101782 3.260254 13 8 0 4.858739 0.544019 2.110380 14 1 0 6.139409 -0.812417 3.015067 15 1 0 6.256349 0.895884 3.593717 16 1 0 2.558991 0.751953 0.521228 17 1 0 -0.641402 -0.826433 1.255339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207987 0.000000 3 C 2.389133 1.486935 0.000000 4 C 3.050783 2.505535 1.407914 0.000000 5 C 4.370283 3.737509 2.367714 1.372464 0.000000 6 C 5.049293 4.229587 2.744851 2.416416 1.389824 7 C 4.736721 3.781999 2.436416 2.849072 2.420673 8 C 3.495876 2.481011 1.394254 2.438296 2.743731 9 H 3.684977 2.669528 2.145953 3.413696 3.827196 10 H 5.634507 4.655126 3.423670 3.930746 3.404347 11 O 6.358585 5.581861 4.097233 3.559061 2.256168 12 C 6.598884 5.959387 4.545523 3.583625 2.237540 13 O 5.462646 4.967502 3.689150 2.470414 1.372186 14 H 7.186247 6.466426 5.100580 4.142960 2.883303 15 H 7.279897 6.750569 5.345145 4.346843 3.043759 16 H 2.922914 2.733639 2.174249 1.081889 2.152274 17 H 2.010696 1.110342 2.199873 3.344097 4.464144 6 7 8 9 10 6 C 0.000000 7 C 1.376903 0.000000 8 C 2.363023 1.399646 0.000000 9 H 3.349171 2.147540 1.083976 0.000000 10 H 2.149228 1.081736 2.174829 2.499693 0.000000 11 O 1.368256 2.468972 3.679270 4.593651 2.790452 12 C 2.236911 3.586209 4.539502 5.564385 4.126925 13 O 2.257147 3.565458 4.099278 5.181850 4.405374 14 H 2.879983 4.136394 5.081969 6.072400 4.609158 15 H 3.042951 4.352746 5.347202 6.362898 4.806886 16 H 3.405052 3.930900 3.421492 4.309451 5.012567 17 H 4.768494 4.110486 2.755408 2.593285 4.837996 11 12 13 14 15 11 O 0.000000 12 C 1.435979 0.000000 13 O 2.313248 1.432299 0.000000 14 H 2.072569 1.094766 2.073281 0.000000 15 H 2.070082 1.089391 2.068191 1.807430 0.000000 16 H 4.407449 4.136141 2.803120 4.635286 4.809508 17 H 6.123188 6.610803 5.732432 7.005443 7.484207 16 17 16 H 0.000000 17 H 3.643177 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9789394 0.7290679 0.5953504 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6457121677 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.07D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.026596 -0.017874 -0.032223 Rot= 0.999997 0.000714 0.002031 -0.000795 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.258090844 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004655655 -0.002967946 -0.006820737 2 6 -0.007128594 0.007589448 0.010581309 3 6 0.003439384 -0.011417115 -0.005373299 4 6 -0.000919504 0.006715844 0.001767104 5 6 -0.000207816 0.000095963 -0.000156172 6 6 -0.000177350 -0.000035737 0.000181382 7 6 0.000238496 -0.000011336 -0.000010812 8 6 0.000180461 -0.000031421 -0.000063917 9 1 0.000006830 -0.000004526 -0.000055097 10 1 -0.000041797 0.000002997 -0.000007536 11 8 0.000089191 0.000027343 -0.000128604 12 6 -0.000070308 0.000027232 0.000027141 13 8 0.000051382 -0.000037197 0.000078965 14 1 0.000031116 -0.000003737 -0.000013131 15 1 0.000008797 -0.000001582 0.000022525 16 1 -0.000001205 -0.000018568 -0.000025435 17 1 -0.000154738 0.000070337 -0.000003687 ------------------------------------------------------------------- Cartesian Forces: Max 0.011417115 RMS 0.003186447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009470708 RMS 0.001356740 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 35 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.31D-04 DEPred=-8.56D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.6449D+00 7.2725D-01 Trust test= 9.71D-01 RLast= 2.42D-01 DXMaxT set to 9.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.01332 0.01696 0.01921 0.02112 Eigenvalues --- 0.02144 0.02206 0.02432 0.02744 0.02975 Eigenvalues --- 0.04435 0.08695 0.09754 0.09823 0.11446 Eigenvalues --- 0.12306 0.13436 0.15215 0.16491 0.17126 Eigenvalues --- 0.19071 0.20859 0.22255 0.22704 0.23458 Eigenvalues --- 0.26723 0.30279 0.30766 0.31632 0.32292 Eigenvalues --- 0.34609 0.35072 0.35533 0.35716 0.35823 Eigenvalues --- 0.36991 0.39198 0.41057 0.42840 0.46175 Eigenvalues --- 0.48244 0.49021 0.51778 0.928171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.36313537D-06 EMin= 1.37424948D-03 Quartic linear search produced a step of 0.02173. Iteration 1 RMS(Cart)= 0.00392782 RMS(Int)= 0.00001685 Iteration 2 RMS(Cart)= 0.00001425 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001234 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28276 0.00005 0.00003 0.00007 0.00010 2.28287 R2 2.80990 0.00001 -0.00020 -0.00010 -0.00030 2.80960 R3 2.09824 0.00003 -0.00001 0.00014 0.00013 2.09837 R4 2.66057 -0.00000 0.00004 0.00046 0.00050 2.66107 R5 2.63476 -0.00011 0.00005 -0.00036 -0.00031 2.63445 R6 2.59358 -0.00014 -0.00004 -0.00046 -0.00050 2.59308 R7 2.04447 0.00002 -0.00001 0.00005 0.00004 2.04452 R8 2.62639 0.00011 0.00002 0.00016 0.00018 2.62657 R9 2.59306 0.00005 0.00000 0.00005 0.00006 2.59311 R10 2.60197 -0.00011 0.00001 -0.00039 -0.00038 2.60159 R11 2.58563 0.00003 -0.00006 -0.00012 -0.00018 2.58545 R12 2.64495 0.00007 -0.00003 0.00026 0.00023 2.64518 R13 2.04418 -0.00000 -0.00000 -0.00003 -0.00003 2.04415 R14 2.04842 -0.00002 0.00000 -0.00003 -0.00002 2.04839 R15 2.71361 -0.00009 0.00004 -0.00034 -0.00030 2.71331 R16 2.70665 -0.00004 -0.00002 -0.00008 -0.00011 2.70655 R17 2.06881 0.00002 -0.00001 -0.00006 -0.00007 2.06873 R18 2.05865 0.00001 -0.00000 0.00029 0.00029 2.05894 A1 2.17395 0.00039 0.00001 0.00074 0.00069 2.17463 A2 2.09850 -0.00001 0.00004 -0.00118 -0.00120 2.09730 A3 2.00717 0.00026 -0.00010 0.00048 0.00032 2.00749 A4 2.09192 -0.00018 0.00004 -0.00117 -0.00113 2.09080 A5 2.07427 0.00029 -0.00005 0.00154 0.00148 2.07575 A6 2.11098 0.00015 -0.00007 -0.00055 -0.00063 2.11036 A7 2.03788 -0.00008 0.00002 0.00017 0.00019 2.03807 A8 2.11401 0.00004 -0.00010 -0.00017 -0.00027 2.11374 A9 2.13106 0.00004 0.00007 -0.00003 0.00005 2.13111 A10 2.12997 0.00003 -0.00000 0.00015 0.00014 2.13012 A11 2.23992 0.00002 0.00002 -0.00011 -0.00008 2.23984 A12 1.91308 -0.00005 -0.00001 -0.00001 -0.00003 1.91305 A13 2.13054 0.00002 0.00001 -0.00016 -0.00015 2.13039 A14 1.91588 -0.00006 0.00002 -0.00002 -0.00001 1.91587 A15 2.23675 0.00004 -0.00003 0.00019 0.00016 2.23691 A16 2.03598 -0.00002 -0.00003 -0.00004 -0.00007 2.03591 A17 2.11928 0.00006 -0.00002 0.00052 0.00050 2.11978 A18 2.12777 -0.00003 0.00005 -0.00047 -0.00042 2.12735 A19 2.11874 -0.00003 0.00004 0.00034 0.00039 2.11913 A20 2.08481 -0.00002 -0.00005 -0.00035 -0.00041 2.08440 A21 2.07951 0.00006 0.00001 0.00001 0.00002 2.07953 A22 1.84647 0.00008 0.00001 0.00108 0.00108 1.84755 A23 1.87639 -0.00003 -0.00000 0.00025 0.00024 1.87663 A24 1.90624 0.00005 -0.00003 0.00038 0.00035 1.90659 A25 1.90844 -0.00004 0.00000 -0.00020 -0.00019 1.90825 A26 1.91170 0.00001 0.00001 0.00004 0.00006 1.91176 A27 1.91027 0.00002 0.00001 0.00010 0.00012 1.91039 A28 1.94934 -0.00001 0.00001 -0.00055 -0.00054 1.94880 A29 1.84707 0.00005 0.00002 0.00092 0.00093 1.84800 D1 -0.94247 0.00947 0.00000 0.00000 -0.00000 -0.94248 D2 2.31550 0.00702 0.00087 0.00180 0.00266 2.31817 D3 2.29001 0.00133 0.00307 -0.00051 0.00256 2.29256 D4 -0.73520 -0.00112 0.00394 0.00128 0.00522 -0.72998 D5 -3.06975 -0.00142 0.00046 -0.00180 -0.00135 -3.07110 D6 0.09444 -0.00154 0.00049 -0.00030 0.00019 0.09463 D7 -0.04704 0.00109 -0.00043 -0.00350 -0.00392 -0.05096 D8 3.11715 0.00097 -0.00039 -0.00199 -0.00238 3.11477 D9 3.10289 0.00131 -0.00036 0.00012 -0.00024 3.10265 D10 -0.05569 0.00148 -0.00042 0.00004 -0.00039 -0.05608 D11 0.07900 -0.00114 0.00051 0.00198 0.00249 0.08148 D12 -3.07958 -0.00097 0.00045 0.00190 0.00234 -3.07724 D13 -0.00029 -0.00046 0.00014 0.00256 0.00270 0.00241 D14 -3.11759 -0.00031 0.00003 0.00081 0.00084 -3.11675 D15 3.11847 -0.00033 0.00010 0.00104 0.00114 3.11961 D16 0.00117 -0.00019 -0.00000 -0.00071 -0.00072 0.00045 D17 0.01797 -0.00017 0.00009 -0.00002 0.00007 0.01804 D18 -3.11771 0.00005 -0.00007 -0.00149 -0.00156 -3.11927 D19 3.13933 -0.00028 0.00018 0.00144 0.00162 3.14095 D20 0.00365 -0.00007 0.00002 -0.00003 -0.00001 0.00364 D21 -3.03665 -0.00005 -0.00001 -0.00393 -0.00394 -3.04059 D22 0.12681 0.00008 -0.00010 -0.00551 -0.00562 0.12120 D23 0.01158 0.00015 -0.00003 -0.00161 -0.00164 0.00994 D24 3.13451 0.00035 -0.00018 -0.00094 -0.00112 3.13339 D25 -3.13709 -0.00010 0.00016 0.00015 0.00031 -3.13678 D26 -0.01415 0.00009 0.00001 0.00082 0.00083 -0.01333 D27 -0.13211 0.00003 0.00007 0.00553 0.00560 -0.12651 D28 3.01585 0.00026 -0.00010 0.00394 0.00384 3.01970 D29 -0.05915 0.00050 -0.00027 0.00060 0.00033 -0.05881 D30 3.09938 0.00033 -0.00020 0.00069 0.00048 3.09986 D31 3.10120 0.00030 -0.00012 -0.00008 -0.00020 3.10100 D32 -0.02345 0.00013 -0.00006 0.00000 -0.00005 -0.02351 D33 0.20817 0.00002 -0.00013 -0.00887 -0.00901 0.19916 D34 -1.86471 -0.00001 -0.00013 -0.00928 -0.00941 -1.87412 D35 2.28056 0.00000 -0.00012 -0.00872 -0.00884 2.27172 D36 -0.20594 -0.00006 0.00014 0.00887 0.00901 -0.19693 D37 1.86342 -0.00001 0.00011 0.00949 0.00960 1.87302 D38 -2.27716 -0.00001 0.00014 0.00890 0.00904 -2.26812 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.015181 0.001800 NO RMS Displacement 0.003927 0.001200 NO Predicted change in Energy=-2.018524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.348515 1.032325 0.538083 2 6 0 -0.002574 0.082581 1.199652 3 6 0 1.201693 0.054483 2.071120 4 6 0 2.460912 0.386771 1.535466 5 6 0 3.541609 0.258150 2.371220 6 6 0 3.410935 -0.180759 3.683532 7 6 0 2.192274 -0.533022 4.218404 8 6 0 1.083380 -0.439754 3.369279 9 1 0 0.110070 -0.744319 3.736548 10 1 0 2.102951 -0.880521 5.238885 11 8 0 4.635652 -0.187644 4.293360 12 6 0 5.589778 0.103400 3.260638 13 8 0 4.858848 0.538956 2.108531 14 1 0 6.147442 -0.806806 3.017816 15 1 0 6.250506 0.902696 3.594805 16 1 0 2.558964 0.747290 0.520111 17 1 0 -0.645568 -0.820848 1.257835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208041 0.000000 3 C 2.389461 1.486777 0.000000 4 C 3.050310 2.504808 1.408180 0.000000 5 C 4.369531 3.736928 2.367857 1.372201 0.000000 6 C 5.049643 4.229782 2.745171 2.416366 1.389921 7 C 4.738215 3.782749 2.436645 2.848919 2.420484 8 C 3.497573 2.481817 1.394090 2.437952 2.743370 9 H 3.687403 2.670635 2.145547 3.413294 3.826816 10 H 5.636151 4.655771 3.423628 3.930582 3.404381 11 O 6.358643 5.581862 4.097443 3.558851 2.256165 12 C 6.598374 5.960076 4.546717 3.584177 2.238305 13 O 5.461351 4.966666 3.689295 2.470155 1.372216 14 H 7.192283 6.474522 5.108667 4.148795 2.888353 15 H 7.273749 6.746137 5.341497 4.343740 3.041500 16 H 2.921472 2.732232 2.174349 1.081912 2.152082 17 H 2.010108 1.110410 2.200003 3.344494 4.465010 6 7 8 9 10 6 C 0.000000 7 C 1.376703 0.000000 8 C 2.362910 1.399770 0.000000 9 H 3.349047 2.147651 1.083964 0.000000 10 H 2.149328 1.081719 2.174678 2.499428 0.000000 11 O 1.368162 2.468805 3.679146 4.593562 2.790819 12 C 2.237620 3.586834 4.540313 5.565278 4.127896 13 O 2.257227 3.565293 4.098966 5.181518 4.405565 14 H 2.885062 4.142430 5.089497 6.080324 4.614812 15 H 3.040544 4.349644 5.343428 6.359064 4.804693 16 H 3.405050 3.930780 3.421138 4.308995 5.012439 17 H 4.769585 4.111102 2.755484 2.592463 4.838045 11 12 13 14 15 11 O 0.000000 12 C 1.435819 0.000000 13 O 2.313275 1.432243 0.000000 14 H 2.072652 1.094727 2.073246 0.000000 15 H 2.069921 1.089543 2.068340 1.807191 0.000000 16 H 4.407283 4.136535 2.802847 4.640143 4.806806 17 H 6.124267 6.614001 5.733355 7.017316 7.482505 16 17 16 H 0.000000 17 H 3.643119 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9777643 0.7291211 0.5952961 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6365216975 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.06D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000035 0.001549 -0.000570 Rot= 1.000000 0.000009 -0.000032 0.000339 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(RB3LYP) = -534.258092917 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004855798 -0.002960308 -0.006837272 2 6 -0.007589497 0.007574055 0.010819708 3 6 0.003836018 -0.011575341 -0.005703214 4 6 -0.001092673 0.006960132 0.001746066 5 6 0.000008616 0.000008177 -0.000036749 6 6 -0.000005334 -0.000015878 0.000034430 7 6 0.000039665 0.000007390 -0.000006183 8 6 0.000000391 -0.000000162 0.000005715 9 1 -0.000001391 0.000010517 -0.000007952 10 1 -0.000006338 -0.000000592 -0.000001076 11 8 -0.000003521 -0.000013913 0.000012093 12 6 0.000001767 0.000016768 -0.000014831 13 8 -0.000011382 -0.000017374 0.000005214 14 1 -0.000009990 0.000000139 0.000003194 15 1 -0.000004514 0.000000337 0.000000104 16 1 0.000005810 0.000002007 -0.000000913 17 1 -0.000023426 0.000004046 -0.000018335 ------------------------------------------------------------------- Cartesian Forces: Max 0.011575341 RMS 0.003269128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009604102 RMS 0.001374190 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 35 out of 41 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 1 2 3 DE= -2.07D-06 DEPred=-2.02D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 1.6449D+00 7.9500D-02 Trust test= 1.03D+00 RLast= 2.65D-02 DXMaxT set to 9.78D-01 ITU= 1 1 0 Eigenvalues --- 0.00130 0.01315 0.01695 0.01936 0.02119 Eigenvalues --- 0.02152 0.02211 0.02437 0.02835 0.03016 Eigenvalues --- 0.04423 0.08684 0.09753 0.09833 0.11438 Eigenvalues --- 0.12319 0.13465 0.15037 0.16332 0.17088 Eigenvalues --- 0.18963 0.20903 0.22269 0.22696 0.23530 Eigenvalues --- 0.26705 0.30266 0.30704 0.31639 0.32252 Eigenvalues --- 0.34612 0.35078 0.35527 0.35716 0.35822 Eigenvalues --- 0.37035 0.39271 0.41097 0.42808 0.46145 Eigenvalues --- 0.48248 0.48998 0.51801 0.927741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.23347237D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13721 -0.13721 Iteration 1 RMS(Cart)= 0.00047854 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28287 0.00003 0.00001 0.00002 0.00003 2.28290 R2 2.80960 -0.00000 -0.00004 0.00001 -0.00004 2.80957 R3 2.09837 0.00001 0.00002 0.00001 0.00003 2.09840 R4 2.66107 -0.00005 0.00007 -0.00003 0.00004 2.66111 R5 2.63445 -0.00006 -0.00004 0.00003 -0.00001 2.63443 R6 2.59308 0.00000 -0.00007 0.00003 -0.00004 2.59304 R7 2.04452 0.00000 0.00001 0.00000 0.00001 2.04453 R8 2.62657 0.00008 0.00002 0.00003 0.00006 2.62663 R9 2.59311 -0.00002 0.00001 -0.00007 -0.00006 2.59305 R10 2.60159 0.00003 -0.00005 -0.00001 -0.00006 2.60153 R11 2.58545 -0.00001 -0.00002 -0.00001 -0.00003 2.58542 R12 2.64518 0.00001 0.00003 0.00001 0.00004 2.64522 R13 2.04415 -0.00000 -0.00000 0.00000 -0.00000 2.04415 R14 2.04839 -0.00000 -0.00000 -0.00001 -0.00001 2.04838 R15 2.71331 0.00000 -0.00004 0.00007 0.00003 2.71334 R16 2.70655 0.00000 -0.00001 -0.00005 -0.00006 2.70649 R17 2.06873 -0.00001 -0.00001 -0.00002 -0.00003 2.06870 R18 2.05894 -0.00000 0.00004 -0.00000 0.00004 2.05897 A1 2.17463 0.00021 0.00009 -0.00014 -0.00004 2.17459 A2 2.09730 0.00020 -0.00017 -0.00001 -0.00017 2.09713 A3 2.00749 0.00026 0.00004 0.00017 0.00022 2.00770 A4 2.09080 -0.00001 -0.00015 0.00011 -0.00005 2.09075 A5 2.07575 0.00001 0.00020 -0.00012 0.00009 2.07584 A6 2.11036 0.00026 -0.00009 0.00003 -0.00005 2.11030 A7 2.03807 -0.00012 0.00003 -0.00001 0.00002 2.03809 A8 2.11374 0.00008 -0.00004 0.00006 0.00003 2.11377 A9 2.13111 0.00005 0.00001 -0.00004 -0.00004 2.13107 A10 2.13012 -0.00001 0.00002 0.00002 0.00004 2.13015 A11 2.23984 0.00001 -0.00001 -0.00002 -0.00003 2.23981 A12 1.91305 -0.00000 -0.00000 0.00000 -0.00000 1.91305 A13 2.13039 0.00004 -0.00002 -0.00002 -0.00004 2.13035 A14 1.91587 -0.00002 -0.00000 0.00003 0.00003 1.91591 A15 2.23691 -0.00002 0.00002 -0.00001 0.00001 2.23692 A16 2.03591 -0.00000 -0.00001 0.00002 0.00001 2.03592 A17 2.11978 0.00001 0.00007 -0.00000 0.00007 2.11984 A18 2.12735 -0.00001 -0.00006 -0.00002 -0.00008 2.12728 A19 2.11913 -0.00011 0.00005 -0.00001 0.00004 2.11917 A20 2.08440 0.00005 -0.00006 -0.00003 -0.00008 2.08432 A21 2.07953 0.00006 0.00000 0.00004 0.00004 2.07957 A22 1.84755 0.00001 0.00015 -0.00005 0.00009 1.84764 A23 1.87663 0.00001 0.00003 0.00005 0.00008 1.87671 A24 1.90659 0.00002 0.00005 -0.00009 -0.00004 1.90654 A25 1.90825 -0.00003 -0.00003 0.00000 -0.00002 1.90823 A26 1.91176 0.00001 0.00001 0.00001 0.00002 1.91177 A27 1.91039 -0.00002 0.00002 0.00000 0.00002 1.91041 A28 1.94880 0.00001 -0.00007 0.00004 -0.00004 1.94876 A29 1.84800 -0.00000 0.00013 0.00003 0.00015 1.84815 D1 -0.94248 0.00960 -0.00000 0.00000 0.00000 -0.94248 D2 2.31817 0.00709 0.00037 -0.00023 0.00013 2.31830 D3 2.29256 0.00126 0.00035 -0.00038 -0.00003 2.29254 D4 -0.72998 -0.00125 0.00072 -0.00061 0.00010 -0.72988 D5 -3.07110 -0.00136 -0.00018 0.00052 0.00034 -3.07076 D6 0.09463 -0.00154 0.00003 0.00009 0.00011 0.09474 D7 -0.05096 0.00118 -0.00054 0.00075 0.00021 -0.05075 D8 3.11477 0.00100 -0.00033 0.00032 -0.00001 3.11476 D9 3.10265 0.00132 -0.00003 -0.00026 -0.00029 3.10235 D10 -0.05608 0.00149 -0.00005 -0.00029 -0.00034 -0.05642 D11 0.08148 -0.00121 0.00034 -0.00051 -0.00016 0.08132 D12 -3.07724 -0.00103 0.00032 -0.00053 -0.00021 -3.07745 D13 0.00241 -0.00052 0.00037 -0.00050 -0.00013 0.00228 D14 -3.11675 -0.00038 0.00012 -0.00041 -0.00029 -3.11704 D15 3.11961 -0.00034 0.00016 -0.00006 0.00009 3.11970 D16 0.00045 -0.00019 -0.00010 0.00003 -0.00007 0.00038 D17 0.01804 -0.00017 0.00001 -0.00001 -0.00000 0.01804 D18 -3.11927 0.00006 -0.00021 0.00012 -0.00010 -3.11936 D19 3.14095 -0.00029 0.00022 -0.00009 0.00013 3.14108 D20 0.00364 -0.00006 -0.00000 0.00004 0.00004 0.00368 D21 -3.04059 -0.00006 -0.00054 -0.00026 -0.00080 -3.04138 D22 0.12120 0.00008 -0.00077 -0.00017 -0.00094 0.12025 D23 0.00994 0.00020 -0.00023 0.00028 0.00006 0.01000 D24 3.13339 0.00037 -0.00015 0.00019 0.00003 3.13342 D25 -3.13678 -0.00008 0.00004 0.00013 0.00017 -3.13661 D26 -0.01333 0.00010 0.00011 0.00003 0.00014 -0.01318 D27 -0.12651 0.00002 0.00077 0.00012 0.00089 -0.12562 D28 3.01970 0.00027 0.00053 0.00026 0.00079 3.02048 D29 -0.05881 0.00049 0.00005 -0.00002 0.00002 -0.05879 D30 3.09986 0.00032 0.00007 0.00000 0.00007 3.09993 D31 3.10100 0.00032 -0.00003 0.00007 0.00005 3.10105 D32 -0.02351 0.00015 -0.00001 0.00010 0.00010 -0.02341 D33 0.19916 0.00003 -0.00124 -0.00022 -0.00146 0.19770 D34 -1.87412 0.00000 -0.00129 -0.00021 -0.00150 -1.87562 D35 2.27172 -0.00000 -0.00121 -0.00019 -0.00140 2.27032 D36 -0.19693 -0.00007 0.00124 0.00024 0.00147 -0.19546 D37 1.87302 -0.00003 0.00132 0.00016 0.00147 1.87450 D38 -2.26812 -0.00002 0.00124 0.00021 0.00145 -2.26667 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002092 0.001800 NO RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-3.857067D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.348411 1.032385 0.537973 2 6 0 -0.002602 0.082665 1.199677 3 6 0 1.201602 0.054603 2.071202 4 6 0 2.460862 0.386756 1.535507 5 6 0 3.541590 0.257812 2.371136 6 6 0 3.410976 -0.181144 3.683471 7 6 0 2.192302 -0.533111 4.218421 8 6 0 1.083341 -0.439578 3.369380 9 1 0 0.109968 -0.743843 3.736713 10 1 0 2.102908 -0.880627 5.238890 11 8 0 4.635754 -0.188493 4.293131 12 6 0 5.589847 0.103480 3.260617 13 8 0 4.858859 0.538134 2.108247 14 1 0 6.148550 -0.806149 3.018095 15 1 0 6.249657 0.903501 3.594924 16 1 0 2.558958 0.747233 0.520137 17 1 0 -0.645803 -0.820644 1.257764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208058 0.000000 3 C 2.389433 1.486759 0.000000 4 C 3.050233 2.504777 1.408201 0.000000 5 C 4.369502 3.736882 2.367867 1.372179 0.000000 6 C 5.049733 4.229816 2.745236 2.416398 1.389952 7 C 4.738322 3.782803 2.436687 2.848914 2.420455 8 C 3.497636 2.481858 1.394083 2.437926 2.743325 9 H 3.687416 2.670644 2.145485 3.413248 3.826766 10 H 5.636240 4.655786 3.423632 3.930578 3.404389 11 O 6.358746 5.581875 4.097495 3.558871 2.256203 12 C 6.598376 5.960150 4.546844 3.584243 2.238382 13 O 5.461291 4.966563 3.689268 2.470088 1.372184 14 H 7.193171 6.475593 5.109774 4.149715 2.889085 15 H 7.272968 6.745497 5.340901 4.343178 3.041086 16 H 2.921374 2.732219 2.174387 1.081916 2.152044 17 H 2.010039 1.110427 2.200147 3.344596 4.465078 6 7 8 9 10 6 C 0.000000 7 C 1.376670 0.000000 8 C 2.362906 1.399790 0.000000 9 H 3.349047 2.147688 1.083958 0.000000 10 H 2.149337 1.081719 2.174651 2.499410 0.000000 11 O 1.368145 2.468766 3.679130 4.593556 2.790847 12 C 2.237698 3.586914 4.540411 5.565401 4.128048 13 O 2.257223 3.565239 4.098891 5.181441 4.405574 14 H 2.885769 4.143335 5.090591 6.081509 4.615701 15 H 3.040133 4.349108 5.342804 6.358430 4.804298 16 H 3.405070 3.930780 3.421134 4.308970 5.012439 17 H 4.769745 4.111326 2.755735 2.592736 4.838220 11 12 13 14 15 11 O 0.000000 12 C 1.435836 0.000000 13 O 2.313327 1.432210 0.000000 14 H 2.072623 1.094710 2.073217 0.000000 15 H 2.069934 1.089562 2.068338 1.807169 0.000000 16 H 4.407284 4.136537 2.802741 4.640901 4.806246 17 H 6.124371 6.614284 5.733315 7.018704 7.482137 16 17 16 H 0.000000 17 H 3.643189 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9777589 0.7291184 0.5952854 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6353091659 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.06D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000134 0.000123 0.000052 Rot= 1.000000 0.000006 -0.000014 0.000050 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(RB3LYP) = -534.258092962 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004864915 -0.002967158 -0.006829193 2 6 -0.007622779 0.007602270 0.010795319 3 6 0.003853960 -0.011582270 -0.005693962 4 6 -0.001100097 0.006943431 0.001730819 5 6 0.000008408 0.000001114 -0.000001112 6 6 0.000005502 -0.000002159 0.000005178 7 6 0.000003563 0.000001532 -0.000001794 8 6 -0.000004602 0.000000234 0.000000012 9 1 -0.000000401 0.000001669 -0.000000760 10 1 -0.000000623 0.000000642 0.000000126 11 8 -0.000010776 -0.000007203 0.000007208 12 6 0.000016643 0.000003066 0.000000591 13 8 -0.000005779 -0.000001201 -0.000011012 14 1 -0.000007424 0.000001001 0.000000487 15 1 -0.000004034 0.000000139 -0.000000753 16 1 0.000002286 0.000001364 0.000001450 17 1 0.000001236 0.000003527 -0.000002603 ------------------------------------------------------------------- Cartesian Forces: Max 0.011582270 RMS 0.003270159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009605542 RMS 0.001374365 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 35 out of 41 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 1 2 3 4 DE= -4.49D-08 DEPred=-3.86D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.07D-03 DXMaxT set to 9.78D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00107 0.01322 0.01700 0.01910 0.02111 Eigenvalues --- 0.02147 0.02208 0.02437 0.02775 0.03006 Eigenvalues --- 0.04428 0.08811 0.09675 0.09774 0.11399 Eigenvalues --- 0.12308 0.13475 0.15097 0.16248 0.17178 Eigenvalues --- 0.19023 0.20964 0.22288 0.22741 0.23565 Eigenvalues --- 0.27088 0.30219 0.30735 0.31645 0.32654 Eigenvalues --- 0.34586 0.35025 0.35499 0.35745 0.35831 Eigenvalues --- 0.36850 0.39170 0.41062 0.42911 0.46182 Eigenvalues --- 0.48419 0.48986 0.51439 0.920391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.62885452D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43350 -0.42749 -0.00601 Iteration 1 RMS(Cart)= 0.00023861 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28290 0.00002 0.00001 0.00000 0.00002 2.28292 R2 2.80957 -0.00000 -0.00002 0.00001 -0.00001 2.80956 R3 2.09840 -0.00000 0.00001 -0.00002 -0.00001 2.09840 R4 2.66111 -0.00006 0.00002 -0.00002 0.00000 2.66111 R5 2.63443 -0.00006 -0.00001 -0.00000 -0.00001 2.63443 R6 2.59304 0.00001 -0.00002 0.00002 0.00000 2.59304 R7 2.04453 -0.00000 0.00000 -0.00001 -0.00000 2.04452 R8 2.62663 0.00006 0.00003 -0.00002 0.00000 2.62663 R9 2.59305 -0.00001 -0.00003 0.00000 -0.00002 2.59303 R10 2.60153 0.00005 -0.00003 0.00002 -0.00001 2.60152 R11 2.58542 -0.00001 -0.00001 -0.00001 -0.00002 2.58540 R12 2.64522 -0.00001 0.00002 -0.00001 0.00001 2.64523 R13 2.04415 -0.00000 -0.00000 0.00000 -0.00000 2.04415 R14 2.04838 -0.00000 -0.00000 0.00000 -0.00000 2.04838 R15 2.71334 0.00001 0.00001 0.00003 0.00004 2.71338 R16 2.70649 0.00002 -0.00003 0.00006 0.00003 2.70652 R17 2.06870 -0.00001 -0.00001 -0.00002 -0.00003 2.06867 R18 2.05897 -0.00000 0.00002 -0.00001 0.00001 2.05898 A1 2.17459 0.00022 -0.00001 -0.00000 -0.00002 2.17458 A2 2.09713 0.00023 -0.00008 0.00006 -0.00002 2.09710 A3 2.00770 0.00023 0.00010 -0.00005 0.00004 2.00774 A4 2.09075 -0.00001 -0.00003 -0.00002 -0.00004 2.09071 A5 2.07584 -0.00000 0.00005 -0.00001 0.00004 2.07588 A6 2.11030 0.00027 -0.00003 0.00003 0.00001 2.11031 A7 2.03809 -0.00012 0.00001 -0.00000 0.00000 2.03809 A8 2.11377 0.00007 0.00001 0.00001 0.00002 2.11379 A9 2.13107 0.00005 -0.00002 -0.00001 -0.00003 2.13105 A10 2.13015 -0.00002 0.00002 -0.00002 -0.00000 2.13015 A11 2.23981 0.00001 -0.00001 -0.00001 -0.00002 2.23979 A12 1.91305 0.00000 -0.00000 0.00003 0.00003 1.91308 A13 2.13035 0.00005 -0.00002 0.00001 -0.00001 2.13035 A14 1.91591 -0.00002 0.00001 0.00001 0.00002 1.91593 A15 2.23692 -0.00003 0.00001 -0.00002 -0.00001 2.23690 A16 2.03592 -0.00000 0.00000 0.00001 0.00001 2.03593 A17 2.11984 0.00001 0.00003 -0.00003 0.00000 2.11984 A18 2.12728 -0.00000 -0.00004 0.00002 -0.00001 2.12726 A19 2.11917 -0.00012 0.00002 -0.00003 -0.00001 2.11916 A20 2.08432 0.00006 -0.00004 0.00003 -0.00001 2.08431 A21 2.07957 0.00006 0.00002 0.00000 0.00002 2.07959 A22 1.84764 0.00002 0.00005 0.00000 0.00005 1.84769 A23 1.87671 -0.00000 0.00003 -0.00001 0.00003 1.87673 A24 1.90654 0.00003 -0.00002 -0.00001 -0.00002 1.90652 A25 1.90823 -0.00003 -0.00001 0.00000 -0.00001 1.90822 A26 1.91177 0.00001 0.00001 -0.00002 -0.00002 1.91176 A27 1.91041 -0.00001 0.00001 -0.00002 -0.00001 1.91040 A28 1.94876 0.00000 -0.00002 0.00005 0.00003 1.94879 A29 1.84815 -0.00001 0.00007 -0.00002 0.00005 1.84820 D1 -0.94248 0.00961 0.00000 0.00000 0.00000 -0.94247 D2 2.31830 0.00709 0.00007 -0.00006 0.00001 2.31831 D3 2.29254 0.00127 0.00000 -0.00004 -0.00004 2.29250 D4 -0.72988 -0.00125 0.00008 -0.00011 -0.00003 -0.72991 D5 -3.07076 -0.00137 0.00014 -0.00008 0.00006 -3.07070 D6 0.09474 -0.00154 0.00005 -0.00001 0.00004 0.09478 D7 -0.05075 0.00118 0.00007 -0.00001 0.00006 -0.05069 D8 3.11476 0.00100 -0.00002 0.00005 0.00003 3.11479 D9 3.10235 0.00132 -0.00013 0.00008 -0.00005 3.10230 D10 -0.05642 0.00149 -0.00015 0.00008 -0.00007 -0.05649 D11 0.08132 -0.00120 -0.00006 0.00001 -0.00004 0.08128 D12 -3.07745 -0.00103 -0.00008 0.00002 -0.00006 -3.07751 D13 0.00228 -0.00052 -0.00004 0.00000 -0.00004 0.00224 D14 -3.11704 -0.00037 -0.00012 0.00002 -0.00011 -3.11715 D15 3.11970 -0.00034 0.00005 -0.00006 -0.00001 3.11969 D16 0.00038 -0.00019 -0.00003 -0.00005 -0.00008 0.00030 D17 0.01804 -0.00017 -0.00000 0.00000 -0.00000 0.01804 D18 -3.11936 0.00006 -0.00005 0.00001 -0.00004 -3.11941 D19 3.14108 -0.00029 0.00007 -0.00001 0.00006 3.14114 D20 0.00368 -0.00006 0.00002 -0.00000 0.00001 0.00369 D21 -3.04138 -0.00005 -0.00037 -0.00002 -0.00039 -3.04177 D22 0.12025 0.00008 -0.00044 -0.00001 -0.00045 0.11980 D23 0.01000 0.00019 0.00002 0.00000 0.00002 0.01001 D24 3.13342 0.00037 0.00001 0.00002 0.00002 3.13345 D25 -3.13661 -0.00008 0.00008 -0.00001 0.00007 -3.13654 D26 -0.01318 0.00010 0.00007 0.00001 0.00007 -0.01311 D27 -0.12562 0.00002 0.00042 0.00001 0.00043 -0.12520 D28 3.02048 0.00026 0.00036 0.00002 0.00038 3.02087 D29 -0.05879 0.00049 0.00001 -0.00001 0.00000 -0.05879 D30 3.09993 0.00032 0.00003 -0.00001 0.00002 3.09996 D31 3.10105 0.00032 0.00002 -0.00002 -0.00000 3.10105 D32 -0.02341 0.00015 0.00004 -0.00002 0.00002 -0.02339 D33 0.19770 0.00003 -0.00069 -0.00002 -0.00070 0.19700 D34 -1.87562 0.00000 -0.00070 0.00002 -0.00068 -1.87630 D35 2.27032 -0.00000 -0.00066 -0.00004 -0.00070 2.26962 D36 -0.19546 -0.00007 0.00069 0.00002 0.00071 -0.19475 D37 1.87450 -0.00003 0.00070 -0.00001 0.00069 1.87519 D38 -2.26667 -0.00002 0.00068 0.00003 0.00071 -2.26596 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-9.177334D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2081 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4868 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1104 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4082 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3941 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.3722 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,6) 1.39 -DE/DX = 0.0001 ! ! R9 R(5,13) 1.3722 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3767 -DE/DX = 0.0001 ! ! R11 R(6,11) 1.3681 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3998 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0817 -DE/DX = 0.0 ! ! R14 R(8,9) 1.084 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4358 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4322 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0947 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0896 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.5949 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.1566 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 115.0328 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.7912 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.9369 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9114 -DE/DX = 0.0003 ! ! A7 A(3,4,5) 116.7738 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 121.1099 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 122.1015 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 122.0487 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.3316 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.6097 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.0602 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.7734 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.1659 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.6497 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4579 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.8839 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.4197 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.4226 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.1505 -DE/DX = 0.0001 ! ! A22 A(6,11,12) 105.8621 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5274 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.2368 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.3334 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.5366 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4582 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6558 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.8915 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -53.9999 -DE/DX = 0.0096 ! ! D2 D(1,2,3,8) 132.8287 -DE/DX = 0.0071 ! ! D3 D(17,2,3,4) 131.3526 -DE/DX = 0.0013 ! ! D4 D(17,2,3,8) -41.8189 -DE/DX = -0.0012 ! ! D5 D(2,3,4,5) -175.9416 -DE/DX = -0.0014 ! ! D6 D(2,3,4,16) 5.4285 -DE/DX = -0.0015 ! ! D7 D(8,3,4,5) -2.9076 -DE/DX = 0.0012 ! ! D8 D(8,3,4,16) 178.4625 -DE/DX = 0.001 ! ! D9 D(2,3,8,7) 177.7517 -DE/DX = 0.0013 ! ! D10 D(2,3,8,9) -3.2326 -DE/DX = 0.0015 ! ! D11 D(4,3,8,7) 4.6592 -DE/DX = -0.0012 ! ! D12 D(4,3,8,9) -176.3251 -DE/DX = -0.001 ! ! D13 D(3,4,5,6) 0.1304 -DE/DX = -0.0005 ! ! D14 D(3,4,5,13) -178.5933 -DE/DX = -0.0004 ! ! D15 D(16,4,5,6) 178.7457 -DE/DX = -0.0003 ! ! D16 D(16,4,5,13) 0.0219 -DE/DX = -0.0002 ! ! D17 D(4,5,6,7) 1.0336 -DE/DX = -0.0002 ! ! D18 D(4,5,6,11) -178.7264 -DE/DX = 0.0001 ! ! D19 D(13,5,6,7) 179.9708 -DE/DX = -0.0003 ! ! D20 D(13,5,6,11) 0.2109 -DE/DX = -0.0001 ! ! D21 D(4,5,13,12) -174.2584 -DE/DX = -0.0001 ! ! D22 D(6,5,13,12) 6.8899 -DE/DX = 0.0001 ! ! D23 D(5,6,7,8) 0.5728 -DE/DX = 0.0002 ! ! D24 D(5,6,7,10) 179.532 -DE/DX = 0.0004 ! ! D25 D(11,6,7,8) -179.7145 -DE/DX = -0.0001 ! ! D26 D(11,6,7,10) -0.7553 -DE/DX = 0.0001 ! ! D27 D(5,6,11,12) -7.1977 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 173.061 -DE/DX = 0.0003 ! ! D29 D(6,7,8,3) -3.3686 -DE/DX = 0.0005 ! ! D30 D(6,7,8,9) 177.6131 -DE/DX = 0.0003 ! ! D31 D(10,7,8,3) 177.677 -DE/DX = 0.0003 ! ! D32 D(10,7,8,9) -1.3413 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 11.3276 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -107.4649 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 130.0797 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -11.1989 -DE/DX = -0.0001 ! ! D37 D(14,12,13,5) 107.4009 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -129.8708 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01344983 RMS(Int)= 0.01111658 Iteration 2 RMS(Cart)= 0.00043612 RMS(Int)= 0.01110778 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.01110778 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01110778 Iteration 1 RMS(Cart)= 0.00564866 RMS(Int)= 0.00472071 Iteration 2 RMS(Cart)= 0.00239146 RMS(Int)= 0.00526556 Iteration 3 RMS(Cart)= 0.00101484 RMS(Int)= 0.00577412 Iteration 4 RMS(Cart)= 0.00043113 RMS(Int)= 0.00602697 Iteration 5 RMS(Cart)= 0.00018325 RMS(Int)= 0.00614010 Iteration 6 RMS(Cart)= 0.00007790 RMS(Int)= 0.00618916 Iteration 7 RMS(Cart)= 0.00003312 RMS(Int)= 0.00621018 Iteration 8 RMS(Cart)= 0.00001408 RMS(Int)= 0.00621915 Iteration 9 RMS(Cart)= 0.00000599 RMS(Int)= 0.00622297 Iteration 10 RMS(Cart)= 0.00000255 RMS(Int)= 0.00622459 Iteration 11 RMS(Cart)= 0.00000108 RMS(Int)= 0.00622529 Iteration 12 RMS(Cart)= 0.00000046 RMS(Int)= 0.00622558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.284174 1.007962 0.471927 2 6 0 -0.013573 0.097877 1.219597 3 6 0 1.198808 0.041689 2.078367 4 6 0 2.452938 0.389518 1.541546 5 6 0 3.536815 0.258697 2.372904 6 6 0 3.411261 -0.187131 3.683825 7 6 0 2.194646 -0.541442 4.222851 8 6 0 1.082352 -0.446865 3.378398 9 1 0 0.109524 -0.747957 3.749766 10 1 0 2.109043 -0.888908 5.243662 11 8 0 4.637976 -0.193773 4.289530 12 6 0 5.588141 0.106904 3.255902 13 8 0 4.852291 0.545333 2.107941 14 1 0 6.149797 -0.799135 3.006912 15 1 0 6.245632 0.907724 3.592871 16 1 0 2.545420 0.759892 0.529211 17 1 0 -0.668539 -0.797405 1.270076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208507 0.000000 3 C 2.390307 1.486778 0.000000 4 C 3.003055 2.504473 1.407837 0.000000 5 C 4.333020 3.736473 2.366458 1.372246 0.000000 6 C 5.039918 4.228846 2.743138 2.416665 1.390339 7 C 4.755484 3.782128 2.435271 2.850052 2.421559 8 C 3.525831 2.481575 1.393674 2.439686 2.744672 9 H 3.739315 2.670645 2.145613 3.414920 3.828240 10 H 5.665250 4.655357 3.422519 3.931705 3.405405 11 O 6.343959 5.580900 4.095431 3.558937 2.256266 12 C 6.560984 5.960354 4.545007 3.584465 2.238452 13 O 5.410530 4.966488 3.688153 2.470217 1.372167 14 H 7.147568 6.479680 5.107002 4.150537 2.889403 15 H 7.238004 6.742843 5.339866 4.342925 3.040928 16 H 2.841025 2.731912 2.174641 1.081920 2.152501 17 H 2.011001 1.110431 2.200998 3.350537 4.473989 6 7 8 9 10 6 C 0.000000 7 C 1.377040 0.000000 8 C 2.363169 1.399730 0.000000 9 H 3.349678 2.148066 1.083958 0.000000 10 H 2.149733 1.081719 2.174560 2.499934 0.000000 11 O 1.368119 2.468842 3.679223 4.594055 2.790893 12 C 2.237942 3.587639 4.541344 5.566860 4.128796 13 O 2.257539 3.566091 4.100117 5.182859 4.406269 14 H 2.886579 4.145857 5.093240 6.085996 4.619394 15 H 3.039842 4.348270 5.342319 6.357493 4.802538 16 H 3.405602 3.931855 3.422674 4.310356 5.013483 17 H 4.779475 4.120949 2.762882 2.599363 4.848992 11 12 13 14 15 11 O 0.000000 12 C 1.435829 0.000000 13 O 2.313339 1.432310 0.000000 14 H 2.072963 1.094696 2.073467 0.000000 15 H 2.069586 1.089567 2.068271 1.807180 0.000000 16 H 4.407750 4.137558 2.803582 4.643393 4.806187 17 H 6.135191 6.626260 5.743215 7.036071 7.490567 16 17 16 H 0.000000 17 H 3.647408 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9479417 0.7343665 0.5963371 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8338042192 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.07D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.024531 -0.021972 -0.023687 Rot= 0.999997 0.001806 0.001788 0.000114 Ang= 0.29 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(RB3LYP) = -534.259964924 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002182274 -0.001429067 -0.002287611 2 6 0.001575053 0.001320236 -0.000966139 3 6 -0.001228883 -0.006907917 -0.002815355 4 6 -0.000193909 0.005984421 0.001683831 5 6 -0.000417398 0.000018701 -0.000408455 6 6 0.000017411 0.000046280 0.000365594 7 6 0.000058504 -0.000180239 0.000199864 8 6 0.001143771 -0.000913778 0.000248274 9 1 0.000010720 0.000016631 -0.000100193 10 1 0.000104571 -0.000014270 0.000011407 11 8 -0.000363897 -0.000160623 -0.000110328 12 6 0.000044102 0.000208752 -0.000129781 13 8 -0.000007997 -0.000132370 0.000152965 14 1 -0.000060777 -0.000012347 0.000034103 15 1 0.000013545 -0.000018071 -0.000017694 16 1 -0.000308214 -0.000101819 0.000031558 17 1 -0.002568876 0.002275481 0.004107961 ------------------------------------------------------------------- Cartesian Forces: Max 0.006907917 RMS 0.001685317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005920134 RMS 0.001019307 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 36 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00107 0.01314 0.01698 0.01910 0.02111 Eigenvalues --- 0.02147 0.02208 0.02437 0.02779 0.03006 Eigenvalues --- 0.04401 0.08812 0.09674 0.09774 0.11403 Eigenvalues --- 0.12307 0.13475 0.15099 0.16252 0.17207 Eigenvalues --- 0.19027 0.20982 0.22296 0.22743 0.23562 Eigenvalues --- 0.27082 0.30221 0.30739 0.31645 0.32655 Eigenvalues --- 0.34586 0.35026 0.35499 0.35745 0.35831 Eigenvalues --- 0.36852 0.39173 0.41065 0.42918 0.46184 Eigenvalues --- 0.48420 0.48989 0.51440 0.920391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46798108D-03 EMin= 1.06987364D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02855922 RMS(Int)= 0.00197673 Iteration 2 RMS(Cart)= 0.00183787 RMS(Int)= 0.00049016 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00049014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049014 Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000674 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000739 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28375 -0.00015 0.00000 0.00151 0.00151 2.28525 R2 2.80960 -0.00138 0.00000 -0.00902 -0.00902 2.80058 R3 2.09841 -0.00013 0.00000 -0.00051 -0.00051 2.09790 R4 2.66043 -0.00001 0.00000 0.00229 0.00230 2.66273 R5 2.63366 0.00059 0.00000 0.00163 0.00164 2.63530 R6 2.59317 -0.00036 0.00000 -0.00214 -0.00214 2.59103 R7 2.04453 -0.00009 0.00000 -0.00018 -0.00018 2.04435 R8 2.62736 0.00028 0.00000 0.00148 0.00147 2.62883 R9 2.59302 -0.00007 0.00000 -0.00013 -0.00013 2.59289 R10 2.60223 -0.00029 0.00000 -0.00004 -0.00005 2.60218 R11 2.58537 -0.00034 0.00000 -0.00282 -0.00282 2.58256 R12 2.64511 -0.00004 0.00000 -0.00087 -0.00087 2.64424 R13 2.04415 0.00001 0.00000 -0.00007 -0.00007 2.04408 R14 2.04838 -0.00005 0.00000 0.00011 0.00011 2.04849 R15 2.71332 0.00005 0.00000 0.00182 0.00182 2.71514 R16 2.70667 -0.00013 0.00000 -0.00087 -0.00088 2.70580 R17 2.06868 -0.00003 0.00000 -0.00057 -0.00057 2.06810 R18 2.05898 -0.00001 0.00000 0.00004 0.00004 2.05902 A1 2.17535 -0.00066 0.00000 0.00279 0.00020 2.17555 A2 2.09811 0.00052 0.00000 0.00345 0.00084 2.09895 A3 2.00892 0.00021 0.00000 -0.00123 -0.00383 2.00509 A4 2.09074 -0.00083 0.00000 0.00141 0.00124 2.09198 A5 2.07591 0.00120 0.00000 -0.00071 -0.00088 2.07503 A6 2.11383 -0.00025 0.00000 -0.00290 -0.00302 2.11081 A7 2.03650 -0.00002 0.00000 0.00114 0.00116 2.03766 A8 2.11473 -0.00030 0.00000 -0.00444 -0.00445 2.11029 A9 2.13175 0.00032 0.00000 0.00327 0.00327 2.13501 A10 2.12996 0.00017 0.00000 -0.00018 -0.00018 2.12977 A11 2.23995 -0.00005 0.00000 0.00087 0.00088 2.24083 A12 1.91307 -0.00012 0.00000 -0.00060 -0.00061 1.91246 A13 2.13101 0.00011 0.00000 0.00051 0.00049 2.13150 A14 1.91561 0.00003 0.00000 0.00070 0.00069 1.91631 A15 2.23653 -0.00014 0.00000 -0.00116 -0.00116 2.23537 A16 2.03592 -0.00025 0.00000 -0.00116 -0.00117 2.03475 A17 2.11995 0.00002 0.00000 -0.00038 -0.00038 2.11957 A18 2.12721 0.00023 0.00000 0.00148 0.00148 2.12869 A19 2.11770 0.00027 0.00000 0.00189 0.00191 2.11961 A20 2.08513 -0.00022 0.00000 -0.00261 -0.00262 2.08251 A21 2.08027 -0.00004 0.00000 0.00069 0.00069 2.08096 A22 1.84796 0.00004 0.00000 0.00108 0.00106 1.84902 A23 1.87663 -0.00001 0.00000 -0.00002 -0.00004 1.87659 A24 1.90704 -0.00005 0.00000 -0.00185 -0.00184 1.90520 A25 1.90774 0.00002 0.00000 -0.00004 -0.00003 1.90771 A26 1.91202 0.00000 0.00000 0.00058 0.00059 1.91261 A27 1.91018 0.00002 0.00000 0.00065 0.00066 1.91084 A28 1.94879 0.00001 0.00000 0.00064 0.00064 1.94943 A29 1.84816 0.00006 0.00000 0.00146 0.00144 1.84960 D1 -0.78540 0.00408 0.00000 0.00000 0.00001 -0.78540 D2 2.43437 0.00238 0.00000 0.03181 0.03187 2.46624 D3 2.31300 0.00592 0.00000 0.13461 0.13448 2.44748 D4 -0.75041 0.00422 0.00000 0.16642 0.16634 -0.58407 D5 -3.09311 -0.00095 0.00000 0.01537 0.01539 -3.07772 D6 0.06955 -0.00111 0.00000 0.01657 0.01659 0.08614 D7 -0.03144 0.00085 0.00000 -0.01704 -0.01703 -0.04847 D8 3.13123 0.00069 0.00000 -0.01584 -0.01584 3.11539 D9 3.12395 0.00082 0.00000 -0.01441 -0.01439 3.10957 D10 -0.03204 0.00100 0.00000 -0.01639 -0.01638 -0.04842 D11 0.06161 -0.00087 0.00000 0.01763 0.01763 0.07924 D12 -3.09438 -0.00069 0.00000 0.01565 0.01564 -3.07874 D13 -0.00617 -0.00037 0.00000 0.00742 0.00744 0.00127 D14 -3.12315 -0.00028 0.00000 0.00191 0.00192 -3.12124 D15 3.11413 -0.00021 0.00000 0.00610 0.00612 3.12025 D16 -0.00286 -0.00013 0.00000 0.00059 0.00060 -0.00226 D17 0.01527 -0.00010 0.00000 0.00229 0.00230 0.01757 D18 -3.11844 0.00002 0.00000 -0.00393 -0.00394 -3.12237 D19 3.13637 -0.00017 0.00000 0.00690 0.00691 -3.13990 D20 0.00266 -0.00005 0.00000 0.00068 0.00068 0.00334 D21 -3.04262 -0.00004 0.00000 -0.00236 -0.00236 -3.04498 D22 0.12112 0.00004 0.00000 -0.00732 -0.00733 0.11379 D23 0.01316 0.00010 0.00000 -0.00245 -0.00246 0.01069 D24 3.13946 0.00022 0.00000 -0.00682 -0.00682 3.13264 D25 -3.13787 -0.00004 0.00000 0.00500 0.00500 -3.13287 D26 -0.01156 0.00008 0.00000 0.00064 0.00064 -0.01093 D27 -0.12494 0.00005 0.00000 0.00639 0.00639 -0.11854 D28 3.02515 0.00018 0.00000 -0.00032 -0.00032 3.02483 D29 -0.05074 0.00037 0.00000 -0.00745 -0.00746 -0.05820 D30 3.10521 0.00019 0.00000 -0.00544 -0.00544 3.09977 D31 3.10621 0.00026 0.00000 -0.00305 -0.00306 3.10315 D32 -0.02103 0.00008 0.00000 -0.00104 -0.00104 -0.02207 D33 0.19757 -0.00003 0.00000 -0.01086 -0.01086 0.18670 D34 -1.87628 0.00000 0.00000 -0.01053 -0.01052 -1.88680 D35 2.26961 0.00001 0.00000 -0.01012 -0.01012 2.25949 D36 -0.19589 -0.00000 0.00000 0.01126 0.01126 -0.18462 D37 1.87476 -0.00007 0.00000 0.00936 0.00936 1.88412 D38 -2.26636 -0.00004 0.00000 0.01096 0.01096 -2.25540 Item Value Threshold Converged? Maximum Force 0.005388 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.183847 0.001800 NO RMS Displacement 0.028467 0.001200 NO Predicted change in Energy=-7.710138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.270913 0.983193 0.440384 2 6 0 -0.001714 0.086533 1.205857 3 6 0 1.201514 0.049307 2.070259 4 6 0 2.459705 0.392072 1.536495 5 6 0 3.540182 0.261504 2.370446 6 6 0 3.410844 -0.188043 3.680556 7 6 0 2.193751 -0.548707 4.214200 8 6 0 1.085133 -0.453615 3.365742 9 1 0 0.112168 -0.763878 3.729283 10 1 0 2.107077 -0.904622 5.231967 11 8 0 4.634456 -0.198863 4.289108 12 6 0 5.589143 0.111653 3.261237 13 8 0 4.857010 0.545507 2.109744 14 1 0 6.158537 -0.790093 3.015598 15 1 0 6.238195 0.916968 3.603872 16 1 0 2.552101 0.759469 0.523173 17 1 0 -0.718830 -0.745405 1.367364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209304 0.000000 3 C 2.386771 1.482003 0.000000 4 C 3.001193 2.502250 1.409055 0.000000 5 C 4.332484 3.732547 2.367385 1.371114 0.000000 6 C 5.042405 4.224343 2.744182 2.416236 1.391118 7 C 4.760565 3.778058 2.436932 2.850596 2.422550 8 C 3.530013 2.477518 1.394543 2.439421 2.743953 9 H 3.743777 2.665304 2.144832 3.414011 3.827418 10 H 5.672561 4.651768 3.424386 3.932209 3.406163 11 O 6.346067 5.575119 4.095115 3.557474 2.256243 12 C 6.561787 5.956752 4.546823 3.584236 2.239242 13 O 5.410538 4.963352 3.689231 2.469661 1.372100 14 H 7.149413 6.480149 5.115695 4.155312 2.894454 15 H 7.237440 6.736213 5.336007 4.338958 3.038133 16 H 2.833075 2.727795 2.172991 1.081822 2.153298 17 H 2.011957 1.110163 2.193935 3.380169 4.489903 6 7 8 9 10 6 C 0.000000 7 C 1.377015 0.000000 8 C 2.361900 1.399271 0.000000 9 H 3.348914 2.148123 1.084014 0.000000 10 H 2.149458 1.081683 2.174988 2.501505 0.000000 11 O 1.366630 2.466787 3.676302 4.591702 2.788319 12 C 2.238444 3.587882 4.540546 5.566226 4.128120 13 O 2.257641 3.566369 4.099126 5.181787 4.406051 14 H 2.890406 4.149029 5.096592 6.088400 4.619496 15 H 3.036585 4.344909 5.337533 6.353675 4.799482 16 H 3.406507 3.932355 3.421076 4.307319 5.013979 17 H 4.766101 4.077536 2.707940 2.503909 4.790225 11 12 13 14 15 11 O 0.000000 12 C 1.436790 0.000000 13 O 2.313708 1.431847 0.000000 14 H 2.072246 1.094392 2.073252 0.000000 15 H 2.070413 1.089588 2.068352 1.807338 0.000000 16 H 4.408726 4.140083 2.806348 4.649700 4.806538 17 H 6.123150 6.641673 5.771271 7.072260 7.494375 16 17 16 H 0.000000 17 H 3.698147 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9499246 0.7349637 0.5961211 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.9518907573 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.05D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.023115 -0.021639 -0.028044 Rot= 0.999998 0.000759 0.001732 -0.000810 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.260705438 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004319342 -0.004168655 -0.006234762 2 6 -0.006805428 0.009338064 0.009820515 3 6 0.003451329 -0.011829723 -0.005375868 4 6 -0.000973431 0.006679973 0.001770676 5 6 -0.000192191 -0.000013259 -0.000012421 6 6 -0.000125246 -0.000010573 0.000015448 7 6 0.000071990 -0.000034272 0.000012091 8 6 0.000161489 0.000038077 -0.000004924 9 1 0.000007184 0.000008081 -0.000010349 10 1 0.000009770 -0.000007387 0.000001983 11 8 0.000171233 0.000056303 -0.000059077 12 6 -0.000205428 -0.000012455 0.000044978 13 8 0.000093148 -0.000015919 0.000099385 14 1 0.000080448 -0.000000777 -0.000033434 15 1 0.000036953 0.000001747 0.000009395 16 1 -0.000021167 -0.000015846 -0.000022491 17 1 -0.000079996 -0.000013379 -0.000021145 ------------------------------------------------------------------- Cartesian Forces: Max 0.011829723 RMS 0.003237421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009346005 RMS 0.001338309 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 36 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.41D-04 DEPred=-7.71D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.6449D+00 6.7187D-01 Trust test= 9.60D-01 RLast= 2.24D-01 DXMaxT set to 9.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.01363 0.01700 0.01912 0.02114 Eigenvalues --- 0.02147 0.02208 0.02437 0.02781 0.03005 Eigenvalues --- 0.04493 0.08813 0.09674 0.09772 0.11399 Eigenvalues --- 0.12310 0.13468 0.15091 0.16246 0.17163 Eigenvalues --- 0.19004 0.20961 0.22290 0.22732 0.23563 Eigenvalues --- 0.27087 0.30222 0.30739 0.31647 0.32660 Eigenvalues --- 0.34587 0.35029 0.35499 0.35746 0.35831 Eigenvalues --- 0.36869 0.39178 0.41065 0.42918 0.46176 Eigenvalues --- 0.48419 0.48985 0.51443 0.920371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56946945D-06 EMin= 1.07530558D-03 Quartic linear search produced a step of 0.00319. Iteration 1 RMS(Cart)= 0.00300719 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28525 -0.00011 0.00000 -0.00007 -0.00007 2.28519 R2 2.80058 0.00013 -0.00003 0.00023 0.00020 2.80078 R3 2.09790 0.00006 -0.00000 0.00017 0.00017 2.09807 R4 2.66273 -0.00003 0.00001 0.00027 0.00028 2.66301 R5 2.63530 -0.00002 0.00001 -0.00009 -0.00008 2.63522 R6 2.59103 -0.00004 -0.00001 -0.00021 -0.00022 2.59081 R7 2.04435 0.00001 -0.00000 0.00004 0.00004 2.04439 R8 2.62883 0.00003 0.00000 0.00001 0.00002 2.62885 R9 2.59289 0.00006 -0.00000 0.00006 0.00006 2.59295 R10 2.60218 -0.00004 -0.00000 -0.00023 -0.00023 2.60195 R11 2.58256 0.00011 -0.00001 0.00008 0.00007 2.58262 R12 2.64424 0.00004 -0.00000 0.00015 0.00015 2.64439 R13 2.04408 0.00000 -0.00000 -0.00000 -0.00000 2.04408 R14 2.04849 -0.00001 0.00000 -0.00000 -0.00000 2.04849 R15 2.71514 -0.00012 0.00001 -0.00028 -0.00027 2.71487 R16 2.70580 -0.00007 -0.00000 -0.00015 -0.00016 2.70564 R17 2.06810 0.00005 -0.00000 -0.00001 -0.00001 2.06809 R18 2.05902 0.00003 0.00000 0.00026 0.00026 2.05928 A1 2.17555 0.00033 0.00000 0.00032 0.00032 2.17586 A2 2.09895 0.00009 0.00000 -0.00056 -0.00057 2.09838 A3 2.00509 0.00021 -0.00001 0.00026 0.00024 2.00533 A4 2.09198 -0.00014 0.00000 -0.00095 -0.00095 2.09103 A5 2.07503 0.00023 -0.00000 0.00133 0.00133 2.07636 A6 2.11081 0.00014 -0.00001 -0.00044 -0.00045 2.11037 A7 2.03766 -0.00011 0.00000 0.00004 0.00005 2.03771 A8 2.11029 0.00004 -0.00001 -0.00014 -0.00016 2.11013 A9 2.13501 0.00007 0.00001 0.00009 0.00010 2.13511 A10 2.12977 0.00006 -0.00000 0.00025 0.00025 2.13002 A11 2.24083 0.00000 0.00000 -0.00016 -0.00016 2.24067 A12 1.91246 -0.00007 -0.00000 -0.00008 -0.00008 1.91238 A13 2.13150 0.00002 0.00000 -0.00015 -0.00015 2.13135 A14 1.91631 -0.00003 0.00000 0.00007 0.00007 1.91638 A15 2.23537 0.00002 -0.00000 0.00008 0.00008 2.23546 A16 2.03475 -0.00003 -0.00000 -0.00008 -0.00008 2.03467 A17 2.11957 0.00001 -0.00000 0.00016 0.00015 2.11972 A18 2.12869 0.00002 0.00000 -0.00007 -0.00007 2.12863 A19 2.11961 -0.00002 0.00001 0.00036 0.00037 2.11997 A20 2.08251 0.00001 -0.00001 -0.00019 -0.00020 2.08231 A21 2.08096 0.00002 0.00000 -0.00017 -0.00017 2.08079 A22 1.84902 0.00004 0.00000 0.00066 0.00065 1.84967 A23 1.87659 -0.00001 -0.00000 0.00024 0.00023 1.87683 A24 1.90520 0.00009 -0.00001 0.00053 0.00052 1.90572 A25 1.90771 -0.00003 -0.00000 -0.00009 -0.00009 1.90762 A26 1.91261 0.00000 0.00000 -0.00001 -0.00001 1.91260 A27 1.91084 -0.00000 0.00000 -0.00000 0.00000 1.91084 A28 1.94943 -0.00004 0.00000 -0.00063 -0.00063 1.94881 A29 1.84960 0.00006 0.00000 0.00071 0.00070 1.85030 D1 -0.78540 0.00935 0.00000 0.00000 -0.00000 -0.78540 D2 2.46624 0.00691 0.00010 0.00060 0.00070 2.46694 D3 2.44748 0.00123 0.00043 -0.00025 0.00018 2.44766 D4 -0.58407 -0.00120 0.00053 0.00035 0.00088 -0.58319 D5 -3.07772 -0.00137 0.00005 -0.00085 -0.00080 -3.07853 D6 0.08614 -0.00151 0.00005 -0.00034 -0.00029 0.08585 D7 -0.04847 0.00111 -0.00005 -0.00135 -0.00141 -0.04988 D8 3.11539 0.00097 -0.00005 -0.00084 -0.00089 3.11450 D9 3.10957 0.00128 -0.00005 -0.00030 -0.00035 3.10922 D10 -0.04842 0.00145 -0.00005 -0.00026 -0.00032 -0.04874 D11 0.07924 -0.00116 0.00006 0.00034 0.00039 0.07964 D12 -3.07874 -0.00099 0.00005 0.00037 0.00042 -3.07832 D13 0.00127 -0.00047 0.00002 0.00126 0.00129 0.00255 D14 -3.12124 -0.00032 0.00001 0.00044 0.00044 -3.12079 D15 3.12025 -0.00033 0.00002 0.00074 0.00076 3.12101 D16 -0.00226 -0.00017 0.00000 -0.00008 -0.00008 -0.00234 D17 0.01757 -0.00017 0.00001 -0.00011 -0.00011 0.01746 D18 -3.12237 0.00006 -0.00001 -0.00081 -0.00082 -3.12319 D19 -3.13990 -0.00029 0.00002 0.00057 0.00059 -3.13931 D20 0.00334 -0.00007 0.00000 -0.00012 -0.00012 0.00322 D21 -3.04498 -0.00005 -0.00001 -0.00360 -0.00361 -3.04859 D22 0.11379 0.00009 -0.00002 -0.00435 -0.00437 0.10942 D23 0.01069 0.00016 -0.00001 -0.00094 -0.00095 0.00974 D24 3.13264 0.00035 -0.00002 -0.00046 -0.00048 3.13216 D25 -3.13287 -0.00010 0.00002 -0.00011 -0.00010 -3.13297 D26 -0.01093 0.00009 0.00000 0.00037 0.00037 -0.01056 D27 -0.11854 0.00002 0.00002 0.00451 0.00453 -0.11401 D28 3.02483 0.00026 -0.00000 0.00377 0.00377 3.02859 D29 -0.05820 0.00050 -0.00002 0.00080 0.00078 -0.05742 D30 3.09977 0.00033 -0.00002 0.00076 0.00075 3.10052 D31 3.10315 0.00031 -0.00001 0.00032 0.00031 3.10345 D32 -0.02207 0.00014 -0.00000 0.00028 0.00028 -0.02179 D33 0.18670 0.00003 -0.00003 -0.00714 -0.00718 0.17953 D34 -1.88680 -0.00001 -0.00003 -0.00756 -0.00759 -1.89439 D35 2.25949 0.00000 -0.00003 -0.00706 -0.00709 2.25240 D36 -0.18462 -0.00008 0.00004 0.00706 0.00709 -0.17753 D37 1.88412 0.00003 0.00003 0.00782 0.00785 1.89197 D38 -2.25540 -0.00003 0.00003 0.00703 0.00707 -2.24833 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.012236 0.001800 NO RMS Displacement 0.003007 0.001200 NO Predicted change in Energy=-7.464095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.269539 0.985138 0.439762 2 6 0 -0.002021 0.088489 1.205781 3 6 0 1.200846 0.049369 2.070780 4 6 0 2.459468 0.389858 1.536181 5 6 0 3.539954 0.258952 2.369876 6 6 0 3.410992 -0.190183 3.680174 7 6 0 2.193974 -0.549980 4.214256 8 6 0 1.084961 -0.453289 3.366362 9 1 0 0.111832 -0.762216 3.730595 10 1 0 2.107324 -0.906034 5.231976 11 8 0 4.635008 -0.202388 4.287967 12 6 0 5.589432 0.112764 3.261466 13 8 0 4.856974 0.541438 2.108343 14 1 0 6.165012 -0.785472 3.017406 15 1 0 6.233350 0.922154 3.604625 16 1 0 2.551839 0.756308 0.522491 17 1 0 -0.721048 -0.741928 1.367244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209268 0.000000 3 C 2.387030 1.482107 0.000000 4 C 3.000662 2.501782 1.409204 0.000000 5 C 4.331850 3.732259 2.367448 1.370997 0.000000 6 C 5.042614 4.224800 2.744500 2.416310 1.391128 7 C 4.761543 3.779016 2.437215 2.850591 2.422348 8 C 3.531109 2.478541 1.394500 2.439206 2.743586 9 H 3.745433 2.666711 2.144670 3.413813 3.827056 10 H 5.673739 4.652811 3.424567 3.932205 3.406059 11 O 6.346139 5.575528 4.095457 3.557535 2.256336 12 C 6.561295 5.957413 4.547685 3.584698 2.239791 13 O 5.409452 4.962823 3.689284 2.469490 1.372130 14 H 7.154213 6.486762 5.122110 4.160106 2.898456 15 H 7.232420 6.732704 5.332967 4.336357 3.036252 16 H 2.831852 2.726732 2.173049 1.081844 2.153268 17 H 2.011675 1.110253 2.194263 3.380112 4.490342 6 7 8 9 10 6 C 0.000000 7 C 1.376891 0.000000 8 C 2.361804 1.399351 0.000000 9 H 3.348764 2.148089 1.084012 0.000000 10 H 2.149437 1.081682 2.175021 2.501363 0.000000 11 O 1.366666 2.466759 3.676294 4.591643 2.788450 12 C 2.238905 3.588338 4.541109 5.566846 4.128672 13 O 2.257607 3.566179 4.098802 5.181466 4.406000 14 H 2.894522 4.154161 5.102846 6.095094 4.624250 15 H 3.034586 4.342279 5.334278 6.350272 4.797357 16 H 3.406604 3.932377 3.420886 4.307143 5.014002 17 H 4.767370 4.079176 2.709512 2.505899 4.791948 11 12 13 14 15 11 O 0.000000 12 C 1.436646 0.000000 13 O 2.313722 1.431764 0.000000 14 H 2.072493 1.094388 2.073173 0.000000 15 H 2.070326 1.089726 2.068385 1.807065 0.000000 16 H 4.408798 4.140423 2.806197 4.653676 4.804226 17 H 6.124464 6.643849 5.771532 7.081155 7.492576 16 17 16 H 0.000000 17 H 3.697311 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9490279 0.7349824 0.5960734 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.9378893892 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.05D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000423 0.001460 0.000008 Rot= 1.000000 -0.000020 -0.000054 0.000279 Ang= -0.03 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(RB3LYP) = -534.260706247 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004394435 -0.004106227 -0.006247699 2 6 -0.006948199 0.009188471 0.009984129 3 6 0.003636172 -0.011809633 -0.005526782 4 6 -0.001063116 0.006746179 0.001775360 5 6 -0.000021928 -0.000015070 0.000038177 6 6 -0.000007651 0.000005721 -0.000035865 7 6 -0.000024422 -0.000006839 0.000001238 8 6 0.000007863 0.000004662 -0.000001639 9 1 0.000000178 0.000006197 0.000001918 10 1 0.000007155 -0.000002320 -0.000001050 11 8 0.000055351 0.000011869 -0.000017336 12 6 -0.000084550 0.000001998 0.000013107 13 8 0.000035420 -0.000006375 0.000012776 14 1 0.000018965 -0.000003793 -0.000002953 15 1 0.000015627 -0.000000001 0.000002905 16 1 -0.000009584 -0.000002351 0.000001952 17 1 -0.000011716 -0.000012490 0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.011809633 RMS 0.003255883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009366288 RMS 0.001340155 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 36 out of 41 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 1 2 3 DE= -8.09D-07 DEPred=-7.46D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.01D-02 DXMaxT set to 9.78D-01 ITU= 0 1 0 Eigenvalues --- 0.00102 0.01357 0.01693 0.01911 0.02110 Eigenvalues --- 0.02153 0.02207 0.02435 0.02796 0.03002 Eigenvalues --- 0.04499 0.08699 0.09628 0.09756 0.11407 Eigenvalues --- 0.12301 0.13501 0.15193 0.16347 0.17363 Eigenvalues --- 0.19220 0.21013 0.22271 0.22746 0.23579 Eigenvalues --- 0.27222 0.30283 0.30759 0.31601 0.32340 Eigenvalues --- 0.34529 0.34844 0.35437 0.35656 0.35801 Eigenvalues --- 0.35923 0.39167 0.40984 0.42923 0.46394 Eigenvalues --- 0.48380 0.49076 0.51277 0.915491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.93600716D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12355 -0.12355 Iteration 1 RMS(Cart)= 0.00033401 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28519 -0.00006 -0.00001 -0.00006 -0.00007 2.28512 R2 2.80078 0.00003 0.00002 0.00007 0.00010 2.80087 R3 2.09807 0.00002 0.00002 0.00004 0.00006 2.09813 R4 2.66301 -0.00006 0.00003 -0.00004 -0.00001 2.66300 R5 2.63522 -0.00005 -0.00001 0.00001 -0.00000 2.63522 R6 2.59081 0.00002 -0.00003 0.00004 0.00001 2.59082 R7 2.04439 -0.00000 0.00001 -0.00001 -0.00001 2.04438 R8 2.62885 0.00002 0.00000 -0.00006 -0.00006 2.62879 R9 2.59295 0.00002 0.00001 0.00003 0.00004 2.59299 R10 2.60195 0.00006 -0.00003 0.00004 0.00001 2.60196 R11 2.58262 0.00002 0.00001 0.00005 0.00006 2.58268 R12 2.64439 -0.00001 0.00002 -0.00003 -0.00002 2.64437 R13 2.04408 -0.00000 -0.00000 -0.00000 -0.00000 2.04408 R14 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R15 2.71487 -0.00005 -0.00003 -0.00011 -0.00014 2.71472 R16 2.70564 -0.00001 -0.00002 -0.00004 -0.00006 2.70558 R17 2.06809 0.00001 -0.00000 0.00003 0.00003 2.06812 R18 2.05928 0.00001 0.00003 0.00003 0.00006 2.05934 A1 2.17586 0.00022 0.00004 -0.00001 0.00003 2.17589 A2 2.09838 0.00021 -0.00007 0.00006 -0.00001 2.09837 A3 2.00533 0.00021 0.00003 -0.00004 -0.00001 2.00532 A4 2.09103 0.00000 -0.00012 0.00010 -0.00001 2.09102 A5 2.07636 -0.00001 0.00016 -0.00016 0.00001 2.07636 A6 2.11037 0.00024 -0.00005 0.00005 -0.00001 2.11036 A7 2.03771 -0.00012 0.00001 -0.00003 -0.00002 2.03769 A8 2.11013 0.00006 -0.00002 -0.00004 -0.00006 2.11007 A9 2.13511 0.00006 0.00001 0.00007 0.00008 2.13519 A10 2.13002 -0.00001 0.00003 -0.00000 0.00003 2.13005 A11 2.24067 0.00001 -0.00002 -0.00000 -0.00002 2.24065 A12 1.91238 -0.00001 -0.00001 0.00001 -0.00000 1.91238 A13 2.13135 0.00005 -0.00002 0.00002 0.00000 2.13136 A14 1.91638 -0.00002 0.00001 -0.00001 -0.00000 1.91637 A15 2.23546 -0.00002 0.00001 -0.00001 0.00000 2.23546 A16 2.03467 -0.00001 -0.00001 -0.00001 -0.00002 2.03465 A17 2.11972 0.00000 0.00002 -0.00005 -0.00003 2.11969 A18 2.12863 0.00001 -0.00001 0.00006 0.00005 2.12868 A19 2.11997 -0.00010 0.00005 -0.00003 0.00002 2.12000 A20 2.08231 0.00006 -0.00002 0.00002 -0.00001 2.08230 A21 2.08079 0.00005 -0.00002 0.00001 -0.00002 2.08077 A22 1.84967 0.00002 0.00008 -0.00001 0.00007 1.84974 A23 1.87683 0.00001 0.00003 0.00005 0.00008 1.87690 A24 1.90572 0.00003 0.00006 0.00002 0.00009 1.90581 A25 1.90762 -0.00003 -0.00001 0.00003 0.00001 1.90763 A26 1.91260 0.00001 -0.00000 -0.00000 -0.00000 1.91260 A27 1.91084 -0.00001 0.00000 0.00002 0.00002 1.91087 A28 1.94881 -0.00001 -0.00008 -0.00011 -0.00019 1.94862 A29 1.85030 -0.00000 0.00009 -0.00003 0.00006 1.85036 D1 -0.78540 0.00937 -0.00000 0.00000 0.00000 -0.78540 D2 2.46694 0.00692 0.00009 0.00004 0.00012 2.46706 D3 2.44766 0.00123 0.00002 -0.00006 -0.00004 2.44761 D4 -0.58319 -0.00122 0.00011 -0.00003 0.00008 -0.58311 D5 -3.07853 -0.00133 -0.00010 0.00018 0.00008 -3.07844 D6 0.08585 -0.00150 -0.00004 0.00009 0.00006 0.08591 D7 -0.04988 0.00115 -0.00017 0.00013 -0.00004 -0.04992 D8 3.11450 0.00098 -0.00011 0.00005 -0.00007 3.11443 D9 3.10922 0.00129 -0.00004 -0.00013 -0.00017 3.10904 D10 -0.04874 0.00146 -0.00004 -0.00016 -0.00020 -0.04894 D11 0.07964 -0.00118 0.00005 -0.00010 -0.00005 0.07959 D12 -3.07832 -0.00101 0.00005 -0.00013 -0.00008 -3.07839 D13 0.00255 -0.00050 0.00016 -0.00008 0.00007 0.00263 D14 -3.12079 -0.00036 0.00005 -0.00011 -0.00006 -3.12085 D15 3.12101 -0.00033 0.00009 0.00000 0.00010 3.12111 D16 -0.00234 -0.00019 -0.00001 -0.00002 -0.00004 -0.00238 D17 0.01746 -0.00017 -0.00001 -0.00001 -0.00002 0.01744 D18 -3.12319 0.00006 -0.00010 0.00004 -0.00006 -3.12326 D19 -3.13931 -0.00029 0.00007 0.00002 0.00009 -3.13922 D20 0.00322 -0.00006 -0.00001 0.00006 0.00005 0.00327 D21 -3.04859 -0.00005 -0.00045 -0.00004 -0.00049 -3.04907 D22 0.10942 0.00008 -0.00054 -0.00007 -0.00061 0.10881 D23 0.00974 0.00019 -0.00012 0.00005 -0.00007 0.00967 D24 3.13216 0.00036 -0.00006 0.00000 -0.00006 3.13210 D25 -3.13297 -0.00008 -0.00001 -0.00001 -0.00002 -3.13299 D26 -0.01056 0.00009 0.00005 -0.00005 -0.00001 -0.01057 D27 -0.11401 0.00002 0.00056 -0.00003 0.00053 -0.11348 D28 3.02859 0.00026 0.00047 0.00001 0.00048 3.02907 D29 -0.05742 0.00049 0.00010 0.00001 0.00010 -0.05732 D30 3.10052 0.00032 0.00009 0.00004 0.00013 3.10065 D31 3.10345 0.00031 0.00004 0.00006 0.00009 3.10355 D32 -0.02179 0.00014 0.00003 0.00009 0.00012 -0.02167 D33 0.17953 0.00003 -0.00089 -0.00000 -0.00089 0.17864 D34 -1.89439 -0.00001 -0.00094 -0.00004 -0.00097 -1.89537 D35 2.25240 0.00001 -0.00088 0.00007 -0.00081 2.25159 D36 -0.17753 -0.00007 0.00088 0.00004 0.00092 -0.17662 D37 1.89197 -0.00001 0.00097 0.00009 0.00106 1.89303 D38 -2.24833 -0.00003 0.00087 -0.00003 0.00084 -2.24749 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.474155D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2093 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4821 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1103 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4092 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3945 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.371 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0818 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3721 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3769 -DE/DX = 0.0001 ! ! R11 R(6,11) 1.3667 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3994 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0817 -DE/DX = 0.0 ! ! R14 R(8,9) 1.084 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4366 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4318 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0944 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0897 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.6678 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.2282 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 114.897 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.8073 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.9665 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.915 -DE/DX = 0.0002 ! ! A7 A(3,4,5) 116.7521 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 120.9016 -DE/DX = 0.0001 ! ! A9 A(5,4,16) 122.3328 -DE/DX = 0.0001 ! ! A10 A(4,5,6) 122.0412 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.381 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.5711 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.1175 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8003 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.0822 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.5778 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4513 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.9614 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.4656 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.3075 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 119.2204 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.9786 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5342 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1898 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2985 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.584 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.4832 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6583 -DE/DX = 0.0 ! ! A29 A(5,13,12) 106.0146 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -44.9999 -DE/DX = 0.0094 ! ! D2 D(1,2,3,8) 141.3452 -DE/DX = 0.0069 ! ! D3 D(17,2,3,4) 140.2405 -DE/DX = 0.0012 ! ! D4 D(17,2,3,8) -33.4143 -DE/DX = -0.0012 ! ! D5 D(2,3,4,5) -176.3866 -DE/DX = -0.0013 ! ! D6 D(2,3,4,16) 4.9189 -DE/DX = -0.0015 ! ! D7 D(8,3,4,5) -2.8578 -DE/DX = 0.0011 ! ! D8 D(8,3,4,16) 178.4477 -DE/DX = 0.001 ! ! D9 D(2,3,8,7) 178.1451 -DE/DX = 0.0013 ! ! D10 D(2,3,8,9) -2.7924 -DE/DX = 0.0015 ! ! D11 D(4,3,8,7) 4.5629 -DE/DX = -0.0012 ! ! D12 D(4,3,8,9) -176.3746 -DE/DX = -0.001 ! ! D13 D(3,4,5,6) 0.1463 -DE/DX = -0.0005 ! ! D14 D(3,4,5,13) -178.8084 -DE/DX = -0.0004 ! ! D15 D(16,4,5,6) 178.8206 -DE/DX = -0.0003 ! ! D16 D(16,4,5,13) -0.1341 -DE/DX = -0.0002 ! ! D17 D(4,5,6,7) 1.0004 -DE/DX = -0.0002 ! ! D18 D(4,5,6,11) -178.9457 -DE/DX = 0.0001 ! ! D19 D(13,5,6,7) -179.8692 -DE/DX = -0.0003 ! ! D20 D(13,5,6,11) 0.1846 -DE/DX = -0.0001 ! ! D21 D(4,5,13,12) -174.6712 -DE/DX = -0.0001 ! ! D22 D(6,5,13,12) 6.2693 -DE/DX = 0.0001 ! ! D23 D(5,6,7,8) 0.5583 -DE/DX = 0.0002 ! ! D24 D(5,6,7,10) 179.4593 -DE/DX = 0.0004 ! ! D25 D(11,6,7,8) -179.5061 -DE/DX = -0.0001 ! ! D26 D(11,6,7,10) -0.605 -DE/DX = 0.0001 ! ! D27 D(5,6,11,12) -6.5323 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 173.5257 -DE/DX = 0.0003 ! ! D29 D(6,7,8,3) -3.2902 -DE/DX = 0.0005 ! ! D30 D(6,7,8,9) 177.6465 -DE/DX = 0.0003 ! ! D31 D(10,7,8,3) 177.8148 -DE/DX = 0.0003 ! ! D32 D(10,7,8,9) -1.2485 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 10.2861 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -108.5408 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 129.0528 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -10.1718 -DE/DX = -0.0001 ! ! D37 D(14,12,13,5) 108.4018 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -128.8197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01307381 RMS(Int)= 0.01111600 Iteration 2 RMS(Cart)= 0.00043720 RMS(Int)= 0.01110764 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.01110764 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01110764 Iteration 1 RMS(Cart)= 0.00549272 RMS(Int)= 0.00472040 Iteration 2 RMS(Cart)= 0.00232603 RMS(Int)= 0.00526521 Iteration 3 RMS(Cart)= 0.00098718 RMS(Int)= 0.00577372 Iteration 4 RMS(Cart)= 0.00041939 RMS(Int)= 0.00602653 Iteration 5 RMS(Cart)= 0.00017826 RMS(Int)= 0.00613964 Iteration 6 RMS(Cart)= 0.00007578 RMS(Int)= 0.00618869 Iteration 7 RMS(Cart)= 0.00003222 RMS(Int)= 0.00620971 Iteration 8 RMS(Cart)= 0.00001370 RMS(Int)= 0.00621867 Iteration 9 RMS(Cart)= 0.00000582 RMS(Int)= 0.00622249 Iteration 10 RMS(Cart)= 0.00000248 RMS(Int)= 0.00622411 Iteration 11 RMS(Cart)= 0.00000105 RMS(Int)= 0.00622480 Iteration 12 RMS(Cart)= 0.00000045 RMS(Int)= 0.00622510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.212240 0.947914 0.378348 2 6 0 -0.012277 0.107218 1.224822 3 6 0 1.198501 0.038890 2.077008 4 6 0 2.452413 0.394564 1.542098 5 6 0 3.535756 0.260577 2.371695 6 6 0 3.411355 -0.196274 3.680100 7 6 0 2.196083 -0.558108 4.217647 8 6 0 1.084016 -0.459015 3.374158 9 1 0 0.111170 -0.764423 3.742096 10 1 0 2.112800 -0.914879 5.235396 11 8 0 4.637218 -0.208890 4.284189 12 6 0 5.587981 0.115249 3.257229 13 8 0 4.851243 0.548770 2.108598 14 1 0 6.166332 -0.779312 3.006239 15 1 0 6.229877 0.924799 3.603887 16 1 0 2.539604 0.771443 0.531777 17 1 0 -0.741473 -0.715543 1.379998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209658 0.000000 3 C 2.387878 1.482186 0.000000 4 C 2.959879 2.501585 1.408875 0.000000 5 C 4.300388 3.731940 2.366167 1.371064 0.000000 6 C 5.034002 4.223950 2.742613 2.416549 1.391443 7 C 4.775809 3.778429 2.435963 2.851640 2.423326 8 C 3.554519 2.478331 1.394135 2.440809 2.744773 9 H 3.788337 2.666771 2.144788 3.415356 3.828370 10 H 5.697958 4.652456 3.423599 3.933247 3.406947 11 O 6.333327 5.574716 4.093631 3.557610 2.256380 12 C 6.528695 5.957654 4.546019 3.584896 2.239848 13 O 5.365812 4.962848 3.688292 2.469633 1.372144 14 H 7.111631 6.491117 5.119792 4.161116 2.898956 15 H 7.204548 6.729999 5.332067 4.336053 3.036079 16 H 2.761761 2.726463 2.173230 1.081845 2.153741 17 H 2.012580 1.110289 2.195106 3.385191 4.497884 6 7 8 9 10 6 C 0.000000 7 C 1.377231 0.000000 8 C 2.362020 1.399281 0.000000 9 H 3.349307 2.148390 1.084012 0.000000 10 H 2.149787 1.081681 2.174952 2.501820 0.000000 11 O 1.366683 2.466885 3.676407 4.592123 2.788531 12 C 2.239100 3.588981 4.541933 5.568158 4.129309 13 O 2.257872 3.566951 4.099911 5.182768 4.406609 14 H 2.895500 4.156839 5.105672 6.099729 4.628028 15 H 3.034251 4.341337 5.333630 6.349106 4.795473 16 H 3.407105 3.933364 3.422264 4.308401 5.014965 17 H 4.775572 4.087332 2.715675 2.511752 4.801115 11 12 13 14 15 11 O 0.000000 12 C 1.436545 0.000000 13 O 2.313666 1.431809 0.000000 14 H 2.072854 1.094406 2.073408 0.000000 15 H 2.069933 1.089758 2.068313 1.806991 0.000000 16 H 4.409267 4.141411 2.807067 4.656282 4.804112 17 H 6.133624 6.654037 5.779950 7.096936 7.499075 16 17 16 H 0.000000 17 H 3.700820 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9243558 0.7396579 0.5969026 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.1209471167 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.05D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.022624 -0.027127 -0.022105 Rot= 0.999997 0.001968 0.001663 -0.000127 Ang= 0.30 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(RB3LYP) = -534.262471032 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001684095 -0.001648596 -0.001752708 2 6 0.001586661 0.000693205 -0.001232950 3 6 -0.000993550 -0.006422612 -0.002681270 4 6 -0.000133649 0.005610705 0.001741604 5 6 -0.000402815 0.000016318 -0.000422855 6 6 0.000016193 0.000002467 0.000371698 7 6 0.000109787 -0.000264001 0.000138427 8 6 0.000920113 -0.000689313 0.000211361 9 1 -0.000001297 0.000072834 -0.000077029 10 1 0.000097120 -0.000030765 0.000001983 11 8 -0.000320961 -0.000132660 -0.000109134 12 6 0.000016583 0.000211555 -0.000102942 13 8 -0.000016369 -0.000111297 0.000160010 14 1 -0.000056756 -0.000014931 0.000029581 15 1 0.000021660 -0.000019390 -0.000016007 16 1 -0.000295494 -0.000122160 0.000015802 17 1 -0.002231321 0.002848640 0.003724428 ------------------------------------------------------------------- Cartesian Forces: Max 0.006422612 RMS 0.001574114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005726223 RMS 0.000948342 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 37 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00102 0.01349 0.01691 0.01911 0.02110 Eigenvalues --- 0.02153 0.02207 0.02435 0.02800 0.03001 Eigenvalues --- 0.04478 0.08699 0.09627 0.09757 0.11409 Eigenvalues --- 0.12301 0.13501 0.15194 0.16349 0.17386 Eigenvalues --- 0.19224 0.21026 0.22279 0.22748 0.23577 Eigenvalues --- 0.27217 0.30285 0.30762 0.31602 0.32340 Eigenvalues --- 0.34530 0.34846 0.35437 0.35656 0.35801 Eigenvalues --- 0.35923 0.39170 0.40985 0.42929 0.46395 Eigenvalues --- 0.48380 0.49079 0.51277 0.915491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31947528D-03 EMin= 1.01916323D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02646444 RMS(Int)= 0.00171840 Iteration 2 RMS(Cart)= 0.00159688 RMS(Int)= 0.00043308 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00043307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043307 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28592 -0.00020 0.00000 0.00091 0.00091 2.28683 R2 2.80093 -0.00119 0.00000 -0.00728 -0.00728 2.79365 R3 2.09814 -0.00012 0.00000 -0.00013 -0.00013 2.09801 R4 2.66239 -0.00001 0.00000 0.00223 0.00224 2.66463 R5 2.63453 0.00049 0.00000 0.00129 0.00130 2.63583 R6 2.59093 -0.00035 0.00000 -0.00222 -0.00222 2.58872 R7 2.04439 -0.00008 0.00000 -0.00011 -0.00011 2.04428 R8 2.62945 0.00028 0.00000 0.00144 0.00144 2.63088 R9 2.59298 -0.00007 0.00000 0.00017 0.00017 2.59314 R10 2.60259 -0.00029 0.00000 -0.00022 -0.00023 2.60236 R11 2.58266 -0.00032 0.00000 -0.00224 -0.00224 2.58042 R12 2.64426 -0.00002 0.00000 -0.00062 -0.00062 2.64364 R13 2.04408 0.00000 0.00000 -0.00007 -0.00007 2.04402 R14 2.04849 -0.00005 0.00000 0.00008 0.00008 2.04856 R15 2.71468 0.00003 0.00000 0.00072 0.00072 2.71539 R16 2.70573 -0.00012 0.00000 -0.00128 -0.00128 2.70445 R17 2.06813 -0.00002 0.00000 -0.00018 -0.00018 2.06795 R18 2.05934 -0.00001 0.00000 0.00025 0.00025 2.05959 A1 2.17658 -0.00048 0.00000 0.00331 0.00101 2.17759 A2 2.09930 0.00044 0.00000 0.00290 0.00059 2.09989 A3 2.00643 0.00013 0.00000 -0.00128 -0.00358 2.00285 A4 2.09106 -0.00058 0.00000 0.00142 0.00132 2.09238 A5 2.07640 0.00090 0.00000 -0.00025 -0.00034 2.07606 A6 2.11356 -0.00022 0.00000 -0.00269 -0.00276 2.11080 A7 2.03626 -0.00002 0.00000 0.00088 0.00089 2.03715 A8 2.11093 -0.00029 0.00000 -0.00457 -0.00458 2.10635 A9 2.13582 0.00031 0.00000 0.00368 0.00368 2.13950 A10 2.12988 0.00016 0.00000 0.00016 0.00016 2.13003 A11 2.24079 -0.00004 0.00000 0.00082 0.00082 2.24161 A12 1.91237 -0.00012 0.00000 -0.00091 -0.00091 1.91146 A13 2.13196 0.00009 0.00000 0.00039 0.00037 2.13233 A14 1.91609 0.00003 0.00000 0.00046 0.00045 1.91654 A15 2.23513 -0.00012 0.00000 -0.00082 -0.00082 2.23431 A16 2.03465 -0.00022 0.00000 -0.00121 -0.00122 2.03343 A17 2.11980 0.00002 0.00000 -0.00037 -0.00037 2.11943 A18 2.12862 0.00020 0.00000 0.00155 0.00155 2.13017 A19 2.11870 0.00025 0.00000 0.00207 0.00208 2.12078 A20 2.08303 -0.00021 0.00000 -0.00234 -0.00234 2.08069 A21 2.08138 -0.00004 0.00000 0.00025 0.00025 2.08163 A22 1.84999 0.00003 0.00000 0.00107 0.00105 1.85104 A23 1.87681 0.00000 0.00000 0.00006 0.00004 1.87685 A24 1.90633 -0.00005 0.00000 -0.00103 -0.00102 1.90531 A25 1.90716 0.00003 0.00000 0.00007 0.00008 1.90723 A26 1.91286 -0.00000 0.00000 0.00059 0.00059 1.91344 A27 1.91065 0.00002 0.00000 0.00079 0.00079 1.91144 A28 1.94862 0.00001 0.00000 -0.00046 -0.00046 1.94815 A29 1.85031 0.00006 0.00000 0.00140 0.00139 1.85170 D1 -0.62832 0.00354 0.00000 0.00000 0.00001 -0.62831 D2 2.58313 0.00194 0.00000 0.02455 0.02460 2.60772 D3 2.46812 0.00573 0.00000 0.12654 0.12644 2.59456 D4 -0.60362 0.00413 0.00000 0.15109 0.15103 -0.45259 D5 -3.10087 -0.00086 0.00000 0.01072 0.01073 -3.09013 D6 0.06066 -0.00103 0.00000 0.01115 0.01116 0.07182 D7 -0.03065 0.00082 0.00000 -0.01426 -0.01425 -0.04490 D8 3.13088 0.00065 0.00000 -0.01383 -0.01382 3.11706 D9 3.13071 0.00072 0.00000 -0.01288 -0.01287 3.11784 D10 -0.02447 0.00092 0.00000 -0.01383 -0.01382 -0.03829 D11 0.05991 -0.00088 0.00000 0.01182 0.01182 0.07173 D12 -3.09527 -0.00069 0.00000 0.01088 0.01087 -3.08441 D13 -0.00579 -0.00033 0.00000 0.00828 0.00830 0.00250 D14 -3.12686 -0.00025 0.00000 0.00337 0.00338 -3.12349 D15 3.11556 -0.00016 0.00000 0.00774 0.00775 3.12331 D16 -0.00552 -0.00009 0.00000 0.00283 0.00284 -0.00268 D17 0.01468 -0.00011 0.00000 0.00064 0.00064 0.01532 D18 -3.12228 0.00001 0.00000 -0.00379 -0.00380 -3.12608 D19 3.13920 -0.00017 0.00000 0.00474 0.00475 -3.13924 D20 0.00224 -0.00005 0.00000 0.00031 0.00031 0.00255 D21 -3.04992 -0.00003 0.00000 -0.00176 -0.00176 -3.05168 D22 0.11013 0.00003 0.00000 -0.00619 -0.00619 0.10394 D23 0.01281 0.00007 0.00000 -0.00368 -0.00368 0.00913 D24 3.13811 0.00021 0.00000 -0.00591 -0.00592 3.13219 D25 -3.13432 -0.00007 0.00000 0.00163 0.00162 -3.13270 D26 -0.00902 0.00007 0.00000 -0.00061 -0.00061 -0.00963 D27 -0.11323 0.00005 0.00000 0.00578 0.00578 -0.10744 D28 3.03335 0.00018 0.00000 0.00101 0.00101 3.03436 D29 -0.04927 0.00042 0.00000 -0.00258 -0.00259 -0.05186 D30 3.10589 0.00022 0.00000 -0.00161 -0.00161 3.10428 D31 3.10871 0.00028 0.00000 -0.00031 -0.00032 3.10839 D32 -0.01931 0.00008 0.00000 0.00065 0.00065 -0.01866 D33 0.17920 -0.00003 0.00000 -0.00952 -0.00952 0.16968 D34 -1.89535 0.00000 0.00000 -0.00969 -0.00968 -1.90503 D35 2.25158 0.00001 0.00000 -0.00851 -0.00851 2.24307 D36 -0.17776 -0.00000 0.00000 0.00969 0.00969 -0.16806 D37 1.89260 -0.00006 0.00000 0.00882 0.00882 1.90142 D38 -2.24789 -0.00004 0.00000 0.00914 0.00914 -2.23875 Item Value Threshold Converged? Maximum Force 0.005264 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.156558 0.001800 NO RMS Displacement 0.026408 0.001200 NO Predicted change in Energy=-6.877236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.201660 0.922481 0.352581 2 6 0 -0.002562 0.094605 1.212476 3 6 0 1.200971 0.041789 2.069327 4 6 0 2.458452 0.393227 1.536880 5 6 0 3.538409 0.261531 2.369313 6 6 0 3.411173 -0.198653 3.677085 7 6 0 2.195857 -0.566749 4.209950 8 6 0 1.086681 -0.465998 3.363399 9 1 0 0.113484 -0.777186 3.725643 10 1 0 2.112006 -0.930871 5.225008 11 8 0 4.634425 -0.212831 4.283750 12 6 0 5.588425 0.121419 3.262518 13 8 0 4.854886 0.549709 2.110725 14 1 0 6.175762 -0.768002 3.014572 15 1 0 6.221744 0.935642 3.614383 16 1 0 2.544942 0.765428 0.524831 17 1 0 -0.784638 -0.652563 1.462845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210140 0.000000 3 C 2.385417 1.478336 0.000000 4 C 2.959539 2.500201 1.410059 0.000000 5 C 4.300254 3.728889 2.366832 1.369889 0.000000 6 C 5.036054 4.220650 2.743664 2.416294 1.392202 7 C 4.779665 3.775618 2.437700 2.852335 2.424137 8 C 3.557067 2.475318 1.394824 2.440533 2.743808 9 H 3.790216 2.662611 2.143999 3.414591 3.827360 10 H 5.703377 4.650098 3.425547 3.933898 3.407557 11 O 6.334883 5.570358 4.093544 3.556327 2.256400 12 C 6.529512 5.955042 4.547504 3.584471 2.240538 13 O 5.366441 4.960722 3.689280 2.469145 1.372233 14 H 7.114453 6.493329 5.128137 4.165383 2.903778 15 H 7.204141 6.724469 5.328633 4.332736 3.033959 16 H 2.756476 2.722616 2.171493 1.081784 2.154763 17 H 2.013284 1.110220 2.189199 3.408342 4.510654 6 7 8 9 10 6 C 0.000000 7 C 1.377110 0.000000 8 C 2.360749 1.398954 0.000000 9 H 3.348404 2.148282 1.084053 0.000000 10 H 2.149428 1.081646 2.175543 2.503159 0.000000 11 O 1.365499 2.465222 3.673912 4.590086 2.786422 12 C 2.239361 3.588971 4.541028 5.567491 4.128458 13 O 2.257838 3.567023 4.098807 5.181650 4.406162 14 H 2.899316 4.160417 5.109955 6.103845 4.628895 15 H 3.031479 4.338161 5.328833 6.344840 4.792487 16 H 3.408301 3.934039 3.420586 4.305444 5.015629 17 H 4.765892 4.054295 2.673715 2.437706 4.756246 11 12 13 14 15 11 O 0.000000 12 C 1.436924 0.000000 13 O 2.313461 1.431132 0.000000 14 H 2.072377 1.094309 2.073165 0.000000 15 H 2.070416 1.089891 2.068389 1.806735 0.000000 16 H 4.410488 4.143967 2.810238 4.661874 4.805536 17 H 6.125122 6.667369 5.802537 7.132206 7.499394 16 17 16 H 0.000000 17 H 3.738540 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9263862 0.7400599 0.5967139 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.2207677082 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.019731 -0.024571 -0.024042 Rot= 0.999998 0.000729 0.001486 -0.000991 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.263137554 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003452912 -0.004483701 -0.005177609 2 6 -0.005480485 0.009365896 0.008261824 3 6 0.002980776 -0.010902207 -0.004711949 4 6 -0.001067263 0.005957182 0.001626668 5 6 0.000049238 -0.000028369 -0.000020185 6 6 -0.000066768 -0.000035730 0.000066845 7 6 0.000160580 -0.000005896 -0.000030749 8 6 0.000005598 0.000034481 -0.000001707 9 1 -0.000002795 0.000024044 -0.000018296 10 1 -0.000018366 0.000002749 -0.000000632 11 8 -0.000032271 -0.000029523 0.000049214 12 6 0.000128418 0.000017099 0.000017058 13 8 -0.000062810 0.000010083 -0.000043623 14 1 -0.000040531 0.000013003 -0.000009718 15 1 -0.000030197 0.000002492 -0.000007830 16 1 0.000039348 0.000012558 0.000007653 17 1 -0.000015384 0.000045839 -0.000006965 ------------------------------------------------------------------- Cartesian Forces: Max 0.010902207 RMS 0.002917639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008281970 RMS 0.001185395 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 37 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.67D-04 DEPred=-6.88D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.6449D+00 6.1219D-01 Trust test= 9.69D-01 RLast= 2.04D-01 DXMaxT set to 9.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.01380 0.01695 0.01914 0.02115 Eigenvalues --- 0.02154 0.02207 0.02436 0.02810 0.03000 Eigenvalues --- 0.04528 0.08701 0.09624 0.09755 0.11411 Eigenvalues --- 0.12305 0.13499 0.15190 0.16348 0.17356 Eigenvalues --- 0.19212 0.21021 0.22275 0.22743 0.23575 Eigenvalues --- 0.27219 0.30291 0.30762 0.31601 0.32338 Eigenvalues --- 0.34529 0.34845 0.35436 0.35656 0.35801 Eigenvalues --- 0.35922 0.39173 0.40984 0.42929 0.46392 Eigenvalues --- 0.48380 0.49075 0.51274 0.915531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.34593662D-07 EMin= 1.02619793D-03 Quartic linear search produced a step of 0.00613. Iteration 1 RMS(Cart)= 0.00238218 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28683 0.00004 0.00001 0.00006 0.00006 2.28689 R2 2.79365 0.00006 -0.00004 0.00019 0.00015 2.79380 R3 2.09801 -0.00002 -0.00000 -0.00004 -0.00004 2.09797 R4 2.66463 -0.00008 0.00001 0.00003 0.00004 2.66467 R5 2.63583 -0.00006 0.00001 -0.00020 -0.00019 2.63564 R6 2.58872 0.00002 -0.00001 -0.00000 -0.00002 2.58870 R7 2.04428 0.00000 -0.00000 -0.00000 -0.00000 2.04427 R8 2.63088 0.00007 0.00001 0.00004 0.00005 2.63093 R9 2.59314 -0.00004 0.00000 -0.00020 -0.00020 2.59295 R10 2.60236 -0.00005 -0.00000 -0.00023 -0.00023 2.60213 R11 2.58042 0.00001 -0.00001 -0.00004 -0.00005 2.58037 R12 2.64364 0.00006 -0.00000 0.00021 0.00021 2.64385 R13 2.04402 -0.00000 -0.00000 -0.00001 -0.00001 2.04401 R14 2.04856 -0.00001 0.00000 -0.00002 -0.00002 2.04854 R15 2.71539 0.00006 0.00000 0.00025 0.00025 2.71565 R16 2.70445 0.00005 -0.00001 0.00021 0.00020 2.70465 R17 2.06795 -0.00003 -0.00000 -0.00024 -0.00024 2.06771 R18 2.05959 -0.00002 0.00000 0.00008 0.00009 2.05968 A1 2.17759 0.00016 0.00001 -0.00005 -0.00006 2.17753 A2 2.09989 0.00014 0.00000 -0.00028 -0.00029 2.09960 A3 2.00285 0.00020 -0.00002 0.00034 0.00031 2.00316 A4 2.09238 -0.00017 0.00001 -0.00105 -0.00104 2.09134 A5 2.07606 0.00017 -0.00000 0.00106 0.00106 2.07712 A6 2.11080 0.00018 -0.00002 -0.00005 -0.00007 2.11073 A7 2.03715 -0.00008 0.00001 0.00003 0.00003 2.03718 A8 2.10635 0.00009 -0.00003 0.00040 0.00038 2.10673 A9 2.13950 -0.00000 0.00002 -0.00043 -0.00041 2.13909 A10 2.13003 0.00001 0.00000 0.00007 0.00007 2.13010 A11 2.24161 -0.00003 0.00001 -0.00022 -0.00022 2.24139 A12 1.91146 0.00002 -0.00001 0.00016 0.00015 1.91161 A13 2.13233 0.00001 0.00000 -0.00013 -0.00013 2.13221 A14 1.91654 -0.00001 0.00000 0.00010 0.00010 1.91664 A15 2.23431 -0.00000 -0.00001 0.00003 0.00002 2.23434 A16 2.03343 0.00001 -0.00001 0.00011 0.00010 2.03353 A17 2.11943 0.00002 -0.00000 0.00018 0.00018 2.11960 A18 2.13017 -0.00003 0.00001 -0.00028 -0.00027 2.12990 A19 2.12078 -0.00007 0.00001 0.00001 0.00002 2.12080 A20 2.08069 0.00002 -0.00001 -0.00013 -0.00014 2.08055 A21 2.08163 0.00006 0.00000 0.00012 0.00012 2.08174 A22 1.85104 -0.00001 0.00001 0.00042 0.00042 1.85145 A23 1.87685 -0.00001 0.00000 0.00014 0.00013 1.87699 A24 1.90531 0.00003 -0.00001 -0.00003 -0.00003 1.90527 A25 1.90723 -0.00002 0.00000 -0.00009 -0.00009 1.90715 A26 1.91344 -0.00001 0.00000 -0.00014 -0.00014 1.91331 A27 1.91144 -0.00002 0.00000 -0.00007 -0.00006 1.91138 A28 1.94815 0.00003 -0.00000 0.00019 0.00018 1.94834 A29 1.85170 -0.00000 0.00001 0.00045 0.00045 1.85215 D1 -0.62831 0.00828 0.00000 0.00000 -0.00000 -0.62832 D2 2.60772 0.00612 0.00015 0.00052 0.00067 2.60840 D3 2.59456 0.00112 0.00077 -0.00020 0.00057 2.59513 D4 -0.45259 -0.00105 0.00093 0.00032 0.00125 -0.45134 D5 -3.09013 -0.00118 0.00007 0.00071 0.00078 -3.08935 D6 0.07182 -0.00133 0.00007 0.00079 0.00085 0.07268 D7 -0.04490 0.00102 -0.00009 0.00024 0.00015 -0.04475 D8 3.11706 0.00088 -0.00008 0.00031 0.00023 3.11728 D9 3.11784 0.00111 -0.00008 -0.00121 -0.00129 3.11656 D10 -0.03829 0.00127 -0.00008 -0.00113 -0.00122 -0.03951 D11 0.07173 -0.00106 0.00007 -0.00062 -0.00055 0.07118 D12 -3.08441 -0.00090 0.00007 -0.00055 -0.00048 -3.08489 D13 0.00250 -0.00044 0.00005 0.00011 0.00016 0.00266 D14 -3.12349 -0.00030 0.00002 -0.00002 0.00000 -3.12349 D15 3.12331 -0.00030 0.00005 0.00004 0.00009 3.12341 D16 -0.00268 -0.00016 0.00002 -0.00008 -0.00006 -0.00274 D17 0.01532 -0.00015 0.00000 -0.00009 -0.00009 0.01523 D18 -3.12608 0.00006 -0.00002 -0.00027 -0.00030 -3.12637 D19 -3.13924 -0.00026 0.00003 0.00001 0.00004 -3.13920 D20 0.00255 -0.00006 0.00000 -0.00017 -0.00017 0.00238 D21 -3.05168 -0.00006 -0.00001 -0.00362 -0.00363 -3.05531 D22 0.10394 0.00007 -0.00004 -0.00373 -0.00377 0.10017 D23 0.00913 0.00016 -0.00002 -0.00027 -0.00029 0.00884 D24 3.13219 0.00032 -0.00004 0.00026 0.00022 3.13242 D25 -3.13270 -0.00008 0.00001 -0.00005 -0.00004 -3.13274 D26 -0.00963 0.00008 -0.00000 0.00048 0.00047 -0.00916 D27 -0.10744 0.00002 0.00004 0.00398 0.00402 -0.10343 D28 3.03436 0.00024 0.00001 0.00379 0.00379 3.03815 D29 -0.05186 0.00044 -0.00002 0.00061 0.00060 -0.05127 D30 3.10428 0.00028 -0.00001 0.00054 0.00053 3.10481 D31 3.10839 0.00027 -0.00000 0.00008 0.00007 3.10846 D32 -0.01866 0.00012 0.00000 0.00000 0.00001 -0.01865 D33 0.16968 0.00002 -0.00006 -0.00624 -0.00630 0.16338 D34 -1.90503 0.00002 -0.00006 -0.00614 -0.00619 -1.91123 D35 2.24307 -0.00002 -0.00005 -0.00629 -0.00635 2.23672 D36 -0.16806 -0.00005 0.00006 0.00613 0.00619 -0.16187 D37 1.90142 -0.00003 0.00005 0.00610 0.00616 1.90758 D38 -2.23875 -0.00001 0.00006 0.00620 0.00625 -2.23249 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.009270 0.001800 NO RMS Displacement 0.002382 0.001200 NO Predicted change in Energy=-4.362768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.200118 0.923130 0.351741 2 6 0 -0.002499 0.095496 1.212255 3 6 0 1.200441 0.041983 2.070030 4 6 0 2.458036 0.392153 1.536958 5 6 0 3.538281 0.259425 2.368838 6 6 0 3.411375 -0.200760 3.676671 7 6 0 2.196055 -0.567673 4.210023 8 6 0 1.086354 -0.465434 3.364156 9 1 0 0.112930 -0.775204 3.726972 10 1 0 2.112103 -0.931644 5.225123 11 8 0 4.634927 -0.216453 4.282633 12 6 0 5.588726 0.122154 3.262461 13 8 0 4.854736 0.546359 2.109310 14 1 0 6.180668 -0.764375 3.015665 15 1 0 6.217447 0.939738 3.614918 16 1 0 2.544805 0.764333 0.524926 17 1 0 -0.785909 -0.650250 1.462604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210172 0.000000 3 C 2.385477 1.478414 0.000000 4 C 2.958455 2.499534 1.410082 0.000000 5 C 4.299397 3.728496 2.366868 1.369880 0.000000 6 C 5.035987 4.220859 2.743802 2.416355 1.392230 7 C 4.780217 3.776247 2.437723 2.852223 2.423969 8 C 3.557775 2.476070 1.394722 2.440414 2.743725 9 H 3.791375 2.663690 2.143813 3.414441 3.827273 10 H 5.704069 4.650771 3.425447 3.933786 3.407491 11 O 6.334684 5.570480 4.093665 3.556401 2.256480 12 C 6.528749 5.955322 4.548117 3.584896 2.240921 13 O 5.364938 4.959911 3.689148 2.468914 1.372129 14 H 7.117485 6.497939 5.132942 4.169187 2.906674 15 H 7.199566 6.721106 5.325692 4.330236 3.032074 16 H 2.754962 2.721861 2.171739 1.081783 2.154516 17 H 2.013129 1.110199 2.189461 3.408124 4.510808 6 7 8 9 10 6 C 0.000000 7 C 1.376986 0.000000 8 C 2.360813 1.399064 0.000000 9 H 3.348470 2.148445 1.084042 0.000000 10 H 2.149419 1.081643 2.175479 2.503122 0.000000 11 O 1.365472 2.465101 3.673957 4.590143 2.786472 12 C 2.239800 3.589422 4.541691 5.568246 4.129097 13 O 2.257897 3.566882 4.098667 5.181514 4.406225 14 H 2.902340 4.164411 5.114963 6.109298 4.632808 15 H 3.029619 4.335670 5.325928 6.341823 4.790479 16 H 3.408203 3.933930 3.420619 4.305496 5.015518 17 H 4.766689 4.055519 2.674963 2.439445 4.757542 11 12 13 14 15 11 O 0.000000 12 C 1.437059 0.000000 13 O 2.313770 1.431240 0.000000 14 H 2.072376 1.094183 2.073065 0.000000 15 H 2.070506 1.089936 2.068473 1.806781 0.000000 16 H 4.410318 4.143904 2.809549 4.664785 4.802823 17 H 6.125863 6.668738 5.802325 7.138502 7.497167 16 17 16 H 0.000000 17 H 3.738173 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9254201 0.7401672 0.5967127 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.2146895577 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000252 0.000646 -0.000080 Rot= 1.000000 0.000007 -0.000043 0.000224 Ang= 0.03 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(RB3LYP) = -534.263138033 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003490315 -0.004524032 -0.005162135 2 6 -0.005575166 0.009447298 0.008378041 3 6 0.003032591 -0.010865189 -0.004909791 4 6 -0.000957929 0.005948714 0.001675600 5 6 0.000019100 0.000001089 0.000016857 6 6 0.000014907 0.000000341 -0.000008553 7 6 -0.000004054 0.000001075 -0.000004921 8 6 -0.000011075 -0.000010834 0.000014138 9 1 0.000001308 0.000002064 0.000000402 10 1 -0.000001783 0.000000833 0.000002139 11 8 -0.000016725 -0.000010938 0.000018249 12 6 0.000021293 0.000002287 0.000004801 13 8 -0.000004622 -0.000000947 -0.000019096 14 1 -0.000008398 0.000001978 -0.000002497 15 1 -0.000005952 0.000001354 -0.000003044 16 1 -0.000003800 0.000000516 0.000002539 17 1 0.000009988 0.000004392 -0.000002731 ------------------------------------------------------------------- Cartesian Forces: Max 0.010865189 RMS 0.002938230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008313500 RMS 0.001189412 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 37 out of 41 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 1 2 3 DE= -4.79D-07 DEPred=-4.36D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.74D-02 DXMaxT set to 9.78D-01 ITU= 0 1 0 Eigenvalues --- 0.00091 0.01356 0.01695 0.01918 0.02115 Eigenvalues --- 0.02155 0.02207 0.02441 0.02808 0.03011 Eigenvalues --- 0.04560 0.08645 0.09603 0.09744 0.11479 Eigenvalues --- 0.12307 0.13506 0.15212 0.16367 0.17544 Eigenvalues --- 0.19463 0.21050 0.22397 0.22835 0.23476 Eigenvalues --- 0.27071 0.30439 0.30837 0.31616 0.32209 Eigenvalues --- 0.34529 0.34842 0.35415 0.35659 0.35802 Eigenvalues --- 0.35920 0.39170 0.40939 0.43055 0.46373 Eigenvalues --- 0.48441 0.49218 0.51253 0.915211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.46439153D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22665 -0.22665 Iteration 1 RMS(Cart)= 0.00050332 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28689 0.00001 0.00001 -0.00000 0.00001 2.28690 R2 2.79380 0.00000 0.00003 -0.00001 0.00002 2.79382 R3 2.09797 -0.00001 -0.00001 -0.00002 -0.00003 2.09795 R4 2.66467 -0.00005 0.00001 -0.00004 -0.00003 2.66464 R5 2.63564 -0.00003 -0.00004 0.00007 0.00003 2.63567 R6 2.58870 0.00002 -0.00000 0.00004 0.00004 2.58874 R7 2.04427 -0.00000 -0.00000 -0.00001 -0.00001 2.04427 R8 2.63093 0.00004 0.00001 -0.00003 -0.00002 2.63091 R9 2.59295 -0.00001 -0.00004 0.00001 -0.00004 2.59291 R10 2.60213 0.00004 -0.00005 0.00006 0.00000 2.60213 R11 2.58037 -0.00001 -0.00001 -0.00001 -0.00002 2.58035 R12 2.64385 -0.00001 0.00005 -0.00005 -0.00001 2.64384 R13 2.04401 0.00000 -0.00000 0.00001 0.00001 2.04402 R14 2.04854 -0.00000 -0.00000 -0.00000 -0.00001 2.04853 R15 2.71565 0.00001 0.00006 0.00002 0.00008 2.71572 R16 2.70465 0.00002 0.00005 0.00001 0.00006 2.70471 R17 2.06771 -0.00001 -0.00005 0.00000 -0.00005 2.06765 R18 2.05968 -0.00000 0.00002 0.00000 0.00002 2.05970 A1 2.17753 0.00015 -0.00001 -0.00007 -0.00008 2.17744 A2 2.09960 0.00018 -0.00006 0.00009 0.00002 2.09962 A3 2.00316 0.00018 0.00007 0.00000 0.00007 2.00323 A4 2.09134 -0.00000 -0.00024 0.00017 -0.00006 2.09127 A5 2.07712 -0.00001 0.00024 -0.00021 0.00003 2.07715 A6 2.11073 0.00019 -0.00002 0.00004 0.00002 2.11075 A7 2.03718 -0.00008 0.00001 -0.00001 -0.00000 2.03718 A8 2.10673 0.00005 0.00009 -0.00009 -0.00000 2.10672 A9 2.13909 0.00004 -0.00009 0.00010 0.00001 2.13909 A10 2.13010 -0.00001 0.00002 -0.00003 -0.00001 2.13009 A11 2.24139 0.00000 -0.00005 0.00002 -0.00003 2.24136 A12 1.91161 0.00001 0.00003 0.00001 0.00004 1.91165 A13 2.13221 0.00004 -0.00003 0.00003 0.00000 2.13221 A14 1.91664 -0.00001 0.00002 0.00002 0.00005 1.91669 A15 2.23434 -0.00003 0.00001 -0.00006 -0.00005 2.23429 A16 2.03353 0.00000 0.00002 -0.00000 0.00002 2.03355 A17 2.11960 0.00001 0.00004 -0.00004 0.00000 2.11960 A18 2.12990 -0.00001 -0.00006 0.00004 -0.00002 2.12988 A19 2.12080 -0.00008 0.00001 -0.00004 -0.00003 2.12077 A20 2.08055 0.00005 -0.00003 0.00003 -0.00000 2.08055 A21 2.08174 0.00004 0.00003 0.00001 0.00004 2.08178 A22 1.85145 0.00000 0.00009 -0.00003 0.00007 1.85152 A23 1.87699 0.00000 0.00003 0.00002 0.00004 1.87703 A24 1.90527 0.00003 -0.00001 0.00001 0.00000 1.90528 A25 1.90715 -0.00002 -0.00002 0.00001 -0.00001 1.90714 A26 1.91331 0.00001 -0.00003 -0.00001 -0.00005 1.91326 A27 1.91138 -0.00002 -0.00001 -0.00002 -0.00004 1.91135 A28 1.94834 0.00001 0.00004 0.00000 0.00004 1.94838 A29 1.85215 -0.00001 0.00010 -0.00002 0.00008 1.85223 D1 -0.62832 0.00831 -0.00000 0.00000 -0.00000 -0.62832 D2 2.60840 0.00614 0.00015 0.00001 0.00016 2.60855 D3 2.59513 0.00109 0.00013 -0.00021 -0.00009 2.59505 D4 -0.45134 -0.00108 0.00028 -0.00021 0.00007 -0.45127 D5 -3.08935 -0.00118 0.00018 -0.00005 0.00013 -3.08923 D6 0.07268 -0.00133 0.00019 -0.00006 0.00013 0.07281 D7 -0.04475 0.00102 0.00003 -0.00006 -0.00003 -0.04478 D8 3.11728 0.00087 0.00005 -0.00008 -0.00002 3.11726 D9 3.11656 0.00114 -0.00029 0.00015 -0.00015 3.11641 D10 -0.03951 0.00129 -0.00028 0.00008 -0.00020 -0.03971 D11 0.07118 -0.00104 -0.00012 0.00014 0.00002 0.07119 D12 -3.08489 -0.00089 -0.00011 0.00007 -0.00004 -3.08493 D13 0.00266 -0.00045 0.00004 -0.00001 0.00003 0.00269 D14 -3.12349 -0.00032 0.00000 -0.00016 -0.00016 -3.12365 D15 3.12341 -0.00029 0.00002 -0.00000 0.00002 3.12343 D16 -0.00274 -0.00017 -0.00001 -0.00015 -0.00017 -0.00291 D17 0.01523 -0.00015 -0.00002 0.00001 -0.00001 0.01522 D18 -3.12637 0.00005 -0.00007 -0.00003 -0.00010 -3.12647 D19 -3.13920 -0.00025 0.00001 0.00014 0.00014 -3.13905 D20 0.00238 -0.00005 -0.00004 0.00009 0.00006 0.00244 D21 -3.05531 -0.00005 -0.00082 0.00003 -0.00079 -3.05610 D22 0.10017 0.00007 -0.00085 -0.00010 -0.00096 0.09921 D23 0.00884 0.00017 -0.00007 0.00006 -0.00000 0.00884 D24 3.13242 0.00032 0.00005 -0.00001 0.00004 3.13245 D25 -3.13274 -0.00007 -0.00001 0.00011 0.00010 -3.13263 D26 -0.00916 0.00008 0.00011 0.00004 0.00014 -0.00902 D27 -0.10343 0.00001 0.00091 -0.00004 0.00087 -0.10256 D28 3.03815 0.00023 0.00086 -0.00009 0.00077 3.03892 D29 -0.05127 0.00043 0.00013 -0.00013 -0.00000 -0.05127 D30 3.10481 0.00028 0.00012 -0.00006 0.00006 3.10486 D31 3.10846 0.00027 0.00002 -0.00006 -0.00004 3.10842 D32 -0.01865 0.00012 0.00000 0.00001 0.00001 -0.01864 D33 0.16338 0.00003 -0.00143 -0.00002 -0.00145 0.16193 D34 -1.91123 0.00000 -0.00140 -0.00002 -0.00142 -1.91265 D35 2.23672 -0.00000 -0.00144 -0.00003 -0.00147 2.23525 D36 -0.16187 -0.00006 0.00140 0.00007 0.00148 -0.16039 D37 1.90758 -0.00002 0.00140 0.00009 0.00148 1.90906 D38 -2.23249 -0.00002 0.00142 0.00007 0.00148 -2.23101 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002068 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.151267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.199934 0.923324 0.351725 2 6 0 -0.002552 0.095708 1.212319 3 6 0 1.200387 0.042079 2.070105 4 6 0 2.457994 0.391971 1.536916 5 6 0 3.538305 0.259021 2.368711 6 6 0 3.411408 -0.201146 3.676541 7 6 0 2.196054 -0.567811 4.209992 8 6 0 1.086287 -0.465338 3.364246 9 1 0 0.112818 -0.774853 3.727144 10 1 0 2.112106 -0.931741 5.225111 11 8 0 4.634987 -0.217232 4.282415 12 6 0 5.588801 0.122267 3.262496 13 8 0 4.854791 0.545517 2.108968 14 1 0 6.181762 -0.763636 3.016025 15 1 0 6.216495 0.940612 3.615052 16 1 0 2.544743 0.764123 0.524876 17 1 0 -0.786095 -0.649886 1.462642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210177 0.000000 3 C 2.385439 1.478423 0.000000 4 C 2.958310 2.499485 1.410068 0.000000 5 C 4.299298 3.728483 2.366873 1.369901 0.000000 6 C 5.035933 4.220857 2.743794 2.416356 1.392219 7 C 4.780216 3.776264 2.437711 2.852215 2.423965 8 C 3.557812 2.476112 1.394737 2.440429 2.743752 9 H 3.791447 2.663743 2.143819 3.414444 3.827296 10 H 5.704094 4.650799 3.425437 3.933781 3.407488 11 O 6.334639 5.570475 4.093658 3.556430 2.256500 12 C 6.528685 5.955431 4.548231 3.585013 2.241002 13 O 5.364782 4.959848 3.689123 2.468898 1.372109 14 H 7.118312 6.499044 5.134008 4.170088 2.907354 15 H 7.198622 6.720382 5.324994 4.329663 3.031606 16 H 2.754737 2.721777 2.171721 1.081780 2.154536 17 H 2.013134 1.110185 2.189506 3.408093 4.510821 6 7 8 9 10 6 C 0.000000 7 C 1.376989 0.000000 8 C 2.360828 1.399061 0.000000 9 H 3.348492 2.148460 1.084037 0.000000 10 H 2.149424 1.081646 2.175467 2.503133 0.000000 11 O 1.365463 2.465065 3.673944 4.590129 2.786419 12 C 2.239882 3.589525 4.541835 5.568403 4.129188 13 O 2.257907 3.566887 4.098679 5.181523 4.406241 14 H 2.903022 4.165306 5.116063 6.110474 4.633618 15 H 3.029176 4.335117 5.325283 6.341156 4.789990 16 H 3.408202 3.933919 3.420627 4.305488 5.015510 17 H 4.766733 4.055599 2.675065 2.439596 4.757645 11 12 13 14 15 11 O 0.000000 12 C 1.437099 0.000000 13 O 2.313865 1.431272 0.000000 14 H 2.072393 1.094155 2.073038 0.000000 15 H 2.070542 1.089947 2.068484 1.806793 0.000000 16 H 4.410361 4.144012 2.809531 4.665596 4.802302 17 H 6.125883 6.668958 5.802269 7.139816 7.496588 16 17 16 H 0.000000 17 H 3.738088 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9253130 0.7401775 0.5967100 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.2125802570 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.03D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000122 0.000223 0.000044 Rot= 1.000000 0.000001 -0.000015 0.000054 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(RB3LYP) = -534.263138048 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003479259 -0.004530419 -0.005159400 2 6 -0.005553964 0.009467114 0.008370694 3 6 0.003012023 -0.010884703 -0.004904484 4 6 -0.000938137 0.005948719 0.001689325 5 6 0.000002139 0.000001120 0.000006255 6 6 0.000011349 0.000001733 -0.000003763 7 6 -0.000011347 0.000000280 0.000000272 8 6 -0.000002677 -0.000000844 0.000000828 9 1 0.000000514 -0.000000902 0.000002507 10 1 0.000000739 0.000000152 0.000000048 11 8 -0.000003791 -0.000003607 0.000000146 12 6 0.000000847 0.000001778 0.000002514 13 8 0.000001921 -0.000001021 -0.000007791 14 1 -0.000002223 -0.000000451 0.000000641 15 1 -0.000000500 -0.000000276 0.000000419 16 1 -0.000002777 -0.000000198 0.000000432 17 1 0.000006625 0.000001524 0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.010884703 RMS 0.002938972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008312348 RMS 0.001189237 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 37 out of 41 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 1 2 3 4 DE= -1.51D-08 DEPred=-1.15D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.01D-03 DXMaxT set to 9.78D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00066 0.01391 0.01693 0.01940 0.02114 Eigenvalues --- 0.02154 0.02214 0.02438 0.02825 0.03015 Eigenvalues --- 0.04525 0.08630 0.09539 0.09755 0.11486 Eigenvalues --- 0.12312 0.13524 0.15362 0.16472 0.17835 Eigenvalues --- 0.19588 0.21152 0.22265 0.22621 0.23956 Eigenvalues --- 0.26404 0.30646 0.30749 0.31711 0.32054 Eigenvalues --- 0.34510 0.34832 0.35428 0.35623 0.35804 Eigenvalues --- 0.35933 0.39249 0.40817 0.42957 0.46557 Eigenvalues --- 0.47930 0.49669 0.51216 0.914471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.21544733D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.58064 -0.58064 0.00000 Iteration 1 RMS(Cart)= 0.00029410 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28690 0.00000 0.00001 -0.00000 0.00000 2.28691 R2 2.79382 -0.00000 0.00001 -0.00001 -0.00000 2.79381 R3 2.09795 -0.00001 -0.00001 -0.00000 -0.00002 2.09793 R4 2.66464 -0.00004 -0.00002 0.00001 -0.00001 2.66463 R5 2.63567 -0.00004 0.00002 -0.00001 0.00001 2.63568 R6 2.58874 0.00001 0.00002 -0.00001 0.00001 2.58875 R7 2.04427 -0.00000 -0.00000 0.00000 -0.00000 2.04427 R8 2.63091 0.00004 -0.00001 -0.00000 -0.00001 2.63090 R9 2.59291 0.00000 -0.00002 0.00001 -0.00001 2.59290 R10 2.60213 0.00004 0.00000 0.00001 0.00002 2.60215 R11 2.58035 -0.00001 -0.00001 -0.00001 -0.00002 2.58033 R12 2.64384 -0.00001 -0.00000 -0.00001 -0.00001 2.64383 R13 2.04402 -0.00000 0.00000 -0.00000 0.00000 2.04402 R14 2.04853 0.00000 -0.00001 0.00000 -0.00000 2.04853 R15 2.71572 -0.00000 0.00004 -0.00003 0.00002 2.71574 R16 2.70471 0.00001 0.00003 -0.00000 0.00003 2.70474 R17 2.06765 -0.00000 -0.00003 0.00001 -0.00003 2.06763 R18 2.05970 -0.00000 0.00001 0.00001 0.00002 2.05972 A1 2.17744 0.00017 -0.00005 0.00002 -0.00003 2.17742 A2 2.09962 0.00018 0.00001 0.00002 0.00003 2.09965 A3 2.00323 0.00017 0.00004 -0.00004 -0.00000 2.00323 A4 2.09127 0.00000 -0.00004 0.00004 0.00000 2.09128 A5 2.07715 -0.00001 0.00002 -0.00003 -0.00001 2.07714 A6 2.11075 0.00019 0.00001 -0.00001 0.00001 2.11075 A7 2.03718 -0.00008 -0.00000 0.00001 0.00000 2.03718 A8 2.10672 0.00005 -0.00000 -0.00002 -0.00002 2.10670 A9 2.13909 0.00004 0.00000 0.00002 0.00002 2.13911 A10 2.13009 -0.00001 -0.00001 -0.00000 -0.00001 2.13008 A11 2.24136 0.00001 -0.00002 0.00000 -0.00001 2.24135 A12 1.91165 0.00000 0.00003 -0.00000 0.00002 1.91168 A13 2.13221 0.00003 0.00000 -0.00000 0.00000 2.13221 A14 1.91669 -0.00001 0.00003 -0.00001 0.00002 1.91671 A15 2.23429 -0.00002 -0.00003 0.00001 -0.00002 2.23427 A16 2.03355 0.00000 0.00001 -0.00000 0.00001 2.03356 A17 2.11960 0.00000 0.00000 -0.00001 -0.00001 2.11959 A18 2.12988 -0.00000 -0.00001 0.00001 0.00000 2.12988 A19 2.12077 -0.00008 -0.00002 0.00000 -0.00001 2.12076 A20 2.08055 0.00005 -0.00000 0.00002 0.00002 2.08056 A21 2.08178 0.00003 0.00002 -0.00002 -0.00000 2.08178 A22 1.85152 0.00001 0.00004 0.00001 0.00005 1.85157 A23 1.87703 -0.00000 0.00003 0.00000 0.00003 1.87706 A24 1.90528 0.00002 0.00000 -0.00001 -0.00001 1.90527 A25 1.90714 -0.00003 -0.00001 -0.00000 -0.00001 1.90713 A26 1.91326 0.00001 -0.00003 0.00001 -0.00001 1.91325 A27 1.91135 -0.00001 -0.00002 0.00002 -0.00000 1.91135 A28 1.94838 0.00000 0.00002 -0.00002 0.00000 1.94838 A29 1.85223 -0.00001 0.00005 -0.00001 0.00004 1.85227 D1 -0.62832 0.00831 -0.00000 0.00000 0.00000 -0.62832 D2 2.60855 0.00614 0.00009 -0.00007 0.00002 2.60857 D3 2.59505 0.00109 -0.00005 0.00002 -0.00003 2.59501 D4 -0.45127 -0.00108 0.00004 -0.00006 -0.00002 -0.45129 D5 -3.08923 -0.00119 0.00008 -0.00007 0.00000 -3.08922 D6 0.07281 -0.00134 0.00008 -0.00008 -0.00001 0.07281 D7 -0.04478 0.00102 -0.00002 0.00000 -0.00001 -0.04479 D8 3.11726 0.00087 -0.00001 -0.00001 -0.00002 3.11724 D9 3.11641 0.00115 -0.00008 0.00008 -0.00001 3.11641 D10 -0.03971 0.00130 -0.00012 0.00010 -0.00002 -0.03973 D11 0.07119 -0.00104 0.00001 -0.00000 0.00001 0.07120 D12 -3.08493 -0.00089 -0.00002 0.00001 -0.00001 -3.08493 D13 0.00269 -0.00045 0.00001 -0.00000 0.00001 0.00270 D14 -3.12365 -0.00032 -0.00009 -0.00003 -0.00012 -3.12377 D15 3.12343 -0.00029 0.00001 0.00001 0.00002 3.12344 D16 -0.00291 -0.00017 -0.00010 -0.00002 -0.00011 -0.00302 D17 0.01522 -0.00015 -0.00001 0.00000 -0.00000 0.01522 D18 -3.12647 0.00005 -0.00006 -0.00002 -0.00008 -3.12655 D19 -3.13905 -0.00025 0.00008 0.00002 0.00011 -3.13895 D20 0.00244 -0.00005 0.00003 -0.00000 0.00003 0.00247 D21 -3.05610 -0.00005 -0.00046 0.00001 -0.00045 -3.05655 D22 0.09921 0.00007 -0.00056 -0.00001 -0.00056 0.09865 D23 0.00884 0.00017 -0.00000 0.00000 0.00000 0.00884 D24 3.13245 0.00032 0.00002 -0.00003 -0.00001 3.13244 D25 -3.13263 -0.00007 0.00006 0.00003 0.00009 -3.13254 D26 -0.00902 0.00008 0.00008 -0.00001 0.00007 -0.00894 D27 -0.10256 0.00001 0.00050 0.00001 0.00051 -0.10205 D28 3.03892 0.00023 0.00045 -0.00002 0.00043 3.03936 D29 -0.05127 0.00043 -0.00000 -0.00000 -0.00000 -0.05127 D30 3.10486 0.00028 0.00003 -0.00002 0.00001 3.10488 D31 3.10842 0.00027 -0.00002 0.00003 0.00001 3.10843 D32 -0.01864 0.00012 0.00001 0.00002 0.00003 -0.01861 D33 0.16193 0.00003 -0.00084 -0.00001 -0.00085 0.16108 D34 -1.91265 0.00000 -0.00082 -0.00003 -0.00085 -1.91350 D35 2.23525 0.00000 -0.00085 0.00001 -0.00084 2.23441 D36 -0.16039 -0.00006 0.00086 0.00001 0.00087 -0.15952 D37 1.90906 -0.00002 0.00086 0.00001 0.00087 1.90993 D38 -2.23101 -0.00002 0.00086 0.00001 0.00087 -2.23014 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-5.392224D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2102 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4784 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1102 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4101 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3947 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3699 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0818 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3922 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3721 -DE/DX = 0.0 ! ! R10 R(6,7) 1.377 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3655 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3991 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R14 R(8,9) 1.084 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4371 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4313 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0942 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0899 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.7584 -DE/DX = 0.0002 ! ! A2 A(1,2,17) 120.2996 -DE/DX = 0.0002 ! ! A3 A(3,2,17) 114.7765 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.8212 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.0117 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9369 -DE/DX = 0.0002 ! ! A7 A(3,4,5) 116.7218 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 120.7063 -DE/DX = 0.0 ! ! A9 A(5,4,16) 122.5611 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0451 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.4206 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.5296 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.1666 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8181 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.0153 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.5141 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4444 -DE/DX = 0.0 ! ! A18 A(8,7,10) 122.0332 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.5112 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.2065 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.2772 -DE/DX = 0.0 ! ! A22 A(6,11,12) 106.0844 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.546 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1644 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2708 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.6217 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5121 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6339 -DE/DX = 0.0 ! ! A29 A(5,13,12) 106.1251 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -35.9999 -DE/DX = 0.0083 ! ! D2 D(1,2,3,8) 149.4591 -DE/DX = 0.0061 ! ! D3 D(17,2,3,4) 148.6852 -DE/DX = 0.0011 ! ! D4 D(17,2,3,8) -25.8559 -DE/DX = -0.0011 ! ! D5 D(2,3,4,5) -176.9996 -DE/DX = -0.0012 ! ! D6 D(2,3,4,16) 4.1718 -DE/DX = -0.0013 ! ! D7 D(8,3,4,5) -2.5657 -DE/DX = 0.001 ! ! D8 D(8,3,4,16) 178.6057 -DE/DX = 0.0009 ! ! D9 D(2,3,8,7) 178.5573 -DE/DX = 0.0011 ! ! D10 D(2,3,8,9) -2.2751 -DE/DX = 0.0013 ! ! D11 D(4,3,8,7) 4.0791 -DE/DX = -0.001 ! ! D12 D(4,3,8,9) -176.7533 -DE/DX = -0.0009 ! ! D13 D(3,4,5,6) 0.1541 -DE/DX = -0.0004 ! ! D14 D(3,4,5,13) -178.9718 -DE/DX = -0.0003 ! ! D15 D(16,4,5,6) 178.9591 -DE/DX = -0.0003 ! ! D16 D(16,4,5,13) -0.1668 -DE/DX = -0.0002 ! ! D17 D(4,5,6,7) 0.8722 -DE/DX = -0.0001 ! ! D18 D(4,5,6,11) -179.1337 -DE/DX = 0.0001 ! ! D19 D(13,5,6,7) -179.8545 -DE/DX = -0.0003 ! ! D20 D(13,5,6,11) 0.1397 -DE/DX = -0.0001 ! ! D21 D(4,5,13,12) -175.1017 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 5.6845 -DE/DX = 0.0001 ! ! D23 D(5,6,7,8) 0.5064 -DE/DX = 0.0002 ! ! D24 D(5,6,7,10) 179.4764 -DE/DX = 0.0003 ! ! D25 D(11,6,7,8) -179.4867 -DE/DX = -0.0001 ! ! D26 D(11,6,7,10) -0.5166 -DE/DX = 0.0001 ! ! D27 D(5,6,11,12) -5.8762 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.1175 -DE/DX = 0.0002 ! ! D29 D(6,7,8,3) -2.9373 -DE/DX = 0.0004 ! ! D30 D(6,7,8,9) 177.8957 -DE/DX = 0.0003 ! ! D31 D(10,7,8,3) 178.0993 -DE/DX = 0.0003 ! ! D32 D(10,7,8,9) -1.0678 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 9.278 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -109.5867 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 128.0707 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -9.1897 -DE/DX = -0.0001 ! ! D37 D(14,12,13,5) 109.3812 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -127.8273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01273588 RMS(Int)= 0.01111505 Iteration 2 RMS(Cart)= 0.00043941 RMS(Int)= 0.01110704 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.01110704 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01110704 Iteration 1 RMS(Cart)= 0.00535649 RMS(Int)= 0.00472017 Iteration 2 RMS(Cart)= 0.00226984 RMS(Int)= 0.00526496 Iteration 3 RMS(Cart)= 0.00096368 RMS(Int)= 0.00577349 Iteration 4 RMS(Cart)= 0.00040950 RMS(Int)= 0.00602634 Iteration 5 RMS(Cart)= 0.00017407 RMS(Int)= 0.00613948 Iteration 6 RMS(Cart)= 0.00007401 RMS(Int)= 0.00618854 Iteration 7 RMS(Cart)= 0.00003147 RMS(Int)= 0.00620957 Iteration 8 RMS(Cart)= 0.00001338 RMS(Int)= 0.00621854 Iteration 9 RMS(Cart)= 0.00000569 RMS(Int)= 0.00622236 Iteration 10 RMS(Cart)= 0.00000242 RMS(Int)= 0.00622398 Iteration 11 RMS(Cart)= 0.00000103 RMS(Int)= 0.00622468 Iteration 12 RMS(Cart)= 0.00000044 RMS(Int)= 0.00622497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.150685 0.874939 0.296077 2 6 0 -0.011822 0.117483 1.230161 3 6 0 1.198518 0.033628 2.075065 4 6 0 2.451923 0.398365 1.542630 5 6 0 3.534784 0.261351 2.370539 6 6 0 3.411861 -0.207177 3.676067 7 6 0 2.197916 -0.575572 4.212243 8 6 0 1.085455 -0.469763 3.370555 9 1 0 0.112066 -0.775649 3.736732 10 1 0 2.116732 -0.940731 5.227146 11 8 0 4.637030 -0.224651 4.278628 12 6 0 5.587687 0.123883 3.258829 13 8 0 4.849919 0.553048 2.109785 14 1 0 6.182830 -0.758501 3.005145 15 1 0 6.213615 0.941752 3.615633 16 1 0 2.534145 0.781506 0.534316 17 1 0 -0.803616 -0.620930 1.475737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210593 0.000000 3 C 2.385990 1.478451 0.000000 4 C 2.924823 2.499314 1.409803 0.000000 5 C 4.273472 3.728213 2.365862 1.369961 0.000000 6 C 5.028622 4.220126 2.742277 2.416550 1.392491 7 C 4.791269 3.775722 2.436689 2.853051 2.424774 8 C 3.576126 2.475916 1.394446 2.441759 2.744772 9 H 3.825125 2.663819 2.143932 3.415746 3.828427 10 H 5.723047 4.650424 3.424632 3.934614 3.408237 11 O 6.323924 5.569742 4.092159 3.556476 2.256534 12 C 6.501608 5.955673 4.546895 3.585205 2.241064 13 O 5.329090 4.959837 3.688324 2.469003 1.372101 14 H 7.079589 6.503201 5.131850 4.170965 2.907743 15 H 7.178317 6.717586 5.324401 4.329311 3.031393 16 H 2.696998 2.721594 2.171895 1.081784 2.154891 17 H 2.013837 1.110180 2.190018 3.412033 4.516725 6 7 8 9 10 6 C 0.000000 7 C 1.377266 0.000000 8 C 2.361028 1.399001 0.000000 9 H 3.348953 2.148700 1.084038 0.000000 10 H 2.149723 1.081647 2.175379 2.503452 0.000000 11 O 1.365439 2.465122 3.674011 4.590484 2.786460 12 C 2.240069 3.590096 4.542576 5.569559 4.129795 13 O 2.258139 3.567525 4.099619 5.182629 4.406771 14 H 2.903853 4.167743 5.118606 6.114711 4.637202 15 H 3.028781 4.334058 5.324516 6.339798 4.788024 16 H 3.408589 3.934699 3.421787 4.306584 5.016272 17 H 4.773142 4.061984 2.679883 2.444281 4.764847 11 12 13 14 15 11 O 0.000000 12 C 1.437086 0.000000 13 O 2.313875 1.431358 0.000000 14 H 2.072740 1.094144 2.073278 0.000000 15 H 2.070189 1.089956 2.068413 1.806793 0.000000 16 H 4.410708 4.144823 2.810179 4.667925 4.801947 17 H 6.133014 6.677044 5.808847 7.153212 7.500844 16 17 16 H 0.000000 17 H 3.740822 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9057707 0.7441190 0.5973638 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.3715938025 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.02D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.020264 -0.031592 -0.020121 Rot= 0.999997 0.002103 0.001506 -0.000347 Ang= 0.30 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(RB3LYP) = -534.264582666 A.U. after 14 cycles NFock= 14 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000876467 -0.001218401 -0.000848432 2 6 0.002031046 -0.000990210 -0.002173318 3 6 -0.000933334 -0.004863401 -0.002007070 4 6 -0.000038921 0.004708176 0.001623317 5 6 -0.000361736 -0.000002943 -0.000424071 6 6 0.000022142 -0.000035322 0.000361661 7 6 0.000142241 -0.000331016 0.000074486 8 6 0.000690911 -0.000494888 0.000154170 9 1 -0.000012031 0.000109047 -0.000046441 10 1 0.000081483 -0.000044264 -0.000005908 11 8 -0.000279137 -0.000105935 -0.000086821 12 6 0.000019911 0.000208785 -0.000079102 13 8 -0.000029278 -0.000079019 0.000149495 14 1 -0.000059090 -0.000016385 0.000023608 15 1 0.000022855 -0.000020066 -0.000016122 16 1 -0.000256687 -0.000140363 -0.000002872 17 1 -0.001916842 0.003316205 0.003303420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004863401 RMS 0.001352965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005457285 RMS 0.000837199 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 38 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00066 0.01386 0.01691 0.01940 0.02113 Eigenvalues --- 0.02154 0.02214 0.02438 0.02828 0.03015 Eigenvalues --- 0.04512 0.08630 0.09539 0.09755 0.11488 Eigenvalues --- 0.12312 0.13524 0.15363 0.16472 0.17841 Eigenvalues --- 0.19582 0.21163 0.22272 0.22622 0.23953 Eigenvalues --- 0.26398 0.30648 0.30753 0.31712 0.32055 Eigenvalues --- 0.34512 0.34834 0.35428 0.35623 0.35804 Eigenvalues --- 0.35934 0.39251 0.40818 0.42960 0.46557 Eigenvalues --- 0.47930 0.49671 0.51216 0.914471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21254633D-03 EMin= 6.56325679D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02436838 RMS(Int)= 0.00151695 Iteration 2 RMS(Cart)= 0.00141317 RMS(Int)= 0.00039431 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00039430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039430 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28769 -0.00021 0.00000 0.00083 0.00083 2.28852 R2 2.79387 -0.00091 0.00000 -0.00589 -0.00589 2.78798 R3 2.09794 -0.00011 0.00000 -0.00009 -0.00009 2.09784 R4 2.66414 0.00000 0.00000 0.00196 0.00197 2.66611 R5 2.63512 0.00039 0.00000 0.00079 0.00079 2.63591 R6 2.58885 -0.00032 0.00000 -0.00209 -0.00209 2.58676 R7 2.04428 -0.00007 0.00000 -0.00004 -0.00004 2.04424 R8 2.63143 0.00027 0.00000 0.00171 0.00171 2.63314 R9 2.59289 -0.00007 0.00000 -0.00008 -0.00008 2.59282 R10 2.60266 -0.00027 0.00000 -0.00054 -0.00055 2.60211 R11 2.58031 -0.00027 0.00000 -0.00200 -0.00200 2.57830 R12 2.64373 0.00001 0.00000 -0.00018 -0.00018 2.64355 R13 2.04402 0.00000 0.00000 -0.00005 -0.00005 2.04396 R14 2.04853 -0.00004 0.00000 0.00004 0.00004 2.04858 R15 2.71570 0.00003 0.00000 0.00103 0.00103 2.71673 R16 2.70487 -0.00010 0.00000 -0.00100 -0.00100 2.70388 R17 2.06763 -0.00002 0.00000 -0.00022 -0.00022 2.06741 R18 2.05972 -0.00001 0.00000 -0.00003 -0.00003 2.05969 A1 2.17772 -0.00022 0.00000 0.00395 0.00186 2.17957 A2 2.10022 0.00029 0.00000 0.00229 0.00018 2.10040 A3 2.00395 0.00009 0.00000 -0.00052 -0.00261 2.00134 A4 2.09132 -0.00034 0.00000 0.00131 0.00125 2.09257 A5 2.07718 0.00060 0.00000 -0.00006 -0.00012 2.07706 A6 2.11338 -0.00020 0.00000 -0.00214 -0.00218 2.11120 A7 2.03603 -0.00001 0.00000 0.00071 0.00072 2.03675 A8 2.10740 -0.00027 0.00000 -0.00340 -0.00341 2.10400 A9 2.13961 0.00028 0.00000 0.00270 0.00270 2.14231 A10 2.12994 0.00015 0.00000 0.00021 0.00021 2.13015 A11 2.24146 -0.00003 0.00000 0.00072 0.00072 2.24218 A12 1.91167 -0.00012 0.00000 -0.00090 -0.00090 1.91077 A13 2.13270 0.00005 0.00000 0.00022 0.00021 2.13291 A14 1.91647 0.00003 0.00000 0.00029 0.00029 1.91677 A15 2.23401 -0.00009 0.00000 -0.00051 -0.00050 2.23350 A16 2.03358 -0.00019 0.00000 -0.00096 -0.00097 2.03261 A17 2.11968 0.00002 0.00000 -0.00007 -0.00007 2.11962 A18 2.12982 0.00017 0.00000 0.00103 0.00103 2.13085 A19 2.11972 0.00022 0.00000 0.00182 0.00182 2.12154 A20 2.08115 -0.00018 0.00000 -0.00212 -0.00212 2.07903 A21 2.08226 -0.00004 0.00000 0.00031 0.00030 2.08256 A22 1.85178 0.00002 0.00000 0.00060 0.00060 1.85238 A23 1.87697 0.00001 0.00000 -0.00031 -0.00031 1.87666 A24 1.90579 -0.00005 0.00000 -0.00112 -0.00112 1.90467 A25 1.90665 0.00003 0.00000 0.00009 0.00009 1.90673 A26 1.91350 -0.00001 0.00000 0.00046 0.00046 1.91397 A27 1.91113 0.00002 0.00000 0.00060 0.00060 1.91173 A28 1.94838 0.00001 0.00000 0.00025 0.00025 1.94864 A29 1.85223 0.00006 0.00000 0.00101 0.00101 1.85324 D1 -0.47124 0.00225 0.00000 0.00000 0.00001 -0.47124 D2 2.72463 0.00095 0.00000 0.01868 0.01872 2.74335 D3 2.61552 0.00546 0.00000 0.12072 0.12065 2.73616 D4 -0.47180 0.00416 0.00000 0.13940 0.13936 -0.33244 D5 -3.11166 -0.00066 0.00000 0.00866 0.00867 -3.10299 D6 0.04753 -0.00083 0.00000 0.00807 0.00808 0.05561 D7 -0.02550 0.00069 0.00000 -0.01035 -0.01035 -0.03585 D8 3.13369 0.00053 0.00000 -0.01094 -0.01094 3.12276 D9 3.13810 0.00052 0.00000 -0.01242 -0.01241 3.12569 D10 -0.01524 0.00072 0.00000 -0.01226 -0.01226 -0.02750 D11 0.05150 -0.00079 0.00000 0.00640 0.00639 0.05789 D12 -3.10184 -0.00059 0.00000 0.00655 0.00655 -3.09529 D13 -0.00572 -0.00025 0.00000 0.00753 0.00754 0.00182 D14 -3.12978 -0.00020 0.00000 0.00473 0.00473 -3.12505 D15 3.11791 -0.00009 0.00000 0.00807 0.00808 3.12599 D16 -0.00615 -0.00004 0.00000 0.00526 0.00527 -0.00088 D17 0.01246 -0.00010 0.00000 -0.00046 -0.00046 0.01201 D18 -3.12557 0.00001 0.00000 -0.00268 -0.00269 -3.12825 D19 3.13948 -0.00015 0.00000 0.00189 0.00189 3.14137 D20 0.00145 -0.00004 0.00000 -0.00034 -0.00034 0.00111 D21 -3.05740 -0.00003 0.00000 0.00059 0.00059 -3.05681 D22 0.09997 0.00002 0.00000 -0.00194 -0.00194 0.09802 D23 0.01197 0.00003 0.00000 -0.00390 -0.00390 0.00807 D24 3.13844 0.00018 0.00000 -0.00417 -0.00418 3.13426 D25 -3.13387 -0.00010 0.00000 -0.00124 -0.00124 -3.13511 D26 -0.00740 0.00005 0.00000 -0.00152 -0.00152 -0.00892 D27 -0.10179 0.00005 0.00000 0.00255 0.00255 -0.09924 D28 3.04362 0.00016 0.00000 0.00016 0.00015 3.04378 D29 -0.04323 0.00041 0.00000 0.00086 0.00085 -0.04238 D30 3.11012 0.00021 0.00000 0.00072 0.00072 3.11083 D31 3.11358 0.00026 0.00000 0.00115 0.00115 3.11472 D32 -0.01626 0.00006 0.00000 0.00101 0.00101 -0.01525 D33 0.16164 -0.00003 0.00000 -0.00373 -0.00373 0.15791 D34 -1.91348 0.00001 0.00000 -0.00348 -0.00348 -1.91697 D35 2.23440 0.00001 0.00000 -0.00314 -0.00314 2.23126 D36 -0.16066 0.00001 0.00000 0.00351 0.00351 -0.15715 D37 1.90951 -0.00006 0.00000 0.00225 0.00225 1.91175 D38 -2.23054 -0.00004 0.00000 0.00325 0.00326 -2.22729 Item Value Threshold Converged? Maximum Force 0.005163 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.131017 0.001800 NO RMS Displacement 0.024312 0.001200 NO Predicted change in Energy=-6.285111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.142963 0.847655 0.274642 2 6 0 -0.003424 0.102261 1.218845 3 6 0 1.200928 0.032810 2.068151 4 6 0 2.457048 0.395707 1.538106 5 6 0 3.536858 0.262236 2.368741 6 6 0 3.411932 -0.209816 3.673774 7 6 0 2.198370 -0.584605 4.205628 8 6 0 1.087983 -0.477005 3.361589 9 1 0 0.114151 -0.786785 3.723359 10 1 0 2.116554 -0.955759 5.218273 11 8 0 4.634633 -0.225978 4.278976 12 6 0 5.587772 0.130433 3.263453 13 8 0 4.852115 0.557576 2.112960 14 1 0 6.188215 -0.748558 3.010979 15 1 0 6.207898 0.950738 3.624728 16 1 0 2.539072 0.774132 0.528016 17 1 0 -0.838786 -0.552064 1.545068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211034 0.000000 3 C 2.384678 1.475333 0.000000 4 C 2.925860 2.498392 1.410844 0.000000 5 C 4.274232 3.725782 2.366339 1.368853 0.000000 6 C 5.030867 4.217668 2.743252 2.416514 1.393395 7 C 4.794357 3.773666 2.438217 2.853699 2.425457 8 C 3.577596 2.473473 1.394866 2.441527 2.743941 9 H 3.825069 2.660229 2.143020 3.415082 3.827578 10 H 5.726885 4.648563 3.426209 3.935229 3.408901 11 O 6.325568 5.566302 4.092072 3.555382 2.256648 12 C 6.502979 5.953377 4.547822 3.584498 2.241457 13 O 5.330513 4.958126 3.688978 2.468401 1.372061 14 H 7.079495 6.501695 5.135416 4.171367 2.909272 15 H 7.181027 6.714813 5.323089 4.327924 3.030840 16 H 2.694980 2.718996 2.170761 1.081765 2.155432 17 H 2.014290 1.110131 2.185435 3.429408 4.526343 6 7 8 9 10 6 C 0.000000 7 C 1.376978 0.000000 8 C 2.359998 1.398906 0.000000 9 H 3.348240 2.148820 1.084062 0.000000 10 H 2.149398 1.081619 2.175877 2.504583 0.000000 11 O 1.364379 2.463609 3.671967 4.588897 2.784884 12 C 2.240182 3.589849 4.541664 5.568961 4.129224 13 O 2.258132 3.567380 4.098551 5.181602 4.406410 14 H 2.904701 4.168085 5.119476 6.115815 4.636109 15 H 3.027659 4.332556 5.321769 6.337386 4.786775 16 H 3.409668 3.935362 3.420547 4.304291 5.016927 17 H 4.766249 4.037815 2.649117 2.389170 4.731748 11 12 13 14 15 11 O 0.000000 12 C 1.437634 0.000000 13 O 2.313630 1.430831 0.000000 14 H 2.072323 1.094029 2.073062 0.000000 15 H 2.070716 1.089943 2.068373 1.806842 0.000000 16 H 4.411497 4.146268 2.812315 4.669040 4.804280 17 H 6.126900 6.687249 5.825818 7.180964 7.499277 16 17 16 H 0.000000 17 H 3.768702 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9076632 0.7443440 0.5972024 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.4451952550 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.01D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.017108 -0.027978 -0.020587 Rot= 0.999998 0.000715 0.001313 -0.001318 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.265194574 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002464108 -0.004358422 -0.003583332 2 6 -0.004019891 0.008539792 0.005878588 3 6 0.002329676 -0.008900227 -0.003762257 4 6 -0.000844820 0.004738475 0.001357729 5 6 -0.000012352 -0.000084816 0.000145721 6 6 -0.000019526 -0.000000131 -0.000084647 7 6 0.000004022 -0.000025701 -0.000029717 8 6 0.000009209 0.000005337 0.000009046 9 1 0.000007042 0.000018441 0.000013995 10 1 0.000000407 -0.000002586 -0.000001539 11 8 0.000115768 0.000008778 0.000013178 12 6 -0.000112990 0.000019771 0.000053438 13 8 0.000054039 0.000010026 -0.000036335 14 1 0.000008133 0.000000497 -0.000016566 15 1 0.000015517 0.000001055 0.000006631 16 1 -0.000019351 -0.000003425 0.000012190 17 1 0.000021009 0.000033136 0.000023878 ------------------------------------------------------------------- Cartesian Forces: Max 0.008900227 RMS 0.002365750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006630669 RMS 0.000949285 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 38 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.12D-04 DEPred=-6.29D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.6449D+00 5.6512D-01 Trust test= 9.74D-01 RLast= 1.88D-01 DXMaxT set to 9.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.01403 0.01694 0.01941 0.02116 Eigenvalues --- 0.02155 0.02214 0.02438 0.02834 0.03012 Eigenvalues --- 0.04586 0.08631 0.09539 0.09753 0.11487 Eigenvalues --- 0.12311 0.13522 0.15363 0.16471 0.17838 Eigenvalues --- 0.19579 0.21157 0.22268 0.22625 0.23951 Eigenvalues --- 0.26399 0.30649 0.30752 0.31712 0.32055 Eigenvalues --- 0.34514 0.34836 0.35429 0.35624 0.35804 Eigenvalues --- 0.35935 0.39251 0.40818 0.42961 0.46558 Eigenvalues --- 0.47930 0.49670 0.51219 0.914431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.67128917D-07 EMin= 6.57884454D-04 Quartic linear search produced a step of 0.00696. Iteration 1 RMS(Cart)= 0.00320342 RMS(Int)= 0.00000982 Iteration 2 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28852 -0.00017 0.00001 -0.00017 -0.00016 2.28836 R2 2.78798 0.00012 -0.00004 0.00041 0.00037 2.78835 R3 2.09784 -0.00003 -0.00000 -0.00015 -0.00015 2.09769 R4 2.66611 -0.00009 0.00001 -0.00011 -0.00009 2.66602 R5 2.63591 -0.00001 0.00001 0.00000 0.00001 2.63592 R6 2.58676 0.00008 -0.00001 0.00015 0.00013 2.58689 R7 2.04424 -0.00001 -0.00000 -0.00004 -0.00004 2.04420 R8 2.63314 -0.00004 0.00001 -0.00026 -0.00024 2.63289 R9 2.59282 0.00003 -0.00000 0.00001 0.00001 2.59283 R10 2.60211 0.00002 -0.00000 0.00001 0.00001 2.60212 R11 2.57830 0.00007 -0.00001 0.00009 0.00008 2.57838 R12 2.64355 0.00000 -0.00000 0.00001 0.00001 2.64355 R13 2.04396 -0.00000 -0.00000 0.00000 0.00000 2.04396 R14 2.04858 -0.00001 0.00000 -0.00001 -0.00001 2.04857 R15 2.71673 -0.00006 0.00001 -0.00010 -0.00009 2.71664 R16 2.70388 -0.00000 -0.00001 0.00016 0.00015 2.70403 R17 2.06741 0.00001 -0.00000 -0.00018 -0.00018 2.06723 R18 2.05969 0.00001 -0.00000 0.00024 0.00024 2.05993 A1 2.17957 0.00002 0.00001 -0.00045 -0.00046 2.17912 A2 2.10040 0.00017 0.00000 0.00036 0.00035 2.10075 A3 2.00134 0.00013 -0.00002 0.00011 0.00008 2.00142 A4 2.09257 -0.00011 0.00001 -0.00073 -0.00073 2.09184 A5 2.07706 0.00010 -0.00000 0.00066 0.00066 2.07773 A6 2.11120 0.00012 -0.00002 -0.00003 -0.00004 2.11116 A7 2.03675 -0.00006 0.00000 -0.00001 -0.00000 2.03675 A8 2.10400 0.00002 -0.00002 -0.00010 -0.00012 2.10387 A9 2.14231 0.00005 0.00002 0.00010 0.00012 2.14243 A10 2.13015 0.00002 0.00000 0.00009 0.00009 2.13024 A11 2.24218 -0.00003 0.00001 -0.00028 -0.00027 2.24191 A12 1.91077 0.00001 -0.00001 0.00021 0.00019 1.91097 A13 2.13291 -0.00000 0.00000 -0.00011 -0.00011 2.13280 A14 1.91677 -0.00000 0.00000 0.00016 0.00016 1.91693 A15 2.23350 0.00000 -0.00000 -0.00005 -0.00005 2.23345 A16 2.03261 0.00001 -0.00001 0.00012 0.00011 2.03272 A17 2.11962 -0.00000 -0.00000 0.00001 0.00001 2.11962 A18 2.13085 -0.00001 0.00001 -0.00012 -0.00011 2.13074 A19 2.12154 -0.00005 0.00001 -0.00005 -0.00004 2.12151 A20 2.07903 0.00004 -0.00001 0.00015 0.00014 2.07916 A21 2.08256 0.00001 0.00000 -0.00010 -0.00010 2.08246 A22 1.85238 -0.00002 0.00000 0.00048 0.00047 1.85285 A23 1.87666 0.00003 -0.00000 0.00039 0.00038 1.87704 A24 1.90467 0.00002 -0.00001 0.00011 0.00010 1.90477 A25 1.90673 -0.00003 0.00000 -0.00007 -0.00006 1.90667 A26 1.91397 -0.00002 0.00000 -0.00024 -0.00023 1.91374 A27 1.91173 -0.00001 0.00000 0.00006 0.00007 1.91180 A28 1.94864 -0.00001 0.00000 -0.00024 -0.00024 1.94840 A29 1.85324 -0.00002 0.00001 0.00042 0.00042 1.85366 D1 -0.47124 0.00663 0.00000 0.00000 -0.00000 -0.47124 D2 2.74335 0.00491 0.00013 0.00145 0.00158 2.74493 D3 2.73616 0.00089 0.00084 -0.00035 0.00049 2.73665 D4 -0.33244 -0.00082 0.00097 0.00110 0.00207 -0.33037 D5 -3.10299 -0.00094 0.00006 0.00102 0.00108 -3.10191 D6 0.05561 -0.00105 0.00006 0.00117 0.00122 0.05684 D7 -0.03585 0.00081 -0.00007 -0.00043 -0.00051 -0.03636 D8 3.12276 0.00070 -0.00008 -0.00029 -0.00036 3.12240 D9 3.12569 0.00088 -0.00009 -0.00160 -0.00169 3.12400 D10 -0.02750 0.00101 -0.00009 -0.00165 -0.00174 -0.02924 D11 0.05789 -0.00084 0.00004 -0.00010 -0.00006 0.05783 D12 -3.09529 -0.00072 0.00005 -0.00015 -0.00011 -3.09540 D13 0.00182 -0.00035 0.00005 0.00054 0.00059 0.00241 D14 -3.12505 -0.00023 0.00003 -0.00018 -0.00015 -3.12520 D15 3.12599 -0.00023 0.00006 0.00038 0.00044 3.12643 D16 -0.00088 -0.00012 0.00004 -0.00033 -0.00030 -0.00118 D17 0.01201 -0.00012 -0.00000 -0.00011 -0.00011 0.01190 D18 -3.12825 0.00005 -0.00002 -0.00047 -0.00049 -3.12875 D19 3.14137 -0.00021 0.00001 0.00048 0.00050 -3.14132 D20 0.00111 -0.00005 -0.00000 0.00012 0.00012 0.00123 D21 -3.05681 -0.00005 0.00000 -0.00491 -0.00491 -3.06172 D22 0.09802 0.00005 -0.00001 -0.00556 -0.00557 0.09245 D23 0.00807 0.00012 -0.00003 -0.00043 -0.00046 0.00761 D24 3.13426 0.00026 -0.00003 -0.00001 -0.00004 3.13422 D25 -3.13511 -0.00008 -0.00001 0.00000 -0.00000 -3.13511 D26 -0.00892 0.00006 -0.00001 0.00042 0.00041 -0.00851 D27 -0.09924 0.00002 0.00002 0.00533 0.00535 -0.09389 D28 3.04378 0.00020 0.00000 0.00494 0.00494 3.04872 D29 -0.04238 0.00036 0.00001 0.00053 0.00053 -0.04184 D30 3.11083 0.00023 0.00000 0.00057 0.00058 3.11141 D31 3.11472 0.00022 0.00001 0.00011 0.00012 3.11484 D32 -0.01525 0.00010 0.00001 0.00015 0.00016 -0.01509 D33 0.15791 0.00001 -0.00003 -0.00868 -0.00870 0.14921 D34 -1.91697 0.00000 -0.00002 -0.00868 -0.00870 -1.92567 D35 2.23126 0.00001 -0.00002 -0.00841 -0.00844 2.22283 D36 -0.15715 -0.00004 0.00002 0.00874 0.00877 -0.14838 D37 1.91175 -0.00000 0.00002 0.00897 0.00898 1.92074 D38 -2.22729 -0.00003 0.00002 0.00856 0.00859 -2.21870 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.012752 0.001800 NO RMS Displacement 0.003203 0.001200 NO Predicted change in Energy=-4.788372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.141380 0.848199 0.273841 2 6 0 -0.003696 0.103594 1.218830 3 6 0 1.200397 0.033567 2.068798 4 6 0 2.456714 0.394381 1.537925 5 6 0 3.536853 0.259555 2.368029 6 6 0 3.412189 -0.212465 3.672960 7 6 0 2.198435 -0.585803 4.205407 8 6 0 1.087557 -0.476199 3.362268 9 1 0 0.113524 -0.784325 3.724892 10 1 0 2.116688 -0.957036 5.218029 11 8 0 4.635272 -0.230735 4.277427 12 6 0 5.588055 0.131367 3.263653 13 8 0 4.852342 0.552794 2.110991 14 1 0 6.194963 -0.743584 3.013025 15 1 0 6.202077 0.956032 3.625808 16 1 0 2.538574 0.772446 0.527711 17 1 0 -0.840206 -0.548808 1.545692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210949 0.000000 3 C 2.384504 1.475530 0.000000 4 C 2.924713 2.497999 1.410795 0.000000 5 C 4.273350 3.725650 2.366355 1.368923 0.000000 6 C 5.030593 4.217929 2.743336 2.416520 1.393266 7 C 4.794612 3.774161 2.438196 2.853582 2.425273 8 C 3.578085 2.474130 1.394869 2.441460 2.743883 9 H 3.826207 2.661294 2.143102 3.415070 3.827524 10 H 5.727368 4.649147 3.426156 3.935113 3.408733 11 O 6.325283 5.566581 4.092220 3.555525 2.256703 12 C 6.502250 5.953970 4.548493 3.585054 2.241876 13 O 5.329132 4.957706 3.688913 2.468307 1.372068 14 H 7.084218 6.508473 5.142103 4.176768 2.913393 15 H 7.175427 6.710575 5.319025 4.324633 3.028285 16 H 2.693017 2.718115 2.170624 1.081742 2.155548 17 H 2.014347 1.110052 2.185603 3.429190 4.526404 6 7 8 9 10 6 C 0.000000 7 C 1.376982 0.000000 8 C 2.360085 1.398909 0.000000 9 H 3.348269 2.148757 1.084055 0.000000 10 H 2.149406 1.081619 2.175814 2.504387 0.000000 11 O 1.364422 2.463623 3.672064 4.588895 2.784872 12 C 2.240569 3.590371 4.542395 5.569715 4.129721 13 O 2.258187 3.567381 4.098552 5.181598 4.406481 14 H 2.908854 4.173597 5.126311 6.123096 4.641113 15 H 3.025076 4.329243 5.317806 6.333177 4.783869 16 H 3.409669 3.935223 3.420421 4.304226 5.016790 17 H 4.766682 4.038414 2.649809 2.390393 4.732434 11 12 13 14 15 11 O 0.000000 12 C 1.437585 0.000000 13 O 2.313974 1.430910 0.000000 14 H 2.072284 1.093933 2.072894 0.000000 15 H 2.070724 1.090070 2.068587 1.806723 0.000000 16 H 4.411675 4.146769 2.812214 4.673789 4.801370 17 H 6.127349 6.688541 5.825650 7.189201 7.495677 16 17 16 H 0.000000 17 H 3.768044 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9069196 0.7444275 0.5971854 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.4382463572 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.00D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000440 0.000907 -0.000106 Rot= 1.000000 0.000018 -0.000067 0.000308 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(RB3LYP) = -534.265195092 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002388264 -0.004330075 -0.003697476 2 6 -0.003878538 0.008608424 0.006117629 3 6 0.002273285 -0.009011306 -0.003869193 4 6 -0.000772892 0.004746054 0.001437889 5 6 0.000009899 -0.000012802 0.000033442 6 6 0.000002156 0.000002387 -0.000028798 7 6 -0.000019452 -0.000003107 0.000000469 8 6 -0.000003266 0.000003687 -0.000004408 9 1 0.000000562 0.000006177 0.000002388 10 1 0.000005506 -0.000001983 -0.000000358 11 8 0.000025441 0.000009426 -0.000008554 12 6 -0.000043337 -0.000005497 0.000011094 13 8 0.000010089 -0.000002238 0.000005840 14 1 0.000010418 -0.000001328 -0.000002940 15 1 0.000007423 0.000001145 -0.000000882 16 1 -0.000004504 -0.000000140 0.000002419 17 1 -0.000011054 -0.000008823 0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.009011306 RMS 0.002389668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006665032 RMS 0.000953503 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 38 out of 41 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 1 2 3 DE= -5.17D-07 DEPred=-4.79D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.41D-02 DXMaxT set to 9.78D-01 ITU= 0 1 0 Eigenvalues --- 0.00065 0.01376 0.01691 0.01924 0.02116 Eigenvalues --- 0.02159 0.02214 0.02438 0.02815 0.03015 Eigenvalues --- 0.04601 0.08602 0.09564 0.09717 0.11496 Eigenvalues --- 0.12310 0.13590 0.15330 0.16457 0.17939 Eigenvalues --- 0.19707 0.21223 0.22267 0.22621 0.23976 Eigenvalues --- 0.26153 0.30484 0.30758 0.31738 0.31996 Eigenvalues --- 0.34213 0.34683 0.35321 0.35566 0.35762 Eigenvalues --- 0.35854 0.39254 0.40808 0.42958 0.46562 Eigenvalues --- 0.47931 0.49720 0.51130 0.903391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.32442215D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07168 -0.07168 Iteration 1 RMS(Cart)= 0.00022697 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28836 -0.00005 -0.00001 -0.00005 -0.00006 2.28830 R2 2.78835 0.00003 0.00003 0.00009 0.00012 2.78847 R3 2.09769 0.00001 -0.00001 0.00005 0.00004 2.09774 R4 2.66602 -0.00004 -0.00001 -0.00004 -0.00005 2.66597 R5 2.63592 -0.00003 0.00000 -0.00001 -0.00001 2.63591 R6 2.58689 0.00002 0.00001 0.00004 0.00005 2.58694 R7 2.04420 -0.00000 -0.00000 -0.00000 -0.00001 2.04419 R8 2.63289 0.00000 -0.00002 -0.00004 -0.00006 2.63283 R9 2.59283 0.00000 0.00000 -0.00001 -0.00001 2.59282 R10 2.60212 0.00003 0.00000 0.00002 0.00002 2.60214 R11 2.57838 0.00001 0.00001 0.00003 0.00004 2.57842 R12 2.64355 -0.00001 0.00000 -0.00001 -0.00001 2.64354 R13 2.04396 -0.00000 0.00000 0.00000 0.00000 2.04396 R14 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R15 2.71664 -0.00002 -0.00001 -0.00007 -0.00008 2.71656 R16 2.70403 -0.00001 0.00001 -0.00001 -0.00000 2.70402 R17 2.06723 0.00001 -0.00001 0.00002 0.00001 2.06724 R18 2.05993 0.00001 0.00002 0.00001 0.00003 2.05996 A1 2.17912 0.00012 -0.00003 0.00004 0.00001 2.17913 A2 2.10075 0.00011 0.00002 -0.00003 -0.00001 2.10074 A3 2.00142 0.00011 0.00001 -0.00001 -0.00000 2.00142 A4 2.09184 -0.00000 -0.00005 0.00002 -0.00003 2.09181 A5 2.07773 -0.00001 0.00005 -0.00006 -0.00001 2.07772 A6 2.11116 0.00012 -0.00000 0.00004 0.00003 2.11119 A7 2.03675 -0.00006 -0.00000 -0.00002 -0.00002 2.03673 A8 2.10387 0.00003 -0.00001 -0.00001 -0.00002 2.10385 A9 2.14243 0.00003 0.00001 0.00003 0.00004 2.14247 A10 2.13024 -0.00001 0.00001 -0.00001 -0.00000 2.13024 A11 2.24191 0.00000 -0.00002 0.00000 -0.00002 2.24189 A12 1.91097 0.00000 0.00001 0.00000 0.00002 1.91099 A13 2.13280 0.00002 -0.00001 0.00002 0.00001 2.13281 A14 1.91693 -0.00001 0.00001 -0.00001 -0.00000 1.91693 A15 2.23345 -0.00001 -0.00000 -0.00001 -0.00001 2.23344 A16 2.03272 -0.00000 0.00001 -0.00001 -0.00001 2.03272 A17 2.11962 -0.00000 0.00000 -0.00004 -0.00004 2.11958 A18 2.13074 0.00000 -0.00001 0.00005 0.00004 2.13078 A19 2.12151 -0.00005 -0.00000 -0.00001 -0.00001 2.12149 A20 2.07916 0.00003 0.00001 0.00001 0.00002 2.07918 A21 2.08246 0.00002 -0.00001 0.00000 -0.00001 2.08245 A22 1.85285 0.00001 0.00003 -0.00000 0.00003 1.85288 A23 1.87704 0.00000 0.00003 0.00001 0.00004 1.87708 A24 1.90477 0.00003 0.00001 0.00006 0.00007 1.90484 A25 1.90667 -0.00002 -0.00000 0.00002 0.00002 1.90669 A26 1.91374 0.00001 -0.00002 -0.00001 -0.00002 1.91371 A27 1.91180 -0.00001 0.00001 -0.00002 -0.00001 1.91179 A28 1.94840 -0.00001 -0.00002 -0.00007 -0.00008 1.94832 A29 1.85366 -0.00000 0.00003 -0.00001 0.00002 1.85368 D1 -0.47124 0.00667 -0.00000 0.00000 0.00000 -0.47124 D2 2.74493 0.00492 0.00011 0.00003 0.00014 2.74507 D3 2.73665 0.00087 0.00003 -0.00012 -0.00009 2.73656 D4 -0.33037 -0.00087 0.00015 -0.00010 0.00005 -0.33032 D5 -3.10191 -0.00095 0.00008 0.00011 0.00019 -3.10172 D6 0.05684 -0.00107 0.00009 0.00008 0.00017 0.05700 D7 -0.03636 0.00082 -0.00004 0.00008 0.00005 -0.03631 D8 3.12240 0.00070 -0.00003 0.00005 0.00002 3.12242 D9 3.12400 0.00092 -0.00012 -0.00011 -0.00023 3.12377 D10 -0.02924 0.00104 -0.00012 -0.00013 -0.00026 -0.02949 D11 0.05783 -0.00084 -0.00000 -0.00008 -0.00009 0.05775 D12 -3.09540 -0.00072 -0.00001 -0.00011 -0.00012 -3.09552 D13 0.00241 -0.00036 0.00004 -0.00003 0.00001 0.00242 D14 -3.12520 -0.00026 -0.00001 -0.00003 -0.00004 -3.12524 D15 3.12643 -0.00023 0.00003 0.00001 0.00004 3.12647 D16 -0.00118 -0.00013 -0.00002 0.00001 -0.00001 -0.00119 D17 0.01190 -0.00012 -0.00001 -0.00003 -0.00004 0.01186 D18 -3.12875 0.00004 -0.00004 0.00004 0.00000 -3.12874 D19 -3.14132 -0.00020 0.00004 -0.00003 0.00000 -3.14131 D20 0.00123 -0.00004 0.00001 0.00004 0.00005 0.00127 D21 -3.06172 -0.00004 -0.00035 -0.00002 -0.00037 -3.06209 D22 0.09245 0.00006 -0.00040 -0.00002 -0.00042 0.09203 D23 0.00761 0.00013 -0.00003 0.00003 0.00000 0.00761 D24 3.13422 0.00026 -0.00000 -0.00000 -0.00000 3.13422 D25 -3.13511 -0.00006 -0.00000 -0.00005 -0.00005 -3.13517 D26 -0.00851 0.00006 0.00003 -0.00008 -0.00006 -0.00856 D27 -0.09389 0.00001 0.00038 -0.00005 0.00034 -0.09356 D28 3.04872 0.00018 0.00035 0.00003 0.00038 3.04911 D29 -0.04184 0.00034 0.00004 0.00002 0.00006 -0.04178 D30 3.11141 0.00022 0.00004 0.00005 0.00009 3.11150 D31 3.11484 0.00022 0.00001 0.00006 0.00007 3.11490 D32 -0.01509 0.00010 0.00001 0.00008 0.00009 -0.01500 D33 0.14921 0.00002 -0.00062 0.00004 -0.00059 0.14862 D34 -1.92567 -0.00000 -0.00062 0.00000 -0.00062 -1.92629 D35 2.22283 0.00000 -0.00060 0.00003 -0.00057 2.22225 D36 -0.14838 -0.00005 0.00063 -0.00001 0.00062 -0.14776 D37 1.92074 -0.00001 0.00064 0.00006 0.00071 1.92145 D38 -2.21870 -0.00002 0.00062 -0.00004 0.00058 -2.21812 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.353858D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2109 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4755 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4108 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3949 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3689 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3721 -DE/DX = 0.0 ! ! R10 R(6,7) 1.377 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3644 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3989 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4376 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4309 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0939 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0901 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.8543 -DE/DX = 0.0001 ! ! A2 A(1,2,17) 120.364 -DE/DX = 0.0001 ! ! A3 A(3,2,17) 114.6729 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.8538 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.045 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9603 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 116.6971 -DE/DX = -0.0001 ! ! A8 A(3,4,16) 120.543 -DE/DX = 0.0 ! ! A9 A(5,4,16) 122.7522 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0536 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.4519 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.4905 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.2006 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8319 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9675 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.4664 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4454 -DE/DX = 0.0 ! ! A18 A(8,7,10) 122.0825 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.5533 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.1273 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3161 -DE/DX = 0.0 ! ! A22 A(6,11,12) 106.1602 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5466 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1355 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2442 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.6489 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5382 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.635 -DE/DX = 0.0 ! ! A29 A(5,13,12) 106.2068 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -26.9999 -DE/DX = 0.0067 ! ! D2 D(1,2,3,8) 157.273 -DE/DX = 0.0049 ! ! D3 D(17,2,3,4) 156.7985 -DE/DX = 0.0009 ! ! D4 D(17,2,3,8) -18.9286 -DE/DX = -0.0009 ! ! D5 D(2,3,4,5) -177.7266 -DE/DX = -0.0009 ! ! D6 D(2,3,4,16) 3.2565 -DE/DX = -0.0011 ! ! D7 D(8,3,4,5) -2.083 -DE/DX = 0.0008 ! ! D8 D(8,3,4,16) 178.9001 -DE/DX = 0.0007 ! ! D9 D(2,3,8,7) 178.9919 -DE/DX = 0.0009 ! ! D10 D(2,3,8,9) -1.6751 -DE/DX = 0.001 ! ! D11 D(4,3,8,7) 3.3136 -DE/DX = -0.0008 ! ! D12 D(4,3,8,9) -177.3534 -DE/DX = -0.0007 ! ! D13 D(3,4,5,6) 0.1379 -DE/DX = -0.0004 ! ! D14 D(3,4,5,13) -179.0606 -DE/DX = -0.0003 ! ! D15 D(16,4,5,6) 179.1311 -DE/DX = -0.0002 ! ! D16 D(16,4,5,13) -0.0673 -DE/DX = -0.0001 ! ! D17 D(4,5,6,7) 0.6816 -DE/DX = -0.0001 ! ! D18 D(4,5,6,11) -179.2639 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) -179.9843 -DE/DX = -0.0002 ! ! D20 D(13,5,6,11) 0.0702 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -175.4237 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 5.297 -DE/DX = 0.0001 ! ! D23 D(5,6,7,8) 0.4363 -DE/DX = 0.0001 ! ! D24 D(5,6,7,10) 179.5777 -DE/DX = 0.0003 ! ! D25 D(11,6,7,8) -179.6288 -DE/DX = -0.0001 ! ! D26 D(11,6,7,10) -0.4874 -DE/DX = 0.0001 ! ! D27 D(5,6,11,12) -5.3797 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 174.6789 -DE/DX = 0.0002 ! ! D29 D(6,7,8,3) -2.3975 -DE/DX = 0.0003 ! ! D30 D(6,7,8,9) 178.2708 -DE/DX = 0.0002 ! ! D31 D(10,7,8,3) 178.467 -DE/DX = 0.0002 ! ! D32 D(10,7,8,9) -0.8647 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 8.5491 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -110.3326 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 127.3585 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -8.5015 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 110.0502 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -127.1221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01244691 RMS(Int)= 0.01111413 Iteration 2 RMS(Cart)= 0.00044162 RMS(Int)= 0.01110640 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.01110640 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01110640 Iteration 1 RMS(Cart)= 0.00524489 RMS(Int)= 0.00472009 Iteration 2 RMS(Cart)= 0.00222490 RMS(Int)= 0.00526489 Iteration 3 RMS(Cart)= 0.00094515 RMS(Int)= 0.00577352 Iteration 4 RMS(Cart)= 0.00040178 RMS(Int)= 0.00602647 Iteration 5 RMS(Cart)= 0.00017084 RMS(Int)= 0.00613968 Iteration 6 RMS(Cart)= 0.00007265 RMS(Int)= 0.00618878 Iteration 7 RMS(Cart)= 0.00003090 RMS(Int)= 0.00620983 Iteration 8 RMS(Cart)= 0.00001314 RMS(Int)= 0.00621882 Iteration 9 RMS(Cart)= 0.00000559 RMS(Int)= 0.00622264 Iteration 10 RMS(Cart)= 0.00000238 RMS(Int)= 0.00622427 Iteration 11 RMS(Cart)= 0.00000101 RMS(Int)= 0.00622496 Iteration 12 RMS(Cart)= 0.00000043 RMS(Int)= 0.00622526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.101236 0.789865 0.224516 2 6 0 -0.011858 0.127918 1.235028 3 6 0 1.199044 0.027042 2.072286 4 6 0 2.451720 0.402305 1.543379 5 6 0 3.534043 0.262505 2.369918 6 6 0 3.412729 -0.218472 3.672067 7 6 0 2.200031 -0.593232 4.206429 8 6 0 1.086892 -0.479285 3.366938 9 1 0 0.112707 -0.783504 3.732433 10 1 0 2.120459 -0.966215 5.218582 11 8 0 4.637173 -0.238884 4.273715 12 6 0 5.587242 0.132177 3.260728 13 8 0 4.848383 0.560580 2.112581 14 1 0 6.195910 -0.739371 3.002594 15 1 0 6.199916 0.955688 3.627811 16 1 0 2.529744 0.791821 0.537218 17 1 0 -0.854542 -0.517959 1.559062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211320 0.000000 3 C 2.384719 1.475622 0.000000 4 C 2.899516 2.497916 1.410590 0.000000 5 C 4.253953 3.725521 2.365640 1.368990 0.000000 6 C 5.024968 4.217456 2.742257 2.416653 1.393430 7 C 4.802543 3.773822 2.437474 2.854168 2.425829 8 C 3.591268 2.474063 1.394657 2.442401 2.744604 9 H 3.850550 2.661435 2.143175 3.416004 3.828332 10 H 5.741118 4.648935 3.425601 3.935695 3.409231 11 O 6.317187 5.566116 4.091178 3.555567 2.256707 12 C 6.481506 5.954275 4.547497 3.585213 2.241908 13 O 5.302461 4.957745 3.688355 2.468407 1.372064 14 H 7.050555 6.512515 5.140188 4.177522 2.913686 15 H 7.163410 6.707962 5.318907 4.324357 3.028147 16 H 2.649499 2.717986 2.170734 1.081744 2.155825 17 H 2.014668 1.110077 2.185781 3.431982 4.530595 6 7 8 9 10 6 C 0.000000 7 C 1.377179 0.000000 8 C 2.360220 1.398859 0.000000 9 H 3.348589 2.148907 1.084054 0.000000 10 H 2.149602 1.081620 2.175763 2.504614 0.000000 11 O 1.364427 2.463686 3.672129 4.589160 2.784894 12 C 2.240684 3.590789 4.542941 5.570594 4.130163 13 O 2.258323 3.567807 4.099212 5.182384 4.406803 14 H 2.909575 4.175838 5.128592 6.126987 4.644498 15 H 3.024736 4.328167 5.316974 6.331655 4.781865 16 H 3.409931 3.935758 3.421234 4.305010 5.017307 17 H 4.771171 4.042850 2.653126 2.393663 4.737472 11 12 13 14 15 11 O 0.000000 12 C 1.437519 0.000000 13 O 2.313926 1.430973 0.000000 14 H 2.072655 1.093940 2.073120 0.000000 15 H 2.070353 1.090087 2.068496 1.806692 0.000000 16 H 4.411917 4.147400 2.812708 4.675831 4.800914 17 H 6.132385 6.694395 5.830350 7.200116 7.497782 16 17 16 H 0.000000 17 H 3.770024 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8927071 0.7474385 0.5976637 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.5644052573 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.03D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.93D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.017603 -0.035558 -0.017918 Rot= 0.999996 0.002221 0.001331 -0.000546 Ang= 0.30 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(RB3LYP) = -534.266146618 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000043438 -0.000138302 0.000188720 2 6 0.002547958 -0.003706735 -0.003424748 3 6 -0.000916589 -0.002467752 -0.000944999 4 6 0.000021662 0.003487329 0.001319438 5 6 -0.000268272 -0.000101282 -0.000389428 6 6 0.000028311 -0.000025263 0.000302547 7 6 0.000143451 -0.000392230 -0.000005236 8 6 0.000465932 -0.000329994 0.000104176 9 1 -0.000021830 0.000136640 -0.000016355 10 1 0.000064747 -0.000059117 -0.000014222 11 8 -0.000214075 -0.000076163 -0.000064099 12 6 -0.000002244 0.000205976 -0.000041329 13 8 -0.000037346 -0.000039754 0.000136483 14 1 -0.000055657 -0.000018095 0.000014703 15 1 0.000029783 -0.000020606 -0.000016153 16 1 -0.000197297 -0.000153335 -0.000018884 17 1 -0.001631973 0.003698684 0.002869387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003706735 RMS 0.001247548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005149734 RMS 0.000754534 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 39 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00065 0.01373 0.01690 0.01923 0.02115 Eigenvalues --- 0.02160 0.02214 0.02438 0.02819 0.03015 Eigenvalues --- 0.04597 0.08601 0.09563 0.09718 0.11497 Eigenvalues --- 0.12310 0.13589 0.15332 0.16458 0.17942 Eigenvalues --- 0.19696 0.21225 0.22271 0.22622 0.23974 Eigenvalues --- 0.26149 0.30486 0.30761 0.31739 0.31997 Eigenvalues --- 0.34215 0.34684 0.35321 0.35566 0.35762 Eigenvalues --- 0.35854 0.39256 0.40809 0.42961 0.46561 Eigenvalues --- 0.47932 0.49721 0.51129 0.903391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12470392D-03 EMin= 6.49697660D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02285036 RMS(Int)= 0.00135301 Iteration 2 RMS(Cart)= 0.00126488 RMS(Int)= 0.00035716 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00035716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035716 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28906 -0.00024 0.00000 0.00016 0.00016 2.28922 R2 2.78852 -0.00059 0.00000 -0.00361 -0.00361 2.78491 R3 2.09774 -0.00008 0.00000 0.00039 0.00039 2.09813 R4 2.66563 0.00000 0.00000 0.00120 0.00121 2.66684 R5 2.63552 0.00028 0.00000 0.00044 0.00045 2.63597 R6 2.58702 -0.00025 0.00000 -0.00146 -0.00146 2.58555 R7 2.04420 -0.00005 0.00000 -0.00003 -0.00003 2.04417 R8 2.63320 0.00022 0.00000 0.00120 0.00120 2.63440 R9 2.59282 -0.00007 0.00000 -0.00017 -0.00017 2.59266 R10 2.60249 -0.00022 0.00000 -0.00022 -0.00023 2.60227 R11 2.57839 -0.00022 0.00000 -0.00143 -0.00143 2.57696 R12 2.64346 0.00001 0.00000 -0.00025 -0.00025 2.64321 R13 2.04397 0.00000 0.00000 -0.00004 -0.00004 2.04393 R14 2.04857 -0.00002 0.00000 0.00002 0.00002 2.04859 R15 2.71652 0.00002 0.00000 0.00027 0.00027 2.71679 R16 2.70415 -0.00008 0.00000 -0.00088 -0.00088 2.70327 R17 2.06725 -0.00002 0.00000 0.00000 0.00000 2.06725 R18 2.05997 -0.00000 0.00000 0.00005 0.00005 2.06002 A1 2.17881 0.00007 0.00000 0.00506 0.00316 2.18197 A2 2.10070 0.00011 0.00000 0.00194 0.00004 2.10074 A3 2.00153 0.00010 0.00000 -0.00001 -0.00191 1.99963 A4 2.09186 -0.00014 0.00000 0.00206 0.00202 2.09388 A5 2.07777 0.00034 0.00000 -0.00133 -0.00137 2.07641 A6 2.11304 -0.00017 0.00000 -0.00118 -0.00121 2.11184 A7 2.03593 -0.00000 0.00000 0.00035 0.00035 2.03629 A8 2.10436 -0.00021 0.00000 -0.00286 -0.00286 2.10150 A9 2.14280 0.00022 0.00000 0.00253 0.00253 2.14533 A10 2.13013 0.00012 0.00000 0.00010 0.00010 2.13023 A11 2.24198 -0.00002 0.00000 0.00064 0.00064 2.24262 A12 1.91097 -0.00010 0.00000 -0.00073 -0.00073 1.91025 A13 2.13316 0.00003 0.00000 0.00031 0.00030 2.13346 A14 1.91676 0.00004 0.00000 0.00012 0.00012 1.91688 A15 2.23326 -0.00006 0.00000 -0.00043 -0.00042 2.23283 A16 2.03274 -0.00014 0.00000 -0.00083 -0.00083 2.03190 A17 2.11965 0.00002 0.00000 -0.00042 -0.00042 2.11923 A18 2.13073 0.00013 0.00000 0.00126 0.00126 2.13200 A19 2.12078 0.00018 0.00000 0.00128 0.00129 2.12207 A20 2.07959 -0.00015 0.00000 -0.00141 -0.00142 2.07817 A21 2.08278 -0.00003 0.00000 0.00014 0.00014 2.08291 A22 1.85304 0.00001 0.00000 0.00040 0.00040 1.85344 A23 1.87699 0.00001 0.00000 -0.00020 -0.00020 1.87679 A24 1.90536 -0.00005 0.00000 -0.00053 -0.00053 1.90483 A25 1.90621 0.00003 0.00000 0.00028 0.00029 1.90650 A26 1.91397 -0.00002 0.00000 0.00028 0.00028 1.91425 A27 1.91158 0.00002 0.00000 0.00041 0.00041 1.91199 A28 1.94832 0.00001 0.00000 -0.00024 -0.00024 1.94808 A29 1.85364 0.00005 0.00000 0.00066 0.00066 1.85430 D1 -0.31416 0.00045 0.00000 0.00000 0.00001 -0.31415 D2 2.86114 -0.00041 0.00000 0.01517 0.01519 2.87633 D3 2.75707 0.00515 0.00000 0.11481 0.11477 2.87184 D4 -0.35082 0.00429 0.00000 0.12998 0.12995 -0.22087 D5 -3.12419 -0.00038 0.00000 0.00846 0.00848 -3.11571 D6 0.03170 -0.00054 0.00000 0.00650 0.00651 0.03821 D7 -0.01700 0.00050 0.00000 -0.00702 -0.00702 -0.02402 D8 3.13890 0.00035 0.00000 -0.00899 -0.00899 3.12991 D9 -3.13770 0.00025 0.00000 -0.01319 -0.01318 3.13231 D10 -0.00498 0.00043 0.00000 -0.01236 -0.01235 -0.01734 D11 0.03802 -0.00062 0.00000 0.00210 0.00210 0.04012 D12 -3.11245 -0.00044 0.00000 0.00294 0.00293 -3.10952 D13 -0.00600 -0.00016 0.00000 0.00655 0.00656 0.00055 D14 -3.13125 -0.00012 0.00000 0.00515 0.00515 -3.12609 D15 3.12095 -0.00001 0.00000 0.00852 0.00853 3.12947 D16 -0.00429 0.00004 0.00000 0.00712 0.00712 0.00283 D17 0.00911 -0.00007 0.00000 -0.00103 -0.00103 0.00808 D18 -3.12776 0.00000 0.00000 -0.00143 -0.00143 -3.12919 D19 3.13712 -0.00011 0.00000 0.00014 0.00014 3.13726 D20 0.00025 -0.00003 0.00000 -0.00026 -0.00026 -0.00000 D21 -3.06295 -0.00003 0.00000 0.00062 0.00062 -3.06233 D22 0.09335 0.00001 0.00000 -0.00065 -0.00065 0.09270 D23 0.01074 -0.00002 0.00000 -0.00410 -0.00411 0.00663 D24 3.14021 0.00012 0.00000 -0.00349 -0.00349 3.13672 D25 -3.13649 -0.00012 0.00000 -0.00363 -0.00363 -3.14012 D26 -0.00702 0.00002 0.00000 -0.00302 -0.00301 -0.01004 D27 -0.09330 0.00004 0.00000 0.00109 0.00109 -0.09221 D28 3.05336 0.00013 0.00000 0.00066 0.00066 3.05402 D29 -0.03376 0.00037 0.00000 0.00349 0.00349 -0.03027 D30 3.11673 0.00018 0.00000 0.00266 0.00266 3.11939 D31 3.12004 0.00022 0.00000 0.00288 0.00288 3.12292 D32 -0.01266 0.00004 0.00000 0.00205 0.00206 -0.01060 D33 0.14918 -0.00004 0.00000 -0.00147 -0.00147 0.14770 D34 -1.92627 0.00001 0.00000 -0.00140 -0.00140 -1.92767 D35 2.22224 0.00002 0.00000 -0.00094 -0.00094 2.22130 D36 -0.14891 0.00001 0.00000 0.00131 0.00131 -0.14759 D37 1.92102 -0.00005 0.00000 0.00071 0.00071 1.92173 D38 -2.21852 -0.00004 0.00000 0.00086 0.00086 -2.21766 Item Value Threshold Converged? Maximum Force 0.005091 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.136372 0.001800 NO RMS Displacement 0.022790 0.001200 NO Predicted change in Energy=-5.808734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.098088 0.760549 0.206748 2 6 0 -0.005335 0.110946 1.225036 3 6 0 1.201773 0.024581 2.066022 4 6 0 2.456235 0.399375 1.539316 5 6 0 3.536016 0.262917 2.368454 6 6 0 3.413012 -0.221828 3.669725 7 6 0 2.200633 -0.602569 4.200259 8 6 0 1.089079 -0.485858 3.359266 9 1 0 0.114303 -0.791948 3.721647 10 1 0 2.121034 -0.981158 5.210307 11 8 0 4.635239 -0.239494 4.274240 12 6 0 5.587063 0.138698 3.265343 13 8 0 4.850071 0.566162 2.116225 14 1 0 6.200485 -0.729599 3.007500 15 1 0 6.195005 0.963924 3.636497 16 1 0 2.533991 0.784074 0.531297 17 1 0 -0.882159 -0.445794 1.617404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211403 0.000000 3 C 2.384992 1.473711 0.000000 4 C 2.903575 2.498258 1.411229 0.000000 5 C 4.257619 3.724469 2.365790 1.368217 0.000000 6 C 5.028429 4.215725 2.742655 2.416601 1.394064 7 C 4.805241 3.771917 2.438444 2.854794 2.426484 8 C 3.591834 2.471610 1.394894 2.442330 2.744061 9 H 3.848360 2.657555 2.142523 3.415622 3.827792 10 H 5.744010 4.647206 3.426818 3.936294 3.409696 11 O 6.320519 5.563756 4.090801 3.554718 2.256707 12 C 6.485571 5.953027 4.547764 3.584578 2.242015 13 O 5.307369 4.957460 3.688619 2.468014 1.371976 14 H 7.052430 6.511213 5.142207 4.177266 2.914252 15 H 7.169907 6.707230 5.318000 4.323805 3.028130 16 H 2.652117 2.717086 2.169566 1.081731 2.156572 17 H 2.014940 1.110285 2.182952 3.444602 4.537247 6 7 8 9 10 6 C 0.000000 7 C 1.377060 0.000000 8 C 2.359398 1.398729 0.000000 9 H 3.348016 2.148885 1.084066 0.000000 10 H 2.149228 1.081601 2.176374 2.505769 0.000000 11 O 1.363668 2.462642 3.670575 4.587966 2.783436 12 C 2.240536 3.590467 4.542108 5.570046 4.129203 13 O 2.258192 3.567724 4.098409 5.181635 4.406267 14 H 2.909705 4.175839 5.129290 6.128255 4.643012 15 H 3.024334 4.327440 5.314998 6.329714 4.780947 16 H 3.410901 3.936394 3.420221 4.303147 5.017940 17 H 4.765571 4.024838 2.630868 2.353847 4.713251 11 12 13 14 15 11 O 0.000000 12 C 1.437661 0.000000 13 O 2.313495 1.430508 0.000000 14 H 2.072397 1.093943 2.072917 0.000000 15 H 2.070700 1.090113 2.068403 1.806568 0.000000 16 H 4.412772 4.148827 2.814908 4.676106 4.803919 17 H 6.127235 6.701355 5.842203 7.223348 7.493350 16 17 16 H 0.000000 17 H 3.789761 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8959169 0.7471698 0.5973649 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.5969020012 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.02D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.83D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.013941 -0.030328 -0.017253 Rot= 0.999998 0.000739 0.001104 -0.001468 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.266721276 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001503730 -0.003282008 -0.002181588 2 6 -0.002393375 0.006195409 0.003616470 3 6 0.001216924 -0.006226482 -0.002541924 4 6 -0.000616914 0.003247614 0.000971415 5 6 -0.000041120 -0.000105000 0.000028759 6 6 -0.000096597 -0.000011138 0.000029305 7 6 0.000198462 -0.000022036 -0.000064126 8 6 0.000032260 -0.000013330 0.000068203 9 1 0.000003624 0.000006613 -0.000011615 10 1 -0.000043104 0.000010652 -0.000000595 11 8 0.000047109 -0.000040377 0.000072280 12 6 0.000082028 0.000066857 0.000014721 13 8 0.000013702 0.000045649 -0.000070818 14 1 -0.000050619 0.000001210 -0.000004989 15 1 -0.000009937 -0.000011446 0.000011682 16 1 0.000030669 0.000003150 0.000007842 17 1 0.000123159 0.000134664 0.000054976 ------------------------------------------------------------------- Cartesian Forces: Max 0.006226482 RMS 0.001619179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004530700 RMS 0.000651036 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 39 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.75D-04 DEPred=-5.81D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.6449D+00 5.3016D-01 Trust test= 9.89D-01 RLast= 1.77D-01 DXMaxT set to 9.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.01381 0.01692 0.01925 0.02117 Eigenvalues --- 0.02159 0.02214 0.02439 0.02820 0.03010 Eigenvalues --- 0.04619 0.08601 0.09562 0.09717 0.11500 Eigenvalues --- 0.12310 0.13588 0.15331 0.16459 0.17951 Eigenvalues --- 0.19691 0.21220 0.22269 0.22626 0.23981 Eigenvalues --- 0.26153 0.30478 0.30758 0.31739 0.31997 Eigenvalues --- 0.34212 0.34683 0.35321 0.35566 0.35762 Eigenvalues --- 0.35854 0.39255 0.40809 0.42961 0.46559 Eigenvalues --- 0.47931 0.49718 0.51130 0.903391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80140784D-06 EMin= 6.50454204D-04 Quartic linear search produced a step of 0.02186. Iteration 1 RMS(Cart)= 0.00234543 RMS(Int)= 0.00000898 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28922 -0.00004 0.00000 -0.00005 -0.00004 2.28918 R2 2.78491 -0.00004 -0.00008 0.00005 -0.00003 2.78488 R3 2.09813 -0.00015 0.00001 -0.00050 -0.00049 2.09764 R4 2.66684 -0.00004 0.00003 0.00004 0.00007 2.66691 R5 2.63597 0.00004 0.00001 0.00000 0.00001 2.63598 R6 2.58555 0.00003 -0.00003 0.00006 0.00003 2.58558 R7 2.04417 -0.00000 -0.00000 -0.00002 -0.00002 2.04415 R8 2.63440 0.00001 0.00003 -0.00015 -0.00012 2.63428 R9 2.59266 0.00004 -0.00000 0.00018 0.00018 2.59283 R10 2.60227 -0.00008 -0.00000 -0.00015 -0.00015 2.60211 R11 2.57696 0.00007 -0.00003 0.00013 0.00010 2.57706 R12 2.64321 0.00006 -0.00001 0.00013 0.00013 2.64334 R13 2.04393 -0.00000 -0.00000 -0.00001 -0.00001 2.04392 R14 2.04859 -0.00001 0.00000 -0.00001 -0.00001 2.04858 R15 2.71679 0.00004 0.00001 0.00009 0.00010 2.71688 R16 2.70327 0.00005 -0.00002 0.00015 0.00013 2.70340 R17 2.06725 -0.00003 0.00000 -0.00018 -0.00018 2.06707 R18 2.06002 -0.00001 0.00000 0.00012 0.00012 2.06013 A1 2.18197 -0.00019 0.00007 -0.00099 -0.00097 2.18100 A2 2.10074 0.00024 0.00000 0.00096 0.00092 2.10166 A3 1.99963 0.00010 -0.00004 0.00004 -0.00004 1.99958 A4 2.09388 -0.00023 0.00004 -0.00128 -0.00124 2.09264 A5 2.07641 0.00027 -0.00003 0.00140 0.00137 2.07778 A6 2.11184 0.00001 -0.00003 -0.00018 -0.00021 2.11163 A7 2.03629 -0.00002 0.00001 0.00008 0.00009 2.03638 A8 2.10150 0.00004 -0.00006 0.00021 0.00015 2.10165 A9 2.14533 -0.00003 0.00006 -0.00030 -0.00025 2.14509 A10 2.13023 0.00004 0.00000 0.00013 0.00013 2.13036 A11 2.24262 -0.00005 0.00001 -0.00026 -0.00025 2.24238 A12 1.91025 0.00001 -0.00002 0.00013 0.00012 1.91036 A13 2.13346 -0.00003 0.00001 -0.00022 -0.00021 2.13325 A14 1.91688 0.00001 0.00000 0.00015 0.00015 1.91703 A15 2.23283 0.00001 -0.00001 0.00007 0.00006 2.23289 A16 2.03190 0.00003 -0.00002 0.00022 0.00021 2.03211 A17 2.11923 0.00003 -0.00001 0.00027 0.00026 2.11949 A18 2.13200 -0.00006 0.00003 -0.00048 -0.00046 2.13154 A19 2.12207 -0.00003 0.00003 -0.00003 -0.00000 2.12206 A20 2.07817 0.00000 -0.00003 0.00005 0.00002 2.07820 A21 2.08291 0.00002 0.00000 -0.00002 -0.00002 2.08290 A22 1.85344 -0.00002 0.00001 0.00022 0.00023 1.85367 A23 1.87679 0.00002 -0.00000 0.00028 0.00027 1.87706 A24 1.90483 -0.00001 -0.00001 -0.00026 -0.00027 1.90456 A25 1.90650 -0.00002 0.00001 -0.00007 -0.00006 1.90644 A26 1.91425 -0.00002 0.00001 -0.00021 -0.00021 1.91404 A27 1.91199 0.00002 0.00001 0.00022 0.00023 1.91222 A28 1.94808 0.00002 -0.00001 0.00004 0.00004 1.94811 A29 1.85430 -0.00002 0.00001 0.00018 0.00019 1.85449 D1 -0.31415 0.00453 0.00000 0.00000 -0.00000 -0.31416 D2 2.87633 0.00336 0.00033 0.00151 0.00184 2.87816 D3 2.87184 0.00069 0.00251 -0.00027 0.00224 2.87407 D4 -0.22087 -0.00048 0.00284 0.00123 0.00407 -0.21679 D5 -3.11571 -0.00065 0.00019 0.00105 0.00124 -3.11448 D6 0.03821 -0.00072 0.00014 0.00138 0.00152 0.03973 D7 -0.02402 0.00055 -0.00015 -0.00044 -0.00059 -0.02461 D8 3.12991 0.00048 -0.00020 -0.00011 -0.00031 3.12960 D9 3.13231 0.00060 -0.00029 -0.00159 -0.00188 3.13043 D10 -0.01734 0.00069 -0.00027 -0.00134 -0.00161 -0.01895 D11 0.04012 -0.00058 0.00005 -0.00003 0.00001 0.04014 D12 -3.10952 -0.00048 0.00006 0.00021 0.00028 -3.10924 D13 0.00055 -0.00023 0.00014 0.00040 0.00054 0.00109 D14 -3.12609 -0.00014 0.00011 0.00070 0.00081 -3.12528 D15 3.12947 -0.00016 0.00019 0.00007 0.00025 3.12973 D16 0.00283 -0.00007 0.00016 0.00037 0.00052 0.00335 D17 0.00808 -0.00008 -0.00002 0.00012 0.00010 0.00818 D18 -3.12919 0.00003 -0.00003 -0.00010 -0.00013 -3.12932 D19 3.13726 -0.00015 0.00000 -0.00013 -0.00012 3.13714 D20 -0.00000 -0.00004 -0.00001 -0.00036 -0.00036 -0.00036 D21 -3.06233 -0.00004 0.00001 -0.00342 -0.00341 -3.06573 D22 0.09270 0.00004 -0.00001 -0.00315 -0.00317 0.08954 D23 0.00663 0.00007 -0.00009 -0.00059 -0.00068 0.00596 D24 3.13672 0.00018 -0.00008 0.00025 0.00017 3.13689 D25 -3.14012 -0.00006 -0.00008 -0.00032 -0.00040 -3.14052 D26 -0.01004 0.00005 -0.00007 0.00052 0.00046 -0.00958 D27 -0.09221 0.00003 0.00002 0.00368 0.00370 -0.08851 D28 3.05402 0.00015 0.00001 0.00344 0.00345 3.05747 D29 -0.03027 0.00025 0.00008 0.00054 0.00061 -0.02966 D30 3.11939 0.00016 0.00006 0.00029 0.00035 3.11974 D31 3.12292 0.00014 0.00006 -0.00032 -0.00025 3.12267 D32 -0.01060 0.00005 0.00004 -0.00056 -0.00052 -0.01112 D33 0.14770 -0.00001 -0.00003 -0.00556 -0.00560 0.14211 D34 -1.92767 0.00002 -0.00003 -0.00533 -0.00536 -1.93303 D35 2.22130 0.00001 -0.00002 -0.00517 -0.00520 2.21610 D36 -0.14759 -0.00002 0.00003 0.00535 0.00538 -0.14221 D37 1.92173 -0.00004 0.00002 0.00509 0.00510 1.92683 D38 -2.21766 -0.00001 0.00002 0.00515 0.00517 -2.21249 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007598 0.001800 NO RMS Displacement 0.002345 0.001200 NO Predicted change in Energy=-1.134711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.095142 0.760324 0.205534 2 6 0 -0.005194 0.111560 1.224579 3 6 0 1.200968 0.024993 2.066873 4 6 0 2.455623 0.398213 1.539407 5 6 0 3.535746 0.260870 2.367978 6 6 0 3.413240 -0.223837 3.669240 7 6 0 2.200887 -0.603760 4.200214 8 6 0 1.088718 -0.485514 3.360136 9 1 0 0.113915 -0.790674 3.723218 10 1 0 2.121142 -0.982252 5.210281 11 8 0 4.635830 -0.242651 4.273104 12 6 0 5.587140 0.139678 3.265209 13 8 0 4.849861 0.563527 2.114852 14 1 0 6.204506 -0.725997 3.008375 15 1 0 6.191095 0.967576 3.637103 16 1 0 2.533438 0.782739 0.531339 17 1 0 -0.883415 -0.441816 1.617844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211379 0.000000 3 C 2.384365 1.473696 0.000000 4 C 2.901162 2.497380 1.411266 0.000000 5 C 4.255463 3.723964 2.365901 1.368232 0.000000 6 C 5.027383 4.215987 2.742926 2.416644 1.393999 7 C 4.805199 3.772648 2.438506 2.854598 2.426215 8 C 3.592374 2.472599 1.394900 2.442223 2.743977 9 H 3.850118 2.659212 2.142540 3.415564 3.827708 10 H 5.744213 4.647962 3.426700 3.936099 3.409566 11 O 6.319271 5.563998 4.091133 3.554871 2.256817 12 C 6.483451 5.953080 4.548370 3.584917 2.242304 13 O 5.304458 4.956654 3.688732 2.467963 1.372069 14 H 7.053412 6.514891 5.146436 4.180411 2.916555 15 H 7.164872 6.704255 5.315586 4.321835 3.026713 16 H 2.648789 2.715827 2.169682 1.081719 2.156434 17 H 2.015226 1.110024 2.182702 3.443976 4.537119 6 7 8 9 10 6 C 0.000000 7 C 1.376980 0.000000 8 C 2.359538 1.398796 0.000000 9 H 3.348098 2.148933 1.084063 0.000000 10 H 2.149306 1.081596 2.176163 2.505398 0.000000 11 O 1.363720 2.462653 3.670762 4.588074 2.783696 12 C 2.240809 3.590772 4.542650 5.570594 4.129790 13 O 2.258306 3.567682 4.098465 5.181688 4.406475 14 H 2.912057 4.179041 5.133503 6.132739 4.646280 15 H 3.022744 4.325269 5.312479 6.327004 4.779250 16 H 3.410816 3.936192 3.420200 4.303233 5.017736 17 H 4.766233 4.025888 2.631881 2.355625 4.714343 11 12 13 14 15 11 O 0.000000 12 C 1.437713 0.000000 13 O 2.313825 1.430577 0.000000 14 H 2.072175 1.093846 2.072756 0.000000 15 H 2.070748 1.090176 2.068674 1.806563 0.000000 16 H 4.412741 4.148815 2.814495 4.678539 4.801915 17 H 6.127980 6.702240 5.841933 7.228620 7.490827 16 17 16 H 0.000000 17 H 3.788788 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8944412 0.7474438 0.5974479 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6039867674 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.02D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.77D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000317 -0.000074 -0.000556 Rot= 1.000000 0.000026 -0.000004 0.000168 Ang= 0.02 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(RB3LYP) = -534.266722410 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001355967 -0.003372158 -0.002287645 2 6 -0.002241101 0.006506919 0.003896555 3 6 0.001398739 -0.006375877 -0.002667141 4 6 -0.000522078 0.003255418 0.001060300 5 6 0.000013406 0.000006304 -0.000018219 6 6 -0.000018217 -0.000017239 0.000027932 7 6 0.000048394 0.000006127 -0.000007869 8 6 0.000006404 -0.000017361 0.000010886 9 1 -0.000000095 0.000001596 -0.000004313 10 1 -0.000009635 0.000001167 0.000003234 11 8 -0.000038302 -0.000002212 0.000030426 12 6 0.000074818 -0.000007258 -0.000008591 13 8 -0.000038631 0.000007280 -0.000003118 14 1 -0.000010859 0.000003871 -0.000006832 15 1 -0.000014774 -0.000000765 -0.000005466 16 1 0.000004914 -0.000001709 0.000002787 17 1 -0.000008949 0.000005898 -0.000022926 ------------------------------------------------------------------- Cartesian Forces: Max 0.006506919 RMS 0.001672859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004628484 RMS 0.000662167 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 39 out of 41 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 1 2 3 DE= -1.13D-06 DEPred=-1.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.6449D+00 4.8476D-02 Trust test= 1.00D+00 RLast= 1.62D-02 DXMaxT set to 9.78D-01 ITU= 1 1 0 Eigenvalues --- 0.00068 0.01344 0.01692 0.01924 0.02115 Eigenvalues --- 0.02152 0.02214 0.02442 0.02816 0.02986 Eigenvalues --- 0.04762 0.08614 0.09584 0.09720 0.11441 Eigenvalues --- 0.12314 0.13567 0.15283 0.16677 0.17964 Eigenvalues --- 0.19433 0.21266 0.22247 0.22643 0.23125 Eigenvalues --- 0.26066 0.30527 0.30847 0.31621 0.31858 Eigenvalues --- 0.34158 0.34677 0.35303 0.35565 0.35760 Eigenvalues --- 0.35852 0.39272 0.40817 0.42925 0.46379 Eigenvalues --- 0.47920 0.49421 0.51185 0.904171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.88722034D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80771 0.19229 Iteration 1 RMS(Cart)= 0.00045489 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28918 0.00002 0.00001 0.00002 0.00003 2.28920 R2 2.78488 0.00001 0.00001 0.00001 0.00002 2.78490 R3 2.09764 -0.00000 0.00009 -0.00013 -0.00003 2.09761 R4 2.66691 -0.00002 -0.00001 0.00001 -0.00000 2.66690 R5 2.63598 0.00000 -0.00000 0.00002 0.00002 2.63600 R6 2.58558 0.00000 -0.00001 0.00000 -0.00000 2.58558 R7 2.04415 -0.00000 0.00000 -0.00001 -0.00001 2.04414 R8 2.63428 0.00003 0.00002 0.00003 0.00005 2.63432 R9 2.59283 -0.00002 -0.00003 0.00001 -0.00002 2.59281 R10 2.60211 -0.00002 0.00003 -0.00009 -0.00006 2.60206 R11 2.57706 -0.00000 -0.00002 0.00003 0.00001 2.57707 R12 2.64334 0.00001 -0.00002 0.00006 0.00003 2.64338 R13 2.04392 0.00000 0.00000 0.00001 0.00001 2.04393 R14 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R15 2.71688 0.00004 -0.00002 0.00014 0.00012 2.71700 R16 2.70340 0.00002 -0.00002 0.00005 0.00002 2.70342 R17 2.06707 -0.00001 0.00004 -0.00004 -0.00000 2.06707 R18 2.06013 -0.00001 -0.00002 -0.00004 -0.00006 2.06007 A1 2.18100 0.00002 0.00019 -0.00031 -0.00013 2.18088 A2 2.10166 0.00005 -0.00018 0.00012 -0.00006 2.10160 A3 1.99958 0.00010 0.00001 0.00018 0.00018 1.99977 A4 2.09264 -0.00002 0.00024 -0.00030 -0.00006 2.09258 A5 2.07778 0.00003 -0.00026 0.00035 0.00009 2.07787 A6 2.11163 0.00005 0.00004 -0.00008 -0.00004 2.11159 A7 2.03638 -0.00003 -0.00002 0.00001 -0.00000 2.03637 A8 2.10165 0.00002 -0.00003 0.00009 0.00006 2.10171 A9 2.14509 0.00001 0.00005 -0.00010 -0.00006 2.14503 A10 2.13036 0.00001 -0.00002 0.00006 0.00004 2.13040 A11 2.24238 -0.00001 0.00005 -0.00007 -0.00002 2.24236 A12 1.91036 0.00000 -0.00002 0.00000 -0.00002 1.91035 A13 2.13325 0.00001 0.00004 -0.00007 -0.00003 2.13322 A14 1.91703 -0.00000 -0.00003 0.00003 0.00000 1.91703 A15 2.23289 -0.00001 -0.00001 0.00004 0.00003 2.23292 A16 2.03211 0.00000 -0.00004 0.00004 0.00000 2.03211 A17 2.11949 0.00001 -0.00005 0.00011 0.00006 2.11955 A18 2.13154 -0.00001 0.00009 -0.00016 -0.00007 2.13147 A19 2.12206 -0.00002 0.00000 0.00003 0.00003 2.12209 A20 2.07820 0.00001 -0.00000 -0.00002 -0.00002 2.07817 A21 2.08290 0.00001 0.00000 -0.00001 -0.00000 2.08289 A22 1.85367 -0.00000 -0.00004 -0.00006 -0.00010 1.85357 A23 1.87706 -0.00002 -0.00005 -0.00002 -0.00007 1.87699 A24 1.90456 0.00002 0.00005 -0.00005 0.00000 1.90456 A25 1.90644 -0.00001 0.00001 -0.00002 -0.00001 1.90642 A26 1.91404 0.00000 0.00004 -0.00007 -0.00003 1.91401 A27 1.91222 -0.00001 -0.00004 0.00000 -0.00004 1.91218 A28 1.94811 0.00001 -0.00001 0.00015 0.00015 1.94826 A29 1.85449 0.00001 -0.00004 -0.00001 -0.00005 1.85444 D1 -0.31416 0.00463 0.00000 0.00000 -0.00000 -0.31416 D2 2.87816 0.00343 -0.00035 0.00064 0.00028 2.87844 D3 2.87407 0.00060 -0.00043 0.00036 -0.00007 2.87400 D4 -0.21679 -0.00060 -0.00078 0.00099 0.00021 -0.21659 D5 -3.11448 -0.00066 -0.00024 0.00031 0.00007 -3.11441 D6 0.03973 -0.00074 -0.00029 0.00051 0.00022 0.03995 D7 -0.02461 0.00056 0.00011 -0.00033 -0.00021 -0.02483 D8 3.12960 0.00048 0.00006 -0.00013 -0.00007 3.12953 D9 3.13043 0.00064 0.00036 -0.00047 -0.00011 3.13032 D10 -0.01895 0.00072 0.00031 -0.00044 -0.00013 -0.01908 D11 0.04014 -0.00058 -0.00000 0.00018 0.00017 0.04031 D12 -3.10924 -0.00050 -0.00005 0.00020 0.00015 -3.10909 D13 0.00109 -0.00024 -0.00010 0.00025 0.00014 0.00124 D14 -3.12528 -0.00017 -0.00016 0.00052 0.00036 -3.12492 D15 3.12973 -0.00016 -0.00005 0.00004 -0.00001 3.12972 D16 0.00335 -0.00009 -0.00010 0.00031 0.00021 0.00356 D17 0.00818 -0.00008 -0.00002 -0.00001 -0.00003 0.00815 D18 -3.12932 0.00003 0.00003 0.00011 0.00014 -3.12918 D19 3.13714 -0.00014 0.00002 -0.00023 -0.00021 3.13693 D20 -0.00036 -0.00003 0.00007 -0.00011 -0.00004 -0.00040 D21 -3.06573 -0.00002 0.00066 0.00004 0.00069 -3.06504 D22 0.08954 0.00004 0.00061 0.00028 0.00089 0.09042 D23 0.00596 0.00009 0.00013 -0.00015 -0.00002 0.00593 D24 3.13689 0.00018 -0.00003 0.00011 0.00008 3.13697 D25 -3.14052 -0.00004 0.00008 -0.00030 -0.00022 -3.14074 D26 -0.00958 0.00004 -0.00009 -0.00003 -0.00012 -0.00970 D27 -0.08851 0.00001 -0.00071 -0.00010 -0.00081 -0.08932 D28 3.05747 0.00012 -0.00066 0.00003 -0.00064 3.05684 D29 -0.02966 0.00023 -0.00012 0.00006 -0.00005 -0.02971 D30 3.11974 0.00015 -0.00007 0.00004 -0.00003 3.11971 D31 3.12267 0.00015 0.00005 -0.00020 -0.00015 3.12251 D32 -0.01112 0.00007 0.00010 -0.00023 -0.00013 -0.01125 D33 0.14211 0.00002 0.00108 0.00027 0.00135 0.14345 D34 -1.93303 0.00001 0.00103 0.00039 0.00142 -1.93160 D35 2.21610 -0.00001 0.00100 0.00025 0.00125 2.21735 D36 -0.14221 -0.00004 -0.00103 -0.00034 -0.00137 -0.14359 D37 1.92683 -0.00002 -0.00098 -0.00045 -0.00143 1.92540 D38 -2.21249 -0.00001 -0.00099 -0.00030 -0.00130 -2.21379 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001889 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-2.699842D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.094891 0.760039 0.205360 2 6 0 -0.005135 0.111366 1.224499 3 6 0 1.200946 0.025044 2.066952 4 6 0 2.455582 0.398352 1.539508 5 6 0 3.535681 0.261187 2.368137 6 6 0 3.413237 -0.223589 3.669408 7 6 0 2.200950 -0.603720 4.200301 8 6 0 1.088779 -0.485605 3.360179 9 1 0 0.114017 -0.790966 3.723203 10 1 0 2.121142 -0.982202 5.210371 11 8 0 4.635792 -0.242008 4.273365 12 6 0 5.587113 0.139601 3.265120 13 8 0 4.849701 0.564324 2.115157 14 1 0 6.203506 -0.726637 3.007847 15 1 0 6.191908 0.966904 3.636878 16 1 0 2.533445 0.782936 0.531471 17 1 0 -0.883416 -0.442047 1.617529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211395 0.000000 3 C 2.384310 1.473706 0.000000 4 C 2.900980 2.497343 1.411265 0.000000 5 C 4.255293 3.723941 2.365896 1.368230 0.000000 6 C 5.027336 4.216045 2.742975 2.416689 1.394025 7 C 4.805235 3.772739 2.438551 2.854612 2.426190 8 C 3.592434 2.472680 1.394911 2.442207 2.743934 9 H 3.850257 2.659309 2.142534 3.415543 3.827664 10 H 5.744244 4.648023 3.426717 3.936117 3.409579 11 O 6.319187 5.564050 4.091178 3.554905 2.256843 12 C 6.483228 5.952997 4.548318 3.584854 2.242261 13 O 5.304208 4.956599 3.688707 2.467939 1.372056 14 H 7.052230 6.513816 5.145476 4.179540 2.915873 15 H 7.165330 6.704839 5.316152 4.322307 3.027091 16 H 2.648589 2.715821 2.169714 1.081715 2.156396 17 H 2.015193 1.110007 2.182824 3.444019 4.537220 6 7 8 9 10 6 C 0.000000 7 C 1.376948 0.000000 8 C 2.359529 1.398814 0.000000 9 H 3.348083 2.148947 1.084063 0.000000 10 H 2.149318 1.081600 2.176142 2.505352 0.000000 11 O 1.363724 2.462647 3.670769 4.588080 2.783762 12 C 2.240780 3.590709 4.542569 5.570510 4.129818 13 O 2.258303 3.567637 4.098410 5.181633 4.406487 14 H 2.911413 4.178219 5.132511 6.131701 4.645656 15 H 3.023135 4.325743 5.313028 6.327584 4.779752 16 H 3.410832 3.936202 3.420211 4.303249 5.017750 17 H 4.766461 4.026185 2.632162 2.355946 4.714621 11 12 13 14 15 11 O 0.000000 12 C 1.437775 0.000000 13 O 2.313826 1.430588 0.000000 14 H 2.072229 1.093845 2.072743 0.000000 15 H 2.070768 1.090143 2.068629 1.806626 0.000000 16 H 4.412726 4.148688 2.814408 4.677670 4.802265 17 H 6.128224 6.702285 5.842007 7.227616 7.491537 16 17 16 H 0.000000 17 H 3.788805 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8943089 0.7474700 0.5974609 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6047745220 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.02D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.77D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000228 -0.000283 -0.000087 Rot= 1.000000 0.000006 0.000021 -0.000047 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(RB3LYP) = -534.266722450 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001348522 -0.003379312 -0.002273803 2 6 -0.002226440 0.006527424 0.003867217 3 6 0.001398765 -0.006410110 -0.002662885 4 6 -0.000515835 0.003269537 0.001072463 5 6 0.000007488 -0.000000548 -0.000004764 6 6 -0.000003640 -0.000003979 0.000007491 7 6 0.000011219 0.000002165 -0.000002628 8 6 0.000002660 -0.000006240 0.000007381 9 1 -0.000000086 0.000002683 -0.000001895 10 1 -0.000003722 -0.000000649 0.000000352 11 8 -0.000013598 0.000001923 0.000006973 12 6 0.000026008 -0.000005027 -0.000004804 13 8 -0.000017584 0.000003546 -0.000000005 14 1 -0.000002412 0.000000385 -0.000001043 15 1 -0.000004749 -0.000001291 -0.000001291 16 1 -0.000000794 -0.000001214 -0.000000192 17 1 -0.000005803 0.000000706 -0.000008568 ------------------------------------------------------------------- Cartesian Forces: Max 0.006527424 RMS 0.001675505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004627848 RMS 0.000661987 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 39 out of 41 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 1 2 3 4 DE= -3.97D-08 DEPred=-2.70D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.77D-03 DXMaxT set to 9.78D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00053 0.01346 0.01689 0.01922 0.02116 Eigenvalues --- 0.02165 0.02212 0.02452 0.02856 0.03024 Eigenvalues --- 0.04656 0.08504 0.09575 0.09690 0.11588 Eigenvalues --- 0.12313 0.13395 0.14538 0.15877 0.18040 Eigenvalues --- 0.19152 0.21280 0.22176 0.22429 0.22660 Eigenvalues --- 0.26027 0.30238 0.30535 0.30922 0.31912 Eigenvalues --- 0.34224 0.34625 0.35201 0.35568 0.35758 Eigenvalues --- 0.35842 0.39195 0.40802 0.42894 0.46178 Eigenvalues --- 0.47935 0.49718 0.51034 0.904861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.98670441D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.20389 -1.27521 0.07132 Iteration 1 RMS(Cart)= 0.00070749 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28920 0.00000 0.00004 -0.00002 0.00002 2.28922 R2 2.78490 0.00000 0.00003 -0.00004 -0.00001 2.78489 R3 2.09761 0.00000 -0.00000 -0.00000 -0.00001 2.09760 R4 2.66690 -0.00001 -0.00001 0.00002 0.00001 2.66692 R5 2.63600 -0.00001 0.00002 -0.00002 0.00001 2.63601 R6 2.58558 0.00000 -0.00001 -0.00001 -0.00001 2.58557 R7 2.04414 -0.00000 -0.00001 0.00001 -0.00000 2.04414 R8 2.63432 0.00002 0.00007 -0.00003 0.00004 2.63436 R9 2.59281 -0.00001 -0.00004 0.00003 -0.00001 2.59280 R10 2.60206 0.00001 -0.00006 0.00004 -0.00003 2.60203 R11 2.57707 -0.00000 0.00000 0.00001 0.00002 2.57708 R12 2.64338 -0.00000 0.00003 -0.00002 0.00001 2.64339 R13 2.04393 0.00000 0.00001 -0.00001 0.00000 2.04393 R14 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R15 2.71700 0.00001 0.00013 -0.00008 0.00006 2.71706 R16 2.70342 0.00001 0.00002 -0.00002 -0.00001 2.70341 R17 2.06707 -0.00000 0.00001 0.00002 0.00003 2.06710 R18 2.06007 -0.00000 -0.00008 0.00002 -0.00007 2.06000 A1 2.18088 0.00004 -0.00008 0.00000 -0.00008 2.18080 A2 2.10160 0.00005 -0.00013 0.00009 -0.00004 2.10156 A3 1.99977 0.00007 0.00023 -0.00010 0.00013 1.99989 A4 2.09258 -0.00001 0.00001 -0.00007 -0.00006 2.09252 A5 2.07787 0.00001 0.00001 0.00006 0.00007 2.07793 A6 2.11159 0.00005 -0.00003 0.00002 -0.00001 2.11158 A7 2.03637 -0.00003 -0.00001 0.00001 -0.00000 2.03637 A8 2.10171 0.00001 0.00006 -0.00006 0.00000 2.10171 A9 2.14503 0.00001 -0.00005 0.00005 -0.00000 2.14503 A10 2.13040 -0.00000 0.00003 -0.00002 0.00001 2.13041 A11 2.24236 -0.00000 -0.00001 0.00001 0.00001 2.24236 A12 1.91035 0.00000 -0.00003 0.00001 -0.00002 1.91032 A13 2.13322 0.00001 -0.00002 0.00001 -0.00001 2.13321 A14 1.91703 -0.00001 -0.00001 -0.00002 -0.00003 1.91700 A15 2.23292 -0.00000 0.00003 0.00001 0.00004 2.23296 A16 2.03211 -0.00000 -0.00001 0.00001 -0.00000 2.03211 A17 2.11955 0.00001 0.00006 -0.00001 0.00005 2.11960 A18 2.13147 -0.00000 -0.00005 -0.00000 -0.00005 2.13142 A19 2.12209 -0.00002 0.00003 -0.00002 0.00001 2.12210 A20 2.07817 0.00001 -0.00003 0.00001 -0.00002 2.07815 A21 2.08289 0.00001 -0.00000 0.00001 0.00001 2.08291 A22 1.85357 0.00001 -0.00013 0.00001 -0.00012 1.85345 A23 1.87699 -0.00001 -0.00010 0.00002 -0.00008 1.87691 A24 1.90456 0.00002 0.00002 -0.00003 -0.00001 1.90455 A25 1.90642 -0.00001 -0.00001 -0.00000 -0.00001 1.90641 A26 1.91401 0.00001 -0.00002 0.00004 0.00001 1.91402 A27 1.91218 -0.00001 -0.00007 0.00005 -0.00002 1.91216 A28 1.94826 0.00000 0.00017 -0.00007 0.00010 1.94836 A29 1.85444 0.00000 -0.00007 -0.00002 -0.00010 1.85434 D1 -0.31416 0.00463 -0.00000 0.00000 -0.00000 -0.31416 D2 2.87844 0.00342 0.00021 -0.00012 0.00008 2.87852 D3 2.87400 0.00060 -0.00025 0.00018 -0.00007 2.87393 D4 -0.21659 -0.00060 -0.00004 0.00005 0.00001 -0.21658 D5 -3.11441 -0.00066 -0.00000 0.00007 0.00006 -3.11434 D6 0.03995 -0.00075 0.00015 -0.00007 0.00008 0.04003 D7 -0.02483 0.00057 -0.00021 0.00020 -0.00001 -0.02484 D8 3.12953 0.00048 -0.00006 0.00006 0.00001 3.12953 D9 3.13032 0.00064 0.00000 -0.00006 -0.00006 3.13026 D10 -0.01908 0.00072 -0.00004 -0.00001 -0.00006 -0.01914 D11 0.04031 -0.00058 0.00021 -0.00019 0.00002 0.04033 D12 -3.10909 -0.00050 0.00016 -0.00014 0.00002 -3.10907 D13 0.00124 -0.00025 0.00013 -0.00013 0.00000 0.00124 D14 -3.12492 -0.00018 0.00038 -0.00007 0.00030 -3.12461 D15 3.12972 -0.00016 -0.00003 0.00001 -0.00002 3.12970 D16 0.00356 -0.00009 0.00022 0.00007 0.00028 0.00385 D17 0.00815 -0.00008 -0.00004 0.00003 -0.00001 0.00815 D18 -3.12918 0.00003 0.00018 0.00001 0.00018 -3.12900 D19 3.13693 -0.00014 -0.00024 -0.00001 -0.00025 3.13667 D20 -0.00040 -0.00003 -0.00003 -0.00004 -0.00007 -0.00047 D21 -3.06504 -0.00002 0.00108 -0.00001 0.00107 -3.06398 D22 0.09042 0.00004 0.00130 0.00004 0.00134 0.09176 D23 0.00593 0.00009 0.00002 -0.00001 0.00001 0.00595 D24 3.13697 0.00018 0.00008 -0.00004 0.00004 3.13701 D25 -3.14074 -0.00004 -0.00024 0.00003 -0.00021 -3.14095 D26 -0.00970 0.00004 -0.00018 -0.00000 -0.00018 -0.00989 D27 -0.08932 0.00001 -0.00124 0.00002 -0.00122 -0.09055 D28 3.05684 0.00012 -0.00101 -0.00001 -0.00102 3.05582 D29 -0.02971 0.00024 -0.00011 0.00008 -0.00002 -0.02974 D30 3.11971 0.00015 -0.00006 0.00004 -0.00002 3.11968 D31 3.12251 0.00015 -0.00017 0.00011 -0.00005 3.12246 D32 -0.01125 0.00007 -0.00012 0.00007 -0.00005 -0.01130 D33 0.14345 0.00002 0.00202 0.00001 0.00203 0.14548 D34 -1.93160 0.00000 0.00209 -0.00003 0.00206 -1.92954 D35 2.21735 -0.00000 0.00187 0.00008 0.00195 2.21930 D36 -0.14359 -0.00004 -0.00204 -0.00003 -0.00207 -0.14565 D37 1.92540 -0.00001 -0.00209 -0.00004 -0.00212 1.92328 D38 -2.21379 -0.00001 -0.00193 -0.00007 -0.00199 -2.21578 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002878 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-6.475166D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.094698 0.759687 0.205215 2 6 0 -0.005013 0.111015 1.224372 3 6 0 1.200963 0.025018 2.067001 4 6 0 2.455548 0.398665 1.539659 5 6 0 3.535612 0.261743 2.368364 6 6 0 3.413207 -0.223121 3.669627 7 6 0 2.200989 -0.603573 4.200412 8 6 0 1.088847 -0.485720 3.360202 9 1 0 0.114135 -0.791359 3.723124 10 1 0 2.121143 -0.982085 5.210468 11 8 0 4.635716 -0.241011 4.273712 12 6 0 5.587054 0.139435 3.264998 13 8 0 4.849524 0.565520 2.115619 14 1 0 6.201983 -0.727688 3.007140 15 1 0 6.193217 0.965766 3.636588 16 1 0 2.533389 0.783321 0.531649 17 1 0 -0.883259 -0.442633 1.617134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211404 0.000000 3 C 2.384265 1.473701 0.000000 4 C 2.900833 2.497300 1.411271 0.000000 5 C 4.255151 3.723904 2.365892 1.368224 0.000000 6 C 5.027272 4.216058 2.742993 2.416711 1.394045 7 C 4.805232 3.772783 2.438569 2.854625 2.426188 8 C 3.592458 2.472729 1.394916 2.442209 2.743921 9 H 3.850330 2.659367 2.142524 3.415537 3.827650 10 H 5.744239 4.648050 3.426715 3.936132 3.409602 11 O 6.319089 5.564060 4.091195 3.554907 2.256843 12 C 6.483000 5.952829 4.548196 3.584735 2.242170 13 O 5.304025 4.956553 3.688700 2.467932 1.372051 14 H 7.050621 6.512179 5.143990 4.178271 2.914883 15 H 7.166217 6.705776 5.317068 4.323064 3.027689 16 H 2.648388 2.715759 2.169721 1.081714 2.156390 17 H 2.015172 1.110002 2.182901 3.444041 4.537280 6 7 8 9 10 6 C 0.000000 7 C 1.376934 0.000000 8 C 2.359524 1.398822 0.000000 9 H 3.348079 2.148960 1.084062 0.000000 10 H 2.149336 1.081601 2.176121 2.505325 0.000000 11 O 1.363733 2.462666 3.670786 4.588108 2.783843 12 C 2.240711 3.590613 4.542439 5.570377 4.129794 13 O 2.258296 3.567615 4.098388 5.181612 4.406499 14 H 2.910456 4.176992 5.131020 6.130138 4.644635 15 H 3.023739 4.326501 5.313925 6.328524 4.780482 16 H 3.410852 3.936215 3.420216 4.303246 5.017764 17 H 4.766606 4.026389 2.632364 2.356183 4.714816 11 12 13 14 15 11 O 0.000000 12 C 1.437806 0.000000 13 O 2.313778 1.430584 0.000000 14 H 2.072258 1.093861 2.072762 0.000000 15 H 2.070759 1.090107 2.068587 1.806673 0.000000 16 H 4.412717 4.148573 2.814406 4.676514 4.802944 17 H 6.128388 6.702180 5.842059 7.225927 7.492549 16 17 16 H 0.000000 17 H 3.788763 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8942093 0.7474984 0.5974792 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6075425638 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.02D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.77D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000287 -0.000369 -0.000104 Rot= 1.000000 0.000006 0.000028 -0.000072 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(RB3LYP) = -534.266722461 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001344842 -0.003382383 -0.002266200 2 6 -0.002228111 0.006534812 0.003846212 3 6 0.001407653 -0.006418518 -0.002657969 4 6 -0.000521142 0.003269423 0.001075407 5 6 0.000000422 -0.000003154 0.000005399 6 6 0.000004220 0.000001351 -0.000004214 7 6 -0.000005846 0.000000026 0.000000090 8 6 0.000000436 -0.000000883 0.000001434 9 1 -0.000000008 0.000001406 0.000000262 10 1 0.000000804 -0.000000403 -0.000000011 11 8 0.000000904 0.000001143 -0.000002199 12 6 -0.000004675 -0.000001763 0.000002254 13 8 0.000000478 0.000000452 -0.000000443 14 1 0.000001365 -0.000000752 -0.000000123 15 1 0.000001593 -0.000000483 -0.000000450 16 1 -0.000001713 -0.000000055 0.000000008 17 1 -0.000001220 -0.000000219 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.006534812 RMS 0.001675705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004626217 RMS 0.000661742 Search for a local minimum. Step number 5 out of a maximum of 95 on scan point 39 out of 41 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 1 2 3 4 5 DE= -1.04D-08 DEPred=-6.48D-09 R= 1.61D+00 Trust test= 1.61D+00 RLast= 5.56D-03 DXMaxT set to 9.78D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00044 0.01314 0.01687 0.01918 0.02115 Eigenvalues --- 0.02165 0.02213 0.02455 0.02856 0.03013 Eigenvalues --- 0.04767 0.08640 0.09535 0.09722 0.11654 Eigenvalues --- 0.12309 0.13457 0.14837 0.15939 0.18067 Eigenvalues --- 0.19089 0.21296 0.22036 0.22512 0.22724 Eigenvalues --- 0.25979 0.30466 0.30668 0.31039 0.31905 Eigenvalues --- 0.34451 0.34792 0.35329 0.35603 0.35764 Eigenvalues --- 0.35859 0.39252 0.40809 0.42931 0.46446 Eigenvalues --- 0.47978 0.50008 0.51039 0.907991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.75151338D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.14687 -0.14687 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010773 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28922 -0.00000 0.00000 -0.00001 -0.00000 2.28922 R2 2.78489 0.00000 -0.00000 0.00001 0.00001 2.78490 R3 2.09760 0.00000 -0.00000 0.00001 0.00000 2.09760 R4 2.66692 -0.00001 0.00000 -0.00001 -0.00000 2.66691 R5 2.63601 -0.00001 0.00000 0.00000 0.00000 2.63601 R6 2.58557 0.00000 -0.00000 0.00001 0.00000 2.58557 R7 2.04414 -0.00000 -0.00000 -0.00000 -0.00000 2.04414 R8 2.63436 0.00001 0.00001 -0.00001 -0.00000 2.63436 R9 2.59280 0.00000 -0.00000 0.00001 0.00000 2.59280 R10 2.60203 0.00001 -0.00000 0.00001 0.00001 2.60203 R11 2.57708 -0.00000 0.00000 0.00000 0.00000 2.57709 R12 2.64339 -0.00000 0.00000 -0.00001 -0.00000 2.64339 R13 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R14 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R15 2.71706 -0.00000 0.00001 -0.00002 -0.00001 2.71705 R16 2.70341 0.00000 -0.00000 0.00000 -0.00000 2.70341 R17 2.06710 0.00000 0.00000 0.00000 0.00001 2.06711 R18 2.06000 0.00000 -0.00001 0.00000 -0.00001 2.06000 A1 2.18080 0.00005 -0.00001 0.00001 0.00000 2.18080 A2 2.10156 0.00005 -0.00001 0.00000 -0.00000 2.10156 A3 1.99989 0.00005 0.00002 -0.00002 0.00000 1.99989 A4 2.09252 -0.00000 -0.00001 0.00000 -0.00001 2.09251 A5 2.07793 -0.00000 0.00001 -0.00001 -0.00000 2.07793 A6 2.11158 0.00006 -0.00000 0.00001 0.00001 2.11159 A7 2.03637 -0.00003 -0.00000 -0.00000 -0.00001 2.03636 A8 2.10171 0.00001 0.00000 -0.00001 -0.00001 2.10170 A9 2.14503 0.00001 -0.00000 0.00001 0.00001 2.14504 A10 2.13041 -0.00000 0.00000 0.00000 0.00000 2.13041 A11 2.24236 0.00000 0.00000 0.00000 0.00000 2.24236 A12 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A13 2.13321 0.00001 -0.00000 0.00000 0.00000 2.13321 A14 1.91700 -0.00000 -0.00000 0.00000 -0.00000 1.91700 A15 2.23296 -0.00001 0.00001 -0.00000 0.00000 2.23296 A16 2.03211 -0.00000 -0.00000 -0.00000 -0.00000 2.03211 A17 2.11960 0.00000 0.00001 -0.00001 -0.00000 2.11960 A18 2.13142 -0.00000 -0.00001 0.00001 0.00001 2.13143 A19 2.12210 -0.00002 0.00000 -0.00000 -0.00000 2.12210 A20 2.07815 0.00001 -0.00000 0.00000 -0.00000 2.07815 A21 2.08291 0.00001 0.00000 0.00000 0.00000 2.08291 A22 1.85345 0.00001 -0.00002 0.00000 -0.00002 1.85343 A23 1.87691 -0.00000 -0.00001 0.00000 -0.00001 1.87690 A24 1.90455 0.00002 -0.00000 0.00001 0.00000 1.90455 A25 1.90641 -0.00001 -0.00000 0.00001 0.00001 1.90642 A26 1.91402 0.00001 0.00000 -0.00000 0.00000 1.91402 A27 1.91216 -0.00001 -0.00000 0.00000 -0.00000 1.91216 A28 1.94836 -0.00000 0.00002 -0.00002 -0.00000 1.94836 A29 1.85434 -0.00000 -0.00001 -0.00001 -0.00002 1.85432 D1 -0.31416 0.00463 -0.00000 0.00000 -0.00000 -0.31416 D2 2.87852 0.00342 0.00001 0.00001 0.00002 2.87854 D3 2.87393 0.00061 -0.00001 0.00000 -0.00001 2.87392 D4 -0.21658 -0.00060 0.00000 0.00001 0.00001 -0.21656 D5 -3.11434 -0.00066 0.00001 0.00002 0.00003 -3.11431 D6 0.04003 -0.00075 0.00001 0.00002 0.00003 0.04006 D7 -0.02484 0.00057 -0.00000 0.00001 0.00001 -0.02483 D8 3.12953 0.00049 0.00000 0.00001 0.00001 3.12955 D9 3.13026 0.00064 -0.00001 -0.00001 -0.00002 3.13024 D10 -0.01914 0.00072 -0.00001 -0.00002 -0.00003 -0.01916 D11 0.04033 -0.00058 0.00000 -0.00001 -0.00000 0.04033 D12 -3.10907 -0.00050 0.00000 -0.00001 -0.00001 -3.10907 D13 0.00124 -0.00025 0.00000 -0.00001 -0.00001 0.00123 D14 -3.12461 -0.00018 0.00004 -0.00001 0.00004 -3.12458 D15 3.12970 -0.00016 -0.00000 -0.00001 -0.00001 3.12969 D16 0.00385 -0.00009 0.00004 -0.00001 0.00004 0.00389 D17 0.00815 -0.00008 -0.00000 0.00000 0.00000 0.00815 D18 -3.12900 0.00003 0.00003 0.00001 0.00004 -3.12896 D19 3.13667 -0.00014 -0.00004 -0.00000 -0.00004 3.13664 D20 -0.00047 -0.00003 -0.00001 0.00001 -0.00000 -0.00047 D21 -3.06398 -0.00003 0.00016 -0.00001 0.00015 -3.06383 D22 0.09176 0.00004 0.00020 -0.00001 0.00019 0.09195 D23 0.00595 0.00009 0.00000 0.00001 0.00001 0.00596 D24 3.13701 0.00018 0.00001 -0.00001 -0.00000 3.13701 D25 -3.14095 -0.00004 -0.00003 -0.00000 -0.00003 -3.14098 D26 -0.00989 0.00005 -0.00003 -0.00001 -0.00004 -0.00993 D27 -0.09055 0.00001 -0.00018 -0.00000 -0.00018 -0.09073 D28 3.05582 0.00013 -0.00015 0.00000 -0.00015 3.05567 D29 -0.02974 0.00024 -0.00000 -0.00000 -0.00001 -0.02975 D30 3.11968 0.00015 -0.00000 0.00000 -0.00000 3.11968 D31 3.12246 0.00015 -0.00001 0.00001 0.00000 3.12246 D32 -0.01130 0.00007 -0.00001 0.00002 0.00001 -0.01130 D33 0.14548 0.00002 0.00030 0.00000 0.00030 0.14578 D34 -1.92954 0.00000 0.00030 -0.00000 0.00030 -1.92924 D35 2.21930 0.00000 0.00029 0.00001 0.00030 2.21960 D36 -0.14565 -0.00003 -0.00030 0.00000 -0.00030 -0.14595 D37 1.92328 -0.00001 -0.00031 0.00001 -0.00030 1.92298 D38 -2.21578 -0.00001 -0.00029 -0.00001 -0.00031 -2.21609 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-7.021847D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4737 -DE/DX = 0.0 ! ! R3 R(2,17) 1.11 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4113 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3949 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3682 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.394 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3721 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3769 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3988 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4378 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4306 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0939 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0901 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.9505 -DE/DX = 0.0001 ! ! A2 A(1,2,17) 120.4105 -DE/DX = 0.0001 ! ! A3 A(3,2,17) 114.5854 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.8925 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.0568 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9846 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 116.6753 -DE/DX = 0.0 ! ! A8 A(3,4,16) 120.4193 -DE/DX = 0.0 ! ! A9 A(5,4,16) 122.9011 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0636 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.4779 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.4534 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.224 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8362 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9393 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.4314 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4443 -DE/DX = 0.0 ! ! A18 A(8,7,10) 122.1215 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.5876 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.0692 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3417 -DE/DX = 0.0 ! ! A22 A(6,11,12) 106.1946 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5389 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1224 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2294 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.6655 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5587 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6331 -DE/DX = 0.0 ! ! A29 A(5,13,12) 106.2457 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -17.9999 -DE/DX = 0.0046 ! ! D2 D(1,2,3,8) 164.9271 -DE/DX = 0.0034 ! ! D3 D(17,2,3,4) 164.6641 -DE/DX = 0.0006 ! ! D4 D(17,2,3,8) -12.4088 -DE/DX = -0.0006 ! ! D5 D(2,3,4,5) -178.4387 -DE/DX = -0.0007 ! ! D6 D(2,3,4,16) 2.2937 -DE/DX = -0.0007 ! ! D7 D(8,3,4,5) -1.4232 -DE/DX = 0.0006 ! ! D8 D(8,3,4,16) 179.3091 -DE/DX = 0.0005 ! ! D9 D(2,3,8,7) 179.3509 -DE/DX = 0.0006 ! ! D10 D(2,3,8,9) -1.0964 -DE/DX = 0.0007 ! ! D11 D(4,3,8,7) 2.3109 -DE/DX = -0.0006 ! ! D12 D(4,3,8,9) -178.1364 -DE/DX = -0.0005 ! ! D13 D(3,4,5,6) 0.0711 -DE/DX = -0.0002 ! ! D14 D(3,4,5,13) -179.0272 -DE/DX = -0.0002 ! ! D15 D(16,4,5,6) 179.3189 -DE/DX = -0.0002 ! ! D16 D(16,4,5,13) 0.2206 -DE/DX = -0.0001 ! ! D17 D(4,5,6,7) 0.4669 -DE/DX = -0.0001 ! ! D18 D(4,5,6,11) -179.2783 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 179.7182 -DE/DX = -0.0001 ! ! D20 D(13,5,6,11) -0.027 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -175.5529 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 5.2575 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.3409 -DE/DX = 0.0001 ! ! D24 D(5,6,7,10) 179.7375 -DE/DX = 0.0002 ! ! D25 D(11,6,7,8) -179.963 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -0.5664 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -5.188 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 175.0853 -DE/DX = 0.0001 ! ! D29 D(6,7,8,3) -1.7039 -DE/DX = 0.0002 ! ! D30 D(6,7,8,9) 178.7446 -DE/DX = 0.0002 ! ! D31 D(10,7,8,3) 178.9039 -DE/DX = 0.0002 ! ! D32 D(10,7,8,9) -0.6476 -DE/DX = 0.0001 ! ! D33 D(6,11,12,13) 8.3353 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -110.5545 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 127.1567 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -8.3452 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 110.1956 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -126.955 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01222142 RMS(Int)= 0.01111352 Iteration 2 RMS(Cart)= 0.00044335 RMS(Int)= 0.01110599 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.01110599 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01110599 Iteration 1 RMS(Cart)= 0.00516386 RMS(Int)= 0.00472058 Iteration 2 RMS(Cart)= 0.00219371 RMS(Int)= 0.00526547 Iteration 3 RMS(Cart)= 0.00093268 RMS(Int)= 0.00577436 Iteration 4 RMS(Cart)= 0.00039670 RMS(Int)= 0.00602752 Iteration 5 RMS(Cart)= 0.00016876 RMS(Int)= 0.00614088 Iteration 6 RMS(Cart)= 0.00007180 RMS(Int)= 0.00619006 Iteration 7 RMS(Cart)= 0.00003055 RMS(Int)= 0.00621115 Iteration 8 RMS(Cart)= 0.00001300 RMS(Int)= 0.00622016 Iteration 9 RMS(Cart)= 0.00000553 RMS(Int)= 0.00622399 Iteration 10 RMS(Cart)= 0.00000235 RMS(Int)= 0.00622563 Iteration 11 RMS(Cart)= 0.00000100 RMS(Int)= 0.00622632 Iteration 12 RMS(Cart)= 0.00000043 RMS(Int)= 0.00622662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.064287 0.693201 0.163158 2 6 0 -0.011916 0.137380 1.238693 3 6 0 1.200182 0.019934 2.068707 4 6 0 2.451762 0.407769 1.544714 5 6 0 3.533549 0.265378 2.370296 6 6 0 3.413802 -0.228771 3.668415 7 6 0 2.202308 -0.610516 4.200170 8 6 0 1.088440 -0.487815 3.362998 9 1 0 0.113396 -0.789590 3.728256 10 1 0 2.123907 -0.991096 5.209563 11 8 0 4.637324 -0.249254 4.270328 12 6 0 5.586559 0.139558 3.262873 13 8 0 4.846489 0.573831 2.118121 14 1 0 6.202309 -0.724667 2.997328 15 1 0 6.192143 0.963851 3.639886 16 1 0 2.526541 0.804195 0.541036 17 1 0 -0.894151 -0.410408 1.630743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211798 0.000000 3 C 2.383965 1.473737 0.000000 4 C 2.884558 2.497292 1.411182 0.000000 5 C 4.242514 3.723874 2.365545 1.368256 0.000000 6 C 5.023342 4.215823 2.742450 2.416777 1.394143 7 C 4.809844 3.772597 2.438208 2.854921 2.426485 8 C 3.600355 2.472717 1.394807 2.442718 2.744324 9 H 3.865251 2.659493 2.142553 3.416061 3.828114 10 H 5.752500 4.647903 3.426430 3.936423 3.409876 11 O 6.313653 5.563788 4.090665 3.554902 2.256831 12 C 6.468912 5.953171 4.547598 3.584824 2.242181 13 O 5.286952 4.956611 3.688469 2.468014 1.372059 14 H 7.022329 6.515560 5.141794 4.178410 2.914728 15 H 7.162668 6.703666 5.317824 4.323127 3.027845 16 H 2.620593 2.715720 2.169810 1.081719 2.156521 17 H 2.015052 1.110006 2.182484 3.445569 4.539621 6 7 8 9 10 6 C 0.000000 7 C 1.377030 0.000000 8 C 2.359596 1.398790 0.000000 9 H 3.348250 2.149028 1.084063 0.000000 10 H 2.149444 1.081602 2.176070 2.505399 0.000000 11 O 1.363717 2.462669 3.670795 4.588216 2.783839 12 C 2.240760 3.590863 4.542763 5.570944 4.130127 13 O 2.258356 3.567815 4.098749 5.182048 4.406639 14 H 2.910677 4.178501 5.132394 6.132971 4.647401 15 H 3.023629 4.325659 5.313359 6.327205 4.778729 16 H 3.410975 3.936470 3.420658 4.303695 5.018000 17 H 4.769021 4.028654 2.633888 2.357645 4.717395 11 12 13 14 15 11 O 0.000000 12 C 1.437772 0.000000 13 O 2.313701 1.430648 0.000000 14 H 2.072613 1.093868 2.073005 0.000000 15 H 2.070396 1.090105 2.068494 1.806676 0.000000 16 H 4.412797 4.148958 2.814680 4.677827 4.802603 17 H 6.131117 6.705663 5.844760 7.233676 7.492717 16 17 16 H 0.000000 17 H 3.789968 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8852154 0.7494787 0.5978155 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6945413463 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.97D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.65D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.014708 -0.038772 -0.015434 Rot= 0.999996 0.002304 0.001140 -0.000738 Ang= 0.31 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(RB3LYP) = -534.267127614 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000600929 0.001535031 0.001064824 2 6 0.002881335 -0.007299670 -0.004537274 3 6 -0.000903079 0.000518459 0.000313156 4 6 0.000072492 0.002020302 0.000834033 5 6 -0.000179526 -0.000126103 -0.000308122 6 6 0.000032612 -0.000045537 0.000212710 7 6 0.000106441 -0.000423271 -0.000055894 8 6 0.000260693 -0.000224665 0.000051312 9 1 -0.000026690 0.000147976 0.000015005 10 1 0.000042865 -0.000067030 -0.000020371 11 8 -0.000136487 -0.000052653 -0.000027237 12 6 -0.000015070 0.000191270 -0.000019086 13 8 -0.000016330 0.000003675 0.000092873 14 1 -0.000052744 -0.000020638 0.000010191 15 1 0.000031050 -0.000018177 -0.000019478 16 1 -0.000119066 -0.000158184 -0.000035709 17 1 -0.001377567 0.004019215 0.002429068 ------------------------------------------------------------------- Cartesian Forces: Max 0.007299670 RMS 0.001511990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004830974 RMS 0.000778241 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 40 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00044 0.01314 0.01687 0.01918 0.02115 Eigenvalues --- 0.02165 0.02213 0.02455 0.02860 0.03013 Eigenvalues --- 0.04771 0.08641 0.09535 0.09722 0.11653 Eigenvalues --- 0.12308 0.13453 0.14835 0.15939 0.18067 Eigenvalues --- 0.19081 0.21289 0.22035 0.22513 0.22726 Eigenvalues --- 0.25977 0.30467 0.30669 0.31039 0.31905 Eigenvalues --- 0.34451 0.34793 0.35329 0.35603 0.35764 Eigenvalues --- 0.35859 0.39252 0.40809 0.42932 0.46445 Eigenvalues --- 0.47978 0.50007 0.51039 0.907991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06617148D-03 EMin= 4.36115169D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02218709 RMS(Int)= 0.00126057 Iteration 2 RMS(Cart)= 0.00117955 RMS(Int)= 0.00032869 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00032868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032868 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28997 -0.00022 0.00000 0.00036 0.00036 2.29032 R2 2.78496 -0.00029 0.00000 -0.00230 -0.00230 2.78265 R3 2.09761 -0.00003 0.00000 -0.00017 -0.00017 2.09743 R4 2.66675 0.00000 0.00000 0.00089 0.00090 2.66764 R5 2.63580 0.00018 0.00000 0.00039 0.00040 2.63620 R6 2.58563 -0.00019 0.00000 -0.00117 -0.00117 2.58446 R7 2.04415 -0.00003 0.00000 -0.00004 -0.00004 2.04411 R8 2.63455 0.00017 0.00000 0.00139 0.00138 2.63593 R9 2.59282 -0.00005 0.00000 -0.00019 -0.00020 2.59262 R10 2.60221 -0.00012 0.00000 -0.00067 -0.00068 2.60153 R11 2.57705 -0.00014 0.00000 -0.00119 -0.00119 2.57586 R12 2.64333 0.00001 0.00000 0.00022 0.00022 2.64355 R13 2.04393 0.00000 0.00000 0.00003 0.00003 2.04396 R14 2.04858 -0.00001 0.00000 0.00006 0.00006 2.04864 R15 2.71699 0.00002 0.00000 0.00134 0.00134 2.71833 R16 2.70353 -0.00006 0.00000 -0.00029 -0.00029 2.70324 R17 2.06711 -0.00002 0.00000 -0.00033 -0.00033 2.06678 R18 2.06000 -0.00000 0.00000 -0.00019 -0.00019 2.05981 A1 2.17970 0.00035 0.00000 0.00465 0.00290 2.18261 A2 2.10074 -0.00004 0.00000 0.00196 0.00021 2.10095 A3 1.99923 0.00019 0.00000 0.00197 0.00022 1.99945 A4 2.09257 -0.00004 0.00000 0.00184 0.00180 2.09437 A5 2.07800 0.00014 0.00000 -0.00076 -0.00080 2.07720 A6 2.11257 -0.00010 0.00000 -0.00121 -0.00123 2.11134 A7 2.03596 -0.00000 0.00000 0.00036 0.00036 2.03631 A8 2.10198 -0.00014 0.00000 -0.00111 -0.00111 2.10087 A9 2.14520 0.00014 0.00000 0.00077 0.00077 2.14596 A10 2.13034 0.00008 0.00000 0.00038 0.00037 2.13071 A11 2.24244 -0.00002 0.00000 0.00018 0.00019 2.24263 A12 1.91029 -0.00006 0.00000 -0.00055 -0.00055 1.90974 A13 2.13340 0.00001 0.00000 -0.00016 -0.00017 2.13323 A14 1.91690 0.00002 0.00000 0.00037 0.00037 1.91727 A15 2.23285 -0.00003 0.00000 -0.00021 -0.00021 2.23264 A16 2.03214 -0.00010 0.00000 -0.00045 -0.00045 2.03169 A17 2.11964 0.00002 0.00000 0.00019 0.00019 2.11983 A18 2.13138 0.00008 0.00000 0.00028 0.00028 2.13166 A19 2.12176 0.00012 0.00000 0.00116 0.00116 2.12292 A20 2.07836 -0.00010 0.00000 -0.00095 -0.00096 2.07740 A21 2.08306 -0.00002 0.00000 -0.00019 -0.00020 2.08287 A22 1.85355 -0.00000 0.00000 0.00008 0.00008 1.85363 A23 1.87679 0.00003 0.00000 -0.00023 -0.00023 1.87656 A24 1.90507 -0.00006 0.00000 -0.00068 -0.00068 1.90439 A25 1.90595 0.00004 0.00000 0.00018 0.00018 1.90613 A26 1.91428 -0.00003 0.00000 -0.00037 -0.00037 1.91391 A27 1.91195 0.00002 0.00000 0.00008 0.00008 1.91203 A28 1.94836 0.00001 0.00000 0.00097 0.00097 1.94934 A29 1.85428 0.00002 0.00000 0.00062 0.00062 1.85490 D1 -0.15708 -0.00166 0.00000 0.00000 0.00001 -0.15708 D2 2.99460 -0.00199 0.00000 0.01476 0.01478 3.00937 D3 2.89445 0.00483 0.00000 0.11001 0.10999 3.00444 D4 -0.23706 0.00451 0.00000 0.12477 0.12476 -0.11230 D5 -3.13680 -0.00007 0.00000 0.00718 0.00719 -3.12961 D6 0.01473 -0.00020 0.00000 0.00638 0.00639 0.02113 D7 -0.00550 0.00026 0.00000 -0.00787 -0.00787 -0.01337 D8 -3.13715 0.00013 0.00000 -0.00867 -0.00867 3.13737 D9 -3.13121 -0.00007 0.00000 -0.01337 -0.01336 3.13861 D10 0.00536 0.00010 0.00000 -0.01180 -0.01179 -0.00643 D11 0.02059 -0.00040 0.00000 0.00154 0.00154 0.02213 D12 -3.12603 -0.00023 0.00000 0.00311 0.00311 -3.12292 D13 -0.00720 -0.00004 0.00000 0.00810 0.00810 0.00090 D14 -3.13059 -0.00003 0.00000 0.00733 0.00733 -3.12326 D15 3.12418 0.00009 0.00000 0.00891 0.00891 3.13309 D16 0.00079 0.00010 0.00000 0.00814 0.00814 0.00893 D17 0.00541 -0.00005 0.00000 -0.00193 -0.00193 0.00348 D18 -3.12797 -0.00001 0.00000 -0.00111 -0.00111 -3.12908 D19 3.13189 -0.00006 0.00000 -0.00128 -0.00128 3.13061 D20 -0.00149 -0.00002 0.00000 -0.00047 -0.00046 -0.00196 D21 -3.06468 -0.00002 0.00000 0.00007 0.00007 -3.06462 D22 0.09327 -0.00001 0.00000 -0.00063 -0.00063 0.09264 D23 0.00908 -0.00007 0.00000 -0.00463 -0.00463 0.00445 D24 -3.14019 0.00005 0.00000 -0.00196 -0.00196 3.14103 D25 3.14088 -0.00012 0.00000 -0.00560 -0.00560 3.13528 D26 -0.00839 -0.00000 0.00000 -0.00293 -0.00293 -0.01132 D27 -0.09048 0.00004 0.00000 0.00142 0.00141 -0.08906 D28 3.05992 0.00008 0.00000 0.00229 0.00229 3.06221 D29 -0.02174 0.00029 0.00000 0.00471 0.00471 -0.01702 D30 3.12490 0.00012 0.00000 0.00314 0.00314 3.12804 D31 3.12759 0.00017 0.00000 0.00203 0.00203 3.12962 D32 -0.00896 0.00001 0.00000 0.00045 0.00045 -0.00851 D33 0.14633 -0.00004 0.00000 -0.00181 -0.00181 0.14452 D34 -1.92922 0.00001 0.00000 -0.00086 -0.00086 -1.93009 D35 2.21958 0.00002 0.00000 -0.00175 -0.00175 2.21783 D36 -0.14709 0.00003 0.00000 0.00150 0.00150 -0.14559 D37 1.92254 -0.00004 0.00000 0.00035 0.00035 1.92289 D38 -2.21649 -0.00004 0.00000 0.00138 0.00138 -2.21511 Item Value Threshold Converged? Maximum Force 0.005050 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.147632 0.001800 NO RMS Displacement 0.022150 0.001200 NO Predicted change in Energy=-5.494615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.062166 0.663661 0.148201 2 6 0 -0.007232 0.120387 1.230213 3 6 0 1.202070 0.016370 2.063925 4 6 0 2.455169 0.402572 1.541083 5 6 0 3.534870 0.264200 2.369053 6 6 0 3.414533 -0.233656 3.666486 7 6 0 2.203701 -0.620924 4.194817 8 6 0 1.090448 -0.494663 3.357161 9 1 0 0.115105 -0.797761 3.720617 10 1 0 2.124760 -1.005858 5.202533 11 8 0 4.636094 -0.250248 4.271069 12 6 0 5.586418 0.147030 3.266938 13 8 0 4.846944 0.579351 2.121254 14 1 0 6.207192 -0.713263 3.001046 15 1 0 6.185831 0.974031 3.647568 16 1 0 2.531082 0.794033 0.535566 17 1 0 -0.916463 -0.332284 1.677756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211987 0.000000 3 C 2.384801 1.472517 0.000000 4 C 2.888817 2.497937 1.411657 0.000000 5 C 4.246224 3.723456 2.365688 1.367638 0.000000 6 C 5.027022 4.215359 2.743303 2.417128 1.394875 7 C 4.812423 3.771823 2.439285 2.855361 2.426700 8 C 3.601063 2.471254 1.395017 2.442464 2.743616 9 H 3.863850 2.657081 2.142178 3.415709 3.827437 10 H 5.754669 4.646843 3.427414 3.936885 3.410288 11 O 6.317192 5.562792 4.090855 3.554635 2.257215 12 C 6.473015 5.952972 4.548277 3.584494 2.242493 13 O 5.291447 4.956575 3.688543 2.467476 1.371956 14 H 7.024207 6.515358 5.144104 4.177829 2.914816 15 H 7.167940 6.702712 5.316288 4.322231 3.027550 16 H 2.625259 2.716500 2.169543 1.081697 2.156383 17 H 2.015260 1.109914 2.181483 3.453490 4.544012 6 7 8 9 10 6 C 0.000000 7 C 1.376671 0.000000 8 C 2.359063 1.398908 0.000000 9 H 3.347741 2.149040 1.084095 0.000000 10 H 2.149244 1.081618 2.176355 2.505612 0.000000 11 O 1.363087 2.461656 3.669683 4.587168 2.783051 12 C 2.240902 3.590750 4.542428 5.570791 4.130224 13 O 2.258434 3.567500 4.097833 5.181187 4.406524 14 H 2.910632 4.178703 5.133778 6.135018 4.647409 15 H 3.023071 4.324433 5.310775 6.324420 4.778093 16 H 3.411641 3.936928 3.420170 4.302941 5.018494 17 H 4.766792 4.019246 2.621919 2.335398 4.703912 11 12 13 14 15 11 O 0.000000 12 C 1.438479 0.000000 13 O 2.313956 1.430494 0.000000 14 H 2.072604 1.093692 2.072476 0.000000 15 H 2.071061 1.090003 2.068338 1.807044 0.000000 16 H 4.413114 4.148985 2.814909 4.675929 4.803555 17 H 6.128857 6.711386 5.851892 7.255529 7.485265 16 17 16 H 0.000000 17 H 3.802467 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8873748 0.7490620 0.5974939 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6721742535 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.97D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.57D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.011296 -0.031347 -0.014152 Rot= 0.999998 0.000713 0.000908 -0.001500 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.267680047 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000643873 -0.001906645 -0.000536054 2 6 -0.000890601 0.003308717 0.000968500 3 6 0.000639694 -0.003350017 -0.001106894 4 6 -0.000375595 0.001854565 0.000515994 5 6 0.000033541 -0.000230160 0.000247288 6 6 0.000015774 0.000122409 -0.000241991 7 6 -0.000197383 -0.000057054 -0.000020627 8 6 -0.000019707 0.000030540 0.000053219 9 1 0.000005447 0.000060008 0.000005484 10 1 0.000012826 -0.000024864 -0.000030185 11 8 0.000280975 0.000074222 -0.000144945 12 6 -0.000343340 0.000009183 0.000026837 13 8 0.000084944 0.000030029 0.000017676 14 1 0.000066546 -0.000031077 0.000040053 15 1 0.000073804 -0.000016863 0.000040575 16 1 -0.000050290 -0.000006046 -0.000019721 17 1 0.000019491 0.000133054 0.000184791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350017 RMS 0.000819650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002215714 RMS 0.000328158 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 40 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.52D-04 DEPred=-5.49D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.6449D+00 5.0972D-01 Trust test= 1.01D+00 RLast= 1.70D-01 DXMaxT set to 9.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.01320 0.01686 0.01920 0.02116 Eigenvalues --- 0.02168 0.02213 0.02457 0.02870 0.03020 Eigenvalues --- 0.04653 0.08640 0.09538 0.09722 0.11649 Eigenvalues --- 0.12307 0.13453 0.14836 0.15939 0.18090 Eigenvalues --- 0.19082 0.21292 0.22044 0.22514 0.22727 Eigenvalues --- 0.25978 0.30466 0.30668 0.31039 0.31908 Eigenvalues --- 0.34452 0.34794 0.35330 0.35604 0.35764 Eigenvalues --- 0.35859 0.39252 0.40811 0.42933 0.46453 Eigenvalues --- 0.47978 0.50016 0.51046 0.907981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39755210D-06 EMin= 4.36499040D-04 Quartic linear search produced a step of 0.03915. Iteration 1 RMS(Cart)= 0.00219620 RMS(Int)= 0.00001393 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00001338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001338 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29032 -0.00041 0.00001 -0.00041 -0.00040 2.28993 R2 2.78265 -0.00005 -0.00009 0.00003 -0.00006 2.78259 R3 2.09743 0.00000 -0.00001 -0.00003 -0.00003 2.09740 R4 2.66764 -0.00006 0.00004 -0.00007 -0.00004 2.66761 R5 2.63620 -0.00006 0.00002 -0.00015 -0.00014 2.63606 R6 2.58446 0.00007 -0.00005 0.00014 0.00009 2.58455 R7 2.04411 0.00001 -0.00000 0.00002 0.00002 2.04413 R8 2.63593 -0.00020 0.00005 -0.00039 -0.00034 2.63559 R9 2.59262 0.00006 -0.00001 0.00023 0.00023 2.59285 R10 2.60153 0.00018 -0.00003 0.00025 0.00023 2.60176 R11 2.57586 0.00011 -0.00005 0.00046 0.00042 2.57628 R12 2.64355 -0.00007 0.00001 -0.00011 -0.00011 2.64345 R13 2.04396 -0.00002 0.00000 -0.00005 -0.00005 2.04391 R14 2.04864 -0.00002 0.00000 -0.00004 -0.00004 2.04860 R15 2.71833 -0.00023 0.00005 -0.00068 -0.00063 2.71770 R16 2.70324 -0.00006 -0.00001 -0.00026 -0.00027 2.70297 R17 2.06678 0.00005 -0.00001 0.00028 0.00027 2.06705 R18 2.05981 0.00004 -0.00001 -0.00001 -0.00001 2.05979 A1 2.18261 -0.00014 0.00011 -0.00076 -0.00072 2.18189 A2 2.10095 0.00022 0.00001 0.00107 0.00101 2.10196 A3 1.99945 -0.00005 0.00001 -0.00031 -0.00037 1.99908 A4 2.09437 -0.00023 0.00007 -0.00128 -0.00121 2.09316 A5 2.07720 0.00013 -0.00003 0.00095 0.00092 2.07812 A6 2.11134 0.00012 -0.00005 0.00032 0.00027 2.11161 A7 2.03631 -0.00004 0.00001 -0.00008 -0.00007 2.03624 A8 2.10087 -0.00003 -0.00004 -0.00032 -0.00037 2.10050 A9 2.14596 0.00007 0.00003 0.00042 0.00045 2.14641 A10 2.13071 -0.00002 0.00001 -0.00011 -0.00009 2.13062 A11 2.24263 -0.00001 0.00001 0.00003 0.00003 2.24266 A12 1.90974 0.00003 -0.00002 0.00006 0.00004 1.90978 A13 2.13323 0.00002 -0.00001 0.00009 0.00008 2.13331 A14 1.91727 -0.00005 0.00001 -0.00030 -0.00028 1.91699 A15 2.23264 0.00003 -0.00001 0.00021 0.00020 2.23284 A16 2.03169 0.00001 -0.00002 0.00010 0.00008 2.03177 A17 2.11983 -0.00001 0.00001 0.00001 0.00002 2.11985 A18 2.13166 0.00000 0.00001 -0.00011 -0.00010 2.13156 A19 2.12292 -0.00009 0.00005 -0.00030 -0.00025 2.12266 A20 2.07740 0.00003 -0.00004 0.00013 0.00010 2.07749 A21 2.08287 0.00005 -0.00001 0.00017 0.00016 2.08303 A22 1.85363 0.00004 0.00000 -0.00023 -0.00024 1.85339 A23 1.87656 0.00002 -0.00001 0.00002 0.00000 1.87657 A24 1.90439 -0.00002 -0.00003 -0.00010 -0.00013 1.90426 A25 1.90613 -0.00003 0.00001 -0.00003 -0.00002 1.90611 A26 1.91391 0.00005 -0.00001 0.00028 0.00026 1.91417 A27 1.91203 0.00004 0.00000 0.00033 0.00034 1.91237 A28 1.94934 -0.00006 0.00004 -0.00048 -0.00044 1.94890 A29 1.85490 -0.00004 0.00002 -0.00050 -0.00048 1.85442 D1 -0.15708 0.00222 0.00000 0.00000 -0.00000 -0.15708 D2 3.00937 0.00160 0.00058 0.00019 0.00077 3.01014 D3 3.00444 0.00049 0.00431 0.00007 0.00437 3.00881 D4 -0.11230 -0.00012 0.00488 0.00025 0.00514 -0.10716 D5 -3.12961 -0.00028 0.00028 0.00185 0.00213 -3.12748 D6 0.02113 -0.00037 0.00025 0.00078 0.00103 0.02215 D7 -0.01337 0.00034 -0.00031 0.00167 0.00136 -0.01201 D8 3.13737 0.00026 -0.00034 0.00059 0.00025 3.13762 D9 3.13861 0.00027 -0.00052 -0.00170 -0.00222 3.13639 D10 -0.00643 0.00033 -0.00046 -0.00143 -0.00189 -0.00833 D11 0.02213 -0.00035 0.00006 -0.00149 -0.00142 0.02070 D12 -3.12292 -0.00029 0.00012 -0.00122 -0.00110 -3.12402 D13 0.00090 -0.00016 0.00032 -0.00110 -0.00079 0.00011 D14 -3.12326 -0.00010 0.00029 0.00054 0.00083 -3.12243 D15 3.13309 -0.00007 0.00035 -0.00001 0.00034 3.13344 D16 0.00893 -0.00002 0.00032 0.00164 0.00196 0.01089 D17 0.00348 -0.00004 -0.00008 0.00032 0.00025 0.00373 D18 -3.12908 0.00002 -0.00004 0.00081 0.00077 -3.12831 D19 3.13061 -0.00008 -0.00005 -0.00105 -0.00110 3.12951 D20 -0.00196 -0.00003 -0.00002 -0.00055 -0.00057 -0.00253 D21 -3.06462 -0.00002 0.00000 0.00235 0.00235 -3.06226 D22 0.09264 0.00002 -0.00002 0.00383 0.00381 0.09644 D23 0.00445 0.00004 -0.00018 -0.00005 -0.00023 0.00422 D24 3.14103 0.00008 -0.00008 -0.00011 -0.00018 3.14085 D25 3.13528 -0.00002 -0.00022 -0.00064 -0.00086 3.13442 D26 -0.01132 0.00002 -0.00011 -0.00070 -0.00081 -0.01214 D27 -0.08906 0.00001 0.00006 -0.00297 -0.00292 -0.09198 D28 3.06221 0.00007 0.00009 -0.00244 -0.00235 3.05986 D29 -0.01702 0.00015 0.00018 0.00063 0.00082 -0.01620 D30 3.12804 0.00009 0.00012 0.00037 0.00049 3.12853 D31 3.12962 0.00011 0.00008 0.00069 0.00077 3.13039 D32 -0.00851 0.00005 0.00002 0.00043 0.00044 -0.00806 D33 0.14452 0.00001 -0.00007 0.00531 0.00524 0.14976 D34 -1.93009 -0.00005 -0.00003 0.00503 0.00500 -1.92509 D35 2.21783 0.00006 -0.00007 0.00571 0.00564 2.22347 D36 -0.14559 -0.00002 0.00006 -0.00562 -0.00556 -0.15115 D37 1.92289 -0.00001 0.00001 -0.00558 -0.00557 1.91733 D38 -2.21511 -0.00002 0.00005 -0.00578 -0.00573 -2.22084 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.007409 0.001800 NO RMS Displacement 0.002197 0.001200 NO Predicted change in Energy=-1.972910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.059245 0.660730 0.146656 2 6 0 -0.006198 0.118151 1.228874 3 6 0 1.201878 0.016227 2.064561 4 6 0 2.454558 0.404061 1.541976 5 6 0 3.534459 0.265737 2.369772 6 6 0 3.414372 -0.232662 3.666829 7 6 0 2.203686 -0.620903 4.195091 8 6 0 1.090261 -0.494751 3.357739 9 1 0 0.115022 -0.798111 3.721190 10 1 0 2.125016 -1.006442 5.202570 11 8 0 4.636172 -0.248040 4.271459 12 6 0 5.586005 0.146746 3.266360 13 8 0 4.846239 0.583098 2.122574 14 1 0 6.203271 -0.715684 2.998642 15 1 0 6.189419 0.970794 3.647052 16 1 0 2.529762 0.795636 0.536439 17 1 0 -0.916319 -0.331607 1.677501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211777 0.000000 3 C 2.384150 1.472484 0.000000 4 C 2.886521 2.497018 1.411637 0.000000 5 C 4.244169 3.722860 2.365659 1.367686 0.000000 6 C 5.025513 4.215091 2.743053 2.416952 1.394697 7 C 4.811784 3.772033 2.438999 2.855260 2.426701 8 C 3.601049 2.471828 1.394943 2.442573 2.743815 9 H 3.864696 2.658170 2.142154 3.415790 3.827617 10 H 5.754366 4.647262 3.427118 3.936758 3.410237 11 O 6.315599 5.562645 4.090796 3.554539 2.257022 12 C 6.470361 5.951882 4.547738 3.584085 2.242068 13 O 5.289050 4.955908 3.688641 2.467647 1.372075 14 H 7.017653 6.510367 5.140247 4.174752 2.912254 15 H 7.169011 6.705241 5.318933 4.324548 3.029416 16 H 2.621657 2.714692 2.169311 1.081708 2.156692 17 H 2.015638 1.109895 2.181183 3.452881 4.543730 6 7 8 9 10 6 C 0.000000 7 C 1.376791 0.000000 8 C 2.359177 1.398853 0.000000 9 H 3.347895 2.149071 1.084074 0.000000 10 H 2.149343 1.081593 2.176223 2.505587 0.000000 11 O 1.363308 2.462082 3.670045 4.587611 2.783532 12 C 2.240606 3.590530 4.542199 5.570573 4.130035 13 O 2.258413 3.567636 4.098140 5.181479 4.406593 14 H 2.908220 4.175782 5.130364 6.131530 4.644783 15 H 3.024828 4.326651 5.313467 6.327150 4.780007 16 H 3.411638 3.936832 3.420087 4.302748 5.018375 17 H 4.766770 4.019500 2.622247 2.336226 4.704384 11 12 13 14 15 11 O 0.000000 12 C 1.438144 0.000000 13 O 2.313573 1.430351 0.000000 14 H 2.072330 1.093836 2.072647 0.000000 15 H 2.070752 1.089996 2.068447 1.806886 0.000000 16 H 4.413229 4.148994 2.815504 4.673457 4.806213 17 H 6.129091 6.710701 5.851653 7.251310 7.487783 16 17 16 H 0.000000 17 H 3.801076 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8863100 0.7494063 0.5976716 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7116976938 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.54D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.001755 -0.002704 -0.001254 Rot= 1.000000 0.000082 0.000147 -0.000255 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(RB3LYP) = -534.267682191 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000512254 -0.001954831 -0.000889809 2 6 -0.000910155 0.003667329 0.001563589 3 6 0.000754053 -0.003386229 -0.001275598 4 6 -0.000309576 0.001706513 0.000552297 5 6 0.000021888 -0.000052736 0.000099834 6 6 0.000060241 0.000032860 -0.000090005 7 6 -0.000108917 -0.000005983 0.000009605 8 6 -0.000005950 -0.000006158 0.000014872 9 1 -0.000000505 0.000017250 0.000002309 10 1 0.000019835 -0.000008983 -0.000004373 11 8 0.000052283 0.000024311 -0.000053332 12 6 -0.000132008 -0.000013561 0.000036575 13 8 0.000021843 0.000005402 0.000002584 14 1 0.000030730 -0.000007689 0.000007437 15 1 0.000033633 -0.000000658 0.000000778 16 1 -0.000021569 0.000000184 0.000001389 17 1 -0.000018081 -0.000017022 0.000021849 ------------------------------------------------------------------- Cartesian Forces: Max 0.003667329 RMS 0.000870450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002379120 RMS 0.000341066 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 40 out of 41 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 1 2 3 DE= -2.14D-06 DEPred=-1.97D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.6449D+00 5.1571D-02 Trust test= 1.09D+00 RLast= 1.72D-02 DXMaxT set to 9.78D-01 ITU= 1 1 0 Eigenvalues --- 0.00043 0.01298 0.01684 0.01912 0.02117 Eigenvalues --- 0.02170 0.02215 0.02452 0.02835 0.03020 Eigenvalues --- 0.04806 0.08525 0.09534 0.09727 0.11539 Eigenvalues --- 0.12306 0.13563 0.14830 0.15932 0.18074 Eigenvalues --- 0.19140 0.21391 0.21893 0.22593 0.22678 Eigenvalues --- 0.25825 0.30305 0.30571 0.31189 0.31705 Eigenvalues --- 0.34336 0.34629 0.35186 0.35562 0.35772 Eigenvalues --- 0.35842 0.39222 0.40804 0.42952 0.46171 Eigenvalues --- 0.48022 0.49670 0.50999 0.894501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.21707537D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40870 -0.40870 Iteration 1 RMS(Cart)= 0.00106945 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28993 -0.00010 -0.00016 0.00002 -0.00014 2.28979 R2 2.78259 0.00006 -0.00003 0.00024 0.00022 2.78281 R3 2.09740 0.00003 -0.00001 0.00012 0.00010 2.09750 R4 2.66761 -0.00003 -0.00002 -0.00008 -0.00010 2.66751 R5 2.63606 -0.00001 -0.00006 0.00006 0.00001 2.63607 R6 2.58455 0.00005 0.00004 0.00008 0.00011 2.58467 R7 2.04413 -0.00000 0.00001 -0.00002 -0.00001 2.04412 R8 2.63559 -0.00006 -0.00014 -0.00001 -0.00014 2.63545 R9 2.59285 0.00001 0.00009 -0.00003 0.00006 2.59291 R10 2.60176 0.00007 0.00009 0.00005 0.00014 2.60190 R11 2.57628 -0.00000 0.00017 -0.00007 0.00010 2.57638 R12 2.64345 -0.00004 -0.00004 -0.00005 -0.00009 2.64336 R13 2.04391 -0.00000 -0.00002 0.00001 -0.00001 2.04391 R14 2.04860 -0.00000 -0.00002 0.00001 -0.00001 2.04859 R15 2.71770 -0.00008 -0.00026 -0.00004 -0.00030 2.71740 R16 2.70297 -0.00001 -0.00011 0.00007 -0.00004 2.70293 R17 2.06705 0.00002 0.00011 0.00002 0.00013 2.06718 R18 2.05979 0.00002 -0.00001 -0.00000 -0.00001 2.05979 A1 2.18189 0.00004 -0.00029 0.00039 0.00010 2.18199 A2 2.10196 0.00002 0.00041 -0.00033 0.00008 2.10204 A3 1.99908 -0.00001 -0.00015 -0.00002 -0.00017 1.99891 A4 2.09316 -0.00001 -0.00049 0.00041 -0.00008 2.09308 A5 2.07812 -0.00003 0.00037 -0.00046 -0.00008 2.07804 A6 2.11161 0.00005 0.00011 0.00005 0.00016 2.11177 A7 2.03624 -0.00003 -0.00003 -0.00007 -0.00010 2.03615 A8 2.10050 -0.00001 -0.00015 0.00004 -0.00011 2.10039 A9 2.14641 0.00003 0.00018 0.00003 0.00021 2.14662 A10 2.13062 -0.00001 -0.00004 0.00002 -0.00002 2.13060 A11 2.24266 0.00000 0.00001 0.00002 0.00003 2.24269 A12 1.90978 0.00000 0.00001 -0.00003 -0.00002 1.90976 A13 2.13331 0.00001 0.00003 0.00003 0.00007 2.13338 A14 1.91699 -0.00000 -0.00012 0.00005 -0.00007 1.91692 A15 2.23284 -0.00001 0.00008 -0.00008 -0.00000 2.23284 A16 2.03177 -0.00000 0.00003 -0.00006 -0.00003 2.03174 A17 2.11985 -0.00002 0.00001 -0.00014 -0.00013 2.11972 A18 2.13156 0.00002 -0.00004 0.00020 0.00016 2.13172 A19 2.12266 -0.00002 -0.00010 0.00003 -0.00008 2.12258 A20 2.07749 0.00001 0.00004 -0.00002 0.00002 2.07751 A21 2.08303 0.00001 0.00007 -0.00001 0.00006 2.08308 A22 1.85339 0.00001 -0.00010 -0.00006 -0.00016 1.85324 A23 1.87657 0.00001 0.00000 -0.00002 -0.00002 1.87655 A24 1.90426 0.00001 -0.00005 0.00009 0.00004 1.90430 A25 1.90611 0.00000 -0.00001 0.00014 0.00013 1.90624 A26 1.91417 0.00001 0.00011 -0.00006 0.00004 1.91422 A27 1.91237 -0.00000 0.00014 -0.00010 0.00004 1.91241 A28 1.94890 -0.00003 -0.00018 -0.00005 -0.00023 1.94867 A29 1.85442 -0.00002 -0.00020 -0.00004 -0.00024 1.85418 D1 -0.15708 0.00238 -0.00000 0.00000 -0.00000 -0.15708 D2 3.01014 0.00176 0.00031 -0.00009 0.00022 3.01036 D3 3.00881 0.00031 0.00179 -0.00170 0.00008 3.00889 D4 -0.10716 -0.00031 0.00210 -0.00180 0.00030 -0.10686 D5 -3.12748 -0.00033 0.00087 -0.00024 0.00063 -3.12685 D6 0.02215 -0.00038 0.00042 0.00002 0.00044 0.02259 D7 -0.01201 0.00031 0.00055 -0.00016 0.00040 -0.01161 D8 3.13762 0.00025 0.00010 0.00011 0.00021 3.13783 D9 3.13639 0.00032 -0.00091 0.00041 -0.00049 3.13590 D10 -0.00833 0.00036 -0.00077 0.00024 -0.00053 -0.00886 D11 0.02070 -0.00031 -0.00058 0.00032 -0.00027 0.02044 D12 -3.12402 -0.00027 -0.00045 0.00015 -0.00030 -3.12432 D13 0.00011 -0.00014 -0.00032 0.00004 -0.00028 -0.00017 D14 -3.12243 -0.00010 0.00034 -0.00013 0.00021 -3.12222 D15 3.13344 -0.00008 0.00014 -0.00023 -0.00009 3.13335 D16 0.01089 -0.00005 0.00080 -0.00040 0.00041 0.01130 D17 0.00373 -0.00004 0.00010 -0.00008 0.00002 0.00375 D18 -3.12831 0.00002 0.00032 0.00005 0.00037 -3.12795 D19 3.12951 -0.00007 -0.00045 0.00006 -0.00039 3.12912 D20 -0.00253 -0.00001 -0.00023 0.00019 -0.00004 -0.00257 D21 -3.06226 -0.00002 0.00096 0.00036 0.00132 -3.06095 D22 0.09644 0.00002 0.00156 0.00020 0.00176 0.09820 D23 0.00422 0.00005 -0.00009 0.00022 0.00013 0.00435 D24 3.14085 0.00009 -0.00008 -0.00001 -0.00008 3.14077 D25 3.13442 -0.00002 -0.00035 0.00006 -0.00029 3.13413 D26 -0.01214 0.00002 -0.00033 -0.00017 -0.00050 -0.01264 D27 -0.09198 0.00000 -0.00119 -0.00051 -0.00170 -0.09368 D28 3.05986 0.00006 -0.00096 -0.00036 -0.00132 3.05853 D29 -0.01620 0.00012 0.00033 -0.00034 -0.00000 -0.01620 D30 3.12853 0.00008 0.00020 -0.00017 0.00003 3.12856 D31 3.13039 0.00009 0.00032 -0.00010 0.00021 3.13060 D32 -0.00806 0.00004 0.00018 0.00007 0.00025 -0.00782 D33 0.14976 0.00001 0.00214 0.00062 0.00277 0.15253 D34 -1.92509 -0.00001 0.00204 0.00066 0.00270 -1.92238 D35 2.22347 0.00001 0.00230 0.00057 0.00288 2.22635 D36 -0.15115 -0.00002 -0.00227 -0.00051 -0.00278 -0.15393 D37 1.91733 0.00000 -0.00228 -0.00045 -0.00272 1.91460 D38 -2.22084 -0.00002 -0.00234 -0.00061 -0.00295 -2.22379 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003905 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-1.022882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.059200 0.659736 0.146278 2 6 0 -0.006003 0.117435 1.228545 3 6 0 1.202009 0.016371 2.064630 4 6 0 2.454497 0.404876 1.542222 5 6 0 3.534412 0.266616 2.370110 6 6 0 3.414309 -0.231996 3.667001 7 6 0 2.203627 -0.620611 4.195190 8 6 0 1.090291 -0.494715 3.357760 9 1 0 0.115068 -0.798302 3.721054 10 1 0 2.125159 -1.006379 5.202593 11 8 0 4.636071 -0.246778 4.271843 12 6 0 5.585850 0.146388 3.266286 13 8 0 4.846107 0.584748 2.123282 14 1 0 6.201205 -0.717239 2.997738 15 1 0 6.191430 0.968939 3.646766 16 1 0 2.529460 0.796677 0.536759 17 1 0 -0.915933 -0.332789 1.677226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211702 0.000000 3 C 2.384249 1.472598 0.000000 4 C 2.886570 2.497013 1.411585 0.000000 5 C 4.244292 3.722897 2.365596 1.367747 0.000000 6 C 5.025529 4.215056 2.742909 2.416926 1.394620 7 C 4.811794 3.772023 2.438907 2.855310 2.426742 8 C 3.601070 2.471871 1.394947 2.442642 2.743868 9 H 3.864617 2.658163 2.142165 3.415827 3.827664 10 H 5.754449 4.647350 3.427103 3.936803 3.410201 11 O 6.315665 5.562657 4.090699 3.554539 2.256948 12 C 6.470283 5.951642 4.547410 3.583934 2.241870 13 O 5.289253 4.955997 3.688623 2.467749 1.372106 14 H 7.015664 6.508160 5.138174 4.173187 2.910957 15 H 7.170732 6.706789 5.320231 4.325730 3.030322 16 H 2.621523 2.714499 2.169192 1.081704 2.156866 17 H 2.015664 1.109951 2.181209 3.452850 4.543671 6 7 8 9 10 6 C 0.000000 7 C 1.376864 0.000000 8 C 2.359176 1.398805 0.000000 9 H 3.347927 2.149060 1.084069 0.000000 10 H 2.149330 1.081590 2.176272 2.505738 0.000000 11 O 1.363361 2.462196 3.670092 4.587703 2.783517 12 C 2.240388 3.590345 4.541964 5.570342 4.129714 13 O 2.258359 3.567687 4.098211 5.181548 4.406518 14 H 2.906916 4.174189 5.128409 6.129504 4.643182 15 H 3.025732 4.327818 5.314831 6.328573 4.780903 16 H 3.411677 3.936875 3.420081 4.302671 5.018414 17 H 4.766588 4.019283 2.622088 2.336000 4.704272 11 12 13 14 15 11 O 0.000000 12 C 1.437986 0.000000 13 O 2.313410 1.430328 0.000000 14 H 2.072274 1.093906 2.072711 0.000000 15 H 2.070708 1.089992 2.068454 1.806800 0.000000 16 H 4.413328 4.149062 2.815817 4.672266 4.807478 17 H 6.128962 6.710283 5.851662 7.248807 7.489205 16 17 16 H 0.000000 17 H 3.800933 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8863840 0.7494069 0.5976805 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7165184966 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.55D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000419 -0.000791 -0.000256 Rot= 1.000000 0.000030 0.000045 -0.000103 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(RB3LYP) = -534.267682314 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000518239 -0.001920896 -0.000965003 2 6 -0.000907781 0.003632943 0.001700948 3 6 0.000680680 -0.003376191 -0.001325550 4 6 -0.000281383 0.001673364 0.000583780 5 6 0.000006466 -0.000006681 0.000020506 6 6 0.000023018 0.000006315 -0.000018389 7 6 -0.000029546 0.000000991 0.000000822 8 6 -0.000001392 -0.000002764 0.000008067 9 1 -0.000000950 0.000005504 -0.000001471 10 1 0.000006107 -0.000002141 -0.000000059 11 8 0.000000454 0.000005085 -0.000018257 12 6 -0.000031978 -0.000006799 0.000010462 13 8 0.000006765 0.000002242 0.000002128 14 1 0.000009329 -0.000002095 0.000002030 15 1 0.000008420 0.000000452 -0.000001702 16 1 -0.000003679 -0.000000120 0.000000796 17 1 -0.000002772 -0.000009209 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632943 RMS 0.000870527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384665 RMS 0.000341135 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 40 out of 41 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 1 2 3 4 DE= -1.23D-07 DEPred=-1.02D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.74D-03 DXMaxT set to 9.78D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00043 0.01323 0.01678 0.01898 0.02119 Eigenvalues --- 0.02146 0.02215 0.02453 0.02775 0.02995 Eigenvalues --- 0.04783 0.08280 0.09504 0.09685 0.11274 Eigenvalues --- 0.12307 0.13427 0.14678 0.15898 0.18232 Eigenvalues --- 0.19166 0.21010 0.21889 0.22518 0.22701 Eigenvalues --- 0.25619 0.29695 0.30548 0.31354 0.31430 Eigenvalues --- 0.33195 0.34610 0.35208 0.35543 0.35762 Eigenvalues --- 0.35837 0.39187 0.40815 0.42904 0.45663 Eigenvalues --- 0.47787 0.49523 0.51137 0.889191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.18865751D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16992 -0.20125 0.03134 Iteration 1 RMS(Cart)= 0.00015036 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28979 -0.00002 -0.00001 -0.00003 -0.00004 2.28975 R2 2.78281 0.00002 0.00004 0.00005 0.00009 2.78289 R3 2.09750 0.00001 0.00002 0.00001 0.00003 2.09753 R4 2.66751 -0.00001 -0.00002 -0.00002 -0.00003 2.66748 R5 2.63607 -0.00001 0.00001 -0.00000 0.00000 2.63607 R6 2.58467 0.00001 0.00002 0.00002 0.00004 2.58470 R7 2.04412 -0.00000 -0.00000 -0.00000 -0.00000 2.04412 R8 2.63545 -0.00001 -0.00001 -0.00003 -0.00005 2.63540 R9 2.59291 0.00000 0.00000 0.00001 0.00001 2.59292 R10 2.60190 0.00002 0.00002 0.00003 0.00005 2.60194 R11 2.57638 -0.00001 0.00000 -0.00001 -0.00000 2.57637 R12 2.64336 -0.00001 -0.00001 -0.00003 -0.00004 2.64332 R13 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R14 2.04859 -0.00000 -0.00000 -0.00001 -0.00001 2.04859 R15 2.71740 -0.00002 -0.00003 -0.00006 -0.00009 2.71731 R16 2.70293 -0.00000 0.00000 -0.00001 -0.00001 2.70292 R17 2.06718 0.00001 0.00001 0.00002 0.00003 2.06721 R18 2.05979 0.00000 -0.00000 0.00001 0.00001 2.05980 A1 2.18199 0.00002 0.00004 -0.00001 0.00003 2.18202 A2 2.10204 0.00001 -0.00002 0.00004 0.00002 2.10205 A3 1.99891 0.00001 -0.00002 -0.00003 -0.00005 1.99886 A4 2.09308 0.00000 0.00002 -0.00002 0.00000 2.09308 A5 2.07804 -0.00001 -0.00004 -0.00002 -0.00006 2.07797 A6 2.11177 0.00003 0.00002 0.00004 0.00006 2.11184 A7 2.03615 -0.00001 -0.00001 -0.00001 -0.00003 2.03612 A8 2.10039 0.00000 -0.00001 -0.00002 -0.00003 2.10036 A9 2.14662 0.00001 0.00002 0.00003 0.00005 2.14668 A10 2.13060 -0.00001 -0.00000 -0.00003 -0.00003 2.13058 A11 2.24269 0.00001 0.00000 0.00002 0.00003 2.24272 A12 1.90976 -0.00000 -0.00000 0.00000 -0.00000 1.90975 A13 2.13338 0.00001 0.00001 0.00003 0.00004 2.13341 A14 1.91692 -0.00000 -0.00000 -0.00001 -0.00001 1.91691 A15 2.23284 -0.00001 -0.00001 -0.00002 -0.00003 2.23281 A16 2.03174 -0.00000 -0.00001 -0.00000 -0.00001 2.03173 A17 2.11972 -0.00000 -0.00002 -0.00004 -0.00006 2.11966 A18 2.13172 0.00001 0.00003 0.00004 0.00007 2.13179 A19 2.12258 -0.00001 -0.00001 -0.00003 -0.00004 2.12255 A20 2.07751 0.00000 0.00000 -0.00001 -0.00001 2.07750 A21 2.08308 0.00001 0.00000 0.00004 0.00005 2.08313 A22 1.85324 0.00001 -0.00002 0.00001 -0.00000 1.85323 A23 1.87655 -0.00000 -0.00000 0.00000 0.00000 1.87655 A24 1.90430 0.00001 0.00001 0.00002 0.00003 1.90433 A25 1.90624 -0.00000 0.00002 0.00002 0.00005 1.90629 A26 1.91422 0.00001 -0.00000 0.00003 0.00003 1.91425 A27 1.91241 -0.00000 -0.00000 -0.00001 -0.00001 1.91240 A28 1.94867 -0.00001 -0.00002 -0.00007 -0.00009 1.94857 A29 1.85418 -0.00001 -0.00003 -0.00001 -0.00004 1.85414 D1 -0.15708 0.00238 -0.00000 0.00000 -0.00000 -0.15708 D2 3.01036 0.00176 0.00001 -0.00006 -0.00004 3.01031 D3 3.00889 0.00030 -0.00012 -0.00005 -0.00017 3.00872 D4 -0.10686 -0.00032 -0.00011 -0.00011 -0.00022 -0.10707 D5 -3.12685 -0.00034 0.00004 0.00004 0.00008 -3.12677 D6 0.02259 -0.00038 0.00004 -0.00001 0.00003 0.02263 D7 -0.01161 0.00030 0.00003 0.00010 0.00013 -0.01149 D8 3.13783 0.00025 0.00003 0.00005 0.00008 3.13791 D9 3.13590 0.00033 -0.00001 -0.00005 -0.00006 3.13583 D10 -0.00886 0.00037 -0.00003 -0.00007 -0.00010 -0.00896 D11 0.02044 -0.00030 -0.00000 -0.00011 -0.00011 0.02033 D12 -3.12432 -0.00026 -0.00002 -0.00013 -0.00014 -3.12446 D13 -0.00017 -0.00013 -0.00002 -0.00003 -0.00005 -0.00022 D14 -3.12222 -0.00009 0.00001 -0.00003 -0.00002 -3.12224 D15 3.13335 -0.00008 -0.00003 0.00002 -0.00000 3.13335 D16 0.01130 -0.00005 0.00001 0.00002 0.00002 0.01132 D17 0.00375 -0.00004 -0.00000 -0.00004 -0.00005 0.00370 D18 -3.12795 0.00001 0.00004 -0.00002 0.00002 -3.12793 D19 3.12912 -0.00007 -0.00003 -0.00004 -0.00007 3.12905 D20 -0.00257 -0.00002 0.00001 -0.00002 -0.00000 -0.00257 D21 -3.06095 -0.00001 0.00015 0.00001 0.00016 -3.06079 D22 0.09820 0.00002 0.00018 0.00001 0.00018 0.09839 D23 0.00435 0.00005 0.00003 0.00004 0.00007 0.00442 D24 3.14077 0.00009 -0.00001 -0.00001 -0.00002 3.14075 D25 3.13413 -0.00002 -0.00002 0.00001 -0.00001 3.13413 D26 -0.01264 0.00002 -0.00006 -0.00003 -0.00009 -0.01273 D27 -0.09368 0.00000 -0.00020 0.00002 -0.00018 -0.09386 D28 3.05853 0.00006 -0.00015 0.00004 -0.00011 3.05842 D29 -0.01620 0.00012 -0.00003 0.00003 0.00001 -0.01620 D30 3.12856 0.00008 -0.00001 0.00005 0.00004 3.12861 D31 3.13060 0.00008 0.00001 0.00008 0.00009 3.13070 D32 -0.00782 0.00004 0.00003 0.00010 0.00013 -0.00768 D33 0.15253 0.00001 0.00031 -0.00001 0.00029 0.15282 D34 -1.92238 -0.00000 0.00030 -0.00006 0.00024 -1.92214 D35 2.22635 0.00000 0.00031 -0.00000 0.00031 2.22665 D36 -0.15393 -0.00002 -0.00030 0.00000 -0.00029 -0.15423 D37 1.91460 -0.00000 -0.00029 0.00005 -0.00024 1.91436 D38 -2.22379 -0.00001 -0.00032 -0.00002 -0.00035 -2.22414 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-8.492002D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2117 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4726 -DE/DX = 0.0 ! ! R3 R(2,17) 1.11 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4116 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3949 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3677 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3946 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3721 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3769 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3634 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3988 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R15 R(11,12) 1.438 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4303 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0939 -DE/DX = 0.0 ! ! R18 R(12,15) 1.09 -DE/DX = 0.0 ! ! A1 A(1,2,3) 125.0187 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.4378 -DE/DX = 0.0 ! ! A3 A(3,2,17) 114.5288 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.9246 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.0628 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.9957 -DE/DX = 0.0 ! ! A7 A(3,4,5) 116.6626 -DE/DX = 0.0 ! ! A8 A(3,4,16) 120.3433 -DE/DX = 0.0 ! ! A9 A(5,4,16) 122.9924 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.0745 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.4968 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.421 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.2334 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8314 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9323 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.4099 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4508 -DE/DX = 0.0 ! ! A18 A(8,7,10) 122.1386 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.615 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.0328 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3519 -DE/DX = 0.0 ! ! A22 A(6,11,12) 106.1826 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5182 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1086 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2197 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.6766 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5729 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6504 -DE/DX = 0.0 ! ! A29 A(5,13,12) 106.2364 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -8.9999 -DE/DX = 0.0024 ! ! D2 D(1,2,3,8) 172.4808 -DE/DX = 0.0018 ! ! D3 D(17,2,3,4) 172.3969 -DE/DX = 0.0003 ! ! D4 D(17,2,3,8) -6.1223 -DE/DX = -0.0003 ! ! D5 D(2,3,4,5) -179.1553 -DE/DX = -0.0003 ! ! D6 D(2,3,4,16) 1.2945 -DE/DX = -0.0004 ! ! D7 D(8,3,4,5) -0.6653 -DE/DX = 0.0003 ! ! D8 D(8,3,4,16) 179.7845 -DE/DX = 0.0003 ! ! D9 D(2,3,8,7) 179.6737 -DE/DX = 0.0003 ! ! D10 D(2,3,8,9) -0.5076 -DE/DX = 0.0004 ! ! D11 D(4,3,8,7) 1.1709 -DE/DX = -0.0003 ! ! D12 D(4,3,8,9) -179.0104 -DE/DX = -0.0003 ! ! D13 D(3,4,5,6) -0.0095 -DE/DX = -0.0001 ! ! D14 D(3,4,5,13) -178.8898 -DE/DX = -0.0001 ! ! D15 D(16,4,5,6) 179.5277 -DE/DX = -0.0001 ! ! D16 D(16,4,5,13) 0.6474 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 0.2147 -DE/DX = 0.0 ! ! D18 D(4,5,6,11) -179.2181 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 179.2855 -DE/DX = -0.0001 ! ! D20 D(13,5,6,11) -0.1472 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -175.3794 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 5.6266 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.2492 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) 179.9526 -DE/DX = 0.0001 ! ! D25 D(11,6,7,8) 179.5726 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -0.7239 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -5.3673 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 175.241 -DE/DX = 0.0001 ! ! D29 D(6,7,8,3) -0.9284 -DE/DX = 0.0001 ! ! D30 D(6,7,8,9) 179.2534 -DE/DX = 0.0001 ! ! D31 D(10,7,8,3) 179.3703 -DE/DX = 0.0001 ! ! D32 D(10,7,8,9) -0.4478 -DE/DX = 0.0 ! ! D33 D(6,11,12,13) 8.7391 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -110.1445 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 127.5602 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -8.8197 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 109.6987 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -127.4137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01207671 RMS(Int)= 0.01111353 Iteration 2 RMS(Cart)= 0.00044434 RMS(Int)= 0.01110614 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.01110614 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01110614 Iteration 1 RMS(Cart)= 0.00511983 RMS(Int)= 0.00472189 Iteration 2 RMS(Cart)= 0.00217886 RMS(Int)= 0.00526700 Iteration 3 RMS(Cart)= 0.00092735 RMS(Int)= 0.00577632 Iteration 4 RMS(Cart)= 0.00039473 RMS(Int)= 0.00602984 Iteration 5 RMS(Cart)= 0.00016803 RMS(Int)= 0.00614342 Iteration 6 RMS(Cart)= 0.00007153 RMS(Int)= 0.00619272 Iteration 7 RMS(Cart)= 0.00003045 RMS(Int)= 0.00621388 Iteration 8 RMS(Cart)= 0.00001296 RMS(Int)= 0.00622292 Iteration 9 RMS(Cart)= 0.00000552 RMS(Int)= 0.00622677 Iteration 10 RMS(Cart)= 0.00000235 RMS(Int)= 0.00622841 Iteration 11 RMS(Cart)= 0.00000100 RMS(Int)= 0.00622911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.039010 0.586594 0.112123 2 6 0 -0.011645 0.145461 1.240739 3 6 0 1.201880 0.012555 2.064425 4 6 0 2.451965 0.414869 1.546752 5 6 0 3.533172 0.270604 2.371986 6 6 0 3.414966 -0.237530 3.665322 7 6 0 2.204611 -0.627100 4.193608 8 6 0 1.090108 -0.495773 3.358629 9 1 0 0.114306 -0.795240 3.723776 10 1 0 2.126941 -1.015202 5.200177 11 8 0 4.637394 -0.255497 4.268673 12 6 0 5.585682 0.145964 3.265111 13 8 0 4.844110 0.593008 2.126583 14 1 0 6.201758 -0.714783 2.989001 15 1 0 6.190808 0.966104 3.651496 16 1 0 2.524604 0.818656 0.545867 17 1 0 -0.923293 -0.299711 1.691015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212074 0.000000 3 C 2.383446 1.472673 0.000000 4 C 2.879689 2.497119 1.411579 0.000000 5 C 4.238787 3.723051 2.365609 1.367783 0.000000 6 C 5.023381 4.215086 2.742839 2.416885 1.394593 7 C 4.813046 3.772012 2.438862 2.855298 2.426778 8 C 3.603641 2.471942 1.394939 2.442708 2.743968 9 H 3.870015 2.658243 2.142148 3.415911 3.827793 10 H 5.757204 4.647348 3.427093 3.936783 3.410197 11 O 6.313064 5.562617 4.090638 3.554481 2.256880 12 C 6.463176 5.952155 4.547215 3.584026 2.241875 13 O 5.282325 4.956146 3.688717 2.467852 1.372125 14 H 6.994083 6.511745 5.136404 4.173384 2.910850 15 H 7.175084 6.704896 5.321415 4.325824 3.030495 16 H 2.610384 2.714517 2.169198 1.081708 2.156915 17 H 2.015043 1.109968 2.180208 3.453087 4.544124 6 7 8 9 10 6 C 0.000000 7 C 1.376884 0.000000 8 C 2.359177 1.398769 0.000000 9 H 3.347957 2.149043 1.084067 0.000000 10 H 2.149317 1.081591 2.176265 2.505762 0.000000 11 O 1.363336 2.462144 3.670034 4.587652 2.783383 12 C 2.240366 3.590456 4.542109 5.570654 4.129851 13 O 2.258310 3.567662 4.098282 5.181632 4.406396 14 H 2.907127 4.175638 5.129674 6.132164 4.645824 15 H 3.025595 4.326887 5.314132 6.327040 4.779017 16 H 3.411638 3.936829 3.420108 4.302709 5.018344 17 H 4.766786 4.019196 2.621671 2.335440 4.704262 11 12 13 14 15 11 O 0.000000 12 C 1.437900 0.000000 13 O 2.313275 1.430392 0.000000 14 H 2.072617 1.093925 2.072990 0.000000 15 H 2.070341 1.090001 2.068370 1.806765 0.000000 16 H 4.413272 4.149337 2.815971 4.673521 4.807050 17 H 6.129234 6.711420 5.852317 7.254199 7.487070 16 17 16 H 0.000000 17 H 3.801330 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8826521 0.7502658 0.5978762 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7596801644 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.97D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.47D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.011492 -0.041188 -0.012699 Rot= 0.999996 0.002366 0.000923 -0.000863 Ang= 0.31 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(RB3LYP) = -534.267468237 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000917783 0.003614035 0.001645862 2 6 0.002813940 -0.011481868 -0.005247074 3 6 -0.000809407 0.003855027 0.001631659 4 6 0.000089928 0.000455286 0.000201876 5 6 -0.000059513 -0.000177186 -0.000213660 6 6 0.000038069 -0.000028078 0.000104345 7 6 0.000053578 -0.000438665 -0.000115624 8 6 0.000071970 -0.000165858 0.000001426 9 1 -0.000029790 0.000149519 0.000043449 10 1 0.000020984 -0.000072736 -0.000025699 11 8 -0.000056750 -0.000035612 0.000006922 12 6 -0.000035243 0.000179524 0.000009430 13 8 0.000007043 0.000041739 0.000050266 14 1 -0.000049922 -0.000022284 0.000003178 15 1 0.000034029 -0.000015500 -0.000023020 16 1 -0.000030939 -0.000152121 -0.000049542 17 1 -0.001140197 0.004294778 0.001976203 ------------------------------------------------------------------- Cartesian Forces: Max 0.011481868 RMS 0.002107045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004776587 RMS 0.000929859 Search for a local minimum. Step number 1 out of a maximum of 95 on scan point 41 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00043 0.01326 0.01677 0.01898 0.02119 Eigenvalues --- 0.02147 0.02215 0.02453 0.02779 0.02994 Eigenvalues --- 0.04795 0.08280 0.09504 0.09685 0.11276 Eigenvalues --- 0.12306 0.13421 0.14677 0.15897 0.18228 Eigenvalues --- 0.19146 0.20997 0.21885 0.22518 0.22702 Eigenvalues --- 0.25618 0.29695 0.30550 0.31355 0.31429 Eigenvalues --- 0.33196 0.34610 0.35208 0.35543 0.35762 Eigenvalues --- 0.35837 0.39186 0.40814 0.42904 0.45662 Eigenvalues --- 0.47787 0.49523 0.51137 0.889191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02872439D-03 EMin= 4.30723372D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02091059 RMS(Int)= 0.00115657 Iteration 2 RMS(Cart)= 0.00108394 RMS(Int)= 0.00031130 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00031130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031130 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29049 -0.00020 0.00000 -0.00017 -0.00017 2.29032 R2 2.78295 -0.00004 0.00000 -0.00032 -0.00032 2.78263 R3 2.09754 0.00002 0.00000 0.00039 0.00039 2.09793 R4 2.66750 -0.00001 0.00000 0.00026 0.00026 2.66776 R5 2.63605 0.00008 0.00000 0.00022 0.00022 2.63628 R6 2.58474 -0.00010 0.00000 -0.00040 -0.00041 2.58433 R7 2.04413 -0.00001 0.00000 -0.00001 -0.00001 2.04413 R8 2.63540 0.00011 0.00000 0.00059 0.00058 2.63598 R9 2.59294 -0.00002 0.00000 -0.00006 -0.00006 2.59288 R10 2.60193 -0.00001 0.00000 0.00022 0.00021 2.60215 R11 2.57633 -0.00006 0.00000 -0.00114 -0.00114 2.57519 R12 2.64329 -0.00001 0.00000 -0.00034 -0.00034 2.64295 R13 2.04391 0.00000 0.00000 0.00005 0.00005 2.04396 R14 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R15 2.71724 0.00002 0.00000 0.00012 0.00012 2.71736 R16 2.70305 -0.00005 0.00000 -0.00011 -0.00011 2.70294 R17 2.06722 -0.00001 0.00000 0.00007 0.00007 2.06729 R18 2.05980 -0.00000 0.00000 -0.00000 -0.00000 2.05980 A1 2.18005 0.00062 0.00000 0.00621 0.00455 2.18460 A2 2.10036 -0.00015 0.00000 0.00186 0.00020 2.10056 A3 1.99732 0.00035 0.00000 0.00235 0.00069 1.99801 A4 2.09314 -0.00000 0.00000 0.00226 0.00224 2.09538 A5 2.07806 0.00001 0.00000 -0.00225 -0.00227 2.07578 A6 2.11188 -0.00000 0.00000 0.00014 0.00013 2.11201 A7 2.03613 -0.00002 0.00000 -0.00005 -0.00005 2.03608 A8 2.10040 -0.00005 0.00000 -0.00071 -0.00071 2.09969 A9 2.14664 0.00006 0.00000 0.00077 0.00077 2.14741 A10 2.13053 0.00003 0.00000 -0.00020 -0.00020 2.13033 A11 2.24278 -0.00002 0.00000 0.00057 0.00058 2.24336 A12 1.90970 -0.00002 0.00000 -0.00037 -0.00036 1.90934 A13 2.13344 0.00001 0.00000 0.00038 0.00038 2.13382 A14 1.91689 0.00000 0.00000 0.00019 0.00019 1.91708 A15 2.23276 -0.00001 0.00000 -0.00060 -0.00059 2.23217 A16 2.03176 -0.00005 0.00000 -0.00037 -0.00037 2.03139 A17 2.11966 0.00001 0.00000 -0.00063 -0.00063 2.11903 A18 2.13176 0.00003 0.00000 0.00100 0.00100 2.13277 A19 2.12257 0.00003 0.00000 0.00017 0.00018 2.12275 A20 2.07750 -0.00003 0.00000 -0.00056 -0.00056 2.07694 A21 2.08311 -0.00000 0.00000 0.00038 0.00038 2.08350 A22 1.85332 -0.00002 0.00000 0.00007 0.00007 1.85339 A23 1.87641 0.00004 0.00000 -0.00016 -0.00016 1.87625 A24 1.90487 -0.00006 0.00000 -0.00029 -0.00029 1.90458 A25 1.90583 0.00004 0.00000 0.00081 0.00081 1.90664 A26 1.91451 -0.00004 0.00000 0.00005 0.00005 1.91456 A27 1.91220 0.00001 0.00000 -0.00017 -0.00017 1.91203 A28 1.94857 0.00001 0.00000 -0.00024 -0.00024 1.94834 A29 1.85410 -0.00000 0.00000 -0.00003 -0.00003 1.85407 D1 -0.00001 -0.00395 0.00000 0.00000 0.00000 -0.00000 D2 3.12635 -0.00369 0.00000 0.01154 0.01154 3.13789 D3 3.02929 0.00451 0.00000 0.10685 0.10686 3.13615 D4 -0.12754 0.00478 0.00000 0.11839 0.11840 -0.00915 D5 3.13391 0.00027 0.00000 0.00690 0.00691 3.14082 D6 -0.00272 0.00017 0.00000 0.00481 0.00482 0.00209 D7 0.00786 -0.00000 0.00000 -0.00485 -0.00485 0.00300 D8 -3.12877 -0.00010 0.00000 -0.00694 -0.00695 -3.13572 D9 -3.12561 -0.00040 0.00000 -0.01326 -0.01325 -3.13886 D10 0.01557 -0.00026 0.00000 -0.01157 -0.01156 0.00401 D11 0.00058 -0.00013 0.00000 -0.00157 -0.00157 -0.00100 D12 -3.14143 0.00000 0.00000 0.00012 0.00011 -3.14132 D13 -0.00865 0.00008 0.00000 0.00700 0.00700 -0.00165 D14 -3.12825 0.00006 0.00000 0.00641 0.00641 -3.12184 D15 3.12784 0.00017 0.00000 0.00915 0.00915 3.13699 D16 0.00823 0.00015 0.00000 0.00856 0.00856 0.01680 D17 0.00096 -0.00001 0.00000 -0.00279 -0.00279 -0.00183 D18 -3.12694 -0.00002 0.00000 -0.00095 -0.00095 -3.12789 D19 3.12431 0.00000 0.00000 -0.00229 -0.00229 3.12202 D20 -0.00359 -0.00000 0.00000 -0.00045 -0.00045 -0.00404 D21 -3.06164 -0.00001 0.00000 0.00185 0.00185 -3.05979 D22 0.09971 -0.00003 0.00000 0.00132 0.00132 0.10103 D23 0.00754 -0.00012 0.00000 -0.00374 -0.00375 0.00379 D24 -3.13646 -0.00004 0.00000 -0.00193 -0.00193 -3.13838 D25 3.13280 -0.00011 0.00000 -0.00593 -0.00593 3.12687 D26 -0.01119 -0.00003 0.00000 -0.00411 -0.00411 -0.01530 D27 -0.09360 0.00003 0.00000 -0.00061 -0.00061 -0.09421 D28 3.06267 0.00003 0.00000 0.00135 0.00135 3.06402 D29 -0.00819 0.00019 0.00000 0.00580 0.00581 -0.00238 D30 3.13382 0.00005 0.00000 0.00411 0.00412 3.13793 D31 3.13582 0.00010 0.00000 0.00397 0.00397 3.13980 D32 -0.00535 -0.00003 0.00000 0.00228 0.00228 -0.00307 D33 0.15337 -0.00004 0.00000 0.00141 0.00141 0.15478 D34 -1.92212 0.00002 0.00000 0.00160 0.00160 -1.92052 D35 2.22663 0.00002 0.00000 0.00156 0.00156 2.22819 D36 -0.15537 0.00004 0.00000 -0.00167 -0.00167 -0.15703 D37 1.91392 -0.00003 0.00000 -0.00208 -0.00208 1.91185 D38 -2.22453 -0.00004 0.00000 -0.00245 -0.00245 -2.22698 Item Value Threshold Converged? Maximum Force 0.005034 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.147259 0.001800 NO RMS Displacement 0.020868 0.001200 NO Predicted change in Energy=-5.287960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.041322 0.555992 0.100527 2 6 0 -0.008269 0.126556 1.233398 3 6 0 1.204322 0.007594 2.060281 4 6 0 2.454785 0.410529 1.543631 5 6 0 3.534511 0.270589 2.371189 6 6 0 3.415654 -0.241659 3.663174 7 6 0 2.205782 -0.636813 4.188706 8 6 0 1.091760 -0.502460 3.353865 9 1 0 0.115490 -0.802232 3.717508 10 1 0 2.128941 -1.029511 5.193581 11 8 0 4.636035 -0.255252 4.269415 12 6 0 5.585182 0.152739 3.269212 13 8 0 4.844422 0.600523 2.130519 14 1 0 6.204739 -0.705176 2.991931 15 1 0 6.186998 0.973807 3.658779 16 1 0 2.528102 0.809538 0.540883 17 1 0 -0.938774 -0.221785 1.728686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211983 0.000000 3 C 2.386002 1.472503 0.000000 4 C 2.886912 2.498704 1.411716 0.000000 5 C 4.245462 3.723789 2.365504 1.367568 0.000000 6 C 5.027861 4.214576 2.742514 2.416833 1.394902 7 C 4.815129 3.770756 2.438929 2.855756 2.427399 8 C 3.603943 2.470245 1.395057 2.443017 2.744137 9 H 3.866771 2.654952 2.141909 3.415967 3.827953 10 H 5.758738 4.646204 3.427547 3.937261 3.410541 11 O 6.317865 5.561721 4.089745 3.554013 2.256796 12 C 6.469987 5.952472 4.546924 3.583779 2.241782 13 O 5.290874 4.957629 3.688744 2.467975 1.372095 14 H 6.997431 6.510429 5.136164 4.171873 2.909906 15 H 7.185242 6.706836 5.321262 4.326725 3.031186 16 H 2.619187 2.716472 2.168888 1.081706 2.157161 17 H 2.015257 1.110177 2.180695 3.456922 4.545935 6 7 8 9 10 6 C 0.000000 7 C 1.376997 0.000000 8 C 2.358850 1.398590 0.000000 9 H 3.347877 2.149119 1.084068 0.000000 10 H 2.149067 1.081615 2.176714 2.506877 0.000000 11 O 1.362733 2.461347 3.668954 4.586841 2.781920 12 C 2.240002 3.590154 4.541728 5.570500 4.128743 13 O 2.258247 3.567850 4.098246 5.181608 4.406041 14 H 2.905926 4.174757 5.129780 6.133093 4.643769 15 H 3.026173 4.327239 5.313547 6.326213 4.778779 16 H 3.411959 3.937312 3.420129 4.302260 5.018867 17 H 4.764838 4.013997 2.615923 2.324608 4.697743 11 12 13 14 15 11 O 0.000000 12 C 1.437965 0.000000 13 O 2.313148 1.430335 0.000000 14 H 2.072494 1.093962 2.073003 0.000000 15 H 2.070978 1.089999 2.068195 1.806650 0.000000 16 H 4.413514 4.149808 2.817085 4.671151 4.809967 17 H 6.126574 6.713829 5.855170 7.270435 7.478725 16 17 16 H 0.000000 17 H 3.807064 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8859586 0.7494149 0.5974514 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7070647088 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.47D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.008498 -0.032530 -0.011231 Rot= 0.999998 0.000703 0.000734 -0.001659 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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. SCF Done: E(RB3LYP) = -534.268008930 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000342194 0.000104045 0.000408484 2 6 -0.000163565 -0.000605813 -0.000560531 3 6 -0.000281389 0.000277041 0.000127010 4 6 -0.000193694 0.000100628 -0.000122530 5 6 -0.000022440 -0.000238009 0.000099044 6 6 -0.000305998 0.000039112 -0.000061253 7 6 0.000222136 -0.000055177 -0.000066230 8 6 -0.000006177 0.000003514 -0.000038557 9 1 0.000014190 0.000005649 0.000017378 10 1 -0.000065279 0.000011628 -0.000020888 11 8 0.000344757 0.000018617 0.000118956 12 6 0.000020868 0.000093363 -0.000060002 13 8 0.000017171 0.000022772 -0.000019586 14 1 -0.000057102 -0.000010621 -0.000009597 15 1 -0.000021638 -0.000029788 0.000053095 16 1 0.000029680 -0.000000657 -0.000014385 17 1 0.000126284 0.000263696 0.000149591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605813 RMS 0.000184227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467725 RMS 0.000123713 Search for a local minimum. Step number 2 out of a maximum of 95 on scan point 41 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.41D-04 DEPred=-5.29D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.6449D+00 4.8829D-01 Trust test= 1.02D+00 RLast= 1.63D-01 DXMaxT set to 9.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.01317 0.01678 0.01899 0.02115 Eigenvalues --- 0.02146 0.02216 0.02455 0.02779 0.02990 Eigenvalues --- 0.04657 0.08280 0.09503 0.09686 0.11277 Eigenvalues --- 0.12305 0.13418 0.14674 0.15895 0.18266 Eigenvalues --- 0.19159 0.21003 0.21896 0.22566 0.22710 Eigenvalues --- 0.25618 0.29696 0.30550 0.31369 0.31438 Eigenvalues --- 0.33205 0.34610 0.35209 0.35543 0.35762 Eigenvalues --- 0.35837 0.39186 0.40816 0.42907 0.45662 Eigenvalues --- 0.47789 0.49523 0.51147 0.889221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.12300354D-06 EMin= 4.30792557D-04 Quartic linear search produced a step of 0.05766. Iteration 1 RMS(Cart)= 0.00503547 RMS(Int)= 0.00002937 Iteration 2 RMS(Cart)= 0.00002806 RMS(Int)= 0.00001997 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001997 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29032 -0.00035 -0.00001 -0.00031 -0.00032 2.29000 R2 2.78263 -0.00027 -0.00002 -0.00034 -0.00036 2.78227 R3 2.09793 -0.00012 0.00002 -0.00050 -0.00048 2.09745 R4 2.66776 -0.00010 0.00001 -0.00009 -0.00008 2.66768 R5 2.63628 -0.00001 0.00001 -0.00011 -0.00010 2.63618 R6 2.58433 0.00003 -0.00002 0.00006 0.00004 2.58437 R7 2.04413 0.00002 -0.00000 -0.00000 -0.00000 2.04413 R8 2.63598 -0.00007 0.00003 -0.00011 -0.00007 2.63591 R9 2.59288 0.00003 -0.00000 0.00033 0.00033 2.59321 R10 2.60215 -0.00006 0.00001 -0.00022 -0.00021 2.60193 R11 2.57519 0.00031 -0.00007 0.00091 0.00085 2.57604 R12 2.64295 0.00011 -0.00002 0.00029 0.00027 2.64322 R13 2.04396 -0.00002 0.00000 -0.00004 -0.00004 2.04392 R14 2.04859 -0.00001 0.00000 -0.00000 -0.00000 2.04859 R15 2.71736 -0.00002 0.00001 -0.00006 -0.00005 2.71731 R16 2.70294 -0.00002 -0.00001 -0.00028 -0.00029 2.70265 R17 2.06729 -0.00002 0.00000 0.00024 0.00024 2.06753 R18 2.05980 -0.00002 -0.00000 -0.00038 -0.00038 2.05942 A1 2.18460 -0.00047 0.00026 -0.00221 -0.00205 2.18255 A2 2.10056 0.00037 0.00001 0.00162 0.00153 2.10210 A3 1.99801 0.00010 0.00004 0.00059 0.00053 1.99854 A4 2.09538 -0.00039 0.00013 -0.00221 -0.00208 2.09330 A5 2.07578 0.00039 -0.00013 0.00231 0.00217 2.07796 A6 2.11201 -0.00000 0.00001 -0.00009 -0.00008 2.11193 A7 2.03608 -0.00001 -0.00000 -0.00006 -0.00006 2.03601 A8 2.09969 0.00003 -0.00004 0.00021 0.00017 2.09986 A9 2.14741 -0.00003 0.00004 -0.00015 -0.00011 2.14731 A10 2.13033 0.00007 -0.00001 0.00033 0.00032 2.13064 A11 2.24336 -0.00010 0.00003 -0.00031 -0.00027 2.24309 A12 1.90934 0.00003 -0.00002 -0.00008 -0.00011 1.90923 A13 2.13382 -0.00007 0.00002 -0.00038 -0.00035 2.13346 A14 1.91708 -0.00004 0.00001 -0.00032 -0.00032 1.91676 A15 2.23217 0.00011 -0.00003 0.00068 0.00065 2.23282 A16 2.03139 0.00004 -0.00002 0.00023 0.00021 2.03160 A17 2.11903 0.00005 -0.00004 0.00063 0.00059 2.11962 A18 2.13277 -0.00009 0.00006 -0.00086 -0.00080 2.13197 A19 2.12275 -0.00003 0.00001 -0.00004 -0.00002 2.12272 A20 2.07694 0.00003 -0.00003 0.00019 0.00016 2.07710 A21 2.08350 -0.00001 0.00002 -0.00016 -0.00014 2.08336 A22 1.85339 -0.00005 0.00000 -0.00099 -0.00102 1.85237 A23 1.87625 0.00003 -0.00001 -0.00024 -0.00027 1.87598 A24 1.90458 -0.00003 -0.00002 -0.00030 -0.00031 1.90426 A25 1.90664 -0.00006 0.00005 -0.00025 -0.00019 1.90645 A26 1.91456 -0.00004 0.00000 -0.00021 -0.00020 1.91435 A27 1.91203 0.00006 -0.00001 0.00040 0.00040 1.91242 A28 1.94834 0.00003 -0.00001 0.00057 0.00056 1.94889 A29 1.85407 0.00003 -0.00000 -0.00090 -0.00094 1.85314 D1 -0.00000 -0.00020 0.00000 0.00000 0.00000 -0.00000 D2 3.13789 -0.00015 0.00067 0.00263 0.00330 3.14118 D3 3.13615 0.00024 0.00616 0.00017 0.00633 -3.14071 D4 -0.00915 0.00029 0.00683 0.00279 0.00962 0.00047 D5 3.14082 0.00005 0.00040 0.00275 0.00315 -3.13922 D6 0.00209 0.00004 0.00028 0.00256 0.00284 0.00493 D7 0.00300 0.00000 -0.00028 0.00006 -0.00022 0.00279 D8 -3.13572 -0.00001 -0.00040 -0.00013 -0.00053 -3.13625 D9 -3.13886 -0.00005 -0.00076 -0.00245 -0.00322 3.14111 D10 0.00401 -0.00004 -0.00067 -0.00211 -0.00278 0.00123 D11 -0.00100 -0.00001 -0.00009 0.00020 0.00011 -0.00089 D12 -3.14132 0.00001 0.00001 0.00054 0.00054 -3.14078 D13 -0.00165 -0.00001 0.00040 -0.00059 -0.00019 -0.00184 D14 -3.12184 0.00003 0.00037 0.00295 0.00332 -3.11853 D15 3.13699 0.00000 0.00053 -0.00040 0.00013 3.13712 D16 0.01680 0.00004 0.00049 0.00314 0.00364 0.02043 D17 -0.00183 0.00002 -0.00016 0.00090 0.00074 -0.00109 D18 -3.12789 0.00001 -0.00005 0.00207 0.00202 -3.12588 D19 3.12202 -0.00001 -0.00013 -0.00204 -0.00217 3.11984 D20 -0.00404 -0.00002 -0.00003 -0.00087 -0.00090 -0.00494 D21 -3.05979 -0.00002 0.00011 0.00590 0.00600 -3.05379 D22 0.10103 0.00001 0.00008 0.00907 0.00915 0.11017 D23 0.00379 -0.00003 -0.00022 -0.00060 -0.00081 0.00298 D24 -3.13838 -0.00001 -0.00011 0.00038 0.00027 -3.13811 D25 3.12687 -0.00002 -0.00034 -0.00201 -0.00235 3.12452 D26 -0.01530 0.00001 -0.00024 -0.00103 -0.00127 -0.01657 D27 -0.09421 0.00002 -0.00004 -0.00767 -0.00770 -0.10191 D28 3.06402 0.00001 0.00008 -0.00640 -0.00632 3.05771 D29 -0.00238 0.00002 0.00033 0.00006 0.00040 -0.00198 D30 3.13793 0.00001 0.00024 -0.00027 -0.00004 3.13789 D31 3.13980 -0.00000 0.00023 -0.00092 -0.00069 3.13911 D32 -0.00307 -0.00002 0.00013 -0.00126 -0.00113 -0.00420 D33 0.15478 -0.00002 0.00008 0.01317 0.01325 0.16802 D34 -1.92052 0.00002 0.00009 0.01373 0.01382 -1.90670 D35 2.22819 0.00004 0.00009 0.01337 0.01346 2.24165 D36 -0.15703 -0.00000 -0.00010 -0.01368 -0.01378 -0.17081 D37 1.91185 -0.00003 -0.00012 -0.01430 -0.01442 1.89742 D38 -2.22698 0.00002 -0.00014 -0.01347 -0.01360 -2.24059 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.019510 0.001800 NO RMS Displacement 0.005040 0.001200 NO Predicted change in Energy=-4.651489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034736 0.550606 0.097765 2 6 0 -0.006631 0.123010 1.231286 3 6 0 1.203634 0.007743 2.061750 4 6 0 2.453537 0.412678 1.545419 5 6 0 3.533381 0.273660 2.373009 6 6 0 3.415485 -0.239285 3.664765 7 6 0 2.206259 -0.636911 4.189622 8 6 0 1.091869 -0.503466 3.354890 9 1 0 0.116178 -0.805323 3.718361 10 1 0 2.129108 -1.030013 5.194294 11 8 0 4.636166 -0.248965 4.271485 12 6 0 5.584425 0.152337 3.267779 13 8 0 4.842361 0.608909 2.133628 14 1 0 6.194415 -0.711057 2.985820 15 1 0 6.195348 0.966853 3.656357 16 1 0 2.526580 0.812160 0.542840 17 1 0 -0.939020 -0.219956 1.726216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211816 0.000000 3 C 2.384429 1.472311 0.000000 4 C 2.882052 2.497001 1.411675 0.000000 5 C 4.240860 3.722622 2.365441 1.367588 0.000000 6 C 5.025081 4.214731 2.742802 2.417029 1.394864 7 C 4.814099 3.771752 2.438990 2.855625 2.427030 8 C 3.604050 2.471613 1.395004 2.442877 2.743902 9 H 3.869113 2.657523 2.141961 3.415911 3.827721 10 H 5.758054 4.647180 3.427283 3.937119 3.410454 11 O 6.314790 5.562081 4.090367 3.554304 2.256874 12 C 6.463944 5.950469 4.546069 3.582843 2.241007 13 O 5.285282 4.956112 3.688753 2.467991 1.372270 14 H 6.981044 6.498233 5.126253 4.163136 2.902810 15 H 7.186848 6.712495 5.327276 4.331781 3.035386 16 H 2.612822 2.714046 2.168954 1.081705 2.157116 17 H 2.015775 1.109923 2.180687 3.455771 4.545808 6 7 8 9 10 6 C 0.000000 7 C 1.376884 0.000000 8 C 2.359027 1.398731 0.000000 9 H 3.347939 2.149159 1.084067 0.000000 10 H 2.149297 1.081595 2.176355 2.506142 0.000000 11 O 1.363181 2.462042 3.669735 4.587567 2.783335 12 C 2.239479 3.589528 4.541005 5.569727 4.128999 13 O 2.258270 3.567662 4.098176 5.181528 4.406300 14 H 2.899307 4.166536 5.120086 6.122945 4.637436 15 H 3.030260 4.332351 5.319607 6.332516 4.784039 16 H 3.412053 3.937186 3.420072 4.302351 5.018726 17 H 4.766556 4.016839 2.618677 2.329107 4.700763 11 12 13 14 15 11 O 0.000000 12 C 1.437938 0.000000 13 O 2.312768 1.430180 0.000000 14 H 2.072342 1.094091 2.072821 0.000000 15 H 2.070663 1.089797 2.068188 1.806932 0.000000 16 H 4.413517 4.148623 2.816871 4.662762 4.814331 17 H 6.128779 6.713446 5.854687 7.260418 7.485531 16 17 16 H 0.000000 17 H 3.804737 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8833000 0.7501219 0.5978258 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7685568686 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.44D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.003699 -0.005315 -0.002094 Rot= 1.000000 0.000152 0.000311 -0.000569 Ang= 0.08 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(RB3LYP) = -534.268013569 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000031965 -0.000057572 0.000044678 2 6 -0.000015881 0.000094282 -0.000029768 3 6 0.000010034 -0.000059921 -0.000023052 4 6 -0.000025477 0.000037238 0.000002941 5 6 0.000026049 -0.000017497 0.000018892 6 6 -0.000073928 0.000008784 -0.000026183 7 6 0.000016939 -0.000006031 0.000007829 8 6 -0.000022747 0.000022854 -0.000036969 9 1 0.000005075 -0.000007109 0.000013274 10 1 -0.000005400 -0.000000511 -0.000004980 11 8 0.000079513 -0.000005937 0.000032093 12 6 -0.000008587 0.000022192 -0.000028727 13 8 -0.000005335 -0.000016960 -0.000002566 14 1 -0.000007400 -0.000001479 0.000003579 15 1 -0.000004740 -0.000003067 0.000013423 16 1 0.000003268 0.000001286 0.000002067 17 1 -0.000003349 -0.000010551 0.000013469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094282 RMS 0.000029036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069936 RMS 0.000014785 Search for a local minimum. Step number 3 out of a maximum of 95 on scan point 41 out of 41 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 1 2 3 DE= -4.64D-06 DEPred=-4.65D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-02 DXNew= 1.6449D+00 1.1985D-01 Trust test= 9.97D-01 RLast= 3.99D-02 DXMaxT set to 9.78D-01 ITU= 1 1 0 Eigenvalues --- 0.00046 0.01305 0.01679 0.01899 0.02109 Eigenvalues --- 0.02146 0.02217 0.02453 0.02783 0.02991 Eigenvalues --- 0.04692 0.08280 0.09496 0.09685 0.11254 Eigenvalues --- 0.12293 0.13378 0.14705 0.15884 0.18068 Eigenvalues --- 0.19174 0.20995 0.21787 0.22387 0.22686 Eigenvalues --- 0.25609 0.29703 0.30565 0.31292 0.31424 Eigenvalues --- 0.33044 0.34603 0.35179 0.35542 0.35763 Eigenvalues --- 0.35837 0.39158 0.40785 0.42809 0.45658 Eigenvalues --- 0.47708 0.49526 0.50969 0.884831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.64208788D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63339 0.36661 Iteration 1 RMS(Cart)= 0.00200827 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29000 -0.00006 0.00012 -0.00019 -0.00007 2.28993 R2 2.78227 -0.00002 0.00013 -0.00015 -0.00002 2.78224 R3 2.09745 0.00001 0.00018 -0.00015 0.00003 2.09748 R4 2.66768 -0.00001 0.00003 -0.00006 -0.00003 2.66765 R5 2.63618 -0.00002 0.00004 -0.00009 -0.00005 2.63612 R6 2.58437 0.00001 -0.00001 0.00004 0.00003 2.58440 R7 2.04413 -0.00000 0.00000 -0.00001 -0.00001 2.04412 R8 2.63591 -0.00001 0.00003 -0.00011 -0.00008 2.63583 R9 2.59321 -0.00001 -0.00012 0.00003 -0.00009 2.59313 R10 2.60193 -0.00000 0.00008 -0.00008 0.00000 2.60194 R11 2.57604 0.00007 -0.00031 0.00041 0.00010 2.57614 R12 2.64322 0.00002 -0.00010 0.00014 0.00004 2.64326 R13 2.04392 -0.00000 0.00001 -0.00002 -0.00001 2.04391 R14 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R15 2.71731 -0.00000 0.00002 0.00000 0.00002 2.71733 R16 2.70265 -0.00001 0.00011 -0.00009 0.00002 2.70267 R17 2.06753 -0.00000 -0.00009 -0.00004 -0.00013 2.06740 R18 2.05942 0.00000 0.00014 0.00001 0.00015 2.05957 A1 2.18255 -0.00003 0.00075 -0.00088 -0.00013 2.18242 A2 2.10210 0.00003 -0.00056 0.00071 0.00015 2.10224 A3 1.99854 0.00000 -0.00019 0.00017 -0.00002 1.99852 A4 2.09330 -0.00001 0.00076 -0.00086 -0.00010 2.09320 A5 2.07796 0.00001 -0.00080 0.00089 0.00009 2.07805 A6 2.11193 0.00000 0.00003 -0.00002 0.00001 2.11194 A7 2.03601 0.00000 0.00002 -0.00001 0.00002 2.03603 A8 2.09986 0.00000 -0.00006 0.00009 0.00003 2.09989 A9 2.14731 -0.00000 0.00004 -0.00008 -0.00004 2.14726 A10 2.13064 0.00000 -0.00012 0.00011 -0.00001 2.13064 A11 2.24309 -0.00001 0.00010 -0.00024 -0.00015 2.24295 A12 1.90923 0.00001 0.00004 0.00012 0.00016 1.90939 A13 2.13346 -0.00000 0.00013 -0.00014 -0.00001 2.13345 A14 1.91676 -0.00001 0.00012 -0.00008 0.00004 1.91680 A15 2.23282 0.00002 -0.00024 0.00022 -0.00002 2.23280 A16 2.03160 0.00000 -0.00008 0.00010 0.00003 2.03162 A17 2.11962 0.00001 -0.00022 0.00023 0.00001 2.11964 A18 2.13197 -0.00001 0.00029 -0.00033 -0.00004 2.13193 A19 2.12272 -0.00000 0.00001 -0.00004 -0.00004 2.12269 A20 2.07710 0.00002 -0.00006 0.00020 0.00014 2.07724 A21 2.08336 -0.00001 0.00005 -0.00016 -0.00011 2.08325 A22 1.85237 -0.00002 0.00037 -0.00003 0.00035 1.85272 A23 1.87598 0.00001 0.00010 0.00014 0.00024 1.87622 A24 1.90426 -0.00001 0.00012 -0.00014 -0.00002 1.90424 A25 1.90645 -0.00001 0.00007 -0.00022 -0.00015 1.90630 A26 1.91435 -0.00000 0.00008 -0.00012 -0.00004 1.91431 A27 1.91242 0.00001 -0.00015 0.00024 0.00009 1.91252 A28 1.94889 0.00001 -0.00020 0.00010 -0.00011 1.94879 A29 1.85314 0.00001 0.00034 0.00003 0.00038 1.85351 D1 -0.00000 0.00004 -0.00000 0.00000 0.00000 -0.00000 D2 3.14118 0.00004 -0.00121 0.00137 0.00017 3.14135 D3 -3.14071 -0.00000 -0.00232 0.00229 -0.00003 -3.14075 D4 0.00047 -0.00001 -0.00353 0.00366 0.00013 0.00061 D5 -3.13922 -0.00000 -0.00115 0.00134 0.00019 -3.13903 D6 0.00493 -0.00000 -0.00104 0.00108 0.00004 0.00497 D7 0.00279 0.00001 0.00008 -0.00006 0.00002 0.00281 D8 -3.13625 0.00000 0.00019 -0.00033 -0.00013 -3.13638 D9 3.14111 0.00000 0.00118 -0.00140 -0.00022 3.14089 D10 0.00123 0.00001 0.00102 -0.00115 -0.00013 0.00109 D11 -0.00089 -0.00001 -0.00004 -0.00001 -0.00005 -0.00095 D12 -3.14078 -0.00000 -0.00020 0.00024 0.00004 -3.14074 D13 -0.00184 -0.00001 0.00007 -0.00015 -0.00008 -0.00192 D14 -3.11853 -0.00000 -0.00122 0.00048 -0.00074 -3.11926 D15 3.13712 -0.00000 -0.00005 0.00013 0.00008 3.13720 D16 0.02043 0.00000 -0.00133 0.00076 -0.00058 0.01986 D17 -0.00109 0.00000 -0.00027 0.00044 0.00017 -0.00092 D18 -3.12588 0.00000 -0.00074 0.00032 -0.00042 -3.12630 D19 3.11984 0.00000 0.00080 -0.00008 0.00072 3.12056 D20 -0.00494 -0.00000 0.00033 -0.00021 0.00012 -0.00482 D21 -3.05379 -0.00000 -0.00220 -0.00096 -0.00317 -3.05696 D22 0.11017 -0.00000 -0.00335 -0.00040 -0.00375 0.10642 D23 0.00298 -0.00000 0.00030 -0.00049 -0.00019 0.00279 D24 -3.13811 -0.00000 -0.00010 -0.00009 -0.00019 -3.13831 D25 3.12452 -0.00000 0.00086 -0.00034 0.00052 3.12504 D26 -0.01657 0.00000 0.00046 0.00006 0.00052 -0.01605 D27 -0.10191 0.00001 0.00282 0.00073 0.00355 -0.09836 D28 3.05771 0.00000 0.00232 0.00060 0.00291 3.06062 D29 -0.00198 0.00000 -0.00015 0.00028 0.00014 -0.00185 D30 3.13789 -0.00000 0.00001 0.00003 0.00004 3.13794 D31 3.13911 0.00000 0.00025 -0.00012 0.00013 3.13924 D32 -0.00420 -0.00000 0.00041 -0.00037 0.00004 -0.00416 D33 0.16802 -0.00001 -0.00486 -0.00096 -0.00582 0.16221 D34 -1.90670 -0.00000 -0.00507 -0.00082 -0.00589 -1.91259 D35 2.24165 0.00001 -0.00493 -0.00071 -0.00565 2.23600 D36 -0.17081 0.00000 0.00505 0.00083 0.00588 -0.16493 D37 1.89742 -0.00000 0.00529 0.00068 0.00597 1.90339 D38 -2.24059 0.00001 0.00499 0.00088 0.00587 -2.23472 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008213 0.001800 NO RMS Displacement 0.002008 0.001200 NO Predicted change in Energy=-8.227233D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034678 0.551398 0.098023 2 6 0 -0.006882 0.123999 1.231584 3 6 0 1.203414 0.007964 2.061877 4 6 0 2.453474 0.411860 1.545155 5 6 0 3.533481 0.272014 2.372419 6 6 0 3.415563 -0.240672 3.664227 7 6 0 2.206188 -0.637393 4.189429 8 6 0 1.091611 -0.503063 3.355055 9 1 0 0.115849 -0.804186 3.718947 10 1 0 2.129021 -1.030481 5.194099 11 8 0 4.636543 -0.251849 4.270441 12 6 0 5.584644 0.152838 3.267928 13 8 0 4.842691 0.605532 2.132140 14 1 0 6.198760 -0.708066 2.987596 15 1 0 6.191543 0.970166 3.657132 16 1 0 2.526588 0.811105 0.542490 17 1 0 -0.939452 -0.218187 1.726743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211777 0.000000 3 C 2.384306 1.472300 0.000000 4 C 2.881764 2.496906 1.411660 0.000000 5 C 4.240601 3.722578 2.365454 1.367603 0.000000 6 C 5.024873 4.214720 2.742799 2.416998 1.394819 7 C 4.813969 3.771769 2.438958 2.855567 2.426984 8 C 3.603980 2.471644 1.394976 2.442845 2.743911 9 H 3.869284 2.657737 2.142024 3.415938 3.827735 10 H 5.757945 4.647196 3.427234 3.937056 3.410408 11 O 6.314632 5.562131 4.090432 3.554361 2.256915 12 C 6.464050 5.950857 4.546507 3.583192 2.241296 13 O 5.284817 4.955929 3.688680 2.467877 1.372224 14 H 6.985101 6.502761 5.130608 4.166778 2.905634 15 H 7.183902 6.709676 5.324669 4.329585 3.033676 16 H 2.612487 2.713934 2.168954 1.081702 2.157102 17 H 2.015838 1.109937 2.180673 3.455703 4.545803 6 7 8 9 10 6 C 0.000000 7 C 1.376885 0.000000 8 C 2.359065 1.398751 0.000000 9 H 3.347932 2.149113 1.084068 0.000000 10 H 2.149301 1.081590 2.176344 2.506022 0.000000 11 O 1.363236 2.462079 3.669820 4.587580 2.783357 12 C 2.239825 3.589930 4.541491 5.570191 4.129371 13 O 2.258328 3.567695 4.098183 5.181534 4.406375 14 H 2.902150 4.170136 5.124454 6.127473 4.640624 15 H 3.028571 4.330201 5.317044 6.329786 4.782148 16 H 3.412001 3.937126 3.420046 4.302407 5.018662 17 H 4.766603 4.016915 2.618735 2.329363 4.700841 11 12 13 14 15 11 O 0.000000 12 C 1.437949 0.000000 13 O 2.312992 1.430190 0.000000 14 H 2.072281 1.094020 2.072744 0.000000 15 H 2.070626 1.089876 2.068323 1.806873 0.000000 16 H 4.413547 4.148859 2.816660 4.665969 4.812295 17 H 6.128887 6.713922 5.854574 7.265247 7.482624 16 17 16 H 0.000000 17 H 3.804646 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8832165 0.7501292 0.5978097 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7642595715 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.43D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= -0.000721 0.000933 0.000300 Rot= 1.000000 -0.000001 -0.000078 0.000209 Ang= -0.03 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(RB3LYP) = -534.268013602 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000003509 -0.000039182 -0.000013347 2 6 -0.000001689 0.000079222 0.000032383 3 6 0.000003931 -0.000059203 -0.000029676 4 6 0.000001130 0.000027910 0.000011789 5 6 0.000011563 0.000003970 -0.000002445 6 6 -0.000018908 -0.000005125 -0.000004622 7 6 0.000012783 0.000000454 0.000006737 8 6 -0.000004891 0.000003314 -0.000011678 9 1 0.000000963 -0.000001103 0.000002601 10 1 -0.000002744 -0.000000180 -0.000001029 11 8 0.000005062 0.000005235 0.000012483 12 6 0.000013120 -0.000002728 -0.000009257 13 8 -0.000017046 -0.000002895 0.000005809 14 1 -0.000000631 -0.000000716 -0.000000353 15 1 -0.000001776 -0.000001749 0.000000169 16 1 0.000000558 -0.000000702 0.000000441 17 1 -0.000004936 -0.000006523 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079222 RMS 0.000017830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044359 RMS 0.000007227 Search for a local minimum. Step number 4 out of a maximum of 95 on scan point 41 out of 41 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 1 2 3 4 DE= -3.37D-08 DEPred=-8.23D-08 R= 4.09D-01 Trust test= 4.09D-01 RLast= 1.59D-02 DXMaxT set to 9.78D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00067 0.01310 0.01674 0.01901 0.02100 Eigenvalues --- 0.02147 0.02217 0.02455 0.02775 0.02993 Eigenvalues --- 0.04717 0.08272 0.09481 0.09667 0.11145 Eigenvalues --- 0.12266 0.13324 0.14625 0.15862 0.18161 Eigenvalues --- 0.19304 0.20979 0.21682 0.22283 0.22706 Eigenvalues --- 0.25656 0.29812 0.30349 0.31257 0.31474 Eigenvalues --- 0.32441 0.34611 0.35167 0.35536 0.35764 Eigenvalues --- 0.35836 0.38603 0.40836 0.42460 0.45652 Eigenvalues --- 0.47419 0.49519 0.50485 0.876261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.42327121D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66401 0.33529 0.00070 Iteration 1 RMS(Cart)= 0.00068313 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28993 -0.00000 0.00003 -0.00003 -0.00000 2.28993 R2 2.78224 -0.00001 0.00001 -0.00002 -0.00001 2.78223 R3 2.09748 0.00001 -0.00001 0.00002 0.00001 2.09749 R4 2.66765 0.00000 0.00001 -0.00001 0.00000 2.66765 R5 2.63612 -0.00000 0.00002 -0.00002 -0.00000 2.63612 R6 2.58440 -0.00000 -0.00001 0.00000 -0.00000 2.58439 R7 2.04412 -0.00000 0.00000 -0.00000 -0.00000 2.04412 R8 2.63583 0.00000 0.00003 -0.00000 0.00003 2.63585 R9 2.59313 -0.00001 0.00003 -0.00004 -0.00001 2.59312 R10 2.60194 -0.00001 -0.00000 -0.00002 -0.00002 2.60192 R11 2.57614 0.00001 -0.00004 0.00009 0.00005 2.57619 R12 2.64326 0.00001 -0.00001 0.00003 0.00002 2.64328 R13 2.04391 -0.00000 0.00000 -0.00001 -0.00000 2.04391 R14 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R15 2.71733 0.00001 -0.00001 0.00002 0.00001 2.71734 R16 2.70267 0.00000 -0.00001 -0.00002 -0.00003 2.70264 R17 2.06740 -0.00000 0.00005 -0.00001 0.00004 2.06744 R18 2.05957 -0.00000 -0.00005 -0.00000 -0.00005 2.05951 A1 2.18242 0.00000 0.00004 -0.00004 0.00000 2.18242 A2 2.10224 -0.00000 -0.00005 0.00004 -0.00001 2.10223 A3 1.99852 -0.00000 0.00001 0.00000 0.00001 1.99853 A4 2.09320 0.00001 0.00003 0.00000 0.00004 2.09324 A5 2.07805 -0.00001 -0.00003 0.00000 -0.00003 2.07802 A6 2.11194 -0.00000 -0.00000 -0.00000 -0.00001 2.11193 A7 2.03603 -0.00000 -0.00001 -0.00000 -0.00001 2.03603 A8 2.09989 0.00000 -0.00001 0.00002 0.00001 2.09990 A9 2.14726 -0.00000 0.00001 -0.00002 -0.00001 2.14726 A10 2.13064 0.00000 0.00000 0.00001 0.00001 2.13065 A11 2.24295 -0.00000 0.00005 -0.00003 0.00001 2.24296 A12 1.90939 0.00000 -0.00006 0.00003 -0.00003 1.90937 A13 2.13345 0.00000 0.00000 -0.00001 -0.00000 2.13345 A14 1.91680 -0.00000 -0.00001 -0.00003 -0.00004 1.91676 A15 2.23280 0.00000 0.00001 0.00003 0.00004 2.23284 A16 2.03162 -0.00000 -0.00001 -0.00000 -0.00001 2.03161 A17 2.11964 0.00000 -0.00001 0.00003 0.00003 2.11966 A18 2.13193 -0.00000 0.00001 -0.00003 -0.00002 2.13191 A19 2.12269 0.00000 0.00001 0.00001 0.00002 2.12271 A20 2.07724 0.00000 -0.00005 0.00006 0.00001 2.07725 A21 2.08325 -0.00000 0.00004 -0.00006 -0.00003 2.08322 A22 1.85272 -0.00000 -0.00012 -0.00002 -0.00013 1.85259 A23 1.87622 -0.00000 -0.00008 0.00001 -0.00007 1.87615 A24 1.90424 0.00000 0.00001 -0.00002 -0.00001 1.90423 A25 1.90630 -0.00000 0.00005 -0.00005 0.00000 1.90630 A26 1.91431 0.00000 0.00002 -0.00000 0.00001 1.91432 A27 1.91252 0.00000 -0.00003 0.00004 0.00000 1.91252 A28 1.94879 0.00000 0.00004 0.00002 0.00006 1.94885 A29 1.85351 0.00001 -0.00013 0.00001 -0.00011 1.85340 D1 -0.00000 0.00004 -0.00000 0.00000 0.00000 -0.00000 D2 3.14135 0.00003 -0.00006 0.00004 -0.00002 3.14133 D3 -3.14075 -0.00000 0.00001 -0.00012 -0.00011 -3.14086 D4 0.00061 -0.00001 -0.00005 -0.00008 -0.00014 0.00047 D5 -3.13903 -0.00001 -0.00007 0.00007 0.00000 -3.13903 D6 0.00497 -0.00001 -0.00001 0.00003 0.00002 0.00498 D7 0.00281 0.00000 -0.00001 0.00003 0.00002 0.00283 D8 -3.13638 0.00000 0.00005 -0.00001 0.00004 -3.13635 D9 3.14089 0.00001 0.00008 -0.00004 0.00003 3.14092 D10 0.00109 0.00001 0.00005 0.00002 0.00006 0.00116 D11 -0.00095 -0.00000 0.00002 -0.00000 0.00001 -0.00093 D12 -3.14074 -0.00000 -0.00001 0.00005 0.00004 -3.14070 D13 -0.00192 -0.00000 0.00003 -0.00006 -0.00004 -0.00196 D14 -3.11926 -0.00000 0.00025 -0.00002 0.00022 -3.11904 D15 3.13720 -0.00000 -0.00003 -0.00002 -0.00005 3.13715 D16 0.01986 -0.00000 0.00019 0.00002 0.00021 0.02006 D17 -0.00092 -0.00000 -0.00006 0.00007 0.00001 -0.00090 D18 -3.12630 0.00000 0.00014 0.00006 0.00020 -3.12610 D19 3.12056 -0.00000 -0.00024 0.00004 -0.00020 3.12036 D20 -0.00482 0.00000 -0.00004 0.00003 -0.00001 -0.00484 D21 -3.05696 0.00000 0.00106 -0.00005 0.00100 -3.05595 D22 0.10642 0.00000 0.00126 -0.00002 0.00124 0.10766 D23 0.00279 0.00000 0.00007 -0.00004 0.00002 0.00281 D24 -3.13831 0.00000 0.00006 -0.00004 0.00002 -3.13828 D25 3.12504 -0.00000 -0.00017 -0.00003 -0.00020 3.12484 D26 -0.01605 -0.00000 -0.00017 -0.00003 -0.00020 -0.01625 D27 -0.09836 -0.00000 -0.00119 -0.00002 -0.00121 -0.09957 D28 3.06062 -0.00000 -0.00097 -0.00003 -0.00101 3.05961 D29 -0.00185 0.00000 -0.00005 0.00001 -0.00004 -0.00189 D30 3.13794 0.00000 -0.00002 -0.00005 -0.00006 3.13788 D31 3.13924 0.00000 -0.00004 0.00001 -0.00004 3.13920 D32 -0.00416 0.00000 -0.00001 -0.00005 -0.00006 -0.00422 D33 0.16221 0.00000 0.00194 0.00001 0.00195 0.16416 D34 -1.91259 0.00000 0.00197 0.00002 0.00199 -1.91060 D35 2.23600 -0.00000 0.00189 0.00003 0.00192 2.23792 D36 -0.16493 -0.00000 -0.00197 0.00000 -0.00196 -0.16689 D37 1.90339 -0.00000 -0.00199 -0.00001 -0.00201 1.90138 D38 -2.23472 0.00000 -0.00196 0.00004 -0.00192 -2.23665 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002788 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-1.214905D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034636 0.551128 0.097943 2 6 0 -0.006793 0.123686 1.231486 3 6 0 1.203476 0.007934 2.061846 4 6 0 2.453487 0.412172 1.545268 5 6 0 3.533441 0.272549 2.372634 6 6 0 3.415522 -0.240200 3.664432 7 6 0 2.206201 -0.637222 4.189504 8 6 0 1.091681 -0.503162 3.354995 9 1 0 0.115972 -0.804592 3.718779 10 1 0 2.128998 -1.030337 5.194161 11 8 0 4.636455 -0.250851 4.270812 12 6 0 5.584577 0.152669 3.267840 13 8 0 4.842553 0.606616 2.132614 14 1 0 6.197285 -0.709091 2.986976 15 1 0 6.192825 0.969055 3.656831 16 1 0 2.526610 0.811501 0.542638 17 1 0 -0.939297 -0.218876 1.726525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211776 0.000000 3 C 2.384302 1.472294 0.000000 4 C 2.881807 2.496930 1.411661 0.000000 5 C 4.240637 3.722585 2.365449 1.367601 0.000000 6 C 5.024902 4.214722 2.742809 2.417014 1.394833 7 C 4.813979 3.771763 2.438977 2.855584 2.426987 8 C 3.603957 2.471613 1.394973 2.442839 2.743894 9 H 3.869252 2.657705 2.142029 3.415938 3.827719 10 H 5.757932 4.647167 3.427242 3.937072 3.410423 11 O 6.314673 5.562151 4.090457 3.554369 2.256915 12 C 6.463944 5.950714 4.546362 3.583060 2.241187 13 O 5.284879 4.955947 3.688673 2.467878 1.372219 14 H 6.983660 6.501219 5.129144 4.165547 2.904668 15 H 7.184819 6.710605 5.325536 4.330297 3.034239 16 H 2.612572 2.713989 2.168962 1.081701 2.157096 17 H 2.015836 1.109944 2.180679 3.455728 4.545805 6 7 8 9 10 6 C 0.000000 7 C 1.376875 0.000000 8 C 2.359055 1.398761 0.000000 9 H 3.347913 2.149105 1.084069 0.000000 10 H 2.149309 1.081589 2.176343 2.505990 0.000000 11 O 1.363263 2.462118 3.669850 4.587606 2.783435 12 C 2.239738 3.589821 4.541345 5.570038 4.129314 13 O 2.258313 3.567671 4.098154 5.181505 4.406366 14 H 2.901208 4.168931 5.122991 6.125930 4.639592 15 H 3.029153 4.330940 5.317913 6.330703 4.782848 16 H 3.412013 3.937142 3.420046 4.302418 5.018677 17 H 4.766591 4.016894 2.618703 2.329320 4.700788 11 12 13 14 15 11 O 0.000000 12 C 1.437955 0.000000 13 O 2.312923 1.430176 0.000000 14 H 2.072295 1.094041 2.072756 0.000000 15 H 2.070611 1.089847 2.068292 1.806904 0.000000 16 H 4.413537 4.148728 2.816664 4.664852 4.812915 17 H 6.128901 6.713764 5.854583 7.263598 7.483611 16 17 16 H 0.000000 17 H 3.804705 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8832335 0.7501335 0.5978189 Standard basis: 6-311+G(2d,p) (5D, 7F) 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7663287151 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.43D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387979/Gau-1300092.chk" B after Tr= 0.000244 -0.000306 -0.000091 Rot= 1.000000 0.000005 0.000026 -0.000067 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(RB3LYP) = -534.268013621 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004241 -0.000035135 -0.000011568 2 6 -0.000006106 0.000066982 0.000021402 3 6 0.000005987 -0.000057504 -0.000022539 4 6 -0.000002803 0.000028124 0.000010172 5 6 0.000004139 0.000000567 0.000002023 6 6 -0.000006802 -0.000000027 -0.000004354 7 6 0.000004005 0.000000089 0.000002652 8 6 -0.000001407 0.000000203 -0.000002128 9 1 0.000000442 0.000000682 0.000000851 10 1 -0.000001410 -0.000000049 -0.000000525 11 8 0.000002619 0.000000064 0.000004296 12 6 0.000001737 -0.000000776 -0.000002975 13 8 -0.000003200 -0.000001599 0.000001041 14 1 0.000000217 -0.000000421 -0.000000006 15 1 -0.000000122 -0.000000542 -0.000000190 16 1 -0.000000287 -0.000000001 0.000000296 17 1 -0.000001252 -0.000000657 0.000001552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066982 RMS 0.000014884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040326 RMS 0.000005861 Search for a local minimum. Step number 5 out of a maximum of 95 on scan point 41 out of 41 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 1 2 3 4 5 DE= -1.83D-08 DEPred=-1.21D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 5.33D-03 DXMaxT set to 9.78D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00066 0.01314 0.01674 0.01900 0.02103 Eigenvalues --- 0.02139 0.02217 0.02454 0.02770 0.02988 Eigenvalues --- 0.04700 0.08272 0.09488 0.09649 0.11117 Eigenvalues --- 0.12270 0.13302 0.14555 0.15893 0.18162 Eigenvalues --- 0.19120 0.20958 0.21777 0.22356 0.22689 Eigenvalues --- 0.25679 0.29539 0.29882 0.31275 0.31442 Eigenvalues --- 0.32236 0.34608 0.35169 0.35539 0.35763 Eigenvalues --- 0.35836 0.37982 0.40788 0.42273 0.45643 Eigenvalues --- 0.47335 0.49518 0.50321 0.875191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.85897570D-10. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.05597 -0.05597 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004157 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28993 -0.00000 -0.00000 -0.00000 -0.00000 2.28992 R2 2.78223 -0.00000 -0.00000 -0.00000 -0.00001 2.78223 R3 2.09749 0.00000 0.00000 0.00001 0.00001 2.09750 R4 2.66765 0.00000 0.00000 0.00000 0.00000 2.66766 R5 2.63612 0.00000 -0.00000 -0.00000 -0.00000 2.63612 R6 2.58439 0.00000 -0.00000 0.00000 0.00000 2.58439 R7 2.04412 -0.00000 -0.00000 -0.00000 -0.00000 2.04412 R8 2.63585 -0.00000 0.00000 -0.00000 -0.00000 2.63585 R9 2.59312 -0.00000 -0.00000 -0.00001 -0.00001 2.59311 R10 2.60192 -0.00000 -0.00000 -0.00000 -0.00000 2.60191 R11 2.57619 0.00000 0.00000 0.00001 0.00001 2.57621 R12 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R13 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R14 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R15 2.71734 0.00000 0.00000 0.00001 0.00001 2.71735 R16 2.70264 -0.00000 -0.00000 -0.00000 -0.00000 2.70264 R17 2.06744 0.00000 0.00000 -0.00000 0.00000 2.06744 R18 2.05951 -0.00000 -0.00000 -0.00000 -0.00000 2.05951 A1 2.18242 0.00000 0.00000 0.00001 0.00001 2.18243 A2 2.10223 -0.00000 -0.00000 0.00000 0.00000 2.10223 A3 1.99853 -0.00000 0.00000 -0.00001 -0.00001 1.99852 A4 2.09324 0.00000 0.00000 0.00001 0.00001 2.09325 A5 2.07802 -0.00000 -0.00000 -0.00000 -0.00000 2.07801 A6 2.11193 -0.00000 -0.00000 -0.00000 -0.00000 2.11192 A7 2.03603 0.00000 -0.00000 0.00000 0.00000 2.03603 A8 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A9 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A10 2.13065 -0.00000 0.00000 -0.00000 -0.00000 2.13065 A11 2.24296 -0.00000 0.00000 -0.00000 -0.00000 2.24296 A12 1.90937 0.00000 -0.00000 0.00000 0.00000 1.90937 A13 2.13345 0.00000 -0.00000 0.00000 0.00000 2.13345 A14 1.91676 -0.00000 -0.00000 -0.00000 -0.00001 1.91675 A15 2.23284 -0.00000 0.00000 -0.00000 0.00000 2.23284 A16 2.03161 -0.00000 -0.00000 -0.00000 -0.00000 2.03161 A17 2.11966 0.00000 0.00000 0.00001 0.00001 2.11968 A18 2.13191 -0.00000 -0.00000 -0.00001 -0.00001 2.13190 A19 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A20 2.07725 0.00000 0.00000 0.00001 0.00001 2.07726 A21 2.08322 -0.00000 -0.00000 -0.00001 -0.00001 2.08321 A22 1.85259 -0.00000 -0.00001 -0.00000 -0.00001 1.85257 A23 1.87615 -0.00000 -0.00000 -0.00000 -0.00000 1.87614 A24 1.90423 0.00000 -0.00000 0.00000 0.00000 1.90423 A25 1.90630 -0.00000 0.00000 -0.00000 -0.00000 1.90630 A26 1.91432 0.00000 0.00000 0.00000 0.00000 1.91432 A27 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A28 1.94885 -0.00000 0.00000 -0.00000 0.00000 1.94885 A29 1.85340 0.00000 -0.00001 0.00000 -0.00000 1.85340 D1 -0.00000 0.00004 0.00000 0.00000 0.00000 -0.00000 D2 3.14133 0.00003 -0.00000 0.00001 0.00001 3.14134 D3 -3.14086 0.00000 -0.00001 -0.00001 -0.00001 -3.14087 D4 0.00047 -0.00001 -0.00001 0.00000 -0.00001 0.00047 D5 -3.13903 -0.00001 0.00000 0.00001 0.00001 -3.13902 D6 0.00498 -0.00001 0.00000 0.00001 0.00001 0.00499 D7 0.00283 0.00001 0.00000 0.00000 0.00000 0.00283 D8 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13634 D9 3.14092 0.00001 0.00000 -0.00001 -0.00000 3.14092 D10 0.00116 0.00001 0.00000 -0.00001 -0.00001 0.00115 D11 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D12 -3.14070 -0.00000 0.00000 -0.00001 -0.00000 -3.14070 D13 -0.00196 -0.00000 -0.00000 -0.00000 -0.00001 -0.00196 D14 -3.11904 -0.00000 0.00001 -0.00001 0.00000 -3.11904 D15 3.13715 -0.00000 -0.00000 -0.00000 -0.00001 3.13714 D16 0.02006 -0.00000 0.00001 -0.00001 0.00000 0.02006 D17 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D18 -3.12610 0.00000 0.00001 0.00000 0.00002 -3.12608 D19 3.12036 -0.00000 -0.00001 0.00001 -0.00000 3.12036 D20 -0.00484 0.00000 -0.00000 0.00001 0.00001 -0.00483 D21 -3.05595 0.00000 0.00006 0.00000 0.00006 -3.05590 D22 0.10766 0.00000 0.00007 -0.00001 0.00006 0.10772 D23 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D24 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D25 3.12484 -0.00000 -0.00001 0.00000 -0.00001 3.12483 D26 -0.01625 0.00000 -0.00001 -0.00000 -0.00002 -0.01627 D27 -0.09957 -0.00000 -0.00007 -0.00001 -0.00008 -0.09965 D28 3.05961 0.00000 -0.00006 -0.00001 -0.00006 3.05954 D29 -0.00189 0.00000 -0.00000 -0.00000 -0.00001 -0.00189 D30 3.13788 0.00000 -0.00000 0.00001 0.00000 3.13788 D31 3.13920 0.00000 -0.00000 0.00000 -0.00000 3.13920 D32 -0.00422 0.00000 -0.00000 0.00001 0.00001 -0.00421 D33 0.16416 0.00000 0.00011 0.00000 0.00011 0.16428 D34 -1.91060 -0.00000 0.00011 0.00000 0.00011 -1.91049 D35 2.23792 -0.00000 0.00011 0.00000 0.00011 2.23803 D36 -0.16689 -0.00000 -0.00011 0.00000 -0.00011 -0.16700 D37 1.90138 0.00000 -0.00011 0.00001 -0.00011 1.90127 D38 -2.23665 0.00000 -0.00011 0.00000 -0.00010 -2.23675 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-2.328933D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2118 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4723 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1099 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4117 -DE/DX = 0.0 ! ! R5 R(3,8) 1.395 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3676 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3948 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3722 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3769 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3633 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3988 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R15 R(11,12) 1.438 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4302 -DE/DX = 0.0 ! ! R17 R(12,14) 1.094 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0898 -DE/DX = 0.0 ! ! A1 A(1,2,3) 125.0436 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.449 -DE/DX = 0.0 ! ! A3 A(3,2,17) 114.5074 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.9339 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.0616 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.0045 -DE/DX = 0.0 ! ! A7 A(3,4,5) 116.6556 -DE/DX = 0.0 ! ! A8 A(3,4,16) 120.3154 -DE/DX = 0.0 ! ! A9 A(5,4,16) 123.0288 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.077 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.5122 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.3986 -DE/DX = 0.0 ! ! A13 A(5,6,7) 122.2376 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.8222 -DE/DX = 0.0 ! ! A15 A(7,6,11) 127.9324 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.4026 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.4478 -DE/DX = 0.0 ! ! A18 A(8,7,10) 122.1495 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.6222 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.0179 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3598 -DE/DX = 0.0 ! ! A22 A(6,11,12) 106.1453 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.4952 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.1042 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.2229 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.6825 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.5794 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6607 -DE/DX = 0.0 ! ! A29 A(5,13,12) 106.1922 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,8) 179.9851 -DE/DX = 0.0 ! ! D3 D(17,2,3,4) -179.958 -DE/DX = 0.0 ! ! D4 D(17,2,3,8) 0.0271 -DE/DX = 0.0 ! ! D5 D(2,3,4,5) -179.853 -DE/DX = 0.0 ! ! D6 D(2,3,4,16) 0.2855 -DE/DX = 0.0 ! ! D7 D(8,3,4,5) 0.1622 -DE/DX = 0.0 ! ! D8 D(8,3,4,16) -179.6994 -DE/DX = 0.0 ! ! D9 D(2,3,8,7) 179.9617 -DE/DX = 0.0 ! ! D10 D(2,3,8,9) 0.0662 -DE/DX = 0.0 ! ! D11 D(4,3,8,7) -0.0533 -DE/DX = 0.0 ! ! D12 D(4,3,8,9) -179.9488 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) -0.1121 -DE/DX = 0.0 ! ! D14 D(3,4,5,13) -178.7078 -DE/DX = 0.0 ! ! D15 D(16,4,5,6) 179.7454 -DE/DX = 0.0 ! ! D16 D(16,4,5,13) 1.1496 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -0.0518 -DE/DX = 0.0 ! ! D18 D(4,5,6,11) -179.1122 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.7833 -DE/DX = 0.0 ! ! D20 D(13,5,6,11) -0.2771 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -175.0932 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 6.1683 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.161 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.8105 -DE/DX = 0.0 ! ! D25 D(11,6,7,8) 179.0403 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -0.9312 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -5.7049 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 175.3027 -DE/DX = 0.0 ! ! D29 D(6,7,8,3) -0.1081 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 179.787 -DE/DX = 0.0 ! ! D31 D(10,7,8,3) 179.8632 -DE/DX = 0.0 ! ! D32 D(10,7,8,9) -0.2417 -DE/DX = 0.0 ! ! D33 D(6,11,12,13) 9.4058 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -109.4694 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 128.2233 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -9.5622 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 108.941 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -128.1504 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -534.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.268014 -0.267703 -0.266763 -0.265230 -0.263207 R1 1.211777 1.211699 1.211398 1.210945 1.210194 R2 1.472281 1.472586 1.473728 1.475391 1.478325 R3 1.109949 1.109949 1.109986 1.110035 1.110140 R4 1.411695 1.411569 1.411129 1.410618 1.410061 R5 1.394954 1.394988 1.395087 1.395186 1.394830 R6 1.367571 1.367773 1.368277 1.369004 1.369825 R7 1.081698 1.081703 1.081714 1.081750 1.081776 R8 1.394854 1.394678 1.394118 1.393335 1.392537 R9 1.372252 1.372151 1.372552 1.372669 1.372700 R10 1.376871 1.376872 1.377057 1.377184 1.377015 R11 1.363215 1.363476 1.363990 1.364708 1.365756 R12 1.398782 1.398767 1.398669 1.398608 1.398999 R13 1.081587 1.081589 1.081610 1.081630 1.081651 R14 1.084070 1.084066 1.084060 1.084062 1.084036 R15 1.438070 1.437693 1.437889 1.437620 1.436925 R16 1.430042 1.430411 1.430175 1.430404 1.430856 R17 1.094042 1.094079 1.094328 1.094495 1.094679 R18 1.089855 1.089822 1.089524 1.089372 1.089277 A1 125.043771 125.017955 124.943704 124.853284 124.755270 A2 120.449677 120.441210 120.412680 120.373718 120.309092 A3 114.506470 114.527782 114.592717 114.671526 114.775567 A4 119.933250 119.916948 119.875180 119.850710 119.798621 A5 119.063682 119.065717 119.069469 119.051621 119.030896 A6 121.003061 120.999421 120.986942 120.954135 120.938321 A7 116.654276 116.662372 116.670116 116.694905 116.716576 A8 120.314068 120.337034 120.426253 120.546763 120.700423 A9 123.031505 123.000338 122.902040 122.754398 122.577093 A10 122.081546 122.066329 122.068512 122.058264 122.047659 A11 128.511794 128.510957 128.507031 128.489326 128.466541 A12 109.394551 109.406546 109.401103 109.423458 109.455803 A13 122.233386 122.240378 122.214525 122.188869 122.155015 A14 109.824548 109.814214 109.804796 109.794421 109.768459 A15 127.934342 127.931100 127.956053 127.981112 128.031942 A16 116.403662 116.408608 116.436653 116.472621 116.522537 A17 121.450496 121.448017 121.437953 121.428544 121.449157 A18 122.145837 122.142324 122.121813 122.091885 122.018592 A19 121.623729 121.612330 121.586570 121.557733 121.510163 A20 119.019171 119.030013 119.061233 119.106355 119.207335 A21 119.357025 119.356538 119.348946 119.329957 119.274300 A22 106.144482 106.134899 106.015564 105.932227 105.863224 A23 107.494862 107.490130 107.453390 107.440584 107.434541 A24 109.097663 109.124797 109.105717 109.120716 109.158554 A25 109.218807 109.232129 109.235067 109.249645 109.279205 A26 109.689566 109.664936 109.663918 109.642586 109.599124 A27 109.585327 109.571935 109.584386 109.571055 109.551147 A28 111.658689 111.661071 111.699464 111.716470 111.718664 A29 106.198215 106.163992 106.047923 105.950056 105.855680 D1 0.000000 8.999959 17.999917 26.999848 35.999805 D2 -180.030103 -172.523996 -164.977659 -157.312735 -149.482927 D3 -179.896506 -172.315632 -164.597743 -156.667634 -148.606961 D4 0.073391 6.160412 12.424681 19.019784 25.910308 D5 -179.864059 179.430108 178.722837 178.033056 177.321103 D6 0.273495 -0.748709 -1.722898 -2.668924 -3.540692 D7 0.166638 0.984100 1.758633 2.429295 2.910516 D8 -179.695807 -179.194717 -178.687102 -178.272685 -177.951279 D9 179.975747 -179.740999 -179.399829 -179.059130 -178.630020 D10 0.075877 0.646449 1.260601 1.834855 2.419616 D11 -0.054689 -1.281985 -2.411572 -3.420817 -4.177233 D12 -179.954558 179.105463 178.248858 177.473168 176.872404 D13 -0.114074 -0.209808 -0.314509 -0.381470 -0.380381 D14 -178.709033 -178.586406 -178.363427 -178.209669 -178.170430 D15 179.744285 179.974212 -179.856732 -179.662615 -179.501015 D16 1.149327 1.597614 2.094349 2.509187 2.708936 D17 -0.055580 -0.312261 -0.559747 -0.791014 -1.022900 D18 -179.119028 -179.037458 -178.887917 -178.781689 -178.775658 D19 178.778899 178.340981 177.821651 177.406612 177.142125 D20 -0.284548 -0.384216 -0.506518 -0.584063 -0.610633 D21 -175.097249 -175.075249 -174.455247 -174.125341 -173.746437 D22 6.164827 6.383311 7.297598 7.826268 8.240076 D23 0.167808 0.057413 -0.011975 -0.086840 -0.110732 D24 -179.808287 -179.577463 -179.337541 -179.146956 -178.998731 D25 179.050720 178.536816 177.993003 177.514361 177.204077 D26 -0.925375 -1.098061 -1.332563 -1.545755 -1.683922 D27 -5.688655 -5.755704 -6.474056 -6.883258 -7.261202 D28 175.315786 175.611349 175.319891 175.274200 175.154306 D29 -0.112323 0.726858 1.472668 2.157062 2.666198 D30 179.787217 -179.661826 -179.189619 -178.738877 -178.384125 D31 179.863592 -179.641019 -179.206773 -178.789584 -178.452659 D32 -0.236869 -0.029703 0.130941 0.314477 0.497018 D33 9.387618 9.587802 10.861511 11.592842 12.223360 D34 -109.492147 -109.274832 -107.968503 -107.212695 -106.547691 D35 128.209751 128.398587 129.667792 130.383922 131.003492 D36 -9.548781 -9.806639 -11.151589 -11.927429 -12.572068 D37 108.950224 108.708502 107.318937 106.541899 105.915097 D38 -128.135173 -128.398841 -129.733001 -130.511544 -131.177078 6 7 8 9 10 Eigenvalues -- -0.260781 -0.258168 -0.255617 -0.253422 -0.251895 R1 1.209263 1.208103 1.206832 1.205642 1.204758 R2 1.481955 1.486559 1.491571 1.496491 1.500184 R3 1.110254 1.110364 1.110528 1.110666 1.110743 R4 1.409166 1.408130 1.407274 1.406260 1.405868 R5 1.394670 1.394270 1.393547 1.392736 1.391735 R6 1.370925 1.372095 1.373206 1.374104 1.374592 R7 1.081841 1.081918 1.081999 1.082115 1.082275 R8 1.391367 1.390184 1.389155 1.388420 1.388115 R9 1.372744 1.372754 1.372519 1.372448 1.372168 R10 1.376975 1.376745 1.376313 1.375743 1.375037 R11 1.366935 1.368314 1.369856 1.371136 1.372299 R12 1.399198 1.399675 1.400310 1.401208 1.402100 R13 1.081687 1.081725 1.081765 1.081799 1.081820 R14 1.084012 1.083955 1.083877 1.083687 1.083448 R15 1.436418 1.435753 1.435017 1.434240 1.433601 R16 1.431321 1.431901 1.432480 1.433114 1.433630 R17 1.094838 1.095011 1.095175 1.095313 1.095394 R18 1.089180 1.089093 1.089031 1.088969 1.088936 A1 124.675496 124.609458 124.530509 124.428621 124.267858 A2 120.236315 120.165815 120.107485 120.056555 120.027516 A3 114.885931 115.012275 115.182578 115.401257 115.668451 A4 119.798775 119.806453 119.711763 119.668931 119.416784 A5 118.978531 118.931911 119.021937 119.085486 119.414064 A6 120.910456 120.903185 120.917178 120.985171 121.047140 A7 116.748154 116.773336 116.792078 116.780734 116.773091 A8 120.893574 121.110906 121.322799 121.551620 121.728543 A9 122.350336 122.106501 121.875193 121.659744 121.492411 A10 122.046480 122.056181 122.064448 122.092114 122.101613 A11 128.422488 128.368562 128.314228 128.245845 128.214434 A12 109.500040 109.545685 109.594373 109.638838 109.664384 A13 122.103428 122.040732 121.981162 121.922828 121.888536 A14 109.755945 109.738384 109.711696 109.683800 109.654659 A15 128.089691 128.168395 128.257239 128.352103 128.425349 A16 116.587193 116.663479 116.746483 116.823330 116.885406 A17 121.447951 121.458293 121.467178 121.489453 121.500809 A18 121.953532 121.867530 121.778628 121.683003 121.612856 A19 121.467929 121.420285 121.374444 121.314920 121.270125 A20 119.299758 119.418945 119.534674 119.650585 119.715917 A21 119.222293 119.149779 119.079605 119.024896 119.006607 A22 105.775247 105.688922 105.606439 105.533570 105.485203 A23 107.433911 107.432531 107.433964 107.444089 107.444274 A24 109.189877 109.234620 109.281713 109.337505 109.365069 A25 109.306037 109.330807 109.355807 109.390303 109.412955 A26 109.554744 109.509694 109.462020 109.397457 109.364580 A27 109.529216 109.500755 109.475117 109.435662 109.413815 A28 111.727486 111.732972 111.733085 111.737145 111.741341 A29 105.756239 105.661951 105.587572 105.505445 105.474959 D1 44.999829 53.999830 62.999800 71.999858 80.999915 D2 -141.357344 -132.810244 -123.720383 -113.803077 -102.972857 D3 -140.180074 -131.311485 -121.883957 -111.887904 -101.195101 D4 33.462753 41.878442 51.395860 62.309161 74.832127 D5 176.745724 176.362248 176.276193 176.654229 177.729448 D6 -4.255576 -4.721991 -4.849432 -4.352282 -3.145948 D7 3.228131 3.309173 3.126419 2.569889 1.768872 D8 -177.773170 -177.775066 -177.999206 -178.436622 -179.106524 D9 -178.225120 -177.874294 -177.634335 -177.698376 -178.270169 D10 2.935550 3.342107 3.598664 3.439727 2.726111 D11 -4.655248 -4.761511 -4.438088 -3.580102 -2.309484 D12 176.505422 176.454890 176.794911 177.558002 178.686796 D13 -0.405381 -0.419958 -0.440062 -0.414150 -0.395456 D14 -178.160063 -178.227720 -178.348217 -178.474114 -178.614230 D15 -179.388279 -179.324061 -179.307741 -179.406469 -179.522278 D16 2.857039 2.868177 2.784105 2.533567 2.258948 D17 -1.142857 -1.168108 -1.069760 -0.833872 -0.500620 D18 -178.742619 -178.733867 -178.698622 -178.679868 -178.621495 D19 176.991158 177.008137 177.188160 177.548488 178.013267 D20 -0.608604 -0.557621 -0.440702 -0.297508 -0.107608 D21 -173.421591 -173.076108 -172.794963 -172.509176 -172.350890 D22 8.597288 8.895397 9.086664 9.235862 9.251399 D23 -0.139148 -0.139213 -0.108681 -0.069770 0.030408 D24 -178.937846 -178.970528 -179.115644 -179.334935 -179.624383 D25 176.990313 176.946106 177.048270 177.343754 177.771356 D26 -1.808385 -1.885208 -1.958692 -1.921411 -1.883435 D27 -7.626294 -8.010088 -8.389515 -8.769411 -9.085467 D28 174.957178 174.614617 174.171932 173.561983 172.951214 D29 2.989016 3.054161 2.817071 2.239580 1.351690 D30 -178.170775 -178.159040 -178.410442 -178.891559 -179.637675 D31 -178.218852 -178.119685 -178.179297 -178.496783 -178.993934 D32 0.621357 0.667115 0.593190 0.372078 0.016701 D33 12.806101 13.370696 13.864592 14.336088 14.658841 D34 -105.928861 -105.334306 -104.810206 -104.298085 -103.951335 D35 131.574459 132.117915 132.595778 133.044945 133.354183 D36 -13.153317 -13.688628 -14.117078 -14.505311 -14.721169 D37 105.346511 104.839100 104.441523 104.090233 103.889321 D38 -131.777959 -132.326402 -132.771431 -133.184964 -133.415957 11 12 13 14 15 Eigenvalues -- -0.251331 -0.251887 -0.253443 -0.255653 -0.258127 R1 1.204419 1.204787 1.205768 1.206841 1.208124 R2 1.501718 1.500174 1.496198 1.491306 1.486236 R3 1.110809 1.110874 1.110813 1.110820 1.110799 R4 1.405863 1.406343 1.406973 1.407732 1.408097 R5 1.391109 1.391214 1.392135 1.393224 1.394575 R6 1.374596 1.374209 1.373675 1.373011 1.372794 R7 1.082454 1.082695 1.082953 1.083119 1.083219 R8 1.388294 1.388590 1.388855 1.389124 1.389035 R9 1.371968 1.372083 1.372235 1.372713 1.372836 R10 1.374569 1.374632 1.375302 1.376343 1.377446 R11 1.372707 1.372344 1.371484 1.369945 1.369037 R12 1.402619 1.402398 1.401321 1.399955 1.398491 R13 1.081835 1.081825 1.081816 1.081816 1.081787 R14 1.083157 1.082861 1.082640 1.082504 1.082379 R15 1.433226 1.433310 1.433788 1.434346 1.435202 R16 1.433741 1.433863 1.433382 1.433303 1.432562 R17 1.095463 1.095388 1.095341 1.095165 1.095112 R18 1.088928 1.088908 1.088962 1.088963 1.089062 A1 124.046503 123.883617 123.859836 123.995349 124.220620 A2 120.007996 120.004144 120.013066 120.066115 120.104263 A3 115.945498 116.068203 115.986037 115.720179 115.432771 A4 119.159472 118.795294 118.486110 118.316486 118.295413 A5 119.736636 120.066276 120.242899 120.284743 120.267777 A6 121.097333 121.083859 121.020429 120.964814 120.939818 A7 116.750823 116.756527 116.796144 116.826872 116.875159 A8 121.875337 121.911754 121.868870 121.767495 121.652485 A9 121.371025 121.331041 121.334963 121.405561 121.472290 A10 122.113058 122.098109 122.050999 122.019934 121.934509 A11 128.183897 128.204243 128.255209 128.308807 128.393988 A12 109.684664 109.679091 109.673394 109.647640 109.647040 A13 121.878735 121.903164 121.955477 121.990581 122.077984 A14 109.615939 109.616850 109.616828 109.657088 109.680256 A15 128.482187 128.463340 128.414133 128.340520 128.230649 A16 116.903215 116.880951 116.835131 116.800227 116.764508 A17 121.512961 121.504609 121.482630 121.435864 121.400644 A18 121.583763 121.612658 121.678245 121.758826 121.829228 A19 121.252736 121.268020 121.307480 121.343758 121.351311 A20 119.684169 119.556173 119.346846 119.109410 118.893548 A21 119.058876 119.174244 119.345184 119.546577 119.754978 A22 105.473136 105.490656 105.537258 105.613342 105.656748 A23 107.447234 107.443629 107.437302 107.427474 107.431457 A24 109.402840 109.383955 109.346704 109.302237 109.261443 A25 109.426618 109.421122 109.415214 109.378933 109.358457 A26 109.342560 109.357909 109.404934 109.450809 109.518275 A27 109.389794 109.386597 109.402389 109.424856 109.443755 A28 111.733399 111.748521 111.735441 111.756377 111.728362 A29 105.460853 105.471801 105.509511 105.548386 105.597979 D1 90.000055 99.000125 108.000150 117.000201 126.000062 D2 -90.921250 -78.342700 -66.308648 -55.513593 -45.989391 D3 -89.976739 -78.579196 -67.670073 -57.616388 -48.329004 D4 89.101956 104.077980 118.021128 129.869818 139.681544 D5 179.827452 -177.548645 -175.119741 -173.544117 -172.927333 D6 -0.775220 2.155366 4.825597 6.552758 7.165338 D7 0.761694 -0.233870 -0.857014 -1.083416 -0.994020 D8 -179.840978 179.470141 179.088325 179.013458 179.098652 D9 -179.696117 178.290602 176.314354 175.012532 174.491920 D10 1.058184 -1.250795 -3.428951 -4.802437 -5.361007 D11 -0.635689 1.009671 2.151820 2.699483 2.716933 D12 -179.881387 -178.531726 -177.591486 -177.115486 -177.135994 D13 -0.418295 -0.420948 -0.496192 -0.628031 -0.724564 D14 -178.692356 -178.686595 -178.677680 -178.670664 -178.732231 D15 -179.818881 179.873200 179.558157 179.275471 179.182944 D16 1.907058 1.607553 1.376669 1.232838 1.175276 D17 -0.070967 0.320653 0.606438 0.794340 0.794266 D18 -178.460189 -178.312756 -178.159250 -178.052808 -178.086103 D19 178.488256 178.873307 179.089985 179.163577 179.136333 D20 0.099034 0.239899 0.324297 0.316429 0.255964 D21 -172.380961 -172.538338 -172.821231 -173.181505 -173.412779 D22 9.171599 9.021992 8.815593 8.580607 8.382472 D23 0.222608 0.435108 0.636395 0.756437 0.862256 D24 -179.865937 179.956941 179.921035 179.950013 -179.985103 D25 178.284206 178.791025 179.152474 179.372212 179.520150 D26 -1.804340 -1.687141 -1.562886 -1.434212 -1.327209 D27 -9.328820 -9.397812 -9.316341 -9.066887 -8.765368 D28 172.418561 172.083883 172.020257 172.179751 172.442361 D29 0.127512 -1.084087 -1.985608 -2.465608 -2.578244 D30 179.377829 178.459027 177.757702 177.348566 177.273437 D31 -179.783875 179.394634 178.731255 178.343617 178.273027 D32 -0.533558 -1.062252 -1.525435 -1.842209 -1.875293 D33 14.854101 14.830592 14.623050 14.228848 13.806965 D34 -103.752241 -103.781631 -104.021226 -104.440142 -104.922400 D35 133.529966 133.497540 133.301984 132.909015 132.500717 D36 -14.794532 -14.686235 -14.424489 -14.027539 -13.639031 D37 103.850644 103.942770 104.182267 104.545697 104.924861 D38 -133.494106 -133.375415 -133.111682 -132.678122 -132.277836 16 17 18 19 20 Eigenvalues -- -0.260555 -0.262722 -0.264496 -0.265801 -0.266597 R1 1.209053 1.209882 1.210469 1.210916 1.211107 R2 1.482253 1.479052 1.476857 1.475310 1.474620 R3 1.110777 1.110763 1.110687 1.110664 1.110612 R4 1.408626 1.408969 1.409286 1.409500 1.409678 R5 1.395559 1.396346 1.396945 1.397391 1.397610 R6 1.372272 1.371956 1.371659 1.371493 1.371317 R7 1.083285 1.083307 1.083324 1.083317 1.083334 R8 1.389239 1.389310 1.389381 1.389403 1.389428 R9 1.373141 1.373297 1.373438 1.373522 1.373598 R10 1.378443 1.379280 1.379933 1.380433 1.380676 R11 1.367751 1.366784 1.366048 1.365428 1.365166 R12 1.397207 1.396186 1.395382 1.394795 1.394471 R13 1.081817 1.081822 1.081829 1.081840 1.081844 R14 1.082329 1.082307 1.082320 1.082325 1.082354 R15 1.435815 1.436320 1.436817 1.437076 1.437353 R16 1.432336 1.432028 1.431801 1.431669 1.431652 R17 1.094936 1.094828 1.094704 1.094634 1.094538 R18 1.089116 1.089213 1.089280 1.089347 1.089378 A1 124.461108 124.696859 124.912546 125.085140 125.202613 A2 120.163803 120.205672 120.245063 120.260930 120.274191 A3 115.161493 114.939617 114.746055 114.609140 114.511975 A4 118.333712 118.456063 118.576633 118.674202 118.740987 A5 120.291908 120.289249 120.308217 120.329322 120.341469 A6 120.919640 120.915838 120.910097 120.904001 120.895959 A7 116.909061 116.942179 116.973802 116.996375 117.019057 A8 121.538865 121.446844 121.367675 121.316265 121.271185 A9 121.552010 121.610940 121.658507 121.687323 121.709683 A10 121.888303 121.838317 121.795234 121.769845 121.743267 A11 128.450538 128.510536 128.559969 128.593828 128.622486 A12 109.635636 109.626173 109.620365 109.613829 109.613671 A13 122.117955 122.156614 122.187938 122.202217 122.220798 A14 109.715819 109.743003 109.769647 109.790485 109.805683 A15 128.155059 128.089283 128.031075 127.995907 127.961706 A16 116.751950 116.752013 116.755150 116.763959 116.766037 A17 121.350252 121.315985 121.280672 121.261193 121.238273 A18 121.893518 121.929107 121.962573 121.974150 121.995558 A19 121.363522 121.358971 121.355497 121.352701 121.351400 A20 118.685891 118.515559 118.370392 118.265300 118.194296 A21 119.950241 120.125033 120.273615 120.381589 120.454055 A22 105.727293 105.793732 105.842122 105.883994 105.911662 A23 107.438505 107.440879 107.448989 107.453200 107.459687 A24 109.210418 109.179566 109.149876 109.132557 109.117946 A25 109.340172 109.323480 109.305341 109.293439 109.281658 A26 109.550488 109.584982 109.607953 109.621081 109.632971 A27 109.466603 109.492198 109.511334 109.532986 109.534047 A28 111.735333 111.720790 111.718537 111.709066 111.715881 A29 105.642024 105.693733 105.732773 105.761384 105.783454 D1 135.000061 144.000048 153.000093 162.000062 171.000090 D2 -37.333997 -29.377919 -21.844275 -14.535193 -7.325144 D3 -39.675800 -31.421380 -23.421717 -15.558985 -7.777817 D4 147.990142 155.200653 161.733915 167.905760 173.896949 D5 -173.089280 -173.877730 -175.085250 -176.577434 -178.222832 D6 7.001422 6.191035 4.960401 3.491222 1.874770 D7 -0.805369 -0.542929 -0.273112 -0.062831 0.092779 D8 179.285333 179.525836 179.772539 180.005825 -179.809618 D9 174.612141 175.248759 176.229390 177.422600 178.728207 D10 -5.173673 -4.510904 -3.515024 -2.345536 -1.091050 D11 2.478683 2.035653 1.506769 0.965511 0.439483 D12 -177.307132 -177.724011 -178.237646 -178.802625 -179.379774 D13 -0.785022 -0.776490 -0.716354 -0.572377 -0.373185 D14 -178.749655 -178.762828 -178.724339 -178.660591 -178.544805 D15 179.124263 179.154624 179.237853 179.358694 179.528755 D16 1.159630 1.168287 1.229868 1.270480 1.357134 D17 0.773038 0.662718 0.516878 0.333018 0.132514 D18 -178.103559 -178.216424 -178.349492 -178.530389 -178.709567 D19 179.080744 178.989960 178.863298 178.746840 178.616138 D20 0.204147 0.110818 -0.003072 -0.116566 -0.225943 D21 -173.726597 -173.945610 -174.110565 -174.166770 -174.185927 D22 8.108221 7.870521 7.686817 7.558631 7.464676 D23 0.842045 0.784122 0.684725 0.549846 0.390451 D24 -179.896925 -179.823401 -179.767491 -179.748265 -179.738986 D25 179.497114 179.443675 179.330307 179.192716 179.008632 D26 -1.241856 -1.163848 -1.121910 -1.105395 -1.120805 D27 -8.407598 -8.022113 -7.659234 -7.354413 -7.090386 D28 172.802411 173.183558 173.558787 173.866015 174.152108 D29 -2.429551 -2.099485 -1.669249 -1.179939 -0.666187 D30 177.353593 177.656356 178.070352 178.583335 179.149020 D31 178.313747 178.512055 178.786293 179.120464 179.464308 D32 -1.903110 -1.732104 -1.474106 -1.116262 -0.720485 D33 13.282807 12.752695 12.279210 11.897512 11.577480 D34 -105.460975 -106.016636 -106.505824 -106.896057 -107.225929 D35 131.997815 131.490439 131.034456 130.674469 130.352922 D36 -13.140300 -12.662423 -12.254439 -11.938120 -11.682190 D37 105.384381 105.845729 106.235529 106.540793 106.789536 D38 -131.773882 -131.291521 -130.877063 -130.560879 -130.295179 21 22 23 24 25 Eigenvalues -- -0.266862 -0.266590 -0.265786 -0.264470 -0.262682 R1 1.211244 1.211142 1.210915 1.210485 1.209895 R2 1.474273 1.474538 1.475323 1.476717 1.478999 R3 1.110602 1.110634 1.110628 1.110741 1.110683 R4 1.409746 1.409724 1.409611 1.409432 1.409130 R5 1.397708 1.397624 1.397359 1.396997 1.396333 R6 1.371299 1.371339 1.371458 1.371651 1.371899 R7 1.083316 1.083312 1.083299 1.083290 1.083277 R8 1.389416 1.389390 1.389336 1.389266 1.389115 R9 1.373623 1.373573 1.373534 1.373340 1.373417 R10 1.380811 1.380716 1.380460 1.379971 1.379423 R11 1.364918 1.365046 1.365283 1.365825 1.366361 R12 1.394338 1.394459 1.394799 1.395339 1.396109 R13 1.081846 1.081838 1.081836 1.081822 1.081821 R14 1.082345 1.082338 1.082334 1.082308 1.082318 R15 1.437359 1.437353 1.437148 1.436963 1.436405 R16 1.431583 1.431595 1.431752 1.431793 1.432378 R17 1.094534 1.094519 1.094535 1.094558 1.094581 R18 1.089422 1.089445 1.089462 1.089490 1.089473 A1 125.232584 125.188891 125.075493 124.903823 124.688981 A2 120.267500 120.267511 120.257563 120.233646 120.200524 A3 114.499909 114.531220 114.620035 114.762897 114.948216 A4 118.748399 118.731203 118.672449 118.583920 118.469959 A5 120.363283 120.351999 120.338459 120.303117 120.307508 A6 120.888280 120.890663 120.890952 120.902807 120.884521 A7 117.023668 117.020155 117.002240 116.981962 116.948608 A8 121.267368 121.272756 121.318607 121.345996 121.488080 A9 121.708756 121.706738 121.678706 121.671523 121.562971 A10 121.746641 121.748250 121.775687 121.788618 121.865793 A11 128.625631 128.621432 128.588082 128.565459 128.469313 A12 109.609829 109.614319 109.621429 109.632013 109.649844 A13 122.212878 122.214024 122.193536 122.193038 122.123806 A14 109.813510 109.813807 109.809972 109.800050 109.790297 A15 127.961613 127.959388 127.982448 127.991420 128.067456 A16 116.773299 116.771632 116.771342 116.763955 116.769590 A17 121.239458 121.239766 121.256763 121.269240 121.320318 A18 121.987241 121.988376 121.971067 121.964783 121.906625 A19 121.354683 121.353085 121.357882 121.351039 121.375928 A20 118.170212 118.190836 118.264067 118.361304 118.526351 A21 120.475032 120.456074 120.378045 120.287634 120.097710 A22 105.934073 105.942536 105.946547 105.939450 105.931147 A23 107.463672 107.471170 107.480205 107.492729 107.507839 A24 109.119099 109.121849 109.134984 109.143518 109.172751 A25 109.278257 109.276777 109.281927 109.289507 109.308498 A26 109.635050 109.630628 109.615464 109.597307 109.548279 A27 109.542940 109.541801 109.536115 109.533536 109.514546 A28 111.703739 111.700964 111.695220 111.688211 111.693658 A29 105.795646 105.802861 105.797055 105.800292 105.759736 D1 179.999966 -171.000103 -162.000090 -153.000144 -144.000109 D2 -0.070542 7.157012 14.430255 21.780243 29.383908 D3 -0.030309 7.716272 15.501865 23.360690 31.357517 D4 179.899183 -174.126613 -168.067790 -161.858923 -155.258466 D5 -179.873770 178.467774 176.890546 175.438124 174.312401 D6 0.289704 -1.320343 -2.869963 -4.304084 -5.478385 D7 0.197121 0.320946 0.480655 0.690241 0.968078 D8 -179.639405 -179.467171 -179.279854 -179.051967 -178.822708 D9 -179.976526 -178.671208 -177.422676 -176.255566 -175.343160 D10 0.121802 1.353981 2.548560 3.689040 4.618395 D11 -0.048559 -0.554342 -1.072434 -1.597665 -2.120728 D12 -179.950231 179.470847 178.898802 178.346941 177.840827 D13 -0.136676 0.089194 0.276081 0.408816 0.446699 D14 -178.431305 -178.298530 -178.173313 -178.088221 -177.990380 D15 179.699076 179.876326 -179.964335 -179.849875 -179.762683 D16 1.404448 1.488602 1.586272 1.653088 1.800239 D17 -0.077716 -0.288395 -0.480159 -0.655833 -0.778693 D18 -178.910769 -179.083968 -179.217920 -179.330320 -179.333842 D19 178.508011 178.374414 178.233139 178.096522 177.922015 D20 -0.325042 -0.421159 -0.504622 -0.577965 -0.633135 D21 -174.108181 -174.024181 -173.934281 -173.861602 -173.810805 D22 7.431288 7.431268 7.465147 7.494728 7.598610 D23 0.225501 0.063452 -0.092433 -0.220438 -0.327838 D24 -179.760926 -179.766496 -179.767641 -179.713008 -179.662795 D25 178.832978 178.626249 178.400863 178.197032 177.945245 D26 -1.153449 -1.203700 -1.274345 -1.295538 -1.389713 D27 -6.903895 -6.755413 -6.662277 -6.579085 -6.604252 D28 174.348394 174.537042 174.692948 174.844258 174.950033 D29 -0.161217 0.349908 0.852047 1.322513 1.746948 D30 179.738207 -179.675846 -179.118587 -178.621037 -178.214010 D31 179.825100 -179.821516 -179.475247 -179.188723 -178.922297 D32 -0.275476 0.152729 0.554120 0.867726 1.116745 D33 11.372125 11.224982 11.153980 11.089832 11.180300 D34 -107.436663 -107.584308 -107.649587 -107.703900 -107.579630 D35 130.158591 130.013562 129.943778 129.887900 129.974824 D36 -11.534475 -11.444419 -11.422420 -11.403570 -11.524567 D37 106.942074 107.037304 107.071862 107.098120 106.993735 D38 -130.150599 -130.062463 -130.048690 -130.044700 -130.186625 26 27 28 29 30 Eigenvalues -- -0.260499 -0.258055 -0.255570 -0.253357 -0.251808 R1 1.209088 1.208057 1.206922 1.205697 1.204744 R2 1.482122 1.486222 1.491160 1.496217 1.500427 R3 1.110767 1.110839 1.110816 1.110797 1.110835 R4 1.408796 1.408356 1.407828 1.407161 1.406398 R5 1.395550 1.394533 1.393261 1.392053 1.391098 R6 1.372258 1.372641 1.373152 1.373636 1.374307 R7 1.083232 1.083182 1.083064 1.082897 1.082656 R8 1.389039 1.388912 1.388802 1.388649 1.388417 R9 1.372986 1.372771 1.372356 1.372178 1.371730 R10 1.378515 1.377505 1.376429 1.375334 1.374656 R11 1.367340 1.368418 1.369655 1.370937 1.372022 R12 1.397164 1.398429 1.399901 1.401356 1.402430 R13 1.081810 1.081799 1.081810 1.081800 1.081827 R14 1.082327 1.082391 1.082464 1.082640 1.082837 R15 1.436027 1.435370 1.434787 1.433911 1.433528 R16 1.432423 1.432805 1.433261 1.433502 1.434006 R17 1.094676 1.094778 1.094882 1.095109 1.095198 R18 1.089493 1.089479 1.089391 1.089355 1.089206 A1 124.434466 124.191880 123.963057 123.816245 123.816451 A2 120.149832 120.090411 120.040082 120.018543 120.001648 A3 115.199064 115.473278 115.777217 116.025898 116.140611 A4 118.363986 118.294405 118.331899 118.511309 118.829256 A5 120.282603 120.303180 120.302948 120.259032 120.052672 A6 120.901755 120.906757 120.937171 120.992978 121.067098 A7 116.919556 116.887933 116.853012 116.808150 116.775353 A8 121.536301 121.653846 121.768633 121.858934 121.918792 A9 121.543862 121.458018 121.378115 121.332216 121.303592 A10 121.893630 121.952102 122.007524 122.066837 122.092279 A11 128.430212 128.354587 128.277899 128.214266 128.167758 A12 109.660796 109.676198 109.694751 109.696043 109.714365 A13 122.105106 122.050227 121.987050 121.928634 121.890695 A14 109.767742 109.744803 109.714524 109.685471 109.662390 A15 128.106347 128.180678 128.270620 128.356302 128.416680 A16 116.772482 116.787645 116.821877 116.859713 116.901805 A17 121.335326 121.389085 121.405178 121.477026 121.473030 A18 121.886835 121.816223 121.765432 121.656554 121.621378 A19 121.362470 121.362092 121.341666 121.311908 121.264696 A20 118.687228 118.888320 119.120080 119.341523 119.565903 A21 119.950302 119.749568 119.538212 119.346569 119.169057 A22 105.907124 105.871688 105.815349 105.742963 105.660421 A23 107.515833 107.530321 107.530047 107.536230 107.520276 A24 109.209039 109.247098 109.298842 109.339227 109.377940 A25 109.324108 109.348679 109.372432 109.408251 109.422358 A26 109.518656 109.475168 109.412196 109.374640 109.330959 A27 109.501420 109.475614 109.448767 109.425882 109.398878 A28 111.677681 111.670961 111.685237 111.664387 111.696383 A29 105.767112 105.738951 105.703360 105.656158 105.608362 D1 -135.000176 -126.000192 -117.000111 -108.000218 -99.000130 D2 37.358449 45.997212 55.563045 66.466483 78.431282 D3 39.637573 48.304148 57.599673 67.697383 78.656050 D4 -148.003803 -139.698448 -129.837171 -117.835915 -103.912539 D5 173.545893 173.408201 174.054956 175.710663 178.085192 D6 -6.264237 -6.430165 -5.769303 -3.988826 -1.374124 D7 1.236540 1.461150 1.540963 1.286217 0.680793 D8 -178.573590 -178.377216 -178.283297 -178.413272 -178.778523 D9 -174.719701 -174.605345 -175.173986 -176.543175 -178.483614 D10 5.284435 5.446150 4.901397 3.453737 1.301073 D11 -2.557301 -2.819410 -2.806901 -2.215655 -1.110709 D12 177.446835 177.232085 177.268483 177.781258 178.673978 D13 0.438693 0.359019 0.246199 0.124509 0.059502 D14 -177.982527 -177.975107 -177.961228 -177.951093 -177.904381 D15 -179.751192 -179.802277 -179.928806 179.825693 179.522380 D16 1.827587 1.863598 1.863767 1.750091 1.558497 D17 -0.874003 -0.906886 -0.848525 -0.667399 -0.401722 D18 -179.340027 -179.250825 -179.078558 -178.843319 -178.559239 D19 177.812720 177.705811 177.656918 177.726729 177.897910 D20 -0.653303 -0.638128 -0.573114 -0.449191 -0.259607 D21 -173.758192 -173.706194 -173.613516 -173.492624 -173.395786 D22 7.665190 7.794896 8.000944 8.239446 8.436529 D23 -0.387946 -0.383468 -0.347459 -0.207081 -0.004193 D24 -179.561300 -179.434565 -179.367157 -179.279854 -179.307212 D25 177.777365 177.633504 177.530073 177.602567 177.781186 D26 -1.395989 -1.417593 -1.489625 -1.470207 -1.521834 D27 -6.640365 -6.798335 -7.109515 -7.544906 -8.039427 D28 175.011016 174.987370 174.802701 174.429362 173.957250 D29 2.068334 2.210024 2.140459 1.621510 0.745822 D30 -177.935854 -177.841907 -177.935235 -178.375402 -179.039703 D31 -178.763224 -178.743242 -178.843641 -179.307503 180.047732 D32 1.232588 1.204827 1.080666 0.695585 0.262207 D33 11.255988 11.493154 11.927666 12.507912 13.117794 D34 -107.493133 -107.233297 -106.751957 -106.152665 -105.502809 D35 130.048036 130.276256 130.691655 131.267914 131.844129 D36 -11.617003 -11.847891 -12.248365 -12.760743 -13.265085 D37 106.932949 106.731892 106.358356 105.877062 105.385742 D38 -130.295084 -130.549433 -130.963304 -131.509420 -132.006510 31 32 33 34 35 Eigenvalues -- -0.251264 -0.251833 -0.253357 -0.255547 -0.258093 R1 1.204340 1.204670 1.205597 1.206800 1.208058 R2 1.501853 1.500480 1.496540 1.491783 1.486759 R3 1.110788 1.110800 1.110640 1.110572 1.110427 R4 1.405896 1.405809 1.406384 1.407184 1.408201 R5 1.391033 1.391601 1.392603 1.393421 1.394083 R6 1.374632 1.374747 1.374086 1.373302 1.372179 R7 1.082429 1.082246 1.082116 1.082014 1.081916 R8 1.388117 1.388011 1.388262 1.388990 1.389952 R9 1.371852 1.371711 1.372188 1.372056 1.372184 R10 1.374530 1.375017 1.375654 1.376235 1.376670 R11 1.372448 1.372074 1.371013 1.369622 1.368145 R12 1.402705 1.402174 1.401286 1.400469 1.399790 R13 1.081825 1.081823 1.081792 1.081756 1.081719 R14 1.083133 1.083423 1.083691 1.083854 1.083958 R15 1.433187 1.433684 1.434148 1.435118 1.435836 R16 1.433850 1.433821 1.433137 1.432783 1.432210 R17 1.095369 1.095276 1.095223 1.094949 1.094710 R18 1.089202 1.089165 1.089305 1.089380 1.089562 A1 123.990142 124.221747 124.381573 124.512995 124.594855 A2 120.023934 120.028753 120.063788 120.093263 120.156572 A3 115.985919 115.710660 115.440530 115.210076 115.032831 A4 119.151303 119.438505 119.633850 119.738101 119.791205 A5 119.748440 119.373911 119.106900 118.975616 118.936927 A6 121.091338 121.061113 120.985332 120.935369 120.911404 A7 116.758428 116.773946 116.784280 116.789702 116.773844 A8 121.856398 121.737341 121.528220 121.332360 121.109874 A9 121.379595 121.478888 121.674816 121.863217 122.101500 A10 122.114602 122.090762 122.087651 122.058400 122.048671 A11 128.154466 128.178497 128.219583 128.277412 128.331595 A12 109.704622 109.706750 109.673290 109.649666 109.609701 A13 121.873169 121.898518 121.934252 121.998646 122.060191 A14 109.659077 109.677299 109.709104 109.742497 109.773373 A15 128.443714 128.408111 128.349565 128.256323 128.165926 A16 116.913082 116.883735 116.816183 116.732989 116.649652 A17 121.514852 121.487667 121.499165 121.476746 121.457946 A18 121.571093 121.628506 121.682623 121.784757 121.883914 A19 121.247260 121.261071 121.313590 121.367152 121.419664 A20 119.690313 119.725271 119.652885 119.544596 119.422608 A21 119.060595 119.009356 119.027473 119.081243 119.150531 A22 105.606951 105.605050 105.662242 105.750930 105.862089 A23 107.519071 107.505769 107.519081 107.514942 107.527404 A24 109.389351 109.369788 109.327661 109.280758 109.236821 A25 109.435003 109.419229 109.395462 109.365228 109.333405 A26 109.337011 109.362351 109.428319 109.479413 109.536606 A27 109.394899 109.393640 109.417595 109.431911 109.458174 A28 111.672303 111.695494 111.659980 111.674996 111.655774 A29 105.583193 105.607784 105.672321 105.776081 105.891480 D1 -89.999836 -80.999851 -71.999775 -62.999855 -53.999852 D2 91.074534 103.044171 113.951223 123.736273 132.828655 D3 90.028134 101.274351 111.896640 121.941609 131.352638 D4 -88.897496 -74.681627 -62.152361 -51.322263 -41.818854 D5 -179.223914 -177.230612 -176.100232 -175.814636 -175.941615 D6 1.624418 3.893895 5.174744 5.556120 5.428472 D7 -0.313174 -1.344716 -2.165597 -2.685524 -2.907610 D8 -179.464842 179.779791 179.109379 178.685231 178.462477 D9 179.466905 178.098118 177.496059 177.503568 177.751704 D10 -1.030085 -2.663873 -3.407725 -3.468530 -3.232641 D11 0.562595 2.209604 3.529994 4.322971 4.659219 D12 -179.934396 -178.552387 -177.373790 -176.649126 -176.325126 D13 0.027961 0.069359 0.062411 0.108712 0.130434 D14 -177.907606 -177.959244 -178.160745 -178.356508 -178.593305 D15 179.183965 178.947970 178.785426 178.730120 178.745675 D16 1.248397 0.919366 0.562270 0.264900 0.021936 D17 0.017179 0.391948 0.768861 0.952299 1.033605 D18 -178.340350 -178.264497 -178.338835 -178.513223 -178.726351 D19 178.292958 178.745943 179.286426 179.673012 179.970848 D20 -0.064571 0.089497 0.178731 0.207489 0.210892 D21 -173.367389 -173.465028 -173.652386 -173.914997 -174.258393 D22 8.489838 8.308995 7.946294 7.466139 6.889949 D23 0.211355 0.405057 0.491312 0.553922 0.572802 D24 -179.435130 -179.703611 179.981394 179.714720 179.531992 D25 178.236395 178.790535 179.420153 179.913279 -179.714508 D26 -1.410091 -1.318133 -1.089764 -0.925924 -0.755318 D27 -8.394771 -8.448257 -8.216932 -7.774051 -7.197724 D28 173.386149 173.007420 172.748671 172.803181 173.061025 D29 -0.496034 -1.681943 -2.601705 -3.144568 -3.368621 D30 179.997891 179.074708 178.296550 177.823126 177.613105 D31 179.150239 178.426889 177.909217 177.697418 177.676974 D32 -0.355836 -0.816459 -1.192527 -1.334888 -1.341300 D33 13.504665 13.442802 12.991422 12.253249 11.327552 D34 -105.128775 -105.202503 -105.717090 -106.488049 -107.464938 D35 132.232544 132.152803 131.724576 130.984429 130.079685 D36 -13.540953 -13.390481 -12.884541 -12.128549 -11.198872 D37 105.126153 105.259610 105.759241 106.484991 107.400899 D38 -132.294606 -132.116934 -131.603468 -130.816858 -129.870810 36 37 38 39 40 Eigenvalues -- -0.260706 -0.263138 -0.265195 -0.266722 -0.267682 R1 1.209268 1.210177 1.210949 1.211404 1.211702 R2 1.482107 1.478423 1.475530 1.473701 1.472598 R3 1.110253 1.110185 1.110052 1.110002 1.109951 R4 1.409204 1.410068 1.410795 1.411271 1.411585 R5 1.394500 1.394737 1.394869 1.394916 1.394947 R6 1.370997 1.369901 1.368923 1.368224 1.367747 R7 1.081844 1.081780 1.081742 1.081714 1.081704 R8 1.391128 1.392219 1.393266 1.394045 1.394620 R9 1.372130 1.372109 1.372068 1.372051 1.372106 R10 1.376891 1.376989 1.376982 1.376934 1.376864 R11 1.366666 1.365463 1.364422 1.363733 1.363361 R12 1.399351 1.399061 1.398909 1.398822 1.398805 R13 1.081682 1.081646 1.081619 1.081601 1.081590 R14 1.084012 1.084037 1.084055 1.084062 1.084069 R15 1.436646 1.437099 1.437585 1.437806 1.437986 R16 1.431764 1.431272 1.430910 1.430584 1.430328 R17 1.094388 1.094155 1.093933 1.093861 1.093906 R18 1.089726 1.089947 1.090070 1.090107 1.089992 A1 124.667775 124.758397 124.854266 124.950544 125.018668 A2 120.228190 120.299562 120.363972 120.410495 120.437771 A3 114.897037 114.776507 114.672931 114.585430 114.528848 A4 119.807341 119.821192 119.853782 119.892472 119.924595 A5 118.966527 119.011739 119.045004 119.056823 119.062789 A6 120.915049 120.936931 120.960295 120.984605 120.995705 A7 116.752092 116.721772 116.697145 116.675302 116.662633 A8 120.901585 120.706261 120.542967 120.419280 120.343336 A9 122.332836 122.561055 122.752171 122.901122 122.992407 A10 122.041176 122.045120 122.053631 122.063620 122.074502 A11 128.380966 128.420559 128.451933 128.477950 128.496849 A12 109.571133 109.529622 109.490488 109.453438 109.420955 A13 122.117520 122.166615 122.200583 122.223956 122.233433 A14 109.800273 109.818098 109.831888 109.836170 109.831403 A15 128.082181 128.015286 127.967503 127.939302 127.932331 A16 116.577813 116.514117 116.466355 116.431398 116.409933 A17 121.451283 121.444354 121.445390 121.444265 121.450776 A18 121.961425 122.033191 122.082456 122.121471 122.138598 A19 121.465604 121.511189 121.553304 121.587640 121.615036 A20 119.307494 119.206470 119.127314 119.069166 119.032786 A21 119.220365 119.277182 119.316068 119.341703 119.351933 A22 105.978551 106.084399 106.160219 106.194636 106.182603 A23 107.534216 107.545973 107.546571 107.538949 107.518195 A24 109.189802 109.164445 109.135499 109.122402 109.108575 A25 109.298488 109.270839 109.244244 109.229384 109.219663 A26 109.583951 109.621690 109.648939 109.665483 109.676588 A27 109.483172 109.512083 109.538208 109.558720 109.572912 A28 111.658344 111.633913 111.635046 111.633061 111.650388 A29 106.014561 106.125088 106.206756 106.245688 106.236405 D1 -44.999927 -35.999872 -26.999899 -17.999907 -8.999943 D2 141.345237 149.459075 157.273023 164.927120 172.480837 D3 140.240511 148.685153 156.798456 164.664127 172.396872 D4 -33.414326 -25.855900 -18.928622 -12.408846 -6.122347 D5 -176.386613 -176.999568 -177.726624 -178.438666 -179.155321 D6 4.918878 4.171828 3.256466 2.293680 1.294473 D7 -2.857837 -2.565686 -2.082992 -1.423216 -0.665271 D8 178.447654 178.605711 178.900098 179.309130 179.784523 D9 178.145116 178.557259 178.991927 179.350922 179.673735 D10 -2.792358 -2.275107 -1.675073 -1.096387 -0.507559 D11 4.562853 4.079075 3.313646 2.310949 1.170890 D12 -176.374621 -176.753292 -177.353353 -178.136360 -179.010404 D13 0.146299 0.154071 0.137878 0.071050 -0.009474 D14 -178.808355 -178.971757 -179.060583 -179.027242 -178.889771 D15 178.820571 178.959075 179.131138 179.318873 179.527715 D16 -0.134082 -0.166753 -0.067323 0.220581 0.647418 D17 1.000439 0.872169 0.681559 0.466855 0.214670 D18 -178.945728 -179.133660 -179.263900 -179.278347 -179.218070 D19 -179.869238 -179.854518 -179.984300 179.718227 179.285491 D20 0.184595 0.139652 0.070241 -0.026975 -0.147248 D21 -174.671170 -175.101727 -175.423672 -175.552890 -175.379376 D22 6.269259 5.684473 5.296965 5.257529 5.626644 D23 0.558291 0.506388 0.436261 0.340862 0.249170 D24 179.459332 179.476414 179.577686 179.737507 179.952609 D25 -179.506057 -179.486650 -179.628819 -179.963045 179.572617 D26 -0.605016 -0.516624 -0.487394 -0.566399 -0.723944 D27 -6.532264 -5.876191 -5.379690 -5.187968 -5.367348 D28 173.525661 174.117545 174.678851 175.085345 175.241012 D29 -3.290191 -2.937287 -2.397469 -1.703883 -0.928442 D30 177.646485 177.895655 178.270761 178.744617 179.253417 D31 177.814830 178.099256 178.467037 178.903907 179.370335 D32 -1.248494 -1.067802 -0.864733 -0.647594 -0.447807 D33 10.286139 9.278049 8.549061 8.335309 8.739122 D34 -108.540825 -109.586689 -110.332563 -110.554485 -110.144462 D35 129.052753 128.070663 127.358529 127.156708 127.560236 D36 -10.171812 -9.189726 -8.501546 -8.345184 -8.819725 D37 108.401813 109.381230 110.050190 110.195623 109.698664 D38 -128.819729 -127.827337 -127.122139 -126.954953 -127.413737 41 Eigenvalues -- -0.268014 R1 1.211776 R2 1.472294 R3 1.109944 R4 1.411661 R5 1.394973 R6 1.367601 R7 1.081701 R8 1.394833 R9 1.372219 R10 1.376875 R11 1.363263 R12 1.398761 R13 1.081589 R14 1.084069 R15 1.437955 R16 1.430176 R17 1.094041 R18 1.089847 A1 125.043582 A2 120.448997 A3 114.507408 A4 119.933889 A5 119.061573 A6 121.004537 A7 116.655641 A8 120.315417 A9 123.028788 A10 122.077025 A11 128.512246 A12 109.398633 A13 122.237629 A14 109.822162 A15 127.932436 A16 116.402633 A17 121.447839 A18 122.149521 A19 121.622218 A20 119.017897 A21 119.359803 A22 106.145340 A23 107.495237 A24 109.104244 A25 109.222853 A26 109.682522 A27 109.579399 A28 111.660711 A29 106.192167 D1 -0.000029 D2 179.985114 D3 -179.958031 D4 0.027112 D5 -179.852955 D6 0.285486 D7 0.162197 D8 -179.699362 D9 179.961687 D10 0.066245 D11 -0.053334 D12 -179.948776 D13 -0.112102 D14 -178.707825 D15 179.745352 D16 1.149628 D17 -0.051768 D18 -179.112165 D19 178.783324 D20 -0.277073 D21 -175.093190 D22 6.168293 D23 0.161026 D24 -179.810471 D25 179.040312 D26 -0.931185 D27 -5.704908 D28 175.302732 D29 -0.108099 D30 179.786995 D31 179.863181 D32 -0.241726 D33 9.405810 D34 -109.469391 D35 128.223310 D36 -9.562192 D37 108.941015 D38 -128.150364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034636 0.551128 0.097943 2 6 0 -0.006793 0.123686 1.231486 3 6 0 1.203476 0.007934 2.061846 4 6 0 2.453487 0.412172 1.545268 5 6 0 3.533441 0.272549 2.372634 6 6 0 3.415522 -0.240200 3.664432 7 6 0 2.206201 -0.637222 4.189504 8 6 0 1.091681 -0.503162 3.354995 9 1 0 0.115972 -0.804592 3.718779 10 1 0 2.128998 -1.030337 5.194161 11 8 0 4.636455 -0.250851 4.270812 12 6 0 5.584577 0.152669 3.267840 13 8 0 4.842553 0.606616 2.132614 14 1 0 6.197285 -0.709091 2.986976 15 1 0 6.192825 0.969055 3.656831 16 1 0 2.526610 0.811501 0.542638 17 1 0 -0.939297 -0.218876 1.726525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211776 0.000000 3 C 2.384302 1.472294 0.000000 4 C 2.881807 2.496930 1.411661 0.000000 5 C 4.240637 3.722585 2.365449 1.367601 0.000000 6 C 5.024902 4.214722 2.742809 2.417014 1.394833 7 C 4.813979 3.771763 2.438977 2.855584 2.426987 8 C 3.603957 2.471613 1.394973 2.442839 2.743894 9 H 3.869252 2.657705 2.142029 3.415938 3.827719 10 H 5.757932 4.647167 3.427242 3.937072 3.410423 11 O 6.314673 5.562151 4.090457 3.554369 2.256915 12 C 6.463944 5.950714 4.546362 3.583060 2.241187 13 O 5.284879 4.955947 3.688673 2.467878 1.372219 14 H 6.983660 6.501219 5.129144 4.165547 2.904668 15 H 7.184819 6.710605 5.325536 4.330297 3.034239 16 H 2.612572 2.713989 2.168962 1.081701 2.157096 17 H 2.015836 1.109944 2.180679 3.455728 4.545805 6 7 8 9 10 6 C 0.000000 7 C 1.376875 0.000000 8 C 2.359055 1.398761 0.000000 9 H 3.347913 2.149105 1.084069 0.000000 10 H 2.149309 1.081589 2.176343 2.505990 0.000000 11 O 1.363263 2.462118 3.669850 4.587606 2.783435 12 C 2.239738 3.589821 4.541345 5.570038 4.129314 13 O 2.258313 3.567671 4.098154 5.181505 4.406366 14 H 2.901208 4.168931 5.122991 6.125930 4.639592 15 H 3.029153 4.330940 5.317913 6.330703 4.782848 16 H 3.412013 3.937142 3.420046 4.302418 5.018677 17 H 4.766591 4.016894 2.618703 2.329320 4.700788 11 12 13 14 15 11 O 0.000000 12 C 1.437955 0.000000 13 O 2.312923 1.430176 0.000000 14 H 2.072295 1.094041 2.072756 0.000000 15 H 2.070611 1.089847 2.068292 1.806904 0.000000 16 H 4.413537 4.148728 2.816664 4.664852 4.812915 17 H 6.128901 6.713764 5.854583 7.263598 7.483611 16 17 16 H 0.000000 17 H 3.804705 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8832335 0.7501335 0.5978189 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19480 -19.18912 -19.11899 -10.31120 -10.26213 Alpha occ. eigenvalues -- -10.25957 -10.25565 -10.20194 -10.20055 -10.19743 Alpha occ. eigenvalues -- -10.19623 -1.15389 -1.06288 -1.04866 -0.88904 Alpha occ. eigenvalues -- -0.79573 -0.78137 -0.71385 -0.66205 -0.64975 Alpha occ. eigenvalues -- -0.60078 -0.55162 -0.54657 -0.54175 -0.51145 Alpha occ. eigenvalues -- -0.46855 -0.46459 -0.45779 -0.42803 -0.42754 Alpha occ. eigenvalues -- -0.41520 -0.40949 -0.40003 -0.39386 -0.37615 Alpha occ. eigenvalues -- -0.33624 -0.27320 -0.26452 -0.23738 Alpha virt. eigenvalues -- -0.07146 -0.02840 -0.00223 0.00631 0.01803 Alpha virt. eigenvalues -- 0.02018 0.02373 0.03265 0.03332 0.04485 Alpha virt. eigenvalues -- 0.05807 0.06113 0.06331 0.07951 0.08225 Alpha virt. eigenvalues -- 0.09918 0.10127 0.10893 0.11238 0.11787 Alpha virt. eigenvalues -- 0.12157 0.13587 0.13675 0.13946 0.14845 Alpha virt. eigenvalues -- 0.15097 0.15651 0.15788 0.17039 0.17945 Alpha virt. eigenvalues -- 0.18009 0.18573 0.19462 0.19690 0.20043 Alpha virt. eigenvalues -- 0.20795 0.21177 0.22002 0.22890 0.23399 Alpha virt. eigenvalues -- 0.24005 0.24335 0.26042 0.26408 0.27236 Alpha virt. eigenvalues -- 0.27493 0.27846 0.28057 0.28799 0.29775 Alpha virt. eigenvalues -- 0.30647 0.31150 0.31229 0.32454 0.33687 Alpha virt. eigenvalues -- 0.34394 0.34859 0.35751 0.38320 0.39960 Alpha virt. eigenvalues -- 0.40938 0.42945 0.43295 0.45416 0.45698 Alpha virt. eigenvalues -- 0.47868 0.48100 0.49001 0.49846 0.51228 Alpha virt. eigenvalues -- 0.52597 0.53854 0.53940 0.56929 0.57530 Alpha virt. eigenvalues -- 0.58481 0.58908 0.60144 0.61308 0.61963 Alpha virt. eigenvalues -- 0.62327 0.62897 0.65079 0.66004 0.67083 Alpha virt. eigenvalues -- 0.67640 0.68478 0.69129 0.69753 0.71341 Alpha virt. eigenvalues -- 0.73209 0.74812 0.75557 0.76713 0.77286 Alpha virt. eigenvalues -- 0.78382 0.79167 0.79758 0.81492 0.82448 Alpha virt. eigenvalues -- 0.83780 0.86499 0.87203 0.87563 0.90033 Alpha virt. eigenvalues -- 0.91035 0.92508 0.93876 0.95341 0.96773 Alpha virt. eigenvalues -- 0.98400 1.00304 1.03862 1.04706 1.05292 Alpha virt. eigenvalues -- 1.07738 1.09457 1.09684 1.11701 1.13985 Alpha virt. eigenvalues -- 1.14384 1.14998 1.16744 1.18286 1.18644 Alpha virt. eigenvalues -- 1.19512 1.20282 1.22055 1.22223 1.24900 Alpha virt. eigenvalues -- 1.25993 1.29608 1.31073 1.31909 1.33387 Alpha virt. eigenvalues -- 1.34263 1.35838 1.39258 1.42277 1.44978 Alpha virt. eigenvalues -- 1.46393 1.47624 1.48649 1.53605 1.55782 Alpha virt. eigenvalues -- 1.56257 1.57216 1.60680 1.61304 1.63483 Alpha virt. eigenvalues -- 1.69868 1.70438 1.72421 1.73469 1.74876 Alpha virt. eigenvalues -- 1.75604 1.79575 1.79965 1.82921 1.85451 Alpha virt. eigenvalues -- 1.87822 1.93573 1.95920 1.96194 2.00194 Alpha virt. eigenvalues -- 2.01902 2.07440 2.08543 2.14352 2.16768 Alpha virt. eigenvalues -- 2.18198 2.19395 2.22246 2.22765 2.33926 Alpha virt. eigenvalues -- 2.35615 2.40408 2.40980 2.46104 2.51158 Alpha virt. eigenvalues -- 2.51896 2.55188 2.57788 2.59488 2.61597 Alpha virt. eigenvalues -- 2.62672 2.65913 2.67954 2.70985 2.72210 Alpha virt. eigenvalues -- 2.73112 2.74151 2.84446 2.84802 2.87326 Alpha virt. eigenvalues -- 2.88733 2.90597 2.91352 2.94130 3.04413 Alpha virt. eigenvalues -- 3.06624 3.09370 3.10005 3.13179 3.14459 Alpha virt. eigenvalues -- 3.17390 3.21845 3.23202 3.24286 3.27242 Alpha virt. eigenvalues -- 3.29153 3.30488 3.32705 3.33316 3.34282 Alpha virt. eigenvalues -- 3.35618 3.35894 3.38814 3.39506 3.40529 Alpha virt. eigenvalues -- 3.43137 3.46395 3.47089 3.48523 3.54656 Alpha virt. eigenvalues -- 3.56182 3.56635 3.57449 3.58185 3.58853 Alpha virt. eigenvalues -- 3.61543 3.64425 3.65290 3.67108 3.67578 Alpha virt. eigenvalues -- 3.70790 3.76392 3.77325 3.78567 3.83974 Alpha virt. eigenvalues -- 3.86199 3.91665 3.92622 3.96912 4.00351 Alpha virt. eigenvalues -- 4.02273 4.04180 4.06943 4.10926 4.15131 Alpha virt. eigenvalues -- 4.16685 4.18315 4.41455 4.48614 4.65344 Alpha virt. eigenvalues -- 4.75963 4.86224 5.00064 5.03595 5.04595 Alpha virt. eigenvalues -- 5.23858 5.27165 5.39811 5.55294 5.69244 Alpha virt. eigenvalues -- 5.93687 6.04796 6.79496 6.86741 6.92459 Alpha virt. eigenvalues -- 6.95325 6.98171 7.01547 7.06907 7.08249 Alpha virt. eigenvalues -- 7.10519 7.22018 7.25009 7.28437 7.33997 Alpha virt. eigenvalues -- 7.42457 7.51610 23.69112 23.93886 23.98052 Alpha virt. eigenvalues -- 24.05670 24.08500 24.13376 24.16677 24.22465 Alpha virt. eigenvalues -- 49.99620 50.00639 50.04105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.157235 0.434023 -0.078837 -0.075417 -0.008429 0.007182 2 C 0.434023 5.474865 -0.207507 0.151116 -0.055338 -0.117608 3 C -0.078837 -0.207507 7.278804 1.142862 -0.664345 -1.688019 4 C -0.075417 0.151116 1.142862 6.069375 0.320777 -0.925170 5 C -0.008429 -0.055338 -0.664345 0.320777 7.414107 0.055424 6 C 0.007182 -0.117608 -1.688019 -0.925170 0.055424 8.597571 7 C -0.002682 0.277231 1.384009 0.707033 -2.279594 -2.044178 8 C 0.043845 -0.472115 -1.274895 -1.169789 0.527989 1.139432 9 H 0.000401 -0.006939 -0.084562 -0.001845 -0.001144 0.028061 10 H -0.000004 0.004572 0.009083 -0.003113 -0.016962 -0.032446 11 O -0.000074 -0.007934 -0.055032 -0.013854 0.296651 0.372261 12 C 0.000052 -0.008176 -0.048700 -0.035074 0.015598 -0.086695 13 O 0.000389 0.002951 -0.044738 -0.249747 0.158167 0.085801 14 H 0.000002 0.000705 0.006496 0.006947 -0.014289 0.010804 15 H 0.000001 -0.000659 -0.005134 -0.000845 0.023157 -0.011101 16 H 0.004309 -0.028241 0.011179 0.380749 -0.028643 -0.015641 17 H -0.068012 0.398123 -0.248716 -0.068566 -0.001056 0.021585 7 8 9 10 11 12 1 O -0.002682 0.043845 0.000401 -0.000004 -0.000074 0.000052 2 C 0.277231 -0.472115 -0.006939 0.004572 -0.007934 -0.008176 3 C 1.384009 -1.274895 -0.084562 0.009083 -0.055032 -0.048700 4 C 0.707033 -1.169789 -0.001845 -0.003113 -0.013854 -0.035074 5 C -2.279594 0.527989 -0.001144 -0.016962 0.296651 0.015598 6 C -2.044178 1.139432 0.028061 -0.032446 0.372261 -0.086695 7 C 10.634954 -1.725103 -0.030002 0.426801 -0.781012 -0.260090 8 C -1.725103 8.691421 0.425352 -0.043635 0.054720 0.119690 9 H -0.030002 0.425352 0.572302 -0.005077 -0.000454 0.000359 10 H 0.426801 -0.043635 -0.005077 0.558169 -0.000954 0.000309 11 O -0.781012 0.054720 -0.000454 -0.000954 8.446695 0.277425 12 C -0.260090 0.119690 0.000359 0.000309 0.277425 4.752510 13 O -0.006838 0.002146 0.000221 0.000041 -0.016134 0.222149 14 H 0.035279 -0.006038 -0.000000 -0.000009 -0.061153 0.404937 15 H -0.025755 0.005041 -0.000001 0.000004 -0.044365 0.444951 16 H -0.022026 0.047529 -0.000324 0.000089 0.000264 0.004159 17 H 0.033312 0.191349 0.008862 0.000064 -0.000022 0.000185 13 14 15 16 17 1 O 0.000389 0.000002 0.000001 0.004309 -0.068012 2 C 0.002951 0.000705 -0.000659 -0.028241 0.398123 3 C -0.044738 0.006496 -0.005134 0.011179 -0.248716 4 C -0.249747 0.006947 -0.000845 0.380749 -0.068566 5 C 0.158167 -0.014289 0.023157 -0.028643 -0.001056 6 C 0.085801 0.010804 -0.011101 -0.015641 0.021585 7 C -0.006838 0.035279 -0.025755 -0.022026 0.033312 8 C 0.002146 -0.006038 0.005041 0.047529 0.191349 9 H 0.000221 -0.000000 -0.000001 -0.000324 0.008862 10 H 0.000041 -0.000009 0.000004 0.000089 0.000064 11 O -0.016134 -0.061153 -0.044365 0.000264 -0.000022 12 C 0.222149 0.404937 0.444951 0.004159 0.000185 13 O 8.419738 -0.058374 -0.049274 -0.003002 0.000028 14 H -0.058374 0.610639 -0.065200 0.000007 0.000000 15 H -0.049274 -0.065200 0.595972 -0.000013 0.000000 16 H -0.003002 0.000007 -0.000013 0.515836 0.000273 17 H 0.000028 0.000000 0.000000 0.000273 0.654213 Mulliken charges: 1 1 O -0.413984 2 C 0.160929 3 C 0.568050 4 C -0.235440 5 C 0.257929 6 C 0.602736 7 C -0.321337 8 C -0.556939 9 H 0.094788 10 H 0.103067 11 O -0.467028 12 C 0.196411 13 O -0.463523 14 H 0.129248 15 H 0.133221 16 H 0.133494 17 H 0.078378 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.413984 2 C 0.239307 3 C 0.568050 4 C -0.101946 5 C 0.257929 6 C 0.602736 7 C -0.218270 8 C -0.462151 11 O -0.467028 12 C 0.458880 13 O -0.463523 Electronic spatial extent (au): = 5570.1313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4252 Y= -1.1051 Z= 3.3298 Tot= 4.2650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2168 YY= -63.8152 ZZ= -54.1086 XY= 0.4894 XZ= 7.4473 YZ= -1.1917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.8301 YY= -9.7684 ZZ= -0.0617 XY= 0.4894 XZ= 7.4473 YZ= -1.1917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -359.5080 YYY= -4.8259 ZZZ= -459.4986 XYY= -163.9527 XXY= -0.8175 XXZ= -98.0234 XZZ= -145.2818 YZZ= -8.6075 YYZ= -162.3649 XYZ= 4.8723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3087.8084 YYYY= -142.3252 ZZZZ= -3100.9476 XXXY= -20.7666 XXXZ= -1039.9597 YYYX= -29.0754 YYYZ= 69.0213 ZZZX= -1502.2197 ZZZY= 22.2875 XXYY= -683.9610 XXZZ= -1042.4654 YYZZ= -549.8608 XXYZ= 61.3840 YYXZ= -498.5496 ZZXY= 18.8484 N-N= 5.737663287151D+02 E-N=-2.396258867448D+03 KE= 5.322712520485D+02 B after Tr= -0.098941 -1.037372 0.195974 Rot= 0.980645 0.179751 -0.002485 0.077585 Ang= 22.58 deg. Final structure in terms of initial Z-matrix: O C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 O,6,B10,5,A9,4,D8,0 C,11,B11,6,A10,5,D9,0 O,5,B12,6,A11,7,D10,0 H,12,B13,13,A12,5,D11,0 H,12,B14,13,A13,5,D12,0 H,4,B15,5,A14,6,D13,0 H,2,B16,1,A15,3,D14,0 Variables: B1=1.2117763 B2=1.47229363 B3=1.41166098 B4=1.36760051 B5=1.39483251 B6=1.37687508 B7=1.3987609 B8=1.08406926 B9=1.08158887 B10=1.36326295 B11=1.43795506 B12=1.37221874 B13=1.09404135 B14=1.08984732 B15=1.08170142 B16=1.10994424 A1=125.04358211 A2=119.93388871 A3=116.65564054 A4=122.07702475 A5=122.23762868 A6=116.40263294 A7=119.35980296 A8=121.44783919 A9=109.82216243 A10=106.1453399 A11=109.39863268 A12=109.68252156 A13=109.57939858 A14=123.02878817 A15=120.44899675 D1=0. D2=-179.85295452 D3=-0.11210166 D4=-0.05176784 D5=0.16102627 D6=179.7869946 D7=-179.81047085 D8=-179.11216462 D9=-5.70490754 D10=178.78332417 D11=108.94101539 D12=-128.15036447 D13=179.74535195 D14=179.95567178 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\C8H6O3\ANZOVINO\20-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C8H6O3 pi peronal\\0,1\O,-0.0346362979,0.5511280819,0.0979433542\C,-0.0067931563 ,0.123685686,1.2314862763\C,1.2034763271,0.0079341017,2.0618463592\C,2 .4534865179,0.4121720637,1.5452682672\C,3.533441217,0.272549319,2.3726 342686\C,3.4155223317,-0.2401997465,3.664431959\C,2.2062011815,-0.6372 222374,4.1895038377\C,1.091681187,-0.5031623118,3.3549949001\H,0.11597 22474,-0.8045915063,3.7187787052\H,2.1289984435,-1.0303368816,5.194160 5445\O,4.6364548374,-0.2508507997,4.2708115725\C,5.5845765391,0.152668 6969,3.2678399765\O,4.8425532469,0.6066158474,2.1326144251\H,6.1972851 213,-0.7090913135,2.986976402\H,6.1928251765,0.9690548971,3.6568314216 \H,2.5266102883,0.8115014056,0.5426382546\H,-0.9392973939,-0.218876382 2,1.7265249643\\Version=ES64L-G16RevC.01\HF=-534.2680141,-534.2677035, -534.2667626,-534.2652301,-534.2632067,-534.2607809,-534.2581676,-534. 2556169,-534.2534217,-534.2518953,-534.2513314,-534.2518869,-534.25344 31,-534.2556526,-534.2581272,-534.2605551,-534.2627223,-534.2644965,-5 34.2658015,-534.2665967,-534.2668618,-534.2665898,-534.2657861,-534.26 44701,-534.2626816,-534.2604986,-534.2580554,-534.2555696,-534.2533574 ,-534.2518083,-534.2512637,-534.2518327,-534.2533567,-534.2555467,-534 .258093,-534.2607062,-534.263138,-534.2651951,-534.2667225,-534.267682 3,-534.2680136\RMSD=8.807e-09,4.301e-09,6.098e-09,7.016e-09,6.742e-09, 3.765e-09,3.136e-09,5.320e-09,3.939e-09,2.858e-09,3.174e-09,5.625e-09, 5.690e-09,5.276e-09,8.906e-09,4.741e-09,5.221e-09,5.031e-09,1.302e-09, 6.079e-09,9.899e-09,3.125e-09,5.092e-09,1.972e-09,8.906e-09,7.637e-09, 4.698e-09,6.585e-09,7.431e-09,8.844e-09,9.445e-09,6.080e-09,9.148e-09, 7.129e-09,5.877e-09,9.577e-09,4.821e-09,3.917e-09,2.717e-09,8.916e-09, 3.738e-09\PG=C01 [X(C8H6O3)]\\@ The archive entry for this job was punched. You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 14 hours 2 minutes 27.1 seconds. Elapsed time: 0 days 14 hours 5 minutes 17.3 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 20 07:05:54 2026.