Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385248/Gau-391062.inp" -scrdir="/scratch/webmo-1704971/385248/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 391063. 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 23-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #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; ------ C5H6O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 5 B7 1 A6 2 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 C 3 B10 4 A9 2 D8 0 C 11 B11 3 A10 4 D9 0 H 12 B12 11 A11 3 D10 0 Variables: B1 1.45264 B2 1.34154 B3 1.20628 B4 1.51196 B5 1.0922 B6 1.0912 B7 1.0912 B8 1.09102 B9 1.09102 B10 1.44957 B11 1.19824 B12 1.06373 A1 115.77766 A2 125.0839 A3 107.51728 A4 109.47149 A5 111.06578 A6 111.06578 A7 108.32893 A8 108.32893 A9 123.69931 A10 176.83191 A11 179.89903 D1 0. D2 180. D3 180. D4 -60.43289 D5 60.43289 D6 -58.4326 D7 58.4326 D8 180. D9 0. D10 0. 1 tetrahedral angles replaced. The following ModRedundant input section has been read: D 1 2 3 4 S 60 6.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4526 estimate D2E/DX2 ! ! R2 R(1,5) 1.512 estimate D2E/DX2 ! ! R3 R(1,9) 1.091 estimate D2E/DX2 ! ! R4 R(1,10) 1.091 estimate D2E/DX2 ! ! R5 R(2,3) 1.3415 estimate D2E/DX2 ! ! R6 R(3,4) 1.2063 estimate D2E/DX2 ! ! R7 R(3,11) 1.4496 estimate D2E/DX2 ! ! R8 R(5,6) 1.0922 estimate D2E/DX2 ! ! R9 R(5,7) 1.0912 estimate D2E/DX2 ! ! R10 R(5,8) 1.0912 estimate D2E/DX2 ! ! R11 R(11,12) 1.1982 estimate D2E/DX2 ! ! R12 R(12,13) 1.0637 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.5173 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.3289 estimate D2E/DX2 ! ! A3 A(2,1,10) 108.3289 estimate D2E/DX2 ! ! A4 A(5,1,9) 112.2868 estimate D2E/DX2 ! ! A5 A(5,1,10) 112.2868 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.9575 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.7777 estimate D2E/DX2 ! ! A8 A(2,3,4) 125.0839 estimate D2E/DX2 ! ! A9 A(2,3,11) 111.2168 estimate D2E/DX2 ! ! A10 A(4,3,11) 123.6993 estimate D2E/DX2 ! ! A11 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A12 A(1,5,7) 111.0658 estimate D2E/DX2 ! ! A13 A(1,5,8) 111.0658 estimate D2E/DX2 ! ! A14 A(6,5,7) 108.3196 estimate D2E/DX2 ! ! A15 A(6,5,8) 108.3196 estimate D2E/DX2 ! ! A16 A(7,5,8) 108.5148 estimate D2E/DX2 ! ! A17 L(3,11,12,7,-1) 183.0559 estimate D2E/DX2 ! ! A18 L(11,12,13,7,-1) 180.0972 estimate D2E/DX2 ! ! A19 L(3,11,12,7,-2) 178.809 estimate D2E/DX2 ! ! A20 L(11,12,13,7,-2) 179.952 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,3) -58.4326 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 58.4326 estimate D2E/DX2 ! ! D4 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,5,7) -60.4329 estimate D2E/DX2 ! ! D6 D(2,1,5,8) 60.4329 estimate D2E/DX2 ! ! D7 D(9,1,5,6) 60.9382 estimate D2E/DX2 ! ! D8 D(9,1,5,7) -179.4946 estimate D2E/DX2 ! ! D9 D(9,1,5,8) -58.6289 estimate D2E/DX2 ! ! D10 D(10,1,5,6) -60.9382 estimate D2E/DX2 ! ! D11 D(10,1,5,7) 58.6289 estimate D2E/DX2 ! ! D12 D(10,1,5,8) 179.4946 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 Scan ! ! D14 D(1,2,3,11) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,11) 180.0 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= 61 Number of steps in this run= 57 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.452639 3 6 0 1.208041 0.000000 2.036048 4 8 0 2.261664 0.000000 1.448683 5 6 0 -1.441847 0.000000 -0.455091 6 1 0 -1.479087 0.000000 -1.546656 7 1 0 -1.967114 -0.885669 -0.093989 8 1 0 -1.967114 0.885669 -0.093989 9 1 0 0.542173 0.882415 -0.343095 10 1 0 0.542173 -0.882415 -0.343095 11 6 0 1.092775 0.000000 3.481025 12 6 0 1.063650 0.000000 4.678912 13 1 0 1.039669 0.000000 5.742367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452639 0.000000 3 C 2.367458 1.341540 0.000000 4 O 2.685853 2.261668 1.206283 0.000000 5 C 1.511962 2.391309 3.636988 4.164175 0.000000 6 H 2.140057 3.344170 4.478441 4.792210 1.092200 7 H 2.159347 2.654432 3.924676 4.587681 1.091196 8 H 2.159347 2.654432 3.924676 4.587681 1.091196 9 H 1.091019 2.072985 2.623425 2.635483 2.174290 10 H 1.091019 2.072985 2.623425 2.635483 2.174290 11 C 3.648519 2.304019 1.449567 2.344508 4.681593 12 C 4.798288 3.397085 2.646805 3.445231 5.712749 13 H 5.835726 4.413919 3.710142 4.464191 6.675808 6 7 8 9 10 6 H 0.000000 7 H 1.769978 0.000000 8 H 1.769978 1.771338 0.000000 9 H 2.512511 3.079724 2.521624 0.000000 10 H 2.512511 2.521624 3.079724 1.764830 0.000000 11 C 5.647305 4.788325 4.788325 3.963043 3.963043 12 C 6.724821 5.722808 5.722808 5.125538 5.125538 13 H 7.711939 6.624818 6.624818 6.169198 6.169198 11 12 13 11 C 0.000000 12 C 1.198241 0.000000 13 H 2.261966 1.063726 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 6.4855089 1.4836319 1.2258758 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4411480390 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.09D-06 NBF= 225 NBsUse= 224 1.00D-06 EigRej= 9.80D-07 NBFU= 224 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) = -344.635738764 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.18481 -19.12887 -10.33193 -10.24047 -10.20103 Alpha occ. eigenvalues -- -10.19833 -10.17796 -1.12597 -1.04004 -0.80756 Alpha occ. eigenvalues -- -0.77727 -0.68983 -0.61938 -0.57313 -0.53918 Alpha occ. eigenvalues -- -0.51097 -0.48995 -0.44531 -0.42575 -0.41160 Alpha occ. eigenvalues -- -0.38080 -0.37284 -0.32578 -0.32294 -0.31317 Alpha occ. eigenvalues -- -0.29387 Alpha virt. eigenvalues -- -0.05827 0.00205 0.00596 0.01410 0.02877 Alpha virt. eigenvalues -- 0.03493 0.03518 0.06027 0.06067 0.06803 Alpha virt. eigenvalues -- 0.07383 0.07906 0.08682 0.09448 0.11999 Alpha virt. eigenvalues -- 0.12545 0.13038 0.13432 0.14855 0.15465 Alpha virt. eigenvalues -- 0.16085 0.16311 0.17628 0.18782 0.19223 Alpha virt. eigenvalues -- 0.19903 0.21845 0.22757 0.22977 0.23798 Alpha virt. eigenvalues -- 0.25413 0.26260 0.27605 0.29008 0.30036 Alpha virt. eigenvalues -- 0.30903 0.33564 0.34339 0.35493 0.38246 Alpha virt. eigenvalues -- 0.38576 0.40369 0.45166 0.45828 0.47362 Alpha virt. eigenvalues -- 0.49947 0.51806 0.52196 0.54008 0.56124 Alpha virt. eigenvalues -- 0.56591 0.56837 0.58151 0.58760 0.60242 Alpha virt. eigenvalues -- 0.60941 0.63004 0.63509 0.67182 0.67916 Alpha virt. eigenvalues -- 0.68135 0.69125 0.70889 0.73147 0.74241 Alpha virt. eigenvalues -- 0.76978 0.78541 0.81245 0.82026 0.85629 Alpha virt. eigenvalues -- 0.86233 0.88820 0.90172 0.91494 0.94275 Alpha virt. eigenvalues -- 0.98682 0.98887 0.99832 1.04741 1.06895 Alpha virt. eigenvalues -- 1.07867 1.09585 1.12093 1.15059 1.15701 Alpha virt. eigenvalues -- 1.16885 1.19047 1.20041 1.21452 1.24282 Alpha virt. eigenvalues -- 1.27240 1.34250 1.35936 1.43010 1.43618 Alpha virt. eigenvalues -- 1.44420 1.50254 1.53951 1.57589 1.59333 Alpha virt. eigenvalues -- 1.60667 1.66642 1.70790 1.73761 1.75046 Alpha virt. eigenvalues -- 1.76952 1.78992 1.88925 1.97098 2.00169 Alpha virt. eigenvalues -- 2.05067 2.06843 2.10334 2.10655 2.12760 Alpha virt. eigenvalues -- 2.14991 2.19851 2.20612 2.27859 2.28831 Alpha virt. eigenvalues -- 2.31755 2.37069 2.37717 2.45034 2.47795 Alpha virt. eigenvalues -- 2.51562 2.54283 2.62082 2.65259 2.66275 Alpha virt. eigenvalues -- 2.68253 2.72037 2.74416 2.79594 2.87128 Alpha virt. eigenvalues -- 2.90431 2.93512 2.96216 2.98307 3.03034 Alpha virt. eigenvalues -- 3.16033 3.17519 3.17537 3.20265 3.21054 Alpha virt. eigenvalues -- 3.22874 3.24930 3.25716 3.29953 3.32455 Alpha virt. eigenvalues -- 3.35684 3.36797 3.38478 3.39440 3.40220 Alpha virt. eigenvalues -- 3.42799 3.49145 3.52589 3.55547 3.59062 Alpha virt. eigenvalues -- 3.60326 3.61145 3.62829 3.66149 3.74336 Alpha virt. eigenvalues -- 3.86932 3.89595 3.96368 4.05799 4.17886 Alpha virt. eigenvalues -- 4.19351 4.22117 4.22457 4.49146 4.79408 Alpha virt. eigenvalues -- 4.97588 5.05341 5.26629 5.39382 5.74080 Alpha virt. eigenvalues -- 6.07731 6.76598 6.87067 6.92193 6.99356 Alpha virt. eigenvalues -- 7.03477 7.10098 7.21215 7.25004 7.42139 Alpha virt. eigenvalues -- 7.49385 23.49343 23.91267 24.01266 24.18141 Alpha virt. eigenvalues -- 24.74172 49.99003 50.00482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166260 0.108560 -0.048204 -0.042892 0.077950 -0.045704 2 O 0.108560 8.293266 0.215888 -0.060935 -0.026960 0.010494 3 C -0.048204 0.215888 5.134760 0.364084 0.024628 0.003907 4 O -0.042892 -0.060935 0.364084 8.131942 0.017521 0.000407 5 C 0.077950 -0.026960 0.024628 0.017521 5.265274 0.408670 6 H -0.045704 0.010494 0.003907 0.000407 0.408670 0.553298 7 H -0.031810 -0.002428 -0.001940 -0.000255 0.409810 -0.027038 8 H -0.031810 -0.002428 -0.001940 -0.000255 0.409810 -0.027038 9 H 0.431321 -0.035692 -0.004669 -0.000361 -0.047808 -0.003375 10 H 0.431321 -0.035692 -0.004669 -0.000361 -0.047808 -0.003375 11 C -0.166121 -0.065571 -0.363639 -0.004859 -0.012333 0.001168 12 C 0.059035 -0.005866 0.472036 0.001924 0.000169 -0.000097 13 H 0.000420 0.000042 0.016101 -0.000175 0.000050 0.000000 7 8 9 10 11 12 1 C -0.031810 -0.031810 0.431321 0.431321 -0.166121 0.059035 2 O -0.002428 -0.002428 -0.035692 -0.035692 -0.065571 -0.005866 3 C -0.001940 -0.001940 -0.004669 -0.004669 -0.363639 0.472036 4 O -0.000255 -0.000255 -0.000361 -0.000361 -0.004859 0.001924 5 C 0.409810 0.409810 -0.047808 -0.047808 -0.012333 0.000169 6 H -0.027038 -0.027038 -0.003375 -0.003375 0.001168 -0.000097 7 H 0.554548 -0.029777 0.006887 -0.006945 0.001372 -0.000394 8 H -0.029777 0.554548 -0.006945 0.006887 0.001372 -0.000394 9 H 0.006887 -0.006945 0.560556 -0.042572 0.012147 -0.002667 10 H -0.006945 0.006887 -0.042572 0.560556 0.012147 -0.002667 11 C 0.001372 0.001372 0.012147 0.012147 6.151426 -0.072475 12 C -0.000394 -0.000394 -0.002667 -0.002667 -0.072475 5.500636 13 H -0.000000 -0.000000 -0.000001 -0.000001 -0.077848 0.447870 13 1 C 0.000420 2 O 0.000042 3 C 0.016101 4 O -0.000175 5 C 0.000050 6 H 0.000000 7 H -0.000000 8 H -0.000000 9 H -0.000001 10 H -0.000001 11 C -0.077848 12 C 0.447870 13 H 0.458515 Mulliken charges: 1 1 C 0.091675 2 O -0.392679 3 C 0.193655 4 O -0.405789 5 C -0.478975 6 H 0.128683 7 H 0.127970 8 H 0.127970 9 H 0.133180 10 H 0.133180 11 C 0.583214 12 C -0.397110 13 H 0.155025 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358035 2 O -0.392679 3 C 0.193655 4 O -0.405789 5 C -0.094351 11 C 0.583214 12 C -0.242085 Electronic spatial extent (au): = 1482.4817 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1470 Y= 0.0000 Z= -0.0417 Tot= 2.1474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4568 YY= -40.9734 ZZ= -28.9139 XY= -0.0000 XZ= -0.2499 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6754 YY= -1.1920 ZZ= 10.8675 XY= -0.0000 XZ= -0.2499 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -86.2516 YYY= 0.0000 ZZZ= -109.0635 XYY= -20.6068 XXY= 0.0000 XXZ= -82.7252 XZZ= -7.5567 YZZ= 0.0000 YYZ= -72.5032 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -517.1548 YYYY= -55.7478 ZZZZ= -842.7550 XXXY= -0.0000 XXXZ= -305.3464 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -154.6746 ZZZY= -0.0000 XXYY= -83.3946 XXZZ= -354.2905 YYZZ= -284.2087 XXYZ= -0.0000 YYXZ= -90.6619 ZZXY= -0.0000 N-N= 2.724411480390D+02 E-N=-1.350541478159D+03 KE= 3.433062887229D+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 6 0.000018365 -0.000000000 -0.000040050 2 8 -0.000014167 0.000000000 0.000005036 3 6 -0.000076499 0.000000000 -0.000038304 4 8 0.000016919 0.000000000 0.000007419 5 6 -0.000004085 0.000000000 0.000000141 6 1 0.000002508 -0.000000000 0.000003055 7 1 -0.000000807 -0.000000319 0.000002588 8 1 -0.000000807 0.000000319 0.000002588 9 1 -0.000000345 -0.000000389 0.000009153 10 1 -0.000000345 0.000000389 0.000009153 11 6 0.000020488 -0.000000000 0.000003678 12 6 0.000133404 0.000000000 0.000025325 13 1 -0.000094629 -0.000000000 0.000010218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133404 RMS 0.000031204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181668 RMS 0.000032541 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 1 out of 61 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 --- 0.00582 0.00582 0.00608 0.00995 0.03461 Eigenvalues --- 0.04758 0.04758 0.05381 0.05634 0.05674 Eigenvalues --- 0.05862 0.11280 0.13580 0.16000 0.16000 Eigenvalues --- 0.16000 0.21932 0.25000 0.25000 0.25000 Eigenvalues --- 0.31154 0.34560 0.34675 0.34675 0.34695 Eigenvalues --- 0.34695 0.37901 0.38034 0.38302 0.56861 Eigenvalues --- 1.01728 1.057121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.02772439D-06 EMin= 5.82387722D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822460 RMS(Int)= 0.00014471 Iteration 2 RMS(Cart)= 0.00014007 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 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 2.74509 0.00001 0.00000 0.00003 0.00003 2.74512 R2 2.85719 0.00000 0.00000 0.00000 0.00000 2.85720 R3 2.06173 -0.00000 0.00000 -0.00001 -0.00001 2.06172 R4 2.06173 -0.00000 0.00000 -0.00001 -0.00001 2.06172 R5 2.53514 0.00000 0.00000 0.00001 0.00001 2.53515 R6 2.27955 0.00001 0.00000 0.00001 0.00001 2.27956 R7 2.73928 0.00003 0.00000 0.00009 0.00009 2.73937 R8 2.06396 -0.00000 0.00000 -0.00001 -0.00001 2.06395 R9 2.06206 0.00000 0.00000 0.00000 0.00000 2.06207 R10 2.06206 0.00000 0.00000 0.00000 0.00000 2.06207 R11 2.26435 0.00003 0.00000 0.00003 0.00003 2.26438 R12 2.01015 0.00001 0.00000 0.00003 0.00003 2.01018 A1 1.87653 -0.00001 0.00000 -0.00007 -0.00007 1.87646 A2 1.89070 -0.00000 0.00000 -0.00005 -0.00005 1.89065 A3 1.89070 -0.00000 0.00000 -0.00005 -0.00005 1.89065 A4 1.95977 0.00001 0.00000 0.00006 0.00006 1.95983 A5 1.95977 0.00001 0.00000 0.00006 0.00006 1.95983 A6 1.88421 -0.00000 0.00000 0.00005 0.00005 1.88427 A7 2.02070 -0.00003 0.00000 -0.00011 -0.00011 2.02060 A8 2.18313 -0.00000 0.00000 -0.00001 -0.00001 2.18311 A9 1.94110 0.00004 0.00000 0.00016 0.00016 1.94126 A10 2.15896 -0.00004 0.00000 -0.00015 -0.00015 2.15881 A11 1.91063 -0.00000 0.00000 -0.00001 -0.00001 1.91063 A12 1.93846 -0.00000 0.00000 -0.00001 -0.00001 1.93846 A13 1.93846 -0.00000 0.00000 -0.00001 -0.00001 1.93846 A14 1.89053 0.00000 0.00000 0.00002 0.00002 1.89055 A15 1.89053 0.00000 0.00000 0.00002 0.00002 1.89055 A16 1.89394 -0.00000 0.00000 -0.00002 -0.00002 1.89393 A17 3.19493 -0.00009 0.00000 -0.00197 -0.00197 3.19296 A18 3.14329 -0.00018 0.00000 -0.03116 -0.03116 3.11213 A19 3.12081 0.00002 0.00000 0.00038 0.00038 3.12118 A20 3.14075 0.00003 0.00000 0.00501 0.00501 3.14577 D1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.01984 0.00000 0.00000 -0.00001 -0.00001 -1.01985 D3 1.01984 -0.00000 0.00000 0.00000 0.00000 1.01984 D4 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 -1.05475 0.00000 0.00000 0.00001 0.00001 -1.05474 D6 1.05475 -0.00000 0.00000 -0.00002 -0.00002 1.05474 D7 1.06357 0.00000 0.00000 0.00007 0.00007 1.06365 D8 -3.13277 0.00001 0.00000 0.00009 0.00009 -3.13268 D9 -1.02327 0.00000 0.00000 0.00006 0.00006 -1.02321 D10 -1.06357 -0.00000 0.00000 -0.00008 -0.00008 -1.06365 D11 1.02327 -0.00000 0.00000 -0.00006 -0.00006 1.02320 D12 3.13277 -0.00001 0.00000 -0.00009 -0.00009 3.13268 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.045574 0.001800 NO RMS Displacement 0.008238 0.001200 NO Predicted change in Energy=-3.013859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000387 -0.000176 0.000227 2 8 0 0.003329 0.000680 1.452881 3 6 0 1.212614 0.000719 2.033717 4 8 0 2.264980 0.000106 1.444091 5 6 0 -1.442413 -0.000081 -0.451838 6 1 0 -1.481934 -0.000714 -1.543318 7 1 0 -1.967142 -0.885402 -0.089098 8 1 0 -1.966698 0.885930 -0.090142 9 1 0 0.542089 0.881912 -0.344432 10 1 0 0.541646 -0.882943 -0.343390 11 6 0 1.100653 0.001601 3.479000 12 6 0 1.071921 0.001981 4.676914 13 1 0 1.015553 -0.003611 5.739147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452657 0.000000 3 C 2.367398 1.341544 0.000000 4 O 2.685725 2.261669 1.206289 0.000000 5 C 1.511964 2.391260 3.636915 4.164049 0.000000 6 H 2.140049 3.344132 4.478366 4.792074 1.092195 7 H 2.159346 2.654354 3.924589 4.587553 1.091199 8 H 2.159346 2.654353 3.924589 4.587554 1.091199 9 H 1.091014 2.072961 2.623298 2.635289 2.174326 10 H 1.091014 2.072961 2.623298 2.635288 2.174326 11 C 3.648623 2.304187 1.449614 2.344465 4.681738 12 C 4.797873 3.396510 2.646939 3.445945 5.711915 13 H 5.828016 4.404168 3.710669 4.473097 6.661074 6 7 8 9 10 6 H 0.000000 7 H 1.769987 0.000000 8 H 1.769988 1.771332 0.000000 9 H 2.512574 3.079746 2.521645 0.000000 10 H 2.512574 2.521644 3.079746 1.764856 0.000000 11 C 5.647428 4.788472 4.788471 3.963025 3.963026 12 C 6.724096 5.721732 5.721834 5.125320 5.125206 13 H 7.698815 6.606244 6.608003 6.165894 6.164014 11 12 13 11 C 0.000000 12 C 1.198258 0.000000 13 H 2.261755 1.063743 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4746680 1.4844926 1.2260756 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4440936430 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.08D-06 NBF= 225 NBsUse= 224 1.00D-06 EigRej= 9.75D-07 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001332 0.000012 -0.000358 Rot= 1.000000 0.000165 -0.000663 0.000051 Ang= 0.08 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) = -344.635715950 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0039 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 6 0.000019074 -0.000004075 -0.000028131 2 8 -0.000012478 -0.000004109 0.000119463 3 6 0.000339358 0.000068372 0.000049245 4 8 0.000029504 -0.000011802 -0.000112232 5 6 -0.000001441 0.000000031 0.000005042 6 1 0.000001266 0.000000047 0.000000548 7 1 0.000000510 -0.000000512 -0.000000338 8 1 0.000000624 0.000000400 -0.000000283 9 1 -0.000000299 -0.000002427 0.000003620 10 1 -0.000001145 0.000003013 0.000001824 11 6 0.000033303 0.000058321 -0.000060577 12 6 -0.001187683 -0.000280912 -0.000022368 13 1 0.000779407 0.000173653 0.000044186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187683 RMS 0.000242282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001606348 RMS 0.000256709 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 1 out of 61 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= 2.28D-05 DEPred=-3.01D-06 R=-7.57D+00 Trust test=-7.57D+00 RLast= 3.16D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00574 0.00608 0.00995 0.03454 0.03543 Eigenvalues --- 0.04756 0.05381 0.05631 0.05674 0.05862 Eigenvalues --- 0.07584 0.11279 0.13580 0.16000 0.16000 Eigenvalues --- 0.16000 0.21929 0.24982 0.25000 0.25185 Eigenvalues --- 0.31154 0.34559 0.34675 0.34675 0.34695 Eigenvalues --- 0.34695 0.37899 0.38032 0.38286 0.56866 Eigenvalues --- 1.01735 1.056921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.63291780D-05. DidBck=T Rises=T En-DIIS coefs: 0.30224 0.69776 Iteration 1 RMS(Cart)= 0.00731815 RMS(Int)= 0.00011216 Iteration 2 RMS(Cart)= 0.00010816 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 2.74512 0.00002 -0.00002 0.00003 0.00001 2.74513 R2 2.85720 -0.00000 -0.00000 0.00000 -0.00000 2.85720 R3 2.06172 -0.00000 0.00001 -0.00001 -0.00000 2.06172 R4 2.06172 -0.00000 0.00001 -0.00001 -0.00000 2.06172 R5 2.53515 -0.00005 -0.00001 -0.00000 -0.00001 2.53514 R6 2.27956 0.00008 -0.00001 0.00002 0.00001 2.27956 R7 2.73937 -0.00001 -0.00006 0.00006 -0.00000 2.73937 R8 2.06395 -0.00000 0.00001 -0.00001 -0.00000 2.06395 R9 2.06207 0.00000 -0.00000 0.00000 0.00000 2.06207 R10 2.06207 0.00000 -0.00000 0.00000 0.00000 2.06207 R11 2.26438 0.00003 -0.00002 0.00003 0.00000 2.26438 R12 2.01018 0.00000 -0.00002 0.00002 0.00000 2.01018 A1 1.87646 -0.00001 0.00005 -0.00006 -0.00001 1.87645 A2 1.89065 0.00000 0.00003 -0.00004 -0.00000 1.89064 A3 1.89065 0.00000 0.00003 -0.00003 -0.00000 1.89065 A4 1.95983 0.00000 -0.00004 0.00004 0.00000 1.95983 A5 1.95983 0.00000 -0.00004 0.00004 0.00000 1.95983 A6 1.88427 -0.00000 -0.00004 0.00004 0.00000 1.88427 A7 2.02060 -0.00004 0.00007 -0.00009 -0.00002 2.02058 A8 2.18311 -0.00000 0.00001 -0.00001 -0.00000 2.18311 A9 1.94126 -0.00019 -0.00011 0.00003 -0.00008 1.94118 A10 2.15881 0.00019 0.00010 -0.00002 0.00008 2.15889 A11 1.91063 -0.00000 0.00001 -0.00001 -0.00000 1.91062 A12 1.93846 -0.00000 0.00000 -0.00000 -0.00000 1.93846 A13 1.93846 -0.00000 0.00000 -0.00000 -0.00000 1.93846 A14 1.89055 0.00000 -0.00001 0.00001 0.00000 1.89055 A15 1.89055 0.00000 -0.00001 0.00001 0.00000 1.89055 A16 1.89393 0.00000 0.00001 -0.00001 0.00000 1.89393 A17 3.19296 0.00065 0.00137 0.00003 0.00140 3.19437 A18 3.11213 0.00161 0.02174 0.00650 0.02824 3.14037 A19 3.12118 -0.00005 -0.00026 0.00016 -0.00010 3.12108 A20 3.14577 -0.00005 -0.00350 0.00267 -0.00082 3.14494 D1 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 -1.01985 -0.00000 0.00000 -0.00001 -0.00001 -1.01985 D3 1.01984 -0.00000 -0.00000 -0.00000 -0.00001 1.01984 D4 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 -1.05474 -0.00000 -0.00001 0.00001 -0.00000 -1.05474 D6 1.05474 -0.00000 0.00001 -0.00001 -0.00000 1.05474 D7 1.06365 0.00000 -0.00005 0.00005 0.00000 1.06365 D8 -3.13268 0.00000 -0.00006 0.00006 0.00000 -3.13268 D9 -1.02321 0.00000 -0.00004 0.00004 0.00000 -1.02320 D10 -1.06365 -0.00000 0.00005 -0.00006 -0.00000 -1.06365 D11 1.02320 -0.00000 0.00004 -0.00005 -0.00001 1.02320 D12 3.13268 -0.00000 0.00006 -0.00007 -0.00000 3.13268 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00001 0.00000 0.00004 0.00004 -3.14156 D15 3.14159 0.00002 0.00000 0.00004 0.00004 -3.14155 Item Value Threshold Converged? Maximum Force 0.001606 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.039925 0.001800 NO RMS Displacement 0.007312 0.001200 NO Predicted change in Energy=-2.318312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000067 0.000048 0.000010 2 8 0 0.000352 -0.000142 1.452669 3 6 0 1.208580 -0.000151 2.035691 4 8 0 2.262015 -0.000016 1.447968 5 6 0 -1.441907 0.000016 -0.454684 6 1 0 -1.479437 0.000159 -1.546235 7 1 0 -1.967016 -0.885733 -0.093541 8 1 0 -1.967130 0.885600 -0.093304 9 1 0 0.542119 0.882555 -0.343020 10 1 0 0.542230 -0.882301 -0.343253 11 6 0 1.093892 -0.000396 3.480760 12 6 0 1.064541 -0.000555 4.678661 13 1 0 1.036680 0.000915 5.742038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452660 0.000000 3 C 2.367383 1.341539 0.000000 4 O 2.685702 2.261668 1.206294 0.000000 5 C 1.511964 2.391257 3.636901 4.164028 0.000000 6 H 2.140047 3.344129 4.478351 4.792047 1.092195 7 H 2.159345 2.654350 3.924575 4.587532 1.091199 8 H 2.159346 2.654347 3.924578 4.587538 1.091199 9 H 1.091013 2.072961 2.623281 2.635263 2.174328 10 H 1.091013 2.072963 2.623277 2.635254 2.174327 11 C 3.648572 2.304123 1.449613 2.344516 4.681666 12 C 4.798216 3.396986 2.646892 3.445478 5.712575 13 H 5.834849 4.412784 3.710332 4.465477 6.674036 6 7 8 9 10 6 H 0.000000 7 H 1.769988 0.000000 8 H 1.769988 1.771333 0.000000 9 H 2.512576 3.079747 2.521646 0.000000 10 H 2.512576 2.521643 3.079746 1.764856 0.000000 11 C 5.647362 4.788382 4.788401 3.962997 3.962974 12 C 6.724667 5.722568 5.722582 5.125435 5.125417 13 H 7.710367 6.622863 6.622444 6.168453 6.168899 11 12 13 11 C 0.000000 12 C 1.198260 0.000000 13 H 2.262002 1.063743 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4839075 1.4837665 1.2259107 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4412575285 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.08D-06 NBF= 225 NBsUse= 224 1.00D-06 EigRej= 9.78D-07 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001212 0.000007 0.000261 Rot= 1.000000 -0.000210 0.000578 -0.000066 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) = -344.635739022 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0039 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 6 0.000002238 0.000001594 -0.000020578 2 8 0.000004215 0.000002026 0.000024630 3 6 -0.000005415 -0.000022413 -0.000001882 4 8 0.000007823 0.000004962 -0.000002237 5 6 -0.000000236 0.000000003 -0.000002458 6 1 -0.000000791 -0.000000013 -0.000000217 7 1 0.000000963 0.000000262 0.000000386 8 1 0.000000960 -0.000000196 0.000000349 9 1 -0.000001328 -0.000001263 0.000000866 10 1 -0.000000927 0.000001030 0.000001708 11 6 -0.000005163 -0.000015807 0.000007114 12 6 -0.000010139 0.000076687 -0.000006205 13 1 0.000007798 -0.000046874 -0.000001476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076687 RMS 0.000016261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054492 RMS 0.000009396 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 1 out of 61 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= -2.31D-05 DEPred=-2.32D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 2.5227D-01 8.4859D-02 Trust test= 9.95D-01 RLast= 2.83D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00608 0.00947 0.00996 0.03446 0.03613 Eigenvalues --- 0.04828 0.05381 0.05623 0.05673 0.05862 Eigenvalues --- 0.07584 0.11277 0.13580 0.15999 0.16000 Eigenvalues --- 0.16002 0.21921 0.24948 0.25012 0.25191 Eigenvalues --- 0.31154 0.34559 0.34675 0.34675 0.34690 Eigenvalues --- 0.34695 0.37789 0.38040 0.38275 0.56864 Eigenvalues --- 1.01670 1.057181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.13214783D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.26955 0.07332 0.65713 Iteration 1 RMS(Cart)= 0.00036084 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 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 2.74513 0.00002 -0.00003 0.00004 0.00001 2.74514 R2 2.85720 0.00000 -0.00000 0.00000 0.00000 2.85720 R3 2.06172 -0.00000 0.00001 -0.00001 -0.00000 2.06171 R4 2.06172 -0.00000 0.00001 -0.00001 -0.00000 2.06171 R5 2.53514 -0.00001 0.00000 -0.00000 -0.00000 2.53514 R6 2.27956 0.00001 -0.00001 0.00002 0.00000 2.27957 R7 2.73937 -0.00000 -0.00006 0.00006 -0.00000 2.73937 R8 2.06395 0.00000 0.00001 -0.00001 0.00000 2.06395 R9 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R10 2.06207 -0.00000 -0.00000 0.00000 -0.00000 2.06207 R11 2.26438 -0.00001 -0.00002 0.00002 -0.00000 2.26438 R12 2.01018 -0.00000 -0.00002 0.00002 -0.00000 2.01018 A1 1.87645 -0.00000 0.00005 -0.00005 -0.00000 1.87645 A2 1.89064 0.00000 0.00003 -0.00003 0.00000 1.89064 A3 1.89065 -0.00000 0.00003 -0.00004 -0.00000 1.89064 A4 1.95983 -0.00000 -0.00004 0.00004 -0.00000 1.95983 A5 1.95983 0.00000 -0.00004 0.00004 0.00000 1.95983 A6 1.88427 0.00000 -0.00004 0.00004 0.00000 1.88427 A7 2.02058 0.00000 0.00008 -0.00008 0.00000 2.02058 A8 2.18311 0.00000 0.00001 -0.00000 0.00001 2.18312 A9 1.94118 -0.00000 -0.00005 0.00004 -0.00001 1.94117 A10 2.15889 0.00000 0.00004 -0.00004 0.00000 2.15889 A11 1.91062 0.00000 0.00001 -0.00000 0.00000 1.91063 A12 1.93846 -0.00000 0.00000 -0.00001 -0.00000 1.93845 A13 1.93846 -0.00000 0.00000 -0.00001 -0.00000 1.93845 A14 1.89055 -0.00000 -0.00001 0.00001 0.00000 1.89055 A15 1.89055 -0.00000 -0.00001 0.00001 0.00000 1.89055 A16 1.89393 0.00000 0.00001 -0.00001 -0.00000 1.89393 A17 3.19437 0.00001 0.00027 -0.00022 0.00005 3.19442 A18 3.14037 -0.00001 -0.00015 0.00001 -0.00014 3.14023 A19 3.12108 -0.00002 -0.00017 0.00005 -0.00012 3.12096 A20 3.14494 -0.00005 -0.00269 -0.00001 -0.00271 3.14224 D1 3.14159 0.00000 0.00001 0.00000 0.00001 3.14159 D2 -1.01985 -0.00000 0.00001 -0.00000 0.00000 -1.01985 D3 1.01984 0.00000 0.00000 0.00000 0.00001 1.01985 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05474 0.00000 -0.00001 0.00001 0.00001 -1.05474 D6 1.05474 -0.00000 0.00001 -0.00001 0.00000 1.05474 D7 1.06365 0.00000 -0.00005 0.00005 0.00000 1.06365 D8 -3.13268 0.00000 -0.00006 0.00007 0.00001 -3.13268 D9 -1.02320 -0.00000 -0.00004 0.00004 0.00000 -1.02320 D10 -1.06365 -0.00000 0.00005 -0.00005 0.00000 -1.06365 D11 1.02320 0.00000 0.00004 -0.00004 0.00000 1.02320 D12 3.13268 -0.00000 0.00006 -0.00007 -0.00000 3.13268 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14156 -0.00000 -0.00003 -0.00002 -0.00004 3.14159 D15 -3.14155 -0.00001 -0.00003 -0.00002 -0.00005 3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001800 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-1.148506D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4527 -DE/DX = 0.0 ! ! R2 R(1,5) 1.512 -DE/DX = 0.0 ! ! R3 R(1,9) 1.091 -DE/DX = 0.0 ! ! R4 R(1,10) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3415 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2063 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4496 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1983 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0637 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5128 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.3259 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.3261 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.2902 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.2901 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9607 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7705 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0831 -DE/DX = 0.0 ! ! A9 A(2,3,11) 111.2215 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.6954 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.4707 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.0654 -DE/DX = 0.0 ! ! A13 A(1,5,8) 111.0654 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.3207 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.3207 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.514 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 183.0238 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 179.9298 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.8248 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.1919 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -58.4333 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 58.4325 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.9998 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.4323 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.4319 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.9427 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4894 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.6252 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.9429 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.625 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.4892 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) 180.0021 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) 180.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02656918 RMS(Int)= 0.00913919 Iteration 2 RMS(Cart)= 0.00047172 RMS(Int)= 0.00913333 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00913333 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00913333 Iteration 1 RMS(Cart)= 0.00949848 RMS(Int)= 0.00326432 Iteration 2 RMS(Cart)= 0.00339540 RMS(Int)= 0.00361960 Iteration 3 RMS(Cart)= 0.00121328 RMS(Int)= 0.00389394 Iteration 4 RMS(Cart)= 0.00043349 RMS(Int)= 0.00400634 Iteration 5 RMS(Cart)= 0.00015487 RMS(Int)= 0.00404814 Iteration 6 RMS(Cart)= 0.00005533 RMS(Int)= 0.00406327 Iteration 7 RMS(Cart)= 0.00001977 RMS(Int)= 0.00406870 Iteration 8 RMS(Cart)= 0.00000706 RMS(Int)= 0.00407064 Iteration 9 RMS(Cart)= 0.00000252 RMS(Int)= 0.00407134 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.00407159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000135 -0.014255 0.000267 2 8 0 0.000270 0.033044 1.452210 3 6 0 1.208292 0.026619 2.035621 4 8 0 2.261215 0.088655 1.450057 5 6 0 -1.441847 0.001262 -0.455009 6 1 0 -1.479466 -0.033493 -1.546036 7 1 0 -1.985503 -0.860970 -0.065382 8 1 0 -1.948240 0.909111 -0.123055 9 1 0 0.560395 0.844975 -0.371135 10 1 0 0.523267 -0.918635 -0.313672 11 6 0 1.093940 -0.002604 3.480439 12 6 0 1.064998 -0.026316 4.678128 13 1 0 1.037799 -0.047394 5.741326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452714 0.000000 3 C 2.367411 1.341539 0.000000 4 O 2.688157 2.261630 1.206392 0.000000 5 C 1.511969 2.391275 3.636910 4.165283 0.000000 6 H 2.140056 3.344178 4.478384 4.794183 1.092229 7 H 2.159380 2.654363 3.924584 4.607924 1.091246 8 H 2.159381 2.654364 3.924585 4.568078 1.091246 9 H 1.091059 2.073056 2.623347 2.604141 2.174364 10 H 1.091059 2.073055 2.623345 2.673169 2.174364 11 C 3.648114 2.304581 1.449631 2.343781 4.681664 12 C 4.797607 3.397604 2.646918 3.444502 5.712628 13 H 5.834224 4.413553 3.710363 4.464330 6.674248 6 7 8 9 10 6 H 0.000000 7 H 1.770065 0.000000 8 H 1.770065 1.771413 0.000000 9 H 2.512594 3.079826 2.521687 0.000000 10 H 2.512595 2.521687 3.079827 1.764936 0.000000 11 C 5.647019 4.774161 4.803254 3.979658 3.944624 12 C 6.724177 5.701148 5.745083 5.148672 5.099781 13 H 7.709894 6.596978 6.649984 6.195677 6.138958 11 12 13 11 C 0.000000 12 C 1.198273 0.000000 13 H 2.262028 1.063755 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4823803 1.4834824 1.2259547 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4266208475 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.18D-06 NBF= 225 NBsUse= 224 1.00D-06 EigRej= 9.92D-07 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000106 0.041174 0.000229 Rot= 0.999925 -0.005465 0.000040 -0.010955 Ang= -1.40 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) = -344.635491832 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0039 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 6 0.000044181 0.001987493 -0.000139184 2 8 -0.000065543 -0.004329370 0.000017502 3 6 0.000114741 0.007409697 0.000280237 4 8 0.000042233 -0.003432769 -0.000151943 5 6 -0.000011689 -0.000194631 -0.000015973 6 1 -0.000006417 0.000021950 0.000019465 7 1 -0.000026870 0.000034551 -0.000007983 8 1 0.000065435 -0.000017013 -0.000010187 9 1 -0.000140170 -0.000138217 -0.000130045 10 1 0.000053412 -0.000113716 0.000166773 11 6 -0.000067291 -0.001210280 -0.000017903 12 6 -0.000002910 -0.000079954 -0.000000916 13 1 0.000000887 0.000062260 -0.000009844 ------------------------------------------------------------------- Cartesian Forces: Max 0.007409697 RMS 0.001528773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003028427 RMS 0.000631763 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00608 0.00947 0.00996 0.03450 0.03614 Eigenvalues --- 0.04828 0.05382 0.05623 0.05673 0.05862 Eigenvalues --- 0.07584 0.11277 0.13580 0.15999 0.16000 Eigenvalues --- 0.16002 0.21921 0.24948 0.25011 0.25177 Eigenvalues --- 0.31154 0.34559 0.34675 0.34675 0.34690 Eigenvalues --- 0.34695 0.37789 0.38040 0.38275 0.56864 Eigenvalues --- 1.01670 1.057181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25415048D-04 EMin= 6.07707185D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01967558 RMS(Int)= 0.00021117 Iteration 2 RMS(Cart)= 0.00044008 RMS(Int)= 0.00005849 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005849 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74523 0.00007 0.00000 0.00016 0.00016 2.74539 R2 2.85721 -0.00002 0.00000 -0.00005 -0.00005 2.85715 R3 2.06180 -0.00014 0.00000 -0.00039 -0.00039 2.06142 R4 2.06180 0.00007 0.00000 0.00021 0.00021 2.06202 R5 2.53514 0.00011 0.00000 0.00019 0.00019 2.53533 R6 2.27975 -0.00007 0.00000 -0.00008 -0.00008 2.27967 R7 2.73940 0.00000 0.00000 -0.00007 -0.00007 2.73934 R8 2.06401 -0.00002 0.00000 -0.00005 -0.00005 2.06396 R9 2.06216 -0.00002 0.00000 -0.00005 -0.00005 2.06210 R10 2.06216 -0.00005 0.00000 -0.00014 -0.00014 2.06201 R11 2.26441 -0.00001 0.00000 -0.00004 -0.00004 2.26436 R12 2.01021 -0.00001 0.00000 -0.00006 -0.00006 2.01015 A1 1.87642 0.00003 0.00000 0.00016 0.00015 1.87657 A2 1.89066 0.00018 0.00000 0.00264 0.00264 1.89330 A3 1.89066 -0.00019 0.00000 -0.00258 -0.00258 1.88809 A4 1.95983 -0.00007 0.00000 0.00023 0.00023 1.96006 A5 1.95983 0.00002 0.00000 -0.00065 -0.00065 1.95918 A6 1.88428 0.00003 0.00000 0.00022 0.00022 1.88450 A7 2.02055 0.00013 0.00000 0.00063 0.00063 2.02119 A8 2.18290 0.00014 0.00000 0.00100 0.00077 2.18367 A9 1.94175 -0.00020 0.00000 -0.00032 -0.00055 1.94119 A10 2.15755 0.00017 0.00000 0.00098 0.00075 2.15830 A11 1.91060 0.00001 0.00000 0.00012 0.00012 1.91071 A12 1.93845 0.00007 0.00000 0.00056 0.00056 1.93901 A13 1.93845 -0.00009 0.00000 -0.00067 -0.00067 1.93778 A14 1.89057 -0.00001 0.00000 0.00016 0.00016 1.89073 A15 1.89057 0.00001 0.00000 -0.00018 -0.00018 1.89039 A16 1.89393 0.00001 0.00000 0.00002 0.00002 1.89395 A17 3.19442 0.00002 0.00000 0.00054 0.00054 3.19496 A18 3.14023 0.00004 0.00000 -0.00059 -0.00059 3.13964 A19 3.12096 0.00006 0.00000 0.00080 0.00080 3.12176 A20 3.14224 0.00007 0.00000 0.00457 0.00457 3.14680 D1 3.14159 -0.00014 0.00000 -0.01145 -0.01145 3.13014 D2 -1.01986 -0.00010 0.00000 -0.00957 -0.00957 -1.02943 D3 1.01986 -0.00007 0.00000 -0.00928 -0.00928 1.01058 D4 3.14159 0.00012 0.00000 0.00245 0.00245 -3.13915 D5 -1.05474 0.00015 0.00000 0.00306 0.00306 -1.05168 D6 1.05474 0.00015 0.00000 0.00301 0.00301 1.05775 D7 1.06365 -0.00009 0.00000 -0.00104 -0.00104 1.06262 D8 -3.13268 -0.00005 0.00000 -0.00042 -0.00042 -3.13310 D9 -1.02320 -0.00005 0.00000 -0.00047 -0.00047 -1.02367 D10 -1.06366 -0.00009 0.00000 -0.00101 -0.00101 -1.06466 D11 1.02320 -0.00005 0.00000 -0.00039 -0.00039 1.02281 D12 3.13268 -0.00006 0.00000 -0.00044 -0.00044 3.13224 D13 0.10472 -0.00303 0.00000 0.00000 0.00000 0.10472 D14 -3.08335 -0.00032 0.00000 0.03892 0.03891 -3.04444 D15 3.08958 0.00302 0.00000 0.04353 0.04354 3.13312 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.059461 0.001800 NO RMS Displacement 0.019707 0.001200 NO Predicted change in Energy=-6.301695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000060 -0.010294 0.000539 2 8 0 0.001697 0.064509 1.451410 3 6 0 1.209514 0.053782 2.035414 4 8 0 2.263671 0.091265 1.450071 5 6 0 -1.441900 -0.001510 -0.454036 6 1 0 -1.480458 -0.059394 -1.544022 7 1 0 -1.987698 -0.853587 -0.045592 8 1 0 -1.945409 0.914658 -0.141358 9 1 0 0.562447 0.838884 -0.390076 10 1 0 0.520586 -0.922996 -0.293881 11 6 0 1.093717 0.000880 3.479407 12 6 0 1.064027 -0.040830 4.676563 13 1 0 1.034733 -0.075368 5.739322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452799 0.000000 3 C 2.368038 1.341641 0.000000 4 O 2.689869 2.262133 1.206349 0.000000 5 C 1.511940 2.391454 3.637364 4.167191 0.000000 6 H 2.140096 3.344360 4.478964 4.796435 1.092202 7 H 2.159734 2.653603 3.921233 4.604768 1.091218 8 H 2.158824 2.655350 3.928484 4.574601 1.091171 9 H 1.090854 2.074890 2.630225 2.615194 2.174341 10 H 1.091172 2.071341 2.618078 2.666166 2.173968 11 C 3.646743 2.304199 1.449595 2.344178 4.679886 12 C 4.795640 3.397242 2.646844 3.444829 5.710014 13 H 5.831674 4.412814 3.710278 4.464945 6.670596 6 7 8 9 10 6 H 0.000000 7 H 1.770120 0.000000 8 H 1.769866 1.771341 0.000000 9 H 2.512360 3.079995 2.521298 0.000000 10 H 2.512536 2.521498 3.079183 1.765001 0.000000 11 C 5.644896 4.759291 4.814688 3.994671 3.926797 12 C 6.720895 5.680876 5.760384 5.166847 5.077289 13 H 7.705423 6.573123 6.666618 6.215178 6.114112 11 12 13 11 C 0.000000 12 C 1.198250 0.000000 13 H 2.261970 1.063724 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4669799 1.4843974 1.2262983 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4166519368 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001110 0.015535 -0.000543 Rot= 0.999999 -0.000806 0.000009 -0.000658 Ang= -0.12 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) = -344.635549645 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0039 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 6 0.000105002 0.001611979 -0.000125932 2 8 -0.000103051 -0.002889365 0.000039478 3 6 0.000185710 0.002081735 0.000056628 4 8 -0.000171260 -0.001487776 -0.000079189 5 6 -0.000009015 -0.000001549 0.000012051 6 1 0.000008589 0.000011187 0.000000161 7 1 0.000022879 0.000016057 0.000010343 8 1 -0.000026685 0.000016501 -0.000008326 9 1 -0.000100893 0.000008214 -0.000025627 10 1 0.000093907 -0.000008377 0.000052371 11 6 0.000043896 0.000702260 0.000011544 12 6 -0.000083412 0.000046179 0.000038318 13 1 0.000034331 -0.000107045 0.000018180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889365 RMS 0.000682191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002257068 RMS 0.000435621 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 2 out of 61 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= -5.78D-05 DEPred=-6.30D-05 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 2.5227D-01 1.8457D-01 Trust test= 9.17D-01 RLast= 6.15D-02 DXMaxT set to 1.85D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00608 0.00942 0.00966 0.03589 0.04541 Eigenvalues --- 0.05339 0.05400 0.05624 0.05674 0.05861 Eigenvalues --- 0.07606 0.11276 0.13551 0.15999 0.16002 Eigenvalues --- 0.16006 0.21922 0.24947 0.25068 0.25188 Eigenvalues --- 0.31154 0.34559 0.34674 0.34676 0.34683 Eigenvalues --- 0.34691 0.37787 0.38040 0.38277 0.56859 Eigenvalues --- 1.01672 1.057211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.71766927D-06 EMin= 6.07616210D-03 Quartic linear search produced a step of -0.17695. Iteration 1 RMS(Cart)= 0.00629487 RMS(Int)= 0.00002108 Iteration 2 RMS(Cart)= 0.00004473 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74539 -0.00000 -0.00003 0.00004 0.00001 2.74540 R2 2.85715 0.00000 0.00001 -0.00001 0.00000 2.85715 R3 2.06142 -0.00004 0.00007 -0.00018 -0.00011 2.06130 R4 2.06202 0.00004 -0.00004 0.00013 0.00010 2.06211 R5 2.53533 0.00002 -0.00003 0.00007 0.00004 2.53537 R6 2.27967 -0.00016 0.00001 -0.00013 -0.00012 2.27955 R7 2.73934 0.00004 0.00001 0.00014 0.00015 2.73949 R8 2.06396 -0.00000 0.00001 -0.00002 -0.00001 2.06395 R9 2.06210 -0.00002 0.00001 -0.00006 -0.00005 2.06205 R10 2.06201 0.00002 0.00002 0.00003 0.00005 2.06207 R11 2.26436 0.00006 0.00001 0.00006 0.00007 2.26444 R12 2.01015 0.00002 0.00001 0.00006 0.00007 2.01021 A1 1.87657 -0.00002 -0.00003 -0.00011 -0.00013 1.87644 A2 1.89330 0.00005 -0.00047 0.00106 0.00059 1.89389 A3 1.88809 -0.00006 0.00046 -0.00123 -0.00077 1.88731 A4 1.96006 -0.00007 -0.00004 -0.00025 -0.00029 1.95977 A5 1.95918 0.00009 0.00012 0.00031 0.00042 1.95960 A6 1.88450 0.00001 -0.00004 0.00021 0.00017 1.88467 A7 2.02119 -0.00008 -0.00011 -0.00021 -0.00032 2.02087 A8 2.18367 -0.00015 -0.00014 -0.00040 -0.00050 2.18316 A9 1.94119 0.00006 0.00010 0.00004 0.00017 1.94136 A10 2.15830 0.00009 -0.00013 0.00037 0.00027 2.15857 A11 1.91071 -0.00001 -0.00002 -0.00005 -0.00007 1.91065 A12 1.93901 -0.00003 -0.00010 0.00001 -0.00009 1.93893 A13 1.93778 0.00003 0.00012 -0.00000 0.00012 1.93790 A14 1.89073 0.00002 -0.00003 0.00018 0.00016 1.89088 A15 1.89039 -0.00001 0.00003 -0.00012 -0.00009 1.89030 A16 1.89395 -0.00000 -0.00000 -0.00003 -0.00003 1.89392 A17 3.19496 -0.00014 -0.00010 -0.00248 -0.00257 3.19239 A18 3.13964 0.00001 0.00010 0.00103 0.00114 3.14077 A19 3.12176 -0.00022 -0.00014 -0.00328 -0.00342 3.11834 A20 3.14680 -0.00013 -0.00081 -0.00730 -0.00811 3.13869 D1 3.13014 -0.00004 0.00203 -0.01434 -0.01232 3.11782 D2 -1.02943 -0.00011 0.00169 -0.01409 -0.01240 -1.04183 D3 1.01058 -0.00010 0.00164 -0.01394 -0.01230 0.99828 D4 -3.13915 0.00002 -0.00043 0.00151 0.00108 -3.13807 D5 -1.05168 0.00002 -0.00054 0.00171 0.00117 -1.05050 D6 1.05775 0.00002 -0.00053 0.00169 0.00116 1.05891 D7 1.06262 0.00000 0.00018 0.00042 0.00061 1.06322 D8 -3.13310 0.00000 0.00007 0.00063 0.00070 -3.13239 D9 -1.02367 0.00000 0.00008 0.00060 0.00069 -1.02298 D10 -1.06466 -0.00001 0.00018 0.00011 0.00028 -1.06438 D11 1.02281 -0.00001 0.00007 0.00031 0.00038 1.02319 D12 3.13224 -0.00001 0.00008 0.00029 0.00036 3.13260 D13 0.10472 -0.00226 -0.00000 0.00000 -0.00000 0.10472 D14 -3.04444 -0.00184 -0.00688 0.00029 -0.00659 -3.05103 D15 3.13312 0.00046 -0.00770 0.00033 -0.00738 3.12574 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.028331 0.001800 NO RMS Displacement 0.006291 0.001200 NO Predicted change in Energy=-7.776870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000336 -0.005497 0.000231 2 8 0 0.002264 0.067700 1.451191 3 6 0 1.210037 0.046605 2.035054 4 8 0 2.264048 0.076272 1.449131 5 6 0 -1.441901 -0.002354 -0.453539 6 1 0 -1.480766 -0.060294 -1.543504 7 1 0 -1.984044 -0.856565 -0.044756 8 1 0 -1.948939 0.911815 -0.140613 9 1 0 0.558712 0.846306 -0.390253 10 1 0 0.524775 -0.915878 -0.294622 11 6 0 1.094217 0.001929 3.479404 12 6 0 1.062399 -0.036828 4.676642 13 1 0 1.033847 -0.073212 5.739395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452806 0.000000 3 C 2.367825 1.341662 0.000000 4 O 2.688939 2.261801 1.206286 0.000000 5 C 1.511941 2.391342 3.637069 4.166581 0.000000 6 H 2.140044 3.344243 4.478608 4.795639 1.092196 7 H 2.159654 2.652837 3.917076 4.598715 1.091192 8 H 2.158928 2.655855 3.932079 4.579812 1.091199 9 H 1.090793 2.075278 2.635500 2.623825 2.174093 10 H 1.091223 2.070822 2.612154 2.655204 2.174303 11 C 3.647091 2.304416 1.449674 2.344363 4.679739 12 C 4.795599 3.396814 2.647025 3.445806 5.708893 13 H 5.831871 4.412790 3.710463 4.465658 6.669841 6 7 8 9 10 6 H 0.000000 7 H 1.770193 0.000000 8 H 1.769826 1.771324 0.000000 9 H 2.512247 3.079732 2.520897 0.000000 10 H 2.512753 2.521928 3.079519 1.765103 0.000000 11 C 5.644822 4.757353 4.815933 3.996746 3.925545 12 C 6.720004 5.678414 5.759690 5.167886 5.076931 13 H 7.704808 6.570975 6.666467 6.216417 6.113803 11 12 13 11 C 0.000000 12 C 1.198288 0.000000 13 H 2.262046 1.063759 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4636944 1.4848053 1.2264103 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4232386143 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000069 -0.004414 -0.000254 Rot= 0.999997 0.000941 0.000010 0.002122 Ang= 0.27 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) = -344.635558996 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0039 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 6 0.000069562 0.001245789 -0.000062712 2 8 -0.000119482 -0.002984350 0.000093273 3 6 0.000098651 0.003142656 0.000096992 4 8 -0.000027957 -0.001818255 -0.000073663 5 6 -0.000003591 0.000040578 -0.000001351 6 1 -0.000000477 0.000008326 -0.000005398 7 1 0.000019858 0.000000870 0.000002325 8 1 -0.000018781 0.000003717 -0.000003516 9 1 -0.000019937 0.000067477 0.000036959 10 1 0.000027632 0.000071654 -0.000060533 11 6 -0.000056422 0.000302043 0.000013419 12 6 0.000047961 -0.000141183 -0.000032668 13 1 -0.000017017 0.000060678 -0.000003127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003142656 RMS 0.000781813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002361773 RMS 0.000433735 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 2 out of 61 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= -9.35D-06 DEPred=-7.78D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 3.1040D-01 7.6336D-02 Trust test= 1.20D+00 RLast= 2.54D-02 DXMaxT set to 1.85D-01 ITU= 1 1 0 Eigenvalues --- 0.00481 0.00610 0.01154 0.03611 0.04547 Eigenvalues --- 0.05020 0.05617 0.05674 0.05860 0.06204 Eigenvalues --- 0.07716 0.11276 0.13778 0.15992 0.15999 Eigenvalues --- 0.16005 0.21922 0.24949 0.25080 0.25238 Eigenvalues --- 0.31154 0.34559 0.34671 0.34675 0.34689 Eigenvalues --- 0.34776 0.37785 0.38044 0.38327 0.56853 Eigenvalues --- 1.01639 1.057911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.26303971D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71101 -0.71101 Iteration 1 RMS(Cart)= 0.00738339 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00004742 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74540 0.00002 0.00001 0.00007 0.00008 2.74549 R2 2.85715 0.00001 0.00000 0.00002 0.00002 2.85718 R3 2.06130 0.00003 -0.00008 0.00016 0.00008 2.06138 R4 2.06211 -0.00003 0.00007 -0.00015 -0.00008 2.06203 R5 2.53537 0.00002 0.00003 0.00003 0.00006 2.53543 R6 2.27955 -0.00003 -0.00009 -0.00000 -0.00009 2.27946 R7 2.73949 -0.00003 0.00011 -0.00023 -0.00012 2.73936 R8 2.06395 0.00000 -0.00001 0.00003 0.00002 2.06397 R9 2.06205 -0.00001 -0.00004 -0.00002 -0.00006 2.06200 R10 2.06207 0.00001 0.00004 0.00001 0.00005 2.06211 R11 2.26444 -0.00003 0.00005 -0.00011 -0.00006 2.26438 R12 2.01021 -0.00000 0.00005 -0.00007 -0.00003 2.01018 A1 1.87644 -0.00000 -0.00010 0.00013 0.00004 1.87647 A2 1.89389 -0.00006 0.00042 -0.00133 -0.00091 1.89298 A3 1.88731 0.00007 -0.00055 0.00165 0.00110 1.88841 A4 1.95977 -0.00002 -0.00020 -0.00053 -0.00073 1.95903 A5 1.95960 0.00001 0.00030 0.00032 0.00062 1.96021 A6 1.88467 -0.00000 0.00012 -0.00021 -0.00009 1.88458 A7 2.02087 -0.00002 -0.00023 0.00015 -0.00007 2.02079 A8 2.18316 -0.00000 -0.00036 0.00023 -0.00014 2.18302 A9 1.94136 -0.00002 0.00012 -0.00030 -0.00019 1.94117 A10 2.15857 0.00003 0.00019 0.00005 0.00023 2.15880 A11 1.91065 0.00000 -0.00005 0.00006 0.00001 1.91066 A12 1.93893 -0.00003 -0.00006 -0.00020 -0.00026 1.93867 A13 1.93790 0.00003 0.00008 0.00017 0.00025 1.93815 A14 1.89088 0.00001 0.00011 -0.00001 0.00010 1.89098 A15 1.89030 -0.00001 -0.00006 -0.00005 -0.00011 1.89018 A16 1.89392 0.00000 -0.00002 0.00003 0.00001 1.89393 A17 3.19239 0.00002 -0.00183 0.00202 0.00019 3.19258 A18 3.14077 0.00000 0.00081 -0.00082 -0.00001 3.14076 A19 3.11834 -0.00005 -0.00243 -0.00014 -0.00257 3.11577 A20 3.13869 0.00007 -0.00577 0.01661 0.01084 3.14954 D1 3.11782 -0.00001 -0.00876 -0.00247 -0.01122 3.10660 D2 -1.04183 -0.00006 -0.00882 -0.00379 -0.01261 -1.05444 D3 0.99828 -0.00006 -0.00875 -0.00386 -0.01261 0.98567 D4 -3.13807 -0.00006 0.00076 -0.00196 -0.00119 -3.13926 D5 -1.05050 -0.00006 0.00083 -0.00206 -0.00122 -1.05173 D6 1.05891 -0.00006 0.00082 -0.00203 -0.00121 1.05769 D7 1.06322 0.00002 0.00043 -0.00009 0.00034 1.06356 D8 -3.13239 0.00002 0.00050 -0.00019 0.00031 -3.13209 D9 -1.02298 0.00002 0.00049 -0.00017 0.00031 -1.02267 D10 -1.06438 0.00003 0.00020 0.00034 0.00054 -1.06384 D11 1.02319 0.00003 0.00027 0.00024 0.00051 1.02370 D12 3.13260 0.00003 0.00026 0.00026 0.00052 3.13312 D13 0.10472 -0.00236 -0.00000 0.00000 -0.00000 0.10472 D14 -3.05103 -0.00154 -0.00469 -0.00165 -0.00633 -3.05736 D15 3.12574 0.00092 -0.00525 -0.00185 -0.00710 3.11864 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.029106 0.001800 NO RMS Displacement 0.007384 0.001200 NO Predicted change in Energy=-3.128138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000488 -0.001427 -0.000045 2 8 0 0.002812 0.068911 1.451099 3 6 0 1.210411 0.037793 2.034945 4 8 0 2.264502 0.060870 1.448966 5 6 0 -1.441958 -0.002966 -0.453200 6 1 0 -1.481065 -0.057676 -1.543335 7 1 0 -1.980055 -0.860805 -0.046758 8 1 0 -1.952962 0.907998 -0.137307 9 1 0 0.554366 0.854406 -0.388226 10 1 0 0.529323 -0.908158 -0.298115 11 6 0 1.094057 -0.000307 3.479375 12 6 0 1.062621 -0.035797 4.676695 13 1 0 1.032447 -0.062843 5.739667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452849 0.000000 3 C 2.367834 1.341693 0.000000 4 O 2.688731 2.261705 1.206239 0.000000 5 C 1.511953 2.391418 3.636975 4.166552 0.000000 6 H 2.140072 3.344331 4.478532 4.795538 1.092207 7 H 2.159459 2.653245 3.914082 4.593794 1.091161 8 H 2.159135 2.655589 3.934828 4.584855 1.091224 9 H 1.090833 2.074688 2.639888 2.632401 2.173619 10 H 1.091180 2.071625 2.608041 2.646158 2.174712 11 C 3.647226 2.304238 1.449609 2.344407 4.679372 12 C 4.795957 3.396856 2.646904 3.445591 5.708749 13 H 5.832067 4.412405 3.710358 4.465801 6.669173 6 7 8 9 10 6 H 0.000000 7 H 1.770240 0.000000 8 H 1.769782 1.771326 0.000000 9 H 2.511803 3.079260 2.520422 0.000000 10 H 2.513076 2.522380 3.079939 1.765044 0.000000 11 C 5.644657 4.756494 4.815572 3.997516 3.925882 12 C 6.720088 5.678867 5.758395 5.167611 5.078795 13 H 7.704536 6.572261 6.662884 6.214577 6.117393 11 12 13 11 C 0.000000 12 C 1.198258 0.000000 13 H 2.261996 1.063744 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4638044 1.4848771 1.2264225 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4262975463 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.27D-06 NBF= 225 NBsUse= 224 1.00D-06 EigRej= 9.93D-07 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000091 -0.005144 0.000015 Rot= 0.999998 0.000697 -0.000017 0.002064 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) = -344.635540908 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0039 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 6 0.000064555 0.001367418 -0.000060552 2 8 -0.000135953 -0.003284356 0.000040644 3 6 0.000027067 0.004017232 0.000102886 4 8 0.000035553 -0.002115217 -0.000092491 5 6 -0.000000380 0.000014605 0.000004791 6 1 0.000002821 -0.000001577 0.000004612 7 1 -0.000010688 -0.000013663 -0.000005038 8 1 0.000007230 -0.000008732 0.000006611 9 1 0.000037306 0.000046900 0.000005275 10 1 -0.000019733 0.000055965 -0.000005771 11 6 -0.000002255 -0.000157331 -0.000026325 12 6 -0.000030206 0.000179590 0.000028796 13 1 0.000024683 -0.000100834 -0.000003437 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017232 RMS 0.000925375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002458317 RMS 0.000448626 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 2 out of 61 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= 1.81D-05 DEPred=-3.13D-06 R=-5.78D+00 Trust test=-5.78D+00 RLast= 2.58D-02 DXMaxT set to 9.23D-02 ITU= -1 1 1 0 Eigenvalues --- 0.00321 0.00608 0.01396 0.03615 0.04688 Eigenvalues --- 0.04729 0.05620 0.05674 0.05855 0.06080 Eigenvalues --- 0.07715 0.11281 0.13987 0.15999 0.16000 Eigenvalues --- 0.16011 0.21924 0.24948 0.25158 0.25201 Eigenvalues --- 0.31155 0.34560 0.34673 0.34675 0.34689 Eigenvalues --- 0.34935 0.37799 0.38043 0.38322 0.56846 Eigenvalues --- 1.01751 1.057931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.54182905D-06. DidBck=T Rises=T En-DIIS coefs: 0.34068 0.00000 0.65932 Iteration 1 RMS(Cart)= 0.00261354 RMS(Int)= 0.00001103 Iteration 2 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74549 -0.00002 -0.00006 0.00002 -0.00005 2.74544 R2 2.85718 -0.00000 -0.00002 0.00002 0.00000 2.85718 R3 2.06138 0.00005 0.00003 0.00021 0.00024 2.06161 R4 2.06203 -0.00005 -0.00001 -0.00024 -0.00025 2.06178 R5 2.53543 0.00001 -0.00007 0.00011 0.00005 2.53548 R6 2.27946 0.00004 0.00014 -0.00010 0.00003 2.27950 R7 2.73936 0.00000 -0.00002 0.00006 0.00005 2.73941 R8 2.06397 -0.00000 -0.00001 -0.00001 -0.00002 2.06395 R9 2.06200 0.00001 0.00007 -0.00003 0.00004 2.06204 R10 2.06211 -0.00001 -0.00007 0.00006 -0.00001 2.06211 R11 2.26438 0.00002 -0.00001 0.00006 0.00005 2.26443 R12 2.01018 -0.00000 -0.00002 0.00005 0.00002 2.01021 A1 1.87647 -0.00001 0.00007 -0.00020 -0.00014 1.87634 A2 1.89298 -0.00003 0.00021 -0.00113 -0.00092 1.89206 A3 1.88841 0.00003 -0.00021 0.00105 0.00084 1.88925 A4 1.95903 0.00002 0.00067 -0.00076 -0.00009 1.95895 A5 1.96021 -0.00000 -0.00068 0.00104 0.00036 1.96057 A6 1.88458 -0.00001 -0.00006 -0.00001 -0.00007 1.88451 A7 2.02079 -0.00001 0.00026 -0.00046 -0.00021 2.02059 A8 2.18302 0.00003 0.00043 -0.00035 0.00009 2.18311 A9 1.94117 -0.00001 0.00001 0.00001 0.00004 1.94121 A10 2.15880 -0.00000 -0.00033 0.00020 -0.00011 2.15868 A11 1.91066 -0.00000 0.00004 -0.00009 -0.00006 1.91060 A12 1.93867 0.00001 0.00023 -0.00023 -0.00001 1.93866 A13 1.93815 -0.00001 -0.00024 0.00028 0.00004 1.93818 A14 1.89098 -0.00001 -0.00017 0.00015 -0.00002 1.89096 A15 1.89018 0.00001 0.00013 -0.00009 0.00005 1.89023 A16 1.89393 -0.00000 0.00001 -0.00001 -0.00000 1.89393 A17 3.19258 0.00003 0.00157 -0.00098 0.00059 3.19317 A18 3.14076 -0.00001 -0.00074 0.00042 -0.00032 3.14044 A19 3.11577 -0.00002 0.00395 -0.00491 -0.00097 3.11481 A20 3.14954 -0.00012 -0.00180 -0.01132 -0.01313 3.13641 D1 3.10660 -0.00001 0.01552 -0.02004 -0.00452 3.10208 D2 -1.05444 -0.00000 0.01649 -0.02173 -0.00524 -1.05968 D3 0.98567 -0.00001 0.01642 -0.02177 -0.00535 0.98032 D4 -3.13926 -0.00002 0.00008 -0.00160 -0.00152 -3.14079 D5 -1.05173 -0.00002 0.00003 -0.00162 -0.00159 -1.05331 D6 1.05769 -0.00002 0.00004 -0.00161 -0.00157 1.05613 D7 1.06356 0.00001 -0.00062 0.00037 -0.00025 1.06331 D8 -3.13209 0.00001 -0.00066 0.00035 -0.00031 -3.13240 D9 -1.02267 0.00001 -0.00066 0.00036 -0.00030 -1.02296 D10 -1.06384 0.00000 -0.00054 0.00018 -0.00036 -1.06421 D11 1.02370 0.00000 -0.00059 0.00016 -0.00043 1.02327 D12 3.13312 0.00000 -0.00058 0.00017 -0.00041 3.13271 D13 0.10472 -0.00246 0.00000 0.00000 0.00000 0.10472 D14 -3.05736 -0.00127 0.00852 -0.00774 0.00077 -3.05659 D15 3.11864 0.00133 0.00955 -0.00868 0.00087 3.11951 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.010234 0.001800 NO RMS Displacement 0.002615 0.001200 NO Predicted change in Energy=-5.325186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000513 -0.000411 -0.000129 2 8 0 0.002486 0.072603 1.450858 3 6 0 1.209836 0.037701 2.035061 4 8 0 2.264216 0.055455 1.449379 5 6 0 -1.441897 -0.003498 -0.453395 6 1 0 -1.480805 -0.058672 -1.543503 7 1 0 -1.979198 -0.861745 -0.046700 8 1 0 -1.953835 0.907065 -0.137875 9 1 0 0.553657 0.855792 -0.388893 10 1 0 0.530397 -0.906671 -0.297282 11 6 0 1.093032 0.001679 3.479533 12 6 0 1.062125 -0.032683 4.676926 13 1 0 1.034458 -0.066615 5.739779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452824 0.000000 3 C 2.367681 1.341718 0.000000 4 O 2.688595 2.261796 1.206257 0.000000 5 C 1.511955 2.391279 3.636730 4.166449 0.000000 6 H 2.140024 3.344186 4.478276 4.795367 1.092196 7 H 2.159472 2.653819 3.913141 4.591957 1.091183 8 H 2.159158 2.654730 3.935259 4.586564 1.091219 9 H 1.090958 2.074093 2.641099 2.635488 2.173655 10 H 1.091047 2.072115 2.606396 2.642469 2.174864 11 C 3.647142 2.304309 1.449634 2.344374 4.679083 12 C 4.796134 3.397269 2.646927 3.445265 5.708868 13 H 5.832664 4.413524 3.710333 4.464834 6.670212 6 7 8 9 10 6 H 0.000000 7 H 1.770238 0.000000 8 H 1.769801 1.771340 0.000000 9 H 2.511653 3.079347 2.520547 0.000000 10 H 2.513384 2.522474 3.080009 1.764996 0.000000 11 C 5.644392 4.755882 4.815471 3.998144 3.925046 12 C 6.720186 5.678875 5.758598 5.168216 5.078320 13 H 7.705376 6.572495 6.665191 6.216320 6.116035 11 12 13 11 C 0.000000 12 C 1.198285 0.000000 13 H 2.262037 1.063755 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4653067 1.4848027 1.2264512 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4273757821 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.27D-06 NBF= 225 NBsUse= 224 1.00D-06 EigRej= 9.93D-07 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000221 -0.001038 0.000009 Rot= 1.000000 0.000513 0.000057 0.000819 Ang= 0.11 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) = -344.635540866 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0039 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 6 0.000049088 0.001641173 -0.000065985 2 8 -0.000079918 -0.003381761 0.000061767 3 6 0.000014097 0.004008794 0.000130299 4 8 -0.000018220 -0.002089919 -0.000081878 5 6 0.000007045 -0.000015578 -0.000012854 6 1 -0.000006827 -0.000002409 -0.000003452 7 1 -0.000005157 -0.000003087 -0.000006152 8 1 0.000013585 -0.000007252 0.000003999 9 1 0.000000205 -0.000024211 -0.000047177 10 1 -0.000003727 -0.000021167 0.000033600 11 6 0.000018764 -0.000039506 0.000016698 12 6 0.000047195 -0.000193431 -0.000022599 13 1 -0.000036129 0.000128353 -0.000006267 ------------------------------------------------------------------- Cartesian Forces: Max 0.004008794 RMS 0.000942916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002446572 RMS 0.000446619 Search for a local minimum. Step number 5 out of a maximum of 57 on scan point 2 out of 61 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= 4.20D-08 DEPred=-5.33D-07 R=-7.89D-02 Trust test=-7.89D-02 RLast= 1.62D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 0 Eigenvalues --- 0.00279 0.00604 0.01935 0.03654 0.04615 Eigenvalues --- 0.05473 0.05662 0.05683 0.05853 0.06006 Eigenvalues --- 0.07691 0.11279 0.14053 0.15999 0.16007 Eigenvalues --- 0.16036 0.21941 0.25004 0.25176 0.25283 Eigenvalues --- 0.31155 0.34560 0.34674 0.34681 0.34689 Eigenvalues --- 0.34795 0.37803 0.38047 0.38327 0.56850 Eigenvalues --- 1.01780 1.058091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.50989574D-06. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36028 0.00000 0.00000 0.63972 Iteration 1 RMS(Cart)= 0.00946121 RMS(Int)= 0.00004201 Iteration 2 RMS(Cart)= 0.00008562 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74544 0.00002 -0.00003 0.00000 -0.00003 2.74541 R2 2.85718 -0.00000 -0.00002 0.00000 -0.00002 2.85716 R3 2.06161 -0.00000 -0.00013 0.00000 -0.00013 2.06149 R4 2.06178 0.00001 0.00015 0.00000 0.00015 2.06193 R5 2.53548 -0.00001 -0.00009 0.00000 -0.00009 2.53539 R6 2.27950 -0.00001 0.00011 0.00000 0.00011 2.27961 R7 2.73941 -0.00001 -0.00005 0.00000 -0.00005 2.73936 R8 2.06395 0.00000 0.00001 0.00000 0.00001 2.06396 R9 2.06204 0.00000 0.00004 0.00000 0.00004 2.06208 R10 2.06211 -0.00001 -0.00006 0.00000 -0.00006 2.06205 R11 2.26443 -0.00003 -0.00004 0.00000 -0.00004 2.26439 R12 2.01021 -0.00001 -0.00004 0.00000 -0.00004 2.01017 A1 1.87634 0.00002 0.00015 0.00000 0.00015 1.87649 A2 1.89206 0.00004 0.00079 0.00000 0.00079 1.89286 A3 1.88925 -0.00004 -0.00074 0.00000 -0.00074 1.88850 A4 1.95895 -0.00001 0.00071 0.00000 0.00071 1.95966 A5 1.96057 -0.00001 -0.00089 0.00000 -0.00089 1.95968 A6 1.88451 0.00000 -0.00001 0.00000 -0.00001 1.88450 A7 2.02059 0.00005 0.00038 0.00000 0.00038 2.02097 A8 2.18311 0.00000 0.00036 0.00000 0.00036 2.18347 A9 1.94121 0.00001 -0.00001 0.00000 -0.00001 1.94121 A10 2.15868 0.00000 -0.00025 0.00000 -0.00024 2.15844 A11 1.91060 0.00001 0.00007 0.00000 0.00007 1.91067 A12 1.93866 0.00001 0.00022 0.00000 0.00022 1.93889 A13 1.93818 -0.00002 -0.00026 0.00000 -0.00026 1.93793 A14 1.89096 -0.00001 -0.00015 0.00000 -0.00015 1.89081 A15 1.89023 0.00000 0.00010 0.00000 0.00010 1.89033 A16 1.89393 0.00000 0.00001 0.00000 0.00001 1.89394 A17 3.19317 -0.00001 0.00115 0.00000 0.00115 3.19431 A18 3.14044 0.00001 -0.00051 0.00000 -0.00051 3.13993 A19 3.11481 0.00008 0.00445 0.00000 0.00445 3.11926 A20 3.13641 0.00016 0.00665 0.00000 0.00665 3.14306 D1 3.10208 -0.00001 0.01795 0.00000 0.01795 3.12003 D2 -1.05968 0.00000 0.01935 0.00000 0.01935 -1.04033 D3 0.98032 0.00001 0.01936 0.00000 0.01936 0.99967 D4 -3.14079 0.00003 0.00105 0.00000 0.00105 -3.13974 D5 -1.05331 0.00003 0.00105 0.00000 0.00105 -1.05226 D6 1.05613 0.00003 0.00104 0.00000 0.00104 1.05717 D7 1.06331 -0.00002 -0.00044 0.00000 -0.00044 1.06287 D8 -3.13240 -0.00002 -0.00044 0.00000 -0.00044 -3.13285 D9 -1.02296 -0.00002 -0.00045 0.00000 -0.00045 -1.02341 D10 -1.06421 -0.00001 -0.00029 0.00000 -0.00029 -1.06450 D11 1.02327 -0.00001 -0.00030 0.00000 -0.00030 1.02297 D12 3.13271 -0.00001 -0.00030 0.00000 -0.00030 3.13241 D13 0.10472 -0.00245 0.00000 0.00000 0.00000 0.10472 D14 -3.05659 -0.00129 0.00777 0.00000 0.00777 -3.04882 D15 3.11951 0.00130 0.00871 0.00000 0.00871 3.12821 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.043302 0.001800 NO RMS Displacement 0.009462 0.001200 NO Predicted change in Energy=-3.425700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000220 -0.006732 0.000291 2 8 0 0.001994 0.067427 1.451203 3 6 0 1.209703 0.047993 2.035272 4 8 0 2.263982 0.078369 1.449806 5 6 0 -1.441920 -0.002229 -0.453794 6 1 0 -1.480613 -0.059136 -1.543824 7 1 0 -1.984656 -0.856539 -0.045970 8 1 0 -1.948471 0.911929 -0.140085 9 1 0 0.559279 0.844989 -0.389668 10 1 0 0.524124 -0.917125 -0.295121 11 6 0 1.093478 0.001172 3.479455 12 6 0 1.063306 -0.037895 4.676701 13 1 0 1.034560 -0.072224 5.739493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452808 0.000000 3 C 2.367909 1.341668 0.000000 4 O 2.689415 2.262015 1.206316 0.000000 5 C 1.511945 2.391391 3.637179 4.167000 0.000000 6 H 2.140070 3.344298 4.478750 4.796114 1.092200 7 H 2.159640 2.653681 3.918377 4.600253 1.091205 8 H 2.158944 2.655127 3.930983 4.579010 1.091188 9 H 1.090891 2.074603 2.634120 2.622476 2.174094 10 H 1.091127 2.071620 2.613848 2.657608 2.174291 11 C 3.646898 2.304243 1.449609 2.344252 4.679605 12 C 4.795825 3.397250 2.646876 3.444995 5.709589 13 H 5.832032 4.413063 3.710307 4.464927 6.670431 6 7 8 9 10 6 H 0.000000 7 H 1.770163 0.000000 8 H 1.769842 1.771340 0.000000 9 H 2.512106 3.079762 2.521028 0.000000 10 H 2.512842 2.521850 3.079481 1.764999 0.000000 11 C 5.644725 4.758068 4.814978 3.995937 3.926176 12 C 6.720632 5.680130 5.759722 5.167361 5.077674 13 H 7.705385 6.572853 6.666069 6.215608 6.114815 11 12 13 11 C 0.000000 12 C 1.198262 0.000000 13 H 2.261996 1.063735 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4662225 1.4845490 1.2263400 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4201113577 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.01D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000035 0.006779 0.000158 Rot= 0.999994 -0.001375 -0.000032 -0.003202 Ang= -0.40 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) = -344.635557336 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0039 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 6 0.000089298 0.001624658 -0.000103585 2 8 -0.000094849 -0.003066497 0.000047870 3 6 0.000113633 0.002770713 0.000080835 4 8 -0.000115159 -0.001703777 -0.000083765 5 6 -0.000004030 -0.000007650 0.000003810 6 1 0.000003146 0.000006416 -0.000002075 7 1 0.000012453 0.000009362 0.000004569 8 1 -0.000012399 0.000007605 -0.000003751 9 1 -0.000064001 -0.000003085 -0.000033597 10 1 0.000059249 -0.000013198 0.000045057 11 6 0.000044011 0.000438785 0.000017533 12 6 -0.000040867 -0.000041358 0.000014991 13 1 0.000009515 -0.000021973 0.000012110 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066497 RMS 0.000766327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002327113 RMS 0.000432371 Search for a local minimum. Step number 6 out of a maximum of 57 on scan point 2 out of 61 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= -1.65D-05 DEPred=-3.43D-06 R= 4.81D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 8.4090D-02 1.0735D-01 Trust test= 4.81D+00 RLast= 3.58D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 1 0 Eigenvalues --- 0.00277 0.00599 0.01951 0.03678 0.04744 Eigenvalues --- 0.05274 0.05627 0.05674 0.05861 0.06046 Eigenvalues --- 0.07744 0.11280 0.13973 0.15999 0.16007 Eigenvalues --- 0.16044 0.21940 0.24993 0.25121 0.25441 Eigenvalues --- 0.31155 0.34450 0.34560 0.34676 0.34683 Eigenvalues --- 0.34693 0.37807 0.38046 0.38368 0.56854 Eigenvalues --- 1.01716 1.058301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-8.74930706D-06. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=T Rises=T En-DIIS coefs: 0.10568 0.00000 0.00000 0.89432 0.00000 Iteration 1 RMS(Cart)= 0.00114995 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74541 0.00001 -0.00000 0.00000 -0.00000 2.74541 R2 2.85716 0.00000 -0.00001 0.00000 -0.00001 2.85715 R3 2.06149 -0.00002 -0.00017 0.00000 -0.00017 2.06132 R4 2.06193 0.00003 0.00016 0.00000 0.00016 2.06209 R5 2.53539 0.00001 -0.00001 0.00000 -0.00001 2.53538 R6 2.27961 -0.00010 -0.00005 0.00000 -0.00005 2.27956 R7 2.73936 0.00003 0.00011 0.00000 0.00011 2.73947 R8 2.06396 0.00000 -0.00001 0.00000 -0.00001 2.06395 R9 2.06208 -0.00001 -0.00002 0.00000 -0.00002 2.06206 R10 2.06205 0.00001 0.00002 0.00000 0.00002 2.06206 R11 2.26439 0.00003 0.00004 0.00000 0.00004 2.26443 R12 2.01017 0.00001 0.00004 0.00000 0.00004 2.01021 A1 1.87649 -0.00000 -0.00004 0.00000 -0.00004 1.87644 A2 1.89286 0.00005 0.00093 0.00000 0.00093 1.89378 A3 1.88850 -0.00005 -0.00107 0.00000 -0.00107 1.88744 A4 1.95966 -0.00005 0.00010 0.00000 0.00010 1.95976 A5 1.95968 0.00005 -0.00007 0.00000 -0.00007 1.95961 A6 1.88450 0.00000 0.00015 0.00000 0.00015 1.88465 A7 2.02097 -0.00004 -0.00009 0.00000 -0.00009 2.02088 A8 2.18347 -0.00010 -0.00028 0.00000 -0.00028 2.18320 A9 1.94121 0.00005 0.00014 0.00000 0.00014 1.94135 A10 2.15844 0.00006 0.00011 0.00000 0.00011 2.15855 A11 1.91067 -0.00000 -0.00002 0.00000 -0.00002 1.91065 A12 1.93889 -0.00001 0.00004 0.00000 0.00004 1.93892 A13 1.93793 0.00002 -0.00003 0.00000 -0.00003 1.93790 A14 1.89081 0.00001 0.00006 0.00000 0.00006 1.89087 A15 1.89033 -0.00001 -0.00003 0.00000 -0.00003 1.89030 A16 1.89394 -0.00000 -0.00002 0.00000 -0.00002 1.89392 A17 3.19431 -0.00010 -0.00172 0.00000 -0.00172 3.19259 A18 3.13993 0.00001 0.00076 0.00000 0.00076 3.14068 A19 3.11926 -0.00011 -0.00082 0.00000 -0.00082 3.11844 A20 3.14306 -0.00003 -0.00390 0.00000 -0.00390 3.13916 D1 3.12003 -0.00003 -0.00197 0.00000 -0.00197 3.11806 D2 -1.04033 -0.00007 -0.00135 0.00000 -0.00135 -1.04167 D3 0.99967 -0.00006 -0.00125 0.00000 -0.00125 0.99842 D4 -3.13974 0.00002 0.00149 0.00000 0.00149 -3.13825 D5 -1.05226 0.00002 0.00157 0.00000 0.00157 -1.05069 D6 1.05717 0.00002 0.00156 0.00000 0.00156 1.05872 D7 1.06287 -0.00001 0.00032 0.00000 0.00032 1.06318 D8 -3.13285 -0.00001 0.00040 0.00000 0.00040 -3.13244 D9 -1.02341 -0.00001 0.00039 0.00000 0.00039 -1.02303 D10 -1.06450 -0.00001 0.00011 0.00000 0.00011 -1.06439 D11 1.02297 -0.00001 0.00019 0.00000 0.00019 1.02317 D12 3.13241 -0.00001 0.00017 0.00000 0.00017 3.13258 D13 0.10472 -0.00233 -0.00000 0.00000 -0.00000 0.10472 D14 -3.04882 -0.00165 -0.00198 0.00000 -0.00198 -3.05080 D15 3.12821 0.00076 -0.00222 0.00000 -0.00222 3.12600 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003535 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-1.567639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000324 -0.005627 0.000238 2 8 0 0.002236 0.067671 1.451192 3 6 0 1.210002 0.046753 2.035077 4 8 0 2.264042 0.076498 1.449203 5 6 0 -1.441903 -0.002342 -0.453566 6 1 0 -1.480750 -0.060172 -1.543538 7 1 0 -1.984107 -0.856565 -0.044885 8 1 0 -1.948891 0.911824 -0.140557 9 1 0 0.558770 0.846169 -0.390191 10 1 0 0.524708 -0.916007 -0.294675 11 6 0 1.094139 0.001849 3.479409 12 6 0 1.062495 -0.036942 4.676648 13 1 0 1.033922 -0.073110 5.739405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452806 0.000000 3 C 2.367834 1.341663 0.000000 4 O 2.688989 2.261824 1.206289 0.000000 5 C 1.511941 2.391347 3.637081 4.166626 0.000000 6 H 2.140047 3.344249 4.478624 4.795690 1.092196 7 H 2.159652 2.652926 3.917213 4.598877 1.091193 8 H 2.158930 2.655778 3.931964 4.579728 1.091198 9 H 1.090804 2.075206 2.635354 2.623683 2.174093 10 H 1.091213 2.070906 2.612333 2.655459 2.174302 11 C 3.647070 2.304398 1.449667 2.344351 4.679724 12 C 4.795623 3.396860 2.647010 3.445720 5.708967 13 H 5.831889 4.412819 3.710447 4.465581 6.669903 6 7 8 9 10 6 H 0.000000 7 H 1.770190 0.000000 8 H 1.769828 1.771325 0.000000 9 H 2.512232 3.079735 2.520911 0.000000 10 H 2.512762 2.521920 3.079515 1.765092 0.000000 11 C 5.644812 4.757428 4.815832 3.996661 3.925612 12 C 6.720071 5.678595 5.759693 5.167831 5.077010 13 H 7.704869 6.571173 6.666425 6.216332 6.113911 11 12 13 11 C 0.000000 12 C 1.198285 0.000000 13 H 2.262041 1.063756 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4639606 1.4847782 1.2264027 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4229031267 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000057 -0.000532 -0.000152 Rot= 1.000000 0.000148 -0.000008 0.000285 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) = -344.635558919 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0039 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 6 0.000071633 0.001285828 -0.000067034 2 8 -0.000116845 -0.002993038 0.000088448 3 6 0.000100215 0.003103345 0.000095321 4 8 -0.000037174 -0.001806154 -0.000074749 5 6 -0.000003640 0.000035467 -0.000000808 6 1 -0.000000091 0.000008124 -0.000005041 7 1 0.000019079 0.000001771 0.000002561 8 1 -0.000018108 0.000004135 -0.000003538 9 1 -0.000024589 0.000060025 0.000029511 10 1 0.000030978 0.000062688 -0.000049361 11 6 -0.000045805 0.000316488 0.000013887 12 6 0.000038552 -0.000130623 -0.000027645 13 1 -0.000014204 0.000051944 -0.000001553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003103345 RMS 0.000779562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358111 RMS 0.000433230 Search for a local minimum. Step number 7 out of a maximum of 57 on scan point 2 out of 61 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 4 5 6 7 DE= -1.58D-06 DEPred=-1.57D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-03 DXNew= 1.4142D-01 2.0211D-02 Trust test= 1.01D+00 RLast= 6.74D-03 DXMaxT set to 8.41D-02 ITU= 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00280 0.00591 0.01970 0.03666 0.04707 Eigenvalues --- 0.05222 0.05621 0.05674 0.05861 0.06144 Eigenvalues --- 0.07737 0.11279 0.13945 0.15999 0.16006 Eigenvalues --- 0.16081 0.21941 0.24987 0.25023 0.25547 Eigenvalues --- 0.31156 0.34216 0.34560 0.34676 0.34685 Eigenvalues --- 0.34695 0.37805 0.38044 0.38361 0.56855 Eigenvalues --- 1.01670 1.058401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.71787629D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: -0.49739 0.41497 0.68192 0.40049 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00837017 RMS(Int)= 0.00003106 Iteration 2 RMS(Cart)= 0.00005560 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74541 0.00002 0.00006 -0.00001 0.00005 2.74546 R2 2.85715 0.00001 0.00003 -0.00001 0.00002 2.85717 R3 2.06132 0.00002 0.00029 -0.00001 0.00028 2.06160 R4 2.06209 -0.00002 -0.00031 0.00002 -0.00028 2.06181 R5 2.53538 0.00002 0.00010 -0.00001 0.00009 2.53547 R6 2.27956 -0.00004 -0.00006 -0.00001 -0.00007 2.27948 R7 2.73947 -0.00002 -0.00013 0.00003 -0.00010 2.73937 R8 2.06395 0.00000 0.00001 -0.00000 0.00001 2.06396 R9 2.06206 -0.00001 -0.00003 0.00001 -0.00001 2.06204 R10 2.06206 0.00001 0.00004 -0.00003 0.00001 2.06208 R11 2.26443 -0.00003 -0.00004 0.00001 -0.00003 2.26440 R12 2.01021 -0.00000 -0.00003 -0.00000 -0.00003 2.01018 A1 1.87644 -0.00000 -0.00004 0.00004 -0.00001 1.87644 A2 1.89378 -0.00004 -0.00188 0.00073 -0.00115 1.89263 A3 1.88744 0.00005 0.00207 -0.00076 0.00130 1.88874 A4 1.95976 -0.00002 -0.00088 0.00016 -0.00072 1.95903 A5 1.95961 0.00002 0.00093 -0.00018 0.00075 1.96036 A6 1.88465 -0.00000 -0.00018 0.00002 -0.00017 1.88448 A7 2.02088 -0.00002 -0.00019 0.00008 -0.00011 2.02076 A8 2.18320 -0.00001 -0.00001 -0.00009 -0.00010 2.18310 A9 1.94135 -0.00001 -0.00022 0.00011 -0.00010 1.94125 A10 2.15855 0.00004 0.00014 -0.00001 0.00013 2.15869 A11 1.91065 0.00000 -0.00002 0.00002 0.00000 1.91065 A12 1.93892 -0.00003 -0.00029 0.00010 -0.00019 1.93873 A13 1.93790 0.00003 0.00030 -0.00012 0.00018 1.93808 A14 1.89087 0.00001 0.00008 -0.00003 0.00005 1.89092 A15 1.89030 -0.00001 -0.00008 0.00003 -0.00006 1.89025 A16 1.89392 0.00000 0.00002 0.00000 0.00002 1.89394 A17 3.19259 0.00000 0.00110 -0.00067 0.00044 3.19303 A18 3.14068 0.00000 -0.00045 0.00025 -0.00020 3.14048 A19 3.11844 -0.00006 -0.00321 0.00031 -0.00289 3.11555 A20 3.13916 0.00006 0.00390 0.00046 0.00436 3.14352 D1 3.11806 -0.00001 -0.01467 -0.00099 -0.01566 3.10240 D2 -1.04167 -0.00006 -0.01683 -0.00036 -0.01719 -1.05887 D3 0.99842 -0.00006 -0.01694 -0.00036 -0.01730 0.98112 D4 -3.13825 -0.00005 -0.00276 0.00060 -0.00216 -3.14041 D5 -1.05069 -0.00005 -0.00286 0.00064 -0.00222 -1.05290 D6 1.05872 -0.00005 -0.00283 0.00063 -0.00220 1.05652 D7 1.06318 0.00002 0.00010 -0.00041 -0.00031 1.06287 D8 -3.13244 0.00002 0.00000 -0.00037 -0.00037 -3.13281 D9 -1.02303 0.00002 0.00003 -0.00039 -0.00036 -1.02339 D10 -1.06439 0.00003 0.00030 -0.00042 -0.00012 -1.06451 D11 1.02317 0.00002 0.00020 -0.00038 -0.00017 1.02299 D12 3.13258 0.00002 0.00023 -0.00039 -0.00016 3.13242 D13 0.10472 -0.00236 0.00000 0.00000 -0.00000 0.10472 D14 -3.05080 -0.00155 -0.00576 0.00134 -0.00441 -3.05521 D15 3.12600 0.00090 -0.00646 0.00151 -0.00495 3.12105 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.037635 0.001800 NO RMS Displacement 0.008370 0.001200 NO Predicted change in Energy=-2.851879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000514 -0.000249 -0.000125 2 8 0 0.002795 0.072819 1.450867 3 6 0 1.210187 0.038431 2.035001 4 8 0 2.264513 0.056583 1.449247 5 6 0 -1.441944 -0.003467 -0.453224 6 1 0 -1.481036 -0.059076 -1.543308 7 1 0 -1.979297 -0.861497 -0.046133 8 1 0 -1.953710 0.907272 -0.137979 9 1 0 0.553829 0.855507 -0.389606 10 1 0 0.530064 -0.906874 -0.296817 11 6 0 1.093497 0.000566 3.479414 12 6 0 1.062350 -0.034737 4.676760 13 1 0 1.033223 -0.065277 5.739663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452833 0.000000 3 C 2.367814 1.341711 0.000000 4 O 2.688793 2.261777 1.206251 0.000000 5 C 1.511950 2.391371 3.636869 4.166633 0.000000 6 H 2.140061 3.344284 4.478445 4.795612 1.092201 7 H 2.159517 2.653798 3.913284 4.592271 1.091186 8 H 2.159072 2.654931 3.935349 4.586542 1.091205 9 H 1.090951 2.074508 2.641427 2.635546 2.173705 10 H 1.091063 2.071766 2.606443 2.642973 2.174724 11 C 3.647164 2.304312 1.449614 2.344353 4.679115 12 C 4.796034 3.397147 2.646904 3.445341 5.708695 13 H 5.832314 4.413006 3.710336 4.465265 6.669492 6 7 8 9 10 6 H 0.000000 7 H 1.770219 0.000000 8 H 1.769802 1.771337 0.000000 9 H 2.511606 3.079416 2.520665 0.000000 10 H 2.513369 2.522260 3.079853 1.764983 0.000000 11 C 5.644422 4.755491 4.815923 3.998935 3.924388 12 C 6.720018 5.678103 5.758967 5.169061 5.077442 13 H 7.704751 6.571504 6.664405 6.216559 6.115599 11 12 13 11 C 0.000000 12 C 1.198271 0.000000 13 H 2.262011 1.063741 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4639340 1.4848566 1.2264471 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4257538635 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.28D-06 NBF= 225 NBsUse= 224 1.00D-06 EigRej= 9.94D-07 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000057 -0.005397 -0.000016 Rot= 0.999996 0.001014 0.000013 0.002707 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) = -344.635541638 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0039 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 6 0.000078949 0.001523894 -0.000071913 2 8 -0.000116091 -0.003269681 0.000065078 3 6 0.000035265 0.003766710 0.000098252 4 8 -0.000005594 -0.002011768 -0.000090216 5 6 0.000001597 0.000002375 0.000001270 6 1 0.000000849 0.000001429 0.000000304 7 1 0.000001795 -0.000000146 -0.000001991 8 1 -0.000002024 -0.000000278 0.000001686 9 1 -0.000003901 -0.000005041 -0.000001047 10 1 0.000005387 -0.000006011 0.000000699 11 6 0.000006478 -0.000005848 -0.000001464 12 6 -0.000002073 0.000005161 -0.000001459 13 1 -0.000000638 -0.000000796 0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003766710 RMS 0.000895814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002414851 RMS 0.000439468 Search for a local minimum. Step number 8 out of a maximum of 57 on scan point 2 out of 61 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= 1.73D-05 DEPred=-2.85D-06 R=-6.06D+00 Trust test=-6.06D+00 RLast= 3.05D-02 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00277 0.00584 0.01961 0.03654 0.04787 Eigenvalues --- 0.05265 0.05621 0.05674 0.05861 0.06191 Eigenvalues --- 0.07729 0.11273 0.13927 0.15999 0.16008 Eigenvalues --- 0.16083 0.21951 0.24958 0.25018 0.25530 Eigenvalues --- 0.31154 0.34085 0.34560 0.34675 0.34687 Eigenvalues --- 0.34692 0.37809 0.38048 0.38355 0.56883 Eigenvalues --- 1.01695 1.058311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.08568451D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33191 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.66809 Iteration 1 RMS(Cart)= 0.00026190 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000300 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74546 -0.00001 -0.00004 0.00003 -0.00002 2.74544 R2 2.85717 -0.00000 -0.00001 0.00000 -0.00001 2.85716 R3 2.06160 -0.00001 -0.00012 0.00011 -0.00001 2.06159 R4 2.06181 0.00001 0.00014 -0.00013 0.00001 2.06182 R5 2.53547 -0.00001 -0.00009 0.00007 -0.00002 2.53545 R6 2.27948 0.00001 0.00012 -0.00011 0.00001 2.27949 R7 2.73937 -0.00000 -0.00002 0.00000 -0.00002 2.73935 R8 2.06396 -0.00000 0.00000 -0.00001 -0.00000 2.06396 R9 2.06204 -0.00000 0.00004 -0.00004 -0.00000 2.06204 R10 2.06208 0.00000 -0.00004 0.00004 0.00000 2.06208 R11 2.26440 -0.00000 -0.00003 0.00003 -0.00000 2.26440 R12 2.01018 0.00000 -0.00002 0.00002 -0.00001 2.01017 A1 1.87644 -0.00000 0.00009 -0.00010 -0.00000 1.87643 A2 1.89263 0.00000 0.00045 -0.00042 0.00002 1.89266 A3 1.88874 -0.00000 -0.00044 0.00042 -0.00002 1.88872 A4 1.95903 -0.00000 0.00068 -0.00069 -0.00000 1.95903 A5 1.96036 0.00000 -0.00079 0.00080 0.00001 1.96037 A6 1.88448 -0.00000 0.00001 -0.00001 -0.00000 1.88448 A7 2.02076 -0.00000 0.00028 -0.00024 0.00004 2.02080 A8 2.18310 0.00001 0.00038 -0.00036 0.00003 2.18313 A9 1.94125 -0.00000 -0.00003 0.00003 0.00001 1.94126 A10 2.15869 0.00002 -0.00026 0.00021 -0.00004 2.15865 A11 1.91065 -0.00000 0.00004 -0.00004 -0.00000 1.91065 A12 1.93873 -0.00000 0.00019 -0.00019 -0.00000 1.93873 A13 1.93808 0.00000 -0.00020 0.00020 0.00000 1.93809 A14 1.89092 0.00000 -0.00013 0.00012 -0.00001 1.89091 A15 1.89025 -0.00000 0.00009 -0.00008 0.00001 1.89026 A16 1.89394 -0.00000 0.00001 -0.00000 0.00000 1.89394 A17 3.19303 -0.00000 0.00129 -0.00114 0.00015 3.19317 A18 3.14048 -0.00000 -0.00057 0.00049 -0.00007 3.14041 A19 3.11555 0.00001 0.00415 -0.00392 0.00023 3.11578 A20 3.14352 -0.00000 0.00219 -0.00234 -0.00014 3.14338 D1 3.10240 0.00000 0.01853 -0.01800 0.00054 3.10294 D2 -1.05887 -0.00000 0.01966 -0.01912 0.00054 -1.05832 D3 0.98112 -0.00000 0.01968 -0.01914 0.00054 0.98166 D4 -3.14041 -0.00000 0.00084 -0.00102 -0.00018 -3.14059 D5 -1.05290 -0.00000 0.00082 -0.00102 -0.00019 -1.05310 D6 1.05652 -0.00000 0.00082 -0.00101 -0.00019 1.05633 D7 1.06287 -0.00000 -0.00017 -0.00003 -0.00020 1.06267 D8 -3.13281 -0.00000 -0.00019 -0.00003 -0.00022 -3.13303 D9 -1.02339 -0.00000 -0.00019 -0.00003 -0.00022 -1.02360 D10 -1.06451 -0.00000 -0.00010 -0.00010 -0.00020 -1.06471 D11 1.02299 -0.00000 -0.00012 -0.00009 -0.00022 1.02278 D12 3.13242 -0.00000 -0.00012 -0.00009 -0.00021 3.13220 D13 0.10472 -0.00241 0.00000 0.00000 0.00000 0.10472 D14 -3.05521 -0.00135 0.00719 -0.00709 0.00010 -3.05511 D15 3.12105 0.00120 0.00806 -0.00795 0.00012 3.12117 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001069 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-3.530876D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4528 -DE/DX = 0.0 ! ! R2 R(1,5) 1.512 -DE/DX = 0.0 ! ! R3 R(1,9) 1.091 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3417 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2063 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4496 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1983 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0637 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5119 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.44 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.2169 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.2443 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.3204 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9729 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7813 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0823 -DE/DX = 0.0 ! ! A9 A(2,3,11) 111.2251 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.6837 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.4724 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.0809 -DE/DX = 0.0 ! ! A13 A(1,5,8) 111.044 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.342 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.3032 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5148 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.9469 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 179.9365 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.5078 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.1104 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.7545 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -60.6686 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 56.2141 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.932 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.327 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.5342 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.8981 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4969 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.6357 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.9919 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.6131 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.4743 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 6.0 -DE/DX = -0.0024 ! ! D14 D(1,2,3,11) -175.0506 -DE/DX = -0.0013 ! ! D15 D(2,3,4,11) 178.823 -DE/DX = 0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02660161 RMS(Int)= 0.00913769 Iteration 2 RMS(Cart)= 0.00047244 RMS(Int)= 0.00913181 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00913181 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00913181 Iteration 1 RMS(Cart)= 0.00950276 RMS(Int)= 0.00326193 Iteration 2 RMS(Cart)= 0.00339497 RMS(Int)= 0.00361679 Iteration 3 RMS(Cart)= 0.00121231 RMS(Int)= 0.00389067 Iteration 4 RMS(Cart)= 0.00043283 RMS(Int)= 0.00400281 Iteration 5 RMS(Cart)= 0.00015453 RMS(Int)= 0.00404448 Iteration 6 RMS(Cart)= 0.00005517 RMS(Int)= 0.00405955 Iteration 7 RMS(Cart)= 0.00001969 RMS(Int)= 0.00406496 Iteration 8 RMS(Cart)= 0.00000703 RMS(Int)= 0.00406689 Iteration 9 RMS(Cart)= 0.00000251 RMS(Int)= 0.00406758 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.00406783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000306 -0.014727 0.000736 2 8 0 0.004555 0.105459 1.448621 3 6 0 1.211148 0.065170 2.034006 4 8 0 2.265848 0.145659 1.453989 5 6 0 -1.442044 -0.002121 -0.452543 6 1 0 -1.482617 -0.092152 -1.540302 7 1 0 -1.997297 -0.835023 -0.018078 8 1 0 -1.934366 0.928995 -0.167105 9 1 0 0.571525 0.816007 -0.416221 10 1 0 0.510448 -0.941597 -0.266096 11 6 0 1.093523 -0.002013 3.477283 12 6 0 1.061818 -0.060995 4.673695 13 1 0 1.032138 -0.112663 5.735775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452871 0.000000 3 C 2.367849 1.341702 0.000000 4 O 2.696359 2.261657 1.206354 0.000000 5 C 1.511950 2.391369 3.636878 4.171950 0.000000 6 H 2.140059 3.344307 4.478481 4.803469 1.092232 7 H 2.159549 2.653888 3.913504 4.615530 1.091233 8 H 2.159105 2.654844 3.935142 4.569831 1.091253 9 H 1.090992 2.074601 2.641303 2.611088 2.173732 10 H 1.091116 2.071838 2.606728 2.687424 2.174766 11 C 3.644402 2.304966 1.449620 2.343048 4.676818 12 C 4.792233 3.398030 2.646918 3.443675 5.705358 13 H 5.827945 4.413977 3.710359 4.463459 6.665514 6 7 8 9 10 6 H 0.000000 7 H 1.770287 0.000000 8 H 1.769884 1.771419 0.000000 9 H 2.511535 3.079490 2.520777 0.000000 10 H 2.513457 2.522232 3.079940 1.765061 0.000000 11 C 5.640991 4.739686 4.828711 4.012606 3.903291 12 C 6.714825 5.654205 5.778455 5.188136 5.047871 13 H 7.698422 6.542637 6.687988 6.238721 6.081262 11 12 13 11 C 0.000000 12 C 1.198285 0.000000 13 H 2.262034 1.063751 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4426424 1.4855158 1.2270007 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3960635270 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.002187 0.041153 -0.000747 Rot= 0.999924 -0.005508 0.000128 -0.010987 Ang= -1.41 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) = -344.634926094 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0039 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 6 0.000212653 0.003413591 -0.000425497 2 8 -0.000493675 -0.007461638 0.000097064 3 6 0.000402322 0.011069201 0.000832849 4 8 0.000061501 -0.005371031 -0.000472096 5 6 0.000008108 -0.000199522 -0.000041843 6 1 -0.000010809 0.000024514 0.000009774 7 1 -0.000015457 0.000034625 -0.000005120 8 1 0.000071713 -0.000017635 -0.000002909 9 1 -0.000168015 -0.000112326 -0.000129923 10 1 0.000002855 -0.000135939 0.000145901 11 6 -0.000042507 -0.001225025 -0.000061155 12 6 -0.000031533 -0.000083616 0.000048545 13 1 0.000002844 0.000064801 0.000004410 ------------------------------------------------------------------- Cartesian Forces: Max 0.011069201 RMS 0.002385496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005367106 RMS 0.001027627 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00584 0.01961 0.03654 0.04789 Eigenvalues --- 0.05268 0.05621 0.05674 0.05861 0.06191 Eigenvalues --- 0.07729 0.11273 0.13927 0.15999 0.16008 Eigenvalues --- 0.16083 0.21951 0.24937 0.25018 0.25519 Eigenvalues --- 0.31154 0.34085 0.34560 0.34675 0.34687 Eigenvalues --- 0.34692 0.37809 0.38048 0.38355 0.56883 Eigenvalues --- 1.01695 1.058311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.75827117D-05 EMin= 2.76714198D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01926570 RMS(Int)= 0.00026105 Iteration 2 RMS(Cart)= 0.00059196 RMS(Int)= 0.00002981 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002981 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74553 0.00020 0.00000 0.00045 0.00045 2.74598 R2 2.85717 -0.00004 0.00000 -0.00016 -0.00016 2.85701 R3 2.06168 -0.00012 0.00000 -0.00016 -0.00016 2.06152 R4 2.06191 0.00008 0.00000 0.00008 0.00008 2.06199 R5 2.53545 0.00037 0.00000 0.00065 0.00065 2.53610 R6 2.27968 -0.00008 0.00000 -0.00020 -0.00020 2.27948 R7 2.73938 0.00006 0.00000 0.00007 0.00007 2.73946 R8 2.06402 -0.00001 0.00000 -0.00004 -0.00004 2.06398 R9 2.06213 -0.00002 0.00000 -0.00010 -0.00010 2.06203 R10 2.06217 -0.00005 0.00000 -0.00009 -0.00009 2.06208 R11 2.26443 0.00005 0.00000 0.00006 0.00006 2.26449 R12 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A1 1.87640 0.00006 0.00000 0.00012 0.00012 1.87652 A2 1.89267 0.00018 0.00000 0.00226 0.00226 1.89493 A3 1.88874 -0.00017 0.00000 -0.00187 -0.00187 1.88687 A4 1.95903 -0.00011 0.00000 -0.00105 -0.00105 1.95797 A5 1.96036 -0.00003 0.00000 0.00014 0.00014 1.96050 A6 1.88449 0.00007 0.00000 0.00044 0.00044 1.88493 A7 2.02078 0.00028 0.00000 0.00089 0.00089 2.02166 A8 2.18275 0.00022 0.00000 0.00072 0.00060 2.18335 A9 1.94208 -0.00026 0.00000 -0.00015 -0.00027 1.94181 A10 2.15644 0.00026 0.00000 0.00108 0.00096 2.15740 A11 1.91062 0.00003 0.00000 0.00015 0.00015 1.91077 A12 1.93872 0.00006 0.00000 0.00020 0.00020 1.93893 A13 1.93808 -0.00010 0.00000 -0.00048 -0.00048 1.93760 A14 1.89093 -0.00001 0.00000 0.00029 0.00029 1.89122 A15 1.89028 0.00001 0.00000 -0.00018 -0.00018 1.89010 A16 1.89395 0.00001 0.00000 0.00002 0.00002 1.89397 A17 3.19317 -0.00002 0.00000 -0.00259 -0.00259 3.19058 A18 3.14041 0.00005 0.00000 0.00081 0.00081 3.14122 A19 3.11578 0.00007 0.00000 -0.00318 -0.00318 3.11260 A20 3.14338 0.00007 0.00000 0.00030 0.00030 3.14368 D1 3.10294 -0.00013 0.00000 -0.03468 -0.03468 3.06826 D2 -1.05834 -0.00012 0.00000 -0.03457 -0.03457 -1.09291 D3 0.98168 -0.00003 0.00000 -0.03384 -0.03385 0.94783 D4 -3.14059 0.00011 0.00000 -0.00057 -0.00057 -3.14115 D5 -1.05310 0.00015 0.00000 0.00002 0.00002 -1.05308 D6 1.05633 0.00014 0.00000 -0.00014 -0.00014 1.05619 D7 1.06267 -0.00009 0.00000 -0.00280 -0.00280 1.05987 D8 -3.13303 -0.00005 0.00000 -0.00222 -0.00222 -3.13525 D9 -1.02360 -0.00006 0.00000 -0.00238 -0.00238 -1.02597 D10 -1.06471 -0.00008 0.00000 -0.00271 -0.00271 -1.06742 D11 1.02277 -0.00004 0.00000 -0.00212 -0.00212 1.02065 D12 3.13220 -0.00005 0.00000 -0.00228 -0.00228 3.12993 D13 0.20944 -0.00537 0.00000 0.00000 0.00000 0.20944 D14 -2.99690 -0.00160 0.00000 0.02777 0.02777 -2.96913 D15 3.06918 0.00419 0.00000 0.03102 0.03103 3.10021 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.069221 0.001800 NO RMS Displacement 0.019364 0.001200 NO Predicted change in Energy=-4.908617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001573 -0.002572 -0.000277 2 8 0 0.009985 0.142089 1.445589 3 6 0 1.215047 0.077646 2.032748 4 8 0 2.272071 0.118236 1.453014 5 6 0 -1.442216 -0.006422 -0.448822 6 1 0 -1.485927 -0.114467 -1.534798 7 1 0 -1.991071 -0.835124 0.001382 8 1 0 -1.938900 0.926436 -0.177144 9 1 0 0.565868 0.823459 -0.435388 10 1 0 0.516100 -0.931512 -0.251201 11 6 0 1.093429 0.001077 3.475266 12 6 0 1.056358 -0.068922 4.670961 13 1 0 1.022669 -0.129925 5.732429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453110 0.000000 3 C 2.368997 1.342045 0.000000 4 O 2.698483 2.262224 1.206250 0.000000 5 C 1.511864 2.391597 3.636799 4.174739 0.000000 6 H 2.140077 3.344590 4.478789 4.806633 1.092212 7 H 2.159577 2.654224 3.903689 4.603315 1.091179 8 H 2.158651 2.654546 3.943532 4.587252 1.091204 9 H 1.090907 2.076378 2.658828 2.640934 2.172851 10 H 1.091160 2.070717 2.592942 2.662660 2.174821 11 C 3.643016 2.305065 1.449659 2.343592 4.672046 12 C 4.789305 3.397418 2.647043 3.445021 5.697277 13 H 5.824326 4.413221 3.710490 4.464973 6.655733 6 7 8 9 10 6 H 0.000000 7 H 1.770413 0.000000 8 H 1.769714 1.771351 0.000000 9 H 2.509635 3.078896 2.520150 0.000000 10 H 2.514616 2.521704 3.079688 1.765311 0.000000 11 C 5.636237 4.720301 4.836466 4.030862 3.884532 12 C 6.706469 5.628398 5.785018 5.206893 5.026293 13 H 7.688035 6.513435 6.694016 6.257762 6.058299 11 12 13 11 C 0.000000 12 C 1.198316 0.000000 13 H 2.262069 1.063753 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4053948 1.4880612 1.2279581 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3795343217 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.002927 0.006077 -0.001657 Rot= 0.999993 0.000958 0.000081 0.003561 Ang= 0.42 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) = -344.634975868 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0039 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 6 0.000376785 0.002952982 -0.000342722 2 8 -0.000531898 -0.006372907 0.000257627 3 6 0.000459790 0.007422260 0.000452884 4 8 -0.000200193 -0.003969731 -0.000372638 5 6 -0.000027574 -0.000040152 0.000017189 6 1 0.000008543 0.000006680 -0.000002895 7 1 -0.000005851 0.000011568 0.000004878 8 1 -0.000000464 0.000007010 -0.000007755 9 1 -0.000010122 -0.000002019 0.000032179 10 1 -0.000003817 -0.000002546 -0.000012583 11 6 -0.000078207 0.000002467 -0.000020848 12 6 0.000014607 -0.000022472 -0.000006059 13 1 -0.000001599 0.000006860 0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.007422260 RMS 0.001764309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004759766 RMS 0.000866683 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 3 out of 61 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= -4.98D-05 DEPred=-4.91D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 8.4090D-02 2.1929D-01 Trust test= 1.01D+00 RLast= 7.31D-02 DXMaxT set to 8.41D-02 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00584 0.01962 0.03658 0.04719 Eigenvalues --- 0.05267 0.05628 0.05676 0.05859 0.06192 Eigenvalues --- 0.07723 0.11270 0.13937 0.15999 0.16010 Eigenvalues --- 0.16084 0.21956 0.24942 0.25103 0.25545 Eigenvalues --- 0.31157 0.34082 0.34560 0.34675 0.34687 Eigenvalues --- 0.34693 0.37807 0.38048 0.38355 0.56860 Eigenvalues --- 1.01694 1.058321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.48521065D-07 EMin= 2.74947976D-03 Quartic linear search produced a step of 0.02218. Iteration 1 RMS(Cart)= 0.00118522 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74598 0.00002 0.00001 0.00003 0.00004 2.74602 R2 2.85701 0.00002 -0.00000 0.00007 0.00007 2.85708 R3 2.06152 -0.00002 -0.00000 -0.00004 -0.00004 2.06147 R4 2.06199 0.00000 0.00000 -0.00001 -0.00000 2.06199 R5 2.53610 0.00003 0.00001 0.00005 0.00007 2.53616 R6 2.27948 -0.00013 -0.00000 -0.00014 -0.00014 2.27934 R7 2.73946 -0.00002 0.00000 -0.00006 -0.00006 2.73940 R8 2.06398 0.00000 -0.00000 0.00001 0.00000 2.06399 R9 2.06203 -0.00000 -0.00000 -0.00001 -0.00001 2.06202 R10 2.06208 0.00000 -0.00000 0.00002 0.00001 2.06209 R11 2.26449 -0.00000 0.00000 -0.00001 -0.00000 2.26449 R12 2.01020 0.00000 0.00000 -0.00000 0.00000 2.01020 A1 1.87652 -0.00001 0.00000 -0.00010 -0.00010 1.87643 A2 1.89493 -0.00001 0.00005 -0.00024 -0.00019 1.89474 A3 1.88687 0.00002 -0.00004 0.00017 0.00013 1.88700 A4 1.95797 0.00002 -0.00002 0.00007 0.00005 1.95802 A5 1.96050 -0.00001 0.00000 0.00001 0.00001 1.96052 A6 1.88493 0.00000 0.00001 0.00008 0.00009 1.88501 A7 2.02166 -0.00008 0.00002 -0.00034 -0.00032 2.02134 A8 2.18335 -0.00008 0.00001 -0.00041 -0.00040 2.18295 A9 1.94181 -0.00005 -0.00001 -0.00010 -0.00010 1.94171 A10 2.15740 0.00020 0.00002 0.00051 0.00053 2.15792 A11 1.91077 -0.00001 0.00000 -0.00010 -0.00010 1.91067 A12 1.93893 0.00001 0.00000 0.00011 0.00011 1.93904 A13 1.93760 -0.00000 -0.00001 -0.00001 -0.00002 1.93758 A14 1.89122 0.00001 0.00001 0.00010 0.00010 1.89132 A15 1.89010 -0.00000 -0.00000 -0.00008 -0.00008 1.89002 A16 1.89397 -0.00000 0.00000 -0.00002 -0.00001 1.89396 A17 3.19058 0.00002 -0.00006 0.00037 0.00031 3.19089 A18 3.14122 0.00000 0.00002 -0.00020 -0.00018 3.14104 A19 3.11260 -0.00002 -0.00007 -0.00071 -0.00078 3.11182 A20 3.14368 0.00001 0.00001 0.00060 0.00061 3.14428 D1 3.06826 -0.00001 -0.00077 -0.00183 -0.00260 3.06566 D2 -1.09291 -0.00001 -0.00077 -0.00194 -0.00271 -1.09562 D3 0.94783 -0.00000 -0.00075 -0.00189 -0.00264 0.94519 D4 -3.14115 -0.00001 -0.00001 0.00021 0.00020 -3.14095 D5 -1.05308 -0.00000 0.00000 0.00033 0.00033 -1.05275 D6 1.05619 0.00000 -0.00000 0.00038 0.00038 1.05657 D7 1.05987 0.00001 -0.00006 0.00053 0.00047 1.06033 D8 -3.13525 0.00001 -0.00005 0.00065 0.00060 -3.13465 D9 -1.02597 0.00002 -0.00005 0.00069 0.00064 -1.02533 D10 -1.06742 -0.00000 -0.00006 0.00037 0.00031 -1.06711 D11 1.02065 0.00000 -0.00005 0.00049 0.00044 1.02109 D12 3.12993 0.00001 -0.00005 0.00053 0.00048 3.13041 D13 0.20944 -0.00476 0.00000 0.00000 -0.00000 0.20944 D14 -2.96913 -0.00262 0.00062 -0.00001 0.00061 -2.96853 D15 3.10021 0.00239 0.00069 -0.00002 0.00066 3.10087 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004824 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-1.567571D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001709 -0.001648 -0.000246 2 8 0 0.009991 0.143897 1.445554 3 6 0 1.214978 0.077454 2.032725 4 8 0 2.271760 0.115684 1.452544 5 6 0 -1.442145 -0.006729 -0.448690 6 1 0 -1.485763 -0.115667 -1.534583 7 1 0 -1.990594 -0.835286 0.002257 8 1 0 -1.939309 0.926128 -0.177861 9 1 0 0.565386 0.824618 -0.435655 10 1 0 0.516877 -0.930346 -0.250737 11 6 0 1.093091 0.001157 3.475203 12 6 0 1.056351 -0.069147 4.670889 13 1 0 1.022652 -0.130116 5.732359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453131 0.000000 3 C 2.368807 1.342079 0.000000 4 O 2.697683 2.261956 1.206176 0.000000 5 C 1.511900 2.391558 3.636593 4.174059 0.000000 6 H 2.140039 3.344529 4.478502 4.805771 1.092215 7 H 2.159683 2.654101 3.902767 4.601667 1.091172 8 H 2.158672 2.654644 3.944168 4.587825 1.091212 9 H 1.090884 2.076245 2.659534 2.641893 2.172898 10 H 1.091157 2.070829 2.591756 2.659879 2.174861 11 C 3.642783 2.304985 1.449628 2.343828 4.671662 12 C 4.789189 3.397506 2.646992 3.445160 5.697058 13 H 5.824224 4.413305 3.710440 4.465144 6.655510 6 7 8 9 10 6 H 0.000000 7 H 1.770475 0.000000 8 H 1.769671 1.771342 0.000000 9 H 2.509779 3.078975 2.519972 0.000000 10 H 2.514464 2.521994 3.079717 1.765346 0.000000 11 C 5.635787 4.719122 4.836931 4.031300 3.883600 12 C 6.706146 5.627342 5.785753 5.207366 5.025445 13 H 7.687704 6.512372 6.694741 6.258195 6.057525 11 12 13 11 C 0.000000 12 C 1.198314 0.000000 13 H 2.262067 1.063753 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4055942 1.4882235 1.2281071 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3887435293 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000206 -0.000163 -0.000099 Rot= 1.000000 0.000107 -0.000008 0.000330 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) = -344.634976029 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0039 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 6 0.000312282 0.002943771 -0.000313757 2 8 -0.000543996 -0.006379891 0.000260980 3 6 0.000317820 0.007364401 0.000400322 4 8 -0.000066007 -0.003943038 -0.000330198 5 6 -0.000006113 -0.000002225 -0.000003980 6 1 -0.000001012 -0.000000704 -0.000003013 7 1 0.000004821 0.000003676 0.000003159 8 1 -0.000001550 0.000002147 -0.000003919 9 1 -0.000003837 0.000000260 0.000004270 10 1 -0.000002761 0.000005656 -0.000005198 11 6 -0.000006189 0.000010397 -0.000007942 12 6 -0.000003323 -0.000004017 -0.000001615 13 1 -0.000000135 -0.000000433 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364401 RMS 0.001754744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004745375 RMS 0.000863551 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 3 out of 61 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= -1.61D-07 DEPred=-1.57D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.05D-03 DXMaxT set to 8.41D-02 ITU= 0 1 0 Eigenvalues --- 0.00273 0.00546 0.01958 0.03679 0.04645 Eigenvalues --- 0.05378 0.05639 0.05679 0.05856 0.06167 Eigenvalues --- 0.07804 0.11266 0.13889 0.15998 0.16024 Eigenvalues --- 0.16108 0.21977 0.23518 0.25150 0.27951 Eigenvalues --- 0.31100 0.34073 0.34564 0.34672 0.34682 Eigenvalues --- 0.34696 0.37949 0.38062 0.38250 0.57695 Eigenvalues --- 1.00204 1.058321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.37388631D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18094 -0.18094 Iteration 1 RMS(Cart)= 0.00030197 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74602 0.00002 0.00001 0.00006 0.00007 2.74609 R2 2.85708 0.00001 0.00001 0.00002 0.00003 2.85711 R3 2.06147 -0.00000 -0.00001 -0.00001 -0.00002 2.06146 R4 2.06199 -0.00000 -0.00000 -0.00001 -0.00001 2.06197 R5 2.53616 0.00008 0.00001 0.00013 0.00014 2.53631 R6 2.27934 -0.00002 -0.00003 -0.00001 -0.00004 2.27930 R7 2.73940 -0.00001 -0.00001 -0.00002 -0.00003 2.73937 R8 2.06399 0.00000 0.00000 0.00001 0.00001 2.06400 R9 2.06202 -0.00000 -0.00000 -0.00001 -0.00001 2.06200 R10 2.06209 0.00000 0.00000 0.00000 0.00001 2.06210 R11 2.26449 -0.00000 -0.00000 0.00000 -0.00000 2.26449 R12 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A1 1.87643 0.00000 -0.00002 0.00003 0.00002 1.87644 A2 1.89474 -0.00000 -0.00003 -0.00000 -0.00004 1.89471 A3 1.88700 0.00000 0.00002 0.00003 0.00005 1.88705 A4 1.95802 -0.00000 0.00001 -0.00003 -0.00002 1.95799 A5 1.96052 -0.00000 0.00000 -0.00002 -0.00001 1.96050 A6 1.88501 0.00000 0.00002 -0.00001 0.00001 1.88502 A7 2.02134 0.00002 -0.00006 0.00010 0.00004 2.02139 A8 2.18295 0.00003 -0.00007 0.00012 0.00004 2.18299 A9 1.94171 -0.00005 -0.00002 -0.00010 -0.00012 1.94159 A10 2.15792 0.00008 0.00010 -0.00002 0.00008 2.15800 A11 1.91067 0.00000 -0.00002 0.00003 0.00001 1.91068 A12 1.93904 -0.00001 0.00002 -0.00006 -0.00004 1.93900 A13 1.93758 0.00000 -0.00000 0.00003 0.00002 1.93760 A14 1.89132 0.00000 0.00002 0.00001 0.00003 1.89135 A15 1.89002 -0.00000 -0.00001 -0.00001 -0.00002 1.88999 A16 1.89396 0.00000 -0.00000 0.00000 0.00000 1.89396 A17 3.19089 -0.00001 0.00006 -0.00023 -0.00018 3.19071 A18 3.14104 0.00000 -0.00003 0.00009 0.00005 3.14109 A19 3.11182 -0.00001 -0.00014 -0.00008 -0.00023 3.11159 A20 3.14428 -0.00000 0.00011 -0.00006 0.00005 3.14434 D1 3.06566 0.00000 -0.00047 0.00011 -0.00036 3.06530 D2 -1.09562 -0.00000 -0.00049 0.00009 -0.00040 -1.09602 D3 0.94519 0.00000 -0.00048 0.00010 -0.00038 0.94481 D4 -3.14095 -0.00000 0.00004 0.00026 0.00029 -3.14066 D5 -1.05275 0.00000 0.00006 0.00025 0.00031 -1.05244 D6 1.05657 -0.00000 0.00007 0.00024 0.00030 1.05687 D7 1.06033 0.00000 0.00008 0.00026 0.00034 1.06067 D8 -3.13465 0.00000 0.00011 0.00025 0.00036 -3.13429 D9 -1.02533 0.00000 0.00012 0.00024 0.00035 -1.02498 D10 -1.06711 0.00000 0.00006 0.00030 0.00036 -1.06675 D11 1.02109 0.00000 0.00008 0.00030 0.00038 1.02147 D12 3.13041 0.00000 0.00009 0.00028 0.00037 3.13078 D13 0.20944 -0.00475 -0.00000 0.00000 -0.00000 0.20944 D14 -2.96853 -0.00264 0.00011 -0.00007 0.00004 -2.96849 D15 3.10087 0.00235 0.00012 -0.00008 0.00004 3.10091 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000875 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-2.190239D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4531 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5119 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3421 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.2062 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4496 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1983 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5113 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.5609 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.1173 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.1862 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.3293 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0033 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8145 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0738 -DE/DX = 0.0 ! ! A9 A(2,3,11) 111.2516 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.6399 -DE/DX = 0.0001 ! ! A11 A(1,5,6) 109.4732 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.0987 -DE/DX = 0.0 ! ! A13 A(1,5,8) 111.015 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.3649 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.2899 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5158 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.8242 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 179.9683 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.2939 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.1542 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 175.6493 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -62.7742 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 54.1556 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.9633 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.3181 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.5368 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.7527 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.6021 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.7473 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.1409 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.5044 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.3592 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 12.0 -DE/DX = -0.0047 ! ! D14 D(1,2,3,11) -170.084 -DE/DX = -0.0026 ! ! D15 D(2,3,4,11) 177.6669 -DE/DX = 0.0024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02664825 RMS(Int)= 0.00913481 Iteration 2 RMS(Cart)= 0.00047452 RMS(Int)= 0.00912892 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00912892 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00912892 Iteration 1 RMS(Cart)= 0.00951014 RMS(Int)= 0.00325830 Iteration 2 RMS(Cart)= 0.00339468 RMS(Int)= 0.00361255 Iteration 3 RMS(Cart)= 0.00121105 RMS(Int)= 0.00388577 Iteration 4 RMS(Cart)= 0.00043196 RMS(Int)= 0.00399752 Iteration 5 RMS(Cart)= 0.00015406 RMS(Int)= 0.00403900 Iteration 6 RMS(Cart)= 0.00005495 RMS(Int)= 0.00405399 Iteration 7 RMS(Cart)= 0.00001960 RMS(Int)= 0.00405936 Iteration 8 RMS(Cart)= 0.00000699 RMS(Int)= 0.00406128 Iteration 9 RMS(Cart)= 0.00000249 RMS(Int)= 0.00406196 Iteration 10 RMS(Cart)= 0.00000089 RMS(Int)= 0.00406220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001522 -0.015793 0.001197 2 8 0 0.013694 0.176653 1.441559 3 6 0 1.217391 0.103876 2.030798 4 8 0 2.275262 0.203609 1.459825 5 6 0 -1.442416 -0.005414 -0.446950 6 1 0 -1.488945 -0.149094 -1.528712 7 1 0 -2.007789 -0.807057 0.031031 8 1 0 -1.919826 0.946091 -0.207012 9 1 0 0.582007 0.783970 -0.460895 10 1 0 0.497097 -0.962721 -0.218894 11 6 0 1.093206 -0.001194 3.471273 12 6 0 1.054570 -0.095401 4.665268 13 1 0 1.019212 -0.177524 5.725271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453212 0.000000 3 C 2.368952 1.342157 0.000000 4 O 2.710281 2.261803 1.206254 0.000000 5 C 1.511920 2.391626 3.636723 4.183374 0.000000 6 H 2.140066 3.344629 4.478656 4.819233 1.092253 7 H 2.159704 2.653991 3.902647 4.626816 1.091213 8 H 2.158738 2.654868 3.944522 4.574756 1.091262 9 H 1.090923 2.076330 2.659844 2.625471 2.172927 10 H 1.091196 2.070979 2.591827 2.709298 2.174892 11 C 3.637776 2.305800 1.449631 2.342034 4.667105 12 C 4.782133 3.398489 2.647008 3.443016 5.690150 13 H 5.816086 4.414373 3.710470 4.462841 6.647221 6 7 8 9 10 6 H 0.000000 7 H 1.770568 0.000000 8 H 1.769739 1.771420 0.000000 9 H 2.509917 3.079026 2.519902 0.000000 10 H 2.514354 2.522132 3.079809 1.765419 0.000000 11 C 5.629318 4.701154 4.848247 4.042246 3.859690 12 C 6.696098 5.600057 5.802659 5.222466 4.991799 13 H 7.675410 6.479460 6.715090 6.275688 6.018490 11 12 13 11 C 0.000000 12 C 1.198328 0.000000 13 H 2.262095 1.063767 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3645899 1.4898921 1.2291509 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3415451056 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.10D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.004495 0.040697 -0.001731 Rot= 0.999928 -0.005406 0.000214 -0.010737 Ang= -1.38 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) = -344.633973617 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0039 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 6 0.000497154 0.004631464 -0.000832785 2 8 -0.001146141 -0.010318371 0.000282266 3 6 0.000833411 0.014564260 0.001593421 4 8 0.000054189 -0.007184166 -0.000932691 5 6 0.000031354 -0.000186381 -0.000068488 6 1 -0.000015120 0.000020316 0.000009017 7 1 -0.000000095 0.000032476 -0.000000577 8 1 0.000079162 -0.000016973 0.000001395 9 1 -0.000172654 -0.000078915 -0.000123866 10 1 -0.000061935 -0.000143885 0.000117682 11 6 -0.000075393 -0.001310240 -0.000141139 12 6 -0.000023994 -0.000076967 0.000100103 13 1 0.000000063 0.000067381 -0.000004339 ------------------------------------------------------------------- Cartesian Forces: Max 0.014564260 RMS 0.003202529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007537669 RMS 0.001415202 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00546 0.01958 0.03679 0.04646 Eigenvalues --- 0.05380 0.05639 0.05680 0.05856 0.06167 Eigenvalues --- 0.07804 0.11265 0.13889 0.15998 0.16024 Eigenvalues --- 0.16108 0.21977 0.23494 0.25150 0.27951 Eigenvalues --- 0.31099 0.34074 0.34564 0.34672 0.34682 Eigenvalues --- 0.34696 0.37949 0.38062 0.38250 0.57693 Eigenvalues --- 1.00204 1.058321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.05413412D-04 EMin= 2.72885825D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01940879 RMS(Int)= 0.00021885 Iteration 2 RMS(Cart)= 0.00049551 RMS(Int)= 0.00003396 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003396 Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74617 0.00032 0.00000 0.00134 0.00134 2.74751 R2 2.85711 -0.00007 0.00000 0.00001 0.00001 2.85713 R3 2.06155 -0.00010 0.00000 -0.00038 -0.00038 2.06116 R4 2.06206 0.00007 0.00000 0.00008 0.00008 2.06214 R5 2.53631 0.00065 0.00000 0.00231 0.00231 2.53862 R6 2.27949 -0.00010 0.00000 -0.00064 -0.00064 2.27885 R7 2.73941 0.00006 0.00000 -0.00014 -0.00014 2.73926 R8 2.06406 -0.00001 0.00000 0.00004 0.00004 2.06410 R9 2.06209 -0.00002 0.00000 -0.00023 -0.00023 2.06186 R10 2.06219 -0.00005 0.00000 -0.00003 -0.00003 2.06216 R11 2.26451 0.00010 0.00000 0.00010 0.00010 2.26461 R12 2.01023 -0.00001 0.00000 0.00001 0.00001 2.01024 A1 1.87641 0.00008 0.00000 0.00027 0.00027 1.87668 A2 1.89472 0.00017 0.00000 0.00200 0.00200 1.89673 A3 1.88707 -0.00013 0.00000 -0.00131 -0.00131 1.88576 A4 1.95799 -0.00013 0.00000 -0.00120 -0.00120 1.95679 A5 1.96049 -0.00009 0.00000 -0.00064 -0.00064 1.95986 A6 1.88503 0.00010 0.00000 0.00094 0.00094 1.88597 A7 2.02136 0.00043 0.00000 0.00155 0.00155 2.02291 A8 2.18245 0.00031 0.00000 0.00119 0.00106 2.18351 A9 1.94266 -0.00034 0.00000 -0.00106 -0.00119 1.94147 A10 2.15493 0.00040 0.00000 0.00211 0.00198 2.15690 A11 1.91064 0.00004 0.00000 0.00022 0.00022 1.91087 A12 1.93900 0.00003 0.00000 -0.00010 -0.00010 1.93890 A13 1.93759 -0.00011 0.00000 -0.00043 -0.00043 1.93716 A14 1.89137 -0.00001 0.00000 0.00062 0.00062 1.89200 A15 1.89001 0.00001 0.00000 -0.00036 -0.00036 1.88965 A16 1.89397 0.00003 0.00000 0.00006 0.00006 1.89403 A17 3.19071 -0.00000 0.00000 -0.00351 -0.00351 3.18719 A18 3.14109 0.00004 0.00000 0.00107 0.00107 3.14217 A19 3.11159 0.00010 0.00000 -0.00407 -0.00407 3.10752 A20 3.14434 0.00008 0.00000 0.00092 0.00092 3.14526 D1 3.06529 -0.00010 0.00000 -0.02670 -0.02670 3.03859 D2 -1.09603 -0.00011 0.00000 -0.02683 -0.02683 -1.12286 D3 0.94482 0.00003 0.00000 -0.02535 -0.02535 0.91948 D4 -3.14066 0.00010 0.00000 0.00288 0.00288 -3.13778 D5 -1.05244 0.00013 0.00000 0.00373 0.00373 -1.04871 D6 1.05687 0.00012 0.00000 0.00345 0.00345 1.06032 D7 1.06068 -0.00008 0.00000 0.00095 0.00095 1.06162 D8 -3.13429 -0.00005 0.00000 0.00180 0.00180 -3.13249 D9 -1.02498 -0.00006 0.00000 0.00152 0.00152 -1.02346 D10 -1.06675 -0.00006 0.00000 0.00107 0.00107 -1.06569 D11 1.02147 -0.00002 0.00000 0.00192 0.00192 1.02339 D12 3.13078 -0.00004 0.00000 0.00164 0.00164 3.13241 D13 0.31416 -0.00754 0.00000 0.00000 0.00000 0.31416 D14 -2.91035 -0.00272 0.00000 0.02956 0.02954 -2.88081 D15 3.04896 0.00535 0.00000 0.03288 0.03290 3.08187 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.063277 0.001800 NO RMS Displacement 0.019532 0.001200 NO Predicted change in Energy=-5.308616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003152 -0.006508 -0.000009 2 8 0 0.021237 0.210137 1.437567 3 6 0 1.223865 0.120684 2.029475 4 8 0 2.284245 0.186871 1.458993 5 6 0 -1.442767 -0.009373 -0.441862 6 1 0 -1.493813 -0.174227 -1.520419 7 1 0 -2.003507 -0.802716 0.054782 8 1 0 -1.921609 0.945475 -0.218710 9 1 0 0.577638 0.786747 -0.479992 10 1 0 0.500524 -0.955910 -0.205078 11 6 0 1.093485 0.003502 3.468391 12 6 0 1.047000 -0.105283 4.660917 13 1 0 1.005537 -0.199401 5.719706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453921 0.000000 3 C 2.371734 1.343380 0.000000 4 O 2.714676 2.263229 1.205917 0.000000 5 C 1.511927 2.392435 3.638042 4.188362 0.000000 6 H 2.140253 3.345564 4.480457 4.825040 1.092276 7 H 2.159544 2.652839 3.894613 4.619081 1.091090 8 H 2.158427 2.656808 3.953306 4.591228 1.091248 9 H 1.090721 2.078243 2.675570 2.651796 2.171934 10 H 1.091236 2.070667 2.583699 2.693834 2.174483 11 C 3.635756 2.305788 1.449555 2.342906 4.660774 12 C 4.777405 3.397302 2.647041 3.445061 5.678599 13 H 5.810087 4.412854 3.710515 4.465195 6.632889 6 7 8 9 10 6 H 0.000000 7 H 1.770888 0.000000 8 H 1.769517 1.771349 0.000000 9 H 2.509357 3.078098 2.517876 0.000000 10 H 2.513669 2.522135 3.079315 1.765893 0.000000 11 C 5.622626 4.679110 4.855185 4.058238 3.842713 12 C 6.683517 5.568526 5.807538 5.238794 4.969920 13 H 7.659425 6.442802 6.718907 6.292204 5.994197 11 12 13 11 C 0.000000 12 C 1.198380 0.000000 13 H 2.262150 1.063772 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3082383 1.4933783 1.2303393 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.2846010658 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.11D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.004587 0.008873 -0.002217 Rot= 0.999998 0.000423 0.000114 0.002148 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) = -344.634025691 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0039 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 6 0.000656545 0.004253705 -0.000558161 2 8 -0.000784463 -0.009197630 0.000463999 3 6 0.000209221 0.010668595 0.000813329 4 8 -0.000151932 -0.005686460 -0.000845612 5 6 0.000034715 0.000053054 0.000046545 6 1 0.000020174 -0.000012233 0.000028871 7 1 -0.000029832 -0.000031012 -0.000009254 8 1 0.000011774 -0.000017966 0.000015143 9 1 0.000041328 0.000035057 -0.000019680 10 1 0.000007218 -0.000020668 0.000044351 11 6 -0.000042296 -0.000075281 0.000011755 12 6 0.000033515 0.000028699 0.000020078 13 1 -0.000005969 0.000002139 -0.000011364 ------------------------------------------------------------------- Cartesian Forces: Max 0.010668595 RMS 0.002541390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006874077 RMS 0.001252869 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 4 out of 61 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= -5.21D-05 DEPred=-5.31D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 1.4142D-01 1.9292D-01 Trust test= 9.81D-01 RLast= 6.43D-02 DXMaxT set to 1.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00548 0.01958 0.03712 0.04656 Eigenvalues --- 0.05192 0.05651 0.05687 0.05860 0.06167 Eigenvalues --- 0.07785 0.11268 0.13887 0.15998 0.16025 Eigenvalues --- 0.16102 0.21993 0.23573 0.25166 0.28208 Eigenvalues --- 0.31097 0.34088 0.34563 0.34672 0.34686 Eigenvalues --- 0.34697 0.38019 0.38141 0.38286 0.58199 Eigenvalues --- 1.00205 1.058311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.83230260D-07 EMin= 2.75956752D-03 Quartic linear search produced a step of -0.01087. Iteration 1 RMS(Cart)= 0.00156072 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74751 -0.00020 -0.00001 -0.00048 -0.00049 2.74702 R2 2.85713 -0.00006 -0.00000 -0.00021 -0.00021 2.85692 R3 2.06116 0.00006 0.00000 0.00016 0.00016 2.06133 R4 2.06214 0.00001 -0.00000 0.00004 0.00004 2.06218 R5 2.53862 -0.00030 -0.00003 -0.00044 -0.00046 2.53816 R6 2.27885 -0.00005 0.00001 -0.00000 0.00000 2.27886 R7 2.73926 0.00003 0.00000 0.00008 0.00008 2.73934 R8 2.06410 -0.00003 -0.00000 -0.00008 -0.00008 2.06403 R9 2.06186 0.00003 0.00000 0.00009 0.00010 2.06196 R10 2.06216 -0.00002 0.00000 -0.00005 -0.00005 2.06210 R11 2.26461 0.00000 -0.00000 0.00001 0.00001 2.26461 R12 2.01024 -0.00001 -0.00000 -0.00003 -0.00003 2.01021 A1 1.87668 -0.00007 -0.00000 -0.00031 -0.00032 1.87636 A2 1.89673 0.00002 -0.00002 0.00021 0.00019 1.89692 A3 1.88576 -0.00001 0.00001 -0.00042 -0.00040 1.88536 A4 1.95679 0.00003 0.00001 0.00026 0.00027 1.95706 A5 1.95986 0.00003 0.00001 0.00010 0.00010 1.95996 A6 1.88597 -0.00001 -0.00001 0.00014 0.00013 1.88610 A7 2.02291 -0.00022 -0.00002 -0.00067 -0.00068 2.02223 A8 2.18351 -0.00017 -0.00001 -0.00055 -0.00056 2.18295 A9 1.94147 0.00006 0.00001 0.00041 0.00042 1.94189 A10 2.15690 0.00026 -0.00002 0.00018 0.00016 2.15706 A11 1.91087 -0.00003 -0.00000 -0.00018 -0.00018 1.91069 A12 1.93890 0.00003 0.00000 0.00013 0.00013 1.93903 A13 1.93716 -0.00001 0.00000 -0.00002 -0.00001 1.93715 A14 1.89200 -0.00001 -0.00001 -0.00017 -0.00018 1.89182 A15 1.88965 0.00002 0.00000 0.00020 0.00020 1.88985 A16 1.89403 -0.00001 -0.00000 0.00004 0.00004 1.89406 A17 3.18719 0.00007 0.00004 0.00129 0.00133 3.18852 A18 3.14217 -0.00001 -0.00001 -0.00065 -0.00066 3.14150 A19 3.10752 0.00004 0.00004 0.00107 0.00112 3.10863 A20 3.14526 0.00000 -0.00001 -0.00014 -0.00015 3.14511 D1 3.03859 -0.00000 0.00029 0.00168 0.00197 3.04056 D2 -1.12286 0.00001 0.00029 0.00192 0.00221 -1.12065 D3 0.91948 0.00000 0.00028 0.00198 0.00225 0.92173 D4 -3.13778 0.00001 -0.00003 -0.00033 -0.00036 -3.13814 D5 -1.04871 0.00000 -0.00004 -0.00057 -0.00061 -1.04932 D6 1.06032 0.00001 -0.00004 -0.00045 -0.00049 1.05983 D7 1.06162 0.00001 -0.00001 -0.00054 -0.00055 1.06107 D8 -3.13249 -0.00000 -0.00002 -0.00079 -0.00081 -3.13329 D9 -1.02346 0.00001 -0.00002 -0.00066 -0.00068 -1.02414 D10 -1.06569 -0.00002 -0.00001 -0.00098 -0.00099 -1.06668 D11 1.02339 -0.00003 -0.00002 -0.00123 -0.00125 1.02214 D12 3.13241 -0.00003 -0.00002 -0.00110 -0.00112 3.13129 D13 0.31416 -0.00687 -0.00000 0.00000 -0.00000 0.31416 D14 -2.88081 -0.00380 -0.00032 0.00059 0.00027 -2.88054 D15 3.08187 0.00343 -0.00036 0.00066 0.00030 3.08217 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.004048 0.001800 NO RMS Displacement 0.001561 0.001200 NO Predicted change in Energy=-4.447776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003079 -0.007156 0.000394 2 8 0 0.019910 0.209146 1.437774 3 6 0 1.222439 0.121077 2.029533 4 8 0 2.282403 0.188909 1.458470 5 6 0 -1.442454 -0.009071 -0.442350 6 1 0 -1.492696 -0.173300 -1.520999 7 1 0 -2.003982 -0.802580 0.053248 8 1 0 -1.920988 0.945817 -0.218851 9 1 0 0.578670 0.785720 -0.479086 10 1 0 0.499951 -0.957002 -0.203947 11 6 0 1.092818 0.002868 3.468475 12 6 0 1.048156 -0.105280 4.661132 13 1 0 1.007679 -0.199149 5.719966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453661 0.000000 3 C 2.370799 1.343135 0.000000 4 O 2.712885 2.262678 1.205918 0.000000 5 C 1.511818 2.391860 3.637142 4.186512 0.000000 6 H 2.139996 3.344933 4.479385 4.822842 1.092236 7 H 2.159581 2.652667 3.894694 4.618528 1.091141 8 H 2.158301 2.655970 3.951780 4.588553 1.091219 9 H 1.090806 2.078220 2.673828 2.648209 2.172093 10 H 1.091258 2.070166 2.583152 2.693303 2.174476 11 C 3.635274 2.305955 1.449596 2.343042 4.660719 12 C 4.777477 3.397969 2.647060 3.444845 5.679606 13 H 5.810300 4.413566 3.710520 4.464959 6.634261 6 7 8 9 10 6 H 0.000000 7 H 1.770781 0.000000 8 H 1.769590 1.771389 0.000000 9 H 2.509155 3.078339 2.518263 0.000000 10 H 2.513853 2.521840 3.079267 1.766062 0.000000 11 C 5.622346 4.680031 4.854746 4.057147 3.841813 12 C 6.684258 5.570850 5.808172 5.237951 4.969402 13 H 7.660556 6.445613 6.719939 6.291443 5.993736 11 12 13 11 C 0.000000 12 C 1.198383 0.000000 13 H 2.262138 1.063757 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3160751 1.4932671 1.2305492 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3149554641 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.12D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001021 0.000353 -0.000009 Rot= 1.000000 -0.000125 -0.000024 -0.000298 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) = -344.634026137 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0039 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 6 0.000622981 0.004244807 -0.000625305 2 8 -0.000871006 -0.009155253 0.000564848 3 6 0.000288059 0.010621143 0.000868584 4 8 -0.000038159 -0.005684131 -0.000767699 5 6 -0.000000262 -0.000005970 -0.000014798 6 1 -0.000007495 0.000001599 -0.000003512 7 1 -0.000006370 -0.000002300 -0.000005742 8 1 0.000003136 -0.000002924 0.000005459 9 1 -0.000004868 -0.000010778 -0.000000979 10 1 0.000002760 -0.000003260 -0.000010229 11 6 0.000014643 -0.000006421 -0.000009944 12 6 -0.000003371 0.000003345 -0.000001617 13 1 -0.000000048 0.000000144 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.010621143 RMS 0.002533070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006875634 RMS 0.001250919 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 4 out of 61 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= -4.46D-07 DEPred=-4.45D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.05D-03 DXMaxT set to 1.41D-01 ITU= 0 1 0 Eigenvalues --- 0.00280 0.00524 0.01956 0.03733 0.04667 Eigenvalues --- 0.05141 0.05666 0.05760 0.05875 0.06212 Eigenvalues --- 0.07786 0.11282 0.13916 0.15987 0.16008 Eigenvalues --- 0.16097 0.22104 0.23513 0.25157 0.28504 Eigenvalues --- 0.31501 0.34211 0.34579 0.34648 0.34677 Eigenvalues --- 0.34756 0.38034 0.38128 0.39491 0.55039 Eigenvalues --- 1.00333 1.058331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.12596624D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95871 0.04129 Iteration 1 RMS(Cart)= 0.00041799 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74702 0.00001 0.00002 -0.00001 0.00001 2.74703 R2 2.85692 0.00002 0.00001 0.00003 0.00004 2.85696 R3 2.06133 -0.00001 -0.00001 0.00000 -0.00001 2.06132 R4 2.06218 0.00001 -0.00000 0.00001 0.00001 2.06218 R5 2.53816 -0.00005 0.00002 -0.00013 -0.00011 2.53805 R6 2.27886 0.00001 -0.00000 0.00001 0.00001 2.27887 R7 2.73934 -0.00001 -0.00000 -0.00002 -0.00003 2.73931 R8 2.06403 0.00000 0.00000 0.00000 0.00001 2.06403 R9 2.06196 0.00000 -0.00000 0.00002 0.00001 2.06197 R10 2.06210 -0.00000 0.00000 -0.00001 -0.00001 2.06209 R11 2.26461 -0.00000 -0.00000 -0.00000 -0.00000 2.26461 R12 2.01021 0.00000 0.00000 -0.00000 -0.00000 2.01021 A1 1.87636 0.00001 0.00001 0.00007 0.00008 1.87644 A2 1.89692 -0.00001 -0.00001 -0.00002 -0.00003 1.89689 A3 1.88536 0.00000 0.00002 0.00009 0.00011 1.88546 A4 1.95706 -0.00000 -0.00001 -0.00005 -0.00006 1.95700 A5 1.95996 -0.00001 -0.00000 -0.00001 -0.00001 1.95995 A6 1.88610 -0.00000 -0.00001 -0.00007 -0.00007 1.88603 A7 2.02223 0.00003 0.00003 0.00008 0.00011 2.02234 A8 2.18295 0.00001 0.00002 -0.00011 -0.00008 2.18286 A9 1.94189 -0.00003 -0.00002 0.00013 0.00011 1.94200 A10 2.15706 0.00016 -0.00001 -0.00002 -0.00003 2.15703 A11 1.91069 0.00001 0.00001 0.00006 0.00007 1.91076 A12 1.93903 0.00001 -0.00001 0.00007 0.00006 1.93909 A13 1.93715 -0.00001 0.00000 -0.00007 -0.00007 1.93708 A14 1.89182 -0.00001 0.00001 -0.00006 -0.00005 1.89177 A15 1.88985 -0.00000 -0.00001 0.00001 0.00001 1.88986 A16 1.89406 -0.00000 -0.00000 -0.00002 -0.00002 1.89404 A17 3.18852 -0.00000 -0.00005 0.00004 -0.00002 3.18851 A18 3.14150 0.00000 0.00003 -0.00001 0.00002 3.14152 A19 3.10863 0.00001 -0.00005 0.00019 0.00014 3.10878 A20 3.14511 -0.00000 0.00001 -0.00009 -0.00008 3.14503 D1 3.04056 -0.00000 -0.00008 -0.00058 -0.00066 3.03990 D2 -1.12065 -0.00000 -0.00009 -0.00061 -0.00070 -1.12135 D3 0.92173 -0.00000 -0.00009 -0.00065 -0.00075 0.92098 D4 -3.13814 -0.00001 0.00001 -0.00060 -0.00059 -3.13873 D5 -1.04932 -0.00000 0.00003 -0.00059 -0.00056 -1.04988 D6 1.05983 -0.00001 0.00002 -0.00062 -0.00060 1.05924 D7 1.06107 -0.00001 0.00002 -0.00059 -0.00056 1.06051 D8 -3.13329 -0.00000 0.00003 -0.00057 -0.00054 -3.13383 D9 -1.02414 -0.00001 0.00003 -0.00060 -0.00057 -1.02471 D10 -1.06668 0.00000 0.00004 -0.00046 -0.00041 -1.06710 D11 1.02214 0.00001 0.00005 -0.00044 -0.00039 1.02175 D12 3.13129 0.00000 0.00005 -0.00047 -0.00043 3.13087 D13 0.31416 -0.00688 0.00000 0.00000 -0.00000 0.31416 D14 -2.88054 -0.00382 -0.00001 0.00005 0.00004 -2.88050 D15 3.08217 0.00341 -0.00001 0.00007 0.00005 3.08222 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001599 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-2.990343D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4537 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5118 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3431 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2059 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4496 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1984 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5077 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.6856 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.0231 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.1313 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.2975 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0657 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8652 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0736 -DE/DX = 0.0 ! ! A9 A(2,3,11) 111.2619 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.5905 -DE/DX = 0.0002 ! ! A11 A(1,5,6) 109.4743 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.0982 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.9906 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.3931 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.2806 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5219 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.689 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 179.9949 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.1116 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2018 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 174.2111 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -64.2084 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 52.8111 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.8022 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.1217 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.7239 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.795 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.5245 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.6789 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.1164 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.5642 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.4098 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 18.0 -DE/DX = -0.0069 ! ! D14 D(1,2,3,11) -165.043 -DE/DX = -0.0038 ! ! D15 D(2,3,4,11) 176.5953 -DE/DX = 0.0034 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02669490 RMS(Int)= 0.00913123 Iteration 2 RMS(Cart)= 0.00047748 RMS(Int)= 0.00912531 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00912531 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00912531 Iteration 1 RMS(Cart)= 0.00951609 RMS(Int)= 0.00325376 Iteration 2 RMS(Cart)= 0.00339333 RMS(Int)= 0.00360729 Iteration 3 RMS(Cart)= 0.00120923 RMS(Int)= 0.00387971 Iteration 4 RMS(Cart)= 0.00043082 RMS(Int)= 0.00399099 Iteration 5 RMS(Cart)= 0.00015348 RMS(Int)= 0.00403225 Iteration 6 RMS(Cart)= 0.00005467 RMS(Int)= 0.00404714 Iteration 7 RMS(Cart)= 0.00001948 RMS(Int)= 0.00405247 Iteration 8 RMS(Cart)= 0.00000694 RMS(Int)= 0.00405437 Iteration 9 RMS(Cart)= 0.00000247 RMS(Int)= 0.00405505 Iteration 10 RMS(Cart)= 0.00000088 RMS(Int)= 0.00405529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002808 -0.021291 0.002647 2 8 0 0.024953 0.241408 1.432253 3 6 0 1.225513 0.147027 2.026902 4 8 0 2.286667 0.275864 1.468466 5 6 0 -1.442716 -0.007687 -0.440014 6 1 0 -1.496929 -0.205360 -1.512882 7 1 0 -2.020263 -0.773188 0.080711 8 1 0 -1.901357 0.963572 -0.247275 9 1 0 0.594413 0.743483 -0.502406 10 1 0 0.479829 -0.987393 -0.170692 11 6 0 1.092899 0.000413 3.462958 12 6 0 1.045870 -0.131105 4.653187 13 1 0 1.003299 -0.245743 5.709905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453711 0.000000 3 C 2.370854 1.343079 0.000000 4 O 2.730007 2.262266 1.206025 0.000000 5 C 1.511844 2.391963 3.637177 4.198927 0.000000 6 H 2.140075 3.345078 4.479502 4.841034 1.092272 7 H 2.159689 2.653107 3.894806 4.644999 1.091195 8 H 2.158300 2.655750 3.951701 4.577800 1.091258 9 H 1.090850 2.078286 2.674219 2.639456 2.172106 10 H 1.091306 2.070337 2.583093 2.747238 2.174520 11 C 3.628019 2.307022 1.449599 2.340716 4.654310 12 C 4.767343 3.399331 2.647074 3.442042 5.670008 13 H 5.798634 4.415063 3.710546 4.461940 6.622776 6 7 8 9 10 6 H 0.000000 7 H 1.770832 0.000000 8 H 1.769668 1.771454 0.000000 9 H 2.508999 3.078449 2.518412 0.000000 10 H 2.514085 2.521814 3.079314 1.766096 0.000000 11 C 5.613247 4.661527 4.864059 4.065065 3.815105 12 C 6.670213 5.542650 5.822284 5.248701 4.931880 13 H 7.643391 6.411548 6.737021 6.303853 5.950250 11 12 13 11 C 0.000000 12 C 1.198397 0.000000 13 H 2.262165 1.063770 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2618384 1.4956846 1.2320657 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.2596720616 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.19D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.006211 0.039956 -0.002520 Rot= 0.999931 -0.005287 0.000289 -0.010475 Ang= -1.35 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) = -344.632695132 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0039 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 6 0.000840394 0.005636107 -0.001298571 2 8 -0.001769685 -0.012725125 0.000515895 3 6 0.001050258 0.017604436 0.002500821 4 8 0.000145625 -0.008745199 -0.001546474 5 6 0.000043391 -0.000191355 -0.000093275 6 1 -0.000018706 0.000024228 0.000003119 7 1 0.000012824 0.000032795 -0.000002205 8 1 0.000081418 -0.000014835 0.000010894 9 1 -0.000169354 -0.000049233 -0.000108189 10 1 -0.000123653 -0.000162042 0.000089077 11 6 -0.000056385 -0.001403788 -0.000212172 12 6 -0.000035262 -0.000078411 0.000141663 13 1 -0.000000864 0.000072422 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.017604436 RMS 0.003915288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009442672 RMS 0.001759393 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00279 0.00523 0.01956 0.03733 0.04668 Eigenvalues --- 0.05144 0.05666 0.05761 0.05875 0.06212 Eigenvalues --- 0.07786 0.11282 0.13916 0.15987 0.16008 Eigenvalues --- 0.16097 0.22103 0.23475 0.25157 0.28504 Eigenvalues --- 0.31501 0.34211 0.34579 0.34648 0.34677 Eigenvalues --- 0.34756 0.38034 0.38128 0.39491 0.55038 Eigenvalues --- 1.00333 1.058331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.13672110D-04 EMin= 2.79499644D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01719654 RMS(Int)= 0.00014970 Iteration 2 RMS(Cart)= 0.00031469 RMS(Int)= 0.00003766 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003766 Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74712 0.00041 0.00000 0.00105 0.00105 2.74817 R2 2.85697 -0.00009 0.00000 -0.00022 -0.00022 2.85675 R3 2.06141 -0.00008 0.00000 -0.00028 -0.00028 2.06113 R4 2.06227 0.00008 0.00000 0.00026 0.00026 2.06253 R5 2.53805 0.00085 0.00000 0.00199 0.00199 2.54004 R6 2.27906 -0.00009 0.00000 -0.00057 -0.00057 2.27849 R7 2.73935 0.00008 0.00000 0.00003 0.00003 2.73938 R8 2.06410 -0.00001 0.00000 -0.00002 -0.00002 2.06408 R9 2.06206 -0.00003 0.00000 -0.00014 -0.00014 2.06192 R10 2.06218 -0.00005 0.00000 -0.00008 -0.00008 2.06210 R11 2.26464 0.00014 0.00000 0.00015 0.00015 2.26479 R12 2.01023 -0.00001 0.00000 -0.00001 -0.00001 2.01023 A1 1.87641 0.00011 0.00000 0.00014 0.00014 1.87655 A2 1.89691 0.00013 0.00000 0.00219 0.00219 1.89910 A3 1.88548 -0.00009 0.00000 -0.00152 -0.00152 1.88396 A4 1.95700 -0.00014 0.00000 -0.00092 -0.00092 1.95608 A5 1.95994 -0.00014 0.00000 -0.00116 -0.00116 1.95878 A6 1.88604 0.00014 0.00000 0.00134 0.00134 1.88738 A7 2.02231 0.00057 0.00000 0.00150 0.00150 2.02381 A8 2.18217 0.00039 0.00000 0.00087 0.00073 2.18290 A9 1.94330 -0.00040 0.00000 -0.00015 -0.00030 1.94300 A10 2.15317 0.00054 0.00000 0.00211 0.00197 2.15514 A11 1.91073 0.00005 0.00000 0.00018 0.00018 1.91090 A12 1.93909 0.00002 0.00000 0.00007 0.00007 1.93916 A13 1.93708 -0.00012 0.00000 -0.00063 -0.00063 1.93645 A14 1.89178 -0.00000 0.00000 0.00041 0.00041 1.89219 A15 1.88988 0.00002 0.00000 -0.00010 -0.00010 1.88978 A16 1.89405 0.00004 0.00000 0.00008 0.00008 1.89413 A17 3.18851 -0.00001 0.00000 -0.00249 -0.00249 3.18602 A18 3.14152 0.00005 0.00000 0.00073 0.00073 3.14225 A19 3.10878 0.00013 0.00000 -0.00103 -0.00103 3.10775 A20 3.14503 0.00008 0.00000 0.00043 0.00043 3.14547 D1 3.03990 -0.00006 0.00000 -0.01221 -0.01221 3.02769 D2 -1.12137 -0.00009 0.00000 -0.01197 -0.01197 -1.13334 D3 0.92099 0.00010 0.00000 -0.01004 -0.01004 0.91096 D4 -3.13873 0.00007 0.00000 0.00197 0.00197 -3.13676 D5 -1.04989 0.00011 0.00000 0.00264 0.00264 -1.04725 D6 1.05924 0.00009 0.00000 0.00237 0.00237 1.06160 D7 1.06051 -0.00008 0.00000 -0.00027 -0.00027 1.06024 D8 -3.13383 -0.00004 0.00000 0.00040 0.00040 -3.13343 D9 -1.02471 -0.00006 0.00000 0.00013 0.00013 -1.02458 D10 -1.06710 -0.00005 0.00000 -0.00049 -0.00049 -1.06759 D11 1.02174 -0.00001 0.00000 0.00018 0.00018 1.02193 D12 3.13087 -0.00003 0.00000 -0.00009 -0.00009 3.13077 D13 0.41888 -0.00944 0.00000 0.00000 0.00000 0.41888 D14 -2.82245 -0.00368 0.00000 0.03120 0.03118 -2.79126 D15 3.03032 0.00638 0.00000 0.03468 0.03470 3.06502 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.050004 0.001800 NO RMS Displacement 0.017283 0.001200 NO Predicted change in Energy=-5.711560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003997 -0.017443 0.002771 2 8 0 0.030449 0.267869 1.428532 3 6 0 1.230306 0.168656 2.026189 4 8 0 2.293475 0.275489 1.467596 5 6 0 -1.442653 -0.010369 -0.435951 6 1 0 -1.500266 -0.226894 -1.504986 7 1 0 -2.019537 -0.765509 0.100254 8 1 0 -1.899202 0.964864 -0.259225 9 1 0 0.593974 0.737767 -0.518011 10 1 0 0.478547 -0.987601 -0.154859 11 6 0 1.093163 0.005134 3.460008 12 6 0 1.040047 -0.142006 4.648231 13 1 0 0.992687 -0.269958 5.703211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454269 0.000000 3 C 2.373328 1.344133 0.000000 4 O 2.733722 2.263377 1.205724 0.000000 5 C 1.511728 2.392434 3.638528 4.202839 0.000000 6 H 2.140095 3.345655 4.481259 4.845731 1.092264 7 H 2.159582 2.652289 3.891448 4.642777 1.091122 8 H 2.157716 2.656667 3.956120 4.586469 1.091214 9 H 1.090701 2.080240 2.683609 2.654174 2.171241 10 H 1.091444 2.069812 2.580512 2.742575 2.173707 11 C 3.624815 2.307658 1.449616 2.341698 4.648558 12 C 4.761220 3.399080 2.647227 3.444100 5.659508 13 H 5.791053 4.414526 3.710706 4.464303 6.609658 6 7 8 9 10 6 H 0.000000 7 H 1.771029 0.000000 8 H 1.769565 1.771411 0.000000 9 H 2.508093 3.077747 2.516837 0.000000 10 H 2.513408 2.520879 3.078426 1.766945 0.000000 11 C 5.606325 4.644431 4.869089 4.075608 3.798755 12 C 6.657513 5.516694 5.826446 5.259566 4.909173 13 H 7.627240 6.380611 6.740806 6.314910 5.924216 11 12 13 11 C 0.000000 12 C 1.198476 0.000000 13 H 2.262240 1.063766 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2110202 1.4989542 1.2334466 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.2140818458 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003719 0.011879 -0.002223 Rot= 1.000000 -0.000373 0.000080 -0.000039 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) = -344.632752595 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0039 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 6 0.001007709 0.005272718 -0.001088490 2 8 -0.001478325 -0.011484999 0.000887715 3 6 0.000591053 0.013381776 0.001525268 4 8 -0.000043216 -0.007167246 -0.001292148 5 6 -0.000010212 -0.000004451 0.000011741 6 1 0.000006478 0.000004198 0.000001794 7 1 -0.000002087 -0.000000985 -0.000003926 8 1 -0.000001785 0.000001183 0.000003482 9 1 -0.000001035 0.000007848 0.000009448 10 1 -0.000017084 -0.000001069 0.000014618 11 6 -0.000058666 -0.000008518 -0.000066789 12 6 0.000009167 0.000000928 0.000000528 13 1 -0.000001996 -0.000001382 -0.000003240 ------------------------------------------------------------------- Cartesian Forces: Max 0.013381776 RMS 0.003201275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008717016 RMS 0.001585528 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 5 out of 61 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-05 DEPred=-5.71D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 2.3784D-01 1.5351D-01 Trust test= 1.01D+00 RLast= 5.12D-02 DXMaxT set to 1.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00524 0.01956 0.03735 0.04619 Eigenvalues --- 0.05125 0.05669 0.05765 0.05876 0.06215 Eigenvalues --- 0.07783 0.11274 0.13916 0.15986 0.16009 Eigenvalues --- 0.16097 0.22109 0.23504 0.25158 0.28531 Eigenvalues --- 0.31501 0.34213 0.34579 0.34648 0.34677 Eigenvalues --- 0.34756 0.38035 0.38165 0.39492 0.54955 Eigenvalues --- 1.00338 1.058331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.42068727D-07 EMin= 2.80749611D-03 Quartic linear search produced a step of 0.01217. Iteration 1 RMS(Cart)= 0.00108732 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74817 -0.00002 0.00001 -0.00005 -0.00004 2.74813 R2 2.85675 0.00000 -0.00000 0.00003 0.00003 2.85678 R3 2.06113 0.00000 -0.00000 -0.00003 -0.00003 2.06110 R4 2.06253 -0.00001 0.00000 -0.00001 -0.00000 2.06253 R5 2.54004 0.00006 0.00002 0.00010 0.00012 2.54017 R6 2.27849 -0.00007 -0.00001 -0.00007 -0.00008 2.27841 R7 2.73938 -0.00006 0.00000 -0.00017 -0.00017 2.73921 R8 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 R9 2.06192 -0.00000 -0.00000 -0.00000 -0.00000 2.06192 R10 2.06210 0.00000 -0.00000 0.00001 0.00001 2.06210 R11 2.26479 -0.00000 0.00000 -0.00000 -0.00000 2.26479 R12 2.01023 -0.00000 -0.00000 -0.00000 -0.00000 2.01022 A1 1.87655 -0.00001 0.00000 -0.00008 -0.00007 1.87648 A2 1.89910 -0.00000 0.00003 -0.00005 -0.00002 1.89907 A3 1.88396 0.00000 -0.00002 -0.00006 -0.00008 1.88388 A4 1.95608 0.00000 -0.00001 0.00008 0.00007 1.95614 A5 1.95878 -0.00000 -0.00001 -0.00005 -0.00006 1.95871 A6 1.88738 0.00001 0.00002 0.00015 0.00017 1.88755 A7 2.02381 -0.00001 0.00002 -0.00003 -0.00001 2.02380 A8 2.18290 0.00002 0.00001 -0.00011 -0.00011 2.18279 A9 1.94300 -0.00014 -0.00000 -0.00023 -0.00023 1.94277 A10 2.15514 0.00036 0.00002 0.00034 0.00036 2.15550 A11 1.91090 -0.00001 0.00000 -0.00006 -0.00006 1.91085 A12 1.93916 0.00001 0.00000 0.00006 0.00006 1.93923 A13 1.93645 -0.00000 -0.00001 -0.00001 -0.00002 1.93643 A14 1.89219 0.00000 0.00001 0.00001 0.00001 1.89221 A15 1.88978 0.00000 -0.00000 -0.00000 -0.00000 1.88978 A16 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89412 A17 3.18602 0.00001 -0.00003 0.00015 0.00012 3.18613 A18 3.14225 -0.00001 0.00001 -0.00019 -0.00018 3.14207 A19 3.10775 -0.00001 -0.00001 -0.00002 -0.00003 3.10772 A20 3.14547 -0.00000 0.00001 -0.00003 -0.00003 3.14544 D1 3.02769 0.00001 -0.00015 0.00227 0.00212 3.02980 D2 -1.13334 0.00000 -0.00015 0.00229 0.00214 -1.13119 D3 0.91096 0.00001 -0.00012 0.00241 0.00228 0.91324 D4 -3.13676 -0.00000 0.00002 -0.00026 -0.00024 -3.13699 D5 -1.04725 -0.00000 0.00003 -0.00025 -0.00022 -1.04746 D6 1.06160 -0.00000 0.00003 -0.00022 -0.00019 1.06141 D7 1.06024 0.00000 -0.00000 -0.00020 -0.00020 1.06004 D8 -3.13343 0.00000 0.00000 -0.00018 -0.00018 -3.13361 D9 -1.02458 0.00001 0.00000 -0.00015 -0.00015 -1.02474 D10 -1.06759 -0.00001 -0.00001 -0.00042 -0.00042 -1.06801 D11 1.02193 -0.00001 0.00000 -0.00041 -0.00040 1.02152 D12 3.13077 -0.00001 -0.00000 -0.00037 -0.00037 3.13040 D13 0.41888 -0.00872 0.00000 0.00000 -0.00000 0.41888 D14 -2.79126 -0.00481 0.00038 0.00004 0.00042 -2.79085 D15 3.06502 0.00434 0.00042 0.00002 0.00044 3.06546 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004575 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-8.638773D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003947 -0.018265 0.002991 2 8 0 0.030169 0.267140 1.428716 3 6 0 1.230296 0.169611 2.026256 4 8 0 2.293148 0.277910 1.467432 5 6 0 -1.442610 -0.010209 -0.436063 6 1 0 -1.500055 -0.226540 -1.505145 7 1 0 -2.020155 -0.765030 0.099875 8 1 0 -1.898556 0.965311 -0.259333 9 1 0 0.594615 0.736484 -0.517644 10 1 0 0.477738 -0.988845 -0.154310 11 6 0 1.093220 0.005420 3.459915 12 6 0 1.040298 -0.142244 4.648080 13 1 0 0.992931 -0.270742 5.702991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454247 0.000000 3 C 2.373358 1.344199 0.000000 4 O 2.733632 2.263336 1.205681 0.000000 5 C 1.511741 2.392363 3.638650 4.202641 0.000000 6 H 2.140064 3.345571 4.481355 4.845520 1.092261 7 H 2.159638 2.652362 3.892291 4.643546 1.091120 8 H 2.157720 2.656489 3.955599 4.585261 1.091219 9 H 1.090686 2.080193 2.682697 2.652514 2.171288 10 H 1.091442 2.069731 2.581324 2.744162 2.173672 11 C 3.624555 2.307454 1.449526 2.341808 4.648583 12 C 4.760908 3.398861 2.647133 3.444225 5.659573 13 H 5.790668 4.414256 3.710611 4.464476 6.609669 6 7 8 9 10 6 H 0.000000 7 H 1.771035 0.000000 8 H 1.769564 1.771411 0.000000 9 H 2.508030 3.077808 2.516940 0.000000 10 H 2.513469 2.520749 3.078397 1.767040 0.000000 11 C 5.606309 4.645059 4.868770 4.074805 3.798685 12 C 6.657527 5.517282 5.826340 5.258850 4.908783 13 H 7.627198 6.381059 6.740759 6.314227 5.923603 11 12 13 11 C 0.000000 12 C 1.198475 0.000000 13 H 2.262237 1.063764 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2112650 1.4990057 1.2334968 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.2179662454 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000092 0.000548 -0.000013 Rot= 1.000000 -0.000112 -0.000013 -0.000325 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) = -344.632752706 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0039 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 6 0.000972367 0.005282837 -0.001068423 2 8 -0.001448550 -0.011469031 0.000900075 3 6 0.000466658 0.013329485 0.001452261 4 8 0.000028164 -0.007146776 -0.001274508 5 6 -0.000000570 0.000000202 -0.000003211 6 1 -0.000000315 0.000001668 -0.000000239 7 1 0.000001508 -0.000001922 -0.000001539 8 1 0.000001263 -0.000000571 0.000002410 9 1 -0.000001289 0.000002859 -0.000003573 10 1 -0.000006570 -0.000001223 0.000004925 11 6 -0.000013385 0.000004957 -0.000008285 12 6 0.000001100 -0.000002409 0.000000761 13 1 -0.000000381 -0.000000076 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.013329485 RMS 0.003191119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008706188 RMS 0.001583492 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 5 out of 61 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= -1.11D-07 DEPred=-8.64D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.96D-03 DXMaxT set to 1.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00220 0.00508 0.01952 0.03738 0.04520 Eigenvalues --- 0.05359 0.05661 0.05799 0.05876 0.06219 Eigenvalues --- 0.07790 0.11214 0.13959 0.15985 0.16014 Eigenvalues --- 0.16157 0.21247 0.22352 0.25209 0.28465 Eigenvalues --- 0.31488 0.34174 0.34579 0.34648 0.34681 Eigenvalues --- 0.34755 0.37953 0.38053 0.39482 0.54455 Eigenvalues --- 0.99489 1.058371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.52155950D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68126 -0.68126 Iteration 1 RMS(Cart)= 0.00072280 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74813 -0.00001 -0.00003 0.00001 -0.00002 2.74811 R2 2.85678 -0.00000 0.00002 -0.00002 0.00000 2.85678 R3 2.06110 0.00000 -0.00002 0.00001 -0.00000 2.06109 R4 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 R5 2.54017 0.00006 0.00008 0.00007 0.00016 2.54033 R6 2.27841 -0.00003 -0.00005 0.00001 -0.00005 2.27836 R7 2.73921 -0.00001 -0.00011 0.00007 -0.00004 2.73917 R8 2.06408 -0.00000 -0.00000 0.00000 -0.00000 2.06407 R9 2.06192 -0.00000 -0.00000 -0.00000 -0.00000 2.06192 R10 2.06210 -0.00000 0.00001 -0.00001 -0.00000 2.06210 R11 2.26479 0.00000 -0.00000 0.00000 0.00000 2.26479 R12 2.01022 -0.00000 -0.00000 0.00000 -0.00000 2.01022 A1 1.87648 0.00000 -0.00005 0.00004 -0.00001 1.87647 A2 1.89907 0.00000 -0.00002 0.00005 0.00003 1.89910 A3 1.88388 -0.00000 -0.00006 0.00001 -0.00005 1.88383 A4 1.95614 -0.00000 0.00005 -0.00006 -0.00001 1.95613 A5 1.95871 -0.00000 -0.00004 -0.00002 -0.00006 1.95865 A6 1.88755 0.00000 0.00012 -0.00002 0.00009 1.88764 A7 2.02380 -0.00000 -0.00001 -0.00001 -0.00001 2.02379 A8 2.18279 0.00005 -0.00007 0.00004 -0.00003 2.18276 A9 1.94277 -0.00009 -0.00016 0.00004 -0.00012 1.94265 A10 2.15550 0.00029 0.00025 -0.00010 0.00015 2.15566 A11 1.91085 0.00000 -0.00004 0.00005 0.00001 1.91086 A12 1.93923 -0.00000 0.00004 -0.00004 0.00001 1.93923 A13 1.93643 -0.00000 -0.00001 -0.00002 -0.00003 1.93640 A14 1.89221 -0.00000 0.00001 -0.00000 0.00001 1.89221 A15 1.88978 0.00000 -0.00000 0.00001 0.00000 1.88979 A16 1.89412 0.00000 -0.00000 0.00001 0.00001 1.89413 A17 3.18613 -0.00000 0.00008 -0.00009 -0.00001 3.18612 A18 3.14207 -0.00000 -0.00012 0.00008 -0.00004 3.14203 A19 3.10772 -0.00001 -0.00002 -0.00007 -0.00009 3.10763 A20 3.14544 -0.00000 -0.00002 0.00004 0.00003 3.14546 D1 3.02980 0.00000 0.00144 0.00002 0.00146 3.03126 D2 -1.13119 -0.00000 0.00146 0.00000 0.00146 -1.12973 D3 0.91324 0.00001 0.00156 0.00001 0.00156 0.91480 D4 -3.13699 -0.00000 -0.00016 -0.00009 -0.00025 -3.13724 D5 -1.04746 -0.00000 -0.00015 -0.00008 -0.00023 -1.04769 D6 1.06141 -0.00000 -0.00013 -0.00011 -0.00024 1.06117 D7 1.06004 -0.00000 -0.00014 -0.00014 -0.00028 1.05976 D8 -3.13361 -0.00000 -0.00012 -0.00014 -0.00026 -3.13387 D9 -1.02474 -0.00000 -0.00010 -0.00016 -0.00027 -1.02500 D10 -1.06801 -0.00000 -0.00029 -0.00006 -0.00034 -1.06835 D11 1.02152 -0.00000 -0.00027 -0.00005 -0.00033 1.02120 D12 3.13040 -0.00000 -0.00026 -0.00008 -0.00033 3.13006 D13 0.41888 -0.00871 -0.00000 0.00000 -0.00000 0.41888 D14 -2.79085 -0.00483 0.00028 -0.00020 0.00009 -2.79076 D15 3.06546 0.00432 0.00030 -0.00021 0.00009 3.06555 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002972 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-3.869205D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003874 -0.018829 0.003135 2 8 0 0.029930 0.266539 1.428858 3 6 0 1.230278 0.170133 2.026324 4 8 0 2.292937 0.279483 1.467389 5 6 0 -1.442592 -0.010088 -0.436213 6 1 0 -1.499913 -0.226124 -1.505361 7 1 0 -2.020554 -0.764803 0.099423 8 1 0 -1.898153 0.965582 -0.259324 9 1 0 0.594994 0.735635 -0.517395 10 1 0 0.477159 -0.989679 -0.154023 11 6 0 1.093323 0.005635 3.459936 12 6 0 1.040509 -0.142352 4.648066 13 1 0 0.993194 -0.271134 5.702944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454235 0.000000 3 C 2.373409 1.344282 0.000000 4 O 2.733649 2.263372 1.205657 0.000000 5 C 1.511743 2.392349 3.638792 4.202586 0.000000 6 H 2.140072 3.345562 4.481492 4.845471 1.092261 7 H 2.159643 2.652461 3.892938 4.644143 1.091119 8 H 2.157696 2.656336 3.955250 4.584485 1.091219 9 H 1.090683 2.080204 2.682141 2.651500 2.171278 10 H 1.091443 2.069688 2.581911 2.745322 2.173631 11 C 3.624496 2.307412 1.449504 2.341861 4.648773 12 C 4.760804 3.398788 2.647110 3.444303 5.659786 13 H 5.790530 4.414156 3.710588 4.464576 6.609875 6 7 8 9 10 6 H 0.000000 7 H 1.771038 0.000000 8 H 1.769567 1.771416 0.000000 9 H 2.507926 3.077803 2.516993 0.000000 10 H 2.513553 2.520590 3.078350 1.767097 0.000000 11 C 5.606493 4.645735 4.868605 4.074358 3.798816 12 C 6.657735 5.517944 5.826296 5.258453 4.908705 13 H 7.627403 6.381679 6.740771 6.313855 5.923399 11 12 13 11 C 0.000000 12 C 1.198475 0.000000 13 H 2.262236 1.063763 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2116976 1.4989503 1.2334748 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.2168602428 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000061 0.000299 0.000034 Rot= 1.000000 -0.000070 -0.000008 -0.000211 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) = -344.632752747 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0039 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 6 0.000960432 0.005286864 -0.001067142 2 8 -0.001398505 -0.011464191 0.000916759 3 6 0.000378581 0.013318347 0.001421457 4 8 0.000058260 -0.007141187 -0.001271047 5 6 0.000000039 0.000000168 -0.000002659 6 1 -0.000000589 0.000000268 0.000000362 7 1 -0.000000440 -0.000001288 -0.000000729 8 1 0.000000200 -0.000000540 0.000000945 9 1 0.000000255 -0.000000908 -0.000002918 10 1 0.000000630 -0.000000737 0.000000299 11 6 0.000001543 0.000004032 0.000004802 12 6 -0.000000445 -0.000001143 -0.000000399 13 1 0.000000039 0.000000314 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.013318347 RMS 0.003188094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008702454 RMS 0.001582820 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 5 out of 61 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= -4.09D-08 DEPred=-3.87D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.75D-03 DXMaxT set to 1.54D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00206 0.00489 0.01946 0.03744 0.04469 Eigenvalues --- 0.05142 0.05672 0.05846 0.05885 0.06227 Eigenvalues --- 0.07779 0.11200 0.13969 0.15992 0.16019 Eigenvalues --- 0.16157 0.21664 0.22521 0.25502 0.28567 Eigenvalues --- 0.31558 0.34191 0.34579 0.34649 0.34683 Eigenvalues --- 0.34752 0.37952 0.38046 0.39520 0.52306 Eigenvalues --- 0.99166 1.058431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.18798990D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.17803 -0.17803 0.00000 Iteration 1 RMS(Cart)= 0.00012283 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74811 -0.00000 -0.00000 -0.00001 -0.00002 2.74809 R2 2.85678 0.00000 0.00000 0.00001 0.00001 2.85679 R3 2.06109 0.00000 -0.00000 0.00000 0.00000 2.06109 R4 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R5 2.54033 0.00002 0.00003 0.00001 0.00004 2.54037 R6 2.27836 -0.00001 -0.00001 -0.00000 -0.00001 2.27835 R7 2.73917 0.00000 -0.00001 0.00001 0.00000 2.73917 R8 2.06407 -0.00000 -0.00000 -0.00000 -0.00000 2.06407 R9 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 R10 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R11 2.26479 -0.00000 0.00000 -0.00000 -0.00000 2.26479 R12 2.01022 0.00000 -0.00000 0.00000 0.00000 2.01022 A1 1.87647 0.00000 -0.00000 0.00000 0.00000 1.87647 A2 1.89910 0.00000 0.00001 0.00001 0.00002 1.89912 A3 1.88383 -0.00000 -0.00001 0.00000 -0.00000 1.88383 A4 1.95613 -0.00000 -0.00000 -0.00001 -0.00001 1.95612 A5 1.95865 0.00000 -0.00001 0.00000 -0.00001 1.95865 A6 1.88764 -0.00000 0.00002 -0.00002 0.00000 1.88764 A7 2.02379 -0.00000 -0.00000 -0.00001 -0.00001 2.02378 A8 2.18276 0.00005 -0.00001 0.00002 0.00001 2.18277 A9 1.94265 -0.00008 -0.00002 0.00001 -0.00001 1.94264 A10 2.15566 0.00026 0.00003 -0.00003 -0.00000 2.15565 A11 1.91086 0.00000 0.00000 0.00000 0.00001 1.91086 A12 1.93923 0.00000 0.00000 0.00001 0.00001 1.93924 A13 1.93640 -0.00000 -0.00001 -0.00000 -0.00001 1.93639 A14 1.89221 -0.00000 0.00000 -0.00001 -0.00000 1.89221 A15 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A16 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A17 3.18612 -0.00000 -0.00000 -0.00000 -0.00001 3.18611 A18 3.14203 0.00000 -0.00001 0.00001 0.00001 3.14204 A19 3.10763 -0.00000 -0.00002 -0.00003 -0.00004 3.10759 A20 3.14546 0.00000 0.00000 0.00001 0.00002 3.14548 D1 3.03126 0.00000 0.00026 -0.00003 0.00023 3.03149 D2 -1.12973 0.00000 0.00026 -0.00003 0.00023 -1.12950 D3 0.91480 0.00000 0.00028 -0.00004 0.00024 0.91504 D4 -3.13724 -0.00000 -0.00004 -0.00007 -0.00011 -3.13735 D5 -1.04769 -0.00000 -0.00004 -0.00007 -0.00011 -1.04780 D6 1.06117 -0.00000 -0.00004 -0.00007 -0.00011 1.06106 D7 1.05976 -0.00000 -0.00005 -0.00008 -0.00013 1.05963 D8 -3.13387 -0.00000 -0.00005 -0.00008 -0.00013 -3.13400 D9 -1.02500 -0.00000 -0.00005 -0.00008 -0.00013 -1.02513 D10 -1.06835 -0.00000 -0.00006 -0.00006 -0.00012 -1.06847 D11 1.02120 0.00000 -0.00006 -0.00006 -0.00012 1.02108 D12 3.13006 -0.00000 -0.00006 -0.00006 -0.00012 3.12995 D13 0.41888 -0.00870 -0.00000 0.00000 0.00000 0.41888 D14 -2.79076 -0.00483 0.00002 -0.00006 -0.00003 -2.79079 D15 3.06555 0.00431 0.00002 -0.00005 -0.00004 3.06551 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-5.936488D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4542 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5117 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3443 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2057 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4495 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1985 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5138 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.8107 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.9356 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.0781 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.2225 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1538 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9548 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0628 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 111.3059 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.51 -DE/DX = 0.0003 ! ! A11 A(1,5,6) 109.484 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.1098 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.9474 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4159 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.2768 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5258 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.5513 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.0251 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.0543 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2219 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 173.6787 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -64.729 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 52.4144 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.7508 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.0283 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.8008 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.72 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.5576 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.7284 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.2122 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.5103 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.3395 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 23.9999 -DE/DX = -0.0087 ! ! D14 D(1,2,3,11) -159.8986 -DE/DX = -0.0048 ! ! D15 D(2,3,4,11) 175.6431 -DE/DX = 0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02672935 RMS(Int)= 0.00912669 Iteration 2 RMS(Cart)= 0.00048102 RMS(Int)= 0.00912074 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00912074 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00912074 Iteration 1 RMS(Cart)= 0.00951545 RMS(Int)= 0.00324810 Iteration 2 RMS(Cart)= 0.00338894 RMS(Int)= 0.00360076 Iteration 3 RMS(Cart)= 0.00120610 RMS(Int)= 0.00387220 Iteration 4 RMS(Cart)= 0.00042913 RMS(Int)= 0.00398293 Iteration 5 RMS(Cart)= 0.00015267 RMS(Int)= 0.00402392 Iteration 6 RMS(Cart)= 0.00005432 RMS(Int)= 0.00403869 Iteration 7 RMS(Cart)= 0.00001932 RMS(Int)= 0.00404397 Iteration 8 RMS(Cart)= 0.00000687 RMS(Int)= 0.00404586 Iteration 9 RMS(Cart)= 0.00000245 RMS(Int)= 0.00404653 Iteration 10 RMS(Cart)= 0.00000087 RMS(Int)= 0.00404676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003352 -0.033184 0.006492 2 8 0 0.035535 0.297773 1.422240 3 6 0 1.233782 0.196080 2.023090 4 8 0 2.296733 0.366869 1.480132 5 6 0 -1.442693 -0.008568 -0.433666 6 1 0 -1.504637 -0.257892 -1.495318 7 1 0 -2.036198 -0.733369 0.125853 8 1 0 -1.877811 0.981641 -0.288696 9 1 0 0.610021 0.691500 -0.538010 10 1 0 0.456264 -1.018335 -0.118792 11 6 0 1.093600 0.003340 3.452886 12 6 0 1.038293 -0.168132 4.637755 13 1 0 0.988743 -0.317724 5.689794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454273 0.000000 3 C 2.373433 1.344306 0.000000 4 O 2.755223 2.262994 1.205751 0.000000 5 C 1.511751 2.392360 3.638825 4.217449 0.000000 6 H 2.140083 3.345600 4.481542 4.867653 1.092293 7 H 2.159692 2.652536 3.893090 4.671069 1.091167 8 H 2.157725 2.656288 3.955182 4.575315 1.091264 9 H 1.090731 2.080296 2.682117 2.650147 2.171316 10 H 1.091489 2.069766 2.582052 2.804046 2.173664 11 C 3.614915 2.308618 1.449523 2.339111 4.640928 12 C 4.747411 3.400313 2.647138 3.440999 5.648014 13 H 5.775108 4.415819 3.710628 4.461026 6.595773 6 7 8 9 10 6 H 0.000000 7 H 1.771110 0.000000 8 H 1.769644 1.771495 0.000000 9 H 2.507899 3.077894 2.517070 0.000000 10 H 2.513609 2.520600 3.078421 1.767179 0.000000 11 C 5.594980 4.626827 4.877068 4.078562 3.769205 12 C 6.639965 5.489011 5.839140 5.264117 4.866861 13 H 7.605679 6.346689 6.756316 6.320403 5.874867 11 12 13 11 C 0.000000 12 C 1.198489 0.000000 13 H 2.262263 1.063776 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1475487 1.5019939 1.2354373 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.1527294109 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.32D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007394 0.039666 -0.003163 Rot= 0.999932 -0.005260 0.000333 -0.010402 Ang= -1.34 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) = -344.631147944 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0039 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 6 0.001140225 0.006328095 -0.001758995 2 8 -0.002313232 -0.014577196 0.000720050 3 6 0.001107873 0.020053666 0.003516478 4 8 0.000318334 -0.009976368 -0.002239943 5 6 0.000055476 -0.000171522 -0.000126632 6 1 -0.000025965 0.000019450 -0.000000068 7 1 0.000029969 0.000028874 0.000000819 8 1 0.000083483 -0.000016527 0.000014614 9 1 -0.000140474 0.000004221 -0.000088767 10 1 -0.000186791 -0.000173300 0.000053432 11 6 -0.000022940 -0.001513264 -0.000274737 12 6 -0.000042690 -0.000083984 0.000181941 13 1 -0.000003269 0.000077854 0.000001807 ------------------------------------------------------------------- Cartesian Forces: Max 0.020053666 RMS 0.004488619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010986943 RMS 0.002041079 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.00489 0.01946 0.03744 0.04469 Eigenvalues --- 0.05147 0.05672 0.05846 0.05885 0.06227 Eigenvalues --- 0.07779 0.11199 0.13969 0.15992 0.16019 Eigenvalues --- 0.16157 0.21631 0.22503 0.25498 0.28566 Eigenvalues --- 0.31557 0.34191 0.34579 0.34649 0.34683 Eigenvalues --- 0.34752 0.37951 0.38046 0.39520 0.52297 Eigenvalues --- 0.99165 1.058431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31510123D-04 EMin= 2.06275670D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01997643 RMS(Int)= 0.00015213 Iteration 2 RMS(Cart)= 0.00029005 RMS(Int)= 0.00004207 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004207 Iteration 1 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74818 0.00046 0.00000 0.00073 0.00073 2.74891 R2 2.85679 -0.00011 0.00000 -0.00012 -0.00012 2.85668 R3 2.06118 -0.00003 0.00000 -0.00028 -0.00028 2.06091 R4 2.06262 0.00007 0.00000 0.00049 0.00049 2.06311 R5 2.54037 0.00109 0.00000 0.00362 0.00362 2.54399 R6 2.27854 -0.00012 0.00000 -0.00098 -0.00098 2.27756 R7 2.73920 0.00012 0.00000 0.00014 0.00014 2.73934 R8 2.06414 -0.00000 0.00000 -0.00006 -0.00006 2.06407 R9 2.06201 -0.00004 0.00000 -0.00009 -0.00009 2.06192 R10 2.06219 -0.00005 0.00000 -0.00010 -0.00010 2.06209 R11 2.26482 0.00018 0.00000 0.00019 0.00019 2.26501 R12 2.01024 -0.00001 0.00000 0.00000 0.00000 2.01025 A1 1.87644 0.00015 0.00000 0.00032 0.00032 1.87676 A2 1.89914 0.00008 0.00000 0.00259 0.00259 1.90173 A3 1.88385 -0.00005 0.00000 -0.00171 -0.00171 1.88214 A4 1.95612 -0.00015 0.00000 -0.00094 -0.00094 1.95518 A5 1.95864 -0.00020 0.00000 -0.00211 -0.00211 1.95652 A6 1.88765 0.00017 0.00000 0.00193 0.00193 1.88958 A7 2.02376 0.00066 0.00000 0.00162 0.00162 2.02538 A8 2.18194 0.00041 0.00000 0.00120 0.00103 2.18297 A9 1.94414 -0.00044 0.00000 -0.00013 -0.00030 1.94384 A10 2.15109 0.00072 0.00000 0.00239 0.00223 2.15331 A11 1.91083 0.00007 0.00000 0.00042 0.00042 1.91125 A12 1.93924 -0.00001 0.00000 0.00026 0.00026 1.93950 A13 1.93638 -0.00012 0.00000 -0.00105 -0.00105 1.93533 A14 1.89223 0.00000 0.00000 0.00027 0.00027 1.89249 A15 1.88981 0.00002 0.00000 0.00004 0.00004 1.88985 A16 1.89414 0.00005 0.00000 0.00009 0.00009 1.89423 A17 3.18611 -0.00002 0.00000 -0.00284 -0.00284 3.18328 A18 3.14204 0.00005 0.00000 0.00100 0.00100 3.14304 A19 3.10759 0.00017 0.00000 -0.00006 -0.00006 3.10753 A20 3.14548 0.00009 0.00000 0.00058 0.00058 3.14606 D1 3.03149 -0.00001 0.00000 0.01280 0.01280 3.04428 D2 -1.12952 -0.00005 0.00000 0.01335 0.01335 -1.11617 D3 0.91505 0.00016 0.00000 0.01610 0.01610 0.93115 D4 -3.13735 0.00005 0.00000 -0.00078 -0.00078 -3.13814 D5 -1.04780 0.00008 0.00000 -0.00002 -0.00002 -1.04782 D6 1.06106 0.00006 0.00000 -0.00045 -0.00045 1.06062 D7 1.05964 -0.00006 0.00000 -0.00362 -0.00362 1.05602 D8 -3.13400 -0.00003 0.00000 -0.00285 -0.00285 -3.13685 D9 -1.02513 -0.00005 0.00000 -0.00328 -0.00328 -1.02841 D10 -1.06847 -0.00003 0.00000 -0.00390 -0.00390 -1.07238 D11 1.02108 0.00001 0.00000 -0.00314 -0.00314 1.01794 D12 3.12995 -0.00002 0.00000 -0.00356 -0.00356 3.12638 D13 0.52360 -0.01099 0.00000 0.00000 0.00000 0.52360 D14 -2.73284 -0.00441 0.00000 0.03296 0.03295 -2.69989 D15 3.01366 0.00725 0.00000 0.03655 0.03658 3.05024 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.056762 0.001800 NO RMS Displacement 0.020011 0.001200 NO Predicted change in Energy=-6.613149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002765 -0.038775 0.009910 2 8 0 0.035573 0.313356 1.420923 3 6 0 1.235903 0.226117 2.024175 4 8 0 2.298260 0.393237 1.480068 5 6 0 -1.442173 -0.009034 -0.433337 6 1 0 -1.504615 -0.273055 -1.491367 7 1 0 -2.042795 -0.720321 0.135753 8 1 0 -1.868544 0.986990 -0.303374 9 1 0 0.615975 0.670793 -0.546743 10 1 0 0.445019 -1.031142 -0.097505 11 6 0 1.095785 0.010330 3.450756 12 6 0 1.037571 -0.181013 4.632542 13 1 0 0.986261 -0.347484 5.681959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454658 0.000000 3 C 2.376564 1.346223 0.000000 4 O 2.759945 2.264869 1.205232 0.000000 5 C 1.511688 2.392896 3.642355 4.220638 0.000000 6 H 2.140308 3.346266 4.485382 4.871882 1.092261 7 H 2.159782 2.653255 3.900223 4.678884 1.091119 8 H 2.156882 2.655682 3.953986 4.571156 1.091213 9 H 1.090586 2.082388 2.681728 2.648600 2.170484 10 H 1.091750 2.069044 2.589927 2.819946 2.172322 11 C 3.610613 2.309999 1.449597 2.340123 4.639805 12 C 4.739174 3.400425 2.647389 3.443427 5.642857 13 H 5.764954 4.415534 3.710893 4.463843 6.588527 6 7 8 9 10 6 H 0.000000 7 H 1.771216 0.000000 8 H 1.769600 1.771470 0.000000 9 H 2.506007 3.077346 2.516355 0.000000 10 H 2.513687 2.517983 3.076981 1.768509 0.000000 11 C 5.591688 4.623179 4.882070 4.080004 3.754773 12 C 6.631247 5.477282 5.845768 5.265768 4.842229 13 H 7.593853 6.330449 6.764240 6.322241 5.844873 11 12 13 11 C 0.000000 12 C 1.198590 0.000000 13 H 2.262364 1.063777 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1103419 1.5034466 1.2362888 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.0731207763 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.38D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001968 0.016860 -0.001259 Rot= 0.999992 -0.001629 -0.000045 -0.003654 Ang= -0.46 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) = -344.631215174 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0039 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 6 0.001200109 0.005950231 -0.001636233 2 8 -0.001398818 -0.013193237 0.001394667 3 6 -0.000009835 0.015443173 0.002269494 4 8 0.000304366 -0.008240312 -0.001984625 5 6 -0.000000799 0.000008320 0.000039389 6 1 0.000015680 -0.000010658 -0.000005291 7 1 0.000015844 0.000016873 0.000011440 8 1 -0.000011086 0.000007473 -0.000018034 9 1 0.000004977 0.000040463 0.000066008 10 1 -0.000029571 0.000012349 0.000000060 11 6 -0.000107732 -0.000049218 -0.000134983 12 6 0.000020048 0.000019069 0.000004543 13 1 -0.000003183 -0.000004528 -0.000006436 ------------------------------------------------------------------- Cartesian Forces: Max 0.015443173 RMS 0.003697212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010131958 RMS 0.001842846 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 6 out of 61 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= -6.72D-05 DEPred=-6.61D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 2.5817D-01 1.6834D-01 Trust test= 1.02D+00 RLast= 5.61D-02 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00490 0.01945 0.03754 0.04446 Eigenvalues --- 0.05055 0.05674 0.05841 0.05888 0.06225 Eigenvalues --- 0.07770 0.11200 0.13964 0.15998 0.16018 Eigenvalues --- 0.16158 0.21668 0.22539 0.25475 0.28571 Eigenvalues --- 0.31556 0.34193 0.34579 0.34649 0.34682 Eigenvalues --- 0.34752 0.37961 0.38047 0.39478 0.52798 Eigenvalues --- 0.99167 1.058451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.66174380D-07 EMin= 2.04783269D-03 Quartic linear search produced a step of 0.02425. Iteration 1 RMS(Cart)= 0.00345828 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74891 0.00001 0.00002 0.00003 0.00005 2.74896 R2 2.85668 -0.00003 -0.00000 -0.00005 -0.00005 2.85662 R3 2.06091 -0.00000 -0.00001 -0.00009 -0.00009 2.06082 R4 2.06311 -0.00002 0.00001 0.00000 0.00002 2.06313 R5 2.54399 -0.00022 0.00009 -0.00026 -0.00017 2.54382 R6 2.27756 0.00002 -0.00002 0.00001 -0.00001 2.27754 R7 2.73934 -0.00012 0.00000 -0.00026 -0.00026 2.73908 R8 2.06407 0.00001 -0.00000 0.00003 0.00003 2.06410 R9 2.06192 -0.00001 -0.00000 -0.00004 -0.00004 2.06187 R10 2.06209 0.00001 -0.00000 0.00003 0.00002 2.06212 R11 2.26501 -0.00000 0.00000 -0.00000 0.00000 2.26501 R12 2.01025 -0.00001 0.00000 -0.00000 -0.00000 2.01024 A1 1.87676 -0.00000 0.00001 -0.00000 0.00001 1.87677 A2 1.90173 -0.00005 0.00006 -0.00031 -0.00025 1.90148 A3 1.88214 0.00001 -0.00004 -0.00011 -0.00015 1.88199 A4 1.95518 0.00003 -0.00002 0.00022 0.00019 1.95537 A5 1.95652 -0.00001 -0.00005 -0.00013 -0.00018 1.95635 A6 1.88958 0.00002 0.00005 0.00031 0.00035 1.88993 A7 2.02538 0.00003 0.00004 0.00016 0.00020 2.02557 A8 2.18297 -0.00002 0.00002 -0.00031 -0.00029 2.18268 A9 1.94384 -0.00019 -0.00001 -0.00029 -0.00031 1.94354 A10 2.15331 0.00055 0.00005 0.00060 0.00065 2.15397 A11 1.91125 -0.00002 0.00001 -0.00010 -0.00009 1.91116 A12 1.93950 -0.00002 0.00001 -0.00010 -0.00010 1.93940 A13 1.93533 0.00003 -0.00003 0.00012 0.00010 1.93543 A14 1.89249 0.00002 0.00001 0.00007 0.00008 1.89257 A15 1.88985 -0.00000 0.00000 -0.00001 -0.00001 1.88984 A16 1.89423 -0.00000 0.00000 0.00002 0.00002 1.89425 A17 3.18328 0.00004 -0.00007 0.00040 0.00033 3.18361 A18 3.14304 -0.00001 0.00002 -0.00035 -0.00033 3.14271 A19 3.10753 0.00001 -0.00000 0.00042 0.00042 3.10795 A20 3.14606 -0.00001 0.00001 -0.00031 -0.00030 3.14576 D1 3.04428 0.00001 0.00031 0.00622 0.00653 3.05082 D2 -1.11617 0.00002 0.00032 0.00630 0.00663 -1.10954 D3 0.93115 0.00002 0.00039 0.00644 0.00683 0.93798 D4 -3.13814 -0.00001 -0.00002 0.00143 0.00142 -3.13672 D5 -1.04782 -0.00001 -0.00000 0.00139 0.00139 -1.04643 D6 1.06062 -0.00001 -0.00001 0.00143 0.00142 1.06204 D7 1.05602 0.00003 -0.00009 0.00169 0.00160 1.05762 D8 -3.13685 0.00003 -0.00007 0.00165 0.00158 -3.13527 D9 -1.02841 0.00003 -0.00008 0.00168 0.00161 -1.02680 D10 -1.07238 0.00000 -0.00009 0.00123 0.00113 -1.07124 D11 1.01794 -0.00000 -0.00008 0.00118 0.00111 1.01905 D12 3.12638 0.00000 -0.00009 0.00122 0.00113 3.12752 D13 0.52360 -0.01013 0.00000 0.00000 -0.00000 0.52360 D14 -2.69989 -0.00555 0.00080 0.00007 0.00087 -2.69902 D15 3.05024 0.00507 0.00089 0.00003 0.00092 3.05116 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.014100 0.001800 NO RMS Displacement 0.003459 0.001200 NO Predicted change in Energy=-4.550216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002390 -0.041077 0.010643 2 8 0 0.034362 0.310738 1.421782 3 6 0 1.235173 0.228652 2.024593 4 8 0 2.296440 0.400699 1.479911 5 6 0 -1.441979 -0.008436 -0.434161 6 1 0 -1.503834 -0.273562 -1.491963 7 1 0 -2.044779 -0.717664 0.135151 8 1 0 -1.866224 0.988723 -0.305852 9 1 0 0.617692 0.667436 -0.544950 10 1 0 0.442576 -1.034426 -0.096278 11 6 0 1.096041 0.010693 3.450802 12 6 0 1.038879 -0.181930 4.632432 13 1 0 0.988248 -0.349847 5.681650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454686 0.000000 3 C 2.376658 1.346131 0.000000 4 O 2.759815 2.264612 1.205225 0.000000 5 C 1.511660 2.392901 3.642640 4.219815 0.000000 6 H 2.140230 3.346246 4.485593 4.871216 1.092275 7 H 2.159670 2.652519 3.901742 4.680309 1.091095 8 H 2.156937 2.656429 3.953145 4.567548 1.091226 9 H 1.090537 2.082197 2.678874 2.643748 2.170558 10 H 1.091759 2.068964 2.592619 2.825025 2.172180 11 C 3.610187 2.309570 1.449461 2.340401 4.640565 12 C 4.738680 3.400007 2.647250 3.443734 5.644034 13 H 5.764337 4.415059 3.710754 4.464224 6.589818 6 7 8 9 10 6 H 0.000000 7 H 1.771257 0.000000 8 H 1.769618 1.771475 0.000000 9 H 2.506628 3.077303 2.515996 0.000000 10 H 2.513038 2.518101 3.076948 1.768702 0.000000 11 C 5.592055 4.624802 4.883033 4.077520 3.755139 12 C 6.631893 5.479187 5.847795 5.263469 4.841800 13 H 7.594539 6.332313 6.766829 6.320026 5.843874 11 12 13 11 C 0.000000 12 C 1.198591 0.000000 13 H 2.262364 1.063775 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1141040 1.5031874 1.2363011 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.0802643955 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.39D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000518 0.001669 0.000161 Rot= 0.999999 -0.000389 -0.000039 -0.001029 Ang= -0.13 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) = -344.631215773 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0039 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 6 0.001176479 0.006000288 -0.001586205 2 8 -0.001484277 -0.013163530 0.001349695 3 6 -0.000083063 0.015314814 0.002119420 4 8 0.000404942 -0.008200222 -0.001890786 5 6 0.000004144 0.000020434 0.000016462 6 1 0.000006150 -0.000010410 0.000004280 7 1 0.000001990 0.000002695 0.000008213 8 1 -0.000004050 -0.000000890 -0.000012688 9 1 0.000006850 0.000025715 0.000025460 10 1 -0.000012596 0.000012343 0.000004625 11 6 -0.000023317 -0.000004090 -0.000034136 12 6 0.000008631 0.000002846 -0.000000464 13 1 -0.000001883 0.000000009 -0.000003877 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314814 RMS 0.003676804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010102810 RMS 0.001837052 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 6 out of 61 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= -5.99D-07 DEPred=-4.55D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.24D-02 DXMaxT set to 1.68D-01 ITU= 0 1 0 Eigenvalues --- 0.00169 0.00402 0.01948 0.03741 0.04488 Eigenvalues --- 0.05204 0.05652 0.05727 0.05875 0.06242 Eigenvalues --- 0.07762 0.11197 0.13912 0.15861 0.16022 Eigenvalues --- 0.16157 0.22004 0.22682 0.25976 0.28724 Eigenvalues --- 0.31546 0.34153 0.34582 0.34660 0.34686 Eigenvalues --- 0.34751 0.37963 0.38050 0.39259 0.50109 Eigenvalues --- 0.99422 1.058411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.33178145D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80190 -0.80190 Iteration 1 RMS(Cart)= 0.00258197 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74896 0.00000 0.00004 0.00001 0.00006 2.74901 R2 2.85662 -0.00001 -0.00004 -0.00001 -0.00005 2.85657 R3 2.06082 0.00001 -0.00007 0.00003 -0.00004 2.06078 R4 2.06313 -0.00002 0.00001 -0.00003 -0.00001 2.06311 R5 2.54382 -0.00008 -0.00014 -0.00003 -0.00017 2.54364 R6 2.27754 0.00004 -0.00001 0.00007 0.00006 2.27760 R7 2.73908 -0.00004 -0.00021 0.00007 -0.00013 2.73895 R8 2.06410 -0.00000 0.00002 -0.00002 -0.00000 2.06410 R9 2.06187 0.00000 -0.00004 0.00003 -0.00001 2.06187 R10 2.06212 -0.00000 0.00002 -0.00002 0.00000 2.06212 R11 2.26501 -0.00001 0.00000 -0.00001 -0.00000 2.26500 R12 2.01024 -0.00000 -0.00000 -0.00000 -0.00001 2.01024 A1 1.87677 -0.00000 0.00001 -0.00005 -0.00004 1.87672 A2 1.90148 -0.00002 -0.00020 0.00001 -0.00019 1.90129 A3 1.88199 -0.00000 -0.00012 -0.00009 -0.00021 1.88177 A4 1.95537 0.00001 0.00015 0.00006 0.00021 1.95558 A5 1.95635 0.00000 -0.00014 0.00006 -0.00008 1.95627 A6 1.88993 0.00001 0.00028 0.00001 0.00029 1.89022 A7 2.02557 0.00001 0.00016 -0.00001 0.00015 2.02573 A8 2.18268 0.00007 -0.00023 0.00024 0.00001 2.18269 A9 1.94354 -0.00013 -0.00024 0.00009 -0.00016 1.94338 A10 2.15397 0.00039 0.00052 -0.00035 0.00017 2.15414 A11 1.91116 -0.00001 -0.00007 -0.00004 -0.00011 1.91105 A12 1.93940 -0.00001 -0.00008 -0.00000 -0.00008 1.93932 A13 1.93543 0.00002 0.00008 0.00008 0.00015 1.93558 A14 1.89257 0.00001 0.00006 -0.00005 0.00001 1.89258 A15 1.88984 -0.00000 -0.00000 0.00000 -0.00000 1.88984 A16 1.89425 -0.00000 0.00002 0.00001 0.00003 1.89427 A17 3.18361 0.00001 0.00027 -0.00007 0.00020 3.18381 A18 3.14271 -0.00000 -0.00026 0.00008 -0.00018 3.14253 A19 3.10795 -0.00000 0.00034 -0.00009 0.00025 3.10820 A20 3.14576 -0.00000 -0.00024 0.00022 -0.00002 3.14574 D1 3.05082 0.00001 0.00524 -0.00045 0.00480 3.05561 D2 -1.10954 0.00001 0.00531 -0.00040 0.00491 -1.10463 D3 0.93798 0.00001 0.00547 -0.00044 0.00504 0.94302 D4 -3.13672 0.00000 0.00114 0.00087 0.00201 -3.13472 D5 -1.04643 -0.00000 0.00112 0.00078 0.00190 -1.04453 D6 1.06204 0.00000 0.00114 0.00085 0.00198 1.06402 D7 1.05762 0.00002 0.00129 0.00086 0.00214 1.05977 D8 -3.13527 0.00001 0.00127 0.00077 0.00204 -3.13323 D9 -1.02680 0.00002 0.00129 0.00084 0.00212 -1.02468 D10 -1.07124 0.00000 0.00091 0.00076 0.00167 -1.06957 D11 1.01905 -0.00000 0.00089 0.00068 0.00156 1.02061 D12 3.12752 0.00000 0.00091 0.00074 0.00165 3.12917 D13 0.52360 -0.01010 -0.00000 0.00000 -0.00000 0.52360 D14 -2.69902 -0.00559 0.00070 -0.00048 0.00023 -2.69880 D15 3.05116 0.00501 0.00074 -0.00050 0.00024 3.05140 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.010424 0.001800 NO RMS Displacement 0.002583 0.001200 NO Predicted change in Energy=-1.666918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002109 -0.042645 0.011075 2 8 0 0.033401 0.308542 1.422416 3 6 0 1.234535 0.230269 2.024886 4 8 0 2.295121 0.406215 1.480053 5 6 0 -1.441855 -0.007967 -0.434799 6 1 0 -1.503335 -0.274567 -1.492252 7 1 0 -2.046293 -0.715317 0.135108 8 1 0 -1.864480 0.990115 -0.308319 9 1 0 0.618882 0.665335 -0.543524 10 1 0 0.440923 -1.036612 -0.095655 11 6 0 1.096238 0.010837 3.450878 12 6 0 1.039905 -0.182699 4.632396 13 1 0 0.989835 -0.351506 5.681495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454715 0.000000 3 C 2.376719 1.346038 0.000000 4 O 2.759942 2.264561 1.205256 0.000000 5 C 1.511634 2.392866 3.642783 4.219383 0.000000 6 H 2.140126 3.346172 4.485650 4.870968 1.092274 7 H 2.159589 2.651524 3.902465 4.681302 1.091092 8 H 2.157026 2.657431 3.952861 4.565249 1.091227 9 H 1.090516 2.082068 2.676759 2.640413 2.170667 10 H 1.091751 2.068829 2.594514 2.828896 2.172092 11 C 3.610018 2.309310 1.449389 2.340469 4.641202 12 C 4.738486 3.399756 2.647174 3.443785 5.645009 13 H 5.764084 4.414768 3.710677 4.464306 6.590917 6 7 8 9 10 6 H 0.000000 7 H 1.771261 0.000000 8 H 1.769617 1.771491 0.000000 9 H 2.507450 3.077320 2.515531 0.000000 10 H 2.512237 2.518478 3.076969 1.768864 0.000000 11 C 5.592296 4.625704 4.884302 4.075719 3.755594 12 C 6.632332 5.480320 5.849924 5.261803 4.841737 13 H 7.595028 6.333470 6.769411 6.318419 5.843469 11 12 13 11 C 0.000000 12 C 1.198589 0.000000 13 H 2.262358 1.063772 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1173527 1.5029183 1.2362630 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.0830337867 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.39D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000363 0.001201 0.000154 Rot= 1.000000 -0.000304 -0.000023 -0.000767 Ang= -0.09 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) = -344.631215957 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0039 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 6 0.001158713 0.006041261 -0.001531945 2 8 -0.001517121 -0.013141555 0.001305330 3 6 -0.000070346 0.015271893 0.002073538 4 8 0.000412401 -0.008189871 -0.001852955 5 6 0.000006135 0.000015587 -0.000007262 6 1 -0.000003923 -0.000006928 0.000001707 7 1 0.000000281 -0.000003464 0.000002456 8 1 0.000001702 -0.000003636 -0.000003028 9 1 0.000000723 0.000006741 -0.000003138 10 1 -0.000001702 0.000004404 -0.000002944 11 6 0.000012347 0.000007600 0.000017289 12 6 0.000000626 -0.000002241 0.000001663 13 1 0.000000164 0.000000208 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.015271893 RMS 0.003669368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010091680 RMS 0.001835019 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 6 out of 61 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= -1.84D-07 DEPred=-1.67D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.03D-02 DXMaxT set to 1.68D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00153 0.00355 0.01948 0.03736 0.04437 Eigenvalues --- 0.05098 0.05670 0.05715 0.05888 0.06240 Eigenvalues --- 0.07752 0.11195 0.13940 0.15859 0.16022 Eigenvalues --- 0.16188 0.22034 0.23060 0.26340 0.28781 Eigenvalues --- 0.31577 0.34074 0.34582 0.34664 0.34685 Eigenvalues --- 0.34753 0.38027 0.38065 0.39375 0.53959 Eigenvalues --- 0.99404 1.058451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.78449412D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62687 -0.94589 0.31902 Iteration 1 RMS(Cart)= 0.00062117 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74901 0.00001 0.00002 0.00004 0.00006 2.74907 R2 2.85657 -0.00000 -0.00001 0.00000 -0.00001 2.85656 R3 2.06078 0.00001 0.00000 0.00000 0.00001 2.06078 R4 2.06311 -0.00000 -0.00001 0.00000 -0.00001 2.06310 R5 2.54364 0.00001 -0.00005 0.00004 -0.00002 2.54363 R6 2.27760 0.00000 0.00004 -0.00003 0.00002 2.27762 R7 2.73895 0.00002 -0.00000 0.00005 0.00005 2.73899 R8 2.06410 0.00000 -0.00001 0.00001 0.00000 2.06410 R9 2.06187 0.00000 0.00001 -0.00000 0.00001 2.06187 R10 2.06212 -0.00000 -0.00001 -0.00001 -0.00001 2.06211 R11 2.26500 0.00000 -0.00000 0.00000 0.00000 2.26501 R12 2.01024 -0.00000 -0.00000 0.00000 -0.00000 2.01023 A1 1.87672 0.00000 -0.00003 0.00006 0.00003 1.87675 A2 1.90129 0.00000 -0.00004 0.00003 -0.00001 1.90128 A3 1.88177 -0.00000 -0.00008 0.00007 -0.00002 1.88176 A4 1.95558 -0.00000 0.00007 -0.00008 -0.00001 1.95557 A5 1.95627 -0.00000 0.00000 -0.00004 -0.00003 1.95623 A6 1.89022 0.00000 0.00007 -0.00003 0.00004 1.89026 A7 2.02573 -0.00000 0.00003 -0.00002 0.00001 2.02574 A8 2.18269 0.00008 0.00010 -0.00007 0.00002 2.18271 A9 1.94338 -0.00009 -0.00000 0.00008 0.00008 1.94346 A10 2.15414 0.00034 -0.00010 -0.00001 -0.00011 2.15403 A11 1.91105 0.00001 -0.00004 0.00007 0.00003 1.91108 A12 1.93932 -0.00000 -0.00002 -0.00005 -0.00007 1.93925 A13 1.93558 0.00000 0.00007 -0.00002 0.00005 1.93563 A14 1.89258 -0.00000 -0.00002 -0.00003 -0.00005 1.89253 A15 1.88984 -0.00000 0.00000 0.00002 0.00002 1.88986 A16 1.89427 0.00000 0.00001 0.00001 0.00002 1.89429 A17 3.18381 0.00000 0.00002 0.00004 0.00005 3.18386 A18 3.14253 0.00000 -0.00001 0.00001 0.00001 3.14253 A19 3.10820 -0.00000 0.00002 -0.00008 -0.00006 3.10815 A20 3.14574 -0.00000 0.00008 -0.00009 -0.00001 3.14573 D1 3.05561 0.00000 0.00092 0.00001 0.00093 3.05654 D2 -1.10463 -0.00000 0.00097 -0.00004 0.00093 -1.10370 D3 0.94302 0.00000 0.00098 -0.00002 0.00096 0.94397 D4 -3.13472 0.00000 0.00081 0.00003 0.00084 -3.13388 D5 -1.04453 0.00000 0.00075 0.00001 0.00075 -1.04378 D6 1.06402 0.00000 0.00079 -0.00003 0.00076 1.06478 D7 1.05977 0.00000 0.00083 -0.00000 0.00083 1.06060 D8 -3.13323 0.00000 0.00077 -0.00002 0.00075 -3.13248 D9 -1.02468 0.00000 0.00082 -0.00006 0.00076 -1.02392 D10 -1.06957 0.00001 0.00069 0.00013 0.00082 -1.06876 D11 1.02061 0.00000 0.00063 0.00011 0.00073 1.02135 D12 3.12917 0.00000 0.00067 0.00007 0.00074 3.12991 D13 0.52360 -0.01009 -0.00000 0.00000 0.00000 0.52360 D14 -2.69880 -0.00560 -0.00014 0.00003 -0.00010 -2.69890 D15 3.05140 0.00500 -0.00014 0.00005 -0.00010 3.05130 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002013 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-1.893756D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002014 -0.042898 0.011142 2 8 0 0.033097 0.308059 1.422578 3 6 0 1.234284 0.230506 2.025017 4 8 0 2.294762 0.407280 1.480224 5 6 0 -1.441832 -0.007852 -0.435059 6 1 0 -1.503239 -0.275095 -1.492355 7 1 0 -2.046637 -0.714647 0.135155 8 1 0 -1.864097 0.990460 -0.309255 9 1 0 0.619054 0.665049 -0.543211 10 1 0 0.440611 -1.036949 -0.095638 11 6 0 1.096267 0.010852 3.451027 12 6 0 1.040244 -0.182887 4.632527 13 1 0 0.990457 -0.351878 5.681608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454747 0.000000 3 C 2.376748 1.346030 0.000000 4 O 2.759991 2.264574 1.205265 0.000000 5 C 1.511626 2.392912 3.642853 4.219333 0.000000 6 H 2.140143 3.346227 4.485708 4.871004 1.092276 7 H 2.159536 2.651166 3.902478 4.681418 1.091097 8 H 2.157048 2.657868 3.953014 4.564914 1.091220 9 H 1.090520 2.082094 2.676403 2.639835 2.170655 10 H 1.091745 2.068840 2.594906 2.829667 2.172059 11 C 3.610136 2.309387 1.449414 2.340429 4.641547 12 C 4.738641 3.399874 2.647197 3.443709 5.645508 13 H 5.764258 4.414905 3.710698 4.464209 6.591509 6 7 8 9 10 6 H 0.000000 7 H 1.771236 0.000000 8 H 1.769625 1.771500 0.000000 9 H 2.507763 3.077279 2.515287 0.000000 10 H 2.511931 2.518640 3.076963 1.768887 0.000000 11 C 5.592515 4.625927 4.884988 4.075493 3.755876 12 C 6.632646 5.480690 5.850910 5.261622 4.841955 13 H 7.595404 6.333931 6.770583 6.318263 5.843648 11 12 13 11 C 0.000000 12 C 1.198590 0.000000 13 H 2.262358 1.063770 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1188689 1.5027172 1.2361881 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.0800809070 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.39D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000109 0.000241 0.000102 Rot= 1.000000 -0.000066 -0.000001 -0.000155 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) = -344.631215964 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0039 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 6 0.001161314 0.006055150 -0.001528061 2 8 -0.001512627 -0.013145395 0.001292958 3 6 -0.000059852 0.015281295 0.002089126 4 8 0.000408191 -0.008193274 -0.001858356 5 6 0.000000035 0.000003571 0.000000865 6 1 0.000000629 -0.000001740 0.000001638 7 1 -0.000001760 -0.000001776 0.000000006 8 1 -0.000000393 -0.000001044 -0.000000059 9 1 0.000000910 0.000000574 0.000000186 10 1 0.000001284 0.000000523 0.000001028 11 6 0.000001929 0.000002900 0.000001566 12 6 0.000000484 -0.000001598 -0.000001186 13 1 -0.000000146 0.000000814 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.015281295 RMS 0.003671601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010093079 RMS 0.001835233 Search for a local minimum. Step number 5 out of a maximum of 57 on scan point 6 out of 61 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= -6.85D-09 DEPred=-1.89D-09 R= 3.62D+00 Trust test= 3.62D+00 RLast= 2.85D-03 DXMaxT set to 1.68D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00152 0.00311 0.01951 0.03749 0.04450 Eigenvalues --- 0.05033 0.05667 0.05701 0.05801 0.06255 Eigenvalues --- 0.07740 0.11215 0.13939 0.15908 0.16014 Eigenvalues --- 0.16228 0.21430 0.22454 0.25925 0.28752 Eigenvalues --- 0.31604 0.34016 0.34584 0.34638 0.34690 Eigenvalues --- 0.34751 0.38032 0.38494 0.39629 0.51325 Eigenvalues --- 0.99488 1.058471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.59252800D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.15846 -0.17265 0.01419 0.00000 Iteration 1 RMS(Cart)= 0.00005955 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74907 -0.00001 0.00001 -0.00002 -0.00001 2.74906 R2 2.85656 0.00000 -0.00000 0.00000 0.00000 2.85656 R3 2.06078 0.00000 0.00000 -0.00000 0.00000 2.06079 R4 2.06310 -0.00000 -0.00000 0.00000 -0.00000 2.06310 R5 2.54363 0.00001 -0.00000 0.00002 0.00002 2.54364 R6 2.27762 -0.00000 0.00000 -0.00000 -0.00000 2.27762 R7 2.73899 0.00000 0.00001 -0.00001 0.00000 2.73899 R8 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R9 2.06187 0.00000 0.00000 0.00000 0.00001 2.06188 R10 2.06211 -0.00000 -0.00000 0.00000 -0.00000 2.06210 R11 2.26501 -0.00000 0.00000 -0.00000 -0.00000 2.26501 R12 2.01023 0.00000 -0.00000 0.00000 0.00000 2.01024 A1 1.87675 -0.00000 0.00001 -0.00002 -0.00001 1.87674 A2 1.90128 0.00000 0.00000 -0.00000 -0.00000 1.90128 A3 1.88176 -0.00000 0.00000 -0.00001 -0.00001 1.88174 A4 1.95557 0.00000 -0.00001 0.00002 0.00001 1.95558 A5 1.95623 0.00000 -0.00000 0.00001 0.00001 1.95624 A6 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89027 A7 2.02574 -0.00000 -0.00000 -0.00002 -0.00002 2.02572 A8 2.18271 0.00008 0.00000 0.00003 0.00004 2.18275 A9 1.94346 -0.00011 0.00002 -0.00002 -0.00001 1.94345 A10 2.15403 0.00036 -0.00002 -0.00001 -0.00003 2.15399 A11 1.91108 -0.00000 0.00001 -0.00002 -0.00001 1.91107 A12 1.93925 0.00000 -0.00001 0.00002 0.00001 1.93926 A13 1.93563 0.00000 0.00001 0.00001 0.00001 1.93564 A14 1.89253 -0.00000 -0.00001 -0.00001 -0.00001 1.89252 A15 1.88986 0.00000 0.00000 0.00000 0.00001 1.88986 A16 1.89429 -0.00000 0.00000 -0.00000 -0.00000 1.89429 A17 3.18386 -0.00000 0.00001 -0.00001 0.00000 3.18386 A18 3.14253 0.00000 0.00000 0.00000 0.00001 3.14254 A19 3.10815 -0.00000 -0.00001 -0.00003 -0.00004 3.10810 A20 3.14573 0.00000 -0.00000 0.00006 0.00006 3.14579 D1 3.05654 -0.00000 0.00008 -0.00001 0.00007 3.05661 D2 -1.10370 0.00000 0.00008 -0.00000 0.00008 -1.10363 D3 0.94397 -0.00000 0.00008 -0.00001 0.00007 0.94405 D4 -3.13388 0.00000 0.00010 0.00001 0.00011 -3.13377 D5 -1.04378 0.00000 0.00009 0.00000 0.00009 -1.04369 D6 1.06478 0.00000 0.00009 0.00001 0.00010 1.06489 D7 1.06060 0.00000 0.00010 0.00002 0.00012 1.06072 D8 -3.13248 0.00000 0.00009 0.00001 0.00010 -3.13239 D9 -1.02392 0.00000 0.00009 0.00002 0.00011 -1.02382 D10 -1.06876 -0.00000 0.00011 -0.00001 0.00010 -1.06866 D11 1.02135 -0.00000 0.00009 -0.00002 0.00007 1.02142 D12 3.12991 -0.00000 0.00009 -0.00001 0.00009 3.12999 D13 0.52360 -0.01009 0.00000 0.00000 0.00000 0.52360 D14 -2.69890 -0.00559 -0.00002 -0.00001 -0.00002 -2.69892 D15 3.05130 0.00500 -0.00002 0.00000 -0.00002 3.05128 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-2.393263D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4547 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5116 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.346 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2053 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4494 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1986 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5301 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.9353 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.8167 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.0458 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.0839 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.304 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0662 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.06 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 111.352 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.4167 -DE/DX = 0.0004 ! ! A11 A(1,5,6) 109.4968 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.1108 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.9035 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4342 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.2809 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5349 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.4218 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.0539 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.0836 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.237 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 175.1269 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -63.2375 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 54.0857 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.5582 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -59.8041 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.0076 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.7678 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4781 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.6664 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.2352 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.5188 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.3305 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 30.0 -DE/DX = -0.0101 ! ! D14 D(1,2,3,11) -154.6354 -DE/DX = -0.0056 ! ! D15 D(2,3,4,11) 174.8264 -DE/DX = 0.005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02673349 RMS(Int)= 0.00912143 Iteration 2 RMS(Cart)= 0.00048387 RMS(Int)= 0.00911545 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00911545 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00911545 Iteration 1 RMS(Cart)= 0.00950395 RMS(Int)= 0.00324201 Iteration 2 RMS(Cart)= 0.00338041 RMS(Int)= 0.00359377 Iteration 3 RMS(Cart)= 0.00120140 RMS(Int)= 0.00386415 Iteration 4 RMS(Cart)= 0.00042686 RMS(Int)= 0.00397429 Iteration 5 RMS(Cart)= 0.00015165 RMS(Int)= 0.00401500 Iteration 6 RMS(Cart)= 0.00005388 RMS(Int)= 0.00402965 Iteration 7 RMS(Cart)= 0.00001914 RMS(Int)= 0.00403488 Iteration 8 RMS(Cart)= 0.00000680 RMS(Int)= 0.00403674 Iteration 9 RMS(Cart)= 0.00000242 RMS(Int)= 0.00403740 Iteration 10 RMS(Cart)= 0.00000086 RMS(Int)= 0.00403764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001063 -0.056974 0.015980 2 8 0 0.038558 0.338941 1.415353 3 6 0 1.237542 0.256115 2.021487 4 8 0 2.295965 0.493561 1.495879 5 6 0 -1.441486 -0.006429 -0.432942 6 1 0 -1.507799 -0.306667 -1.481080 7 1 0 -2.061256 -0.681564 0.159240 8 1 0 -1.842938 1.004067 -0.340243 9 1 0 0.633066 0.619640 -0.560302 10 1 0 0.418944 -1.062918 -0.057906 11 6 0 1.096953 0.008573 3.442685 12 6 0 1.038967 -0.208397 4.620060 13 1 0 0.987406 -0.397947 5.665549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454785 0.000000 3 C 2.376755 1.346039 0.000000 4 O 2.785636 2.264128 1.205364 0.000000 5 C 1.511633 2.392907 3.642848 4.235432 0.000000 6 H 2.140140 3.346245 4.485710 4.896046 1.092307 7 H 2.159582 2.651127 3.902471 4.706687 1.091147 8 H 2.157092 2.657920 3.953044 4.556587 1.091265 9 H 1.090567 2.082173 2.676411 2.647453 2.170703 10 H 1.091790 2.068911 2.594961 2.891381 2.172101 11 C 3.598275 2.310718 1.449430 2.337285 4.632967 12 C 4.722047 3.401550 2.647223 3.439956 5.632608 13 H 5.745151 4.416728 3.710735 4.460186 6.576047 6 7 8 9 10 6 H 0.000000 7 H 1.771303 0.000000 8 H 1.769704 1.771581 0.000000 9 H 2.507824 3.077377 2.515315 0.000000 10 H 2.511907 2.518725 3.077053 1.768969 0.000000 11 C 5.579209 4.607775 4.893313 4.075844 3.723161 12 C 6.612079 5.452907 5.863451 5.261801 4.795623 13 H 7.570250 6.300335 6.785723 6.318406 5.789928 11 12 13 11 C 0.000000 12 C 1.198603 0.000000 13 H 2.262384 1.063783 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0498060 1.5060403 1.2385779 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.0116010942 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.48D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007776 0.039367 -0.003522 Rot= 0.999935 -0.005204 0.000341 -0.010176 Ang= -1.31 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) = -344.629412660 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0039 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 6 0.001266727 0.006687907 -0.002137441 2 8 -0.002406222 -0.015764391 0.000836753 3 6 0.000555881 0.021705894 0.004615276 4 8 0.000758900 -0.010755191 -0.002996901 5 6 0.000060922 -0.000142257 -0.000157568 6 1 -0.000031028 0.000015644 -0.000002053 7 1 0.000048626 0.000023272 0.000001708 8 1 0.000079977 -0.000018435 0.000018635 9 1 -0.000094934 0.000071040 -0.000066059 10 1 -0.000236829 -0.000179089 0.000020403 11 6 0.000054094 -0.001634599 -0.000351128 12 6 -0.000048440 -0.000093432 0.000213113 13 1 -0.000007673 0.000083637 0.000005262 ------------------------------------------------------------------- Cartesian Forces: Max 0.021705894 RMS 0.004875168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012053097 RMS 0.002236953 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00152 0.00311 0.01951 0.03749 0.04450 Eigenvalues --- 0.05038 0.05667 0.05701 0.05801 0.06255 Eigenvalues --- 0.07741 0.11214 0.13938 0.15908 0.16014 Eigenvalues --- 0.16228 0.21383 0.22447 0.25925 0.28752 Eigenvalues --- 0.31604 0.34016 0.34584 0.34638 0.34690 Eigenvalues --- 0.34751 0.38032 0.38493 0.39630 0.51317 Eigenvalues --- 0.99487 1.058471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.65775452D-04 EMin= 1.51646499D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03568785 RMS(Int)= 0.00042731 Iteration 2 RMS(Cart)= 0.00094828 RMS(Int)= 0.00005069 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00005069 Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74914 0.00045 0.00000 0.00080 0.00080 2.74995 R2 2.85657 -0.00011 0.00000 -0.00030 -0.00030 2.85628 R3 2.06087 0.00002 0.00000 -0.00039 -0.00039 2.06048 R4 2.06318 0.00007 0.00000 0.00060 0.00060 2.06378 R5 2.54365 0.00127 0.00000 0.00370 0.00370 2.54734 R6 2.27781 -0.00015 0.00000 -0.00097 -0.00097 2.27683 R7 2.73903 0.00015 0.00000 -0.00029 -0.00029 2.73874 R8 2.06416 -0.00000 0.00000 -0.00004 -0.00004 2.06412 R9 2.06197 -0.00004 0.00000 -0.00012 -0.00012 2.06185 R10 2.06219 -0.00004 0.00000 -0.00011 -0.00011 2.06209 R11 2.26503 0.00022 0.00000 0.00022 0.00022 2.26526 R12 2.01026 -0.00001 0.00000 -0.00002 -0.00002 2.01024 A1 1.87671 0.00019 0.00000 0.00047 0.00046 1.87717 A2 1.90129 0.00001 0.00000 0.00165 0.00165 1.90295 A3 1.88176 -0.00001 0.00000 -0.00233 -0.00234 1.87943 A4 1.95558 -0.00014 0.00000 -0.00023 -0.00023 1.95535 A5 1.95624 -0.00024 0.00000 -0.00305 -0.00305 1.95319 A6 1.89027 0.00019 0.00000 0.00346 0.00347 1.89374 A7 2.02569 0.00070 0.00000 0.00225 0.00225 2.02795 A8 2.18179 0.00036 0.00000 0.00090 0.00070 2.18249 A9 1.94512 -0.00043 0.00000 -0.00005 -0.00025 1.94488 A10 2.14883 0.00090 0.00000 0.00336 0.00316 2.15199 A11 1.91104 0.00008 0.00000 0.00026 0.00026 1.91129 A12 1.93925 -0.00004 0.00000 -0.00019 -0.00019 1.93907 A13 1.93564 -0.00011 0.00000 -0.00062 -0.00062 1.93501 A14 1.89254 0.00000 0.00000 0.00016 0.00016 1.89269 A15 1.88988 0.00001 0.00000 0.00019 0.00019 1.89007 A16 1.89430 0.00006 0.00000 0.00024 0.00024 1.89453 A17 3.18386 -0.00003 0.00000 -0.00227 -0.00227 3.18159 A18 3.14254 0.00004 0.00000 0.00044 0.00044 3.14297 A19 3.10810 0.00020 0.00000 0.00233 0.00233 3.11043 A20 3.14579 0.00011 0.00000 0.00014 0.00014 3.14593 D1 3.05661 0.00004 0.00000 0.04938 0.04938 3.10599 D2 -1.10364 -0.00001 0.00000 0.05035 0.05035 -1.05329 D3 0.94406 0.00021 0.00000 0.05406 0.05406 0.99812 D4 -3.13377 0.00002 0.00000 0.00587 0.00587 -3.12790 D5 -1.04369 0.00005 0.00000 0.00612 0.00611 -1.03757 D6 1.06489 0.00002 0.00000 0.00586 0.00586 1.07075 D7 1.06072 -0.00004 0.00000 0.00367 0.00367 1.06439 D8 -3.13239 -0.00001 0.00000 0.00391 0.00391 -3.12847 D9 -1.02381 -0.00004 0.00000 0.00366 0.00366 -1.02015 D10 -1.06866 -0.00001 0.00000 0.00155 0.00155 -1.06711 D11 1.02142 0.00002 0.00000 0.00179 0.00180 1.02321 D12 3.12999 -0.00001 0.00000 0.00154 0.00154 3.13154 D13 0.62832 -0.01205 0.00000 0.00000 0.00000 0.62832 D14 -2.64108 -0.00485 0.00000 0.03620 0.03618 -2.60490 D15 2.99948 0.00791 0.00000 0.04000 0.04004 3.03951 Item Value Threshold Converged? Maximum Force 0.001957 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.123193 0.001800 NO RMS Displacement 0.035836 0.001200 NO Predicted change in Energy=-8.412241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002851 -0.075285 0.025259 2 8 0 0.028064 0.339092 1.419882 3 6 0 1.231318 0.298267 2.026186 4 8 0 2.281922 0.558752 1.496997 5 6 0 -1.439118 -0.003108 -0.440023 6 1 0 -1.501196 -0.322077 -1.482851 7 1 0 -2.079042 -0.653292 0.158494 8 1 0 -1.819332 1.017371 -0.370772 9 1 0 0.648373 0.579307 -0.554658 10 1 0 0.391987 -1.092151 -0.027502 11 6 0 1.101660 0.017172 3.442017 12 6 0 1.049581 -0.225833 4.614693 13 1 0 1.003619 -0.438215 5.656037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455210 0.000000 3 C 2.380424 1.347995 0.000000 4 O 2.790735 2.265849 1.204849 0.000000 5 C 1.511476 2.393527 3.647498 4.232478 0.000000 6 H 2.140173 3.346885 4.490523 4.895644 1.092284 7 H 2.159262 2.648740 3.918191 4.720026 1.091084 8 H 2.156465 2.660710 3.945756 4.529810 1.091209 9 H 1.090361 2.083577 2.660744 2.622630 2.170246 10 H 1.092107 2.067805 2.618276 2.936227 2.170053 11 C 3.592037 2.311984 1.449277 2.338681 4.639634 12 C 4.710964 3.401390 2.647278 3.443003 5.638563 13 H 5.731523 4.415984 3.710805 4.463812 6.581658 6 7 8 9 10 6 H 0.000000 7 H 1.771333 0.000000 8 H 1.769760 1.771634 0.000000 9 H 2.508921 3.076797 2.513023 0.000000 10 H 2.509022 2.516580 3.075361 1.771270 0.000000 11 C 5.580706 4.620381 4.906115 4.061388 3.711037 12 C 6.610278 5.461568 5.884819 5.247038 4.767904 13 H 7.566459 6.306507 6.812504 6.303513 5.753637 11 12 13 11 C 0.000000 12 C 1.198721 0.000000 13 H 2.262492 1.063773 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0470752 1.5040226 1.2391133 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.9305060173 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.56D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.002970 0.025108 0.000642 Rot= 0.999951 -0.003759 -0.000313 -0.009207 Ang= -1.14 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) = -344.629498569 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0039 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 6 0.001146773 0.006471797 -0.001875834 2 8 -0.001344802 -0.014146336 0.001536382 3 6 -0.000669145 0.016431973 0.002838351 4 8 0.000899894 -0.008773673 -0.002459183 5 6 -0.000000158 0.000024986 -0.000058490 6 1 -0.000010948 -0.000002095 -0.000003790 7 1 0.000006189 -0.000006676 -0.000002001 8 1 -0.000002714 -0.000000114 0.000005188 9 1 0.000012210 0.000022416 0.000012195 10 1 -0.000005397 -0.000002618 0.000010736 11 6 -0.000034887 -0.000011804 0.000000057 12 6 -0.000000692 -0.000005991 -0.000007668 13 1 0.000003677 -0.000001866 0.000004057 ------------------------------------------------------------------- Cartesian Forces: Max 0.016431973 RMS 0.003965754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010968295 RMS 0.001993866 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 7 out of 61 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= -8.59D-05 DEPred=-8.41D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.8311D-01 3.1518D-01 Trust test= 1.02D+00 RLast= 1.05D-01 DXMaxT set to 2.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00310 0.01951 0.03748 0.04425 Eigenvalues --- 0.05079 0.05671 0.05704 0.05804 0.06262 Eigenvalues --- 0.07734 0.11221 0.13937 0.15908 0.16014 Eigenvalues --- 0.16227 0.21446 0.22502 0.25915 0.28749 Eigenvalues --- 0.31607 0.34017 0.34584 0.34638 0.34690 Eigenvalues --- 0.34751 0.38032 0.38501 0.39647 0.51130 Eigenvalues --- 0.99489 1.058481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.37633189D-07 EMin= 1.48152795D-03 Quartic linear search produced a step of 0.03795. Iteration 1 RMS(Cart)= 0.00752316 RMS(Int)= 0.00002148 Iteration 2 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74995 -0.00005 0.00003 -0.00023 -0.00019 2.74975 R2 2.85628 0.00003 -0.00001 0.00011 0.00010 2.85637 R3 2.06048 0.00001 -0.00001 -0.00002 -0.00004 2.06045 R4 2.06378 -0.00000 0.00002 0.00005 0.00007 2.06386 R5 2.54734 0.00012 0.00014 0.00040 0.00054 2.54788 R6 2.27683 -0.00003 -0.00004 -0.00008 -0.00012 2.27671 R7 2.73874 0.00000 -0.00001 -0.00004 -0.00005 2.73869 R8 2.06412 0.00000 -0.00000 -0.00000 -0.00000 2.06412 R9 2.06185 -0.00000 -0.00000 0.00003 0.00003 2.06188 R10 2.06209 0.00000 -0.00000 -0.00001 -0.00001 2.06207 R11 2.26526 -0.00000 0.00001 -0.00001 -0.00000 2.26525 R12 2.01024 0.00000 -0.00000 0.00001 0.00001 2.01025 A1 1.87717 0.00009 0.00002 0.00037 0.00039 1.87756 A2 1.90295 -0.00005 0.00006 -0.00023 -0.00017 1.90278 A3 1.87943 -0.00003 -0.00009 -0.00040 -0.00049 1.87894 A4 1.95535 -0.00002 -0.00001 0.00004 0.00003 1.95538 A5 1.95319 -0.00000 -0.00012 -0.00011 -0.00023 1.95296 A6 1.89374 0.00001 0.00013 0.00030 0.00043 1.89417 A7 2.02795 0.00003 0.00009 0.00005 0.00013 2.02808 A8 2.18249 0.00008 0.00003 0.00004 0.00006 2.18254 A9 1.94488 -0.00016 -0.00001 -0.00028 -0.00029 1.94459 A10 2.15199 0.00050 0.00012 0.00018 0.00029 2.15229 A11 1.91129 0.00002 0.00001 0.00010 0.00011 1.91140 A12 1.93907 -0.00001 -0.00001 -0.00006 -0.00007 1.93900 A13 1.93501 0.00000 -0.00002 0.00003 0.00000 1.93502 A14 1.89269 -0.00001 0.00001 -0.00016 -0.00015 1.89254 A15 1.89007 -0.00000 0.00001 0.00008 0.00008 1.89015 A16 1.89453 0.00000 0.00001 0.00001 0.00002 1.89456 A17 3.18159 0.00001 -0.00009 0.00023 0.00014 3.18173 A18 3.14297 0.00001 0.00002 0.00002 0.00003 3.14301 A19 3.11043 -0.00002 0.00009 -0.00013 -0.00005 3.11038 A20 3.14593 -0.00000 0.00001 0.00001 0.00002 3.14594 D1 3.10599 0.00004 0.00187 0.01213 0.01400 3.11999 D2 -1.05329 0.00003 0.00191 0.01227 0.01418 -1.03911 D3 0.99812 0.00001 0.00205 0.01227 0.01432 1.01245 D4 -3.12790 -0.00001 0.00022 0.00061 0.00083 -3.12707 D5 -1.03757 -0.00001 0.00023 0.00043 0.00066 -1.03691 D6 1.07075 -0.00002 0.00022 0.00043 0.00065 1.07140 D7 1.06439 0.00001 0.00014 0.00062 0.00076 1.06515 D8 -3.12847 0.00000 0.00015 0.00045 0.00060 -3.12787 D9 -1.02015 -0.00000 0.00014 0.00045 0.00059 -1.01956 D10 -1.06711 0.00001 0.00006 0.00028 0.00034 -1.06677 D11 1.02321 0.00000 0.00007 0.00011 0.00018 1.02339 D12 3.13154 0.00000 0.00006 0.00011 0.00017 3.13170 D13 0.62832 -0.01097 0.00000 0.00000 -0.00000 0.62832 D14 -2.60490 -0.00603 0.00137 -0.00064 0.00073 -2.60417 D15 3.03951 0.00546 0.00152 -0.00074 0.00078 3.04029 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.026922 0.001800 NO RMS Displacement 0.007524 0.001200 NO Predicted change in Energy=-6.556007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004174 -0.080285 0.027208 2 8 0 0.024469 0.333181 1.422042 3 6 0 1.228844 0.302686 2.027359 4 8 0 2.276562 0.572999 1.497523 5 6 0 -1.438607 -0.001630 -0.442823 6 1 0 -1.498851 -0.320617 -1.485752 7 1 0 -2.083406 -0.648822 0.153726 8 1 0 -1.814393 1.020573 -0.374961 9 1 0 0.651847 0.571665 -0.550235 10 1 0 0.386047 -1.099035 -0.024366 11 6 0 1.102651 0.018334 3.442826 12 6 0 1.053617 -0.227214 4.615103 13 1 0 1.010381 -0.441835 5.656109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455107 0.000000 3 C 2.380673 1.348280 0.000000 4 O 2.791122 2.266083 1.204785 0.000000 5 C 1.511527 2.393828 3.648246 4.230558 0.000000 6 H 2.140296 3.347122 4.491188 4.894101 1.092283 7 H 2.159270 2.648791 3.922610 4.723130 1.091098 8 H 2.156507 2.661417 3.943069 4.521330 1.091201 9 H 1.090341 2.083352 2.655045 2.614003 2.170300 10 H 1.092146 2.067384 2.623871 2.947183 2.169968 11 C 3.591828 2.311963 1.449251 2.338787 4.642915 12 C 4.710551 3.401298 2.647248 3.443144 5.643109 13 H 5.731018 4.415880 3.710777 4.463960 6.586979 6 7 8 9 10 6 H 0.000000 7 H 1.771245 0.000000 8 H 1.769806 1.771654 0.000000 9 H 2.509355 3.076810 2.512883 0.000000 10 H 2.508869 2.516467 3.075319 1.771560 0.000000 11 C 5.583330 4.627552 4.908067 4.056345 3.712607 12 C 6.613943 5.470151 5.889244 5.242170 4.767640 13 H 7.570807 6.315900 6.818489 6.298765 5.752348 11 12 13 11 C 0.000000 12 C 1.198721 0.000000 13 H 2.262497 1.063779 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0601020 1.5024844 1.2387897 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.9183394831 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.57D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001585 0.002878 0.000797 Rot= 0.999998 -0.000750 -0.000092 -0.002047 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) = -344.629499351 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0039 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 6 0.001105957 0.006492844 -0.001910836 2 8 -0.001125778 -0.014066967 0.001602058 3 6 -0.000994899 0.016256573 0.002768214 4 8 0.001009826 -0.008696627 -0.002444395 5 6 0.000008338 -0.000002749 -0.000016031 6 1 0.000001414 0.000002704 -0.000002551 7 1 0.000002178 0.000000475 -0.000001656 8 1 -0.000001034 0.000003245 0.000003260 9 1 -0.000000939 0.000002686 -0.000003442 10 1 -0.000001711 -0.000002541 -0.000003712 11 6 -0.000004130 0.000014751 0.000011441 12 6 0.000000387 -0.000002933 -0.000002830 13 1 0.000000392 -0.000001462 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.016256573 RMS 0.003936356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010916508 RMS 0.001984373 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 7 out of 61 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= -7.82D-07 DEPred=-6.56D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.46D-02 DXMaxT set to 2.83D-01 ITU= 0 1 0 Eigenvalues --- 0.00118 0.00295 0.01951 0.03751 0.04461 Eigenvalues --- 0.05271 0.05674 0.05716 0.05803 0.06204 Eigenvalues --- 0.07730 0.11232 0.13938 0.15908 0.16016 Eigenvalues --- 0.16247 0.21576 0.22428 0.25748 0.28851 Eigenvalues --- 0.31578 0.34029 0.34581 0.34636 0.34689 Eigenvalues --- 0.34752 0.38032 0.38550 0.39661 0.51415 Eigenvalues --- 0.99495 1.058481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.53822522D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43158 -0.43158 Iteration 1 RMS(Cart)= 0.00319988 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74975 -0.00001 -0.00008 -0.00002 -0.00011 2.74965 R2 2.85637 -0.00000 0.00004 -0.00006 -0.00002 2.85635 R3 2.06045 0.00000 -0.00002 0.00000 -0.00001 2.06043 R4 2.06386 0.00000 0.00003 0.00001 0.00004 2.06390 R5 2.54788 -0.00001 0.00023 -0.00016 0.00007 2.54795 R6 2.27671 0.00000 -0.00005 0.00003 -0.00002 2.27670 R7 2.73869 0.00001 -0.00002 0.00003 0.00001 2.73870 R8 2.06412 0.00000 -0.00000 -0.00000 -0.00000 2.06411 R9 2.06188 -0.00000 0.00001 -0.00000 0.00001 2.06188 R10 2.06207 0.00000 -0.00001 0.00001 0.00000 2.06208 R11 2.26525 -0.00000 -0.00000 -0.00000 -0.00000 2.26525 R12 2.01025 0.00000 0.00000 -0.00000 0.00000 2.01025 A1 1.87756 0.00003 0.00017 0.00002 0.00019 1.87775 A2 1.90278 -0.00001 -0.00007 0.00007 -0.00001 1.90277 A3 1.87894 -0.00000 -0.00021 0.00009 -0.00012 1.87882 A4 1.95538 -0.00002 0.00001 -0.00009 -0.00007 1.95531 A5 1.95296 -0.00000 -0.00010 -0.00002 -0.00012 1.95284 A6 1.89417 0.00000 0.00019 -0.00006 0.00013 1.89430 A7 2.02808 0.00005 0.00006 0.00018 0.00024 2.02832 A8 2.18254 0.00009 0.00002 0.00001 0.00003 2.18258 A9 1.94459 -0.00013 -0.00013 0.00006 -0.00007 1.94452 A10 2.15229 0.00045 0.00013 -0.00010 0.00002 2.15231 A11 1.91140 -0.00000 0.00005 -0.00005 -0.00001 1.91140 A12 1.93900 -0.00000 -0.00003 0.00005 0.00003 1.93902 A13 1.93502 -0.00000 0.00000 -0.00004 -0.00003 1.93498 A14 1.89254 0.00000 -0.00007 0.00004 -0.00003 1.89251 A15 1.89015 0.00000 0.00004 0.00000 0.00004 1.89019 A16 1.89456 0.00000 0.00001 -0.00001 0.00001 1.89456 A17 3.18173 -0.00000 0.00006 0.00001 0.00007 3.18180 A18 3.14301 0.00000 0.00001 -0.00002 -0.00001 3.14300 A19 3.11038 -0.00001 -0.00002 0.00002 -0.00000 3.11038 A20 3.14594 -0.00000 0.00001 -0.00001 -0.00000 3.14594 D1 3.11999 0.00001 0.00604 0.00009 0.00614 3.12613 D2 -1.03911 0.00001 0.00612 0.00004 0.00616 -1.03296 D3 1.01245 0.00000 0.00618 0.00005 0.00624 1.01868 D4 -3.12707 -0.00001 0.00036 -0.00038 -0.00003 -3.12709 D5 -1.03691 -0.00001 0.00029 -0.00033 -0.00005 -1.03696 D6 1.07140 -0.00001 0.00028 -0.00033 -0.00005 1.07135 D7 1.06515 -0.00000 0.00033 -0.00042 -0.00010 1.06505 D8 -3.12787 -0.00000 0.00026 -0.00038 -0.00012 -3.12799 D9 -1.01956 -0.00000 0.00025 -0.00037 -0.00012 -1.01968 D10 -1.06677 0.00000 0.00015 -0.00027 -0.00012 -1.06689 D11 1.02339 0.00001 0.00008 -0.00022 -0.00014 1.02325 D12 3.13170 0.00000 0.00007 -0.00021 -0.00014 3.13156 D13 0.62832 -0.01092 -0.00000 0.00000 -0.00000 0.62832 D14 -2.60417 -0.00605 0.00031 -0.00046 -0.00014 -2.60432 D15 3.04029 0.00540 0.00034 -0.00049 -0.00016 3.04013 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011397 0.001800 NO RMS Displacement 0.003200 0.001200 NO Predicted change in Energy=-1.146623D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004755 -0.082524 0.027947 2 8 0 0.023036 0.330228 1.422951 3 6 0 1.227762 0.304239 2.027867 4 8 0 2.274220 0.579030 1.497868 5 6 0 -1.438383 -0.000968 -0.444001 6 1 0 -1.497794 -0.319366 -1.487155 7 1 0 -2.085228 -0.647234 0.151343 8 1 0 -1.812321 1.021916 -0.376148 9 1 0 0.653223 0.568408 -0.548405 10 1 0 0.383483 -1.102061 -0.023496 11 6 0 1.103073 0.018800 3.443254 12 6 0 1.055367 -0.227559 4.615415 13 1 0 1.013304 -0.442908 5.656320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455051 0.000000 3 C 2.380833 1.348319 0.000000 4 O 2.791424 2.266130 1.204775 0.000000 5 C 1.511515 2.393940 3.648509 4.229737 0.000000 6 H 2.140279 3.347180 4.491428 4.893421 1.092281 7 H 2.159280 2.648999 3.924608 4.724579 1.091102 8 H 2.156473 2.661527 3.941631 4.517511 1.091203 9 H 1.090335 2.083293 2.652745 2.610551 2.170232 10 H 1.092167 2.067264 2.626514 2.952203 2.169891 11 C 3.591918 2.311946 1.449256 2.338797 4.644367 12 C 4.710600 3.401273 2.647250 3.443151 5.645160 13 H 5.731047 4.415855 3.710780 4.463966 6.589385 6 7 8 9 10 6 H 0.000000 7 H 1.771229 0.000000 8 H 1.769831 1.771662 0.000000 9 H 2.509236 3.076775 2.512817 0.000000 10 H 2.508807 2.516341 3.075255 1.771653 0.000000 11 C 5.584604 4.630934 4.908523 4.054353 3.713825 12 C 6.615771 5.474250 5.890715 5.240260 4.768195 13 H 7.572986 6.320397 6.820596 6.296906 5.752518 11 12 13 11 C 0.000000 12 C 1.198720 0.000000 13 H 2.262497 1.063779 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0662811 1.5017603 1.2386126 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.9132024894 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.57D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000640 0.001002 0.000392 Rot= 1.000000 -0.000305 -0.000035 -0.000865 Ang= -0.11 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) = -344.629499473 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0039 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 6 0.001109353 0.006495466 -0.001935347 2 8 -0.001081029 -0.014051467 0.001612602 3 6 -0.001080134 0.016237822 0.002764130 4 8 0.001052597 -0.008686598 -0.002444596 5 6 -0.000002758 -0.000006292 0.000000373 6 1 0.000001231 0.000002494 -0.000002219 7 1 0.000000104 0.000002325 -0.000001596 8 1 -0.000001409 0.000001502 -0.000000288 9 1 -0.000001217 -0.000000153 0.000000217 10 1 0.000000904 0.000000272 0.000002440 11 6 0.000002329 0.000007468 0.000005491 12 6 0.000000347 -0.000002630 -0.000001442 13 1 -0.000000319 -0.000000209 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.016237822 RMS 0.003933405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010906275 RMS 0.001982507 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 7 out of 61 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= -1.22D-07 DEPred=-1.15D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.07D-02 DXMaxT set to 2.83D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00117 0.00288 0.01950 0.03747 0.04413 Eigenvalues --- 0.04943 0.05674 0.05718 0.05808 0.06200 Eigenvalues --- 0.07727 0.11260 0.13931 0.15908 0.16024 Eigenvalues --- 0.16250 0.21671 0.22219 0.25503 0.28608 Eigenvalues --- 0.31567 0.34030 0.34578 0.34626 0.34689 Eigenvalues --- 0.34757 0.38031 0.38571 0.39703 0.51577 Eigenvalues --- 0.99518 1.058471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.88877179D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.07339 -0.07339 0.00000 Iteration 1 RMS(Cart)= 0.00023682 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74965 -0.00001 -0.00001 -0.00003 -0.00004 2.74961 R2 2.85635 0.00000 -0.00000 0.00001 0.00001 2.85636 R3 2.06043 -0.00000 -0.00000 -0.00000 -0.00000 2.06043 R4 2.06390 -0.00000 0.00000 -0.00000 0.00000 2.06390 R5 2.54795 -0.00002 0.00001 -0.00006 -0.00005 2.54790 R6 2.27670 0.00001 -0.00000 0.00001 0.00001 2.27671 R7 2.73870 0.00000 0.00000 0.00001 0.00001 2.73871 R8 2.06411 0.00000 -0.00000 0.00000 0.00000 2.06411 R9 2.06188 -0.00000 0.00000 -0.00001 -0.00000 2.06188 R10 2.06208 0.00000 0.00000 0.00000 0.00001 2.06208 R11 2.26525 -0.00000 -0.00000 -0.00000 -0.00000 2.26525 R12 2.01025 0.00000 0.00000 0.00000 0.00000 2.01025 A1 1.87775 0.00001 0.00001 0.00003 0.00004 1.87780 A2 1.90277 -0.00000 -0.00000 -0.00001 -0.00001 1.90276 A3 1.87882 -0.00000 -0.00001 -0.00002 -0.00003 1.87878 A4 1.95531 -0.00000 -0.00001 -0.00001 -0.00002 1.95529 A5 1.95284 0.00000 -0.00001 0.00002 0.00001 1.95285 A6 1.89430 0.00000 0.00001 -0.00000 0.00001 1.89430 A7 2.02832 0.00002 0.00002 0.00006 0.00008 2.02840 A8 2.18258 0.00009 0.00000 0.00003 0.00003 2.18261 A9 1.94452 -0.00013 -0.00001 0.00001 0.00001 1.94452 A10 2.15231 0.00044 0.00000 -0.00005 -0.00004 2.15226 A11 1.91140 -0.00000 -0.00000 -0.00001 -0.00001 1.91138 A12 1.93902 0.00000 0.00000 0.00003 0.00003 1.93905 A13 1.93498 0.00000 -0.00000 -0.00000 -0.00000 1.93498 A14 1.89251 0.00000 -0.00000 0.00001 0.00001 1.89252 A15 1.89019 -0.00000 0.00000 -0.00002 -0.00001 1.89018 A16 1.89456 -0.00000 0.00000 -0.00001 -0.00001 1.89455 A17 3.18180 -0.00000 0.00001 -0.00000 0.00000 3.18180 A18 3.14300 -0.00000 -0.00000 0.00000 0.00000 3.14300 A19 3.11038 -0.00000 -0.00000 -0.00006 -0.00007 3.11031 A20 3.14594 0.00000 -0.00000 0.00002 0.00002 3.14596 D1 3.12613 0.00000 0.00045 0.00000 0.00045 3.12658 D2 -1.03296 0.00000 0.00045 -0.00000 0.00045 -1.03251 D3 1.01868 -0.00000 0.00046 -0.00002 0.00044 1.01912 D4 -3.12709 -0.00000 -0.00000 -0.00012 -0.00012 -3.12722 D5 -1.03696 -0.00000 -0.00000 -0.00009 -0.00010 -1.03705 D6 1.07135 0.00000 -0.00000 -0.00009 -0.00009 1.07126 D7 1.06505 -0.00000 -0.00001 -0.00011 -0.00012 1.06493 D8 -3.12799 -0.00000 -0.00001 -0.00009 -0.00010 -3.12809 D9 -1.01968 0.00000 -0.00001 -0.00009 -0.00009 -1.01978 D10 -1.06689 -0.00000 -0.00001 -0.00012 -0.00013 -1.06701 D11 1.02325 0.00000 -0.00001 -0.00009 -0.00010 1.02315 D12 3.13156 0.00000 -0.00001 -0.00009 -0.00010 3.13146 D13 0.62832 -0.01091 -0.00000 0.00000 0.00000 0.62832 D14 -2.60432 -0.00603 -0.00001 -0.00007 -0.00007 -2.60439 D15 3.04013 0.00540 -0.00001 -0.00006 -0.00008 3.04005 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000779 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-5.728483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4551 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5115 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3483 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2048 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4493 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1987 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5874 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.0207 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.6483 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.031 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.8896 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.5351 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2142 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0525 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 111.4126 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.3182 -DE/DX = 0.0004 ! ! A11 A(1,5,6) 109.5149 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.0979 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8663 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4329 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.3001 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5504 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.3039 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.0806 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.2116 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2491 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.114 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -59.1841 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 58.3661 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.1693 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -59.4132 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.3841 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.0231 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.2208 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.4234 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.1281 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.628 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.4254 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 35.9999 -DE/DX = -0.0109 ! ! D14 D(1,2,3,11) -149.2165 -DE/DX = -0.006 ! ! D15 D(2,3,4,11) 174.1865 -DE/DX = 0.0054 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02672352 RMS(Int)= 0.00911606 Iteration 2 RMS(Cart)= 0.00048408 RMS(Int)= 0.00911006 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00911006 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00911006 Iteration 1 RMS(Cart)= 0.00948797 RMS(Int)= 0.00323583 Iteration 2 RMS(Cart)= 0.00337036 RMS(Int)= 0.00358667 Iteration 3 RMS(Cart)= 0.00119620 RMS(Int)= 0.00385600 Iteration 4 RMS(Cart)= 0.00042443 RMS(Int)= 0.00396554 Iteration 5 RMS(Cart)= 0.00015058 RMS(Int)= 0.00400597 Iteration 6 RMS(Cart)= 0.00005342 RMS(Int)= 0.00402050 Iteration 7 RMS(Cart)= 0.00001895 RMS(Int)= 0.00402568 Iteration 8 RMS(Cart)= 0.00000672 RMS(Int)= 0.00402752 Iteration 9 RMS(Cart)= 0.00000238 RMS(Int)= 0.00402817 Iteration 10 RMS(Cart)= 0.00000085 RMS(Int)= 0.00402841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006548 -0.096259 0.034887 2 8 0 0.027171 0.360793 1.415907 3 6 0 1.229912 0.329582 2.024457 4 8 0 2.270123 0.664004 1.516652 5 6 0 -1.437191 0.000141 -0.443314 6 1 0 -1.501155 -0.350463 -1.475853 7 1 0 -2.098776 -0.612832 0.170827 8 1 0 -1.789603 1.032370 -0.409495 9 1 0 0.666207 0.521694 -0.560481 10 1 0 0.360179 -1.124920 0.017502 11 6 0 1.104494 0.016656 3.433980 12 6 0 1.056332 -0.252574 4.601095 13 1 0 1.013840 -0.488190 5.637595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455077 0.000000 3 C 2.380875 1.348293 0.000000 4 O 2.820791 2.265595 1.204883 0.000000 5 C 1.511525 2.393978 3.648543 4.245747 0.000000 6 H 2.140281 3.347229 4.491477 4.920038 1.092315 7 H 2.159339 2.649117 3.924825 4.746455 1.091145 8 H 2.156516 2.661536 3.941510 4.508560 1.091253 9 H 1.090380 2.083354 2.652655 2.628171 2.170260 10 H 1.092215 2.067311 2.626763 3.015890 2.169943 11 C 3.577848 2.313369 1.449278 2.335358 4.636146 12 C 4.690885 3.403060 2.647281 3.439068 5.632724 13 H 5.708339 4.417798 3.710822 4.459593 6.574456 6 7 8 9 10 6 H 0.000000 7 H 1.771311 0.000000 8 H 1.769901 1.771736 0.000000 9 H 2.509187 3.076863 2.512884 0.000000 10 H 2.508875 2.516387 3.075351 1.771737 0.000000 11 C 5.570516 4.615773 4.917293 4.050047 3.678251 12 C 6.593908 5.450850 5.903933 5.233885 4.717515 13 H 7.546212 6.292016 6.836570 6.289424 5.693694 11 12 13 11 C 0.000000 12 C 1.198733 0.000000 13 H 2.262522 1.063792 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9971258 1.5048742 1.2413268 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.8417088759 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.64D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007123 0.039495 -0.003480 Rot= 0.999936 -0.005220 0.000297 -0.010057 Ang= -1.30 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) = -344.627591389 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0039 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 6 0.001118632 0.006685483 -0.002341436 2 8 -0.001855701 -0.016165912 0.000809240 3 6 -0.000762386 0.022321964 0.005717265 4 8 0.001485858 -0.010964571 -0.003760915 5 6 0.000064546 -0.000096923 -0.000185672 6 1 -0.000033652 0.000011877 -0.000002824 7 1 0.000067781 0.000014921 0.000003455 8 1 0.000072320 -0.000021851 0.000021603 9 1 -0.000031662 0.000152015 -0.000054482 10 1 -0.000253952 -0.000167774 -0.000019731 11 6 0.000192718 -0.001747606 -0.000430464 12 6 -0.000048944 -0.000110847 0.000234138 13 1 -0.000015557 0.000089224 0.000009825 ------------------------------------------------------------------- Cartesian Forces: Max 0.022321964 RMS 0.005034527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012549802 RMS 0.002329772 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00117 0.00288 0.01950 0.03747 0.04413 Eigenvalues --- 0.04948 0.05674 0.05718 0.05808 0.06201 Eigenvalues --- 0.07727 0.11260 0.13931 0.15908 0.16023 Eigenvalues --- 0.16250 0.21641 0.22172 0.25503 0.28607 Eigenvalues --- 0.31566 0.34030 0.34578 0.34626 0.34689 Eigenvalues --- 0.34757 0.38031 0.38571 0.39703 0.51572 Eigenvalues --- 0.99518 1.058471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.02634693D-04 EMin= 1.16801074D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05116786 RMS(Int)= 0.00084024 Iteration 2 RMS(Cart)= 0.00174015 RMS(Int)= 0.00005852 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00005852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005852 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74970 0.00036 0.00000 -0.00012 -0.00012 2.74957 R2 2.85637 -0.00012 0.00000 -0.00016 -0.00016 2.85621 R3 2.06052 0.00010 0.00000 -0.00026 -0.00026 2.06026 R4 2.06399 0.00007 0.00000 0.00077 0.00077 2.06476 R5 2.54790 0.00134 0.00000 0.00378 0.00378 2.55168 R6 2.27690 -0.00018 0.00000 -0.00100 -0.00100 2.27590 R7 2.73874 0.00019 0.00000 -0.00012 -0.00012 2.73862 R8 2.06418 0.00000 0.00000 -0.00002 -0.00002 2.06415 R9 2.06197 -0.00005 0.00000 -0.00016 -0.00016 2.06181 R10 2.06217 -0.00004 0.00000 -0.00006 -0.00006 2.06211 R11 2.26528 0.00024 0.00000 0.00024 0.00024 2.26552 R12 2.01027 -0.00001 0.00000 -0.00001 -0.00001 2.01027 A1 1.87776 0.00023 0.00000 0.00166 0.00166 1.87943 A2 1.90278 -0.00006 0.00000 0.00069 0.00069 1.90347 A3 1.87880 0.00003 0.00000 -0.00284 -0.00284 1.87596 A4 1.95529 -0.00014 0.00000 -0.00064 -0.00064 1.95465 A5 1.95285 -0.00025 0.00000 -0.00319 -0.00319 1.94966 A6 1.89431 0.00020 0.00000 0.00422 0.00422 1.89853 A7 2.02838 0.00061 0.00000 0.00346 0.00346 2.03184 A8 2.18155 0.00021 0.00000 0.00094 0.00071 2.18226 A9 1.94633 -0.00036 0.00000 0.00079 0.00056 1.94689 A10 2.14663 0.00110 0.00000 0.00316 0.00293 2.14956 A11 1.91135 0.00008 0.00000 0.00023 0.00023 1.91159 A12 1.93905 -0.00007 0.00000 -0.00007 -0.00007 1.93898 A13 1.93498 -0.00009 0.00000 -0.00063 -0.00063 1.93435 A14 1.89254 0.00001 0.00000 0.00007 0.00007 1.89261 A15 1.89020 0.00001 0.00000 0.00022 0.00022 1.89042 A16 1.89456 0.00006 0.00000 0.00020 0.00020 1.89475 A17 3.18180 -0.00005 0.00000 -0.00269 -0.00269 3.17912 A18 3.14300 0.00004 0.00000 0.00064 0.00064 3.14365 A19 3.11032 0.00023 0.00000 0.00228 0.00228 3.11259 A20 3.14596 0.00012 0.00000 0.00049 0.00049 3.14646 D1 3.12658 0.00008 0.00000 0.07807 0.07807 -3.07853 D2 -1.03252 0.00001 0.00000 0.07871 0.07871 -0.95382 D3 1.01913 0.00023 0.00000 0.08252 0.08251 1.10164 D4 -3.12722 -0.00002 0.00000 0.00459 0.00458 -3.12263 D5 -1.03706 -0.00000 0.00000 0.00478 0.00478 -1.03228 D6 1.07126 -0.00003 0.00000 0.00455 0.00455 1.07582 D7 1.06493 -0.00001 0.00000 0.00304 0.00304 1.06797 D8 -3.12809 0.00001 0.00000 0.00323 0.00323 -3.12486 D9 -1.01977 -0.00002 0.00000 0.00301 0.00301 -1.01677 D10 -1.06702 0.00002 0.00000 0.00033 0.00033 -1.06668 D11 1.02314 0.00004 0.00000 0.00052 0.00052 1.02367 D12 3.13146 0.00001 0.00000 0.00030 0.00030 3.13176 D13 0.73304 -0.01255 0.00000 0.00000 0.00000 0.73304 D14 -2.54667 -0.00498 0.00000 0.03897 0.03895 -2.50772 D15 2.98829 0.00829 0.00000 0.04305 0.04309 3.03138 Item Value Threshold Converged? Maximum Force 0.002098 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.169510 0.001800 NO RMS Displacement 0.051532 0.001200 NO Predicted change in Energy=-1.038282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014820 -0.124996 0.050982 2 8 0 0.006141 0.349135 1.426417 3 6 0 1.212100 0.379414 2.033078 4 8 0 2.235163 0.753705 1.519544 5 6 0 -1.431648 0.006945 -0.458576 6 1 0 -1.485765 -0.359931 -1.486000 7 1 0 -2.124345 -0.574004 0.152235 8 1 0 -1.751631 1.050159 -0.449715 9 1 0 0.687837 0.463642 -0.539276 10 1 0 0.317006 -1.165991 0.057499 11 6 0 1.111511 0.027604 3.435341 12 6 0 1.080241 -0.271888 4.595771 13 1 0 1.053195 -0.533793 5.626459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455012 0.000000 3 C 2.385051 1.350293 0.000000 4 O 2.826873 2.267352 1.204354 0.000000 5 C 1.511443 2.395314 3.651914 4.232743 0.000000 6 H 2.140371 3.348243 4.495444 4.911088 1.092304 7 H 2.159156 2.648527 3.946954 4.757904 1.091063 8 H 2.155968 2.664783 3.924011 4.456500 1.091222 9 H 1.090241 2.083691 2.626586 2.591735 2.169632 10 H 1.092621 2.065474 2.663154 3.082553 2.167926 11 C 3.570125 2.315383 1.449217 2.336684 4.650878 12 C 4.677162 3.403552 2.647447 3.442217 5.650996 13 H 5.691547 4.417719 3.711008 4.463345 6.595035 6 7 8 9 10 6 H 0.000000 7 H 1.771278 0.000000 8 H 1.770007 1.771769 0.000000 9 H 2.509802 3.076242 2.510583 0.000000 10 H 2.506413 2.513885 3.073735 1.774643 0.000000 11 C 5.578137 4.648814 4.933240 4.020846 3.669567 12 C 6.601521 5.486862 5.935001 5.202278 4.688056 13 H 7.554046 6.329732 6.877197 6.256568 5.652872 11 12 13 11 C 0.000000 12 C 1.198863 0.000000 13 H 2.262646 1.063787 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0337554 1.4988244 1.2418824 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7595716373 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.70D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.009348 0.030150 0.002898 Rot= 0.999898 -0.005277 -0.000620 -0.013292 Ang= -1.64 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) = -344.627697231 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0039 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 6 0.000940009 0.006456763 -0.002234531 2 8 -0.000714201 -0.014225532 0.001815565 3 6 -0.001723809 0.016423872 0.003678444 4 8 0.001560938 -0.008735672 -0.003109829 5 6 0.000017161 0.000098752 -0.000093829 6 1 -0.000022368 -0.000026784 0.000008404 7 1 0.000008453 -0.000027234 0.000016876 8 1 0.000009654 -0.000015900 -0.000000221 9 1 0.000038044 0.000058509 0.000024369 10 1 -0.000007567 0.000036367 -0.000018670 11 6 -0.000113070 -0.000051606 -0.000087394 12 6 0.000002092 0.000012273 0.000000304 13 1 0.000004664 -0.000003808 0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.016423872 RMS 0.004014258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011251380 RMS 0.002045251 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 8 out of 61 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-04 DEPred=-1.04D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 4.7612D-01 4.5156D-01 Trust test= 1.02D+00 RLast= 1.51D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00288 0.01950 0.03747 0.04382 Eigenvalues --- 0.04915 0.05676 0.05725 0.05812 0.06196 Eigenvalues --- 0.07722 0.11269 0.13927 0.15908 0.16023 Eigenvalues --- 0.16249 0.21605 0.22220 0.25503 0.28692 Eigenvalues --- 0.31562 0.34030 0.34578 0.34626 0.34689 Eigenvalues --- 0.34755 0.38031 0.38583 0.39711 0.51496 Eigenvalues --- 0.99523 1.058481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.50837244D-06 EMin= 1.15780828D-03 Quartic linear search produced a step of 0.04753. Iteration 1 RMS(Cart)= 0.00966304 RMS(Int)= 0.00003238 Iteration 2 RMS(Cart)= 0.00005375 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74957 0.00001 -0.00001 -0.00006 -0.00007 2.74951 R2 2.85621 0.00001 -0.00001 0.00010 0.00010 2.85631 R3 2.06026 0.00004 -0.00001 0.00004 0.00002 2.06028 R4 2.06476 -0.00004 0.00004 -0.00006 -0.00002 2.06473 R5 2.55168 0.00015 0.00018 0.00048 0.00066 2.55234 R6 2.27590 -0.00006 -0.00005 -0.00010 -0.00015 2.27575 R7 2.73862 -0.00007 -0.00001 -0.00019 -0.00020 2.73843 R8 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06416 R9 2.06181 0.00002 -0.00001 0.00007 0.00007 2.06188 R10 2.06211 -0.00002 -0.00000 -0.00005 -0.00006 2.06205 R11 2.26552 -0.00000 0.00001 -0.00001 -0.00000 2.26552 R12 2.01027 0.00000 -0.00000 0.00001 0.00001 2.01027 A1 1.87943 0.00009 0.00008 0.00058 0.00066 1.88009 A2 1.90347 -0.00007 0.00003 -0.00055 -0.00052 1.90295 A3 1.87596 -0.00001 -0.00013 -0.00023 -0.00037 1.87559 A4 1.95465 -0.00001 -0.00003 -0.00006 -0.00009 1.95456 A5 1.94966 -0.00001 -0.00015 -0.00005 -0.00021 1.94946 A6 1.89853 0.00001 0.00020 0.00028 0.00049 1.89902 A7 2.03184 -0.00015 0.00016 -0.00032 -0.00016 2.03168 A8 2.18226 -0.00011 0.00003 -0.00053 -0.00051 2.18175 A9 1.94689 -0.00019 0.00003 -0.00039 -0.00037 1.94652 A10 2.14956 0.00075 0.00014 0.00084 0.00097 2.15053 A11 1.91159 0.00003 0.00001 0.00018 0.00019 1.91178 A12 1.93898 -0.00004 -0.00000 -0.00030 -0.00030 1.93868 A13 1.93435 0.00000 -0.00003 0.00010 0.00007 1.93442 A14 1.89261 -0.00001 0.00000 -0.00026 -0.00026 1.89235 A15 1.89042 0.00000 0.00001 0.00018 0.00019 1.89060 A16 1.89475 0.00002 0.00001 0.00011 0.00011 1.89487 A17 3.17912 0.00003 -0.00013 0.00038 0.00025 3.17937 A18 3.14365 0.00001 0.00003 -0.00008 -0.00005 3.14360 A19 3.11259 0.00000 0.00011 -0.00026 -0.00015 3.11244 A20 3.14646 -0.00001 0.00002 -0.00005 -0.00003 3.14642 D1 -3.07853 0.00004 0.00371 0.01319 0.01690 -3.06163 D2 -0.95382 0.00003 0.00374 0.01315 0.01689 -0.93692 D3 1.10164 -0.00000 0.00392 0.01307 0.01699 1.11863 D4 -3.12263 -0.00001 0.00022 0.00200 0.00222 -3.12041 D5 -1.03228 -0.00003 0.00023 0.00161 0.00183 -1.03044 D6 1.07582 -0.00003 0.00022 0.00161 0.00182 1.07764 D7 1.06797 0.00003 0.00014 0.00234 0.00249 1.07046 D8 -3.12486 0.00001 0.00015 0.00194 0.00210 -3.12277 D9 -1.01677 0.00001 0.00014 0.00194 0.00209 -1.01468 D10 -1.06668 0.00003 0.00002 0.00205 0.00207 -1.06462 D11 1.02367 0.00001 0.00002 0.00165 0.00168 1.02535 D12 3.13176 0.00001 0.00001 0.00165 0.00167 3.13343 D13 0.73304 -0.01125 0.00000 0.00000 0.00000 0.73304 D14 -2.50772 -0.00616 0.00185 -0.00084 0.00101 -2.50671 D15 3.03138 0.00561 0.00205 -0.00102 0.00103 3.03241 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.030401 0.001800 NO RMS Displacement 0.009664 0.001200 NO Predicted change in Energy=-1.015116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016742 -0.130883 0.053888 2 8 0 0.001082 0.342149 1.429709 3 6 0 1.207857 0.384349 2.034810 4 8 0 2.225868 0.769793 1.519676 5 6 0 -1.430421 0.008948 -0.462417 6 1 0 -1.482251 -0.359104 -1.489540 7 1 0 -2.129185 -0.567260 0.146032 8 1 0 -1.744255 1.054017 -0.456238 9 1 0 0.691793 0.454555 -0.532536 10 1 0 0.309205 -1.173713 0.061452 11 6 0 1.112636 0.028833 3.436406 12 6 0 1.086130 -0.273572 4.596199 13 1 0 1.063269 -0.538111 5.626319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454978 0.000000 3 C 2.385196 1.350642 0.000000 4 O 2.826491 2.267299 1.204274 0.000000 5 C 1.511493 2.395906 3.652066 4.228005 0.000000 6 H 2.140554 3.348739 4.495604 4.907131 1.092306 7 H 2.159012 2.648186 3.950810 4.758266 1.091099 8 H 2.156041 2.666412 3.920299 4.443748 1.091191 9 H 1.090254 2.083296 2.619641 2.581537 2.169626 10 H 1.092609 2.065165 2.670071 3.094710 2.167815 11 C 3.569654 2.315287 1.449113 2.337127 4.654928 12 C 4.676460 3.403395 2.647336 3.442762 5.657070 13 H 5.690716 4.417537 3.710899 4.463941 6.602308 6 7 8 9 10 6 H 0.000000 7 H 1.771143 0.000000 8 H 1.770104 1.771846 0.000000 9 H 2.510850 3.076114 2.509881 0.000000 10 H 2.505689 2.514097 3.073675 1.774952 0.000000 11 C 5.581119 4.657392 4.936143 4.013833 3.671776 12 C 6.606067 5.498045 5.941439 5.195152 4.688049 13 H 7.559575 6.342410 6.885823 6.249391 5.651580 11 12 13 11 C 0.000000 12 C 1.198862 0.000000 13 H 2.262649 1.063791 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0527637 1.4969104 1.2417536 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7551392946 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.70D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.002786 0.003442 0.001042 Rot= 0.999996 -0.000939 -0.000150 -0.002492 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) = -344.627698393 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0039 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 6 0.000894526 0.006554839 -0.002291390 2 8 -0.000494141 -0.014172545 0.001856389 3 6 -0.002147154 0.016215400 0.003463859 4 8 0.001747926 -0.008640865 -0.002985345 5 6 0.000014178 0.000041430 -0.000017182 6 1 -0.000001879 -0.000013632 0.000007695 7 1 -0.000003400 -0.000009119 0.000005107 8 1 0.000001524 -0.000005999 0.000000499 9 1 0.000010209 0.000016486 0.000008295 10 1 0.000004072 0.000011697 -0.000001771 11 6 -0.000024464 -0.000008670 -0.000045096 12 6 -0.000000713 0.000013537 0.000000004 13 1 -0.000000684 -0.000002559 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.016215400 RMS 0.003986368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011181022 RMS 0.002031804 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 8 out of 61 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-06 DEPred=-1.02D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 7.5944D-01 9.0080D-02 Trust test= 1.15D+00 RLast= 3.00D-02 DXMaxT set to 4.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00110 0.00288 0.01949 0.03753 0.04478 Eigenvalues --- 0.04969 0.05678 0.05698 0.05809 0.06137 Eigenvalues --- 0.07732 0.11273 0.13932 0.15908 0.16016 Eigenvalues --- 0.16240 0.20310 0.22086 0.25519 0.27397 Eigenvalues --- 0.31486 0.33889 0.34580 0.34619 0.34690 Eigenvalues --- 0.34744 0.38030 0.38482 0.39720 0.51461 Eigenvalues --- 0.99520 1.058491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.08876871D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18642 -0.18642 Iteration 1 RMS(Cart)= 0.00167616 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74951 0.00001 -0.00001 0.00006 0.00004 2.74955 R2 2.85631 -0.00001 0.00002 -0.00003 -0.00001 2.85629 R3 2.06028 0.00001 0.00000 0.00001 0.00002 2.06030 R4 2.06473 -0.00001 -0.00000 -0.00002 -0.00003 2.06471 R5 2.55234 0.00005 0.00012 0.00008 0.00021 2.55255 R6 2.27575 -0.00001 -0.00003 -0.00000 -0.00003 2.27572 R7 2.73843 -0.00004 -0.00004 -0.00010 -0.00014 2.73829 R8 2.06416 -0.00000 0.00000 -0.00001 -0.00001 2.06415 R9 2.06188 0.00001 0.00001 0.00003 0.00004 2.06192 R10 2.06205 -0.00001 -0.00001 -0.00001 -0.00003 2.06203 R11 2.26552 -0.00000 -0.00000 -0.00000 -0.00000 2.26552 R12 2.01027 -0.00000 0.00000 -0.00000 -0.00000 2.01027 A1 1.88009 0.00001 0.00012 -0.00001 0.00011 1.88020 A2 1.90295 -0.00002 -0.00010 -0.00009 -0.00019 1.90276 A3 1.87559 -0.00000 -0.00007 -0.00001 -0.00008 1.87552 A4 1.95456 0.00000 -0.00002 0.00002 0.00000 1.95457 A5 1.94946 0.00001 -0.00004 0.00008 0.00004 1.94950 A6 1.89902 -0.00000 0.00009 0.00001 0.00010 1.89912 A7 2.03168 -0.00004 -0.00003 -0.00010 -0.00013 2.03155 A8 2.18175 0.00005 -0.00009 -0.00006 -0.00016 2.18159 A9 1.94652 -0.00016 -0.00007 -0.00006 -0.00013 1.94639 A10 2.15053 0.00056 0.00018 0.00011 0.00029 2.15081 A11 1.91178 -0.00000 0.00004 -0.00005 -0.00001 1.91176 A12 1.93868 -0.00001 -0.00006 -0.00004 -0.00010 1.93858 A13 1.93442 0.00000 0.00001 0.00007 0.00008 1.93450 A14 1.89235 -0.00000 -0.00005 -0.00007 -0.00012 1.89223 A15 1.89060 0.00000 0.00003 0.00007 0.00011 1.89071 A16 1.89487 0.00000 0.00002 0.00001 0.00004 1.89491 A17 3.17937 0.00000 0.00005 0.00001 0.00005 3.17943 A18 3.14360 -0.00000 -0.00001 -0.00008 -0.00009 3.14351 A19 3.11244 0.00001 -0.00003 0.00029 0.00026 3.11270 A20 3.14642 -0.00000 -0.00001 -0.00013 -0.00013 3.14629 D1 -3.06163 0.00001 0.00315 -0.00018 0.00297 -3.05865 D2 -0.93692 0.00001 0.00315 -0.00022 0.00293 -0.93399 D3 1.11863 -0.00000 0.00317 -0.00026 0.00291 1.12154 D4 -3.12041 0.00000 0.00041 0.00065 0.00107 -3.11934 D5 -1.03044 -0.00001 0.00034 0.00051 0.00086 -1.02959 D6 1.07764 -0.00001 0.00034 0.00055 0.00089 1.07853 D7 1.07046 0.00001 0.00046 0.00077 0.00123 1.07168 D8 -3.12277 0.00000 0.00039 0.00062 0.00102 -3.12175 D9 -1.01468 0.00001 0.00039 0.00066 0.00105 -1.01363 D10 -1.06462 0.00001 0.00039 0.00068 0.00107 -1.06355 D11 1.02535 -0.00000 0.00031 0.00054 0.00086 1.02620 D12 3.13343 0.00000 0.00031 0.00058 0.00089 3.13432 D13 0.73304 -0.01118 0.00000 0.00000 -0.00000 0.73304 D14 -2.50671 -0.00617 0.00019 -0.00022 -0.00003 -2.50674 D15 3.03241 0.00553 0.00019 -0.00025 -0.00006 3.03235 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005300 0.001800 NO RMS Displacement 0.001677 0.001200 NO Predicted change in Energy=-8.728500D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017077 -0.131840 0.054374 2 8 0 0.000147 0.340754 1.430377 3 6 0 1.207149 0.385015 2.035120 4 8 0 2.224142 0.772597 1.519615 5 6 0 -1.430196 0.009337 -0.463077 6 1 0 -1.481699 -0.359383 -1.489973 7 1 0 -2.130010 -0.565806 0.145207 8 1 0 -1.742907 1.054733 -0.457738 9 1 0 0.692431 0.453297 -0.531190 10 1 0 0.308017 -1.174922 0.061926 11 6 0 1.112903 0.028840 3.436539 12 6 0 1.087160 -0.273854 4.596271 13 1 0 1.064926 -0.538769 5.626308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455000 0.000000 3 C 2.385210 1.350751 0.000000 4 O 2.826305 2.267290 1.204259 0.000000 5 C 1.511485 2.396014 3.652083 4.227034 0.000000 6 H 2.140537 3.348806 4.495588 4.906348 1.092302 7 H 2.158950 2.647845 3.951261 4.758042 1.091118 8 H 2.156084 2.667017 3.919910 4.441509 1.091178 9 H 1.090263 2.083187 2.618310 2.579514 2.169627 10 H 1.092595 2.065118 2.671205 3.096647 2.167828 11 C 3.569554 2.315211 1.449040 2.337226 4.655613 12 C 4.676360 3.403267 2.647263 3.442906 5.658116 13 H 5.690587 4.417370 3.710827 4.464123 6.603534 6 7 8 9 10 6 H 0.000000 7 H 1.771082 0.000000 8 H 1.770158 1.771874 0.000000 9 H 2.511285 3.076079 2.509579 0.000000 10 H 2.505310 2.514346 3.073711 1.775010 0.000000 11 C 5.581504 4.658643 4.936952 4.012460 3.672178 12 C 6.606718 5.499763 5.942847 5.193787 4.688206 13 H 7.560353 6.344353 6.887583 6.248019 5.651544 11 12 13 11 C 0.000000 12 C 1.198860 0.000000 13 H 2.262647 1.063791 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0562714 1.4966059 1.2417480 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7556636262 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.70D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000534 0.000562 0.000177 Rot= 1.000000 -0.000174 -0.000032 -0.000438 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) = -344.627698487 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0039 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 6 0.000895631 0.006600300 -0.002283256 2 8 -0.000429587 -0.014176683 0.001858012 3 6 -0.002262340 0.016210842 0.003389534 4 8 0.001792157 -0.008635166 -0.002954935 5 6 0.000005499 0.000006256 0.000000275 6 1 -0.000000535 -0.000003291 0.000000494 7 1 -0.000001749 -0.000000707 -0.000000127 8 1 0.000000618 -0.000001606 0.000000624 9 1 0.000001306 0.000000355 -0.000000211 10 1 0.000001426 0.000000165 -0.000000688 11 6 -0.000000038 -0.000005566 -0.000010805 12 6 -0.000001781 0.000005674 0.000001253 13 1 -0.000000607 -0.000000574 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.016210842 RMS 0.003987489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011173306 RMS 0.002030403 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 8 out of 61 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= -9.33D-08 DEPred=-8.73D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.94D-03 DXMaxT set to 4.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00117 0.00280 0.01938 0.03740 0.04367 Eigenvalues --- 0.04878 0.05651 0.05680 0.05808 0.06163 Eigenvalues --- 0.07718 0.11272 0.13933 0.15913 0.16022 Eigenvalues --- 0.16261 0.19045 0.22027 0.25502 0.26805 Eigenvalues --- 0.31391 0.33836 0.34582 0.34608 0.34691 Eigenvalues --- 0.34737 0.38014 0.38184 0.39747 0.51445 Eigenvalues --- 0.99548 1.058451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.96337817D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29234 -0.35612 0.06377 Iteration 1 RMS(Cart)= 0.00016699 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74955 0.00000 0.00002 0.00001 0.00002 2.74958 R2 2.85629 -0.00000 -0.00001 -0.00000 -0.00001 2.85628 R3 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 R4 2.06471 0.00000 -0.00001 0.00000 -0.00000 2.06470 R5 2.55255 0.00002 0.00002 0.00003 0.00005 2.55260 R6 2.27572 -0.00000 0.00000 -0.00000 -0.00000 2.27572 R7 2.73829 -0.00001 -0.00003 -0.00001 -0.00004 2.73825 R8 2.06415 0.00000 -0.00000 0.00001 0.00000 2.06415 R9 2.06192 0.00000 0.00001 -0.00000 0.00001 2.06192 R10 2.06203 -0.00000 -0.00000 -0.00000 -0.00001 2.06202 R11 2.26552 -0.00000 -0.00000 0.00000 -0.00000 2.26552 R12 2.01027 -0.00000 -0.00000 0.00000 -0.00000 2.01027 A1 1.88020 -0.00000 -0.00001 0.00001 -0.00000 1.88019 A2 1.90276 0.00000 -0.00002 0.00002 -0.00001 1.90275 A3 1.87552 -0.00000 0.00000 0.00001 0.00001 1.87552 A4 1.95457 0.00000 0.00001 0.00000 0.00001 1.95457 A5 1.94950 0.00000 0.00003 -0.00002 0.00001 1.94951 A6 1.89912 -0.00000 -0.00000 -0.00001 -0.00001 1.89910 A7 2.03155 -0.00000 -0.00003 -0.00001 -0.00004 2.03151 A8 2.18159 0.00009 -0.00001 -0.00002 -0.00003 2.18156 A9 1.94639 -0.00015 -0.00001 -0.00000 -0.00002 1.94637 A10 2.15081 0.00050 0.00002 0.00003 0.00005 2.15086 A11 1.91176 -0.00000 -0.00002 0.00001 -0.00000 1.91176 A12 1.93858 0.00000 -0.00001 0.00000 -0.00001 1.93857 A13 1.93450 0.00000 0.00002 -0.00001 0.00001 1.93451 A14 1.89223 -0.00000 -0.00002 -0.00001 -0.00003 1.89220 A15 1.89071 0.00000 0.00002 0.00001 0.00002 1.89074 A16 1.89491 -0.00000 0.00000 -0.00001 -0.00000 1.89490 A17 3.17943 0.00000 -0.00000 0.00001 0.00001 3.17944 A18 3.14351 -0.00000 -0.00002 -0.00000 -0.00002 3.14349 A19 3.11270 0.00001 0.00009 0.00015 0.00023 3.11294 A20 3.14629 -0.00000 -0.00004 -0.00005 -0.00009 3.14620 D1 -3.05865 -0.00000 -0.00021 -0.00001 -0.00022 -3.05887 D2 -0.93399 0.00000 -0.00022 0.00000 -0.00022 -0.93421 D3 1.12154 -0.00000 -0.00023 0.00000 -0.00023 1.12130 D4 -3.11934 0.00000 0.00017 0.00001 0.00018 -3.11916 D5 -1.02959 0.00000 0.00013 0.00001 0.00014 -1.02945 D6 1.07853 0.00000 0.00014 -0.00000 0.00014 1.07868 D7 1.07168 0.00000 0.00020 -0.00002 0.00018 1.07187 D8 -3.12175 -0.00000 0.00016 -0.00002 0.00015 -3.12161 D9 -1.01363 -0.00000 0.00017 -0.00003 0.00015 -1.01348 D10 -1.06355 0.00000 0.00018 0.00001 0.00019 -1.06336 D11 1.02620 -0.00000 0.00014 0.00001 0.00015 1.02635 D12 3.13432 -0.00000 0.00015 -0.00000 0.00015 3.13448 D13 0.73304 -0.01117 -0.00000 0.00000 0.00000 0.73304 D14 -2.50674 -0.00617 -0.00007 0.00003 -0.00004 -2.50678 D15 3.03235 0.00553 -0.00008 0.00004 -0.00005 3.03230 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-6.228470D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.455 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5115 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3508 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2043 -DE/DX = 0.0 ! ! R7 R(3,11) 1.449 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1989 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.7274 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.0201 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.4592 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.9884 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.6981 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8114 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3992 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.9961 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 111.5198 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.2324 -DE/DX = 0.0005 ! ! A11 A(1,5,6) 109.536 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.0724 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8388 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.417 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.3298 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5701 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.1677 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.1099 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.3448 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2693 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -175.2478 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -53.5136 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 64.2592 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -178.725 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -58.9911 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.7954 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.403 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -178.8632 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.0767 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.9369 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.797 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.5835 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 41.9999 -DE/DX = -0.0112 ! ! D14 D(1,2,3,11) -143.6256 -DE/DX = -0.0062 ! ! D15 D(2,3,4,11) 173.741 -DE/DX = 0.0055 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02676449 RMS(Int)= 0.00911074 Iteration 2 RMS(Cart)= 0.00048283 RMS(Int)= 0.00910472 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00910472 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00910472 Iteration 1 RMS(Cart)= 0.00949098 RMS(Int)= 0.00322987 Iteration 2 RMS(Cart)= 0.00336726 RMS(Int)= 0.00357985 Iteration 3 RMS(Cart)= 0.00119356 RMS(Int)= 0.00384817 Iteration 4 RMS(Cart)= 0.00042293 RMS(Int)= 0.00395714 Iteration 5 RMS(Cart)= 0.00014985 RMS(Int)= 0.00399731 Iteration 6 RMS(Cart)= 0.00005309 RMS(Int)= 0.00401172 Iteration 7 RMS(Cart)= 0.00001881 RMS(Int)= 0.00401685 Iteration 8 RMS(Cart)= 0.00000666 RMS(Int)= 0.00401867 Iteration 9 RMS(Cart)= 0.00000236 RMS(Int)= 0.00401932 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00401955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019880 -0.144402 0.063588 2 8 0 0.002472 0.371770 1.423831 3 6 0 1.208014 0.409800 2.031960 4 8 0 2.214036 0.854593 1.541492 5 6 0 -1.427871 0.009759 -0.464027 6 1 0 -1.483579 -0.390822 -1.478732 7 1 0 -2.141865 -0.530582 0.159584 8 1 0 -1.718378 1.061182 -0.493682 9 1 0 0.703928 0.406569 -0.537501 10 1 0 0.283065 -1.193351 0.105960 11 6 0 1.115144 0.026609 3.426323 12 6 0 1.090561 -0.298244 4.580084 13 1 0 1.069338 -0.582882 5.604880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455058 0.000000 3 C 2.385236 1.350777 0.000000 4 O 2.858770 2.266710 1.204358 0.000000 5 C 1.511484 2.396026 3.652105 4.242562 0.000000 6 H 2.140536 3.348846 4.495624 4.934082 1.092335 7 H 2.158975 2.647781 3.951177 4.775170 1.091167 8 H 2.156126 2.667110 3.920069 4.432662 1.091222 9 H 1.090310 2.083285 2.618443 2.608325 2.169660 10 H 1.092642 2.065217 2.671161 3.159664 2.167870 11 C 3.553239 2.316711 1.449037 2.333605 4.647799 12 C 4.653545 3.405112 2.647274 3.438644 5.646275 13 H 5.664324 4.419358 3.710850 4.459573 6.589302 6 7 8 9 10 6 H 0.000000 7 H 1.771145 0.000000 8 H 1.770246 1.771951 0.000000 9 H 2.511362 3.076154 2.509583 0.000000 10 H 2.505262 2.514444 3.073803 1.775081 0.000000 11 C 5.566613 4.646521 4.946275 4.003170 3.633933 12 C 6.583618 5.481184 5.956617 5.180340 4.633687 13 H 7.532054 6.321851 6.904112 6.232285 5.588293 11 12 13 11 C 0.000000 12 C 1.198873 0.000000 13 H 2.262672 1.063802 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9866537 1.4996853 1.2446994 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6837367955 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.75D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.006025 0.039868 -0.003335 Rot= 0.999938 -0.005244 0.000227 -0.009843 Ang= -1.28 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) = -344.625769201 A.U. after 12 cycles NFock= 12 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 6 0.000790775 0.006397689 -0.002374580 2 8 -0.000957065 -0.015800833 0.000670130 3 6 -0.002399835 0.021928603 0.006732109 4 8 0.002265197 -0.010666482 -0.004452323 5 6 0.000072748 -0.000041760 -0.000207155 6 1 -0.000036271 0.000003843 -0.000000895 7 1 0.000082832 0.000001599 0.000008413 8 1 0.000061967 -0.000029449 0.000026390 9 1 0.000037156 0.000225158 -0.000064255 10 1 -0.000220337 -0.000143129 -0.000084871 11 6 0.000372641 -0.001841045 -0.000514979 12 6 -0.000044955 -0.000127890 0.000246891 13 1 -0.000024853 0.000093697 0.000015125 ------------------------------------------------------------------- Cartesian Forces: Max 0.021928603 RMS 0.004994809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012566988 RMS 0.002336850 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00117 0.00280 0.01938 0.03740 0.04369 Eigenvalues --- 0.04882 0.05651 0.05680 0.05808 0.06163 Eigenvalues --- 0.07718 0.11272 0.13932 0.15913 0.16021 Eigenvalues --- 0.16261 0.19001 0.22024 0.25501 0.26792 Eigenvalues --- 0.31391 0.33836 0.34582 0.34608 0.34691 Eigenvalues --- 0.34737 0.38014 0.38182 0.39748 0.51438 Eigenvalues --- 0.99547 1.058451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.24115752D-04 EMin= 1.17389736D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04789762 RMS(Int)= 0.00070919 Iteration 2 RMS(Cart)= 0.00143253 RMS(Int)= 0.00006895 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00006895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006895 Iteration 1 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74966 0.00023 0.00000 0.00005 0.00005 2.74971 R2 2.85629 -0.00012 0.00000 -0.00025 -0.00025 2.85604 R3 2.06039 0.00017 0.00000 0.00018 0.00018 2.06057 R4 2.06479 0.00007 0.00000 0.00056 0.00056 2.06536 R5 2.55260 0.00133 0.00000 0.00474 0.00474 2.55734 R6 2.27591 -0.00023 0.00000 -0.00120 -0.00120 2.27471 R7 2.73828 0.00023 0.00000 -0.00061 -0.00061 2.73767 R8 2.06421 0.00000 0.00000 0.00002 0.00002 2.06423 R9 2.06201 -0.00005 0.00000 -0.00005 -0.00005 2.06196 R10 2.06211 -0.00005 0.00000 -0.00021 -0.00021 2.06190 R11 2.26554 0.00026 0.00000 0.00026 0.00026 2.26581 R12 2.01030 -0.00001 0.00000 -0.00001 -0.00001 2.01028 A1 1.88016 0.00024 0.00000 0.00198 0.00198 1.88214 A2 1.90278 -0.00012 0.00000 -0.00075 -0.00075 1.90203 A3 1.87554 0.00008 0.00000 -0.00159 -0.00159 1.87394 A4 1.95456 -0.00013 0.00000 -0.00107 -0.00107 1.95349 A5 1.94951 -0.00023 0.00000 -0.00233 -0.00233 1.94718 A6 1.89911 0.00018 0.00000 0.00370 0.00370 1.90281 A7 2.03149 0.00045 0.00000 0.00187 0.00187 2.03336 A8 2.18042 -0.00002 0.00000 -0.00093 -0.00120 2.17922 A9 1.94827 -0.00024 0.00000 0.00173 0.00145 1.94972 A10 2.14490 0.00128 0.00000 0.00479 0.00452 2.14942 A11 1.91173 0.00009 0.00000 0.00048 0.00048 1.91221 A12 1.93856 -0.00010 0.00000 -0.00073 -0.00073 1.93784 A13 1.93452 -0.00008 0.00000 -0.00029 -0.00029 1.93422 A14 1.89223 0.00001 0.00000 -0.00042 -0.00042 1.89181 A15 1.89075 0.00001 0.00000 0.00070 0.00070 1.89145 A16 1.89491 0.00007 0.00000 0.00029 0.00029 1.89520 A17 3.17944 -0.00007 0.00000 -0.00343 -0.00343 3.17601 A18 3.14349 0.00003 0.00000 0.00051 0.00051 3.14400 A19 3.11294 0.00026 0.00000 0.00483 0.00483 3.11777 A20 3.14620 0.00013 0.00000 -0.00071 -0.00071 3.14550 D1 -3.05887 0.00009 0.00000 0.06551 0.06551 -2.99336 D2 -0.93422 0.00000 0.00000 0.06497 0.06497 -0.86925 D3 1.12131 0.00019 0.00000 0.06807 0.06807 1.18938 D4 -3.11916 -0.00006 0.00000 0.00557 0.00558 -3.11358 D5 -1.02945 -0.00005 0.00000 0.00491 0.00491 -1.02454 D6 1.07868 -0.00008 0.00000 0.00459 0.00459 1.08327 D7 1.07187 0.00002 0.00000 0.00586 0.00586 1.07773 D8 -3.12161 0.00002 0.00000 0.00519 0.00519 -3.11641 D9 -1.01348 -0.00001 0.00000 0.00487 0.00487 -1.00861 D10 -1.06336 0.00005 0.00000 0.00353 0.00353 -1.05984 D11 1.02635 0.00006 0.00000 0.00286 0.00286 1.02921 D12 3.13448 0.00003 0.00000 0.00254 0.00254 3.13702 D13 0.83776 -0.01257 0.00000 0.00000 0.00000 0.83776 D14 -2.44916 -0.00484 0.00000 0.04246 0.04243 -2.40674 D15 2.98057 0.00843 0.00000 0.04673 0.04678 3.02736 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.137483 0.001800 NO RMS Displacement 0.048211 0.001200 NO Predicted change in Energy=-1.143963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029100 -0.167970 0.081910 2 8 0 -0.019958 0.367490 1.434859 3 6 0 1.186595 0.455386 2.041398 4 8 0 2.174940 0.927346 1.542018 5 6 0 -1.420331 0.015651 -0.479294 6 1 0 -1.466563 -0.403735 -1.486864 7 1 0 -2.162204 -0.491899 0.139256 8 1 0 -1.679473 1.074072 -0.535118 9 1 0 0.721602 0.354852 -0.511460 10 1 0 0.241365 -1.224883 0.147477 11 6 0 1.122045 0.035363 3.426384 12 6 0 1.115374 -0.316449 4.572602 13 1 0 1.110694 -0.625222 5.590591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455085 0.000000 3 C 2.388741 1.353287 0.000000 4 O 2.861718 2.267708 1.203724 0.000000 5 C 1.511354 2.397669 3.652851 4.224082 0.000000 6 H 2.140779 3.350211 4.497329 4.920005 1.092346 7 H 2.158321 2.646951 3.966099 4.774182 1.091140 8 H 2.155718 2.670965 3.903274 4.380927 1.091112 9 H 1.090406 2.082842 2.596808 2.580061 2.168864 10 H 1.092939 2.064290 2.702536 3.211782 2.166334 11 C 3.542879 2.319623 1.448714 2.335606 4.660299 12 C 4.636614 3.406198 2.647225 3.442986 5.662309 13 H 5.643915 4.419724 3.710828 4.464754 6.607595 6 7 8 9 10 6 H 0.000000 7 H 1.770863 0.000000 8 H 1.770611 1.772026 0.000000 9 H 2.512953 3.075184 2.506590 0.000000 10 H 2.502473 2.512862 3.072580 1.777749 0.000000 11 C 5.570790 4.676484 4.961947 3.971026 3.621470 12 C 6.587196 5.516145 5.986111 5.143287 4.601182 13 H 7.535361 6.359771 6.942402 6.192493 5.544620 11 12 13 11 C 0.000000 12 C 1.199013 0.000000 13 H 2.262806 1.063796 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0192896 1.4952400 1.2464313 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6397834740 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.76D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.011561 0.028104 0.002347 Rot= 0.999922 -0.004744 -0.000744 -0.011525 Ang= -1.43 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) = -344.625883335 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0039 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 6 0.000776249 0.006405680 -0.002341779 2 8 0.000107113 -0.013841035 0.002044146 3 6 -0.003010481 0.015713413 0.003848868 4 8 0.002223517 -0.008343769 -0.003439852 5 6 -0.000032729 0.000003035 -0.000068198 6 1 -0.000000170 0.000008772 -0.000003141 7 1 0.000003654 -0.000001965 0.000006791 8 1 -0.000003679 0.000007266 -0.000007068 9 1 0.000026292 0.000033816 0.000004738 10 1 0.000013024 0.000033176 -0.000029631 11 6 -0.000127905 0.000017658 0.000009552 12 6 0.000018361 -0.000039528 -0.000030436 13 1 0.000006755 0.000003483 0.000006010 ------------------------------------------------------------------- Cartesian Forces: Max 0.015713413 RMS 0.003922638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011154390 RMS 0.002026777 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 9 out of 61 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-04 DEPred=-1.14D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 7.5944D-01 3.9619D-01 Trust test= 9.98D-01 RLast= 1.32D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00280 0.01940 0.03733 0.04270 Eigenvalues --- 0.04898 0.05653 0.05685 0.05811 0.06155 Eigenvalues --- 0.07714 0.11285 0.13932 0.15913 0.16022 Eigenvalues --- 0.16261 0.19045 0.22040 0.25495 0.26807 Eigenvalues --- 0.31400 0.33835 0.34582 0.34609 0.34691 Eigenvalues --- 0.34737 0.38014 0.38185 0.39761 0.51631 Eigenvalues --- 0.99549 1.058491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.69748849D-07 EMin= 1.19535422D-03 Quartic linear search produced a step of 0.01791. Iteration 1 RMS(Cart)= 0.00222005 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74971 -0.00013 0.00000 -0.00035 -0.00035 2.74936 R2 2.85604 0.00006 -0.00000 0.00020 0.00020 2.85624 R3 2.06057 0.00003 0.00000 0.00009 0.00009 2.06066 R4 2.06536 -0.00003 0.00001 -0.00009 -0.00008 2.06528 R5 2.55734 -0.00014 0.00008 -0.00009 -0.00001 2.55734 R6 2.27471 -0.00002 -0.00002 -0.00004 -0.00006 2.27465 R7 2.73767 -0.00000 -0.00001 -0.00004 -0.00005 2.73763 R8 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06424 R9 2.06196 0.00000 -0.00000 0.00001 0.00001 2.06197 R10 2.06190 0.00001 -0.00000 0.00002 0.00002 2.06192 R11 2.26581 -0.00001 0.00000 -0.00002 -0.00001 2.26580 R12 2.01028 0.00000 -0.00000 0.00001 0.00001 2.01030 A1 1.88214 0.00009 0.00004 0.00053 0.00056 1.88270 A2 1.90203 -0.00006 -0.00001 -0.00043 -0.00045 1.90158 A3 1.87394 -0.00001 -0.00003 0.00017 0.00015 1.87409 A4 1.95349 -0.00002 -0.00002 -0.00030 -0.00032 1.95318 A5 1.94718 -0.00000 -0.00004 0.00018 0.00013 1.94732 A6 1.90281 0.00000 0.00007 -0.00014 -0.00007 1.90274 A7 2.03336 -0.00006 0.00003 -0.00011 -0.00008 2.03328 A8 2.17922 0.00001 -0.00002 -0.00025 -0.00028 2.17894 A9 1.94972 -0.00023 0.00003 -0.00038 -0.00036 1.94937 A10 2.14942 0.00068 0.00008 0.00063 0.00071 2.15013 A11 1.91221 0.00000 0.00001 0.00004 0.00005 1.91226 A12 1.93784 -0.00001 -0.00001 -0.00003 -0.00004 1.93779 A13 1.93422 0.00001 -0.00001 0.00000 -0.00000 1.93422 A14 1.89181 0.00001 -0.00001 0.00004 0.00003 1.89184 A15 1.89145 -0.00001 0.00001 -0.00006 -0.00005 1.89140 A16 1.89520 0.00000 0.00001 0.00001 0.00002 1.89521 A17 3.17601 0.00003 -0.00006 0.00021 0.00015 3.17616 A18 3.14400 0.00002 0.00001 0.00008 0.00009 3.14409 A19 3.11777 -0.00008 0.00009 -0.00183 -0.00175 3.11602 A20 3.14550 0.00000 -0.00001 0.00063 0.00062 3.14611 D1 -2.99336 0.00003 0.00117 0.00199 0.00317 -2.99019 D2 -0.86925 0.00002 0.00116 0.00170 0.00286 -0.86639 D3 1.18938 -0.00002 0.00122 0.00140 0.00262 1.19200 D4 -3.11358 -0.00003 0.00010 -0.00049 -0.00039 -3.11397 D5 -1.02454 -0.00002 0.00009 -0.00043 -0.00034 -1.02488 D6 1.08327 -0.00002 0.00008 -0.00043 -0.00035 1.08292 D7 1.07773 0.00000 0.00010 -0.00011 -0.00001 1.07772 D8 -3.11641 0.00000 0.00009 -0.00006 0.00004 -3.11638 D9 -1.00861 0.00000 0.00009 -0.00006 0.00003 -1.00858 D10 -1.05984 0.00002 0.00006 0.00015 0.00022 -1.05962 D11 1.02921 0.00002 0.00005 0.00021 0.00026 1.02947 D12 3.13702 0.00002 0.00005 0.00021 0.00025 3.13727 D13 0.83776 -0.01115 0.00000 0.00000 -0.00000 0.83776 D14 -2.40674 -0.00610 0.00076 0.00003 0.00079 -2.40594 D15 3.02736 0.00555 0.00084 -0.00003 0.00081 3.02817 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005017 0.001800 NO RMS Displacement 0.002220 0.001200 NO Predicted change in Energy=-3.445063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029722 -0.169137 0.083170 2 8 0 -0.020977 0.366994 1.435658 3 6 0 1.185655 0.456884 2.041740 4 8 0 2.172976 0.930001 1.541511 5 6 0 -1.420014 0.015949 -0.480155 6 1 0 -1.465330 -0.403721 -1.487649 7 1 0 -2.163360 -0.490482 0.137552 8 1 0 -1.677807 1.074669 -0.536757 9 1 0 0.722248 0.352715 -0.509536 10 1 0 0.239598 -1.226260 0.149349 11 6 0 1.121874 0.036415 3.426601 12 6 0 1.116660 -0.317083 4.572302 13 1 0 1.113184 -0.626944 5.589972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454901 0.000000 3 C 2.388522 1.353284 0.000000 4 O 2.861248 2.267512 1.203690 0.000000 5 C 1.511458 2.398098 3.652929 4.222819 0.000000 6 H 2.140905 3.350504 4.497216 4.918525 1.092347 7 H 2.158387 2.647668 3.967283 4.774168 1.091145 8 H 2.155817 2.671387 3.902527 4.378202 1.091122 9 H 1.090454 2.082395 2.595112 2.577724 2.168770 10 H 1.092896 2.064207 2.703542 3.213335 2.166489 11 C 3.542167 2.319320 1.448690 2.335996 4.660939 12 C 4.635557 3.405983 2.647174 3.443358 5.663298 13 H 5.642755 4.419566 3.710780 4.465118 6.608846 6 7 8 9 10 6 H 0.000000 7 H 1.770890 0.000000 8 H 1.770588 1.772048 0.000000 9 H 2.512847 3.075133 2.506436 0.000000 10 H 2.502621 2.513109 3.072696 1.777708 0.000000 11 C 5.571103 4.678485 4.962296 3.968995 3.621206 12 C 6.587654 5.518660 5.987362 5.140941 4.599821 13 H 7.535999 6.362644 6.944201 6.190037 5.542807 11 12 13 11 C 0.000000 12 C 1.199008 0.000000 13 H 2.262807 1.063804 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0218800 1.4950898 1.2465620 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6472086718 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.77D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000780 0.000821 0.000184 Rot= 1.000000 -0.000146 -0.000047 -0.000437 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) = -344.625883735 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0039 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 6 0.000815739 0.006493734 -0.002504674 2 8 0.000011222 -0.013820375 0.002088180 3 6 -0.003099634 0.015633109 0.003772959 4 8 0.002284666 -0.008311852 -0.003345683 5 6 -0.000005703 -0.000001792 0.000001583 6 1 0.000008649 0.000000455 0.000005647 7 1 -0.000005156 0.000000023 0.000000556 8 1 0.000001501 0.000001293 -0.000001016 9 1 0.000006037 -0.000001629 -0.000009790 10 1 -0.000001756 -0.000001055 -0.000012331 11 6 -0.000023229 0.000022628 0.000008663 12 6 0.000006556 -0.000013835 -0.000003676 13 1 0.000001109 -0.000000704 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.015633109 RMS 0.003916467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011126101 RMS 0.002021294 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 9 out of 61 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= -4.00D-07 DEPred=-3.45D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.65D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00114 0.00280 0.01903 0.03597 0.03864 Eigenvalues --- 0.04975 0.05646 0.05663 0.05790 0.06198 Eigenvalues --- 0.07716 0.11361 0.13929 0.15915 0.16016 Eigenvalues --- 0.16329 0.20266 0.22451 0.25399 0.26825 Eigenvalues --- 0.31505 0.33814 0.34584 0.34635 0.34691 Eigenvalues --- 0.34750 0.37995 0.38140 0.38405 0.48998 Eigenvalues --- 0.99445 1.058551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.84176411D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90331 -0.90331 Iteration 1 RMS(Cart)= 0.00190582 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74936 -0.00005 -0.00031 0.00009 -0.00022 2.74914 R2 2.85624 -0.00000 0.00018 -0.00017 0.00001 2.85625 R3 2.06066 0.00001 0.00008 -0.00006 0.00002 2.06068 R4 2.06528 -0.00000 -0.00007 0.00008 0.00001 2.06529 R5 2.55734 -0.00006 -0.00001 -0.00009 -0.00009 2.55725 R6 2.27465 -0.00000 -0.00006 0.00005 -0.00001 2.27464 R7 2.73763 0.00000 -0.00004 0.00005 0.00001 2.73763 R8 2.06424 -0.00001 0.00000 -0.00002 -0.00002 2.06422 R9 2.06197 0.00000 0.00001 0.00001 0.00002 2.06198 R10 2.06192 0.00000 0.00002 -0.00001 0.00000 2.06193 R11 2.26580 0.00000 -0.00001 0.00001 -0.00000 2.26580 R12 2.01030 -0.00000 0.00001 -0.00001 0.00000 2.01030 A1 1.88270 -0.00001 0.00051 -0.00044 0.00007 1.88277 A2 1.90158 0.00001 -0.00040 0.00048 0.00007 1.90165 A3 1.87409 0.00001 0.00013 -0.00009 0.00004 1.87413 A4 1.95318 -0.00000 -0.00028 0.00022 -0.00007 1.95311 A5 1.94732 -0.00000 0.00012 -0.00023 -0.00011 1.94721 A6 1.90274 -0.00000 -0.00006 0.00006 -0.00000 1.90273 A7 2.03328 -0.00001 -0.00007 0.00012 0.00005 2.03333 A8 2.17894 0.00009 -0.00025 0.00024 -0.00001 2.17892 A9 1.94937 -0.00015 -0.00032 0.00025 -0.00007 1.94929 A10 2.15013 0.00053 0.00064 -0.00054 0.00010 2.15022 A11 1.91226 -0.00001 0.00004 -0.00015 -0.00011 1.91215 A12 1.93779 0.00001 -0.00004 0.00012 0.00008 1.93788 A13 1.93422 -0.00000 -0.00000 -0.00001 -0.00001 1.93421 A14 1.89184 0.00000 0.00003 -0.00002 0.00001 1.89185 A15 1.89140 0.00000 -0.00005 0.00006 0.00001 1.89141 A16 1.89521 -0.00000 0.00001 0.00000 0.00002 1.89523 A17 3.17616 0.00000 0.00014 -0.00011 0.00002 3.17619 A18 3.14409 0.00000 0.00008 -0.00007 0.00001 3.14410 A19 3.11602 -0.00003 -0.00158 0.00067 -0.00091 3.11512 A20 3.14611 -0.00000 0.00056 -0.00036 0.00020 3.14631 D1 -2.99019 0.00000 0.00286 0.00022 0.00309 -2.98710 D2 -0.86639 0.00000 0.00258 0.00050 0.00309 -0.86330 D3 1.19200 0.00001 0.00236 0.00079 0.00315 1.19515 D4 -3.11397 -0.00000 -0.00035 0.00066 0.00031 -3.11366 D5 -1.02488 -0.00000 -0.00031 0.00061 0.00031 -1.02458 D6 1.08292 0.00000 -0.00032 0.00069 0.00038 1.08329 D7 1.07772 -0.00000 -0.00001 0.00022 0.00022 1.07794 D8 -3.11638 -0.00000 0.00003 0.00018 0.00021 -3.11617 D9 -1.00858 -0.00000 0.00002 0.00026 0.00028 -1.00830 D10 -1.05962 0.00000 0.00019 0.00015 0.00035 -1.05927 D11 1.02947 0.00000 0.00024 0.00011 0.00034 1.02981 D12 3.13727 0.00001 0.00023 0.00018 0.00041 3.13768 D13 0.83776 -0.01113 -0.00000 0.00000 -0.00000 0.83776 D14 -2.40594 -0.00613 0.00071 -0.00061 0.00011 -2.40583 D15 3.02817 0.00551 0.00073 -0.00061 0.00012 3.02828 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005259 0.001800 NO RMS Displacement 0.001906 0.001200 NO Predicted change in Energy=-7.761407D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030091 -0.170227 0.083830 2 8 0 -0.021936 0.365810 1.436233 3 6 0 1.184625 0.457857 2.042026 4 8 0 2.170962 0.932784 1.541582 5 6 0 -1.419672 0.016328 -0.480780 6 1 0 -1.464468 -0.403596 -1.488180 7 1 0 -2.164225 -0.489047 0.136354 8 1 0 -1.676145 1.075339 -0.537957 9 1 0 0.722941 0.350792 -0.508281 10 1 0 0.237967 -1.227667 0.150168 11 6 0 1.121845 0.037050 3.426834 12 6 0 1.117824 -0.317414 4.572241 13 1 0 1.115360 -0.628009 5.589691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454784 0.000000 3 C 2.388421 1.353236 0.000000 4 O 2.861173 2.267457 1.203686 0.000000 5 C 1.511463 2.398070 3.652651 4.221669 0.000000 6 H 2.140821 3.350384 4.496904 4.917491 1.092336 7 H 2.158456 2.647616 3.967746 4.773899 1.091154 8 H 2.155816 2.671565 3.901487 4.375504 1.091124 9 H 1.090465 2.082354 2.593970 2.576318 2.168736 10 H 1.092902 2.064142 2.704862 3.215594 2.166422 11 C 3.541976 2.319227 1.448694 2.336057 4.661457 12 C 4.635214 3.405936 2.647168 3.443398 5.664211 13 H 5.642352 4.419541 3.710773 4.465149 6.610006 6 7 8 9 10 6 H 0.000000 7 H 1.770896 0.000000 8 H 1.770587 1.772067 0.000000 9 H 2.512780 3.075161 2.506284 0.000000 10 H 2.502311 2.513221 3.072650 1.777720 0.000000 11 C 5.571404 4.679989 4.962495 3.967705 3.621780 12 C 6.588199 5.520725 5.988334 5.139468 4.599722 13 H 7.536719 6.365052 6.945644 6.188482 5.542366 11 12 13 11 C 0.000000 12 C 1.199007 0.000000 13 H 2.262807 1.063804 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0254294 1.4948481 1.2466356 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6528704357 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.77D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000581 0.000668 0.000187 Rot= 1.000000 -0.000166 -0.000024 -0.000463 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) = -344.625883810 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0039 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 6 0.000787314 0.006478969 -0.002556694 2 8 0.000014891 -0.013801986 0.002097783 3 6 -0.003114183 0.015620647 0.003797559 4 8 0.002308246 -0.008301194 -0.003334320 5 6 -0.000003643 0.000001472 -0.000008475 6 1 -0.000002410 -0.000001195 -0.000002437 7 1 0.000003078 0.000000039 -0.000000176 8 1 -0.000000604 -0.000000655 0.000000099 9 1 -0.000000803 0.000001226 -0.000000600 10 1 0.000002639 -0.000001077 0.000001823 11 6 0.000004474 0.000005712 0.000003989 12 6 0.000001564 -0.000002225 0.000001936 13 1 -0.000000564 0.000000268 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.015620647 RMS 0.003914173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011120580 RMS 0.002020278 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 9 out of 61 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= -7.49D-08 DEPred=-7.76D-08 R= 9.65D-01 Trust test= 9.65D-01 RLast= 5.56D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00130 0.00280 0.01867 0.03405 0.03791 Eigenvalues --- 0.04753 0.05627 0.05669 0.05781 0.06187 Eigenvalues --- 0.07711 0.11444 0.13956 0.15922 0.16021 Eigenvalues --- 0.16387 0.20696 0.22443 0.25116 0.26857 Eigenvalues --- 0.31406 0.33853 0.34576 0.34635 0.34691 Eigenvalues --- 0.34772 0.37953 0.38062 0.38427 0.48959 Eigenvalues --- 0.99477 1.058731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.95254158D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77465 0.30742 -0.08207 Iteration 1 RMS(Cart)= 0.00025700 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74914 -0.00001 0.00002 -0.00005 -0.00002 2.74912 R2 2.85625 0.00001 0.00001 0.00000 0.00002 2.85627 R3 2.06068 0.00000 0.00000 0.00000 0.00001 2.06069 R4 2.06529 0.00000 -0.00001 0.00001 0.00000 2.06529 R5 2.55725 -0.00001 0.00002 -0.00005 -0.00003 2.55721 R6 2.27464 0.00000 -0.00000 0.00001 0.00001 2.27464 R7 2.73763 0.00000 -0.00001 0.00002 0.00001 2.73765 R8 2.06422 0.00000 0.00000 0.00000 0.00001 2.06422 R9 2.06198 -0.00000 -0.00000 -0.00000 -0.00001 2.06198 R10 2.06193 -0.00000 0.00000 -0.00000 0.00000 2.06193 R11 2.26580 0.00000 -0.00000 0.00000 0.00000 2.26580 R12 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A1 1.88277 0.00001 0.00003 0.00001 0.00004 1.88281 A2 1.90165 -0.00000 -0.00005 0.00004 -0.00002 1.90164 A3 1.87413 -0.00001 0.00000 -0.00000 0.00000 1.87413 A4 1.95311 -0.00000 -0.00001 -0.00002 -0.00003 1.95308 A5 1.94721 0.00000 0.00004 -0.00002 0.00002 1.94723 A6 1.90273 0.00000 -0.00001 -0.00002 -0.00002 1.90271 A7 2.03333 0.00001 -0.00002 0.00006 0.00004 2.03337 A8 2.17892 0.00009 -0.00002 -0.00000 -0.00002 2.17890 A9 1.94929 -0.00014 -0.00001 0.00006 0.00005 1.94934 A10 2.15022 0.00051 0.00004 -0.00006 -0.00002 2.15020 A11 1.91215 0.00000 0.00003 -0.00001 0.00002 1.91216 A12 1.93788 -0.00000 -0.00002 0.00000 -0.00002 1.93786 A13 1.93421 0.00000 0.00000 0.00000 0.00001 1.93422 A14 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A15 1.89141 -0.00000 -0.00001 0.00001 -0.00000 1.89141 A16 1.89523 0.00000 -0.00000 0.00000 -0.00000 1.89523 A17 3.17619 -0.00000 0.00001 -0.00000 0.00000 3.17619 A18 3.14410 -0.00000 0.00000 -0.00001 -0.00001 3.14409 A19 3.11512 -0.00000 0.00006 -0.00018 -0.00012 3.11500 A20 3.14631 0.00000 0.00001 0.00003 0.00004 3.14635 D1 -2.98710 0.00000 -0.00044 -0.00004 -0.00047 -2.98758 D2 -0.86330 0.00000 -0.00046 -0.00003 -0.00049 -0.86379 D3 1.19515 -0.00000 -0.00049 -0.00003 -0.00052 1.19463 D4 -3.11366 0.00000 -0.00010 0.00005 -0.00005 -3.11371 D5 -1.02458 0.00000 -0.00010 0.00005 -0.00005 -1.02462 D6 1.08329 -0.00000 -0.00011 0.00005 -0.00006 1.08323 D7 1.07794 -0.00000 -0.00005 0.00001 -0.00004 1.07790 D8 -3.11617 -0.00000 -0.00004 0.00000 -0.00004 -3.11621 D9 -1.00830 -0.00000 -0.00006 0.00001 -0.00005 -1.00835 D10 -1.05927 0.00000 -0.00006 0.00005 -0.00001 -1.05928 D11 1.02981 0.00000 -0.00006 0.00005 -0.00001 1.02980 D12 3.13768 0.00000 -0.00007 0.00005 -0.00002 3.13766 D13 0.83776 -0.01112 0.00000 0.00000 0.00000 0.83776 D14 -2.40583 -0.00613 0.00004 -0.00007 -0.00002 -2.40585 D15 3.02828 0.00550 0.00004 -0.00005 -0.00002 3.02826 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-8.820256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4548 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5115 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3532 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2037 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4487 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.199 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.8748 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.9567 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.38 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.9049 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.567 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.0186 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5014 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8432 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 111.6863 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.1987 -DE/DX = 0.0005 ! ! A11 A(1,5,6) 109.5579 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.0321 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8221 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.3951 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.3696 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5887 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.982 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.1438 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.4831 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2703 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -171.1483 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -49.4637 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 68.4769 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -178.3995 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -58.7038 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 62.068 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.7612 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -178.5431 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -57.7713 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.6918 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 59.0038 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.7757 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 47.9999 -DE/DX = -0.0111 ! ! D14 D(1,2,3,11) -137.844 -DE/DX = -0.0061 ! ! D15 D(2,3,4,11) 173.5079 -DE/DX = 0.0055 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02686276 RMS(Int)= 0.00910594 Iteration 2 RMS(Cart)= 0.00048386 RMS(Int)= 0.00909989 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00909989 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00909989 Iteration 1 RMS(Cart)= 0.00951480 RMS(Int)= 0.00322454 Iteration 2 RMS(Cart)= 0.00337190 RMS(Int)= 0.00357376 Iteration 3 RMS(Cart)= 0.00119383 RMS(Int)= 0.00384117 Iteration 4 RMS(Cart)= 0.00042254 RMS(Int)= 0.00394964 Iteration 5 RMS(Cart)= 0.00014954 RMS(Int)= 0.00398957 Iteration 6 RMS(Cart)= 0.00005292 RMS(Int)= 0.00400389 Iteration 7 RMS(Cart)= 0.00001873 RMS(Int)= 0.00400898 Iteration 8 RMS(Cart)= 0.00000663 RMS(Int)= 0.00401078 Iteration 9 RMS(Cart)= 0.00000235 RMS(Int)= 0.00401142 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00401165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033807 -0.181772 0.094977 2 8 0 -0.020553 0.396982 1.429652 3 6 0 1.184745 0.482260 2.038905 4 8 0 2.156889 1.012189 1.566443 5 6 0 -1.416432 0.016027 -0.482772 6 1 0 -1.465415 -0.434853 -1.476544 7 1 0 -2.174501 -0.453518 0.146168 8 1 0 -1.650007 1.077907 -0.575033 9 1 0 0.732958 0.303996 -0.509437 10 1 0 0.211346 -1.242032 0.196431 11 6 0 1.124573 0.035118 3.415577 12 6 0 1.122834 -0.341178 4.554019 13 1 0 1.122355 -0.671126 5.565373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454815 0.000000 3 C 2.388443 1.353220 0.000000 4 O 2.896533 2.266814 1.203790 0.000000 5 C 1.511480 2.398118 3.652718 4.237953 0.000000 6 H 2.140848 3.350455 4.496979 4.947200 1.092371 7 H 2.158480 2.647673 3.967702 4.788154 1.091195 8 H 2.155877 2.671617 3.901702 4.368375 1.091173 9 H 1.090512 2.082424 2.594211 2.615032 2.168759 10 H 1.092952 2.064214 2.704699 3.277740 2.166493 11 C 3.523530 2.320810 1.448718 2.332304 4.653407 12 C 4.609369 3.407915 2.647203 3.438966 5.651968 13 H 5.612612 4.421684 3.710818 4.460410 6.595278 6 7 8 9 10 6 H 0.000000 7 H 1.770974 0.000000 8 H 1.770661 1.772142 0.000000 9 H 2.512775 3.075218 2.506345 0.000000 10 H 2.502381 2.513275 3.072769 1.777788 0.000000 11 C 5.555336 4.670298 4.970983 3.953655 3.581619 12 C 6.563193 5.505832 6.000802 5.119261 4.542128 13 H 7.506063 6.346999 6.960582 6.164885 5.475529 11 12 13 11 C 0.000000 12 C 1.199022 0.000000 13 H 2.262832 1.063815 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9524644 1.4984132 1.2496401 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5812249441 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.81D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.005608 0.040180 -0.003403 Rot= 0.999940 -0.005245 0.000192 -0.009633 Ang= -1.26 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) = -344.623980655 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 6 0.000590784 0.005987067 -0.002373389 2 8 -0.000361217 -0.014943518 0.000565832 3 6 -0.003545628 0.020999390 0.007499992 4 8 0.002756935 -0.010151543 -0.004954607 5 6 0.000070692 -0.000012694 -0.000205490 6 1 -0.000034400 -0.000002273 0.000000746 7 1 0.000088508 -0.000008698 0.000012997 8 1 0.000054094 -0.000036708 0.000033181 9 1 0.000082399 0.000256864 -0.000092835 10 1 -0.000161208 -0.000128234 -0.000162600 11 6 0.000529244 -0.001909698 -0.000593342 12 6 -0.000038064 -0.000147408 0.000249072 13 1 -0.000032140 0.000097453 0.000020443 ------------------------------------------------------------------- Cartesian Forces: Max 0.020999390 RMS 0.004844167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012313494 RMS 0.002296500 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00130 0.00280 0.01867 0.03406 0.03791 Eigenvalues --- 0.04758 0.05627 0.05669 0.05781 0.06187 Eigenvalues --- 0.07710 0.11443 0.13956 0.15922 0.16021 Eigenvalues --- 0.16387 0.20652 0.22440 0.25116 0.26843 Eigenvalues --- 0.31406 0.33853 0.34576 0.34635 0.34691 Eigenvalues --- 0.34772 0.37952 0.38062 0.38427 0.48958 Eigenvalues --- 0.99477 1.058731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.39838475D-04 EMin= 1.29621458D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03252971 RMS(Int)= 0.00035669 Iteration 2 RMS(Cart)= 0.00062872 RMS(Int)= 0.00008359 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008359 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74920 0.00014 0.00000 -0.00091 -0.00091 2.74830 R2 2.85628 -0.00011 0.00000 0.00021 0.00021 2.85649 R3 2.06077 0.00022 0.00000 0.00074 0.00074 2.06151 R4 2.06538 0.00007 0.00000 0.00033 0.00033 2.06571 R5 2.55721 0.00127 0.00000 0.00343 0.00343 2.56065 R6 2.27483 -0.00030 0.00000 -0.00120 -0.00120 2.27363 R7 2.73768 0.00028 0.00000 -0.00009 -0.00009 2.73759 R8 2.06428 0.00000 0.00000 0.00007 0.00007 2.06435 R9 2.06206 -0.00005 0.00000 -0.00019 -0.00019 2.06187 R10 2.06202 -0.00005 0.00000 -0.00016 -0.00016 2.06186 R11 2.26582 0.00027 0.00000 0.00031 0.00031 2.26613 R12 2.01032 -0.00001 0.00000 -0.00002 -0.00002 2.01030 A1 1.88278 0.00019 0.00000 0.00246 0.00246 1.88524 A2 1.90166 -0.00014 0.00000 -0.00161 -0.00161 1.90006 A3 1.87414 0.00014 0.00000 0.00073 0.00073 1.87487 A4 1.95307 -0.00012 0.00000 -0.00234 -0.00234 1.95073 A5 1.94724 -0.00022 0.00000 -0.00113 -0.00113 1.94611 A6 1.90272 0.00014 0.00000 0.00198 0.00198 1.90470 A7 2.03334 0.00037 0.00000 0.00152 0.00152 2.03486 A8 2.17771 -0.00021 0.00000 -0.00245 -0.00277 2.17493 A9 1.95130 -0.00014 0.00000 0.00377 0.00344 1.95474 A10 2.14406 0.00138 0.00000 0.00501 0.00468 2.14874 A11 1.91213 0.00008 0.00000 0.00058 0.00058 1.91271 A12 1.93785 -0.00011 0.00000 -0.00111 -0.00111 1.93673 A13 1.93422 -0.00006 0.00000 -0.00023 -0.00023 1.93399 A14 1.89188 0.00001 0.00000 -0.00000 -0.00000 1.89187 A15 1.89142 0.00001 0.00000 0.00049 0.00049 1.89190 A16 1.89523 0.00007 0.00000 0.00032 0.00032 1.89555 A17 3.17619 -0.00009 0.00000 -0.00436 -0.00436 3.17183 A18 3.14409 0.00002 0.00000 0.00080 0.00080 3.14489 A19 3.11500 0.00027 0.00000 -0.00140 -0.00140 3.11360 A20 3.14635 0.00014 0.00000 0.00073 0.00073 3.14708 D1 -2.98757 0.00006 0.00000 0.02430 0.02430 -2.96327 D2 -0.86381 -0.00004 0.00000 0.02199 0.02199 -0.84182 D3 1.19464 0.00013 0.00000 0.02387 0.02387 1.21851 D4 -3.11370 -0.00009 0.00000 0.00004 0.00004 -3.11366 D5 -1.02462 -0.00009 0.00000 -0.00028 -0.00028 -1.02490 D6 1.08324 -0.00012 0.00000 -0.00079 -0.00079 1.08245 D7 1.07789 0.00003 0.00000 0.00185 0.00185 1.07974 D8 -3.11621 0.00003 0.00000 0.00152 0.00152 -3.11469 D9 -1.00835 -0.00000 0.00000 0.00102 0.00102 -1.00733 D10 -1.05929 0.00008 0.00000 0.00180 0.00180 -1.05749 D11 1.02980 0.00008 0.00000 0.00147 0.00147 1.03127 D12 3.13766 0.00005 0.00000 0.00097 0.00097 3.13862 D13 0.94248 -0.01231 0.00000 0.00000 0.00000 0.94248 D14 -2.34833 -0.00457 0.00000 0.04691 0.04690 -2.30144 D15 2.97655 0.00843 0.00000 0.05169 0.05173 3.02828 Item Value Threshold Converged? Maximum Force 0.002360 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.076409 0.001800 NO RMS Displacement 0.032667 0.001200 NO Predicted change in Energy=-1.209132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040159 -0.190672 0.111250 2 8 0 -0.033213 0.415354 1.433285 3 6 0 1.170843 0.520612 2.045895 4 8 0 2.139397 1.046780 1.563576 5 6 0 -1.411153 0.016379 -0.490758 6 1 0 -1.453839 -0.454938 -1.475336 7 1 0 -2.184616 -0.428003 0.137552 8 1 0 -1.626355 1.079559 -0.608292 9 1 0 0.741190 0.272272 -0.493107 10 1 0 0.186082 -1.252730 0.236865 11 6 0 1.127393 0.044446 3.413380 12 6 0 1.135384 -0.358252 4.542901 13 1 0 1.144030 -0.710805 5.546548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454336 0.000000 3 C 2.390670 1.355035 0.000000 4 O 2.896722 2.266253 1.203154 0.000000 5 C 1.511591 2.399966 3.654526 4.229469 0.000000 6 H 2.141398 3.351964 4.498858 4.939786 1.092408 7 H 2.157710 2.649285 3.975015 4.785981 1.091097 8 H 2.155747 2.673444 3.896337 4.347294 1.091091 9 H 1.090903 2.081143 2.587046 2.604763 2.167502 10 H 1.093129 2.064465 2.717920 3.295959 2.165925 11 C 3.510345 2.324943 1.448668 2.334652 4.656962 12 C 4.587975 3.410835 2.647395 3.443623 5.653575 13 H 5.587066 4.424146 3.711021 4.465862 6.595969 6 7 8 9 10 6 H 0.000000 7 H 1.770922 0.000000 8 H 1.770935 1.772197 0.000000 9 H 2.512322 3.073833 2.504046 0.000000 10 H 2.501489 2.512020 3.072262 1.779504 0.000000 11 C 5.550828 4.682271 4.982814 3.932137 3.557947 12 C 6.552297 5.516734 6.019077 5.090611 4.499245 13 H 7.491411 6.357444 6.983014 6.132385 5.422553 11 12 13 11 C 0.000000 12 C 1.199186 0.000000 13 H 2.262981 1.063802 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9357797 1.4993534 1.2522561 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5746836467 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.82D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.006747 0.022433 -0.000280 Rot= 0.999981 -0.002495 -0.000510 -0.005597 Ang= -0.70 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) = -344.624099833 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0039 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 6 0.001094200 0.006173648 -0.002907114 2 8 -0.000553202 -0.013012988 0.002480836 3 6 -0.002888528 0.014751621 0.004058083 4 8 0.002489546 -0.007802369 -0.003575217 5 6 0.000043843 0.000011503 0.000157316 6 1 0.000039088 -0.000011123 0.000045388 7 1 -0.000068808 -0.000005286 -0.000003286 8 1 0.000012992 -0.000009800 0.000011711 9 1 0.000030663 -0.000052194 0.000011582 10 1 -0.000020485 -0.000014901 -0.000057690 11 6 -0.000176606 -0.000087329 -0.000188737 12 6 -0.000011878 0.000058572 -0.000044882 13 1 0.000009173 0.000000645 0.000012010 ------------------------------------------------------------------- Cartesian Forces: Max 0.014751621 RMS 0.003741533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010782804 RMS 0.001960409 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 10 out of 61 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= -1.19D-04 DEPred=-1.21D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 7.5944D-01 2.4437D-01 Trust test= 9.86D-01 RLast= 8.15D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00280 0.01867 0.03480 0.03791 Eigenvalues --- 0.04675 0.05633 0.05672 0.05783 0.06196 Eigenvalues --- 0.07710 0.11437 0.13944 0.15921 0.16021 Eigenvalues --- 0.16390 0.20599 0.22502 0.25238 0.26862 Eigenvalues --- 0.31395 0.33850 0.34576 0.34637 0.34692 Eigenvalues --- 0.34767 0.37954 0.38062 0.38534 0.48977 Eigenvalues --- 0.99480 1.058861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.17797688D-06 EMin= 1.29856170D-03 Quartic linear search produced a step of -0.00499. Iteration 1 RMS(Cart)= 0.00121412 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74830 -0.00005 0.00000 0.00028 0.00029 2.74858 R2 2.85649 -0.00011 -0.00000 -0.00035 -0.00035 2.85615 R3 2.06151 -0.00001 -0.00000 -0.00009 -0.00009 2.06142 R4 2.06571 0.00000 -0.00000 0.00001 0.00001 2.06572 R5 2.56065 0.00014 -0.00002 0.00084 0.00083 2.56147 R6 2.27363 0.00003 0.00001 -0.00006 -0.00005 2.27358 R7 2.73759 -0.00019 0.00000 -0.00063 -0.00063 2.73695 R8 2.06435 -0.00004 -0.00000 -0.00007 -0.00007 2.06428 R9 2.06187 0.00005 0.00000 0.00012 0.00013 2.06200 R10 2.06186 -0.00001 0.00000 -0.00006 -0.00006 2.06180 R11 2.26613 -0.00005 -0.00000 -0.00004 -0.00005 2.26609 R12 2.01030 0.00001 0.00000 0.00003 0.00003 2.01033 A1 1.88524 -0.00026 -0.00001 -0.00114 -0.00116 1.88408 A2 1.90006 0.00008 0.00001 0.00052 0.00052 1.90058 A3 1.87487 0.00012 -0.00000 0.00038 0.00038 1.87525 A4 1.95073 0.00011 0.00001 0.00075 0.00076 1.95149 A5 1.94611 -0.00001 0.00001 -0.00046 -0.00045 1.94566 A6 1.90470 -0.00005 -0.00001 -0.00004 -0.00005 1.90465 A7 2.03486 -0.00029 -0.00001 -0.00116 -0.00117 2.03369 A8 2.17493 0.00023 0.00001 0.00044 0.00045 2.17538 A9 1.95474 -0.00047 -0.00002 -0.00138 -0.00140 1.95334 A10 2.14874 0.00069 -0.00002 0.00096 0.00094 2.14968 A11 1.91271 -0.00008 -0.00000 -0.00032 -0.00033 1.91238 A12 1.93673 0.00009 0.00001 0.00043 0.00044 1.93717 A13 1.93399 -0.00002 0.00000 -0.00015 -0.00015 1.93385 A14 1.89187 -0.00001 0.00000 -0.00012 -0.00012 1.89176 A15 1.89190 0.00004 -0.00000 0.00017 0.00017 1.89207 A16 1.89555 -0.00002 -0.00000 -0.00001 -0.00001 1.89554 A17 3.17183 0.00006 0.00002 0.00052 0.00054 3.17238 A18 3.14489 0.00002 -0.00000 -0.00012 -0.00012 3.14477 A19 3.11360 0.00007 0.00001 0.00282 0.00283 3.11643 A20 3.14708 0.00000 -0.00000 -0.00051 -0.00051 3.14657 D1 -2.96327 -0.00004 -0.00012 0.00027 0.00015 -2.96313 D2 -0.84182 -0.00001 -0.00011 0.00079 0.00068 -0.84114 D3 1.21851 0.00005 -0.00012 0.00123 0.00111 1.21962 D4 -3.11366 0.00000 -0.00000 0.00094 0.00094 -3.11272 D5 -1.02490 0.00000 0.00000 0.00085 0.00085 -1.02405 D6 1.08245 0.00002 0.00000 0.00103 0.00103 1.08348 D7 1.07974 0.00000 -0.00001 0.00059 0.00058 1.08033 D8 -3.11469 0.00000 -0.00001 0.00051 0.00050 -3.11419 D9 -1.00733 0.00002 -0.00001 0.00068 0.00068 -1.00665 D10 -1.05749 -0.00001 -0.00001 0.00044 0.00043 -1.05706 D11 1.03127 -0.00001 -0.00001 0.00035 0.00034 1.03161 D12 3.13862 0.00000 -0.00000 0.00052 0.00052 3.13914 D13 0.94248 -0.01078 -0.00000 0.00000 -0.00000 0.94248 D14 -2.30144 -0.00590 -0.00023 0.00021 -0.00002 -2.30146 D15 3.02828 0.00533 -0.00026 0.00010 -0.00016 3.02812 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.003356 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-1.106553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039553 -0.190556 0.111036 2 8 0 -0.033511 0.414900 1.433503 3 6 0 1.171394 0.520473 2.045357 4 8 0 2.139508 1.047364 1.563012 5 6 0 -1.410914 0.016357 -0.489720 6 1 0 -1.454073 -0.455070 -1.474184 7 1 0 -2.184173 -0.428031 0.138951 8 1 0 -1.626113 1.079520 -0.607106 9 1 0 0.741718 0.272658 -0.493131 10 1 0 0.186609 -1.252726 0.235884 11 6 0 1.127410 0.043110 3.412053 12 6 0 1.134429 -0.358168 4.542060 13 1 0 1.142254 -0.709829 5.546044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454487 0.000000 3 C 2.390304 1.355473 0.000000 4 O 2.896375 2.266891 1.203128 0.000000 5 C 1.511407 2.398929 3.653637 4.228733 0.000000 6 H 2.140971 3.351042 4.497992 4.939200 1.092371 7 H 2.157909 2.647970 3.974151 4.785286 1.091163 8 H 2.155456 2.672486 3.895399 4.346303 1.091057 9 H 1.090856 2.081617 2.586495 2.604172 2.167839 10 H 1.093133 2.064877 2.718130 3.296285 2.165445 11 C 3.509005 2.323924 1.448333 2.334914 4.654851 12 C 4.586971 3.409523 2.647055 3.443898 5.651358 13 H 5.586200 4.422718 3.710701 4.466182 6.593668 6 7 8 9 10 6 H 0.000000 7 H 1.770870 0.000000 8 H 1.770985 1.772214 0.000000 9 H 2.512677 3.074301 2.504124 0.000000 10 H 2.500485 2.511996 3.071801 1.779439 0.000000 11 C 5.548653 4.679930 4.980930 3.930892 3.557013 12 C 6.550185 5.514106 6.016763 5.089726 4.499083 13 H 7.489287 6.354619 6.980464 6.131667 5.422711 11 12 13 11 C 0.000000 12 C 1.199162 0.000000 13 H 2.262975 1.063819 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9314914 1.5004521 1.2528305 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5955894485 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.81D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000022 0.000024 -0.000440 Rot= 1.000000 -0.000051 -0.000015 -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) = -344.624100907 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0039 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 6 0.000858971 0.006133351 -0.002722693 2 8 -0.000063620 -0.012990955 0.002301239 3 6 -0.003200716 0.014698462 0.003988835 4 8 0.002409980 -0.007829004 -0.003568036 5 6 -0.000000067 -0.000003162 -0.000025951 6 1 -0.000009603 0.000001217 -0.000004242 7 1 0.000005782 0.000001689 0.000001292 8 1 -0.000009852 0.000006636 -0.000004292 9 1 0.000010232 0.000005372 0.000008482 10 1 0.000024853 -0.000008846 -0.000003369 11 6 -0.000024018 -0.000008641 0.000023597 12 6 -0.000005142 -0.000003118 0.000007667 13 1 0.000003201 -0.000003002 -0.000002528 ------------------------------------------------------------------- Cartesian Forces: Max 0.014698462 RMS 0.003727476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010778151 RMS 0.001957566 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 10 out of 61 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= -1.07D-06 DEPred=-1.11D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-03 DXNew= 7.5944D-01 1.4463D-02 Trust test= 9.71D-01 RLast= 4.82D-03 DXMaxT set to 4.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00131 0.00279 0.01866 0.03599 0.03788 Eigenvalues --- 0.04714 0.05620 0.05671 0.05798 0.06268 Eigenvalues --- 0.07701 0.11531 0.13927 0.15913 0.16030 Eigenvalues --- 0.16437 0.17933 0.23565 0.25220 0.27664 Eigenvalues --- 0.31968 0.33929 0.34584 0.34682 0.34721 Eigenvalues --- 0.34793 0.37491 0.38030 0.38875 0.49004 Eigenvalues --- 0.99886 1.059231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.02941939D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74604 0.25396 Iteration 1 RMS(Cart)= 0.00141096 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74858 -0.00006 -0.00007 -0.00006 -0.00014 2.74845 R2 2.85615 0.00003 0.00009 -0.00002 0.00006 2.85621 R3 2.06142 0.00000 0.00002 0.00000 0.00003 2.06145 R4 2.06572 0.00001 -0.00000 0.00003 0.00003 2.06575 R5 2.56147 0.00001 -0.00021 0.00031 0.00010 2.56158 R6 2.27358 -0.00006 0.00001 -0.00009 -0.00008 2.27351 R7 2.73695 0.00003 0.00016 -0.00012 0.00004 2.73699 R8 2.06428 0.00000 0.00002 -0.00001 0.00000 2.06429 R9 2.06200 -0.00000 -0.00003 0.00002 -0.00001 2.06199 R10 2.06180 0.00001 0.00002 0.00001 0.00002 2.06182 R11 2.26609 0.00001 0.00001 -0.00001 0.00000 2.26609 R12 2.01033 -0.00000 -0.00001 0.00001 -0.00000 2.01032 A1 1.88408 0.00004 0.00029 -0.00019 0.00010 1.88418 A2 1.90058 -0.00003 -0.00013 -0.00001 -0.00014 1.90044 A3 1.87525 -0.00001 -0.00010 0.00024 0.00015 1.87540 A4 1.95149 -0.00000 -0.00019 0.00016 -0.00004 1.95145 A5 1.94566 0.00001 0.00011 0.00002 0.00013 1.94579 A6 1.90465 -0.00001 0.00001 -0.00021 -0.00020 1.90445 A7 2.03369 -0.00005 0.00030 -0.00058 -0.00028 2.03340 A8 2.17538 0.00004 -0.00011 -0.00011 -0.00022 2.17516 A9 1.95334 -0.00015 0.00035 -0.00049 -0.00014 1.95321 A10 2.14968 0.00056 -0.00024 0.00061 0.00037 2.15005 A11 1.91238 0.00001 0.00008 -0.00002 0.00006 1.91244 A12 1.93717 -0.00001 -0.00011 0.00007 -0.00004 1.93712 A13 1.93385 0.00001 0.00004 0.00001 0.00005 1.93390 A14 1.89176 -0.00000 0.00003 -0.00003 0.00000 1.89176 A15 1.89207 -0.00001 -0.00004 0.00001 -0.00003 1.89204 A16 1.89554 -0.00000 0.00000 -0.00004 -0.00004 1.89550 A17 3.17238 -0.00001 -0.00014 -0.00012 -0.00026 3.17211 A18 3.14477 0.00000 0.00003 0.00006 0.00009 3.14486 A19 3.11643 -0.00001 -0.00072 0.00036 -0.00036 3.11607 A20 3.14657 -0.00001 0.00013 -0.00032 -0.00019 3.14638 D1 -2.96313 0.00000 -0.00004 -0.00227 -0.00231 -2.96544 D2 -0.84114 0.00001 -0.00017 -0.00220 -0.00238 -0.84352 D3 1.21962 -0.00002 -0.00028 -0.00232 -0.00261 1.21701 D4 -3.11272 -0.00000 -0.00024 0.00006 -0.00018 -3.11290 D5 -1.02405 -0.00001 -0.00022 0.00005 -0.00017 -1.02422 D6 1.08348 -0.00001 -0.00026 0.00005 -0.00021 1.08327 D7 1.08033 0.00000 -0.00015 0.00010 -0.00005 1.08028 D8 -3.11419 0.00000 -0.00013 0.00009 -0.00004 -3.11422 D9 -1.00665 -0.00000 -0.00017 0.00009 -0.00008 -1.00673 D10 -1.05706 0.00001 -0.00011 0.00025 0.00014 -1.05692 D11 1.03161 0.00001 -0.00009 0.00024 0.00015 1.03176 D12 3.13914 0.00000 -0.00013 0.00024 0.00011 3.13925 D13 0.94248 -0.01078 0.00000 0.00000 -0.00000 0.94248 D14 -2.30146 -0.00593 0.00001 0.00016 0.00017 -2.30129 D15 3.02812 0.00533 0.00004 0.00012 0.00015 3.02827 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003540 0.001800 NO RMS Displacement 0.001411 0.001200 NO Predicted change in Energy=-8.742485D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039277 -0.189684 0.110969 2 8 0 -0.032813 0.416295 1.433114 3 6 0 1.172254 0.520248 2.045049 4 8 0 2.141048 1.045490 1.562372 5 6 0 -1.411139 0.015985 -0.489156 6 1 0 -1.454493 -0.455736 -1.473473 7 1 0 -2.183690 -0.428836 0.140072 8 1 0 -1.627296 1.078946 -0.606727 9 1 0 0.741307 0.273949 -0.493787 10 1 0 0.187970 -1.251623 0.235928 11 6 0 1.127287 0.043230 3.411854 12 6 0 1.133353 -0.358199 4.541815 13 1 0 1.140474 -0.710064 5.545732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454415 0.000000 3 C 2.390078 1.355528 0.000000 4 O 2.895867 2.266775 1.203087 0.000000 5 C 1.511442 2.398991 3.653819 4.229265 0.000000 6 H 2.141045 3.351099 4.498037 4.939428 1.092373 7 H 2.157904 2.648109 3.973922 4.785388 1.091160 8 H 2.155531 2.672533 3.896349 4.348164 1.091070 9 H 1.090870 2.081460 2.586903 2.604293 2.167854 10 H 1.093147 2.064934 2.716847 3.294040 2.165578 11 C 3.508698 2.323880 1.448352 2.335128 4.654270 12 C 4.586486 3.409370 2.647079 3.444253 5.650233 13 H 5.585629 4.422546 3.710722 4.466573 6.592249 6 7 8 9 10 6 H 0.000000 7 H 1.770870 0.000000 8 H 1.770977 1.772199 0.000000 9 H 2.512720 3.074296 2.504208 0.000000 10 H 2.500634 2.512159 3.071939 1.779335 0.000000 11 C 5.548060 4.678672 4.980906 3.931443 3.556046 12 C 6.549057 5.512088 6.016149 5.090246 4.498069 13 H 7.487842 6.352190 6.979531 6.132162 5.421676 11 12 13 11 C 0.000000 12 C 1.199164 0.000000 13 H 2.262976 1.063818 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9274415 1.5009146 1.2529371 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5996547469 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.82D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000288 -0.000284 -0.000212 Rot= 1.000000 0.000140 0.000005 0.000344 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) = -344.624100994 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0039 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 6 0.000891878 0.006140252 -0.002784560 2 8 -0.000097585 -0.012998444 0.002345730 3 6 -0.003261471 0.014695553 0.003963892 4 8 0.002458261 -0.007821393 -0.003529069 5 6 0.000005618 -0.000005000 -0.000003016 6 1 -0.000002174 0.000000401 0.000000052 7 1 0.000000415 0.000000405 0.000000865 8 1 -0.000001900 0.000001019 -0.000000631 9 1 0.000002363 -0.000002415 -0.000002533 10 1 0.000002519 -0.000007383 -0.000000820 11 6 -0.000000097 -0.000002857 0.000010345 12 6 0.000002639 -0.000000942 -0.000000522 13 1 -0.000000467 0.000000804 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.014695553 RMS 0.003730347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010771906 RMS 0.001956406 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 10 out of 61 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= -8.72D-08 DEPred=-8.74D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 4.32D-03 DXMaxT set to 4.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00144 0.00278 0.01873 0.03623 0.03813 Eigenvalues --- 0.04709 0.05534 0.05672 0.05770 0.06332 Eigenvalues --- 0.07719 0.11542 0.13913 0.15895 0.15986 Eigenvalues --- 0.16356 0.17541 0.23327 0.25185 0.27755 Eigenvalues --- 0.31705 0.33819 0.34436 0.34643 0.34690 Eigenvalues --- 0.34814 0.36135 0.38031 0.38887 0.49600 Eigenvalues --- 0.98717 1.059191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.83057869D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81896 0.20481 -0.02376 Iteration 1 RMS(Cart)= 0.00030258 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74845 -0.00002 0.00003 -0.00010 -0.00006 2.74838 R2 2.85621 -0.00000 -0.00002 0.00002 0.00000 2.85621 R3 2.06145 0.00000 -0.00001 0.00001 0.00000 2.06145 R4 2.06575 0.00001 -0.00000 0.00003 0.00003 2.06577 R5 2.56158 0.00002 0.00000 0.00004 0.00004 2.56162 R6 2.27351 -0.00002 0.00001 -0.00004 -0.00002 2.27348 R7 2.73699 0.00001 -0.00002 0.00005 0.00002 2.73701 R8 2.06429 -0.00000 -0.00000 0.00000 0.00000 2.06429 R9 2.06199 -0.00000 0.00000 -0.00000 0.00000 2.06199 R10 2.06182 0.00000 -0.00001 0.00001 0.00001 2.06183 R11 2.26609 -0.00000 -0.00000 0.00000 -0.00000 2.26609 R12 2.01032 0.00000 0.00000 -0.00000 0.00000 2.01032 A1 1.88418 0.00000 -0.00005 0.00009 0.00004 1.88423 A2 1.90044 0.00000 0.00004 -0.00002 0.00002 1.90045 A3 1.87540 -0.00000 -0.00002 0.00000 -0.00002 1.87538 A4 1.95145 -0.00000 0.00002 -0.00002 0.00000 1.95145 A5 1.94579 -0.00000 -0.00003 0.00001 -0.00002 1.94576 A6 1.90445 -0.00000 0.00003 -0.00006 -0.00002 1.90443 A7 2.03340 -0.00001 0.00002 -0.00004 -0.00002 2.03338 A8 2.17516 0.00010 0.00005 -0.00004 0.00001 2.17517 A9 1.95321 -0.00014 -0.00001 -0.00000 -0.00001 1.95320 A10 2.15005 0.00049 -0.00004 0.00005 0.00000 2.15005 A11 1.91244 0.00000 -0.00002 0.00004 0.00003 1.91247 A12 1.93712 -0.00000 0.00002 -0.00003 -0.00002 1.93711 A13 1.93390 0.00000 -0.00001 0.00003 0.00001 1.93391 A14 1.89176 -0.00000 -0.00000 -0.00001 -0.00001 1.89175 A15 1.89204 -0.00000 0.00001 -0.00001 -0.00000 1.89203 A16 1.89550 -0.00000 0.00001 -0.00002 -0.00001 1.89549 A17 3.17211 0.00000 0.00006 -0.00000 0.00006 3.17217 A18 3.14486 -0.00000 -0.00002 -0.00001 -0.00003 3.14483 A19 3.11607 0.00000 0.00013 -0.00015 -0.00002 3.11606 A20 3.14638 0.00000 0.00002 0.00006 0.00008 3.14646 D1 -2.96544 -0.00000 0.00042 0.00004 0.00046 -2.96498 D2 -0.84352 0.00000 0.00045 0.00005 0.00050 -0.84302 D3 1.21701 -0.00000 0.00050 -0.00003 0.00047 1.21749 D4 -3.11290 0.00000 0.00006 0.00009 0.00014 -3.11276 D5 -1.02422 0.00000 0.00005 0.00009 0.00014 -1.02408 D6 1.08327 0.00000 0.00006 0.00006 0.00012 1.08339 D7 1.08028 -0.00000 0.00002 0.00007 0.00009 1.08037 D8 -3.11422 -0.00000 0.00002 0.00007 0.00009 -3.11414 D9 -1.00673 -0.00000 0.00003 0.00004 0.00007 -1.00666 D10 -1.05692 0.00000 -0.00002 0.00015 0.00014 -1.05679 D11 1.03176 0.00000 -0.00002 0.00015 0.00013 1.03189 D12 3.13925 0.00000 -0.00001 0.00012 0.00012 3.13937 D13 0.94248 -0.01077 0.00000 0.00000 0.00000 0.94248 D14 -2.30129 -0.00593 -0.00003 0.00002 -0.00001 -2.30130 D15 3.02827 0.00533 -0.00003 0.00003 -0.00001 3.02826 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-6.409829D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4544 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3555 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2031 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4484 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1992 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9558 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.8869 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.4524 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.8099 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4854 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.1169 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5055 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.6276 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 111.9107 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.1887 -DE/DX = 0.0005 ! ! A11 A(1,5,6) 109.575 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.989 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8041 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.3897 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4058 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6042 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.7487 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.1873 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.5378 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2742 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -169.9071 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -48.3301 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 69.7298 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -178.3562 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -58.6834 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 62.0668 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.8955 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -178.4318 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -57.6816 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.5572 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 59.1156 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.8658 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 53.9999 -DE/DX = -0.0108 ! ! D14 D(1,2,3,11) -131.8544 -DE/DX = -0.0059 ! ! D15 D(2,3,4,11) 173.5072 -DE/DX = 0.0053 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02695623 RMS(Int)= 0.00910154 Iteration 2 RMS(Cart)= 0.00048933 RMS(Int)= 0.00909543 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00909543 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00909543 Iteration 1 RMS(Cart)= 0.00953699 RMS(Int)= 0.00321978 Iteration 2 RMS(Cart)= 0.00337622 RMS(Int)= 0.00356832 Iteration 3 RMS(Cart)= 0.00119414 RMS(Int)= 0.00383495 Iteration 4 RMS(Cart)= 0.00042223 RMS(Int)= 0.00394297 Iteration 5 RMS(Cart)= 0.00014928 RMS(Int)= 0.00398270 Iteration 6 RMS(Cart)= 0.00005277 RMS(Int)= 0.00399693 Iteration 7 RMS(Cart)= 0.00001866 RMS(Int)= 0.00400198 Iteration 8 RMS(Cart)= 0.00000660 RMS(Int)= 0.00400377 Iteration 9 RMS(Cart)= 0.00000233 RMS(Int)= 0.00400440 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00400463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043625 -0.200755 0.123617 2 8 0 -0.031462 0.446591 1.425979 3 6 0 1.172237 0.544386 2.041658 4 8 0 2.124922 1.123846 1.589716 5 6 0 -1.407281 0.015278 -0.491406 6 1 0 -1.455344 -0.486532 -1.460543 7 1 0 -2.192889 -0.392508 0.146760 8 1 0 -1.599595 1.078420 -0.644011 9 1 0 0.750293 0.226506 -0.490581 10 1 0 0.159770 -1.262907 0.283522 11 6 0 1.130346 0.041397 3.399249 12 6 0 1.139093 -0.381443 4.521371 13 1 0 1.148520 -0.752278 5.518429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454425 0.000000 3 C 2.390070 1.355550 0.000000 4 O 2.933702 2.266159 1.203177 0.000000 5 C 1.511450 2.399015 3.653804 4.246934 0.000000 6 H 2.141070 3.351144 4.498042 4.971489 1.092405 7 H 2.157925 2.648066 3.973975 4.798431 1.091204 8 H 2.155594 2.672659 3.896288 4.343228 1.091121 9 H 1.090915 2.081533 2.586758 2.649992 2.167889 10 H 1.093209 2.064984 2.717064 3.356271 2.165621 11 C 3.488067 2.325462 1.448381 2.331371 4.645152 12 C 4.557599 3.411347 2.647118 3.439819 5.636430 13 H 5.552421 4.424680 3.710773 4.461837 6.575666 6 7 8 9 10 6 H 0.000000 7 H 1.770942 0.000000 8 H 1.771047 1.772271 0.000000 9 H 2.512784 3.074362 2.504251 0.000000 10 H 2.500622 2.512230 3.072050 1.779411 0.000000 11 C 5.530107 4.670208 4.987579 3.912734 3.514396 12 C 6.521153 5.499040 6.026009 5.063638 4.437952 13 H 7.453642 6.336345 6.991370 6.101213 5.351880 11 12 13 11 C 0.000000 12 C 1.199177 0.000000 13 H 2.263001 1.063829 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8503558 1.5054901 1.2559640 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5325446580 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.84D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.005932 0.040254 -0.003825 Rot= 0.999941 -0.005257 0.000185 -0.009506 Ang= -1.24 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) = -344.622273990 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 6 0.000599933 0.005429519 -0.002355766 2 8 -0.000267793 -0.013682561 0.000492108 3 6 -0.003913381 0.019767890 0.007913620 4 8 0.002854394 -0.009514619 -0.005182006 5 6 0.000062197 -0.000006377 -0.000188878 6 1 -0.000030763 -0.000002879 0.000003193 7 1 0.000086938 -0.000012683 0.000015197 8 1 0.000046843 -0.000038951 0.000038618 9 1 0.000102568 0.000246551 -0.000115431 10 1 -0.000104804 -0.000134304 -0.000224314 11 6 0.000636349 -0.001992959 -0.000661797 12 6 -0.000036017 -0.000159970 0.000239096 13 1 -0.000036462 0.000101343 0.000026359 ------------------------------------------------------------------- Cartesian Forces: Max 0.019767890 RMS 0.004591750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011736451 RMS 0.002200452 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 11 out of 61 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 0.00278 0.01873 0.03624 0.03813 Eigenvalues --- 0.04713 0.05534 0.05672 0.05770 0.06332 Eigenvalues --- 0.07718 0.11542 0.13913 0.15895 0.15986 Eigenvalues --- 0.16354 0.17510 0.23327 0.25170 0.27749 Eigenvalues --- 0.31704 0.33819 0.34436 0.34643 0.34690 Eigenvalues --- 0.34814 0.36134 0.38031 0.38881 0.49598 Eigenvalues --- 0.98717 1.059191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.64353080D-04 EMin= 1.43919893D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02552421 RMS(Int)= 0.00027584 Iteration 2 RMS(Cart)= 0.00050635 RMS(Int)= 0.00009403 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009403 Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74846 0.00009 0.00000 -0.00108 -0.00108 2.74739 R2 2.85623 -0.00010 0.00000 -0.00022 -0.00022 2.85601 R3 2.06153 0.00024 0.00000 0.00086 0.00086 2.06239 R4 2.06587 0.00008 0.00000 0.00044 0.00044 2.06631 R5 2.56162 0.00121 0.00000 0.00430 0.00430 2.56592 R6 2.27368 -0.00038 0.00000 -0.00156 -0.00156 2.27211 R7 2.73704 0.00033 0.00000 -0.00036 -0.00036 2.73669 R8 2.06435 -0.00000 0.00000 -0.00003 -0.00003 2.06431 R9 2.06208 -0.00005 0.00000 -0.00008 -0.00008 2.06200 R10 2.06192 -0.00005 0.00000 -0.00014 -0.00014 2.06178 R11 2.26612 0.00027 0.00000 0.00026 0.00026 2.26638 R12 2.01035 -0.00001 0.00000 0.00001 0.00001 2.01036 A1 1.88420 0.00013 0.00000 0.00062 0.00062 1.88482 A2 1.90048 -0.00013 0.00000 -0.00094 -0.00094 1.89954 A3 1.87539 0.00020 0.00000 0.00274 0.00275 1.87814 A4 1.95144 -0.00009 0.00000 -0.00159 -0.00159 1.94985 A5 1.94577 -0.00020 0.00000 -0.00115 -0.00115 1.94462 A6 1.90443 0.00011 0.00000 0.00048 0.00048 1.90491 A7 2.03336 0.00037 0.00000 -0.00090 -0.00090 2.03246 A8 2.17396 -0.00031 0.00000 -0.00230 -0.00267 2.17129 A9 1.95518 -0.00007 0.00000 0.00319 0.00281 1.95799 A10 2.14389 0.00140 0.00000 0.00584 0.00547 2.14936 A11 1.91244 0.00007 0.00000 0.00042 0.00042 1.91286 A12 1.93709 -0.00011 0.00000 -0.00077 -0.00077 1.93633 A13 1.93392 -0.00006 0.00000 -0.00028 -0.00029 1.93363 A14 1.89177 0.00002 0.00000 0.00007 0.00007 1.89185 A15 1.89204 0.00002 0.00000 0.00045 0.00045 1.89249 A16 1.89549 0.00007 0.00000 0.00014 0.00014 1.89563 A17 3.17217 -0.00009 0.00000 -0.00384 -0.00384 3.16833 A18 3.14483 0.00002 0.00000 0.00073 0.00073 3.14556 A19 3.11606 0.00029 0.00000 0.00117 0.00117 3.11722 A20 3.14646 0.00015 0.00000 0.00077 0.00077 3.14723 D1 -2.96497 0.00003 0.00000 -0.00422 -0.00422 -2.96919 D2 -0.84303 -0.00009 0.00000 -0.00632 -0.00631 -0.84935 D3 1.21750 0.00008 0.00000 -0.00473 -0.00473 1.21277 D4 -3.11276 -0.00011 0.00000 -0.00143 -0.00143 -3.11419 D5 -1.02408 -0.00011 0.00000 -0.00155 -0.00154 -1.02563 D6 1.08340 -0.00014 0.00000 -0.00208 -0.00208 1.08132 D7 1.08037 0.00003 0.00000 0.00028 0.00028 1.08065 D8 -3.11414 0.00003 0.00000 0.00016 0.00016 -3.11398 D9 -1.00666 -0.00000 0.00000 -0.00037 -0.00037 -1.00703 D10 -1.05679 0.00010 0.00000 0.00164 0.00164 -1.05515 D11 1.03189 0.00010 0.00000 0.00152 0.00152 1.03341 D12 3.13937 0.00007 0.00000 0.00099 0.00099 3.14036 D13 1.04720 -0.01174 0.00000 0.00000 0.00000 1.04720 D14 -2.24387 -0.00412 0.00000 0.04969 0.04965 -2.19422 D15 2.97654 0.00827 0.00000 0.05454 0.05460 3.03114 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.069326 0.001800 NO RMS Displacement 0.025639 0.001200 NO Predicted change in Energy=-1.333224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045756 -0.199044 0.136946 2 8 0 -0.036153 0.478714 1.423120 3 6 0 1.166516 0.577849 2.045572 4 8 0 2.126266 1.136185 1.584287 5 6 0 -1.404076 0.011273 -0.491435 6 1 0 -1.449668 -0.511945 -1.449285 7 1 0 -2.195560 -0.377456 0.151274 8 1 0 -1.588774 1.071882 -0.668575 9 1 0 0.753764 0.210255 -0.483000 10 1 0 0.149596 -1.259171 0.320208 11 6 0 1.130309 0.047815 3.392796 12 6 0 1.139260 -0.397987 4.506140 13 1 0 1.149263 -0.788370 5.495711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453854 0.000000 3 C 2.390820 1.357824 0.000000 4 O 2.931777 2.265899 1.202349 0.000000 5 C 1.511334 2.399008 3.655867 4.247043 0.000000 6 H 2.141262 3.351140 4.499567 4.970533 1.092388 7 H 2.157242 2.648331 3.975491 4.798210 1.091161 8 H 2.155231 2.671642 3.899011 4.345233 1.091046 9 H 1.091372 2.080705 2.588275 2.648544 2.167012 10 H 1.093443 2.066679 2.717656 3.353037 2.164877 11 C 3.470537 2.329363 1.448192 2.333921 4.638071 12 C 4.531413 3.413973 2.647148 3.444574 5.622439 13 H 5.521932 4.426817 3.710837 4.467402 6.557811 6 7 8 9 10 6 H 0.000000 7 H 1.770941 0.000000 8 H 1.771261 1.772265 0.000000 9 H 2.512050 3.073471 2.502864 0.000000 10 H 2.499419 2.511119 3.071389 1.780274 0.000000 11 C 5.515013 4.663660 4.993682 3.897431 3.480059 12 C 6.494816 5.485099 6.031614 5.040842 4.386697 13 H 7.420500 6.318203 6.996842 6.074427 5.292147 11 12 13 11 C 0.000000 12 C 1.199314 0.000000 13 H 2.263143 1.063837 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7890123 1.5123805 1.2600941 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5779708261 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.85D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.002216 0.018663 -0.003215 Rot= 0.999998 -0.001058 -0.000299 -0.001623 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) = -344.622408977 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0039 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 6 0.001102463 0.005461855 -0.002896716 2 8 -0.000302820 -0.011665423 0.002514668 3 6 -0.003158180 0.013295537 0.004101286 4 8 0.002463072 -0.007063289 -0.003680762 5 6 -0.000051000 0.000028358 0.000019851 6 1 0.000012045 -0.000009518 0.000001990 7 1 -0.000005087 -0.000002072 -0.000008022 8 1 0.000005135 -0.000008142 0.000008246 9 1 0.000004721 0.000005376 0.000024791 10 1 0.000002227 0.000001954 -0.000012278 11 6 -0.000060995 -0.000045297 -0.000081975 12 6 -0.000020834 0.000011901 0.000016735 13 1 0.000009252 -0.000011241 -0.000007814 ------------------------------------------------------------------- Cartesian Forces: Max 0.013295537 RMS 0.003415744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010041751 RMS 0.001823537 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 11 out of 61 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= -1.35D-04 DEPred=-1.33D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 7.5944D-01 2.2534D-01 Trust test= 1.01D+00 RLast= 7.51D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00278 0.01872 0.03604 0.03810 Eigenvalues --- 0.04654 0.05544 0.05676 0.05770 0.06330 Eigenvalues --- 0.07719 0.11543 0.13906 0.15896 0.15985 Eigenvalues --- 0.16361 0.17558 0.23326 0.25199 0.27747 Eigenvalues --- 0.31710 0.33819 0.34436 0.34644 0.34689 Eigenvalues --- 0.34815 0.36140 0.38031 0.38898 0.49691 Eigenvalues --- 0.98729 1.059181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.33398735D-07 EMin= 1.43820384D-03 Quartic linear search produced a step of 0.02273. Iteration 1 RMS(Cart)= 0.00292734 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74739 -0.00003 -0.00002 -0.00009 -0.00011 2.74728 R2 2.85601 0.00003 -0.00000 0.00008 0.00007 2.85608 R3 2.06239 -0.00001 0.00002 -0.00002 0.00000 2.06239 R4 2.06631 -0.00000 0.00001 -0.00001 0.00000 2.06631 R5 2.56592 -0.00007 0.00010 -0.00004 0.00006 2.56598 R6 2.27211 0.00010 -0.00004 0.00007 0.00004 2.27215 R7 2.73669 -0.00005 -0.00001 -0.00014 -0.00015 2.73654 R8 2.06431 0.00000 -0.00000 0.00001 0.00001 2.06432 R9 2.06200 -0.00000 -0.00000 -0.00000 -0.00001 2.06199 R10 2.06178 -0.00001 -0.00000 -0.00002 -0.00002 2.06175 R11 2.26638 0.00001 0.00001 0.00000 0.00001 2.26638 R12 2.01036 -0.00000 0.00000 -0.00001 -0.00000 2.01036 A1 1.88482 -0.00004 0.00001 -0.00024 -0.00023 1.88459 A2 1.89954 -0.00001 -0.00002 -0.00006 -0.00008 1.89946 A3 1.87814 0.00002 0.00006 0.00027 0.00033 1.87847 A4 1.94985 0.00003 -0.00004 0.00017 0.00013 1.94998 A5 1.94462 -0.00000 -0.00003 0.00003 0.00001 1.94462 A6 1.90491 -0.00001 0.00001 -0.00016 -0.00015 1.90475 A7 2.03246 -0.00004 -0.00002 -0.00030 -0.00032 2.03213 A8 2.17129 0.00004 -0.00006 -0.00016 -0.00023 2.17106 A9 1.95799 -0.00024 0.00006 -0.00048 -0.00043 1.95756 A10 2.14936 0.00061 0.00012 0.00064 0.00076 2.15012 A11 1.91286 -0.00002 0.00001 -0.00014 -0.00013 1.91272 A12 1.93633 0.00002 -0.00002 0.00014 0.00012 1.93644 A13 1.93363 -0.00001 -0.00001 -0.00007 -0.00007 1.93356 A14 1.89185 0.00000 0.00000 0.00002 0.00003 1.89187 A15 1.89249 0.00001 0.00001 0.00004 0.00005 1.89255 A16 1.89563 -0.00000 0.00000 0.00001 0.00001 1.89564 A17 3.16833 -0.00002 -0.00009 -0.00050 -0.00058 3.16775 A18 3.14556 0.00000 0.00002 0.00014 0.00015 3.14571 A19 3.11722 -0.00001 0.00003 -0.00025 -0.00022 3.11700 A20 3.14723 -0.00002 0.00002 -0.00097 -0.00096 3.14627 D1 -2.96919 -0.00001 -0.00010 -0.00419 -0.00428 -2.97347 D2 -0.84935 -0.00000 -0.00014 -0.00416 -0.00431 -0.85366 D3 1.21277 -0.00000 -0.00011 -0.00424 -0.00435 1.20842 D4 -3.11419 -0.00001 -0.00003 -0.00076 -0.00079 -3.11498 D5 -1.02563 -0.00001 -0.00004 -0.00074 -0.00077 -1.02640 D6 1.08132 -0.00001 -0.00005 -0.00068 -0.00073 1.08059 D7 1.08065 0.00001 0.00001 -0.00063 -0.00063 1.08002 D8 -3.11398 0.00001 0.00000 -0.00061 -0.00060 -3.11458 D9 -1.00703 0.00001 -0.00001 -0.00055 -0.00056 -1.00759 D10 -1.05515 -0.00000 0.00004 -0.00057 -0.00053 -1.05568 D11 1.03341 -0.00000 0.00003 -0.00054 -0.00051 1.03291 D12 3.14036 0.00000 0.00002 -0.00049 -0.00046 3.13989 D13 1.04720 -0.01004 0.00000 0.00000 -0.00000 1.04720 D14 -2.19422 -0.00545 0.00113 0.00008 0.00120 -2.19302 D15 3.03114 0.00502 0.00124 0.00002 0.00126 3.03241 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008018 0.001800 NO RMS Displacement 0.002929 0.001200 NO Predicted change in Energy=-2.565243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044898 -0.197596 0.136715 2 8 0 -0.034465 0.481592 1.422062 3 6 0 1.168248 0.578237 2.044893 4 8 0 2.129522 1.133599 1.583141 5 6 0 -1.404454 0.010451 -0.489839 6 1 0 -1.450463 -0.513204 -1.447434 7 1 0 -2.194527 -0.379210 0.154036 8 1 0 -1.590915 1.070718 -0.667099 9 1 0 0.753277 0.212111 -0.484696 10 1 0 0.152113 -1.257320 0.320546 11 6 0 1.129927 0.048212 3.391977 12 6 0 1.136601 -0.398120 4.505129 13 1 0 1.145020 -0.789470 5.494330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453796 0.000000 3 C 2.390561 1.357857 0.000000 4 O 2.931268 2.265811 1.202368 0.000000 5 C 1.511373 2.398793 3.655960 4.248258 0.000000 6 H 2.141203 3.350921 4.499470 4.971181 1.092391 7 H 2.157358 2.648535 3.974959 4.798785 1.091158 8 H 2.155204 2.670992 3.900053 4.348470 1.091034 9 H 1.091372 2.080596 2.589414 2.649366 2.167140 10 H 1.093445 2.066873 2.715726 3.349744 2.164918 11 C 3.469491 2.328990 1.448113 2.334340 4.636055 12 C 4.529811 3.413296 2.647081 3.445297 5.619039 13 H 5.519987 4.426076 3.710765 4.468203 6.553622 6 7 8 9 10 6 H 0.000000 7 H 1.770958 0.000000 8 H 1.771287 1.772258 0.000000 9 H 2.511855 3.073628 2.503141 0.000000 10 H 2.499542 2.511081 3.071376 1.780179 0.000000 11 C 5.513030 4.660360 4.992454 3.898374 3.477675 12 C 6.491467 5.479853 6.028994 5.041594 4.383854 13 H 7.416261 6.311864 6.993486 6.074979 5.288930 11 12 13 11 C 0.000000 12 C 1.199318 0.000000 13 H 2.263145 1.063834 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7782849 1.5137552 1.2605357 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5907179713 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.86D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000784 -0.000155 -0.000610 Rot= 1.000000 0.000248 0.000026 0.000577 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) = -344.622409232 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0039 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 6 0.001076644 0.005474835 -0.002926134 2 8 -0.000353852 -0.011638275 0.002546082 3 6 -0.003112562 0.013229279 0.003937814 4 8 0.002414272 -0.007066932 -0.003550760 5 6 -0.000013541 0.000008387 -0.000000614 6 1 0.000000368 -0.000002889 -0.000000639 7 1 0.000003269 -0.000002088 -0.000001340 8 1 0.000001657 -0.000001723 0.000001474 9 1 -0.000003174 0.000002067 0.000008365 10 1 -0.000003552 0.000000649 0.000005283 11 6 -0.000011719 -0.000000509 -0.000020175 12 6 0.000003360 -0.000005492 -0.000000080 13 1 -0.000001171 0.000002690 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.013229279 RMS 0.003398113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010000140 RMS 0.001815784 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 11 out of 61 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= -2.55D-07 DEPred=-2.57D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 8.06D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00159 0.00278 0.01899 0.03650 0.03806 Eigenvalues --- 0.04536 0.05567 0.05674 0.05771 0.06344 Eigenvalues --- 0.07701 0.11540 0.13851 0.15888 0.15971 Eigenvalues --- 0.16357 0.16917 0.23315 0.25096 0.27742 Eigenvalues --- 0.31680 0.33820 0.34439 0.34626 0.34685 Eigenvalues --- 0.34803 0.36277 0.38031 0.38894 0.47658 Eigenvalues --- 0.97909 1.059161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.62385461D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81860 0.18140 Iteration 1 RMS(Cart)= 0.00055867 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74728 0.00001 0.00002 -0.00002 0.00001 2.74728 R2 2.85608 0.00001 -0.00001 0.00005 0.00003 2.85611 R3 2.06239 -0.00001 -0.00000 -0.00002 -0.00002 2.06237 R4 2.06631 -0.00000 -0.00000 0.00001 0.00001 2.06632 R5 2.56598 -0.00002 -0.00001 -0.00001 -0.00002 2.56596 R6 2.27215 0.00003 -0.00001 0.00004 0.00003 2.27218 R7 2.73654 -0.00002 0.00003 -0.00008 -0.00005 2.73649 R8 2.06432 0.00000 -0.00000 0.00001 0.00001 2.06433 R9 2.06199 -0.00000 0.00000 -0.00001 -0.00001 2.06198 R10 2.06175 -0.00000 0.00000 -0.00001 -0.00001 2.06175 R11 2.26638 0.00000 -0.00000 0.00000 0.00000 2.26639 R12 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01035 A1 1.88459 0.00000 0.00004 -0.00002 0.00002 1.88461 A2 1.89946 -0.00000 0.00001 -0.00006 -0.00005 1.89942 A3 1.87847 -0.00000 -0.00006 -0.00000 -0.00006 1.87840 A4 1.94998 0.00000 -0.00002 0.00006 0.00003 1.95002 A5 1.94462 -0.00000 -0.00000 -0.00001 -0.00001 1.94461 A6 1.90475 0.00000 0.00003 0.00003 0.00006 1.90481 A7 2.03213 -0.00000 0.00006 -0.00004 0.00002 2.03216 A8 2.17106 0.00008 0.00004 -0.00007 -0.00003 2.17103 A9 1.95756 -0.00015 0.00008 -0.00014 -0.00006 1.95750 A10 2.15012 0.00047 -0.00014 0.00025 0.00011 2.15023 A11 1.91272 -0.00000 0.00002 -0.00004 -0.00001 1.91271 A12 1.93644 -0.00000 -0.00002 0.00000 -0.00002 1.93643 A13 1.93356 -0.00000 0.00001 -0.00001 -0.00000 1.93356 A14 1.89187 0.00000 -0.00000 -0.00001 -0.00002 1.89185 A15 1.89255 0.00000 -0.00001 0.00004 0.00003 1.89258 A16 1.89564 0.00000 -0.00000 0.00003 0.00002 1.89567 A17 3.16775 0.00000 0.00011 -0.00013 -0.00002 3.16772 A18 3.14571 -0.00000 -0.00003 0.00001 -0.00002 3.14569 A19 3.11700 0.00000 0.00004 -0.00005 -0.00001 3.11699 A20 3.14627 0.00000 0.00017 0.00002 0.00019 3.14646 D1 -2.97347 0.00000 0.00078 0.00012 0.00090 -2.97257 D2 -0.85366 0.00000 0.00078 0.00014 0.00093 -0.85273 D3 1.20842 0.00000 0.00079 0.00015 0.00094 1.20936 D4 -3.11498 0.00000 0.00014 -0.00008 0.00007 -3.11491 D5 -1.02640 -0.00000 0.00014 -0.00012 0.00002 -1.02637 D6 1.08059 -0.00000 0.00013 -0.00009 0.00004 1.08063 D7 1.08002 0.00000 0.00011 -0.00002 0.00009 1.08011 D8 -3.11458 0.00000 0.00011 -0.00006 0.00005 -3.11454 D9 -1.00759 0.00000 0.00010 -0.00004 0.00006 -1.00753 D10 -1.05568 -0.00000 0.00010 -0.00010 -0.00001 -1.05568 D11 1.03291 -0.00000 0.00009 -0.00014 -0.00005 1.03286 D12 3.13989 -0.00000 0.00008 -0.00012 -0.00003 3.13986 D13 1.04720 -0.01000 0.00000 0.00000 -0.00000 1.04720 D14 -2.19302 -0.00549 -0.00022 0.00037 0.00015 -2.19287 D15 3.03241 0.00496 -0.00023 0.00039 0.00016 3.03257 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001419 0.001800 YES RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-3.356347D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4538 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3579 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2024 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4481 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.091 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1993 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9792 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.8311 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.6283 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.7259 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4187 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.1343 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4327 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3926 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 112.1601 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.1926 -DE/DX = 0.0005 ! ! A11 A(1,5,6) 109.5911 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.9501 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.785 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.3964 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.435 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6122 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.4986 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.2359 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.5909 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2681 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -170.3673 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -48.9108 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 69.2372 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -178.4753 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -58.8083 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.9133 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.8806 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -178.4523 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -57.7308 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.4859 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 59.1811 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.9027 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 60.0 -DE/DX = -0.01 ! ! D14 D(1,2,3,11) -125.6507 -DE/DX = -0.0055 ! ! D15 D(2,3,4,11) 173.744 -DE/DX = 0.005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02703467 RMS(Int)= 0.00909763 Iteration 2 RMS(Cart)= 0.00049858 RMS(Int)= 0.00909144 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00909144 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00909144 Iteration 1 RMS(Cart)= 0.00955513 RMS(Int)= 0.00321593 Iteration 2 RMS(Cart)= 0.00337959 RMS(Int)= 0.00356395 Iteration 3 RMS(Cart)= 0.00119434 RMS(Int)= 0.00382993 Iteration 4 RMS(Cart)= 0.00042195 RMS(Int)= 0.00393760 Iteration 5 RMS(Cart)= 0.00014906 RMS(Int)= 0.00397716 Iteration 6 RMS(Cart)= 0.00005265 RMS(Int)= 0.00399132 Iteration 7 RMS(Cart)= 0.00001860 RMS(Int)= 0.00399634 Iteration 8 RMS(Cart)= 0.00000657 RMS(Int)= 0.00399812 Iteration 9 RMS(Cart)= 0.00000232 RMS(Int)= 0.00399875 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00399897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049542 -0.208249 0.150455 2 8 0 -0.032106 0.510964 1.413818 3 6 0 1.168781 0.602012 2.040979 4 8 0 2.113071 1.210824 1.612440 5 6 0 -1.400333 0.009413 -0.491657 6 1 0 -1.451927 -0.543284 -1.432540 7 1 0 -2.202743 -0.342345 0.158818 8 1 0 -1.562333 1.067377 -0.703598 9 1 0 0.761297 0.164101 -0.478082 10 1 0 0.122954 -1.265698 0.369045 11 6 0 1.133187 0.046531 3.377831 12 6 0 1.142160 -0.420855 4.482307 13 1 0 1.152521 -0.830790 5.463944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453842 0.000000 3 C 2.390589 1.357848 0.000000 4 O 2.971205 2.265179 1.202489 0.000000 5 C 1.511397 2.398840 3.655923 4.267859 0.000000 6 H 2.141216 3.350982 4.499461 5.005797 1.092427 7 H 2.157389 2.648552 3.975112 4.811611 1.091198 8 H 2.155265 2.671075 3.899776 4.346631 1.091078 9 H 1.091404 2.080646 2.589108 2.700593 2.167201 10 H 1.093497 2.066911 2.716148 3.411708 2.164976 11 C 3.446696 2.330440 1.448101 2.330741 4.625261 12 C 4.497810 3.415086 2.647082 3.441102 5.602653 13 H 5.483218 4.427998 3.710778 4.463735 6.533926 6 7 8 9 10 6 H 0.000000 7 H 1.771022 0.000000 8 H 1.771377 1.772344 0.000000 9 H 2.511921 3.073705 2.503203 0.000000 10 H 2.499568 2.511104 3.071481 1.780290 0.000000 11 C 5.492755 4.652063 4.996600 3.875589 3.434429 12 C 6.459851 5.466909 6.035124 5.009260 4.321048 13 H 7.377486 6.296089 7.000860 6.037428 5.216047 11 12 13 11 C 0.000000 12 C 1.199332 0.000000 13 H 2.263170 1.063845 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6968539 1.5197797 1.2635603 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5318292672 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.87D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.006837 0.039893 -0.004535 Rot= 0.999944 -0.005184 0.000200 -0.009229 Ang= -1.21 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) = -344.620729206 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 6 0.000683413 0.004637276 -0.002252441 2 8 -0.000336368 -0.011941001 0.000374284 3 6 -0.003858326 0.018073089 0.007975391 4 8 0.002695560 -0.008647857 -0.005125879 5 6 0.000042920 -0.000002791 -0.000168115 6 1 -0.000026360 -0.000001506 0.000005203 7 1 0.000083350 -0.000014263 0.000014386 8 1 0.000041481 -0.000039440 0.000042217 9 1 0.000100859 0.000222411 -0.000122725 10 1 -0.000061384 -0.000147276 -0.000256302 11 6 0.000709583 -0.002079439 -0.000735401 12 6 -0.000035959 -0.000164923 0.000216078 13 1 -0.000038769 0.000105720 0.000033305 ------------------------------------------------------------------- Cartesian Forces: Max 0.018073089 RMS 0.004203199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010710389 RMS 0.002026658 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00159 0.00278 0.01899 0.03651 0.03806 Eigenvalues --- 0.04538 0.05567 0.05674 0.05771 0.06344 Eigenvalues --- 0.07700 0.11540 0.13852 0.15887 0.15971 Eigenvalues --- 0.16354 0.16889 0.23315 0.25083 0.27735 Eigenvalues --- 0.31679 0.33820 0.34439 0.34626 0.34685 Eigenvalues --- 0.34803 0.36277 0.38031 0.38888 0.47663 Eigenvalues --- 0.97909 1.059161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.01482951D-04 EMin= 1.58586218D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02722409 RMS(Int)= 0.00031805 Iteration 2 RMS(Cart)= 0.00064316 RMS(Int)= 0.00011165 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011165 Iteration 1 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000421 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74736 0.00007 0.00000 -0.00087 -0.00087 2.74650 R2 2.85613 -0.00009 0.00000 0.00026 0.00026 2.85639 R3 2.06245 0.00022 0.00000 0.00056 0.00056 2.06302 R4 2.06641 0.00008 0.00000 0.00043 0.00043 2.06684 R5 2.56596 0.00111 0.00000 0.00342 0.00342 2.56938 R6 2.27238 -0.00043 0.00000 -0.00103 -0.00103 2.27135 R7 2.73651 0.00036 0.00000 -0.00109 -0.00109 2.73543 R8 2.06439 -0.00000 0.00000 0.00005 0.00005 2.06444 R9 2.06207 -0.00005 0.00000 -0.00020 -0.00020 2.06186 R10 2.06184 -0.00005 0.00000 -0.00029 -0.00029 2.06155 R11 2.26641 0.00025 0.00000 0.00029 0.00029 2.26670 R12 2.01038 -0.00001 0.00000 0.00000 0.00000 2.01038 A1 1.88458 0.00007 0.00000 -0.00008 -0.00008 1.88450 A2 1.89944 -0.00012 0.00000 -0.00156 -0.00156 1.89788 A3 1.87841 0.00024 0.00000 0.00298 0.00298 1.88140 A4 1.95000 -0.00007 0.00000 -0.00087 -0.00087 1.94913 A5 1.94462 -0.00018 0.00000 -0.00095 -0.00095 1.94367 A6 1.90482 0.00008 0.00000 0.00059 0.00059 1.90541 A7 2.03213 0.00040 0.00000 -0.00106 -0.00106 2.03107 A8 2.16984 -0.00037 0.00000 -0.00293 -0.00336 2.16647 A9 1.95944 -0.00001 0.00000 0.00301 0.00257 1.96201 A10 2.14422 0.00134 0.00000 0.00706 0.00663 2.15085 A11 1.91268 0.00006 0.00000 -0.00001 -0.00001 1.91266 A12 1.93642 -0.00010 0.00000 -0.00082 -0.00082 1.93559 A13 1.93357 -0.00005 0.00000 -0.00041 -0.00041 1.93316 A14 1.89188 0.00002 0.00000 -0.00003 -0.00003 1.89185 A15 1.89259 0.00002 0.00000 0.00083 0.00083 1.89342 A16 1.89567 0.00006 0.00000 0.00049 0.00049 1.89616 A17 3.16772 -0.00009 0.00000 -0.00450 -0.00450 3.16322 A18 3.14569 0.00003 0.00000 0.00076 0.00076 3.14644 A19 3.11699 0.00031 0.00000 0.00125 0.00125 3.11823 A20 3.14646 0.00016 0.00000 0.00282 0.00282 3.14928 D1 -2.97257 -0.00000 0.00000 -0.01323 -0.01323 -2.98580 D2 -0.85275 -0.00012 0.00000 -0.01525 -0.01525 -0.86800 D3 1.20936 0.00004 0.00000 -0.01374 -0.01374 1.19563 D4 -3.11491 -0.00012 0.00000 -0.00321 -0.00321 -3.11813 D5 -1.02637 -0.00012 0.00000 -0.00377 -0.00377 -1.03015 D6 1.08064 -0.00015 0.00000 -0.00398 -0.00398 1.07666 D7 1.08011 0.00003 0.00000 -0.00071 -0.00071 1.07940 D8 -3.11454 0.00002 0.00000 -0.00128 -0.00128 -3.11581 D9 -1.00753 -0.00000 0.00000 -0.00148 -0.00148 -1.00901 D10 -1.05569 0.00011 0.00000 -0.00017 -0.00017 -1.05586 D11 1.03285 0.00011 0.00000 -0.00073 -0.00073 1.03212 D12 3.13986 0.00008 0.00000 -0.00094 -0.00094 3.13892 D13 1.15192 -0.01071 0.00000 0.00000 0.00000 1.15192 D14 -2.13551 -0.00343 0.00000 0.05409 0.05403 -2.08148 D15 2.98082 0.00790 0.00000 0.05919 0.05928 3.04010 Item Value Threshold Converged? Maximum Force 0.002621 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.072806 0.001800 NO RMS Displacement 0.027407 0.001200 NO Predicted change in Energy=-1.524561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049624 -0.203394 0.163944 2 8 0 -0.032564 0.548414 1.407655 3 6 0 1.165841 0.636269 2.043876 4 8 0 2.121235 1.218767 1.605025 5 6 0 -1.397647 0.003602 -0.487762 6 1 0 -1.447908 -0.570771 -1.415678 7 1 0 -2.202682 -0.330995 0.168320 8 1 0 -1.555321 1.056908 -0.723992 9 1 0 0.764187 0.151251 -0.471471 10 1 0 0.117663 -1.256437 0.407573 11 6 0 1.131739 0.052961 3.368233 12 6 0 1.136742 -0.438621 4.462346 13 1 0 1.143325 -0.867954 5.435690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453384 0.000000 3 C 2.390927 1.359658 0.000000 4 O 2.968482 2.264328 1.201945 0.000000 5 C 1.511534 2.398516 3.657995 4.270704 0.000000 6 H 2.141348 3.350669 4.500793 5.006583 1.092456 7 H 2.156840 2.649287 3.974953 4.812706 1.091091 8 H 2.154975 2.668572 3.904197 4.355179 1.090926 9 H 1.091702 2.079342 2.592978 2.700557 2.166931 10 H 1.093726 2.068869 2.712655 3.402180 2.164599 11 C 3.424733 2.333439 1.447526 2.333904 4.611824 12 C 4.465316 3.416526 2.646740 3.446802 5.578732 13 H 5.445738 4.428756 3.710471 4.470425 6.504108 6 7 8 9 10 6 H 0.000000 7 H 1.770939 0.000000 8 H 1.771809 1.772448 0.000000 9 H 2.511216 3.073142 2.502818 0.000000 10 H 2.499078 2.509519 3.070974 1.781093 0.000000 11 C 5.470778 4.637372 4.997450 3.858507 3.392400 12 C 6.422541 5.440771 6.031742 4.982900 4.260109 13 H 7.331033 6.263327 6.994960 6.006419 5.146344 11 12 13 11 C 0.000000 12 C 1.199484 0.000000 13 H 2.263316 1.063846 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6116390 1.5310029 1.2692475 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6278195557 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.89D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000450 0.018706 -0.005263 Rot= 1.000000 -0.000671 -0.000254 -0.000529 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) = -344.620881300 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0039 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 6 0.001031638 0.004652725 -0.002610641 2 8 -0.000819999 -0.009788833 0.002370583 3 6 -0.002401071 0.011499443 0.003285739 4 8 0.001973559 -0.006246985 -0.003119342 5 6 0.000143987 -0.000099515 0.000018191 6 1 -0.000003921 0.000038421 0.000005790 7 1 -0.000029151 0.000017185 0.000019875 8 1 -0.000016088 0.000018524 -0.000014190 9 1 0.000039935 -0.000006477 -0.000078526 10 1 0.000037508 -0.000009945 -0.000069430 11 6 0.000065959 -0.000119775 0.000205384 12 6 -0.000052905 0.000095999 0.000004280 13 1 0.000030549 -0.000050768 -0.000017713 ------------------------------------------------------------------- Cartesian Forces: Max 0.011499443 RMS 0.002923008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008785733 RMS 0.001596584 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 12 out of 61 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= -1.52D-04 DEPred=-1.52D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 7.5944D-01 2.5455D-01 Trust test= 9.98D-01 RLast= 8.49D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00278 0.01899 0.03612 0.03808 Eigenvalues --- 0.04612 0.05562 0.05677 0.05773 0.06338 Eigenvalues --- 0.07699 0.11530 0.13854 0.15892 0.15975 Eigenvalues --- 0.16359 0.16999 0.23324 0.25183 0.27736 Eigenvalues --- 0.31676 0.33820 0.34438 0.34623 0.34685 Eigenvalues --- 0.34800 0.36302 0.38031 0.38877 0.47474 Eigenvalues --- 0.97896 1.059201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.04418892D-06 EMin= 1.57632459D-03 Quartic linear search produced a step of 0.00899. Iteration 1 RMS(Cart)= 0.00914327 RMS(Int)= 0.00002542 Iteration 2 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74650 -0.00006 -0.00001 0.00004 0.00004 2.74653 R2 2.85639 -0.00010 0.00000 -0.00040 -0.00040 2.85599 R3 2.06302 0.00007 0.00001 0.00026 0.00026 2.06328 R4 2.06684 -0.00000 0.00000 -0.00007 -0.00006 2.06678 R5 2.56938 0.00016 0.00003 0.00030 0.00033 2.56971 R6 2.27135 -0.00032 -0.00001 -0.00037 -0.00038 2.27097 R7 2.73543 0.00020 -0.00001 0.00055 0.00054 2.73596 R8 2.06444 -0.00002 0.00000 -0.00008 -0.00008 2.06436 R9 2.06186 0.00003 -0.00000 0.00007 0.00006 2.06193 R10 2.06155 0.00002 -0.00000 0.00009 0.00009 2.06164 R11 2.26670 -0.00003 0.00000 -0.00004 -0.00004 2.26666 R12 2.01038 0.00000 0.00000 0.00002 0.00002 2.01040 A1 1.88450 -0.00002 -0.00000 -0.00037 -0.00037 1.88413 A2 1.89788 0.00003 -0.00001 0.00036 0.00034 1.89822 A3 1.88140 0.00004 0.00003 0.00099 0.00102 1.88242 A4 1.94913 -0.00002 -0.00001 -0.00030 -0.00030 1.94883 A5 1.94367 -0.00000 -0.00001 0.00011 0.00010 1.94377 A6 1.90541 -0.00002 0.00001 -0.00073 -0.00073 1.90468 A7 2.03107 -0.00011 -0.00001 -0.00091 -0.00092 2.03015 A8 2.16647 0.00013 -0.00003 0.00027 0.00024 2.16671 A9 1.96201 -0.00007 0.00002 0.00020 0.00022 1.96222 A10 2.15085 0.00027 0.00006 -0.00045 -0.00040 2.15045 A11 1.91266 0.00002 -0.00000 0.00021 0.00021 1.91287 A12 1.93559 0.00001 -0.00001 0.00010 0.00010 1.93569 A13 1.93316 0.00001 -0.00000 -0.00006 -0.00006 1.93310 A14 1.89185 0.00000 -0.00000 0.00028 0.00028 1.89213 A15 1.89342 -0.00002 0.00001 -0.00033 -0.00033 1.89310 A16 1.89616 -0.00002 0.00000 -0.00021 -0.00020 1.89596 A17 3.16322 -0.00000 -0.00004 0.00004 0.00000 3.16323 A18 3.14644 0.00001 0.00001 0.00022 0.00023 3.14667 A19 3.11823 -0.00002 0.00001 -0.00005 -0.00004 3.11820 A20 3.14928 -0.00008 0.00003 -0.00361 -0.00358 3.14570 D1 -2.98580 -0.00001 -0.00012 -0.01455 -0.01467 -3.00047 D2 -0.86800 -0.00004 -0.00014 -0.01492 -0.01505 -0.88305 D3 1.19563 -0.00002 -0.00012 -0.01504 -0.01516 1.18046 D4 -3.11813 -0.00002 -0.00003 -0.00158 -0.00161 -3.11974 D5 -1.03015 0.00000 -0.00003 -0.00104 -0.00107 -1.03122 D6 1.07666 -0.00001 -0.00004 -0.00127 -0.00131 1.07535 D7 1.07940 -0.00003 -0.00001 -0.00161 -0.00162 1.07778 D8 -3.11581 -0.00001 -0.00001 -0.00107 -0.00108 -3.11689 D9 -1.00901 -0.00002 -0.00001 -0.00130 -0.00131 -1.01032 D10 -1.05586 0.00002 -0.00000 -0.00054 -0.00054 -1.05640 D11 1.03212 0.00004 -0.00001 0.00001 0.00001 1.03212 D12 3.13892 0.00003 -0.00001 -0.00022 -0.00023 3.13870 D13 1.15192 -0.00879 0.00000 0.00000 -0.00000 1.15192 D14 -2.08148 -0.00481 0.00049 0.00019 0.00067 -2.08080 D15 3.04010 0.00438 0.00053 0.00025 0.00078 3.04088 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.020762 0.001800 NO RMS Displacement 0.009146 0.001200 NO Predicted change in Energy=-1.096058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046929 -0.198474 0.161264 2 8 0 -0.027463 0.555389 1.403717 3 6 0 1.170554 0.634580 2.042173 4 8 0 2.131442 1.208490 1.604554 5 6 0 -1.399119 0.001127 -0.483597 6 1 0 -1.451097 -0.573430 -1.411255 7 1 0 -2.199150 -0.337324 0.176671 8 1 0 -1.563536 1.053570 -0.719292 9 1 0 0.761736 0.159246 -0.479214 10 1 0 0.127187 -1.250450 0.404567 11 6 0 1.129757 0.052804 3.367325 12 6 0 1.129265 -0.437605 4.461955 13 1 0 1.132338 -0.867923 5.434892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453402 0.000000 3 C 2.390411 1.359832 0.000000 4 O 2.967816 2.264453 1.201744 0.000000 5 C 1.511325 2.398041 3.658414 4.275858 0.000000 6 H 2.141283 3.350378 4.500945 5.010481 1.092413 7 H 2.156750 2.649302 3.972354 4.814812 1.091125 8 H 2.154783 2.667372 3.908516 4.367737 1.090972 9 H 1.091841 2.079711 2.598166 2.705383 2.166637 10 H 1.093694 2.069607 2.706235 3.391665 2.164461 11 C 3.424406 2.333989 1.447810 2.333740 4.607329 12 C 4.465038 3.417145 2.647004 3.446553 5.571687 13 H 5.445179 4.429596 3.710730 4.470032 6.495539 6 7 8 9 10 6 H 0.000000 7 H 1.771112 0.000000 8 H 1.771604 1.772383 0.000000 9 H 2.510407 3.073046 2.502868 0.000000 10 H 2.499309 2.509497 3.070849 1.780720 0.000000 11 C 5.466973 4.627536 4.995578 3.865570 3.388444 12 C 6.416488 5.426975 6.026617 4.990638 4.257614 13 H 7.323290 6.247338 6.988122 6.014072 5.144008 11 12 13 11 C 0.000000 12 C 1.199465 0.000000 13 H 2.263311 1.063855 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5922573 1.5331686 1.2696304 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6326157944 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.89D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.002732 -0.001940 -0.001033 Rot= 0.999998 0.000821 0.000211 0.001982 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) = -344.620882169 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0039 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 6 0.001183899 0.004691590 -0.002749438 2 8 -0.000775028 -0.009851861 0.002432541 3 6 -0.002504998 0.011332801 0.003484712 4 8 0.002095207 -0.006102557 -0.003231487 5 6 0.000013088 -0.000026522 0.000014023 6 1 -0.000001109 0.000005058 0.000000172 7 1 -0.000015214 0.000009670 -0.000006124 8 1 -0.000009667 0.000006188 -0.000003628 9 1 0.000016664 -0.000012702 0.000010405 10 1 0.000007174 -0.000023092 0.000012869 11 6 -0.000013898 -0.000020104 0.000037275 12 6 0.000009533 -0.000020451 -0.000003520 13 1 -0.000005652 0.000011984 0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.011332801 RMS 0.002924165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008751386 RMS 0.001588849 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 12 out of 61 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= -8.70D-07 DEPred=-1.10D-06 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 7.5944D-01 7.9433D-02 Trust test= 7.93D-01 RLast= 2.65D-02 DXMaxT set to 4.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00208 0.00284 0.01949 0.03579 0.03809 Eigenvalues --- 0.04599 0.05441 0.05659 0.05774 0.06365 Eigenvalues --- 0.07704 0.11586 0.13849 0.15832 0.15914 Eigenvalues --- 0.16364 0.17146 0.23288 0.24750 0.27736 Eigenvalues --- 0.31869 0.33791 0.33931 0.34600 0.34686 Eigenvalues --- 0.34755 0.35470 0.38037 0.38924 0.45852 Eigenvalues --- 0.96411 1.059231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.30872910D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74757 0.25243 Iteration 1 RMS(Cart)= 0.00248713 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74653 -0.00010 -0.00001 -0.00033 -0.00033 2.74620 R2 2.85599 0.00001 0.00010 -0.00006 0.00004 2.85603 R3 2.06328 0.00000 -0.00007 0.00007 0.00001 2.06329 R4 2.06678 0.00003 0.00002 0.00008 0.00010 2.06688 R5 2.56971 0.00007 -0.00008 0.00032 0.00024 2.56995 R6 2.27097 -0.00006 0.00010 -0.00021 -0.00012 2.27085 R7 2.73596 0.00004 -0.00014 0.00025 0.00012 2.73608 R8 2.06436 -0.00000 0.00002 -0.00003 -0.00001 2.06436 R9 2.06193 0.00000 -0.00002 0.00003 0.00002 2.06194 R10 2.06164 0.00001 -0.00002 0.00005 0.00003 2.06167 R11 2.26666 0.00000 0.00001 -0.00001 0.00000 2.26666 R12 2.01040 -0.00000 -0.00000 -0.00000 -0.00001 2.01039 A1 1.88413 0.00002 0.00009 0.00013 0.00022 1.88435 A2 1.89822 -0.00001 -0.00009 0.00006 -0.00003 1.89819 A3 1.88242 -0.00001 -0.00026 0.00011 -0.00015 1.88227 A4 1.94883 0.00001 0.00008 0.00001 0.00009 1.94892 A5 1.94377 0.00000 -0.00003 -0.00003 -0.00006 1.94372 A6 1.90468 -0.00001 0.00018 -0.00026 -0.00008 1.90461 A7 2.03015 -0.00004 0.00023 -0.00036 -0.00013 2.03003 A8 2.16671 0.00010 -0.00006 0.00011 0.00004 2.16676 A9 1.96222 -0.00014 -0.00005 -0.00013 -0.00018 1.96204 A10 2.15045 0.00037 0.00010 0.00005 0.00015 2.15060 A11 1.91287 -0.00000 -0.00005 0.00008 0.00002 1.91290 A12 1.93569 0.00002 -0.00002 0.00016 0.00014 1.93582 A13 1.93310 0.00001 0.00002 0.00002 0.00003 1.93313 A14 1.89213 -0.00001 -0.00007 0.00004 -0.00003 1.89210 A15 1.89310 -0.00001 0.00008 -0.00014 -0.00006 1.89303 A16 1.89596 -0.00002 0.00005 -0.00016 -0.00011 1.89585 A17 3.16323 -0.00000 -0.00000 -0.00006 -0.00006 3.16317 A18 3.14667 0.00000 -0.00006 0.00006 0.00001 3.14668 A19 3.11820 0.00001 0.00001 -0.00009 -0.00008 3.11811 A20 3.14570 0.00002 0.00090 -0.00054 0.00037 3.14607 D1 -3.00047 0.00000 0.00370 0.00007 0.00378 -2.99669 D2 -0.88305 0.00002 0.00380 0.00020 0.00400 -0.87905 D3 1.18046 0.00000 0.00383 -0.00002 0.00381 1.18427 D4 -3.11974 0.00000 0.00041 -0.00006 0.00035 -3.11939 D5 -1.03122 0.00001 0.00027 0.00014 0.00041 -1.03081 D6 1.07535 0.00001 0.00033 0.00006 0.00039 1.07574 D7 1.07778 -0.00000 0.00041 -0.00022 0.00019 1.07797 D8 -3.11689 -0.00000 0.00027 -0.00002 0.00025 -3.11663 D9 -1.01032 -0.00000 0.00033 -0.00010 0.00023 -1.01009 D10 -1.05640 -0.00000 0.00014 0.00013 0.00027 -1.05613 D11 1.03212 0.00000 -0.00000 0.00033 0.00033 1.03246 D12 3.13870 -0.00000 0.00006 0.00025 0.00031 3.13900 D13 1.15192 -0.00875 0.00000 0.00000 -0.00000 1.15192 D14 -2.08080 -0.00480 -0.00017 0.00031 0.00014 -2.08066 D15 3.04088 0.00434 -0.00020 0.00034 0.00014 3.04102 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005758 0.001800 NO RMS Displacement 0.002488 0.001200 NO Predicted change in Energy=-1.235797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047737 -0.199575 0.162332 2 8 0 -0.029063 0.554023 1.404751 3 6 0 1.169325 0.635335 2.042514 4 8 0 2.128836 1.211081 1.604458 5 6 0 -1.398675 0.001665 -0.484687 6 1 0 -1.450009 -0.573061 -1.412272 7 1 0 -2.200292 -0.335443 0.174359 8 1 0 -1.561337 1.054264 -0.720969 9 1 0 0.762454 0.157042 -0.476842 10 1 0 0.124658 -1.251820 0.405925 11 6 0 1.130262 0.052968 3.367525 12 6 0 1.131178 -0.437961 4.461922 13 1 0 1.135385 -0.868519 5.434745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453225 0.000000 3 C 2.390271 1.359958 0.000000 4 O 2.967683 2.264538 1.201682 0.000000 5 C 1.511345 2.398106 3.658265 4.274406 0.000000 6 H 2.141316 3.350377 4.500741 5.009187 1.092410 7 H 2.156872 2.649387 3.973251 4.814381 1.091134 8 H 2.154836 2.667732 3.907538 4.364583 1.090987 9 H 1.091845 2.079539 2.596432 2.703665 2.166721 10 H 1.093745 2.069384 2.707601 3.393978 2.164476 11 C 3.424138 2.334004 1.447872 2.333834 4.608437 12 C 4.464655 3.417088 2.647066 3.446703 5.573362 13 H 5.444778 4.429494 3.710790 4.470210 6.497565 6 7 8 9 10 6 H 0.000000 7 H 1.771097 0.000000 8 H 1.771575 1.772332 0.000000 9 H 2.510592 3.073185 2.502921 0.000000 10 H 2.499226 2.509733 3.070911 1.780716 0.000000 11 C 5.467739 4.630309 4.996307 3.863324 3.388921 12 C 6.417705 5.430690 6.028162 4.988123 4.257530 13 H 7.324834 6.251605 6.990152 6.011464 5.143687 11 12 13 11 C 0.000000 12 C 1.199465 0.000000 13 H 2.263308 1.063852 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5967451 1.5327185 1.2696004 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6339187511 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.89D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000858 0.000639 0.000259 Rot= 1.000000 -0.000205 -0.000065 -0.000503 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) = -344.620882295 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0039 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 6 0.001175737 0.004607871 -0.002783658 2 8 -0.000683042 -0.009778369 0.002500928 3 6 -0.002642477 0.011246657 0.003542074 4 8 0.002142895 -0.006064138 -0.003255110 5 6 0.000008109 -0.000001888 0.000001205 6 1 0.000000284 -0.000000470 0.000000450 7 1 -0.000000413 0.000001480 -0.000000060 8 1 -0.000001973 0.000001175 -0.000000289 9 1 -0.000001820 -0.000004817 -0.000008264 10 1 0.000000771 -0.000004933 -0.000003159 11 6 -0.000000184 -0.000000119 0.000006504 12 6 0.000004954 -0.000006974 -0.000002709 13 1 -0.000002842 0.000004525 0.000002087 ------------------------------------------------------------------- Cartesian Forces: Max 0.011246657 RMS 0.002911865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008747914 RMS 0.001588083 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 12 out of 61 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= -1.26D-07 DEPred=-1.24D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.80D-03 DXMaxT set to 4.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00214 0.00287 0.01914 0.03659 0.03810 Eigenvalues --- 0.04574 0.05242 0.05672 0.05776 0.06358 Eigenvalues --- 0.07703 0.11703 0.13930 0.15793 0.15945 Eigenvalues --- 0.16364 0.17312 0.23262 0.24752 0.27547 Eigenvalues --- 0.31955 0.32556 0.33924 0.34601 0.34686 Eigenvalues --- 0.34747 0.35233 0.38035 0.38904 0.45113 Eigenvalues --- 0.96103 1.059211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.22107799D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87032 0.10208 0.02759 Iteration 1 RMS(Cart)= 0.00013679 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74620 -0.00001 0.00004 -0.00008 -0.00004 2.74616 R2 2.85603 -0.00001 0.00001 -0.00003 -0.00002 2.85601 R3 2.06329 0.00000 -0.00001 0.00002 0.00001 2.06330 R4 2.06688 0.00000 -0.00001 0.00003 0.00002 2.06689 R5 2.56995 0.00001 -0.00004 0.00006 0.00002 2.56997 R6 2.27085 -0.00001 0.00003 -0.00004 -0.00002 2.27083 R7 2.73608 0.00001 -0.00003 0.00006 0.00003 2.73611 R8 2.06436 0.00000 0.00000 -0.00000 -0.00000 2.06435 R9 2.06194 -0.00000 -0.00000 0.00000 -0.00000 2.06194 R10 2.06167 0.00000 -0.00001 0.00001 0.00001 2.06167 R11 2.26666 0.00000 0.00000 -0.00000 0.00000 2.26666 R12 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A1 1.88435 -0.00000 -0.00002 0.00003 0.00001 1.88436 A2 1.89819 0.00001 -0.00001 0.00008 0.00007 1.89826 A3 1.88227 0.00000 -0.00001 0.00004 0.00003 1.88230 A4 1.94892 -0.00001 -0.00000 -0.00004 -0.00005 1.94887 A5 1.94372 -0.00000 0.00000 -0.00002 -0.00002 1.94370 A6 1.90461 -0.00000 0.00003 -0.00007 -0.00004 1.90456 A7 2.03003 0.00000 0.00004 -0.00005 -0.00000 2.03002 A8 2.16676 0.00008 -0.00001 0.00003 0.00002 2.16678 A9 1.96204 -0.00011 0.00002 -0.00003 -0.00002 1.96203 A10 2.15060 0.00036 -0.00001 0.00000 -0.00001 2.15059 A11 1.91290 -0.00000 -0.00001 0.00000 -0.00001 1.91289 A12 1.93582 0.00000 -0.00002 0.00003 0.00001 1.93583 A13 1.93313 0.00000 -0.00000 0.00002 0.00002 1.93315 A14 1.89210 0.00000 -0.00000 0.00001 0.00000 1.89210 A15 1.89303 -0.00000 0.00002 -0.00002 -0.00001 1.89303 A16 1.89585 -0.00000 0.00002 -0.00004 -0.00002 1.89583 A17 3.16317 0.00000 0.00001 0.00002 0.00003 3.16320 A18 3.14668 -0.00000 -0.00001 -0.00002 -0.00003 3.14665 A19 3.11811 0.00000 0.00001 0.00003 0.00004 3.11815 A20 3.14607 0.00001 0.00005 0.00032 0.00038 3.14645 D1 -2.99669 0.00000 -0.00008 -0.00003 -0.00011 -2.99680 D2 -0.87905 -0.00000 -0.00010 -0.00002 -0.00012 -0.87917 D3 1.18427 0.00000 -0.00008 -0.00004 -0.00011 1.18416 D4 -3.11939 0.00000 -0.00000 0.00004 0.00004 -3.11935 D5 -1.03081 0.00000 -0.00002 0.00006 0.00004 -1.03077 D6 1.07574 0.00000 -0.00001 0.00005 0.00004 1.07578 D7 1.07797 -0.00000 0.00002 -0.00005 -0.00003 1.07794 D8 -3.11663 -0.00000 -0.00000 -0.00002 -0.00003 -3.11666 D9 -1.01009 -0.00000 0.00001 -0.00004 -0.00003 -1.01012 D10 -1.05613 0.00000 -0.00002 0.00009 0.00007 -1.05606 D11 1.03246 0.00000 -0.00004 0.00012 0.00007 1.03253 D12 3.13900 0.00000 -0.00003 0.00010 0.00007 3.13907 D13 1.15192 -0.00875 0.00000 0.00000 0.00000 1.15192 D14 -2.08066 -0.00480 -0.00004 -0.00003 -0.00006 -2.08072 D15 3.04102 0.00433 -0.00004 -0.00003 -0.00007 3.04095 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-2.626415D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4532 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5113 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.36 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2017 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4479 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.091 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1995 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0639 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9654 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.7584 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.846 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.6647 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.3668 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.1259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.312 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.1461 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 112.4168 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.2201 -DE/DX = 0.0004 ! ! A11 A(1,5,6) 109.6009 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.9145 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.7602 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4093 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4629 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6241 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.2363 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.2914 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.6546 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2566 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -171.6977 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -50.3661 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 67.8537 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -178.7279 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -59.0609 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.6353 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.763 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -178.57 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -57.8738 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.5116 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 59.1554 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.8516 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 65.9999 -DE/DX = -0.0087 ! ! D14 D(1,2,3,11) -119.213 -DE/DX = -0.0048 ! ! D15 D(2,3,4,11) 174.2378 -DE/DX = 0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02710743 RMS(Int)= 0.00909458 Iteration 2 RMS(Cart)= 0.00051115 RMS(Int)= 0.00908830 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00908830 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00908830 Iteration 1 RMS(Cart)= 0.00957091 RMS(Int)= 0.00321255 Iteration 2 RMS(Cart)= 0.00338258 RMS(Int)= 0.00356012 Iteration 3 RMS(Cart)= 0.00119461 RMS(Int)= 0.00382557 Iteration 4 RMS(Cart)= 0.00042179 RMS(Int)= 0.00393295 Iteration 5 RMS(Cart)= 0.00014891 RMS(Int)= 0.00397238 Iteration 6 RMS(Cart)= 0.00005257 RMS(Int)= 0.00398648 Iteration 7 RMS(Cart)= 0.00001856 RMS(Int)= 0.00399148 Iteration 8 RMS(Cart)= 0.00000655 RMS(Int)= 0.00399325 Iteration 9 RMS(Cart)= 0.00000231 RMS(Int)= 0.00399388 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00399410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052310 -0.209388 0.176588 2 8 0 -0.024916 0.582483 1.394831 3 6 0 1.171042 0.658068 2.037865 4 8 0 2.113432 1.286070 1.635633 5 6 0 -1.394623 0.000236 -0.485537 6 1 0 -1.452717 -0.602300 -1.394934 7 1 0 -2.207362 -0.298632 0.178393 8 1 0 -1.533062 1.048135 -0.755923 9 1 0 0.769268 0.109408 -0.468090 10 1 0 0.095814 -1.256938 0.454256 11 6 0 1.133540 0.051175 3.351901 12 6 0 1.135814 -0.459996 4.437003 13 1 0 1.141065 -0.908321 5.401774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453247 0.000000 3 C 2.390277 1.359971 0.000000 4 O 3.009259 2.263967 1.201780 0.000000 5 C 1.511342 2.398102 3.658270 4.296414 0.000000 6 H 2.141308 3.350391 4.500750 5.046552 1.092441 7 H 2.156900 2.649369 3.973226 4.827431 1.091178 8 H 2.154894 2.667786 3.907631 4.367273 1.091039 9 H 1.091893 2.079664 2.596586 2.759884 2.166713 10 H 1.093801 2.069475 2.707615 3.454464 2.164509 11 C 3.399522 2.335473 1.447901 2.330393 4.595665 12 C 4.430077 3.418899 2.647106 3.442696 5.553947 13 H 5.405111 4.431433 3.710843 4.465945 6.474227 6 7 8 9 10 6 H 0.000000 7 H 1.771175 0.000000 8 H 1.771645 1.772401 0.000000 9 H 2.510535 3.073233 2.502954 0.000000 10 H 2.499200 2.509795 3.071014 1.780777 0.000000 11 C 5.445016 4.621163 4.997891 3.837763 3.344306 12 C 6.382181 5.416514 6.030244 4.951618 4.192731 13 H 7.281249 6.234372 6.992560 5.969029 5.068729 11 12 13 11 C 0.000000 12 C 1.199478 0.000000 13 H 2.263331 1.063863 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5130328 1.5403404 1.2724809 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5842829264 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.90D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.008142 0.038881 -0.005333 Rot= 0.999950 -0.005006 0.000242 -0.008705 Ang= -1.15 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) = -344.619424701 A.U. after 12 cycles NFock= 12 Conv=0.19D-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 6 0.000710693 0.003675228 -0.001938912 2 8 -0.000362109 -0.009808989 0.000082168 3 6 -0.003564884 0.015919790 0.007686395 4 8 0.002352606 -0.007536793 -0.004777338 5 6 0.000026989 -0.000005707 -0.000151032 6 1 -0.000023566 0.000001704 0.000007512 7 1 0.000075522 -0.000012373 0.000011635 8 1 0.000033356 -0.000038529 0.000043251 9 1 0.000087731 0.000191494 -0.000121043 10 1 -0.000025380 -0.000168087 -0.000266438 11 6 0.000766719 -0.002168001 -0.000799175 12 6 -0.000038365 -0.000158835 0.000182591 13 1 -0.000039313 0.000109098 0.000040387 ------------------------------------------------------------------- Cartesian Forces: Max 0.015919790 RMS 0.003688899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009220979 RMS 0.001775257 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00214 0.00287 0.01914 0.03660 0.03810 Eigenvalues --- 0.04576 0.05242 0.05673 0.05776 0.06357 Eigenvalues --- 0.07703 0.11702 0.13930 0.15793 0.15945 Eigenvalues --- 0.16361 0.17285 0.23262 0.24740 0.27540 Eigenvalues --- 0.31955 0.32554 0.33924 0.34601 0.34686 Eigenvalues --- 0.34747 0.35233 0.38035 0.38897 0.45119 Eigenvalues --- 0.96103 1.059211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.33869334D-04 EMin= 2.14035006D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03065101 RMS(Int)= 0.00040177 Iteration 2 RMS(Cart)= 0.00092334 RMS(Int)= 0.00012334 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00012334 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74624 0.00002 0.00000 -0.00159 -0.00159 2.74465 R2 2.85602 -0.00007 0.00000 -0.00020 -0.00020 2.85583 R3 2.06338 0.00019 0.00000 0.00084 0.00084 2.06422 R4 2.06699 0.00009 0.00000 0.00059 0.00059 2.06757 R5 2.56997 0.00098 0.00000 0.00366 0.00366 2.57363 R6 2.27104 -0.00049 0.00000 -0.00167 -0.00167 2.26937 R7 2.73614 0.00039 0.00000 -0.00006 -0.00006 2.73608 R8 2.06441 -0.00001 0.00000 -0.00005 -0.00005 2.06436 R9 2.06203 -0.00005 0.00000 -0.00012 -0.00012 2.06191 R10 2.06177 -0.00005 0.00000 -0.00011 -0.00011 2.06166 R11 2.26668 0.00022 0.00000 0.00023 0.00023 2.26691 R12 2.01041 -0.00001 0.00000 0.00001 0.00001 2.01042 A1 1.88433 0.00003 0.00000 -0.00043 -0.00043 1.88390 A2 1.89829 -0.00011 0.00000 -0.00070 -0.00070 1.89759 A3 1.88231 0.00026 0.00000 0.00435 0.00435 1.88666 A4 1.94886 -0.00005 0.00000 -0.00126 -0.00127 1.94759 A5 1.94371 -0.00017 0.00000 -0.00081 -0.00081 1.94289 A6 1.90457 0.00005 0.00000 -0.00093 -0.00093 1.90364 A7 2.02999 0.00044 0.00000 -0.00212 -0.00212 2.02788 A8 2.16564 -0.00043 0.00000 -0.00252 -0.00300 2.16264 A9 1.96388 0.00005 0.00000 0.00381 0.00332 1.96720 A10 2.14492 0.00121 0.00000 0.00586 0.00538 2.15029 A11 1.91286 0.00006 0.00000 0.00013 0.00013 1.91298 A12 1.93582 -0.00009 0.00000 -0.00040 -0.00040 1.93542 A13 1.93316 -0.00004 0.00000 -0.00025 -0.00025 1.93291 A14 1.89213 0.00001 0.00000 0.00028 0.00028 1.89240 A15 1.89304 0.00001 0.00000 0.00030 0.00030 1.89334 A16 1.89583 0.00005 0.00000 -0.00003 -0.00003 1.89580 A17 3.16320 -0.00008 0.00000 -0.00410 -0.00410 3.15909 A18 3.14665 0.00003 0.00000 0.00098 0.00098 3.14763 A19 3.11815 0.00034 0.00000 0.00192 0.00192 3.12007 A20 3.14645 0.00017 0.00000 0.00271 0.00271 3.14916 D1 -2.99680 -0.00003 0.00000 -0.03204 -0.03203 -3.02883 D2 -0.87919 -0.00014 0.00000 -0.03423 -0.03423 -0.91342 D3 1.18416 0.00001 0.00000 -0.03329 -0.03329 1.15088 D4 -3.11935 -0.00012 0.00000 -0.00479 -0.00479 -3.12414 D5 -1.03076 -0.00013 0.00000 -0.00462 -0.00462 -1.03538 D6 1.07578 -0.00015 0.00000 -0.00509 -0.00509 1.07069 D7 1.07794 0.00003 0.00000 -0.00290 -0.00290 1.07504 D8 -3.11666 0.00002 0.00000 -0.00272 -0.00272 -3.11939 D9 -1.01012 -0.00000 0.00000 -0.00319 -0.00319 -1.01331 D10 -1.05606 0.00012 0.00000 -0.00022 -0.00022 -1.05628 D11 1.03253 0.00011 0.00000 -0.00004 -0.00004 1.03248 D12 3.13907 0.00009 0.00000 -0.00051 -0.00051 3.13856 D13 1.25664 -0.00922 0.00000 0.00000 0.00000 1.25664 D14 -2.02343 -0.00250 0.00000 0.05682 0.05678 -1.96664 D15 2.98916 0.00729 0.00000 0.06229 0.06236 3.05152 Item Value Threshold Converged? Maximum Force 0.002737 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.084987 0.001800 NO RMS Displacement 0.030971 0.001200 NO Predicted change in Energy=-1.690085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048262 -0.197975 0.187230 2 8 0 -0.017786 0.627457 1.381895 3 6 0 1.173599 0.690418 2.038725 4 8 0 2.134341 1.282714 1.628460 5 6 0 -1.393456 -0.008900 -0.474997 6 1 0 -1.452559 -0.632998 -1.369633 7 1 0 -2.202532 -0.294714 0.198973 8 1 0 -1.536474 1.031852 -0.769313 9 1 0 0.769549 0.106065 -0.469998 10 1 0 0.103743 -1.238566 0.489131 11 6 0 1.128920 0.056456 3.339655 12 6 0 1.120217 -0.477626 4.413767 13 1 0 1.115685 -0.944182 5.369866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452408 0.000000 3 C 2.389606 1.361906 0.000000 4 O 3.005551 2.263142 1.200899 0.000000 5 C 1.511239 2.396970 3.660275 4.305595 0.000000 6 H 2.141289 3.349362 4.501670 5.052165 1.092413 7 H 2.156473 2.650060 3.969059 4.831168 1.091114 8 H 2.154582 2.664140 3.917416 4.391712 1.090981 9 H 1.092339 2.078763 2.607377 2.765988 2.166064 10 H 1.094112 2.072158 2.695703 3.431946 2.164076 11 C 3.374651 2.339615 1.447869 2.332974 4.573644 12 C 4.393991 3.421769 2.647263 3.447488 5.517089 13 H 5.363889 4.433815 3.711034 4.471559 6.429072 6 7 8 9 10 6 H 0.000000 7 H 1.771276 0.000000 8 H 1.771765 1.772283 0.000000 9 H 2.508649 3.072688 2.502881 0.000000 10 H 2.498758 2.508775 3.070633 1.780803 0.000000 11 C 5.414497 4.591925 4.993930 3.826887 3.294474 12 C 6.331748 5.370159 6.016714 4.931006 4.124926 13 H 7.218972 6.178228 6.973390 5.943639 4.993222 11 12 13 11 C 0.000000 12 C 1.199598 0.000000 13 H 2.263451 1.063871 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4040613 1.5562636 1.2794449 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7184993921 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.92D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003344 0.016831 -0.007442 Rot= 0.999998 0.000171 0.000026 0.001753 Ang= 0.20 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) = -344.619594135 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0039 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 6 0.001197580 0.003449516 -0.002482550 2 8 -0.000764214 -0.007554895 0.002328442 3 6 -0.002169251 0.008861804 0.003046569 4 8 0.001875421 -0.004761464 -0.002884448 5 6 -0.000063668 0.000011402 -0.000016779 6 1 -0.000003386 -0.000000769 -0.000005253 7 1 0.000004455 -0.000009694 0.000001023 8 1 0.000015240 -0.000008834 0.000007100 9 1 0.000017420 0.000039636 0.000056697 10 1 -0.000011765 0.000016687 0.000011510 11 6 -0.000079253 -0.000085049 -0.000064038 12 6 -0.000050772 0.000092906 0.000025317 13 1 0.000032193 -0.000051246 -0.000023590 ------------------------------------------------------------------- Cartesian Forces: Max 0.008861804 RMS 0.002318545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007104381 RMS 0.001290218 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 13 out of 61 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= -1.69D-04 DEPred=-1.69D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 7.5944D-01 3.0946D-01 Trust test= 1.00D+00 RLast= 1.03D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00287 0.01911 0.03613 0.03811 Eigenvalues --- 0.04567 0.05253 0.05675 0.05778 0.06358 Eigenvalues --- 0.07703 0.11702 0.13918 0.15793 0.15945 Eigenvalues --- 0.16364 0.17312 0.23279 0.24763 0.27554 Eigenvalues --- 0.31966 0.32563 0.33925 0.34601 0.34686 Eigenvalues --- 0.34747 0.35234 0.38035 0.38909 0.45204 Eigenvalues --- 0.96123 1.059241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.79406611D-07 EMin= 2.15269811D-03 Quartic linear search produced a step of 0.01587. Iteration 1 RMS(Cart)= 0.00141382 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74465 -0.00001 -0.00003 0.00000 -0.00002 2.74463 R2 2.85583 0.00005 -0.00000 0.00016 0.00016 2.85599 R3 2.06422 -0.00001 0.00001 -0.00005 -0.00003 2.06419 R4 2.06757 -0.00001 0.00001 -0.00004 -0.00003 2.06754 R5 2.57363 -0.00011 0.00006 -0.00016 -0.00010 2.57353 R6 2.26937 0.00014 -0.00003 0.00018 0.00015 2.26952 R7 2.73608 -0.00003 -0.00000 -0.00018 -0.00018 2.73590 R8 2.06436 0.00001 -0.00000 0.00002 0.00002 2.06438 R9 2.06191 -0.00000 -0.00000 -0.00000 -0.00001 2.06190 R10 2.06166 -0.00001 -0.00000 -0.00006 -0.00006 2.06160 R11 2.26691 -0.00002 0.00000 -0.00001 -0.00001 2.26690 R12 2.01042 0.00000 0.00000 0.00001 0.00001 2.01043 A1 1.88390 0.00003 -0.00001 0.00012 0.00011 1.88401 A2 1.89759 -0.00007 -0.00001 -0.00051 -0.00052 1.89706 A3 1.88666 -0.00001 0.00007 -0.00016 -0.00009 1.88657 A4 1.94759 0.00004 -0.00002 0.00033 0.00031 1.94790 A5 1.94289 -0.00001 -0.00001 -0.00004 -0.00005 1.94285 A6 1.90364 0.00001 -0.00001 0.00022 0.00021 1.90385 A7 2.02788 -0.00008 -0.00003 -0.00022 -0.00026 2.02762 A8 2.16264 0.00007 -0.00005 0.00007 0.00001 2.16265 A9 1.96720 -0.00023 0.00005 -0.00063 -0.00058 1.96662 A10 2.15029 0.00041 0.00009 0.00058 0.00066 2.15095 A11 1.91298 0.00001 0.00000 0.00005 0.00005 1.91304 A12 1.93542 -0.00001 -0.00001 -0.00007 -0.00007 1.93534 A13 1.93291 -0.00002 -0.00000 -0.00017 -0.00017 1.93274 A14 1.89240 -0.00000 0.00000 -0.00003 -0.00003 1.89238 A15 1.89334 0.00000 0.00000 0.00009 0.00009 1.89343 A16 1.89580 0.00001 -0.00000 0.00013 0.00013 1.89594 A17 3.15909 0.00001 -0.00007 -0.00009 -0.00015 3.15894 A18 3.14763 0.00001 0.00002 0.00005 0.00007 3.14770 A19 3.12007 -0.00003 0.00003 -0.00008 -0.00005 3.12002 A20 3.14916 -0.00009 0.00004 -0.00431 -0.00427 3.14489 D1 -3.02883 -0.00001 -0.00051 0.00068 0.00018 -3.02866 D2 -0.91342 0.00002 -0.00054 0.00085 0.00031 -0.91311 D3 1.15088 -0.00001 -0.00053 0.00075 0.00022 1.15110 D4 -3.12414 -0.00002 -0.00008 -0.00042 -0.00049 -3.12464 D5 -1.03538 -0.00002 -0.00007 -0.00047 -0.00054 -1.03592 D6 1.07069 -0.00002 -0.00008 -0.00045 -0.00053 1.07016 D7 1.07504 0.00002 -0.00005 -0.00006 -0.00011 1.07493 D8 -3.11939 0.00002 -0.00004 -0.00011 -0.00015 -3.11954 D9 -1.01331 0.00002 -0.00005 -0.00009 -0.00015 -1.01346 D10 -1.05628 -0.00001 -0.00000 -0.00056 -0.00056 -1.05684 D11 1.03248 -0.00001 -0.00000 -0.00060 -0.00061 1.03188 D12 3.13856 -0.00001 -0.00001 -0.00059 -0.00060 3.13796 D13 1.25664 -0.00710 0.00000 0.00000 -0.00000 1.25664 D14 -1.96664 -0.00384 0.00090 0.00033 0.00123 -1.96541 D15 3.05152 0.00357 0.00099 0.00031 0.00130 3.05282 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004753 0.001800 NO RMS Displacement 0.001414 0.001200 NO Predicted change in Energy=-4.412897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048305 -0.198007 0.188052 2 8 0 -0.017735 0.628583 1.381898 3 6 0 1.173693 0.691656 2.038528 4 8 0 2.134710 1.283219 1.627613 5 6 0 -1.393317 -0.009129 -0.474795 6 1 0 -1.452246 -0.633732 -1.369105 7 1 0 -2.202610 -0.294498 0.199099 8 1 0 -1.535934 1.031490 -0.769659 9 1 0 0.769994 0.105348 -0.468857 10 1 0 0.103168 -1.238326 0.491102 11 6 0 1.128526 0.057320 3.339154 12 6 0 1.119282 -0.477224 4.413025 13 1 0 1.115760 -0.946698 5.367703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452396 0.000000 3 C 2.389360 1.361853 0.000000 4 O 3.005315 2.263171 1.200979 0.000000 5 C 1.511324 2.397125 3.660251 4.305491 0.000000 6 H 2.141411 3.349518 4.501574 5.051858 1.092425 7 H 2.156493 2.650429 3.969311 4.831375 1.091111 8 H 2.154510 2.663918 3.917076 4.391345 1.090950 9 H 1.092321 2.078361 2.606475 2.764962 2.166346 10 H 1.094096 2.072072 2.695438 3.431765 2.164105 11 C 3.373362 2.339040 1.447774 2.333368 4.572780 12 C 4.392223 3.421016 2.647164 3.448010 5.515710 13 H 5.361378 4.433166 3.710925 4.472031 6.427230 6 7 8 9 10 6 H 0.000000 7 H 1.771267 0.000000 8 H 1.771808 1.772341 0.000000 9 H 2.508990 3.072851 2.503103 0.000000 10 H 2.499042 2.508524 3.070544 1.780909 0.000000 11 C 5.413468 4.591318 4.993065 3.825153 3.292637 12 C 6.330109 5.368942 6.015530 4.928911 4.122287 13 H 7.216452 6.176683 6.972225 5.940689 4.989151 11 12 13 11 C 0.000000 12 C 1.199592 0.000000 13 H 2.263454 1.063874 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3999639 1.5570786 1.2798234 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7305859999 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.92D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000109 0.000396 -0.000219 Rot= 1.000000 0.000077 0.000003 0.000024 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) = -344.619594504 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0039 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 6 0.001180024 0.003467641 -0.002484772 2 8 -0.000840862 -0.007483139 0.002297635 3 6 -0.002081829 0.008819066 0.002921917 4 8 0.001748593 -0.004805707 -0.002759688 5 6 0.000001248 -0.000001739 0.000004699 6 1 0.000002989 0.000006485 0.000002202 7 1 0.000001225 0.000000321 0.000001480 8 1 -0.000003212 0.000003901 -0.000003795 9 1 -0.000002716 0.000004804 0.000004318 10 1 0.000001120 0.000003647 -0.000000202 11 6 -0.000013786 0.000002671 0.000024870 12 6 0.000019435 -0.000040205 -0.000018167 13 1 -0.000012227 0.000022253 0.000009503 ------------------------------------------------------------------- Cartesian Forces: Max 0.008819066 RMS 0.002298241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007067531 RMS 0.001282807 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 13 out of 61 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= -3.69D-07 DEPred=-4.41D-07 R= 8.36D-01 Trust test= 8.36D-01 RLast= 5.00D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00215 0.00288 0.02306 0.03743 0.03991 Eigenvalues --- 0.04461 0.05223 0.05674 0.05779 0.06340 Eigenvalues --- 0.07687 0.11688 0.13785 0.15802 0.15934 Eigenvalues --- 0.16125 0.16717 0.23267 0.24980 0.27562 Eigenvalues --- 0.31898 0.32431 0.33923 0.34624 0.34693 Eigenvalues --- 0.34755 0.35238 0.38033 0.38926 0.43750 Eigenvalues --- 0.96658 1.059191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.51754539D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78539 0.21461 Iteration 1 RMS(Cart)= 0.00085359 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74463 0.00003 0.00001 0.00006 0.00006 2.74469 R2 2.85599 -0.00000 -0.00003 0.00003 -0.00000 2.85599 R3 2.06419 -0.00000 0.00001 -0.00002 -0.00001 2.06418 R4 2.06754 -0.00000 0.00001 -0.00001 -0.00001 2.06754 R5 2.57353 -0.00003 0.00002 -0.00004 -0.00002 2.57351 R6 2.26952 -0.00002 -0.00003 0.00001 -0.00002 2.26950 R7 2.73590 0.00002 0.00004 0.00000 0.00004 2.73594 R8 2.06438 -0.00001 -0.00001 -0.00001 -0.00001 2.06437 R9 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R10 2.06160 0.00000 0.00001 -0.00000 0.00001 2.06161 R11 2.26690 0.00000 0.00000 -0.00000 -0.00000 2.26690 R12 2.01043 -0.00000 -0.00000 -0.00000 -0.00000 2.01043 A1 1.88401 -0.00001 -0.00002 -0.00004 -0.00006 1.88395 A2 1.89706 -0.00000 0.00011 -0.00018 -0.00007 1.89699 A3 1.88657 0.00000 0.00002 0.00004 0.00006 1.88663 A4 1.94790 0.00000 -0.00007 0.00009 0.00002 1.94792 A5 1.94285 0.00000 0.00001 0.00004 0.00005 1.94289 A6 1.90385 -0.00000 -0.00004 0.00005 0.00000 1.90385 A7 2.02762 -0.00003 0.00005 -0.00022 -0.00017 2.02745 A8 2.16265 0.00004 -0.00000 -0.00002 -0.00002 2.16263 A9 1.96662 -0.00009 0.00012 -0.00023 -0.00010 1.96652 A10 2.15095 0.00028 -0.00014 0.00027 0.00013 2.15108 A11 1.91304 -0.00000 -0.00001 -0.00000 -0.00001 1.91302 A12 1.93534 -0.00000 0.00002 -0.00002 -0.00000 1.93534 A13 1.93274 0.00001 0.00004 -0.00002 0.00001 1.93275 A14 1.89238 0.00000 0.00001 0.00003 0.00003 1.89241 A15 1.89343 -0.00000 -0.00002 -0.00001 -0.00003 1.89339 A16 1.89594 -0.00000 -0.00003 0.00003 0.00000 1.89594 A17 3.15894 -0.00001 0.00003 -0.00018 -0.00014 3.15879 A18 3.14770 0.00000 -0.00001 0.00002 0.00001 3.14771 A19 3.12002 0.00001 0.00001 -0.00010 -0.00009 3.11993 A20 3.14489 0.00004 0.00092 0.00045 0.00136 3.14625 D1 -3.02866 0.00000 -0.00004 -0.00101 -0.00105 -3.02971 D2 -0.91311 -0.00000 -0.00007 -0.00103 -0.00110 -0.91421 D3 1.15110 -0.00000 -0.00005 -0.00105 -0.00110 1.14999 D4 -3.12464 -0.00000 0.00011 -0.00040 -0.00029 -3.12493 D5 -1.03592 -0.00000 0.00012 -0.00038 -0.00026 -1.03618 D6 1.07016 -0.00000 0.00011 -0.00036 -0.00025 1.06991 D7 1.07493 0.00000 0.00002 -0.00021 -0.00018 1.07475 D8 -3.11954 0.00000 0.00003 -0.00019 -0.00015 -3.11969 D9 -1.01346 0.00000 0.00003 -0.00017 -0.00014 -1.01360 D10 -1.05684 -0.00000 0.00012 -0.00035 -0.00023 -1.05707 D11 1.03188 -0.00000 0.00013 -0.00033 -0.00020 1.03168 D12 3.13796 -0.00000 0.00013 -0.00032 -0.00019 3.13777 D13 1.25664 -0.00707 0.00000 0.00000 -0.00000 1.25664 D14 -1.96541 -0.00387 -0.00026 0.00032 0.00006 -1.96535 D15 3.05282 0.00351 -0.00028 0.00034 0.00006 3.05288 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002729 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-5.096216D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048027 -0.197655 0.187858 2 8 0 -0.017271 0.629066 1.381647 3 6 0 1.174167 0.691536 2.038296 4 8 0 2.135492 1.282554 1.627348 5 6 0 -1.393434 -0.009330 -0.474345 6 1 0 -1.452433 -0.633787 -1.368745 7 1 0 -2.202276 -0.295218 0.199867 8 1 0 -1.536710 1.031269 -0.768983 9 1 0 0.769842 0.106068 -0.469406 10 1 0 0.104061 -1.237894 0.490861 11 6 0 1.128511 0.057189 3.338923 12 6 0 1.118748 -0.477504 4.412715 13 1 0 1.114316 -0.946295 5.367723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452428 0.000000 3 C 2.389255 1.361843 0.000000 4 O 3.005146 2.263140 1.200969 0.000000 5 C 1.511323 2.397098 3.660212 4.305739 0.000000 6 H 2.141397 3.349499 4.501492 5.051944 1.092418 7 H 2.156490 2.650500 3.969114 4.831490 1.091109 8 H 2.154524 2.663770 3.917280 4.392108 1.090956 9 H 1.092316 2.078334 2.606687 2.765049 2.166358 10 H 1.094093 2.072140 2.694880 3.430885 2.164135 11 C 3.373188 2.338972 1.447796 2.333457 4.572269 12 C 4.391935 3.420879 2.647186 3.448165 5.514853 13 H 5.361203 4.432951 3.710951 4.472245 6.426232 6 7 8 9 10 6 H 0.000000 7 H 1.771281 0.000000 8 H 1.771786 1.772347 0.000000 9 H 2.508925 3.072856 2.503183 0.000000 10 H 2.499150 2.508487 3.070576 1.780902 0.000000 11 C 5.413026 4.590425 4.992707 3.825494 3.292141 12 C 6.329350 5.367543 6.014802 4.929239 4.121738 13 H 7.215667 6.174983 6.971216 5.941229 4.988930 11 12 13 11 C 0.000000 12 C 1.199592 0.000000 13 H 2.263451 1.063872 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3978080 1.5574179 1.2799324 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7335946394 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.92D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000184 -0.000104 -0.000182 Rot= 1.000000 0.000039 -0.000002 0.000134 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) = -344.619594552 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0039 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 6 0.001172722 0.003490755 -0.002481413 2 8 -0.000851374 -0.007498075 0.002282040 3 6 -0.002085060 0.008806331 0.002932701 4 8 0.001759506 -0.004801428 -0.002748153 5 6 0.000004247 -0.000001824 0.000002212 6 1 -0.000000033 0.000001827 -0.000000209 7 1 -0.000000017 0.000000314 0.000000353 8 1 -0.000000253 0.000000972 -0.000000492 9 1 -0.000000863 0.000000549 -0.000000321 10 1 -0.000002366 0.000003208 0.000002630 11 6 0.000003250 -0.000002958 0.000009876 12 6 -0.000000822 0.000002318 0.000001680 13 1 0.000001064 -0.000001991 -0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.008806331 RMS 0.002298681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007062610 RMS 0.001281898 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 13 out of 61 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= -4.85D-08 DEPred=-5.10D-08 R= 9.51D-01 Trust test= 9.51D-01 RLast= 2.43D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00226 0.00293 0.02414 0.03751 0.03990 Eigenvalues --- 0.04499 0.05191 0.05673 0.05771 0.06377 Eigenvalues --- 0.07717 0.11667 0.13826 0.15786 0.15946 Eigenvalues --- 0.16114 0.16898 0.23257 0.24363 0.27637 Eigenvalues --- 0.31692 0.32086 0.33921 0.34585 0.34670 Eigenvalues --- 0.34739 0.35229 0.37390 0.38051 0.43987 Eigenvalues --- 0.96125 1.059191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.02369849D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79913 0.17694 0.02394 Iteration 1 RMS(Cart)= 0.00023622 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74469 0.00002 -0.00001 0.00008 0.00007 2.74476 R2 2.85599 -0.00000 -0.00000 -0.00001 -0.00001 2.85597 R3 2.06418 -0.00000 0.00000 -0.00001 -0.00000 2.06417 R4 2.06754 -0.00000 0.00000 -0.00001 -0.00001 2.06753 R5 2.57351 -0.00000 0.00001 -0.00002 -0.00001 2.57350 R6 2.26950 -0.00001 0.00000 -0.00001 -0.00001 2.26949 R7 2.73594 0.00001 -0.00000 0.00003 0.00003 2.73596 R8 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R9 2.06190 0.00000 0.00000 -0.00000 0.00000 2.06190 R10 2.06161 0.00000 -0.00000 0.00000 0.00000 2.06161 R11 2.26690 0.00000 0.00000 0.00000 0.00000 2.26690 R12 2.01043 0.00000 0.00000 -0.00000 -0.00000 2.01043 A1 1.88395 0.00000 0.00001 -0.00001 0.00000 1.88395 A2 1.89699 0.00000 0.00003 -0.00003 -0.00000 1.89699 A3 1.88663 -0.00000 -0.00001 -0.00002 -0.00003 1.88660 A4 1.94792 -0.00000 -0.00001 0.00001 -0.00000 1.94792 A5 1.94289 0.00000 -0.00001 0.00001 0.00000 1.94290 A6 1.90385 0.00000 -0.00001 0.00004 0.00003 1.90388 A7 2.02745 -0.00001 0.00004 -0.00007 -0.00003 2.02742 A8 2.16263 0.00005 0.00000 -0.00000 0.00000 2.16263 A9 1.96652 -0.00007 0.00003 -0.00001 0.00003 1.96655 A10 2.15108 0.00025 -0.00004 0.00001 -0.00003 2.15105 A11 1.91302 0.00000 0.00000 0.00000 0.00000 1.91303 A12 1.93534 -0.00000 0.00000 -0.00000 -0.00000 1.93534 A13 1.93275 0.00000 0.00000 -0.00000 0.00000 1.93276 A14 1.89241 0.00000 -0.00001 0.00001 0.00000 1.89241 A15 1.89339 -0.00000 0.00000 -0.00001 -0.00001 1.89339 A16 1.89594 0.00000 -0.00000 0.00001 0.00000 1.89595 A17 3.15879 0.00000 0.00003 -0.00002 0.00002 3.15881 A18 3.14771 0.00000 -0.00000 0.00000 0.00000 3.14771 A19 3.11993 -0.00000 0.00002 0.00000 0.00002 3.11995 A20 3.14625 -0.00000 -0.00017 0.00010 -0.00007 3.14618 D1 -3.02971 0.00000 0.00021 0.00011 0.00031 -3.02939 D2 -0.91421 0.00000 0.00021 0.00010 0.00031 -0.91390 D3 1.14999 0.00000 0.00022 0.00011 0.00033 1.15032 D4 -3.12493 0.00000 0.00007 -0.00010 -0.00003 -3.12496 D5 -1.03618 0.00000 0.00007 -0.00009 -0.00002 -1.03621 D6 1.06991 0.00000 0.00006 -0.00008 -0.00002 1.06989 D7 1.07475 -0.00000 0.00004 -0.00006 -0.00002 1.07473 D8 -3.11969 0.00000 0.00003 -0.00005 -0.00002 -3.11971 D9 -1.01360 0.00000 0.00003 -0.00005 -0.00002 -1.01361 D10 -1.05707 -0.00000 0.00006 -0.00012 -0.00006 -1.05713 D11 1.03168 -0.00000 0.00006 -0.00011 -0.00006 1.03162 D12 3.13777 -0.00000 0.00005 -0.00011 -0.00006 3.13771 D13 1.25664 -0.00706 0.00000 0.00000 -0.00000 1.25664 D14 -1.96535 -0.00387 -0.00004 0.00001 -0.00003 -1.96537 D15 3.05288 0.00350 -0.00004 0.00002 -0.00003 3.05285 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-6.211649D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4524 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5113 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3618 -DE/DX = 0.0 ! ! R6 R(3,4) 1.201 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4478 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.091 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1996 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0639 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9423 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.6897 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.096 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.6079 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.3196 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.0824 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1645 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9094 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 112.6733 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.2477 -DE/DX = 0.0003 ! ! A11 A(1,5,6) 109.6082 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.887 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.7386 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.427 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4835 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6295 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.9855 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.3506 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.759 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2671 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -173.5893 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -52.3802 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 65.8898 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.0454 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -59.369 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.3012 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.5786 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -178.745 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.0748 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.5657 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 59.1107 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.7809 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 72.0 -DE/DX = -0.0071 ! ! D14 D(1,2,3,11) -112.606 -DE/DX = -0.0039 ! ! D15 D(2,3,4,11) 174.9169 -DE/DX = 0.0035 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02717600 RMS(Int)= 0.00909188 Iteration 2 RMS(Cart)= 0.00052655 RMS(Int)= 0.00908549 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00908549 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00908549 Iteration 1 RMS(Cart)= 0.00958677 RMS(Int)= 0.00321002 Iteration 2 RMS(Cart)= 0.00338603 RMS(Int)= 0.00355729 Iteration 3 RMS(Cart)= 0.00119524 RMS(Int)= 0.00382233 Iteration 4 RMS(Cart)= 0.00042183 RMS(Int)= 0.00392950 Iteration 5 RMS(Cart)= 0.00014886 RMS(Int)= 0.00396884 Iteration 6 RMS(Cart)= 0.00005253 RMS(Int)= 0.00398290 Iteration 7 RMS(Cart)= 0.00001854 RMS(Int)= 0.00398788 Iteration 8 RMS(Cart)= 0.00000654 RMS(Int)= 0.00398964 Iteration 9 RMS(Cart)= 0.00000231 RMS(Int)= 0.00399027 Iteration 10 RMS(Cart)= 0.00000081 RMS(Int)= 0.00399049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052745 -0.207256 0.202889 2 8 0 -0.011787 0.655912 1.370383 3 6 0 1.176527 0.713541 2.033095 4 8 0 2.120066 1.356354 1.660128 5 6 0 -1.389351 -0.010844 -0.474611 6 1 0 -1.456086 -0.661787 -1.349405 7 1 0 -2.208668 -0.257790 0.202407 8 1 0 -1.507939 1.022849 -0.802801 9 1 0 0.775874 0.057833 -0.457689 10 1 0 0.074582 -1.240498 0.539543 11 6 0 1.131926 0.055498 3.321965 12 6 0 1.123090 -0.498785 4.385799 13 1 0 1.119497 -0.985027 5.332056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452507 0.000000 3 C 2.389274 1.361837 0.000000 4 O 3.047873 2.262602 1.201074 0.000000 5 C 1.511324 2.397133 3.660199 4.329243 0.000000 6 H 2.141397 3.349563 4.501498 5.091075 1.092449 7 H 2.156515 2.650529 3.969187 4.844414 1.091154 8 H 2.154568 2.663802 3.917185 4.397689 1.091006 9 H 1.092358 2.078450 2.606623 2.824563 2.166380 10 H 1.094137 2.072226 2.695041 3.490466 2.164176 11 C 3.346807 2.340353 1.447824 2.330310 4.557985 12 C 4.354803 3.422573 2.647226 3.444529 5.493090 13 H 5.318593 4.434788 3.711001 4.468362 6.400057 6 7 8 9 10 6 H 0.000000 7 H 1.771359 0.000000 8 H 1.771854 1.772428 0.000000 9 H 2.508915 3.072919 2.503230 0.000000 10 H 2.499195 2.508507 3.070668 1.780995 0.000000 11 C 5.388321 4.581415 4.991829 3.796388 3.246452 12 C 6.290571 5.353453 6.013257 4.887715 4.055020 13 H 7.167986 6.157829 6.969323 5.892943 4.911751 11 12 13 11 C 0.000000 12 C 1.199604 0.000000 13 H 2.263474 1.063883 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3162820 1.5665405 1.2826068 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6967698901 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.93D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.009056 0.037896 -0.006043 Rot= 0.999953 -0.004875 0.000269 -0.008366 Ang= -1.11 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) = -344.618427592 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0039 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 6 0.000608855 0.002556422 -0.001463923 2 8 -0.000179461 -0.007387930 -0.000340929 3 6 -0.003202099 0.013365373 0.007077400 4 8 0.001888947 -0.006201446 -0.004175996 5 6 0.000015127 -0.000010512 -0.000135604 6 1 -0.000022442 0.000008339 0.000008443 7 1 0.000068624 -0.000011189 0.000008482 8 1 0.000024966 -0.000036347 0.000041434 9 1 0.000063635 0.000165637 -0.000105270 10 1 0.000002815 -0.000175319 -0.000253430 11 6 0.000806721 -0.002238306 -0.000845135 12 6 -0.000036011 -0.000148679 0.000135730 13 1 -0.000039677 0.000113955 0.000048799 ------------------------------------------------------------------- Cartesian Forces: Max 0.013365373 RMS 0.003075209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007328675 RMS 0.001461204 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00226 0.00293 0.02414 0.03752 0.03991 Eigenvalues --- 0.04501 0.05191 0.05673 0.05771 0.06377 Eigenvalues --- 0.07717 0.11665 0.13828 0.15785 0.15945 Eigenvalues --- 0.16105 0.16890 0.23254 0.24347 0.27628 Eigenvalues --- 0.31692 0.32085 0.33921 0.34585 0.34670 Eigenvalues --- 0.34739 0.35229 0.37386 0.38051 0.43998 Eigenvalues --- 0.96126 1.059191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.61951323D-04 EMin= 2.26083075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03196281 RMS(Int)= 0.00042260 Iteration 2 RMS(Cart)= 0.00093939 RMS(Int)= 0.00013831 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00013831 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74484 0.00002 0.00000 0.00008 0.00008 2.74492 R2 2.85599 -0.00005 0.00000 -0.00025 -0.00025 2.85574 R3 2.06426 0.00015 0.00000 0.00059 0.00059 2.06485 R4 2.06762 0.00009 0.00000 0.00032 0.00032 2.06794 R5 2.57350 0.00079 0.00000 0.00252 0.00252 2.57602 R6 2.26970 -0.00054 0.00000 -0.00169 -0.00169 2.26801 R7 2.73599 0.00042 0.00000 0.00055 0.00055 2.73654 R8 2.06443 -0.00001 0.00000 -0.00012 -0.00012 2.06431 R9 2.06198 -0.00004 0.00000 -0.00012 -0.00012 2.06186 R10 2.06170 -0.00005 0.00000 -0.00012 -0.00012 2.06159 R11 2.26692 0.00018 0.00000 0.00019 0.00019 2.26711 R12 2.01045 -0.00001 0.00000 0.00002 0.00002 2.01046 A1 1.88392 0.00000 0.00000 -0.00062 -0.00062 1.88329 A2 1.89702 -0.00010 0.00000 -0.00160 -0.00160 1.89542 A3 1.88661 0.00026 0.00000 0.00371 0.00371 1.89032 A4 1.94791 -0.00004 0.00000 -0.00074 -0.00075 1.94716 A5 1.94290 -0.00014 0.00000 -0.00044 -0.00044 1.94246 A6 1.90388 0.00003 0.00000 -0.00019 -0.00019 1.90370 A7 2.02739 0.00047 0.00000 -0.00336 -0.00336 2.02404 A8 2.16159 -0.00049 0.00000 -0.00263 -0.00317 2.15841 A9 1.96827 0.00012 0.00000 0.00434 0.00379 1.97206 A10 2.14586 0.00106 0.00000 0.00529 0.00475 2.15060 A11 1.91299 0.00005 0.00000 0.00019 0.00019 1.91318 A12 1.93533 -0.00008 0.00000 -0.00048 -0.00048 1.93485 A13 1.93276 -0.00003 0.00000 -0.00034 -0.00034 1.93243 A14 1.89243 0.00001 0.00000 0.00039 0.00039 1.89282 A15 1.89340 0.00001 0.00000 0.00010 0.00010 1.89350 A16 1.89595 0.00004 0.00000 0.00016 0.00016 1.89611 A17 3.15881 -0.00005 0.00000 -0.00389 -0.00389 3.15492 A18 3.14771 0.00004 0.00000 0.00130 0.00130 3.14902 A19 3.11995 0.00037 0.00000 0.00253 0.00253 3.12248 A20 3.14618 0.00018 0.00000 -0.00032 -0.00032 3.14586 D1 -3.02939 -0.00005 0.00000 -0.03129 -0.03129 -3.06068 D2 -0.91392 -0.00015 0.00000 -0.03349 -0.03349 -0.94741 D3 1.15033 -0.00002 0.00000 -0.03252 -0.03252 1.11781 D4 -3.12496 -0.00012 0.00000 -0.00666 -0.00666 -3.13162 D5 -1.03621 -0.00013 0.00000 -0.00636 -0.00636 -1.04257 D6 1.06989 -0.00015 0.00000 -0.00670 -0.00670 1.06319 D7 1.07473 0.00002 0.00000 -0.00386 -0.00386 1.07087 D8 -3.11971 0.00002 0.00000 -0.00356 -0.00356 -3.12327 D9 -1.01361 -0.00000 0.00000 -0.00390 -0.00390 -1.01751 D10 -1.05714 0.00011 0.00000 -0.00278 -0.00278 -1.05992 D11 1.03161 0.00011 0.00000 -0.00248 -0.00248 1.02914 D12 3.13771 0.00009 0.00000 -0.00282 -0.00282 3.13490 D13 1.36136 -0.00733 0.00000 0.00000 0.00000 1.36136 D14 -1.90812 -0.00139 0.00000 0.06011 0.06010 -1.84803 D15 3.00100 0.00645 0.00000 0.06594 0.06599 3.06698 Item Value Threshold Converged? Maximum Force 0.002825 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.085133 0.001800 NO RMS Displacement 0.032302 0.001200 NO Predicted change in Energy=-1.832044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048440 -0.196419 0.214936 2 8 0 -0.004485 0.700962 1.356281 3 6 0 1.177374 0.747300 2.033994 4 8 0 2.139704 1.354647 1.652579 5 6 0 -1.387343 -0.020229 -0.463299 6 1 0 -1.454454 -0.691614 -1.322396 7 1 0 -2.203675 -0.253639 0.221971 8 1 0 -1.509833 1.005135 -0.815129 9 1 0 0.777405 0.052270 -0.455932 10 1 0 0.081556 -1.220618 0.577742 11 6 0 1.126016 0.061087 3.308166 12 6 0 1.106486 -0.516282 4.359618 13 1 0 1.094674 -1.022600 5.295230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452547 0.000000 3 C 2.387928 1.363171 0.000000 4 O 3.043123 2.261115 1.200177 0.000000 5 C 1.511193 2.396514 3.661058 4.336736 0.000000 6 H 2.141374 3.349177 4.501372 5.094667 1.092387 7 H 2.156005 2.652236 3.964442 4.847490 1.091088 8 H 2.154166 2.659626 3.924928 4.419373 1.090945 9 H 1.092671 2.077563 2.615870 2.828049 2.165973 10 H 1.094308 2.075089 2.682198 3.467453 2.163876 11 C 3.318694 2.344638 1.448116 2.332773 4.532938 12 C 4.314459 3.425781 2.647677 3.449055 5.452135 13 H 5.272445 4.437808 3.711475 4.473511 6.350260 6 7 8 9 10 6 H 0.000000 7 H 1.771503 0.000000 8 H 1.771819 1.772429 0.000000 9 H 2.507053 3.072453 2.503683 0.000000 10 H 2.499940 2.506771 3.070274 1.781272 0.000000 11 C 5.354203 4.550878 4.984023 3.780216 3.192002 12 C 6.234937 5.305306 5.994818 4.860151 3.981100 13 H 7.099337 6.099866 6.944901 5.859340 4.829110 11 12 13 11 C 0.000000 12 C 1.199704 0.000000 13 H 2.263578 1.063892 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2097348 1.5849323 1.2906958 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.8707239644 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.95D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.002766 0.017434 -0.008340 Rot= 0.999999 0.000104 0.000045 0.001512 Ang= 0.17 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) = -344.618609036 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0039 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 6 0.000933891 0.002563681 -0.001629316 2 8 -0.000808442 -0.005341626 0.001562538 3 6 -0.001547018 0.006007367 0.002311124 4 8 0.001538594 -0.003213680 -0.002147054 5 6 -0.000044087 0.000023368 0.000005253 6 1 -0.000005645 -0.000027394 -0.000012031 7 1 -0.000009302 0.000004769 -0.000017282 8 1 0.000002054 -0.000007942 0.000012341 9 1 0.000026682 0.000009910 0.000037412 10 1 0.000040172 -0.000029320 -0.000006533 11 6 -0.000137148 -0.000001704 -0.000087371 12 6 0.000009373 0.000012756 -0.000029929 13 1 0.000000876 -0.000000186 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.006007367 RMS 0.001624268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005055728 RMS 0.000920825 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 14 out of 61 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= -1.81D-04 DEPred=-1.83D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 7.5944D-01 3.2071D-01 Trust test= 9.90D-01 RLast= 1.07D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00293 0.02414 0.03756 0.03971 Eigenvalues --- 0.04550 0.05191 0.05675 0.05774 0.06377 Eigenvalues --- 0.07717 0.11667 0.13821 0.15786 0.15945 Eigenvalues --- 0.16118 0.16890 0.23277 0.24319 0.27668 Eigenvalues --- 0.31675 0.32093 0.33920 0.34589 0.34670 Eigenvalues --- 0.34741 0.35231 0.37428 0.38052 0.44074 Eigenvalues --- 0.96205 1.059241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.10809992D-06 EMin= 2.26162268D-03 Quartic linear search produced a step of 0.00270. Iteration 1 RMS(Cart)= 0.00409146 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74492 -0.00033 0.00000 -0.00098 -0.00098 2.74393 R2 2.85574 0.00005 -0.00000 0.00016 0.00016 2.85590 R3 2.06485 -0.00000 0.00000 0.00004 0.00005 2.06489 R4 2.06794 0.00003 0.00000 0.00011 0.00011 2.06805 R5 2.57602 0.00000 0.00001 0.00010 0.00011 2.57613 R6 2.26801 0.00029 -0.00000 0.00022 0.00021 2.26822 R7 2.73654 -0.00010 0.00000 -0.00023 -0.00022 2.73632 R8 2.06431 0.00003 -0.00000 0.00008 0.00008 2.06439 R9 2.06186 -0.00000 -0.00000 -0.00002 -0.00003 2.06183 R10 2.06159 -0.00001 -0.00000 -0.00002 -0.00002 2.06157 R11 2.26711 -0.00003 0.00000 -0.00003 -0.00003 2.26709 R12 2.01046 0.00000 0.00000 0.00000 0.00000 2.01047 A1 1.88329 0.00003 -0.00000 0.00021 0.00020 1.88350 A2 1.89542 -0.00005 -0.00000 -0.00029 -0.00029 1.89512 A3 1.89032 -0.00000 0.00001 0.00020 0.00021 1.89053 A4 1.94716 0.00004 -0.00000 0.00021 0.00021 1.94737 A5 1.94246 0.00000 -0.00000 0.00011 0.00011 1.94257 A6 1.90370 -0.00002 -0.00000 -0.00044 -0.00044 1.90326 A7 2.02404 0.00004 -0.00001 0.00001 -0.00000 2.02403 A8 2.15841 0.00015 -0.00001 0.00036 0.00035 2.15877 A9 1.97206 -0.00028 0.00001 -0.00100 -0.00100 1.97107 A10 2.15060 0.00028 0.00001 0.00064 0.00065 2.15126 A11 1.91318 -0.00001 0.00000 -0.00003 -0.00002 1.91316 A12 1.93485 0.00003 -0.00000 0.00019 0.00019 1.93504 A13 1.93243 -0.00001 -0.00000 -0.00009 -0.00009 1.93234 A14 1.89282 -0.00001 0.00000 -0.00004 -0.00004 1.89278 A15 1.89350 0.00001 0.00000 0.00005 0.00005 1.89355 A16 1.89611 -0.00001 0.00000 -0.00008 -0.00008 1.89603 A17 3.15492 0.00002 -0.00001 0.00032 0.00031 3.15523 A18 3.14902 0.00000 0.00000 -0.00025 -0.00025 3.14877 A19 3.12248 -0.00001 0.00001 -0.00090 -0.00089 3.12159 A20 3.14586 -0.00000 -0.00000 -0.00005 -0.00005 3.14581 D1 -3.06068 -0.00002 -0.00008 -0.00520 -0.00528 -3.06597 D2 -0.94741 0.00002 -0.00009 -0.00500 -0.00509 -0.95249 D3 1.11781 -0.00004 -0.00009 -0.00557 -0.00566 1.11215 D4 -3.13162 -0.00001 -0.00002 -0.00035 -0.00037 -3.13198 D5 -1.04257 -0.00001 -0.00002 -0.00030 -0.00031 -1.04288 D6 1.06319 -0.00001 -0.00002 -0.00033 -0.00035 1.06284 D7 1.07087 0.00001 -0.00001 -0.00024 -0.00025 1.07061 D8 -3.12327 0.00001 -0.00001 -0.00019 -0.00020 -3.12347 D9 -1.01751 0.00001 -0.00001 -0.00023 -0.00024 -1.01775 D10 -1.05992 0.00001 -0.00001 0.00009 0.00009 -1.05983 D11 1.02914 0.00001 -0.00001 0.00014 0.00014 1.02927 D12 3.13490 0.00001 -0.00001 0.00011 0.00010 3.13500 D13 1.36136 -0.00506 0.00000 0.00000 -0.00000 1.36136 D14 -1.84803 -0.00275 0.00016 0.00006 0.00022 -1.84780 D15 3.06698 0.00251 0.00018 0.00000 0.00018 3.06716 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.011304 0.001800 NO RMS Displacement 0.004092 0.001200 NO Predicted change in Energy=-5.636861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046996 -0.194524 0.214119 2 8 0 -0.001784 0.703159 1.354515 3 6 0 1.179765 0.747220 2.033039 4 8 0 2.144052 1.352047 1.652207 5 6 0 -1.387964 -0.021348 -0.460992 6 1 0 -1.455668 -0.693108 -1.319803 7 1 0 -2.202286 -0.256250 0.226135 8 1 0 -1.513395 1.003679 -0.812736 9 1 0 0.776884 0.055488 -0.458709 10 1 0 0.086214 -1.218403 0.576831 11 6 0 1.124671 0.061402 3.307132 12 6 0 1.102800 -0.516301 4.358340 13 1 0 1.088693 -1.023060 5.293682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452028 0.000000 3 C 2.387529 1.363229 0.000000 4 O 3.043135 2.261479 1.200290 0.000000 5 C 1.511278 2.396346 3.661164 4.339005 0.000000 6 H 2.141462 3.348928 4.501289 5.096419 1.092430 7 H 2.156207 2.652530 3.963600 4.848810 1.091075 8 H 2.154169 2.659371 3.926488 4.424276 1.090934 9 H 1.092695 2.076918 2.617177 2.829520 2.166213 10 H 1.094365 2.074835 2.679566 3.463863 2.164075 11 C 3.317384 2.343815 1.447997 2.333169 4.529784 12 C 4.312788 3.424931 2.647534 3.449360 5.447462 13 H 5.270505 4.436892 3.711332 4.473841 6.344567 6 7 8 9 10 6 H 0.000000 7 H 1.771500 0.000000 8 H 1.771874 1.772356 0.000000 9 H 2.507223 3.072727 2.503953 0.000000 10 H 2.500111 2.507182 3.070390 1.781058 0.000000 11 C 5.351259 4.545557 4.982027 3.781872 3.189176 12 C 6.230435 5.297767 5.991230 4.861803 3.978216 13 H 7.093717 6.090860 6.940235 5.860930 4.826159 11 12 13 11 C 0.000000 12 C 1.199690 0.000000 13 H 2.263566 1.063893 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1991404 1.5867876 1.2912259 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.8889635110 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.96D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001267 -0.000392 -0.000724 Rot= 1.000000 0.000282 0.000086 0.000674 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) = -344.618609629 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0039 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 6 0.000986122 0.002428185 -0.001794988 2 8 -0.000816279 -0.005135244 0.001692204 3 6 -0.001484049 0.006086718 0.002233107 4 8 0.001317355 -0.003339908 -0.002059691 5 6 0.000002302 -0.000002534 -0.000018986 6 1 -0.000002306 -0.000001522 0.000005861 7 1 0.000000422 -0.000001994 0.000003035 8 1 0.000000525 -0.000000009 0.000001133 9 1 -0.000004061 -0.000013433 -0.000013344 10 1 -0.000002978 -0.000023717 -0.000017012 11 6 0.000013025 0.000004272 -0.000034617 12 6 -0.000006557 -0.000005954 0.000000485 13 1 -0.000003520 0.000005140 0.000002811 ------------------------------------------------------------------- Cartesian Forces: Max 0.006086718 RMS 0.001612168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005044559 RMS 0.000915551 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 14 out of 61 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= -5.92D-07 DEPred=-5.64D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.51D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00238 0.00299 0.02425 0.03755 0.04049 Eigenvalues --- 0.04558 0.05087 0.05659 0.05771 0.06367 Eigenvalues --- 0.07699 0.11854 0.13829 0.15797 0.15981 Eigenvalues --- 0.16173 0.17205 0.21449 0.23560 0.27643 Eigenvalues --- 0.31052 0.32020 0.33923 0.34558 0.34661 Eigenvalues --- 0.34761 0.35164 0.36922 0.38047 0.44158 Eigenvalues --- 0.95018 1.059541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.23800765D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91667 0.08333 Iteration 1 RMS(Cart)= 0.00027019 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74393 -0.00006 0.00008 -0.00041 -0.00033 2.74361 R2 2.85590 0.00000 -0.00001 0.00003 0.00002 2.85592 R3 2.06489 0.00000 -0.00000 0.00002 0.00002 2.06491 R4 2.06805 0.00002 -0.00001 0.00008 0.00007 2.06812 R5 2.57613 0.00002 -0.00001 0.00007 0.00006 2.57619 R6 2.26822 0.00003 -0.00002 0.00005 0.00003 2.26825 R7 2.73632 -0.00003 0.00002 -0.00013 -0.00011 2.73621 R8 2.06439 -0.00000 -0.00001 0.00000 -0.00000 2.06439 R9 2.06183 0.00000 0.00000 0.00001 0.00001 2.06184 R10 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R11 2.26709 0.00000 0.00000 -0.00000 0.00000 2.26709 R12 2.01047 0.00000 -0.00000 0.00000 0.00000 2.01047 A1 1.88350 -0.00000 -0.00002 0.00010 0.00008 1.88358 A2 1.89512 0.00001 0.00002 0.00012 0.00015 1.89527 A3 1.89053 0.00002 -0.00002 0.00020 0.00019 1.89072 A4 1.94737 -0.00001 -0.00002 -0.00009 -0.00010 1.94727 A5 1.94257 -0.00001 -0.00001 -0.00014 -0.00015 1.94243 A6 1.90326 -0.00000 0.00004 -0.00018 -0.00014 1.90312 A7 2.02403 0.00006 0.00000 0.00027 0.00027 2.02431 A8 2.15877 0.00003 -0.00003 -0.00000 -0.00003 2.15874 A9 1.97107 -0.00006 0.00008 -0.00019 -0.00011 1.97096 A10 2.15126 0.00017 -0.00005 0.00020 0.00015 2.15140 A11 1.91316 0.00000 0.00000 -0.00000 0.00000 1.91316 A12 1.93504 -0.00001 -0.00002 -0.00001 -0.00002 1.93502 A13 1.93234 0.00000 0.00001 0.00001 0.00002 1.93235 A14 1.89278 -0.00000 0.00000 -0.00004 -0.00004 1.89274 A15 1.89355 0.00000 -0.00000 0.00005 0.00005 1.89360 A16 1.89603 0.00000 0.00001 -0.00001 -0.00000 1.89602 A17 3.15523 -0.00002 -0.00003 -0.00027 -0.00030 3.15493 A18 3.14877 -0.00000 0.00002 0.00006 0.00008 3.14885 A19 3.12159 0.00002 0.00007 0.00031 0.00038 3.12197 A20 3.14581 0.00001 0.00000 0.00013 0.00013 3.14594 D1 -3.06597 -0.00000 0.00044 0.00002 0.00046 -3.06550 D2 -0.95249 -0.00001 0.00042 0.00005 0.00047 -0.95202 D3 1.11215 0.00001 0.00047 0.00002 0.00049 1.11264 D4 -3.13198 0.00000 0.00003 0.00018 0.00021 -3.13177 D5 -1.04288 -0.00000 0.00003 0.00013 0.00015 -1.04273 D6 1.06284 -0.00000 0.00003 0.00011 0.00014 1.06298 D7 1.07061 -0.00001 0.00002 0.00002 0.00004 1.07065 D8 -3.12347 -0.00001 0.00002 -0.00004 -0.00002 -3.12349 D9 -1.01775 -0.00001 0.00002 -0.00005 -0.00003 -1.01778 D10 -1.05983 0.00001 -0.00001 0.00041 0.00040 -1.05943 D11 1.02927 0.00001 -0.00001 0.00035 0.00034 1.02962 D12 3.13500 0.00001 -0.00001 0.00034 0.00033 3.13533 D13 1.36136 -0.00504 0.00000 0.00000 -0.00000 1.36136 D14 -1.84780 -0.00276 -0.00002 0.00006 0.00005 -1.84776 D15 3.06716 0.00251 -0.00002 0.00006 0.00004 3.06720 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001046 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-4.820943D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.452 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.5113 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3632 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2003 -DE/DX = 0.0 ! ! R7 R(3,11) 1.448 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1997 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0639 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9164 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.5825 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.3195 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.5761 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.3013 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.0486 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9687 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 123.6883 -DE/DX = 0.0 ! ! A9 A(2,3,11) 112.9339 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.2578 -DE/DX = 0.0002 ! ! A11 A(1,5,6) 109.6158 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8696 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.7148 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4483 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4922 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6344 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.7812 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.411 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.854 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2414 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -175.667 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -54.5739 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 63.7215 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.4494 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -59.7526 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.8963 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.3416 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -178.9616 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.3127 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.7237 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.9731 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.622 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 78.0 -DE/DX = -0.005 ! ! D14 D(1,2,3,11) -105.8714 -DE/DX = -0.0028 ! ! D15 D(2,3,4,11) 175.7355 -DE/DX = 0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02723803 RMS(Int)= 0.00908921 Iteration 2 RMS(Cart)= 0.00054432 RMS(Int)= 0.00908269 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00908269 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00908269 Iteration 1 RMS(Cart)= 0.00960019 RMS(Int)= 0.00320762 Iteration 2 RMS(Cart)= 0.00338874 RMS(Int)= 0.00355460 Iteration 3 RMS(Cart)= 0.00119567 RMS(Int)= 0.00381928 Iteration 4 RMS(Cart)= 0.00042182 RMS(Int)= 0.00392626 Iteration 5 RMS(Cart)= 0.00014881 RMS(Int)= 0.00396551 Iteration 6 RMS(Cart)= 0.00005249 RMS(Int)= 0.00397953 Iteration 7 RMS(Cart)= 0.00001852 RMS(Int)= 0.00398450 Iteration 8 RMS(Cart)= 0.00000653 RMS(Int)= 0.00398626 Iteration 9 RMS(Cart)= 0.00000230 RMS(Int)= 0.00398688 Iteration 10 RMS(Cart)= 0.00000081 RMS(Int)= 0.00398710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051682 -0.203767 0.229807 2 8 0 0.005414 0.727982 1.341829 3 6 0 1.183113 0.768365 2.027305 4 8 0 2.128635 1.424747 1.686478 5 6 0 -1.383935 -0.022920 -0.460417 6 1 0 -1.460504 -0.719871 -1.298190 7 1 0 -2.207869 -0.218342 0.227692 8 1 0 -1.484515 0.993027 -0.845092 9 1 0 0.781989 0.006998 -0.444486 10 1 0 0.056603 -1.218567 0.625127 11 6 0 1.128546 0.059621 3.288763 12 6 0 1.106649 -0.536932 4.329402 13 1 0 1.092544 -1.060342 5.255542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451898 0.000000 3 C 2.387625 1.363261 0.000000 4 O 3.086702 2.261046 1.200422 0.000000 5 C 1.511295 2.396296 3.661233 4.363834 0.000000 6 H 2.141475 3.348864 4.501385 5.137076 1.092459 7 H 2.156237 2.652442 3.963704 4.861385 1.091124 8 H 2.154236 2.659466 3.926496 4.432841 1.090981 9 H 1.092750 2.076970 2.617313 2.892140 2.166189 10 H 1.094450 2.074929 2.680116 3.522342 2.164053 11 C 3.289304 2.344927 1.447955 2.330464 4.513948 12 C 4.273103 3.426123 2.647508 3.446402 5.423061 13 H 5.225034 4.438142 3.711318 4.470723 6.315171 6 7 8 9 10 6 H 0.000000 7 H 1.771553 0.000000 8 H 1.771975 1.772434 0.000000 9 H 2.507174 3.072760 2.503952 0.000000 10 H 2.499891 2.507237 3.070462 1.781086 0.000000 11 C 5.324558 4.536417 4.978764 3.749669 3.142894 12 C 6.188177 5.283139 5.985841 4.815732 3.910100 13 H 7.041688 6.072970 6.933635 5.807407 4.747521 11 12 13 11 C 0.000000 12 C 1.199702 0.000000 13 H 2.263588 1.063904 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1208267 1.5976185 1.2936509 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.8705060955 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.97D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.010058 0.036799 -0.006757 Rot= 0.999957 -0.004748 0.000288 -0.008016 Ang= -1.07 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) = -344.617782647 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0039 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 6 0.000342615 0.001455440 -0.000771552 2 8 0.000265426 -0.004956169 -0.000950035 3 6 -0.002840450 0.010597252 0.006260429 4 8 0.001351425 -0.004721599 -0.003379759 5 6 0.000000228 -0.000014905 -0.000139848 6 1 -0.000023087 0.000015889 0.000012332 7 1 0.000061613 -0.000011161 0.000008871 8 1 0.000015690 -0.000034923 0.000037366 9 1 0.000031700 0.000135386 -0.000094430 10 1 0.000022300 -0.000174242 -0.000236793 11 6 0.000846337 -0.002282931 -0.000890596 12 6 -0.000034595 -0.000126092 0.000086118 13 1 -0.000039201 0.000118055 0.000057896 ------------------------------------------------------------------- Cartesian Forces: Max 0.010597252 RMS 0.002430471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005430783 RMS 0.001119671 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00238 0.00299 0.02425 0.03755 0.04049 Eigenvalues --- 0.04558 0.05087 0.05659 0.05771 0.06367 Eigenvalues --- 0.07699 0.11851 0.13831 0.15798 0.15981 Eigenvalues --- 0.16166 0.17190 0.21442 0.23560 0.27642 Eigenvalues --- 0.31045 0.32020 0.33923 0.34558 0.34661 Eigenvalues --- 0.34761 0.35164 0.36916 0.38047 0.44170 Eigenvalues --- 0.95018 1.059541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.73111874D-04 EMin= 2.37541311D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03363037 RMS(Int)= 0.00041970 Iteration 2 RMS(Cart)= 0.00089482 RMS(Int)= 0.00014177 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00014177 Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74369 0.00001 0.00000 -0.00177 -0.00177 2.74192 R2 2.85593 -0.00002 0.00000 0.00007 0.00007 2.85600 R3 2.06500 0.00011 0.00000 0.00056 0.00056 2.06556 R4 2.06821 0.00008 0.00000 0.00055 0.00055 2.06876 R5 2.57619 0.00056 0.00000 0.00194 0.00194 2.57813 R6 2.26847 -0.00056 0.00000 -0.00125 -0.00125 2.26722 R7 2.73624 0.00044 0.00000 0.00014 0.00014 2.73637 R8 2.06445 -0.00002 0.00000 -0.00007 -0.00007 2.06438 R9 2.06192 -0.00004 0.00000 -0.00011 -0.00011 2.06181 R10 2.06166 -0.00005 0.00000 -0.00015 -0.00015 2.06150 R11 2.26711 0.00013 0.00000 0.00012 0.00012 2.26723 R12 2.01049 -0.00001 0.00000 0.00002 0.00002 2.01051 A1 1.88354 -0.00001 0.00000 -0.00026 -0.00026 1.88328 A2 1.89529 -0.00009 0.00000 -0.00139 -0.00139 1.89391 A3 1.89073 0.00025 0.00000 0.00415 0.00415 1.89488 A4 1.94726 -0.00004 0.00000 -0.00073 -0.00073 1.94652 A5 1.94243 -0.00012 0.00000 -0.00054 -0.00054 1.94189 A6 1.90312 0.00002 0.00000 -0.00108 -0.00108 1.90204 A7 2.02428 0.00056 0.00000 -0.00199 -0.00199 2.02229 A8 2.15781 -0.00055 0.00000 -0.00252 -0.00308 2.15474 A9 1.97252 0.00019 0.00000 0.00369 0.00313 1.97565 A10 2.14680 0.00089 0.00000 0.00521 0.00465 2.15145 A11 1.91312 0.00005 0.00000 0.00014 0.00014 1.91326 A12 1.93501 -0.00008 0.00000 -0.00033 -0.00033 1.93468 A13 1.93236 -0.00002 0.00000 -0.00028 -0.00028 1.93208 A14 1.89276 0.00001 0.00000 0.00020 0.00020 1.89296 A15 1.89361 0.00000 0.00000 0.00024 0.00024 1.89385 A16 1.89603 0.00004 0.00000 0.00006 0.00006 1.89608 A17 3.15493 -0.00002 0.00000 -0.00370 -0.00370 3.15123 A18 3.14885 0.00005 0.00000 0.00140 0.00140 3.15024 A19 3.12197 0.00040 0.00000 0.00330 0.00330 3.12527 A20 3.14594 0.00019 0.00000 0.00018 0.00018 3.14612 D1 -3.06550 -0.00006 0.00000 -0.03515 -0.03515 -3.10065 D2 -0.95204 -0.00016 0.00000 -0.03699 -0.03699 -0.98902 D3 1.11265 -0.00004 0.00000 -0.03672 -0.03672 1.07593 D4 -3.13177 -0.00011 0.00000 -0.00579 -0.00579 -3.13756 D5 -1.04273 -0.00012 0.00000 -0.00566 -0.00566 -1.04839 D6 1.06299 -0.00014 0.00000 -0.00600 -0.00600 1.05699 D7 1.07065 0.00002 0.00000 -0.00348 -0.00348 1.06717 D8 -3.12349 0.00002 0.00000 -0.00336 -0.00336 -3.12685 D9 -1.01778 -0.00000 0.00000 -0.00369 -0.00369 -1.02147 D10 -1.05943 0.00011 0.00000 -0.00119 -0.00120 -1.06063 D11 1.02961 0.00011 0.00000 -0.00107 -0.00107 1.02854 D12 3.13533 0.00009 0.00000 -0.00140 -0.00140 3.13392 D13 1.46608 -0.00517 0.00000 0.00000 0.00000 1.46608 D14 -1.79055 -0.00017 0.00000 0.06080 0.06077 -1.72978 D15 3.01529 0.00543 0.00000 0.06659 0.06664 3.08193 Item Value Threshold Converged? Maximum Force 0.002874 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.081159 0.001800 NO RMS Displacement 0.033945 0.001200 NO Predicted change in Energy=-1.890056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045249 -0.191869 0.240966 2 8 0 0.016611 0.770929 1.324703 3 6 0 1.185291 0.801329 2.027940 4 8 0 2.150399 1.423581 1.680381 5 6 0 -1.382054 -0.032985 -0.445935 6 1 0 -1.460257 -0.749700 -1.266662 7 1 0 -2.201084 -0.215598 0.251391 8 1 0 -1.488983 0.973257 -0.853501 9 1 0 0.783568 0.003299 -0.444394 10 1 0 0.068636 -1.196649 0.660381 11 6 0 1.121073 0.064773 3.272987 12 6 0 1.085878 -0.553977 4.300286 13 1 0 1.061157 -1.096389 5.215217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450963 0.000000 3 C 2.386199 1.364286 0.000000 4 O 3.082606 2.259537 1.199762 0.000000 5 C 1.511332 2.395350 3.661611 4.372759 0.000000 6 H 2.141580 3.347929 4.501002 5.142475 1.092423 7 H 2.155991 2.653942 3.956994 4.864599 1.091065 8 H 2.154007 2.655621 3.934971 4.457403 1.090901 9 H 1.093045 2.075376 2.628815 2.898292 2.165926 10 H 1.094742 2.077353 2.666281 3.498534 2.163920 11 C 3.258730 2.348255 1.448027 2.332866 4.483925 12 C 4.229498 3.428236 2.647697 3.450775 5.374825 13 H 5.175467 4.440050 3.711533 4.475686 6.256896 6 7 8 9 10 6 H 0.000000 7 H 1.771602 0.000000 8 H 1.772035 1.772357 0.000000 9 H 2.505571 3.072488 2.504531 0.000000 10 H 2.500154 2.506265 3.070261 1.780880 0.000000 11 C 5.285361 4.499487 4.966451 3.733177 3.086182 12 C 6.124706 5.226106 5.960191 4.786851 3.833631 13 H 6.963654 6.004797 6.900433 5.772137 4.662798 11 12 13 11 C 0.000000 12 C 1.199764 0.000000 13 H 2.263657 1.063917 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0126056 1.6195762 1.3026480 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.0957242993 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.99D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.004456 0.017005 -0.009479 Rot= 0.999999 0.000159 0.000196 0.001704 Ang= 0.20 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) = -344.617969715 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0039 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 6 0.000608972 0.001106176 -0.001170384 2 8 -0.000480373 -0.002682378 0.001192859 3 6 -0.000855856 0.003430444 0.001062909 4 8 0.000790875 -0.001855060 -0.001176395 5 6 -0.000013416 -0.000019600 -0.000006957 6 1 -0.000000220 0.000012482 -0.000010051 7 1 0.000004461 0.000001582 0.000002913 8 1 -0.000005543 0.000003052 -0.000007459 9 1 0.000009699 0.000034023 0.000020319 10 1 0.000001279 0.000044648 0.000009758 11 6 -0.000076346 -0.000095206 0.000095635 12 6 0.000009076 0.000026448 -0.000009229 13 1 0.000007391 -0.000006612 -0.000003916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430444 RMS 0.000890458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002848037 RMS 0.000517743 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 15 out of 61 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= -1.87D-04 DEPred=-1.89D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 7.5944D-01 3.3314D-01 Trust test= 9.90D-01 RLast= 1.11D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00300 0.02425 0.03768 0.04036 Eigenvalues --- 0.04558 0.05110 0.05660 0.05773 0.06369 Eigenvalues --- 0.07696 0.11855 0.13828 0.15798 0.15981 Eigenvalues --- 0.16175 0.17214 0.21458 0.23579 0.27676 Eigenvalues --- 0.31056 0.32024 0.33923 0.34556 0.34661 Eigenvalues --- 0.34761 0.35165 0.36894 0.38047 0.44163 Eigenvalues --- 0.95019 1.059561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.51229732D-07 EMin= 2.38164283D-03 Quartic linear search produced a step of 0.00177. Iteration 1 RMS(Cart)= 0.00111171 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74192 0.00006 -0.00000 0.00026 0.00026 2.74218 R2 2.85600 0.00002 0.00000 0.00005 0.00005 2.85605 R3 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R4 2.06876 -0.00004 0.00000 -0.00012 -0.00012 2.06864 R5 2.57813 -0.00009 0.00000 -0.00026 -0.00025 2.57787 R6 2.26722 0.00001 -0.00000 0.00002 0.00002 2.26724 R7 2.73637 0.00011 0.00000 0.00033 0.00033 2.73671 R8 2.06438 -0.00000 -0.00000 -0.00002 -0.00002 2.06436 R9 2.06181 -0.00000 -0.00000 -0.00001 -0.00001 2.06181 R10 2.06150 0.00001 -0.00000 0.00002 0.00002 2.06152 R11 2.26723 -0.00002 0.00000 -0.00002 -0.00002 2.26721 R12 2.01051 -0.00000 0.00000 -0.00000 -0.00000 2.01051 A1 1.88328 0.00005 -0.00000 0.00009 0.00009 1.88337 A2 1.89391 -0.00004 -0.00000 -0.00033 -0.00033 1.89358 A3 1.89488 -0.00003 0.00001 -0.00017 -0.00016 1.89472 A4 1.94652 0.00001 -0.00000 0.00009 0.00009 1.94661 A5 1.94189 0.00000 -0.00000 0.00014 0.00013 1.94202 A6 1.90204 0.00001 -0.00000 0.00016 0.00016 1.90220 A7 2.02229 -0.00001 -0.00000 -0.00001 -0.00001 2.02228 A8 2.15474 0.00009 -0.00001 0.00031 0.00030 2.15504 A9 1.97565 -0.00011 0.00001 -0.00027 -0.00027 1.97538 A10 2.15145 0.00009 0.00001 -0.00003 -0.00003 2.15143 A11 1.91326 0.00001 0.00000 0.00004 0.00004 1.91330 A12 1.93468 -0.00001 -0.00000 -0.00003 -0.00003 1.93465 A13 1.93208 0.00001 -0.00000 0.00000 0.00000 1.93208 A14 1.89296 0.00000 0.00000 0.00010 0.00010 1.89306 A15 1.89385 -0.00001 0.00000 -0.00012 -0.00012 1.89373 A16 1.89608 -0.00000 0.00000 0.00001 0.00001 1.89609 A17 3.15123 0.00005 -0.00001 0.00074 0.00073 3.15196 A18 3.15024 0.00001 0.00000 -0.00019 -0.00019 3.15006 A19 3.12527 -0.00001 0.00001 -0.00023 -0.00023 3.12504 A20 3.14612 -0.00002 0.00000 -0.00029 -0.00029 3.14583 D1 -3.10065 -0.00000 -0.00006 -0.00150 -0.00157 -3.10221 D2 -0.98902 0.00001 -0.00007 -0.00153 -0.00160 -0.99062 D3 1.07593 -0.00002 -0.00006 -0.00162 -0.00169 1.07424 D4 -3.13756 -0.00001 -0.00001 -0.00083 -0.00084 -3.13840 D5 -1.04839 -0.00001 -0.00001 -0.00070 -0.00071 -1.04910 D6 1.05699 -0.00001 -0.00001 -0.00071 -0.00072 1.05627 D7 1.06717 0.00001 -0.00001 -0.00054 -0.00055 1.06662 D8 -3.12685 0.00001 -0.00001 -0.00041 -0.00042 -3.12727 D9 -1.02147 0.00001 -0.00001 -0.00042 -0.00043 -1.02190 D10 -1.06063 -0.00001 -0.00000 -0.00090 -0.00090 -1.06153 D11 1.02854 -0.00001 -0.00000 -0.00077 -0.00077 1.02777 D12 3.13392 -0.00001 -0.00000 -0.00078 -0.00078 3.13314 D13 1.46608 -0.00285 0.00000 0.00000 -0.00000 1.46608 D14 -1.72978 -0.00155 0.00011 0.00006 0.00017 -1.72962 D15 3.08193 0.00142 0.00012 0.00006 0.00018 3.08211 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002494 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-1.303291D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044909 -0.191484 0.240553 2 8 0 0.017424 0.771641 1.324156 3 6 0 1.185813 0.801264 2.027646 4 8 0 2.151718 1.422525 1.680490 5 6 0 -1.382275 -0.033312 -0.445478 6 1 0 -1.460441 -0.749649 -1.266527 7 1 0 -2.200716 -0.216810 0.252300 8 1 0 -1.490202 0.973024 -0.852576 9 1 0 0.783414 0.004139 -0.445275 10 1 0 0.069782 -1.196002 0.660205 11 6 0 1.120331 0.064718 3.272839 12 6 0 1.084987 -0.553799 4.300265 13 1 0 1.060060 -1.096256 5.215162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451100 0.000000 3 C 2.386195 1.364151 0.000000 4 O 3.082793 2.259610 1.199773 0.000000 5 C 1.511359 2.395561 3.661685 4.373592 0.000000 6 H 2.141628 3.348141 4.501063 5.143048 1.092415 7 H 2.155988 2.654441 3.956882 4.865268 1.091060 8 H 2.154039 2.655495 3.935256 4.458930 1.090912 9 H 1.093045 2.075256 2.629196 2.898785 2.166012 10 H 1.094677 2.077304 2.665426 3.497446 2.163989 11 C 3.258555 2.348087 1.448204 2.333019 4.483138 12 C 4.229562 3.428368 2.647859 3.450651 5.374046 13 H 5.175549 4.440277 3.711692 4.475476 6.256013 6 7 8 9 10 6 H 0.000000 7 H 1.771655 0.000000 8 H 1.771961 1.772368 0.000000 9 H 2.505501 3.072534 2.504788 0.000000 10 H 2.500621 2.506065 3.070298 1.780925 0.000000 11 C 5.284830 4.498030 4.965778 3.733839 3.085276 12 C 6.124274 5.224503 5.959409 4.787733 3.833159 13 H 6.963143 6.003007 6.899508 5.773037 4.662429 11 12 13 11 C 0.000000 12 C 1.199756 0.000000 13 H 2.263650 1.063916 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0104897 1.6198181 1.3026695 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.0924388931 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.99D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000356 -0.000250 -0.000151 Rot= 1.000000 0.000099 0.000041 0.000223 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) = -344.617969867 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0039 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 6 0.000633352 0.001192639 -0.001156686 2 8 -0.000554287 -0.002678260 0.001103136 3 6 -0.000818528 0.003351212 0.001186036 4 8 0.000742702 -0.001863506 -0.001177970 5 6 0.000005738 0.000000327 0.000012189 6 1 0.000001259 -0.000000906 -0.000003381 7 1 -0.000001070 0.000000817 -0.000002495 8 1 -0.000000801 0.000000139 -0.000000219 9 1 0.000000868 0.000008248 0.000010057 10 1 0.000000375 0.000007223 0.000005267 11 6 -0.000008214 -0.000020343 0.000028053 12 6 -0.000002221 0.000003866 -0.000002821 13 1 0.000000828 -0.000001455 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351212 RMS 0.000885490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002842379 RMS 0.000515747 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 15 out of 61 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= -1.51D-07 DEPred=-1.30D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.70D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00238 0.00302 0.02425 0.03800 0.04113 Eigenvalues --- 0.04514 0.04890 0.05643 0.05768 0.06353 Eigenvalues --- 0.07927 0.11559 0.13774 0.15754 0.15990 Eigenvalues --- 0.16203 0.17036 0.21271 0.22921 0.25996 Eigenvalues --- 0.30299 0.32313 0.33961 0.34533 0.34636 Eigenvalues --- 0.34763 0.35159 0.35629 0.38045 0.44040 Eigenvalues --- 0.95618 1.059281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.57443951D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15209 -0.15209 Iteration 1 RMS(Cart)= 0.00020091 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74218 0.00002 0.00004 0.00008 0.00011 2.74230 R2 2.85605 -0.00001 0.00001 -0.00004 -0.00003 2.85602 R3 2.06556 -0.00000 0.00000 -0.00002 -0.00002 2.06554 R4 2.06864 -0.00000 -0.00002 -0.00001 -0.00003 2.06861 R5 2.57787 -0.00002 -0.00004 -0.00004 -0.00008 2.57780 R6 2.26724 -0.00003 0.00000 -0.00004 -0.00003 2.26721 R7 2.73671 0.00003 0.00005 0.00007 0.00012 2.73683 R8 2.06436 0.00000 -0.00000 0.00001 0.00001 2.06437 R9 2.06181 -0.00000 -0.00000 -0.00000 -0.00001 2.06180 R10 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06153 R11 2.26721 -0.00000 -0.00000 -0.00000 -0.00001 2.26721 R12 2.01051 -0.00000 -0.00000 -0.00000 -0.00000 2.01051 A1 1.88337 0.00001 0.00001 -0.00001 0.00000 1.88337 A2 1.89358 -0.00001 -0.00005 -0.00009 -0.00014 1.89343 A3 1.89472 -0.00001 -0.00002 -0.00004 -0.00007 1.89465 A4 1.94661 0.00001 0.00001 0.00005 0.00007 1.94668 A5 1.94202 0.00000 0.00002 0.00004 0.00006 1.94208 A6 1.90220 0.00000 0.00002 0.00005 0.00007 1.90227 A7 2.02228 -0.00001 -0.00000 -0.00005 -0.00005 2.02223 A8 2.15504 0.00003 0.00005 0.00003 0.00008 2.15512 A9 1.97538 -0.00004 -0.00004 -0.00005 -0.00009 1.97529 A10 2.15143 0.00008 -0.00000 0.00002 0.00002 2.15144 A11 1.91330 -0.00000 0.00001 -0.00002 -0.00002 1.91329 A12 1.93465 0.00000 -0.00000 0.00004 0.00003 1.93468 A13 1.93208 0.00000 0.00000 -0.00001 -0.00001 1.93207 A14 1.89306 -0.00000 0.00002 0.00000 0.00002 1.89308 A15 1.89373 -0.00000 -0.00002 -0.00001 -0.00003 1.89370 A16 1.89609 -0.00000 0.00000 -0.00001 -0.00000 1.89609 A17 3.15196 -0.00000 0.00011 -0.00020 -0.00009 3.15187 A18 3.15006 -0.00000 -0.00003 0.00005 0.00002 3.15007 A19 3.12504 -0.00000 -0.00003 0.00000 -0.00003 3.12501 A20 3.14583 -0.00000 -0.00004 -0.00005 -0.00009 3.14574 D1 -3.10221 -0.00000 -0.00024 0.00012 -0.00012 -3.10233 D2 -0.99062 0.00000 -0.00024 0.00012 -0.00012 -0.99074 D3 1.07424 -0.00000 -0.00026 0.00011 -0.00015 1.07409 D4 -3.13840 -0.00000 -0.00013 -0.00011 -0.00024 -3.13864 D5 -1.04910 -0.00000 -0.00011 -0.00010 -0.00020 -1.04930 D6 1.05627 -0.00000 -0.00011 -0.00008 -0.00019 1.05608 D7 1.06662 0.00000 -0.00008 -0.00002 -0.00010 1.06652 D8 -3.12727 0.00000 -0.00006 -0.00001 -0.00007 -3.12733 D9 -1.02190 0.00000 -0.00007 0.00001 -0.00006 -1.02195 D10 -1.06153 -0.00000 -0.00014 -0.00015 -0.00029 -1.06182 D11 1.02777 -0.00000 -0.00012 -0.00013 -0.00025 1.02752 D12 3.13314 -0.00000 -0.00012 -0.00012 -0.00024 3.13290 D13 1.46608 -0.00284 -0.00000 0.00000 -0.00000 1.46608 D14 -1.72962 -0.00155 0.00003 0.00003 0.00006 -1.72956 D15 3.08211 0.00141 0.00003 0.00004 0.00006 3.08217 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.212397D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4511 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,9) 1.093 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3642 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1998 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4482 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1998 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0639 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9092 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.494 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.5593 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.5326 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.2696 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.988 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.868 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.4746 -DE/DX = 0.0 ! ! A9 A(2,3,11) 113.1809 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.2676 -DE/DX = 0.0001 ! ! A11 A(1,5,6) 109.6242 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8471 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.7 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4643 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.5026 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6381 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.5941 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.4849 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.0515 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2428 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.7437 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -56.7584 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 61.5494 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.8169 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.1089 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.5198 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.1129 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.1791 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.5504 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.8212 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.8868 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.5155 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 84.0 -DE/DX = -0.0028 ! ! D14 D(1,2,3,11) -99.0997 -DE/DX = -0.0016 ! ! D15 D(2,3,4,11) 176.5917 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02727862 RMS(Int)= 0.00908603 Iteration 2 RMS(Cart)= 0.00056409 RMS(Int)= 0.00907937 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00907937 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00907937 Iteration 1 RMS(Cart)= 0.00960462 RMS(Int)= 0.00320460 Iteration 2 RMS(Cart)= 0.00338786 RMS(Int)= 0.00355122 Iteration 3 RMS(Cart)= 0.00119471 RMS(Int)= 0.00381545 Iteration 4 RMS(Cart)= 0.00042128 RMS(Int)= 0.00392218 Iteration 5 RMS(Cart)= 0.00014855 RMS(Int)= 0.00396132 Iteration 6 RMS(Cart)= 0.00005238 RMS(Int)= 0.00397530 Iteration 7 RMS(Cart)= 0.00001847 RMS(Int)= 0.00398025 Iteration 8 RMS(Cart)= 0.00000651 RMS(Int)= 0.00398200 Iteration 9 RMS(Cart)= 0.00000230 RMS(Int)= 0.00398262 Iteration 10 RMS(Cart)= 0.00000081 RMS(Int)= 0.00398284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049621 -0.200337 0.256643 2 8 0 0.026080 0.794950 1.310050 3 6 0 1.189792 0.821304 2.021304 4 8 0 2.136092 1.492896 1.716057 5 6 0 -1.378342 -0.034975 -0.444307 6 1 0 -1.466212 -0.774843 -1.243257 7 1 0 -2.205539 -0.178874 0.252502 8 1 0 -1.461467 0.960250 -0.883415 9 1 0 0.787651 -0.044237 -0.428507 10 1 0 0.040180 -1.193383 0.708518 11 6 0 1.124155 0.062994 3.253448 12 6 0 1.088627 -0.573582 4.269786 13 1 0 1.063589 -1.132164 5.174937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451204 0.000000 3 C 2.386195 1.364113 0.000000 4 O 3.126383 2.259230 1.199873 0.000000 5 C 1.511349 2.395609 3.661662 4.399183 0.000000 6 H 2.141609 3.348218 4.501045 5.184282 1.092450 7 H 2.156028 2.654593 3.956929 4.877147 1.091103 8 H 2.154067 2.655448 3.935209 4.470279 1.090962 9 H 1.093079 2.075284 2.629155 2.963144 2.166070 10 H 1.094712 2.077380 2.665329 3.553038 2.164052 11 C 3.229231 2.349111 1.448282 2.330710 4.466036 12 C 4.188107 3.429566 2.647945 3.448050 5.347776 13 H 5.128075 4.441570 3.711787 4.472701 6.224367 6 7 8 9 10 6 H 0.000000 7 H 1.771745 0.000000 8 H 1.772021 1.772443 0.000000 9 H 2.505494 3.072635 2.504888 0.000000 10 H 2.500764 2.506079 3.070395 1.781033 0.000000 11 C 5.256646 4.488991 4.960256 3.698855 3.038116 12 C 6.079585 5.210172 5.950723 4.737590 3.763778 13 H 6.908023 5.985509 6.888957 5.714745 4.582576 11 12 13 11 C 0.000000 12 C 1.199765 0.000000 13 H 2.263667 1.063926 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9382827 1.6320182 1.3047809 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.0907827231 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.00D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.010681 0.035364 -0.007386 Rot= 0.999961 -0.004564 0.000315 -0.007573 Ang= -1.01 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) = -344.617504049 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0039 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 6 -0.000091182 0.000408793 -0.000045265 2 8 0.000929963 -0.002677907 -0.001590014 3 6 -0.002510352 0.007827857 0.005265683 4 8 0.000790098 -0.003210419 -0.002476921 5 6 0.000005788 -0.000016550 -0.000121668 6 1 -0.000025354 0.000019352 0.000009848 7 1 0.000051296 -0.000010387 0.000001537 8 1 0.000006322 -0.000033386 0.000034635 9 1 0.000000391 0.000114753 -0.000066946 10 1 0.000039294 -0.000148770 -0.000204476 11 6 0.000866079 -0.002298590 -0.000903400 12 6 -0.000026316 -0.000093280 0.000032089 13 1 -0.000036029 0.000118536 0.000064898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007827857 RMS 0.001826420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004324956 RMS 0.000808579 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00238 0.00302 0.02425 0.03800 0.04113 Eigenvalues --- 0.04515 0.04888 0.05643 0.05768 0.06353 Eigenvalues --- 0.07926 0.11558 0.13775 0.15754 0.15990 Eigenvalues --- 0.16196 0.17024 0.21264 0.22920 0.25992 Eigenvalues --- 0.30294 0.32313 0.33961 0.34532 0.34636 Eigenvalues --- 0.34762 0.35158 0.35627 0.38045 0.44052 Eigenvalues --- 0.95618 1.059281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.70520546D-04 EMin= 2.38367702D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03276625 RMS(Int)= 0.00038740 Iteration 2 RMS(Cart)= 0.00077190 RMS(Int)= 0.00014115 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00014115 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74238 0.00006 0.00000 -0.00080 -0.00080 2.74158 R2 2.85603 -0.00000 0.00000 -0.00001 -0.00001 2.85603 R3 2.06562 0.00006 0.00000 0.00030 0.00030 2.06592 R4 2.06871 0.00005 0.00000 0.00024 0.00024 2.06895 R5 2.57780 0.00030 0.00000 0.00052 0.00052 2.57832 R6 2.26743 -0.00054 0.00000 -0.00120 -0.00120 2.26624 R7 2.73686 0.00047 0.00000 0.00100 0.00100 2.73786 R8 2.06443 -0.00002 0.00000 -0.00004 -0.00004 2.06439 R9 2.06189 -0.00004 0.00000 -0.00013 -0.00013 2.06175 R10 2.06162 -0.00004 0.00000 -0.00014 -0.00014 2.06148 R11 2.26723 0.00007 0.00000 0.00003 0.00003 2.26726 R12 2.01053 -0.00001 0.00000 0.00002 0.00002 2.01055 A1 1.88334 -0.00000 0.00000 -0.00017 -0.00017 1.88317 A2 1.89346 -0.00008 0.00000 -0.00225 -0.00225 1.89121 A3 1.89466 0.00021 0.00000 0.00318 0.00318 1.89784 A4 1.94667 -0.00004 0.00000 -0.00023 -0.00023 1.94643 A5 1.94208 -0.00010 0.00000 0.00007 0.00006 1.94215 A6 1.90228 0.00001 0.00000 -0.00054 -0.00054 1.90174 A7 2.02220 0.00063 0.00000 -0.00158 -0.00158 2.02062 A8 2.15433 -0.00062 0.00000 -0.00218 -0.00274 2.15158 A9 1.97666 0.00026 0.00000 0.00355 0.00300 1.97966 A10 2.14747 0.00073 0.00000 0.00426 0.00370 2.15117 A11 1.91325 0.00005 0.00000 0.00004 0.00004 1.91329 A12 1.93467 -0.00006 0.00000 -0.00012 -0.00012 1.93455 A13 1.93208 -0.00001 0.00000 -0.00023 -0.00023 1.93185 A14 1.89310 -0.00000 0.00000 0.00026 0.00026 1.89336 A15 1.89371 -0.00001 0.00000 0.00003 0.00003 1.89374 A16 1.89609 0.00002 0.00000 0.00004 0.00004 1.89613 A17 3.15187 0.00002 0.00000 -0.00278 -0.00278 3.14910 A18 3.15007 0.00006 0.00000 0.00139 0.00139 3.15147 A19 3.12501 0.00041 0.00000 0.00328 0.00328 3.12828 A20 3.14574 0.00020 0.00000 -0.00014 -0.00014 3.14560 D1 -3.10233 -0.00006 0.00000 -0.03356 -0.03356 -3.13589 D2 -0.99076 -0.00015 0.00000 -0.03524 -0.03523 -1.02599 D3 1.07410 -0.00007 0.00000 -0.03536 -0.03536 1.03873 D4 -3.13864 -0.00011 0.00000 -0.00649 -0.00649 3.13806 D5 -1.04930 -0.00011 0.00000 -0.00622 -0.00622 -1.05552 D6 1.05608 -0.00013 0.00000 -0.00640 -0.00640 1.04968 D7 1.06652 0.00002 0.00000 -0.00349 -0.00349 1.06303 D8 -3.12733 0.00002 0.00000 -0.00322 -0.00322 -3.13055 D9 -1.02195 -0.00000 0.00000 -0.00340 -0.00340 -1.02535 D10 -1.06182 0.00010 0.00000 -0.00267 -0.00267 -1.06449 D11 1.02751 0.00009 0.00000 -0.00240 -0.00240 1.02511 D12 3.13290 0.00008 0.00000 -0.00259 -0.00259 3.13031 D13 1.57080 -0.00292 0.00000 0.00000 0.00000 1.57080 D14 -1.67241 0.00106 0.00000 0.06061 0.06059 -1.61182 D15 3.03019 0.00432 0.00000 0.06636 0.06639 3.09658 Item Value Threshold Converged? Maximum Force 0.002879 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.078949 0.001800 NO RMS Displacement 0.033016 0.001200 NO Predicted change in Energy=-1.875539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043122 -0.189759 0.267725 2 8 0 0.037819 0.834233 1.292252 3 6 0 1.190365 0.853297 2.022205 4 8 0 2.155636 1.493423 1.711290 5 6 0 -1.376026 -0.044611 -0.429742 6 1 0 -1.465348 -0.802215 -1.211701 7 1 0 -2.198952 -0.175754 0.274494 8 1 0 -1.464772 0.940338 -0.890215 9 1 0 0.789984 -0.049277 -0.426078 10 1 0 0.051613 -1.171360 0.743292 11 6 0 1.115639 0.067832 3.237323 12 6 0 1.068222 -0.589707 4.239756 13 1 0 1.033928 -1.166439 5.133159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450782 0.000000 3 C 2.384881 1.364389 0.000000 4 O 3.122742 2.257271 1.199240 0.000000 5 C 1.511344 2.395117 3.661235 4.407063 0.000000 6 H 2.141618 3.347723 4.500186 5.188964 1.092429 7 H 2.155885 2.656887 3.949798 4.879853 1.091033 8 H 2.153841 2.651830 3.942019 4.492336 1.090887 9 H 1.093236 2.073403 2.639893 2.968715 2.166018 10 H 1.094842 2.079411 2.651718 3.530580 2.164191 11 C 3.198062 2.352099 1.448811 2.332955 4.434908 12 C 4.143921 3.431781 2.648531 3.451817 5.298650 13 H 5.078030 4.443814 3.712390 4.476860 6.165407 6 7 8 9 10 6 H 0.000000 7 H 1.771835 0.000000 8 H 1.771961 1.772350 0.000000 9 H 2.504125 3.072545 2.505731 0.000000 10 H 2.501886 2.505203 3.070347 1.780923 0.000000 11 C 5.216540 4.452438 4.945337 3.679711 2.981265 12 C 6.015191 5.154521 5.922306 4.705262 3.687422 13 H 6.829076 5.919425 6.852958 5.675621 4.498433 11 12 13 11 C 0.000000 12 C 1.199782 0.000000 13 H 2.263690 1.063938 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8409908 1.6551139 1.3139020 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3372482657 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.01D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.004302 0.016374 -0.009721 Rot= 0.999999 0.000044 0.000250 0.001371 Ang= 0.16 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) = -344.617688603 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0039 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 6 0.000090231 0.000293951 -0.000185469 2 8 -0.000080051 -0.000640959 0.000259652 3 6 -0.000323255 0.000684495 0.000289769 4 8 0.000337222 -0.000311858 -0.000288760 5 6 0.000014173 -0.000025970 -0.000038628 6 1 -0.000013446 0.000008395 -0.000000613 7 1 0.000001798 -0.000005046 0.000003951 8 1 -0.000006043 0.000003581 -0.000004060 9 1 0.000005036 -0.000006422 -0.000019055 10 1 0.000007379 0.000007502 -0.000024759 11 6 -0.000054111 -0.000023727 0.000008061 12 6 0.000015866 0.000014210 -0.000001603 13 1 0.000005201 0.000001848 0.000001514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684495 RMS 0.000200824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637337 RMS 0.000121596 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 16 out of 61 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= -1.85D-04 DEPred=-1.88D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 7.5944D-01 3.2789D-01 Trust test= 9.84D-01 RLast= 1.09D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00303 0.02425 0.03831 0.04098 Eigenvalues --- 0.04557 0.04889 0.05644 0.05770 0.06354 Eigenvalues --- 0.07923 0.11557 0.13775 0.15754 0.15990 Eigenvalues --- 0.16206 0.17043 0.21233 0.22936 0.26006 Eigenvalues --- 0.30291 0.32316 0.33962 0.34531 0.34636 Eigenvalues --- 0.34763 0.35158 0.35632 0.38045 0.44029 Eigenvalues --- 0.95670 1.059291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.84345567D-07 EMin= 2.38985223D-03 Quartic linear search produced a step of -0.00550. Iteration 1 RMS(Cart)= 0.00125110 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74158 -0.00001 0.00000 -0.00017 -0.00016 2.74142 R2 2.85603 0.00002 0.00000 0.00004 0.00004 2.85607 R3 2.06592 0.00002 -0.00000 0.00007 0.00006 2.06598 R4 2.06895 -0.00002 -0.00000 -0.00004 -0.00004 2.06891 R5 2.57832 -0.00001 -0.00000 -0.00015 -0.00015 2.57817 R6 2.26624 0.00018 0.00001 0.00020 0.00021 2.26644 R7 2.73786 0.00001 -0.00001 0.00004 0.00003 2.73789 R8 2.06439 -0.00000 0.00000 -0.00001 -0.00001 2.06438 R9 2.06175 0.00000 0.00000 0.00001 0.00001 2.06176 R10 2.06148 0.00001 0.00000 0.00001 0.00001 2.06149 R11 2.26726 -0.00001 -0.00000 -0.00001 -0.00001 2.26725 R12 2.01055 0.00000 -0.00000 -0.00000 -0.00000 2.01055 A1 1.88317 0.00004 0.00000 0.00018 0.00018 1.88335 A2 1.89121 -0.00001 0.00001 0.00006 0.00007 1.89128 A3 1.89784 -0.00000 -0.00002 0.00015 0.00013 1.89797 A4 1.94643 -0.00002 0.00000 -0.00016 -0.00016 1.94627 A5 1.94215 -0.00001 -0.00000 -0.00002 -0.00002 1.94212 A6 1.90174 -0.00000 0.00000 -0.00019 -0.00019 1.90155 A7 2.02062 0.00014 0.00001 0.00067 0.00067 2.02129 A8 2.15158 0.00006 0.00002 0.00018 0.00020 2.15178 A9 1.97966 -0.00004 -0.00002 -0.00003 -0.00004 1.97962 A10 2.15117 -0.00001 -0.00002 -0.00016 -0.00017 2.15100 A11 1.91329 0.00002 -0.00000 0.00008 0.00008 1.91338 A12 1.93455 -0.00001 0.00000 -0.00001 -0.00001 1.93454 A13 1.93185 0.00001 0.00000 0.00001 0.00002 1.93186 A14 1.89336 -0.00001 -0.00000 -0.00005 -0.00005 1.89331 A15 1.89374 -0.00001 -0.00000 -0.00002 -0.00002 1.89372 A16 1.89613 0.00000 -0.00000 -0.00002 -0.00002 1.89611 A17 3.14910 0.00007 0.00002 0.00113 0.00114 3.15024 A18 3.15147 0.00001 -0.00001 -0.00019 -0.00020 3.15127 A19 3.12828 0.00000 -0.00002 -0.00000 -0.00002 3.12826 A20 3.14560 -0.00000 0.00000 0.00001 0.00001 3.14561 D1 -3.13589 -0.00000 0.00018 -0.00154 -0.00136 -3.13724 D2 -1.02599 -0.00001 0.00019 -0.00160 -0.00140 -1.02740 D3 1.03873 -0.00001 0.00019 -0.00171 -0.00151 1.03722 D4 3.13806 -0.00000 0.00004 -0.00057 -0.00054 3.13752 D5 -1.05552 -0.00001 0.00003 -0.00059 -0.00055 -1.05607 D6 1.04968 -0.00001 0.00004 -0.00061 -0.00057 1.04911 D7 1.06303 -0.00001 0.00002 -0.00067 -0.00065 1.06238 D8 -3.13055 -0.00001 0.00002 -0.00068 -0.00066 -3.13121 D9 -1.02535 -0.00001 0.00002 -0.00070 -0.00068 -1.02603 D10 -1.06449 0.00001 0.00001 -0.00029 -0.00028 -1.06477 D11 1.02511 0.00001 0.00001 -0.00030 -0.00029 1.02482 D12 3.13031 0.00001 0.00001 -0.00032 -0.00031 3.13000 D13 1.57080 -0.00064 -0.00000 0.00000 -0.00000 1.57080 D14 -1.61182 -0.00036 -0.00033 -0.00006 -0.00040 -1.61221 D15 3.09658 0.00030 -0.00036 -0.00007 -0.00043 3.09615 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002933 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-1.487027D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042841 -0.189559 0.266891 2 8 0 0.038668 0.833958 1.291726 3 6 0 1.190742 0.852683 2.022279 4 8 0 2.156548 1.492572 1.712114 5 6 0 -1.376313 -0.044680 -0.429591 6 1 0 -1.465752 -0.801660 -1.212131 7 1 0 -2.198686 -0.176941 0.275087 8 1 0 -1.466016 0.940605 -0.889172 9 1 0 0.789630 -0.048592 -0.427630 10 1 0 0.052690 -1.171374 0.741803 11 6 0 1.114916 0.067549 3.237563 12 6 0 1.067806 -0.589219 4.240512 13 1 0 1.033596 -1.165343 5.134309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450696 0.000000 3 C 2.385244 1.364307 0.000000 4 O 3.123387 2.257413 1.199350 0.000000 5 C 1.511365 2.395226 3.661516 4.408078 0.000000 6 H 2.141692 3.347809 4.500580 5.189968 1.092422 7 H 2.155897 2.657297 3.949814 4.880613 1.091037 8 H 2.153875 2.651747 3.942416 4.493810 1.090894 9 H 1.093270 2.073409 2.641069 2.970211 2.165947 10 H 1.094818 2.079415 2.651714 3.530485 2.164175 11 C 3.198656 2.352015 1.448827 2.332956 4.434730 12 C 4.145230 3.432186 2.648538 3.451378 5.299066 13 H 5.079629 4.444382 3.712392 4.476266 6.166079 6 7 8 9 10 6 H 0.000000 7 H 1.771802 0.000000 8 H 1.771945 1.772347 0.000000 9 H 2.503857 3.072510 2.505887 0.000000 10 H 2.502042 2.505078 3.070342 1.780813 0.000000 11 C 5.216814 4.451516 4.945036 3.681432 2.981957 12 C 6.016258 5.154080 5.922354 4.707570 3.689218 13 H 6.830542 5.919174 6.853131 5.678188 4.500702 11 12 13 11 C 0.000000 12 C 1.199779 0.000000 13 H 2.263687 1.063937 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8415163 1.6546758 1.3136169 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3249880806 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.01D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000509 -0.000453 0.000107 Rot= 1.000000 0.000070 0.000066 0.000164 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) = -344.617688767 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0039 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 6 0.000151106 0.000265598 -0.000254486 2 8 -0.000130487 -0.000595433 0.000246294 3 6 -0.000204580 0.000743152 0.000289834 4 8 0.000184709 -0.000410582 -0.000276010 5 6 0.000002289 -0.000006264 -0.000006038 6 1 -0.000001553 0.000003339 0.000000682 7 1 -0.000000280 -0.000000168 0.000002569 8 1 -0.000002583 0.000001255 -0.000003332 9 1 -0.000000012 0.000002461 0.000001940 10 1 -0.000000328 -0.000001025 -0.000003387 11 6 0.000005522 -0.000005075 0.000003261 12 6 -0.000003528 0.000002406 -0.000001895 13 1 -0.000000275 0.000000337 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743152 RMS 0.000199204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647127 RMS 0.000117559 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 16 out of 61 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= -1.64D-07 DEPred=-1.49D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.32D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00238 0.00302 0.02431 0.03863 0.04169 Eigenvalues --- 0.04573 0.04890 0.05641 0.05770 0.06325 Eigenvalues --- 0.08186 0.11557 0.13787 0.15748 0.15756 Eigenvalues --- 0.16034 0.16719 0.19007 0.22760 0.25832 Eigenvalues --- 0.30222 0.32287 0.33992 0.34515 0.34639 Eigenvalues --- 0.34766 0.35172 0.35649 0.38045 0.43977 Eigenvalues --- 0.96967 1.059141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.00926064D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11073 -0.11073 Iteration 1 RMS(Cart)= 0.00025983 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74142 -0.00001 -0.00002 -0.00006 -0.00007 2.74134 R2 2.85607 0.00000 0.00000 0.00001 0.00002 2.85608 R3 2.06598 -0.00000 0.00001 -0.00000 0.00000 2.06598 R4 2.06891 -0.00000 -0.00000 0.00000 -0.00000 2.06891 R5 2.57817 -0.00000 -0.00002 -0.00002 -0.00003 2.57813 R6 2.26644 0.00000 0.00002 -0.00000 0.00002 2.26646 R7 2.73789 0.00000 0.00000 -0.00000 0.00000 2.73789 R8 2.06438 -0.00000 -0.00000 -0.00001 -0.00001 2.06437 R9 2.06176 0.00000 0.00000 0.00001 0.00001 2.06177 R10 2.06149 0.00000 0.00000 0.00001 0.00001 2.06150 R11 2.26725 -0.00000 -0.00000 -0.00000 -0.00000 2.26725 R12 2.01055 0.00000 -0.00000 0.00000 0.00000 2.01055 A1 1.88335 0.00001 0.00002 0.00001 0.00003 1.88338 A2 1.89128 -0.00000 0.00001 -0.00004 -0.00004 1.89125 A3 1.89797 0.00000 0.00001 0.00003 0.00004 1.89801 A4 1.94627 0.00000 -0.00002 0.00002 -0.00000 1.94627 A5 1.94212 -0.00000 -0.00000 -0.00001 -0.00001 1.94211 A6 1.90155 0.00000 -0.00002 0.00000 -0.00002 1.90153 A7 2.02129 0.00004 0.00007 0.00014 0.00022 2.02151 A8 2.15178 0.00001 0.00002 0.00001 0.00003 2.15181 A9 1.97962 -0.00001 -0.00000 -0.00001 -0.00001 1.97961 A10 2.15100 0.00001 -0.00002 0.00000 -0.00002 2.15098 A11 1.91338 0.00000 0.00001 0.00000 0.00001 1.91339 A12 1.93454 -0.00000 -0.00000 -0.00001 -0.00001 1.93452 A13 1.93186 0.00000 0.00000 0.00003 0.00003 1.93189 A14 1.89331 0.00000 -0.00001 0.00000 -0.00000 1.89331 A15 1.89372 -0.00000 -0.00000 -0.00002 -0.00002 1.89370 A16 1.89611 -0.00000 -0.00000 -0.00000 -0.00001 1.89611 A17 3.15024 -0.00001 0.00013 -0.00019 -0.00007 3.15018 A18 3.15127 0.00000 -0.00002 0.00006 0.00004 3.15130 A19 3.12826 0.00001 -0.00000 0.00012 0.00012 3.12838 A20 3.14561 0.00000 0.00000 -0.00004 -0.00004 3.14557 D1 -3.13724 -0.00000 -0.00015 -0.00007 -0.00022 -3.13747 D2 -1.02740 -0.00000 -0.00016 -0.00007 -0.00023 -1.02763 D3 1.03722 -0.00000 -0.00017 -0.00008 -0.00025 1.03697 D4 3.13752 -0.00000 -0.00006 0.00002 -0.00004 3.13748 D5 -1.05607 -0.00000 -0.00006 0.00002 -0.00005 -1.05612 D6 1.04911 -0.00000 -0.00006 0.00002 -0.00004 1.04906 D7 1.06238 0.00000 -0.00007 0.00006 -0.00001 1.06237 D8 -3.13121 0.00000 -0.00007 0.00005 -0.00002 -3.13123 D9 -1.02603 0.00000 -0.00008 0.00006 -0.00002 -1.02605 D10 -1.06477 0.00000 -0.00003 0.00005 0.00002 -1.06475 D11 1.02482 0.00000 -0.00003 0.00005 0.00001 1.02483 D12 3.13000 0.00000 -0.00003 0.00005 0.00002 3.13001 D13 1.57080 -0.00065 -0.00000 0.00000 -0.00000 1.57080 D14 -1.61221 -0.00035 -0.00004 0.00002 -0.00003 -1.61224 D15 3.09615 0.00032 -0.00005 0.00002 -0.00003 3.09612 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-6.806331D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4507 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3643 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1994 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4488 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.091 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1998 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0639 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9081 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.3624 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.7456 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.5131 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.2755 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.9509 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8116 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.288 -DE/DX = 0.0 ! ! A9 A(2,3,11) 113.4237 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.2433 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6284 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8409 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.6876 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4788 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.502 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6394 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.4956 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.5543 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.2363 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2302 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.7509 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -58.8655 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 59.4284 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.7669 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.5084 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.1094 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.8701 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4052 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.7874 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.0068 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.7179 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.3357 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 90.0 -DE/DX = -0.0006 ! ! D14 D(1,2,3,11) -92.373 -DE/DX = -0.0004 ! ! D15 D(2,3,4,11) 177.3963 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02728781 RMS(Int)= 0.00908168 Iteration 2 RMS(Cart)= 0.00058525 RMS(Int)= 0.00907487 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00907487 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00907487 Iteration 1 RMS(Cart)= 0.00959557 RMS(Int)= 0.00320031 Iteration 2 RMS(Cart)= 0.00338136 RMS(Int)= 0.00354638 Iteration 3 RMS(Cart)= 0.00119145 RMS(Int)= 0.00380994 Iteration 4 RMS(Cart)= 0.00041981 RMS(Int)= 0.00391631 Iteration 5 RMS(Cart)= 0.00014792 RMS(Int)= 0.00395529 Iteration 6 RMS(Cart)= 0.00005212 RMS(Int)= 0.00396920 Iteration 7 RMS(Cart)= 0.00001836 RMS(Int)= 0.00397412 Iteration 8 RMS(Cart)= 0.00000647 RMS(Int)= 0.00397586 Iteration 9 RMS(Cart)= 0.00000228 RMS(Int)= 0.00397647 Iteration 10 RMS(Cart)= 0.00000080 RMS(Int)= 0.00397669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047668 -0.198153 0.283262 2 8 0 0.048642 0.854831 1.276478 3 6 0 1.195169 0.871389 2.015731 4 8 0 2.139648 1.561091 1.749226 5 6 0 -1.372441 -0.046177 -0.428179 6 1 0 -1.472603 -0.825082 -1.187599 7 1 0 -2.202755 -0.138576 0.273612 8 1 0 -1.437146 0.926061 -0.918821 9 1 0 0.792864 -0.096977 -0.408555 10 1 0 0.022790 -1.166585 0.789137 11 6 0 1.119191 0.065656 3.217462 12 6 0 1.071834 -0.608100 4.209078 13 1 0 1.037462 -1.199379 5.092927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450700 0.000000 3 C 2.385375 1.364292 0.000000 4 O 3.166755 2.257121 1.199481 0.000000 5 C 1.511380 2.395235 3.661591 4.433866 0.000000 6 H 2.141708 3.347831 4.500705 5.231359 1.092448 7 H 2.155932 2.657327 3.949797 4.891091 1.091087 8 H 2.153953 2.651788 3.942545 4.507238 1.090947 9 H 1.093317 2.073438 2.641353 3.036286 2.165990 10 H 1.094866 2.079493 2.651856 3.583723 2.164218 11 C 3.168704 2.352932 1.448840 2.330960 4.417175 12 C 4.102849 3.433253 2.648560 3.449129 5.272038 13 H 5.031186 4.445540 3.712424 4.473852 6.133524 6 7 8 9 10 6 H 0.000000 7 H 1.771877 0.000000 8 H 1.772005 1.772429 0.000000 9 H 2.503875 3.072591 2.505978 0.000000 10 H 2.502061 2.505118 3.070456 1.780882 0.000000 11 C 5.188003 4.443343 4.938015 3.644303 2.935520 12 C 5.970374 5.141136 5.911343 4.654203 3.620552 13 H 6.773886 5.903398 6.839759 5.616176 4.421905 11 12 13 11 C 0.000000 12 C 1.199788 0.000000 13 H 2.263706 1.063947 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7777687 1.6677181 1.3152404 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3396508204 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.03D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.011199 0.033939 -0.007759 Rot= 0.999964 -0.004452 0.000336 -0.007281 Ang= -0.98 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) = -344.617574925 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0039 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 6 -0.000621313 -0.000433914 0.000729129 2 8 0.001750769 -0.000800131 -0.002257975 3 6 -0.002216776 0.005300394 0.004247811 4 8 0.000216458 -0.001802498 -0.001559589 5 6 0.000002008 -0.000021342 -0.000121436 6 1 -0.000027381 0.000026376 0.000010918 7 1 0.000044027 -0.000008048 0.000000309 8 1 -0.000004690 -0.000031985 0.000028183 9 1 -0.000033996 0.000096068 -0.000046675 10 1 0.000044292 -0.000108517 -0.000185191 11 6 0.000896976 -0.002279129 -0.000902145 12 6 -0.000016691 -0.000055739 -0.000015220 13 1 -0.000033684 0.000118464 0.000071882 ------------------------------------------------------------------- Cartesian Forces: Max 0.005300394 RMS 0.001373823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003221923 RMS 0.000623154 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00238 0.00302 0.02431 0.03863 0.04168 Eigenvalues --- 0.04574 0.04888 0.05641 0.05770 0.06325 Eigenvalues --- 0.08185 0.11555 0.13788 0.15747 0.15756 Eigenvalues --- 0.16032 0.16722 0.18983 0.22760 0.25829 Eigenvalues --- 0.30218 0.32287 0.33992 0.34514 0.34639 Eigenvalues --- 0.34766 0.35171 0.35648 0.38045 0.43990 Eigenvalues --- 0.96967 1.059141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.52875020D-04 EMin= 2.38064697D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02931269 RMS(Int)= 0.00032689 Iteration 2 RMS(Cart)= 0.00058366 RMS(Int)= 0.00013206 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00013206 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74143 0.00011 0.00000 -0.00053 -0.00053 2.74090 R2 2.85609 0.00002 0.00000 0.00009 0.00009 2.85619 R3 2.06607 0.00001 0.00000 0.00024 0.00024 2.06632 R4 2.06900 0.00001 0.00000 -0.00000 -0.00000 2.06899 R5 2.57814 0.00004 0.00000 -0.00053 -0.00053 2.57761 R6 2.26669 -0.00052 0.00000 -0.00066 -0.00066 2.26604 R7 2.73791 0.00049 0.00000 0.00113 0.00113 2.73904 R8 2.06443 -0.00002 0.00000 -0.00003 -0.00003 2.06440 R9 2.06185 -0.00003 0.00000 -0.00013 -0.00013 2.06172 R10 2.06159 -0.00004 0.00000 -0.00017 -0.00017 2.06142 R11 2.26727 0.00001 0.00000 -0.00002 -0.00002 2.26726 R12 2.01057 -0.00000 0.00000 0.00002 0.00002 2.01059 A1 1.88334 0.00000 0.00000 0.00010 0.00010 1.88344 A2 1.89127 -0.00007 0.00000 -0.00188 -0.00188 1.88939 A3 1.89802 0.00018 0.00000 0.00266 0.00266 1.90068 A4 1.94626 -0.00004 0.00000 -0.00044 -0.00045 1.94582 A5 1.94211 -0.00007 0.00000 0.00025 0.00025 1.94237 A6 1.90154 0.00001 0.00000 -0.00065 -0.00065 1.90089 A7 2.02148 0.00079 0.00000 -0.00017 -0.00017 2.02131 A8 2.15114 -0.00070 0.00000 -0.00221 -0.00273 2.14840 A9 1.98081 0.00034 0.00000 0.00384 0.00332 1.98413 A10 2.14760 0.00060 0.00000 0.00314 0.00262 2.15022 A11 1.91335 0.00006 0.00000 0.00010 0.00010 1.91345 A12 1.93452 -0.00006 0.00000 -0.00007 -0.00007 1.93445 A13 1.93190 0.00000 0.00000 -0.00020 -0.00020 1.93169 A14 1.89333 -0.00000 0.00000 0.00009 0.00009 1.89343 A15 1.89371 -0.00001 0.00000 0.00005 0.00005 1.89377 A16 1.89611 0.00001 0.00000 0.00003 0.00003 1.89615 A17 3.15018 0.00006 0.00000 0.00075 0.00075 3.15093 A18 3.15130 0.00007 0.00000 0.00079 0.00079 3.15209 A19 3.12838 0.00043 0.00000 0.00305 0.00305 3.13144 A20 3.14557 0.00021 0.00000 0.00032 0.00032 3.14589 D1 -3.13747 -0.00006 0.00000 -0.03115 -0.03115 3.11457 D2 -1.02764 -0.00015 0.00000 -0.03271 -0.03270 -1.06035 D3 1.03698 -0.00008 0.00000 -0.03305 -0.03305 1.00393 D4 3.13748 -0.00009 0.00000 -0.00609 -0.00609 3.13140 D5 -1.05612 -0.00010 0.00000 -0.00595 -0.00595 -1.06207 D6 1.04907 -0.00011 0.00000 -0.00609 -0.00609 1.04298 D7 1.06237 0.00002 0.00000 -0.00359 -0.00359 1.05878 D8 -3.13123 0.00001 0.00000 -0.00345 -0.00345 -3.13468 D9 -1.02605 -0.00000 0.00000 -0.00359 -0.00359 -1.02963 D10 -1.06476 0.00009 0.00000 -0.00262 -0.00262 -1.06738 D11 1.02483 0.00008 0.00000 -0.00249 -0.00249 1.02235 D12 3.13001 0.00007 0.00000 -0.00262 -0.00262 3.12739 D13 1.67551 -0.00077 0.00000 0.00000 0.00000 1.67552 D14 -1.55517 0.00219 0.00000 0.05860 0.05860 -1.49657 D15 3.04409 0.00322 0.00000 0.06413 0.06413 3.10822 Item Value Threshold Converged? Maximum Force 0.002837 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.073190 0.001800 NO RMS Displacement 0.029448 0.001200 NO Predicted change in Energy=-1.784356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041877 -0.189324 0.293416 2 8 0 0.059996 0.888364 1.258780 3 6 0 1.193103 0.900496 2.018024 4 8 0 2.155454 1.562781 1.747505 5 6 0 -1.369919 -0.054441 -0.415474 6 1 0 -1.471654 -0.848695 -1.158587 7 1 0 -2.197042 -0.134174 0.291508 8 1 0 -1.438478 0.907517 -0.925280 9 1 0 0.795302 -0.103994 -0.404779 10 1 0 0.031897 -1.145991 0.820741 11 6 0 1.109168 0.069326 3.202500 12 6 0 1.054617 -0.622502 4.181209 13 1 0 1.014419 -1.229363 5.054197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450419 0.000000 3 C 2.384776 1.364013 0.000000 4 O 3.164255 2.254914 1.199134 0.000000 5 C 1.511428 2.395134 3.660998 4.440962 0.000000 6 H 2.141809 3.347684 4.500162 5.236076 1.092431 7 H 2.155872 2.659966 3.942650 4.893241 1.091015 8 H 2.153782 2.648757 3.948204 4.526533 1.090856 9 H 1.093447 2.071926 2.652776 3.043103 2.165815 10 H 1.094864 2.081170 2.640075 3.564524 2.164440 11 C 3.139199 2.355766 1.449438 2.332839 4.387588 12 C 4.062619 3.436943 2.649163 3.451119 5.227864 13 H 4.986229 4.449818 3.713027 4.475739 6.081350 6 7 8 9 10 6 H 0.000000 7 H 1.771865 0.000000 8 H 1.771952 1.772319 0.000000 9 H 2.502378 3.072434 2.506761 0.000000 10 H 2.503356 2.504402 3.070422 1.780575 0.000000 11 C 5.149998 4.409797 4.922564 3.625054 2.882756 12 C 5.911567 5.093282 5.884957 4.622486 3.551442 13 H 6.702548 5.847745 6.807137 5.578072 4.346774 11 12 13 11 C 0.000000 12 C 1.199780 0.000000 13 H 2.263703 1.063957 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7000349 1.6890916 1.3233468 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.5731084085 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.03D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.004038 0.015063 -0.008997 Rot= 1.000000 -0.000152 0.000345 0.000919 Ang= -0.11 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) = -344.617750374 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0039 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 6 -0.000517281 -0.000503711 0.000598132 2 8 0.000563394 0.000984358 -0.000606107 3 6 0.000357685 -0.001346412 -0.000729604 4 8 -0.000434632 0.000821746 0.000663557 5 6 0.000017254 -0.000030202 -0.000004027 6 1 -0.000001493 0.000018566 -0.000000659 7 1 -0.000005595 0.000003854 0.000010298 8 1 -0.000017517 0.000009458 -0.000020337 9 1 0.000000810 0.000045518 0.000038902 10 1 -0.000003363 0.000012300 -0.000024638 11 6 0.000074592 -0.000038257 0.000095825 12 6 -0.000035224 0.000026007 -0.000020902 13 1 0.000001369 -0.000003224 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346412 RMS 0.000403060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001379773 RMS 0.000255880 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 17 out of 61 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= -1.75D-04 DEPred=-1.78D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 7.5944D-01 3.1316D-01 Trust test= 9.83D-01 RLast= 1.04D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00302 0.02431 0.03871 0.04215 Eigenvalues --- 0.04585 0.04915 0.05641 0.05770 0.06325 Eigenvalues --- 0.08186 0.11560 0.13786 0.15740 0.15757 Eigenvalues --- 0.16033 0.16718 0.18941 0.22765 0.25844 Eigenvalues --- 0.30206 0.32287 0.33991 0.34508 0.34639 Eigenvalues --- 0.34766 0.35173 0.35634 0.38045 0.43951 Eigenvalues --- 0.96946 1.059151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.36090753D-07 EMin= 2.38602100D-03 Quartic linear search produced a step of -0.00790. Iteration 1 RMS(Cart)= 0.00204577 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74090 -0.00003 0.00000 -0.00025 -0.00025 2.74065 R2 2.85619 0.00001 -0.00000 0.00003 0.00003 2.85622 R3 2.06632 -0.00002 -0.00000 -0.00003 -0.00003 2.06629 R4 2.06899 -0.00002 0.00000 -0.00010 -0.00010 2.06889 R5 2.57761 -0.00003 0.00000 -0.00040 -0.00040 2.57721 R6 2.26604 -0.00004 0.00001 0.00011 0.00012 2.26615 R7 2.73904 0.00007 -0.00001 0.00020 0.00019 2.73923 R8 2.06440 -0.00001 0.00000 -0.00005 -0.00005 2.06435 R9 2.06172 0.00001 0.00000 0.00004 0.00004 2.06176 R10 2.06142 0.00002 0.00000 0.00005 0.00005 2.06147 R11 2.26726 -0.00003 0.00000 -0.00003 -0.00003 2.26722 R12 2.01059 0.00000 -0.00000 0.00000 0.00000 2.01059 A1 1.88344 0.00003 -0.00000 0.00005 0.00004 1.88348 A2 1.88939 -0.00006 0.00001 -0.00063 -0.00062 1.88877 A3 1.90068 0.00001 -0.00002 0.00024 0.00022 1.90090 A4 1.94582 0.00002 0.00000 0.00016 0.00016 1.94598 A5 1.94237 -0.00002 -0.00000 0.00009 0.00009 1.94245 A6 1.90089 0.00001 0.00001 0.00008 0.00009 1.90098 A7 2.02131 0.00032 0.00000 0.00170 0.00171 2.02302 A8 2.14840 0.00004 0.00002 0.00028 0.00031 2.14871 A9 1.98413 0.00002 -0.00003 0.00017 0.00015 1.98428 A10 2.15022 -0.00008 -0.00002 -0.00046 -0.00048 2.14975 A11 1.91345 0.00001 -0.00000 -0.00003 -0.00003 1.91342 A12 1.93445 -0.00001 0.00000 0.00002 0.00002 1.93446 A13 1.93169 0.00003 0.00000 0.00016 0.00016 1.93185 A14 1.89343 0.00000 -0.00000 0.00004 0.00004 1.89347 A15 1.89377 -0.00002 -0.00000 -0.00014 -0.00014 1.89362 A16 1.89615 -0.00001 -0.00000 -0.00004 -0.00004 1.89610 A17 3.15093 -0.00006 -0.00001 -0.00072 -0.00073 3.15020 A18 3.15209 -0.00000 -0.00001 0.00043 0.00042 3.15252 A19 3.13144 0.00004 -0.00002 0.00093 0.00090 3.13234 A20 3.14589 -0.00001 -0.00000 -0.00059 -0.00059 3.14530 D1 3.11457 -0.00001 0.00025 -0.00171 -0.00147 3.11311 D2 -1.06035 0.00000 0.00026 -0.00186 -0.00160 -1.06195 D3 1.00393 -0.00001 0.00026 -0.00198 -0.00172 1.00221 D4 3.13140 -0.00002 0.00005 -0.00077 -0.00073 3.13067 D5 -1.06207 -0.00002 0.00005 -0.00073 -0.00069 -1.06275 D6 1.04298 -0.00002 0.00005 -0.00067 -0.00063 1.04235 D7 1.05878 0.00002 0.00003 -0.00012 -0.00009 1.05869 D8 -3.13468 0.00002 0.00003 -0.00008 -0.00005 -3.13473 D9 -1.02963 0.00002 0.00003 -0.00002 0.00001 -1.02963 D10 -1.06738 0.00000 0.00002 -0.00040 -0.00038 -1.06775 D11 1.02235 0.00001 0.00002 -0.00036 -0.00034 1.02201 D12 3.12739 0.00001 0.00002 -0.00030 -0.00028 3.12711 D13 1.67552 0.00138 -0.00000 0.00000 0.00000 1.67552 D14 -1.49657 0.00072 -0.00046 -0.00020 -0.00066 -1.49723 D15 3.10822 -0.00072 -0.00051 -0.00021 -0.00071 3.10751 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.005067 0.001800 NO RMS Displacement 0.002046 0.001200 NO Predicted change in Energy=-4.297462D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041312 -0.189595 0.291984 2 8 0 0.061562 0.887145 1.258104 3 6 0 1.193993 0.899830 2.017971 4 8 0 2.156400 1.562530 1.748393 5 6 0 -1.370397 -0.054549 -0.414955 6 1 0 -1.472524 -0.847727 -1.159124 7 1 0 -2.196556 -0.135902 0.293000 8 1 0 -1.440418 0.908085 -0.923346 9 1 0 0.794985 -0.102726 -0.407054 10 1 0 0.033753 -1.146787 0.818060 11 6 0 1.109596 0.069253 3.202952 12 6 0 1.053447 -0.621658 4.182196 13 1 0 1.012456 -1.227900 5.055578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450289 0.000000 3 C 2.385761 1.363803 0.000000 4 O 3.165597 2.254966 1.199196 0.000000 5 C 1.511446 2.395082 3.661429 4.442220 0.000000 6 H 2.141779 3.347564 4.500911 5.237564 1.092405 7 H 2.155913 2.660291 3.942599 4.893983 1.091035 8 H 2.153933 2.648605 3.948612 4.528089 1.090884 9 H 1.093432 2.071353 2.654256 3.045075 2.165933 10 H 1.094809 2.081175 2.640944 3.565326 2.164474 11 C 3.140912 2.355792 1.449538 2.332685 4.388046 12 C 4.064348 3.436661 2.649254 3.451171 5.227852 13 H 4.988019 4.449542 3.713119 4.475778 6.081240 6 7 8 9 10 6 H 0.000000 7 H 1.771886 0.000000 8 H 1.771863 1.772330 0.000000 9 H 2.502445 3.072539 2.507055 0.000000 10 H 2.503510 2.504367 3.070533 1.780573 0.000000 11 C 5.151301 4.409144 4.922657 3.627768 2.885117 12 C 5.912811 5.091594 5.884390 4.625722 3.554286 13 H 6.703892 5.845714 6.806362 5.581546 4.349828 11 12 13 11 C 0.000000 12 C 1.199762 0.000000 13 H 2.263684 1.063958 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6996067 1.6886055 1.3229054 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.5559917843 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.03D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000937 -0.000798 0.000139 Rot= 1.000000 0.000110 0.000075 0.000155 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) = -344.617750840 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0039 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 6 -0.000401107 -0.000455000 0.000570175 2 8 0.000419769 0.001100827 -0.000553820 3 6 0.000506656 -0.001392614 -0.000630787 4 8 -0.000507898 0.000795317 0.000603140 5 6 0.000013741 -0.000012100 0.000002661 6 1 -0.000005069 -0.000001275 -0.000004234 7 1 0.000005037 0.000002152 0.000002531 8 1 -0.000000190 -0.000000612 -0.000001965 9 1 -0.000012209 -0.000009197 -0.000001784 10 1 -0.000007285 -0.000010135 -0.000000168 11 6 -0.000007788 -0.000008979 0.000008232 12 6 0.000000422 -0.000011776 0.000004519 13 1 -0.000004078 0.000003392 0.000001500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392614 RMS 0.000399910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370806 RMS 0.000249362 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 17 out of 61 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= -4.66D-07 DEPred=-4.30D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.04D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00243 0.00302 0.02465 0.03869 0.04197 Eigenvalues --- 0.04580 0.04953 0.05643 0.05778 0.06470 Eigenvalues --- 0.08183 0.11686 0.13763 0.14307 0.15768 Eigenvalues --- 0.16021 0.16533 0.18181 0.22798 0.25758 Eigenvalues --- 0.30111 0.32320 0.33976 0.34429 0.34636 Eigenvalues --- 0.34769 0.35276 0.35611 0.38045 0.43677 Eigenvalues --- 0.96885 1.060801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.45768023D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88608 0.11392 Iteration 1 RMS(Cart)= 0.00026734 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74065 0.00001 0.00003 -0.00009 -0.00006 2.74059 R2 2.85622 -0.00001 -0.00000 -0.00002 -0.00003 2.85619 R3 2.06629 -0.00001 0.00000 -0.00003 -0.00003 2.06626 R4 2.06889 0.00001 0.00001 0.00001 0.00003 2.06891 R5 2.57721 -0.00002 0.00005 -0.00010 -0.00006 2.57716 R6 2.26615 -0.00010 -0.00001 -0.00008 -0.00009 2.26606 R7 2.73923 0.00002 -0.00002 0.00008 0.00006 2.73929 R8 2.06435 0.00000 0.00001 0.00000 0.00001 2.06436 R9 2.06176 -0.00000 -0.00000 0.00000 -0.00000 2.06175 R10 2.06147 0.00000 -0.00001 0.00001 0.00001 2.06148 R11 2.26722 0.00001 0.00000 0.00000 0.00001 2.26723 R12 2.01059 -0.00000 -0.00000 -0.00000 -0.00000 2.01059 A1 1.88348 0.00000 -0.00001 0.00007 0.00006 1.88355 A2 1.88877 0.00001 0.00007 0.00002 0.00009 1.88886 A3 1.90090 0.00000 -0.00003 0.00004 0.00002 1.90092 A4 1.94598 -0.00001 -0.00002 -0.00002 -0.00004 1.94594 A5 1.94245 -0.00001 -0.00001 -0.00011 -0.00012 1.94234 A6 1.90098 0.00000 -0.00001 0.00000 -0.00001 1.90097 A7 2.02302 0.00007 -0.00019 0.00062 0.00042 2.02344 A8 2.14871 -0.00003 -0.00004 -0.00002 -0.00006 2.14865 A9 1.98428 -0.00001 -0.00002 -0.00008 -0.00009 1.98419 A10 2.14975 0.00002 0.00005 0.00010 0.00015 2.14990 A11 1.91342 0.00001 0.00000 0.00005 0.00006 1.91347 A12 1.93446 -0.00001 -0.00000 -0.00006 -0.00006 1.93441 A13 1.93185 0.00000 -0.00002 0.00004 0.00003 1.93188 A14 1.89347 0.00000 -0.00000 0.00002 0.00001 1.89348 A15 1.89362 -0.00000 0.00002 -0.00004 -0.00002 1.89360 A16 1.89610 0.00000 0.00001 -0.00002 -0.00001 1.89609 A17 3.15020 -0.00001 0.00008 -0.00024 -0.00015 3.15004 A18 3.15252 -0.00000 -0.00005 0.00004 -0.00001 3.15251 A19 3.13234 0.00001 -0.00010 0.00009 -0.00001 3.13233 A20 3.14530 0.00001 0.00007 0.00016 0.00023 3.14553 D1 3.11311 -0.00000 0.00017 0.00011 0.00028 3.11339 D2 -1.06195 -0.00000 0.00018 0.00014 0.00032 -1.06163 D3 1.00221 0.00001 0.00020 0.00018 0.00037 1.00258 D4 3.13067 0.00001 0.00008 0.00021 0.00030 3.13097 D5 -1.06275 0.00001 0.00008 0.00023 0.00031 -1.06244 D6 1.04235 0.00000 0.00007 0.00020 0.00027 1.04263 D7 1.05869 -0.00000 0.00001 0.00016 0.00017 1.05886 D8 -3.13473 -0.00000 0.00001 0.00018 0.00019 -3.13455 D9 -1.02963 -0.00001 -0.00000 0.00015 0.00015 -1.02948 D10 -1.06775 0.00000 0.00004 0.00025 0.00029 -1.06746 D11 1.02201 0.00000 0.00004 0.00027 0.00031 1.02231 D12 3.12711 0.00000 0.00003 0.00024 0.00027 3.12738 D13 1.67552 0.00137 -0.00000 0.00000 0.00000 1.67552 D14 -1.49723 0.00075 0.00008 -0.00012 -0.00004 -1.49728 D15 3.10751 -0.00068 0.00008 -0.00014 -0.00005 3.10745 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-3.139814D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4503 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3638 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1992 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.4495 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.091 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1998 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9157 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.2186 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.9137 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4962 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.2944 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.9182 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9105 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 123.1121 -DE/DX = 0.0 ! ! A9 A(2,3,11) 113.6909 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.1714 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6307 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8365 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.6871 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4877 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4966 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6386 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.493 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.626 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.47 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2124 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.3678 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -60.8452 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 57.4222 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.3742 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.8913 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.7224 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.6585 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.607 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.9933 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.1777 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.5568 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.1705 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 96.0 -DE/DX = 0.0014 ! ! D14 D(1,2,3,11) -85.7851 -DE/DX = 0.0007 ! ! D15 D(2,3,4,11) 178.047 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02725295 RMS(Int)= 0.00907557 Iteration 2 RMS(Cart)= 0.00060730 RMS(Int)= 0.00906860 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00906860 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00906860 Iteration 1 RMS(Cart)= 0.00956736 RMS(Int)= 0.00319399 Iteration 2 RMS(Cart)= 0.00336677 RMS(Int)= 0.00353923 Iteration 3 RMS(Cart)= 0.00118483 RMS(Int)= 0.00380177 Iteration 4 RMS(Cart)= 0.00041698 RMS(Int)= 0.00390759 Iteration 5 RMS(Cart)= 0.00014675 RMS(Int)= 0.00394632 Iteration 6 RMS(Cart)= 0.00005165 RMS(Int)= 0.00396013 Iteration 7 RMS(Cart)= 0.00001818 RMS(Int)= 0.00396501 Iteration 8 RMS(Cart)= 0.00000640 RMS(Int)= 0.00396673 Iteration 9 RMS(Cart)= 0.00000225 RMS(Int)= 0.00396733 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00396755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046533 -0.198078 0.308796 2 8 0 0.072413 0.905516 1.242234 3 6 0 1.198560 0.917383 2.011346 4 8 0 2.137116 1.629338 1.786665 5 6 0 -1.366430 -0.055749 -0.413741 6 1 0 -1.480252 -0.869327 -1.133854 7 1 0 -2.199951 -0.096641 0.289128 8 1 0 -1.410736 0.891911 -0.952370 9 1 0 0.797185 -0.151436 -0.385196 10 1 0 0.002756 -1.140028 0.864712 11 6 0 1.114569 0.067309 3.182504 12 6 0 1.058601 -0.639810 4.150134 13 1 0 1.017688 -1.260389 5.013403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450301 0.000000 3 C 2.386040 1.363775 0.000000 4 O 3.208094 2.254622 1.199270 0.000000 5 C 1.511439 2.395111 3.661586 4.467230 0.000000 6 H 2.141814 3.347631 4.501184 5.278078 1.092441 7 H 2.155895 2.660144 3.942608 4.902220 1.091079 8 H 2.153988 2.648812 3.948758 4.542396 1.090937 9 H 1.093463 2.071466 2.654598 3.111840 2.165919 10 H 1.094871 2.081256 2.641526 3.615920 2.164434 11 C 3.110753 2.356550 1.449583 2.331074 4.370753 12 C 4.021484 3.437511 2.649312 3.449379 5.201045 13 H 4.939068 4.450438 3.713186 4.473866 6.048890 6 7 8 9 10 6 H 0.000000 7 H 1.771973 0.000000 8 H 1.771928 1.772403 0.000000 9 H 2.502515 3.072546 2.507025 0.000000 10 H 2.503370 2.504370 3.070590 1.780647 0.000000 11 C 5.122629 4.402788 4.914704 3.588463 2.840061 12 C 5.866771 5.081394 5.871912 4.569034 3.486980 13 H 6.646909 5.833205 6.791177 5.515729 4.272728 11 12 13 11 C 0.000000 12 C 1.199775 0.000000 13 H 2.263705 1.063966 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6449224 1.7020740 1.3240410 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.5878736731 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.06D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.011324 0.032646 -0.007968 Rot= 0.999965 -0.004393 0.000326 -0.007123 Ang= -0.96 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) = -344.617952366 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0039 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 6 -0.001186337 -0.001050796 0.001422256 2 8 0.002595303 0.000610259 -0.002845001 3 6 -0.001947495 0.003172768 0.003289611 4 8 -0.000338908 -0.000605105 -0.000719293 5 6 0.000007476 -0.000012503 -0.000114314 6 1 -0.000028797 0.000030052 0.000013708 7 1 0.000035043 -0.000006469 -0.000003244 8 1 -0.000016838 -0.000031366 0.000023166 9 1 -0.000064194 0.000077067 -0.000031346 10 1 0.000045718 -0.000057681 -0.000175304 11 6 0.000934384 -0.002224562 -0.000887658 12 6 -0.000003620 -0.000017351 -0.000049315 13 1 -0.000031734 0.000115688 0.000076735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289611 RMS 0.001155963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003132709 RMS 0.000633183 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00302 0.02465 0.03869 0.04198 Eigenvalues --- 0.04582 0.04953 0.05643 0.05778 0.06470 Eigenvalues --- 0.08182 0.11684 0.13764 0.14311 0.15768 Eigenvalues --- 0.16021 0.16534 0.18152 0.22798 0.25756 Eigenvalues --- 0.30107 0.32320 0.33976 0.34429 0.34636 Eigenvalues --- 0.34768 0.35276 0.35610 0.38045 0.43691 Eigenvalues --- 0.96885 1.060801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.29581394D-04 EMin= 2.42645170D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02472333 RMS(Int)= 0.00025794 Iteration 2 RMS(Cart)= 0.00039692 RMS(Int)= 0.00011955 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011955 Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74067 0.00017 0.00000 -0.00060 -0.00060 2.74007 R2 2.85621 0.00004 0.00000 0.00025 0.00025 2.85645 R3 2.06635 -0.00003 0.00000 0.00009 0.00009 2.06643 R4 2.06901 -0.00004 0.00000 -0.00037 -0.00037 2.06864 R5 2.57716 -0.00018 0.00000 -0.00183 -0.00183 2.57533 R6 2.26629 -0.00049 0.00000 -0.00017 -0.00017 2.26612 R7 2.73931 0.00050 0.00000 0.00137 0.00137 2.74068 R8 2.06441 -0.00003 0.00000 -0.00012 -0.00012 2.06429 R9 2.06184 -0.00003 0.00000 -0.00006 -0.00006 2.06178 R10 2.06157 -0.00004 0.00000 -0.00012 -0.00012 2.06145 R11 2.26725 -0.00003 0.00000 -0.00011 -0.00011 2.26713 R12 2.01060 -0.00000 0.00000 0.00003 0.00003 2.01063 A1 1.88351 -0.00001 0.00000 0.00010 0.00010 1.88361 A2 1.88888 -0.00005 0.00000 -0.00270 -0.00271 1.88617 A3 1.90094 0.00015 0.00000 0.00237 0.00237 1.90331 A4 1.94593 -0.00004 0.00000 -0.00010 -0.00010 1.94583 A5 1.94234 -0.00005 0.00000 0.00063 0.00063 1.94297 A6 1.90098 0.00001 0.00000 -0.00031 -0.00031 1.90067 A7 2.02341 0.00098 0.00000 0.00324 0.00324 2.02665 A8 2.14808 -0.00078 0.00000 -0.00207 -0.00254 2.14554 A9 1.98525 0.00044 0.00000 0.00439 0.00392 1.98917 A10 2.14700 0.00049 0.00000 0.00170 0.00122 2.14823 A11 1.91344 0.00005 0.00000 -0.00008 -0.00008 1.91335 A12 1.93440 -0.00005 0.00000 0.00002 0.00002 1.93442 A13 1.93188 0.00002 0.00000 0.00016 0.00016 1.93205 A14 1.89350 -0.00001 0.00000 0.00003 0.00003 1.89353 A15 1.89361 -0.00002 0.00000 -0.00011 -0.00011 1.89350 A16 1.89609 0.00000 0.00000 -0.00002 -0.00002 1.89608 A17 3.15004 0.00010 0.00000 0.00091 0.00091 3.15095 A18 3.15251 0.00008 0.00000 0.00125 0.00125 3.15376 A19 3.13233 0.00045 0.00000 0.00475 0.00475 3.13708 A20 3.14553 0.00021 0.00000 -0.00052 -0.00052 3.14500 D1 3.11339 -0.00006 0.00000 -0.02819 -0.02819 3.08519 D2 -1.06164 -0.00014 0.00000 -0.02981 -0.02981 -1.09145 D3 1.00259 -0.00008 0.00000 -0.03039 -0.03039 0.97220 D4 3.13097 -0.00007 0.00000 -0.00599 -0.00599 3.12498 D5 -1.06244 -0.00008 0.00000 -0.00599 -0.00599 -1.06844 D6 1.04263 -0.00009 0.00000 -0.00590 -0.00590 1.03673 D7 1.05886 0.00002 0.00000 -0.00268 -0.00268 1.05619 D8 -3.13455 0.00001 0.00000 -0.00269 -0.00269 -3.13723 D9 -1.02947 -0.00000 0.00000 -0.00259 -0.00259 -1.03206 D10 -1.06747 0.00008 0.00000 -0.00265 -0.00265 -1.07011 D11 1.02231 0.00007 0.00000 -0.00266 -0.00266 1.01965 D12 3.12738 0.00006 0.00000 -0.00256 -0.00256 3.12482 D13 1.78023 0.00110 0.00000 0.00000 -0.00000 1.78023 D14 -1.44032 0.00313 0.00000 0.05569 0.05572 -1.38460 D15 3.05538 0.00221 0.00000 0.06090 0.06087 3.11625 Item Value Threshold Converged? Maximum Force 0.002758 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.063540 0.001800 NO RMS Displacement 0.024742 0.001200 NO Predicted change in Energy=-1.665630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041573 -0.192070 0.317062 2 8 0 0.084061 0.931305 1.225187 3 6 0 1.194646 0.943047 2.014938 4 8 0 2.148849 1.632920 1.787768 5 6 0 -1.364183 -0.062338 -0.403159 6 1 0 -1.480188 -0.887990 -1.108942 7 1 0 -2.195186 -0.091583 0.303215 8 1 0 -1.410843 0.875932 -0.957667 9 1 0 0.799515 -0.159623 -0.380995 10 1 0 0.009584 -1.122881 0.890899 11 6 0 1.105795 0.070024 3.169634 12 6 0 1.044440 -0.651663 4.126042 13 1 0 1.000067 -1.285081 4.979779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449982 0.000000 3 C 2.387364 1.362807 0.000000 4 O 3.208039 2.252135 1.199181 0.000000 5 C 1.511571 2.395047 3.661365 4.473864 0.000000 6 H 2.141823 3.347367 4.501784 5.283543 1.092377 7 H 2.156001 2.662949 3.935913 4.903922 1.091047 8 H 2.154174 2.646253 3.953411 4.558712 1.090875 9 H 1.093510 2.069256 2.666927 3.120488 2.165997 10 H 1.094676 2.082540 2.633608 3.602120 2.164850 11 C 3.085825 2.359368 1.450305 2.332415 4.345476 12 C 3.987352 3.441377 2.649985 3.450589 5.163567 13 H 4.901083 4.455153 3.713852 4.474748 6.005064 6 7 8 9 10 6 H 0.000000 7 H 1.771912 0.000000 8 H 1.771754 1.772315 0.000000 9 H 2.501494 3.072621 2.508108 0.000000 10 H 2.504788 2.503989 3.070841 1.780329 0.000000 11 C 5.090316 4.374809 4.900772 3.571205 2.795949 12 C 5.816757 5.042110 5.848595 4.540426 3.429157 13 H 6.586492 5.788293 6.762820 5.481311 4.210261 11 12 13 11 C 0.000000 12 C 1.199714 0.000000 13 H 2.263651 1.063980 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5853385 1.7204076 1.3304279 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.7854420732 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.06D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.004291 0.012858 -0.007836 Rot= 1.000000 -0.000272 0.000412 0.000444 Ang= -0.08 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) = -344.618116086 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0039 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 6 -0.001032323 -0.000945016 0.001301080 2 8 0.001081085 0.002316368 -0.001258480 3 6 0.001141057 -0.003041733 -0.001490227 4 8 -0.001166481 0.001769465 0.001409951 5 6 0.000044986 -0.000031169 0.000014991 6 1 -0.000015943 -0.000008141 -0.000015757 7 1 0.000014010 0.000004512 0.000000344 8 1 0.000001971 -0.000001273 0.000001621 9 1 -0.000033536 -0.000027918 -0.000016165 10 1 -0.000015717 -0.000009762 -0.000025842 11 6 -0.000034691 -0.000006475 0.000059810 12 6 0.000020061 -0.000027044 0.000016298 13 1 -0.000004479 0.000008186 0.000002378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041733 RMS 0.000892098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003103376 RMS 0.000564982 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 18 out of 61 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= -1.64D-04 DEPred=-1.67D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 7.5944D-01 2.9461D-01 Trust test= 9.83D-01 RLast= 9.82D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00303 0.02466 0.03897 0.04199 Eigenvalues --- 0.04656 0.04971 0.05643 0.05778 0.06472 Eigenvalues --- 0.08181 0.11676 0.13756 0.14220 0.15768 Eigenvalues --- 0.16020 0.16531 0.18166 0.22789 0.25768 Eigenvalues --- 0.30048 0.32317 0.33974 0.34423 0.34636 Eigenvalues --- 0.34769 0.35276 0.35579 0.38045 0.43665 Eigenvalues --- 0.96834 1.060801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.88700016D-07 EMin= 2.43355240D-03 Quartic linear search produced a step of -0.00878. Iteration 1 RMS(Cart)= 0.00156448 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74007 0.00009 0.00001 -0.00001 -0.00001 2.74006 R2 2.85645 -0.00004 -0.00000 -0.00012 -0.00012 2.85634 R3 2.06643 -0.00002 -0.00000 -0.00005 -0.00005 2.06639 R4 2.06864 -0.00001 0.00000 -0.00003 -0.00003 2.06861 R5 2.57533 -0.00005 0.00002 -0.00034 -0.00033 2.57501 R6 2.26612 -0.00018 0.00000 -0.00013 -0.00013 2.26599 R7 2.74068 0.00008 -0.00001 0.00025 0.00024 2.74092 R8 2.06429 0.00002 0.00000 0.00004 0.00004 2.06434 R9 2.06178 -0.00001 0.00000 -0.00002 -0.00002 2.06176 R10 2.06145 -0.00000 0.00000 0.00001 0.00001 2.06146 R11 2.26713 0.00003 0.00000 0.00002 0.00002 2.26715 R12 2.01063 -0.00000 -0.00000 -0.00001 -0.00001 2.01062 A1 1.88361 0.00001 -0.00000 0.00011 0.00011 1.88372 A2 1.88617 0.00003 0.00002 0.00027 0.00029 1.88646 A3 1.90331 0.00001 -0.00002 0.00019 0.00016 1.90347 A4 1.94583 -0.00003 0.00000 -0.00020 -0.00020 1.94563 A5 1.94297 -0.00003 -0.00001 -0.00026 -0.00027 1.94270 A6 1.90067 0.00001 0.00000 -0.00007 -0.00007 1.90060 A7 2.02665 0.00027 -0.00003 0.00179 0.00176 2.02841 A8 2.14554 -0.00005 0.00002 -0.00013 -0.00010 2.14544 A9 1.98917 0.00005 -0.00003 0.00020 0.00017 1.98934 A10 2.14823 -0.00002 -0.00001 -0.00008 -0.00009 2.14814 A11 1.91335 0.00003 0.00000 0.00015 0.00015 1.91350 A12 1.93442 -0.00002 -0.00000 -0.00008 -0.00008 1.93434 A13 1.93205 -0.00001 -0.00000 0.00000 0.00000 1.93205 A14 1.89353 -0.00000 -0.00000 0.00003 0.00003 1.89356 A15 1.89350 -0.00001 0.00000 -0.00006 -0.00006 1.89344 A16 1.89608 0.00000 0.00000 -0.00005 -0.00005 1.89603 A17 3.15095 0.00003 -0.00001 0.00072 0.00071 3.15166 A18 3.15376 -0.00000 -0.00001 -0.00018 -0.00019 3.15357 A19 3.13708 -0.00001 -0.00004 -0.00033 -0.00037 3.13672 A20 3.14500 0.00001 0.00000 0.00064 0.00065 3.14565 D1 3.08519 -0.00001 0.00025 -0.00077 -0.00052 3.08467 D2 -1.09145 -0.00002 0.00026 -0.00079 -0.00053 -1.09198 D3 0.97220 0.00001 0.00027 -0.00062 -0.00035 0.97184 D4 3.12498 0.00001 0.00005 0.00025 0.00030 3.12528 D5 -1.06844 0.00001 0.00005 0.00033 0.00039 -1.06805 D6 1.03673 0.00000 0.00005 0.00023 0.00028 1.03701 D7 1.05619 -0.00002 0.00002 -0.00003 -0.00001 1.05618 D8 -3.13723 -0.00001 0.00002 0.00005 0.00008 -3.13715 D9 -1.03206 -0.00002 0.00002 -0.00005 -0.00003 -1.03209 D10 -1.07011 0.00001 0.00002 0.00039 0.00041 -1.06970 D11 1.01965 0.00002 0.00002 0.00047 0.00050 1.02015 D12 3.12482 0.00001 0.00002 0.00037 0.00039 3.12521 D13 1.78023 0.00310 0.00000 0.00000 0.00000 1.78024 D14 -1.38460 0.00165 -0.00049 -0.00032 -0.00081 -1.38541 D15 3.11625 -0.00158 -0.00053 -0.00035 -0.00088 3.11536 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.004553 0.001800 NO RMS Displacement 0.001564 0.001200 NO Predicted change in Energy=-3.602901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041456 -0.192530 0.315805 2 8 0 0.084828 0.929876 1.225030 3 6 0 1.194721 0.942435 2.015443 4 8 0 2.148395 1.633139 1.788937 5 6 0 -1.364417 -0.062082 -0.403511 6 1 0 -1.481102 -0.887153 -1.109896 7 1 0 -2.194941 -0.091653 0.303395 8 1 0 -1.411281 0.876619 -0.957280 9 1 0 0.799066 -0.159671 -0.382873 10 1 0 0.009795 -1.124025 0.888490 11 6 0 1.105603 0.069979 3.170707 12 6 0 1.044967 -0.651161 4.127587 13 1 0 1.000808 -1.283774 4.981926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449977 0.000000 3 C 2.388525 1.362634 0.000000 4 O 3.209148 2.251860 1.199112 0.000000 5 C 1.511508 2.395086 3.661910 4.474421 0.000000 6 H 2.141893 3.347479 4.502796 5.284728 1.092400 7 H 2.155882 2.662759 3.935767 4.903703 1.091036 8 H 2.154123 2.646442 3.953816 4.559092 1.090879 9 H 1.093484 2.069444 2.668913 3.122757 2.165782 10 H 1.094659 2.082642 2.635210 3.603660 2.164589 11 C 3.087900 2.359463 1.450434 2.332418 4.346663 12 C 3.990030 3.441857 2.650118 3.450342 5.165558 13 H 4.904062 4.455731 3.713978 4.474430 6.007475 6 7 8 9 10 6 H 0.000000 7 H 1.771942 0.000000 8 H 1.771739 1.772279 0.000000 9 H 2.501392 3.072405 2.507883 0.000000 10 H 2.504482 2.503795 3.070652 1.780250 0.000000 11 C 5.092221 4.375066 4.901597 3.574162 2.799100 12 C 5.819617 5.043263 5.850054 4.543817 3.433210 13 H 6.589953 5.789873 6.764588 5.485013 4.214718 11 12 13 11 C 0.000000 12 C 1.199724 0.000000 13 H 2.263657 1.063977 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5877260 1.7191041 1.3297656 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.7617720902 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.06D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000608 -0.000471 0.000405 Rot= 1.000000 0.000003 0.000070 -0.000041 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) = -344.618116429 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0039 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 6 -0.000957933 -0.000997796 0.001349745 2 8 0.000922688 0.002339550 -0.001338317 3 6 0.001075153 -0.003150269 -0.001415665 4 8 -0.001044156 0.001811995 0.001384731 5 6 0.000005179 0.000012874 0.000004827 6 1 -0.000000794 -0.000002140 0.000002771 7 1 0.000000491 -0.000000050 -0.000001023 8 1 -0.000001398 -0.000000160 0.000001089 9 1 0.000001034 -0.000000400 0.000003067 10 1 0.000005217 -0.000005587 0.000008271 11 6 0.000000561 -0.000006218 -0.000002491 12 6 -0.000005304 0.000000236 0.000005399 13 1 -0.000000738 -0.000002036 -0.000002405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003150269 RMS 0.000894811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003092918 RMS 0.000560505 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 18 out of 61 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= -3.43D-07 DEPred=-3.60D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 2.78D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00243 0.00301 0.02488 0.03916 0.04201 Eigenvalues --- 0.04697 0.04966 0.05645 0.05774 0.06470 Eigenvalues --- 0.08386 0.11764 0.13781 0.14473 0.15789 Eigenvalues --- 0.16040 0.16516 0.18224 0.22748 0.25584 Eigenvalues --- 0.30428 0.32172 0.33950 0.34414 0.34634 Eigenvalues --- 0.34772 0.35250 0.35468 0.38044 0.43849 Eigenvalues --- 0.94668 1.059951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.51562344D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02650 -0.02650 Iteration 1 RMS(Cart)= 0.00041838 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74006 -0.00001 -0.00000 0.00001 0.00001 2.74007 R2 2.85634 -0.00001 -0.00000 -0.00002 -0.00002 2.85632 R3 2.06639 -0.00000 -0.00000 -0.00001 -0.00001 2.06638 R4 2.06861 0.00001 -0.00000 0.00003 0.00003 2.06863 R5 2.57501 -0.00001 -0.00001 0.00002 0.00001 2.57502 R6 2.26599 -0.00005 -0.00000 -0.00005 -0.00005 2.26594 R7 2.74092 0.00001 0.00001 0.00002 0.00003 2.74095 R8 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R9 2.06176 -0.00000 -0.00000 -0.00000 -0.00001 2.06175 R10 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R11 2.26715 0.00000 0.00000 0.00000 0.00000 2.26715 R12 2.01062 -0.00000 -0.00000 -0.00000 -0.00000 2.01062 A1 1.88372 -0.00002 0.00000 -0.00008 -0.00008 1.88364 A2 1.88646 0.00001 0.00001 -0.00001 0.00000 1.88647 A3 1.90347 0.00000 0.00000 -0.00002 -0.00002 1.90345 A4 1.94563 0.00001 -0.00001 0.00006 0.00005 1.94568 A5 1.94270 0.00001 -0.00001 0.00006 0.00005 1.94275 A6 1.90060 -0.00000 -0.00000 -0.00001 -0.00001 1.90059 A7 2.02841 -0.00001 0.00005 -0.00011 -0.00006 2.02835 A8 2.14544 -0.00000 -0.00000 0.00002 0.00002 2.14546 A9 1.98934 -0.00001 0.00000 -0.00011 -0.00010 1.98924 A10 2.14814 -0.00002 -0.00000 0.00009 0.00008 2.14822 A11 1.91350 -0.00000 0.00000 0.00000 0.00001 1.91351 A12 1.93434 -0.00000 -0.00000 -0.00002 -0.00002 1.93432 A13 1.93205 0.00000 0.00000 0.00003 0.00003 1.93207 A14 1.89356 -0.00000 0.00000 -0.00002 -0.00002 1.89354 A15 1.89344 0.00000 -0.00000 0.00001 0.00001 1.89345 A16 1.89603 -0.00000 -0.00000 -0.00001 -0.00001 1.89602 A17 3.15166 -0.00001 0.00002 -0.00024 -0.00022 3.15144 A18 3.15357 -0.00000 -0.00000 0.00001 0.00000 3.15357 A19 3.13672 0.00000 -0.00001 0.00012 0.00011 3.13682 A20 3.14565 -0.00000 0.00002 -0.00016 -0.00015 3.14550 D1 3.08467 -0.00000 -0.00001 -0.00032 -0.00033 3.08434 D2 -1.09198 0.00000 -0.00001 -0.00030 -0.00031 -1.09229 D3 0.97184 -0.00000 -0.00001 -0.00032 -0.00033 0.97151 D4 3.12528 0.00000 0.00001 0.00014 0.00015 3.12543 D5 -1.06805 0.00000 0.00001 0.00011 0.00012 -1.06793 D6 1.03701 0.00000 0.00001 0.00011 0.00012 1.03712 D7 1.05618 0.00000 -0.00000 0.00017 0.00017 1.05634 D8 -3.13715 0.00000 0.00000 0.00014 0.00014 -3.13701 D9 -1.03209 0.00000 -0.00000 0.00013 0.00013 -1.03196 D10 -1.06970 -0.00000 0.00001 0.00010 0.00011 -1.06960 D11 1.02015 -0.00000 0.00001 0.00007 0.00008 1.02023 D12 3.12521 -0.00000 0.00001 0.00006 0.00007 3.12528 D13 1.78024 0.00309 0.00000 0.00000 0.00000 1.78024 D14 -1.38541 0.00168 -0.00002 0.00005 0.00003 -1.38539 D15 3.11536 -0.00154 -0.00002 0.00005 0.00003 3.11539 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-1.041972D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.45 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5115 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3626 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1991 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4504 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.091 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1997 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.929 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.0865 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.0608 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4764 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.3084 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8962 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2194 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9249 -DE/DX = 0.0 ! ! A9 A(2,3,11) 113.9806 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.0794 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6356 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8296 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.6981 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.493 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4862 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6344 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.5769 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.6863 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.7206 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2325 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 176.7388 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -62.5658 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 55.6824 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.0653 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.1948 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.4163 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.5145 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.7457 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -59.1346 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.2895 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.4503 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.0614 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 102.0 -DE/DX = 0.0031 ! ! D14 D(1,2,3,11) -79.3783 -DE/DX = 0.0017 ! ! D15 D(2,3,4,11) 178.4971 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02717153 RMS(Int)= 0.00906741 Iteration 2 RMS(Cart)= 0.00062967 RMS(Int)= 0.00906027 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00906027 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00906027 Iteration 1 RMS(Cart)= 0.00951923 RMS(Int)= 0.00318544 Iteration 2 RMS(Cart)= 0.00334372 RMS(Int)= 0.00352951 Iteration 3 RMS(Cart)= 0.00117468 RMS(Int)= 0.00379067 Iteration 4 RMS(Cart)= 0.00041270 RMS(Int)= 0.00389574 Iteration 5 RMS(Cart)= 0.00014500 RMS(Int)= 0.00393412 Iteration 6 RMS(Cart)= 0.00005094 RMS(Int)= 0.00394778 Iteration 7 RMS(Cart)= 0.00001790 RMS(Int)= 0.00395260 Iteration 8 RMS(Cart)= 0.00000629 RMS(Int)= 0.00395430 Iteration 9 RMS(Cart)= 0.00000221 RMS(Int)= 0.00395489 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00395510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046865 -0.200543 0.332840 2 8 0 0.096585 0.946387 1.208366 3 6 0 1.199485 0.958611 2.008528 4 8 0 2.126972 1.697050 1.828035 5 6 0 -1.360390 -0.063135 -0.402294 6 1 0 -1.489510 -0.906924 -1.084022 7 1 0 -2.197377 -0.052426 0.297559 8 1 0 -1.381505 0.858833 -0.985091 9 1 0 0.800178 -0.207799 -0.358728 10 1 0 -0.021309 -1.114863 0.934322 11 6 0 1.111070 0.067888 3.149853 12 6 0 1.050733 -0.668415 4.095146 13 1 0 1.006917 -1.314664 4.939246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450025 0.000000 3 C 2.388505 1.362643 0.000000 4 O 3.249928 2.251656 1.199209 0.000000 5 C 1.511506 2.395023 3.661828 4.498256 0.000000 6 H 2.141891 3.347462 4.502752 5.323505 1.092431 7 H 2.155895 2.662604 3.935515 4.909482 1.091080 8 H 2.154178 2.646445 3.953887 4.574462 1.090928 9 H 1.093527 2.069534 2.669055 3.189164 2.165844 10 H 1.094722 2.082727 2.635061 3.649752 2.164673 11 C 3.057520 2.360151 1.450458 2.330972 4.329321 12 C 3.946970 3.442599 2.650154 3.448696 5.138759 13 H 4.854966 4.456514 3.714023 4.472647 5.975158 6 7 8 9 10 6 H 0.000000 7 H 1.772007 0.000000 8 H 1.771821 1.772351 0.000000 9 H 2.501500 3.072489 2.507943 0.000000 10 H 2.504509 2.503899 3.070791 1.780333 0.000000 11 C 5.063494 4.369882 4.892472 3.533100 2.754952 12 C 5.773518 5.035010 5.835844 4.484634 3.367402 13 H 6.532852 5.779793 6.747327 5.416310 4.139636 11 12 13 11 C 0.000000 12 C 1.199734 0.000000 13 H 2.263675 1.063984 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5410420 1.7329770 1.3306520 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.8154161482 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.09D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.011268 0.031177 -0.008227 Rot= 0.999967 -0.004285 0.000322 -0.006858 Ang= -0.93 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) = -344.618578662 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0039 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 6 -0.001729016 -0.001424362 0.001992837 2 8 0.003384324 0.001535962 -0.003310799 3 6 -0.001739442 0.001506135 0.002485510 4 8 -0.000812506 0.000343453 -0.000025998 5 6 0.000011740 -0.000010394 -0.000110528 6 1 -0.000030685 0.000033815 0.000014174 7 1 0.000026074 -0.000005481 -0.000006774 8 1 -0.000025873 -0.000029704 0.000019271 9 1 -0.000088013 0.000060631 -0.000017934 10 1 0.000039563 -0.000002616 -0.000180548 11 6 0.000978046 -0.002137635 -0.000864950 12 6 0.000016551 0.000017349 -0.000076030 13 1 -0.000030764 0.000112846 0.000081769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384324 RMS 0.001158899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003855136 RMS 0.000759689 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00301 0.02488 0.03916 0.04202 Eigenvalues --- 0.04698 0.04965 0.05645 0.05774 0.06470 Eigenvalues --- 0.08384 0.11763 0.13783 0.14474 0.15789 Eigenvalues --- 0.16040 0.16516 0.18200 0.22748 0.25581 Eigenvalues --- 0.30426 0.32173 0.33950 0.34414 0.34634 Eigenvalues --- 0.34772 0.35249 0.35467 0.38044 0.43864 Eigenvalues --- 0.94668 1.059951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.05976009D-04 EMin= 2.43339341D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01941835 RMS(Int)= 0.00021021 Iteration 2 RMS(Cart)= 0.00028423 RMS(Int)= 0.00010695 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010695 Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000355 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74015 0.00024 0.00000 -0.00050 -0.00050 2.73965 R2 2.85633 0.00006 0.00000 0.00025 0.00025 2.85658 R3 2.06647 -0.00006 0.00000 -0.00007 -0.00007 2.06639 R4 2.06872 -0.00010 0.00000 -0.00063 -0.00063 2.06810 R5 2.57502 -0.00035 0.00000 -0.00282 -0.00282 2.57220 R6 2.26618 -0.00041 0.00000 0.00001 0.00001 2.26619 R7 2.74097 0.00050 0.00000 0.00154 0.00154 2.74250 R8 2.06440 -0.00003 0.00000 -0.00008 -0.00008 2.06431 R9 2.06184 -0.00003 0.00000 -0.00005 -0.00005 2.06179 R10 2.06156 -0.00004 0.00000 -0.00012 -0.00012 2.06143 R11 2.26717 -0.00007 0.00000 -0.00014 -0.00014 2.26703 R12 2.01064 -0.00000 0.00000 0.00003 0.00003 2.01066 A1 1.88360 -0.00002 0.00000 0.00038 0.00038 1.88398 A2 1.88649 -0.00003 0.00000 -0.00226 -0.00226 1.88423 A3 1.90346 0.00013 0.00000 0.00204 0.00204 1.90550 A4 1.94567 -0.00005 0.00000 -0.00034 -0.00034 1.94533 A5 1.94275 -0.00004 0.00000 0.00032 0.00032 1.94307 A6 1.90059 0.00001 0.00000 -0.00015 -0.00015 1.90045 A7 2.02832 0.00120 0.00000 0.00668 0.00668 2.03499 A8 2.14496 -0.00088 0.00000 -0.00260 -0.00302 2.14194 A9 1.99020 0.00056 0.00000 0.00492 0.00450 1.99470 A10 2.14566 0.00040 0.00000 0.00115 0.00072 2.14638 A11 1.91347 0.00005 0.00000 0.00000 0.00000 1.91348 A12 1.93432 -0.00004 0.00000 -0.00002 -0.00002 1.93429 A13 1.93208 0.00003 0.00000 0.00026 0.00026 1.93233 A14 1.89357 -0.00002 0.00000 -0.00004 -0.00004 1.89353 A15 1.89347 -0.00003 0.00000 -0.00016 -0.00016 1.89331 A16 1.89602 -0.00001 0.00000 -0.00005 -0.00005 1.89597 A17 3.15144 0.00016 0.00000 0.00299 0.00299 3.15443 A18 3.15357 0.00008 0.00000 0.00082 0.00082 3.15439 A19 3.13682 0.00045 0.00000 0.00448 0.00448 3.14130 A20 3.14550 0.00021 0.00000 0.00066 0.00066 3.14616 D1 3.08434 -0.00005 0.00000 -0.02155 -0.02155 3.06279 D2 -1.09231 -0.00013 0.00000 -0.02303 -0.02303 -1.11534 D3 0.97151 -0.00007 0.00000 -0.02335 -0.02336 0.94816 D4 3.12543 -0.00006 0.00000 -0.00464 -0.00464 3.12079 D5 -1.06793 -0.00007 0.00000 -0.00470 -0.00470 -1.07263 D6 1.03713 -0.00008 0.00000 -0.00460 -0.00460 1.03253 D7 1.05635 0.00001 0.00000 -0.00192 -0.00192 1.05443 D8 -3.13701 0.00001 0.00000 -0.00197 -0.00197 -3.13899 D9 -1.03196 -0.00001 0.00000 -0.00188 -0.00188 -1.03384 D10 -1.06960 0.00007 0.00000 -0.00171 -0.00171 -1.07131 D11 1.02023 0.00006 0.00000 -0.00177 -0.00177 1.01846 D12 3.12528 0.00005 0.00000 -0.00168 -0.00168 3.12361 D13 1.88495 0.00260 0.00000 0.00000 0.00000 1.88496 D14 -1.32859 0.00386 0.00000 0.05266 0.05271 -1.27588 D15 3.06328 0.00137 0.00000 0.05744 0.05740 3.12068 Item Value Threshold Converged? Maximum Force 0.002659 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.049752 0.001800 NO RMS Displacement 0.019353 0.001200 NO Predicted change in Energy=-1.544759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044736 -0.197903 0.340493 2 8 0 0.106074 0.964162 1.194112 3 6 0 1.192126 0.980892 2.014441 4 8 0 2.131714 1.703255 1.831454 5 6 0 -1.358024 -0.067086 -0.396536 6 1 0 -1.490045 -0.920463 -1.065585 7 1 0 -2.194831 -0.043241 0.303164 8 1 0 -1.376411 0.846032 -0.993075 9 1 0 0.801775 -0.220177 -0.351345 10 1 0 -0.022473 -1.101995 0.956781 11 6 0 1.103736 0.069673 3.140520 12 6 0 1.044312 -0.678493 4.076418 13 1 0 1.001768 -1.334655 4.912918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449760 0.000000 3 C 2.391963 1.361150 0.000000 4 O 3.251815 2.248484 1.199216 0.000000 5 C 1.511639 2.395249 3.662559 4.502924 0.000000 6 H 2.141978 3.347483 4.505081 5.328590 1.092387 7 H 2.155974 2.665111 3.930496 4.909676 1.091052 8 H 2.154429 2.644901 3.957363 4.584729 1.090863 9 H 1.093489 2.067630 2.681769 3.198897 2.165689 10 H 1.094389 2.083712 2.632929 3.643488 2.164764 11 C 3.038212 2.363037 1.451270 2.332163 4.311581 12 C 3.920985 3.447651 2.650878 3.448917 5.113938 13 H 4.826432 4.462773 3.714722 4.472258 5.946903 6 7 8 9 10 6 H 0.000000 7 H 1.771924 0.000000 8 H 1.771631 1.772245 0.000000 9 H 2.500595 3.072350 2.508607 0.000000 10 H 2.505332 2.503461 3.070814 1.779939 0.000000 11 C 5.039781 4.352457 4.882670 3.516862 2.722107 12 C 5.737745 5.013287 5.820983 4.458023 3.324082 13 H 6.490238 5.756373 6.729925 5.384657 4.093192 11 12 13 11 C 0.000000 12 C 1.199662 0.000000 13 H 2.263610 1.063998 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5035677 1.7457837 1.3346109 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.9537916462 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.11D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003351 0.011223 -0.005852 Rot= 1.000000 -0.000603 0.000357 -0.000433 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) = -344.618731110 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0039 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 6 -0.001544130 -0.001331731 0.001961267 2 8 0.001508204 0.003102247 -0.001990810 3 6 0.001586697 -0.004308837 -0.002122246 4 8 -0.001618169 0.002498024 0.002077723 5 6 0.000028528 0.000033412 0.000031555 6 1 0.000000222 -0.000002439 0.000004471 7 1 0.000000298 0.000003105 -0.000005437 8 1 -0.000008579 0.000003957 -0.000001178 9 1 -0.000005100 -0.000002080 0.000001584 10 1 0.000015940 -0.000007634 -0.000018034 11 6 0.000042142 0.000010664 0.000050289 12 6 -0.000010586 0.000008289 0.000019952 13 1 0.000004534 -0.000006978 -0.000009135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004308837 RMS 0.001267325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004464585 RMS 0.000809335 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 19 out of 61 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= -1.52D-04 DEPred=-1.54D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 8.85D-02 DXNew= 7.5944D-01 2.6535D-01 Trust test= 9.87D-01 RLast= 8.85D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00301 0.02488 0.03921 0.04216 Eigenvalues --- 0.04726 0.05028 0.05645 0.05772 0.06474 Eigenvalues --- 0.08386 0.11766 0.13783 0.14378 0.15789 Eigenvalues --- 0.16037 0.16516 0.18228 0.22718 0.25599 Eigenvalues --- 0.30405 0.32172 0.33950 0.34410 0.34634 Eigenvalues --- 0.34772 0.35248 0.35467 0.38044 0.43843 Eigenvalues --- 0.94646 1.059951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.49086672D-07 EMin= 2.43333016D-03 Quartic linear search produced a step of -0.00567. Iteration 1 RMS(Cart)= 0.00275810 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73965 0.00004 0.00000 0.00011 0.00011 2.73976 R2 2.85658 -0.00003 -0.00000 -0.00011 -0.00011 2.85647 R3 2.06639 -0.00000 0.00000 -0.00002 -0.00002 2.06637 R4 2.06810 -0.00000 0.00000 -0.00002 -0.00002 2.06808 R5 2.57220 -0.00001 0.00002 -0.00025 -0.00023 2.57197 R6 2.26619 -0.00008 -0.00000 -0.00008 -0.00008 2.26611 R7 2.74250 0.00004 -0.00001 0.00018 0.00017 2.74267 R8 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R9 2.06179 -0.00000 0.00000 -0.00002 -0.00002 2.06177 R10 2.06143 0.00000 0.00000 0.00002 0.00002 2.06145 R11 2.26703 0.00001 0.00000 0.00001 0.00001 2.26704 R12 2.01066 -0.00000 -0.00000 -0.00001 -0.00001 2.01065 A1 1.88398 -0.00008 -0.00000 -0.00048 -0.00048 1.88350 A2 1.88423 0.00002 0.00001 0.00004 0.00005 1.88428 A3 1.90550 0.00004 -0.00001 0.00024 0.00023 1.90573 A4 1.94533 0.00002 0.00000 0.00010 0.00010 1.94543 A5 1.94307 0.00002 -0.00000 0.00019 0.00019 1.94326 A6 1.90045 -0.00002 0.00000 -0.00009 -0.00009 1.90036 A7 2.03499 0.00017 -0.00004 0.00103 0.00100 2.03599 A8 2.14194 0.00000 0.00002 0.00008 0.00010 2.14204 A9 1.99470 0.00008 -0.00003 0.00035 0.00033 1.99503 A10 2.14638 -0.00012 -0.00000 -0.00044 -0.00044 2.14594 A11 1.91348 -0.00001 -0.00000 -0.00001 -0.00001 1.91346 A12 1.93429 0.00000 0.00000 -0.00000 -0.00000 1.93429 A13 1.93233 0.00001 -0.00000 0.00011 0.00011 1.93244 A14 1.89353 -0.00000 0.00000 -0.00001 -0.00001 1.89352 A15 1.89331 0.00000 0.00000 -0.00002 -0.00002 1.89329 A16 1.89597 -0.00001 0.00000 -0.00007 -0.00007 1.89590 A17 3.15443 -0.00000 -0.00002 -0.00004 -0.00006 3.15437 A18 3.15439 -0.00000 -0.00000 0.00006 0.00005 3.15445 A19 3.14130 -0.00000 -0.00003 0.00027 0.00024 3.14154 A20 3.14616 -0.00002 -0.00000 -0.00070 -0.00070 3.14546 D1 3.06279 -0.00001 0.00012 -0.00351 -0.00339 3.05940 D2 -1.11534 -0.00002 0.00013 -0.00365 -0.00352 -1.11886 D3 0.94816 -0.00000 0.00013 -0.00360 -0.00347 0.94469 D4 3.12079 -0.00000 0.00003 0.00005 0.00008 3.12087 D5 -1.07263 -0.00001 0.00003 0.00004 0.00006 -1.07256 D6 1.03253 -0.00001 0.00003 0.00002 0.00004 1.03257 D7 1.05443 0.00001 0.00001 0.00025 0.00026 1.05469 D8 -3.13899 0.00001 0.00001 0.00023 0.00024 -3.13874 D9 -1.03384 0.00001 0.00001 0.00021 0.00022 -1.03361 D10 -1.07131 0.00000 0.00001 0.00016 0.00017 -1.07114 D11 1.01846 -0.00000 0.00001 0.00014 0.00015 1.01861 D12 3.12361 -0.00000 0.00001 0.00013 0.00013 3.12374 D13 1.88496 0.00446 -0.00000 0.00000 0.00000 1.88496 D14 -1.27588 0.00239 -0.00030 -0.00035 -0.00065 -1.27653 D15 3.12068 -0.00226 -0.00033 -0.00037 -0.00070 3.11998 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007330 0.001800 NO RMS Displacement 0.002758 0.001200 NO Predicted change in Energy=-2.364781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043397 -0.197892 0.338447 2 8 0 0.107803 0.963648 1.192813 3 6 0 1.192818 0.980242 2.014313 4 8 0 2.132728 1.702414 1.832503 5 6 0 -1.358399 -0.067320 -0.395439 6 1 0 -1.491277 -0.920114 -1.065065 7 1 0 -2.193629 -0.044852 0.306173 8 1 0 -1.378953 0.846397 -0.991005 9 1 0 0.801637 -0.218552 -0.355224 10 1 0 -0.018789 -1.102634 0.953672 11 6 0 1.103080 0.069751 3.140987 12 6 0 1.042364 -0.677625 4.077441 13 1 0 0.998999 -1.333464 4.914145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449820 0.000000 3 C 2.392647 1.361027 0.000000 4 O 3.252520 2.248399 1.199174 0.000000 5 C 1.511578 2.394826 3.662377 4.503738 0.000000 6 H 2.141917 3.347183 4.505363 5.329818 1.092388 7 H 2.155913 2.664543 3.928942 4.909173 1.091043 8 H 2.154458 2.644476 3.957759 4.586596 1.090872 9 H 1.093476 2.067710 2.684183 3.201260 2.165697 10 H 1.094379 2.083924 2.632742 3.642755 2.164839 11 C 3.039782 2.363262 1.451358 2.331929 4.310914 12 C 3.922894 3.447935 2.650973 3.448656 5.113002 13 H 4.828367 4.463100 3.714811 4.471959 5.945765 6 7 8 9 10 6 H 0.000000 7 H 1.771913 0.000000 8 H 1.771627 1.772199 0.000000 9 H 2.500704 3.072334 2.508647 0.000000 10 H 2.505361 2.503615 3.070918 1.779862 0.000000 11 C 5.039980 4.349436 4.882317 3.521005 2.723495 12 C 5.737901 5.009442 5.820185 4.462871 3.326351 13 H 6.490245 5.752112 6.728836 5.389641 4.095671 11 12 13 11 C 0.000000 12 C 1.199668 0.000000 13 H 2.263611 1.063992 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5027157 1.7456170 1.3344712 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.9445707978 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.11D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001073 -0.000784 -0.000057 Rot= 1.000000 0.000149 0.000145 0.000233 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) = -344.618731302 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0039 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 6 -0.001523648 -0.001257052 0.002002770 2 8 0.001481574 0.003075145 -0.001995104 3 6 0.001590777 -0.004364821 -0.002014199 4 8 -0.001543186 0.002557642 0.002013050 5 6 -0.000000959 -0.000017061 -0.000013633 6 1 -0.000007947 -0.000000691 -0.000003853 7 1 -0.000000038 -0.000001597 0.000000939 8 1 0.000005718 -0.000000203 0.000004538 9 1 0.000007133 0.000010760 0.000009158 10 1 -0.000000098 0.000002620 0.000005308 11 6 -0.000014585 -0.000003814 -0.000003662 12 6 0.000007195 -0.000003993 -0.000008191 13 1 -0.000001937 0.000003064 0.000002879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004364821 RMS 0.001262483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004459380 RMS 0.000807575 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 19 out of 61 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= -1.92D-07 DEPred=-2.36D-07 R= 8.13D-01 Trust test= 8.13D-01 RLast= 6.28D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00250 0.00333 0.02529 0.03916 0.04222 Eigenvalues --- 0.04737 0.05038 0.05649 0.05767 0.06425 Eigenvalues --- 0.08361 0.11633 0.13250 0.13985 0.15794 Eigenvalues --- 0.15987 0.16504 0.18632 0.24203 0.26053 Eigenvalues --- 0.30417 0.32516 0.33950 0.34470 0.34649 Eigenvalues --- 0.34798 0.35247 0.35462 0.38044 0.43700 Eigenvalues --- 0.95345 1.060221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.98567322D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74146 0.25854 Iteration 1 RMS(Cart)= 0.00072509 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73976 -0.00001 -0.00003 -0.00002 -0.00005 2.73972 R2 2.85647 0.00001 0.00003 -0.00002 0.00001 2.85648 R3 2.06637 -0.00000 0.00001 -0.00000 0.00000 2.06637 R4 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R5 2.57197 0.00000 0.00006 -0.00007 -0.00001 2.57196 R6 2.26611 0.00003 0.00002 -0.00000 0.00002 2.26613 R7 2.74267 -0.00000 -0.00004 0.00004 -0.00000 2.74267 R8 2.06431 0.00000 -0.00000 0.00001 0.00001 2.06432 R9 2.06177 0.00000 0.00000 -0.00000 0.00000 2.06178 R10 2.06145 -0.00000 -0.00000 -0.00000 -0.00001 2.06144 R11 2.26704 -0.00000 -0.00000 -0.00000 -0.00000 2.26704 R12 2.01065 0.00000 0.00000 -0.00000 0.00000 2.01065 A1 1.88350 0.00004 0.00013 0.00003 0.00016 1.88365 A2 1.88428 -0.00002 -0.00001 -0.00013 -0.00014 1.88414 A3 1.90573 -0.00002 -0.00006 0.00000 -0.00006 1.90567 A4 1.94543 0.00000 -0.00003 0.00004 0.00002 1.94545 A5 1.94326 -0.00001 -0.00005 0.00005 -0.00000 1.94326 A6 1.90036 0.00000 0.00002 -0.00000 0.00002 1.90038 A7 2.03599 0.00000 -0.00026 0.00032 0.00006 2.03605 A8 2.14204 0.00000 -0.00003 0.00007 0.00004 2.14208 A9 1.99503 -0.00001 -0.00009 0.00002 -0.00007 1.99496 A10 2.14594 -0.00003 0.00011 -0.00009 0.00003 2.14597 A11 1.91346 0.00001 0.00000 0.00006 0.00006 1.91352 A12 1.93429 -0.00000 0.00000 -0.00001 -0.00001 1.93428 A13 1.93244 -0.00001 -0.00003 -0.00003 -0.00006 1.93238 A14 1.89352 -0.00000 0.00000 -0.00002 -0.00002 1.89350 A15 1.89329 -0.00000 0.00000 0.00001 0.00002 1.89331 A16 1.89590 0.00000 0.00002 -0.00001 0.00001 1.89591 A17 3.15437 0.00001 0.00002 0.00008 0.00009 3.15447 A18 3.15445 0.00000 -0.00001 -0.00002 -0.00004 3.15441 A19 3.14154 -0.00000 -0.00006 -0.00005 -0.00011 3.14143 A20 3.14546 0.00001 0.00018 0.00007 0.00025 3.14571 D1 3.05940 0.00000 0.00088 0.00007 0.00095 3.06035 D2 -1.11886 0.00001 0.00091 0.00007 0.00098 -1.11788 D3 0.94469 -0.00001 0.00090 -0.00000 0.00089 0.94558 D4 3.12087 -0.00000 -0.00002 -0.00002 -0.00004 3.12083 D5 -1.07256 -0.00000 -0.00002 -0.00002 -0.00003 -1.07260 D6 1.03257 -0.00000 -0.00001 -0.00006 -0.00007 1.03250 D7 1.05469 0.00000 -0.00007 0.00009 0.00002 1.05471 D8 -3.13874 0.00000 -0.00006 0.00009 0.00003 -3.13871 D9 -1.03361 0.00000 -0.00006 0.00005 -0.00001 -1.03362 D10 -1.07114 0.00000 -0.00004 0.00003 -0.00002 -1.07116 D11 1.01861 0.00000 -0.00004 0.00003 -0.00001 1.01860 D12 3.12374 -0.00000 -0.00003 -0.00001 -0.00004 3.12370 D13 1.88496 0.00446 -0.00000 0.00000 0.00000 1.88496 D14 -1.27653 0.00242 0.00017 -0.00008 0.00008 -1.27645 D15 3.11998 -0.00222 0.00018 -0.00009 0.00009 3.12007 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001940 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-1.842281D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043810 -0.198037 0.338834 2 8 0 0.107420 0.963502 1.193156 3 6 0 1.192613 0.980332 2.014407 4 8 0 2.132367 1.702674 1.832404 5 6 0 -1.358348 -0.067210 -0.395847 6 1 0 -1.491118 -0.920032 -1.065463 7 1 0 -2.193982 -0.044419 0.305278 8 1 0 -1.378256 0.846461 -0.991498 9 1 0 0.801640 -0.218993 -0.354322 10 1 0 -0.019816 -1.102700 0.954203 11 6 0 1.103270 0.069743 3.141032 12 6 0 1.043036 -0.677752 4.077419 13 1 0 0.999968 -1.333568 4.914157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449796 0.000000 3 C 2.392663 1.361022 0.000000 4 O 3.252568 2.248427 1.199184 0.000000 5 C 1.511583 2.394947 3.662522 4.503630 0.000000 6 H 2.141968 3.347295 4.505485 5.329715 1.092392 7 H 2.155913 2.664711 3.929409 4.909353 1.091045 8 H 2.154416 2.644550 3.957620 4.586066 1.090867 9 H 1.093477 2.067589 2.683676 3.200845 2.165713 10 H 1.094380 2.083861 2.633066 3.643247 2.164843 11 C 3.039705 2.363206 1.451357 2.331954 4.311361 12 C 3.922802 3.447907 2.650968 3.448647 5.113659 13 H 4.828299 4.463073 3.714807 4.471945 5.946550 6 7 8 9 10 6 H 0.000000 7 H 1.771905 0.000000 8 H 1.771639 1.772203 0.000000 9 H 2.500783 3.072344 2.508612 0.000000 10 H 2.505424 2.503609 3.070886 1.779878 0.000000 11 C 5.040348 4.350448 4.882526 3.520205 2.723630 12 C 5.738455 5.010832 5.820636 4.461957 3.326366 13 H 6.490946 5.753693 6.729430 5.388736 4.095667 11 12 13 11 C 0.000000 12 C 1.199666 0.000000 13 H 2.263609 1.063992 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5034653 1.7454082 1.3343910 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.9430997067 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.11D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000222 0.000104 0.000086 Rot= 1.000000 -0.000038 -0.000031 -0.000073 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) = -344.618731318 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0039 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 6 -0.001492268 -0.001280339 0.002001844 2 8 0.001459339 0.003111263 -0.001999547 3 6 0.001595550 -0.004377723 -0.002017170 4 8 -0.001564091 0.002548538 0.002014898 5 6 0.000001768 0.000000982 0.000000649 6 1 0.000000003 0.000000890 0.000001104 7 1 -0.000000712 -0.000000079 0.000000056 8 1 0.000000032 0.000000860 0.000000429 9 1 -0.000000746 -0.000002417 -0.000000835 10 1 0.000001530 -0.000001609 0.000000122 11 6 -0.000000050 0.000000502 -0.000001326 12 6 -0.000000604 -0.000000073 0.000000030 13 1 0.000000249 -0.000000794 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.004377723 RMS 0.001265537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004460558 RMS 0.000807735 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 19 out of 61 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= -1.60D-08 DEPred=-1.84D-08 R= 8.71D-01 Trust test= 8.71D-01 RLast= 1.69D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00255 0.00364 0.02517 0.03936 0.04213 Eigenvalues --- 0.04740 0.05040 0.05650 0.05751 0.06455 Eigenvalues --- 0.08374 0.11597 0.13878 0.14543 0.15802 Eigenvalues --- 0.15895 0.16497 0.18498 0.24572 0.26310 Eigenvalues --- 0.30426 0.32699 0.33963 0.34470 0.34637 Eigenvalues --- 0.34906 0.35267 0.35446 0.38044 0.43874 Eigenvalues --- 0.94626 1.060041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.15470895D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59693 0.35257 0.05050 Iteration 1 RMS(Cart)= 0.00017463 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73972 0.00000 0.00001 0.00000 0.00001 2.73973 R2 2.85648 -0.00000 0.00000 -0.00001 -0.00000 2.85647 R3 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R4 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R5 2.57196 -0.00000 0.00002 -0.00001 0.00001 2.57197 R6 2.26613 0.00000 -0.00000 0.00001 0.00000 2.26613 R7 2.74267 -0.00000 -0.00001 0.00000 -0.00000 2.74266 R8 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R9 2.06178 0.00000 -0.00000 0.00000 0.00000 2.06178 R10 2.06144 0.00000 0.00000 -0.00000 0.00000 2.06144 R11 2.26704 0.00000 0.00000 -0.00000 0.00000 2.26704 R12 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A1 1.88365 -0.00001 -0.00004 0.00002 -0.00002 1.88364 A2 1.88414 0.00000 0.00005 -0.00004 0.00002 1.88416 A3 1.90567 0.00000 0.00001 -0.00001 0.00001 1.90568 A4 1.94545 0.00000 -0.00001 0.00001 0.00000 1.94545 A5 1.94326 0.00000 -0.00001 0.00001 0.00001 1.94326 A6 1.90038 -0.00000 -0.00000 -0.00001 -0.00001 1.90037 A7 2.03605 -0.00001 -0.00007 0.00001 -0.00006 2.03599 A8 2.14208 -0.00001 -0.00002 0.00001 -0.00001 2.14207 A9 1.99496 0.00001 0.00001 -0.00001 -0.00000 1.99496 A10 2.14597 -0.00004 0.00001 -0.00000 0.00001 2.14598 A11 1.91352 -0.00000 -0.00002 0.00003 0.00000 1.91353 A12 1.93428 0.00000 0.00000 -0.00000 0.00000 1.93429 A13 1.93238 -0.00000 0.00002 -0.00003 -0.00001 1.93237 A14 1.89350 -0.00000 0.00001 -0.00001 -0.00000 1.89350 A15 1.89331 0.00000 -0.00001 0.00001 0.00000 1.89331 A16 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A17 3.15447 -0.00000 -0.00004 0.00002 -0.00001 3.15446 A18 3.15441 0.00000 0.00001 -0.00001 0.00000 3.15441 A19 3.14143 -0.00000 0.00003 -0.00004 -0.00001 3.14142 A20 3.14571 -0.00000 -0.00006 0.00005 -0.00001 3.14570 D1 3.06035 -0.00000 -0.00021 -0.00001 -0.00022 3.06013 D2 -1.11788 -0.00000 -0.00022 -0.00000 -0.00022 -1.11810 D3 0.94558 -0.00000 -0.00019 -0.00004 -0.00022 0.94536 D4 3.12083 0.00000 0.00001 -0.00005 -0.00004 3.12079 D5 -1.07260 0.00000 0.00001 -0.00005 -0.00004 -1.07263 D6 1.03250 0.00000 0.00003 -0.00007 -0.00004 1.03246 D7 1.05471 -0.00000 -0.00002 -0.00003 -0.00005 1.05466 D8 -3.13871 -0.00000 -0.00002 -0.00002 -0.00005 -3.13876 D9 -1.03362 -0.00000 -0.00001 -0.00004 -0.00005 -1.03367 D10 -1.07116 0.00000 -0.00000 -0.00004 -0.00004 -1.07120 D11 1.01860 -0.00000 -0.00000 -0.00003 -0.00004 1.01857 D12 3.12370 -0.00000 0.00001 -0.00005 -0.00004 3.12366 D13 1.88496 0.00446 -0.00000 0.00000 0.00000 1.88496 D14 -1.27645 0.00241 -0.00000 0.00002 0.00001 -1.27644 D15 3.12007 -0.00222 -0.00000 0.00001 0.00001 3.12009 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.916334D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4498 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5116 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.361 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1992 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4514 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.091 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1997 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9254 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.9533 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.187 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.466 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.3405 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8837 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.657 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.732 -DE/DX = 0.0 ! ! A9 A(2,3,11) 114.3028 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.955 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6369 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8263 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.7171 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4897 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4787 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6277 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.7377 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7343 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.9908 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2358 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 175.3451 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -64.0497 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 54.178 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 178.8103 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.4552 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.1579 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.4305 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.8351 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -59.2219 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.3728 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.3617 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 178.9748 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 108.0 -DE/DX = 0.0045 ! ! D14 D(1,2,3,11) -73.1351 -DE/DX = 0.0024 ! ! D15 D(2,3,4,11) 178.767 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02705033 RMS(Int)= 0.00905700 Iteration 2 RMS(Cart)= 0.00065160 RMS(Int)= 0.00904970 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00904970 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00904970 Iteration 1 RMS(Cart)= 0.00945373 RMS(Int)= 0.00317454 Iteration 2 RMS(Cart)= 0.00331306 RMS(Int)= 0.00351710 Iteration 3 RMS(Cart)= 0.00116128 RMS(Int)= 0.00377648 Iteration 4 RMS(Cart)= 0.00040708 RMS(Int)= 0.00388057 Iteration 5 RMS(Cart)= 0.00014270 RMS(Int)= 0.00391851 Iteration 6 RMS(Cart)= 0.00005002 RMS(Int)= 0.00393198 Iteration 7 RMS(Cart)= 0.00001754 RMS(Int)= 0.00393672 Iteration 8 RMS(Cart)= 0.00000615 RMS(Int)= 0.00393839 Iteration 9 RMS(Cart)= 0.00000216 RMS(Int)= 0.00393897 Iteration 10 RMS(Cart)= 0.00000076 RMS(Int)= 0.00393918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049881 -0.205769 0.356038 2 8 0 0.119752 0.977679 1.176235 3 6 0 1.197213 0.994988 2.007608 4 8 0 2.107756 1.763737 1.872372 5 6 0 -1.354197 -0.067888 -0.395396 6 1 0 -1.500073 -0.937568 -1.040188 7 1 0 -2.195632 -0.004946 0.296346 8 1 0 -1.347734 0.827451 -1.018634 9 1 0 0.801330 -0.266904 -0.327698 10 1 0 -0.052243 -1.091572 0.998788 11 6 0 1.109460 0.067471 3.120474 12 6 0 1.050549 -0.694124 4.045525 13 1 0 1.008685 -1.362555 4.872291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449844 0.000000 3 C 2.392644 1.361030 0.000000 4 O 3.291447 2.248255 1.199314 0.000000 5 C 1.511590 2.394945 3.662489 4.525786 0.000000 6 H 2.141970 3.347318 4.505462 5.366236 1.092420 7 H 2.155955 2.664726 3.929337 4.912357 1.091092 8 H 2.154458 2.644529 3.957646 4.601625 1.090917 9 H 1.093524 2.067692 2.683793 3.266582 2.165753 10 H 1.094431 2.083955 2.632981 3.685314 2.164893 11 C 3.010122 2.363909 1.451364 2.330595 4.295261 12 C 3.880947 3.448788 2.650984 3.446935 5.088886 13 H 4.780717 4.464049 3.714830 4.470031 5.916748 6 7 8 9 10 6 H 0.000000 7 H 1.771979 0.000000 8 H 1.771712 1.772284 0.000000 9 H 2.500778 3.072432 2.508681 0.000000 10 H 2.505464 2.503657 3.070983 1.779952 0.000000 11 C 5.013071 4.347940 4.873150 3.478022 2.682254 12 C 5.694684 5.006896 5.806261 4.401103 3.264464 13 H 6.436761 5.748916 6.712067 5.318208 4.025299 11 12 13 11 C 0.000000 12 C 1.199674 0.000000 13 H 2.263624 1.063999 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4658011 1.7586628 1.3347859 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.0069331114 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.14D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.010998 0.029740 -0.008137 Rot= 0.999968 -0.004244 0.000303 -0.006739 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.619392511 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0039 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 6 -0.002180748 -0.001593137 0.002405246 2 8 0.004039588 0.002043555 -0.003634028 3 6 -0.001568531 0.000338709 0.001869761 4 8 -0.001226311 0.000996875 0.000494334 5 6 0.000016370 0.000001196 -0.000098101 6 1 -0.000028408 0.000036594 0.000015657 7 1 0.000019468 -0.000002792 -0.000010569 8 1 -0.000035559 -0.000027268 0.000013462 9 1 -0.000110742 0.000035683 -0.000012573 10 1 0.000032702 0.000045393 -0.000194788 11 6 0.001037944 -0.002029633 -0.000848008 12 6 0.000035079 0.000046891 -0.000084295 13 1 -0.000030852 0.000107933 0.000083901 ------------------------------------------------------------------- Cartesian Forces: Max 0.004039588 RMS 0.001256861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004357872 RMS 0.000896086 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00364 0.02517 0.03935 0.04213 Eigenvalues --- 0.04741 0.05040 0.05650 0.05751 0.06455 Eigenvalues --- 0.08372 0.11595 0.13879 0.14545 0.15801 Eigenvalues --- 0.15896 0.16496 0.18473 0.24568 0.26310 Eigenvalues --- 0.30425 0.32699 0.33963 0.34470 0.34637 Eigenvalues --- 0.34906 0.35266 0.35445 0.38044 0.43889 Eigenvalues --- 0.94626 1.060041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.86385374D-04 EMin= 2.55122615D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01616855 RMS(Int)= 0.00018926 Iteration 2 RMS(Cart)= 0.00029445 RMS(Int)= 0.00009658 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009658 Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000431 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73981 0.00030 0.00000 -0.00023 -0.00023 2.73957 R2 2.85649 0.00006 0.00000 0.00017 0.00017 2.85666 R3 2.06646 -0.00008 0.00000 -0.00020 -0.00020 2.06626 R4 2.06817 -0.00015 0.00000 -0.00077 -0.00077 2.06740 R5 2.57197 -0.00047 0.00000 -0.00350 -0.00350 2.56847 R6 2.26637 -0.00035 0.00000 0.00015 0.00015 2.26653 R7 2.74268 0.00048 0.00000 0.00160 0.00160 2.74428 R8 2.06437 -0.00003 0.00000 -0.00009 -0.00009 2.06428 R9 2.06187 -0.00002 0.00000 -0.00005 -0.00005 2.06182 R10 2.06153 -0.00003 0.00000 -0.00012 -0.00012 2.06141 R11 2.26706 -0.00010 0.00000 -0.00015 -0.00015 2.26691 R12 2.01067 -0.00000 0.00000 0.00002 0.00002 2.01069 A1 1.88360 -0.00005 0.00000 -0.00015 -0.00015 1.88345 A2 1.88418 0.00001 0.00000 -0.00203 -0.00203 1.88215 A3 1.90569 0.00012 0.00000 0.00180 0.00180 1.90749 A4 1.94545 -0.00005 0.00000 -0.00014 -0.00014 1.94531 A5 1.94327 -0.00002 0.00000 0.00063 0.00063 1.94390 A6 1.90037 0.00000 0.00000 -0.00014 -0.00014 1.90023 A7 2.03596 0.00139 0.00000 0.00888 0.00888 2.04484 A8 2.14160 -0.00098 0.00000 -0.00288 -0.00326 2.13834 A9 1.99587 0.00070 0.00000 0.00536 0.00498 2.00085 A10 2.14361 0.00032 0.00000 0.00062 0.00024 2.14386 A11 1.91349 0.00004 0.00000 0.00006 0.00006 1.91355 A12 1.93428 -0.00003 0.00000 -0.00003 -0.00003 1.93425 A13 1.93238 0.00005 0.00000 0.00037 0.00037 1.93275 A14 1.89352 -0.00002 0.00000 -0.00021 -0.00021 1.89331 A15 1.89333 -0.00003 0.00000 -0.00007 -0.00007 1.89326 A16 1.89591 -0.00002 0.00000 -0.00013 -0.00013 1.89578 A17 3.15446 0.00020 0.00000 0.00384 0.00384 3.15830 A18 3.15441 0.00008 0.00000 0.00054 0.00054 3.15495 A19 3.14142 0.00045 0.00000 0.00474 0.00474 3.14616 A20 3.14570 0.00021 0.00000 0.00021 0.00021 3.14591 D1 3.06012 -0.00004 0.00000 -0.01866 -0.01866 3.04147 D2 -1.11812 -0.00012 0.00000 -0.02006 -0.02006 -1.13818 D3 0.94537 -0.00005 0.00000 -0.02039 -0.02039 0.92498 D4 3.12079 -0.00004 0.00000 -0.00351 -0.00351 3.11728 D5 -1.07263 -0.00005 0.00000 -0.00375 -0.00375 -1.07638 D6 1.03246 -0.00006 0.00000 -0.00369 -0.00369 1.02877 D7 1.05466 0.00001 0.00000 -0.00085 -0.00085 1.05381 D8 -3.13876 -0.00000 0.00000 -0.00109 -0.00109 -3.13986 D9 -1.03366 -0.00001 0.00000 -0.00103 -0.00103 -1.03470 D10 -1.07120 0.00006 0.00000 -0.00102 -0.00102 -1.07221 D11 1.01856 0.00005 0.00000 -0.00126 -0.00126 1.01730 D12 3.12366 0.00004 0.00000 -0.00120 -0.00120 3.12246 D13 1.98967 0.00370 0.00000 0.00000 0.00000 1.98967 D14 -1.21984 0.00436 0.00000 0.05001 0.05008 -1.16976 D15 3.06795 0.00072 0.00000 0.05439 0.05434 3.12229 Item Value Threshold Converged? Maximum Force 0.002562 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.038384 0.001800 NO RMS Displacement 0.016092 0.001200 NO Predicted change in Energy=-1.445762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049281 -0.205590 0.362333 2 8 0 0.128184 0.989410 1.163686 3 6 0 1.187579 1.014016 2.014829 4 8 0 2.107850 1.770772 1.877103 5 6 0 -1.351889 -0.069942 -0.392645 6 1 0 -1.501944 -0.946929 -1.026405 7 1 0 -2.193832 0.006425 0.297087 8 1 0 -1.339947 0.817225 -1.027270 9 1 0 0.802192 -0.281198 -0.319457 10 1 0 -0.057282 -1.081978 1.017133 11 6 0 1.103277 0.068602 3.113922 12 6 0 1.048811 -0.702227 4.031465 13 1 0 1.011269 -1.378588 4.851979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449720 0.000000 3 C 2.397500 1.359178 0.000000 4 O 3.294503 2.244675 1.199395 0.000000 5 C 1.511681 2.394788 3.663303 4.528772 0.000000 6 H 2.142057 3.347123 4.508652 5.370929 1.092372 7 H 2.155993 2.666273 3.924260 4.910584 1.091068 8 H 2.154754 2.642981 3.959985 4.607813 1.090852 9 H 1.093417 2.066022 2.697220 3.277224 2.165653 10 H 1.094021 2.084832 2.634058 3.683140 2.165110 11 C 2.995800 2.366879 1.452212 2.331581 4.282878 12 C 3.861992 3.454467 2.651710 3.446529 5.073055 13 H 4.760002 4.471103 3.715517 4.468875 5.899420 6 7 8 9 10 6 H 0.000000 7 H 1.771786 0.000000 8 H 1.771577 1.772128 0.000000 9 H 2.500403 3.072298 2.509241 0.000000 10 H 2.506260 2.503584 3.071122 1.779443 0.000000 11 C 4.996078 4.336975 4.866133 3.464262 2.658431 12 C 5.669945 4.996248 5.797042 4.378197 3.233240 13 H 6.407650 5.739162 6.701894 5.290722 3.991970 11 12 13 11 C 0.000000 12 C 1.199595 0.000000 13 H 2.263552 1.064010 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4427815 1.7673620 1.3370456 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.1023979740 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.15D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.002912 0.009246 -0.004473 Rot= 0.999999 -0.000715 0.000355 -0.000886 Ang= -0.14 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) = -344.619536371 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0039 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 6 -0.001985050 -0.001388568 0.002486943 2 8 0.001978283 0.003437182 -0.002528130 3 6 0.002009564 -0.005036548 -0.002482872 4 8 -0.002049138 0.002954400 0.002532124 5 6 -0.000000485 -0.000002192 0.000016712 6 1 0.000005095 0.000000807 -0.000006742 7 1 0.000001917 0.000006318 -0.000000965 8 1 -0.000003448 -0.000000305 -0.000005632 9 1 -0.000005563 -0.000003622 -0.000010522 10 1 -0.000007958 0.000005458 -0.000032782 11 6 0.000047640 0.000028121 0.000025773 12 6 0.000005980 -0.000002631 0.000006327 13 1 0.000003165 0.000001580 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.005036548 RMS 0.001511386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005453009 RMS 0.000987393 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 20 out of 61 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= -1.44D-04 DEPred=-1.45D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 7.5944D-01 2.4828D-01 Trust test= 9.95D-01 RLast= 8.28D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00364 0.02517 0.03942 0.04210 Eigenvalues --- 0.04759 0.05077 0.05650 0.05749 0.06459 Eigenvalues --- 0.08374 0.11596 0.13878 0.14428 0.15799 Eigenvalues --- 0.15894 0.16497 0.18501 0.24559 0.26314 Eigenvalues --- 0.30392 0.32699 0.33964 0.34468 0.34637 Eigenvalues --- 0.34907 0.35266 0.35453 0.38043 0.43870 Eigenvalues --- 0.94628 1.060041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.09749744D-07 EMin= 2.55254195D-03 Quartic linear search produced a step of 0.00250. Iteration 1 RMS(Cart)= 0.00133144 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73957 0.00003 -0.00000 -0.00002 -0.00002 2.73955 R2 2.85666 -0.00000 0.00000 -0.00001 -0.00001 2.85665 R3 2.06626 0.00000 -0.00000 0.00001 0.00001 2.06627 R4 2.06740 -0.00002 -0.00000 -0.00007 -0.00007 2.06733 R5 2.56847 0.00003 -0.00001 -0.00016 -0.00017 2.56831 R6 2.26653 0.00000 0.00000 0.00003 0.00003 2.26656 R7 2.74428 0.00000 0.00000 0.00001 0.00002 2.74430 R8 2.06428 0.00000 -0.00000 0.00001 0.00001 2.06429 R9 2.06182 -0.00000 -0.00000 -0.00000 -0.00000 2.06182 R10 2.06141 0.00000 -0.00000 0.00001 0.00001 2.06142 R11 2.26691 0.00000 -0.00000 0.00001 0.00001 2.26691 R12 2.01069 -0.00000 0.00000 -0.00001 -0.00001 2.01068 A1 1.88345 -0.00002 -0.00000 -0.00012 -0.00012 1.88333 A2 1.88215 0.00001 -0.00001 0.00007 0.00006 1.88221 A3 1.90749 0.00003 0.00000 0.00017 0.00017 1.90767 A4 1.94531 -0.00000 -0.00000 -0.00007 -0.00007 1.94523 A5 1.94390 -0.00001 0.00000 -0.00004 -0.00004 1.94386 A6 1.90023 0.00000 -0.00000 0.00000 0.00000 1.90023 A7 2.04484 0.00016 0.00002 0.00094 0.00096 2.04580 A8 2.13834 -0.00001 -0.00001 0.00003 0.00002 2.13836 A9 2.00085 0.00012 0.00001 0.00057 0.00058 2.00143 A10 2.14386 -0.00016 0.00000 -0.00060 -0.00060 2.14326 A11 1.91355 -0.00000 0.00000 -0.00003 -0.00003 1.91351 A12 1.93425 0.00000 -0.00000 0.00002 0.00002 1.93427 A13 1.93275 0.00001 0.00000 0.00005 0.00005 1.93280 A14 1.89331 0.00001 -0.00000 0.00004 0.00004 1.89335 A15 1.89326 -0.00000 -0.00000 -0.00005 -0.00005 1.89321 A16 1.89578 -0.00000 -0.00000 -0.00003 -0.00003 1.89575 A17 3.15830 0.00003 0.00001 0.00053 0.00054 3.15884 A18 3.15495 0.00001 0.00000 0.00003 0.00003 3.15498 A19 3.14616 -0.00000 0.00001 -0.00015 -0.00014 3.14603 A20 3.14591 -0.00000 0.00000 -0.00001 -0.00001 3.14590 D1 3.04147 -0.00000 -0.00005 0.00016 0.00012 3.04159 D2 -1.13818 -0.00001 -0.00005 0.00005 -0.00000 -1.13818 D3 0.92498 0.00001 -0.00005 0.00018 0.00013 0.92511 D4 3.11728 -0.00001 -0.00001 0.00024 0.00023 3.11752 D5 -1.07638 -0.00000 -0.00001 0.00028 0.00028 -1.07611 D6 1.02877 -0.00000 -0.00001 0.00029 0.00029 1.02906 D7 1.05381 -0.00000 -0.00000 0.00028 0.00028 1.05409 D8 -3.13986 -0.00000 -0.00000 0.00032 0.00032 -3.13954 D9 -1.03470 -0.00000 -0.00000 0.00033 0.00033 -1.03437 D10 -1.07221 0.00000 -0.00000 0.00035 0.00035 -1.07187 D11 1.01730 0.00001 -0.00000 0.00039 0.00039 1.01769 D12 3.12246 0.00001 -0.00000 0.00040 0.00040 3.12286 D13 1.98967 0.00545 0.00000 0.00000 0.00000 1.98968 D14 -1.16976 0.00293 0.00013 -0.00026 -0.00013 -1.16989 D15 3.12229 -0.00273 0.00014 -0.00027 -0.00013 3.12216 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003904 0.001800 NO RMS Displacement 0.001331 0.001200 NO Predicted change in Energy=-1.582433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049578 -0.206129 0.361746 2 8 0 0.128122 0.988424 1.163693 3 6 0 1.187026 1.013532 2.015289 4 8 0 2.107060 1.770675 1.877976 5 6 0 -1.352015 -0.069530 -0.393341 6 1 0 -1.502433 -0.946244 -1.027402 7 1 0 -2.194009 0.007106 0.296297 8 1 0 -1.339552 0.817802 -1.027731 9 1 0 0.801920 -0.281684 -0.320030 10 1 0 -0.058034 -1.082905 1.015957 11 6 0 1.103262 0.068531 3.114791 12 6 0 1.049881 -0.701826 4.032799 13 1 0 1.013335 -1.377750 4.853716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449708 0.000000 3 C 2.398117 1.359089 0.000000 4 O 3.295118 2.244619 1.199410 0.000000 5 C 1.511674 2.394666 3.663502 4.528845 0.000000 6 H 2.142029 3.347020 4.509088 5.371342 1.092376 7 H 2.156000 2.666018 3.924184 4.910304 1.091067 8 H 2.154788 2.643013 3.960034 4.607628 1.090854 9 H 1.093424 2.066062 2.698075 3.278232 2.165599 10 H 1.093983 2.084918 2.635126 3.684241 2.165049 11 C 2.997288 2.367252 1.452222 2.331227 4.284208 12 C 3.864086 3.455192 2.651719 3.445889 5.075394 13 H 4.762380 4.471984 3.715517 4.468091 5.902366 6 7 8 9 10 6 H 0.000000 7 H 1.771816 0.000000 8 H 1.771550 1.772110 0.000000 9 H 2.500411 3.072271 2.509106 0.000000 10 H 2.506049 2.503682 3.071097 1.779420 0.000000 11 C 4.997717 4.338165 4.867158 3.465755 2.660736 12 C 5.672714 4.998685 5.798932 4.380083 3.236361 13 H 6.411148 5.742381 6.704322 5.292797 3.995392 11 12 13 11 C 0.000000 12 C 1.199599 0.000000 13 H 2.263553 1.064008 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4460784 1.7660171 1.3365445 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.0849879859 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.15D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000109 -0.000334 0.000378 Rot= 1.000000 -0.000023 0.000034 -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) = -344.619536505 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0039 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 6 -0.001951891 -0.001371656 0.002490838 2 8 0.001933592 0.003465301 -0.002515859 3 6 0.002080567 -0.005072579 -0.002451461 4 8 -0.002051939 0.002987066 0.002485931 5 6 -0.000008367 -0.000006463 0.000003793 6 1 0.000001648 0.000001004 -0.000002961 7 1 0.000002428 0.000000786 -0.000000171 8 1 0.000001768 0.000001017 -0.000000523 9 1 -0.000002386 0.000000824 0.000002027 10 1 -0.000000862 -0.000004723 0.000000297 11 6 -0.000004756 0.000000112 -0.000009430 12 6 0.000000568 -0.000001198 -0.000003066 13 1 -0.000000370 0.000000511 0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.005072579 RMS 0.001513655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005462936 RMS 0.000988527 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 20 out of 61 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-07 DEPred=-1.58D-07 R= 8.49D-01 Trust test= 8.49D-01 RLast= 1.74D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00257 0.00364 0.02514 0.03945 0.04200 Eigenvalues --- 0.04758 0.05080 0.05642 0.05747 0.06457 Eigenvalues --- 0.08360 0.11570 0.13890 0.15719 0.15825 Eigenvalues --- 0.16310 0.16506 0.18390 0.24712 0.26303 Eigenvalues --- 0.30463 0.32761 0.33989 0.34512 0.34639 Eigenvalues --- 0.34901 0.35268 0.35384 0.38044 0.44921 Eigenvalues --- 0.94746 1.060151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.41288426D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69638 0.30362 Iteration 1 RMS(Cart)= 0.00052287 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73955 -0.00000 0.00001 0.00000 0.00001 2.73956 R2 2.85665 0.00000 0.00000 0.00000 0.00001 2.85666 R3 2.06627 -0.00000 -0.00000 -0.00000 -0.00001 2.06627 R4 2.06733 0.00000 0.00002 -0.00001 0.00001 2.06734 R5 2.56831 -0.00001 0.00005 -0.00004 0.00001 2.56831 R6 2.26656 0.00003 -0.00001 0.00003 0.00002 2.26658 R7 2.74430 -0.00001 -0.00001 -0.00001 -0.00002 2.74428 R8 2.06429 0.00000 -0.00000 0.00001 0.00000 2.06429 R9 2.06182 -0.00000 0.00000 -0.00001 -0.00001 2.06181 R10 2.06142 0.00000 -0.00000 0.00000 0.00000 2.06142 R11 2.26691 -0.00000 -0.00000 0.00000 -0.00000 2.26691 R12 2.01068 0.00000 0.00000 -0.00000 0.00000 2.01068 A1 1.88333 0.00000 0.00004 -0.00002 0.00002 1.88335 A2 1.88221 -0.00000 -0.00002 0.00000 -0.00002 1.88219 A3 1.90767 0.00000 -0.00005 0.00009 0.00003 1.90770 A4 1.94523 0.00000 0.00002 -0.00002 0.00001 1.94524 A5 1.94386 -0.00000 0.00001 -0.00004 -0.00003 1.94383 A6 1.90023 0.00000 -0.00000 -0.00001 -0.00001 1.90022 A7 2.04580 -0.00003 -0.00029 0.00013 -0.00016 2.04564 A8 2.13836 -0.00000 -0.00001 0.00003 0.00002 2.13838 A9 2.00143 -0.00000 -0.00018 0.00013 -0.00005 2.00138 A10 2.14326 -0.00004 0.00018 -0.00015 0.00003 2.14329 A11 1.91351 0.00000 0.00001 -0.00000 0.00001 1.91352 A12 1.93427 -0.00000 -0.00001 0.00001 0.00001 1.93427 A13 1.93280 -0.00000 -0.00002 -0.00002 -0.00004 1.93276 A14 1.89335 0.00000 -0.00001 0.00005 0.00003 1.89339 A15 1.89321 -0.00000 0.00002 -0.00003 -0.00002 1.89319 A16 1.89575 0.00000 0.00001 -0.00000 0.00001 1.89576 A17 3.15884 -0.00000 -0.00016 0.00014 -0.00003 3.15881 A18 3.15498 0.00000 -0.00001 0.00002 0.00001 3.15499 A19 3.14603 -0.00000 0.00004 -0.00011 -0.00007 3.14596 A20 3.14590 0.00000 0.00000 0.00007 0.00007 3.14597 D1 3.04159 -0.00000 -0.00004 -0.00060 -0.00063 3.04095 D2 -1.13818 -0.00000 0.00000 -0.00063 -0.00063 -1.13881 D3 0.92511 -0.00000 -0.00004 -0.00059 -0.00063 0.92448 D4 3.11752 -0.00000 -0.00007 -0.00016 -0.00023 3.11729 D5 -1.07611 -0.00000 -0.00008 -0.00010 -0.00018 -1.07629 D6 1.02906 -0.00000 -0.00009 -0.00011 -0.00019 1.02887 D7 1.05409 -0.00000 -0.00008 -0.00014 -0.00022 1.05386 D8 -3.13954 0.00000 -0.00010 -0.00008 -0.00017 -3.13971 D9 -1.03437 -0.00000 -0.00010 -0.00009 -0.00019 -1.03456 D10 -1.07187 -0.00000 -0.00011 -0.00009 -0.00019 -1.07206 D11 1.01769 0.00000 -0.00012 -0.00003 -0.00014 1.01755 D12 3.12286 0.00000 -0.00012 -0.00004 -0.00016 3.12270 D13 1.98968 0.00546 -0.00000 0.00000 0.00000 1.98968 D14 -1.16989 0.00295 0.00004 0.00008 0.00012 -1.16977 D15 3.12216 -0.00272 0.00004 0.00009 0.00013 3.12229 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-1.416621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4497 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5117 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3591 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1994 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4522 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1996 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9066 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.8425 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.3013 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4535 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.375 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8754 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2158 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.5187 -DE/DX = 0.0 ! ! A9 A(2,3,11) 114.6732 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.7996 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6363 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8254 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.7412 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4811 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4727 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6187 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.9882 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7671 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.254 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2468 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 174.2701 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -65.2129 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 53.0051 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 178.6205 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.6565 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 58.9608 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.3947 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.8823 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -59.265 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.4134 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.3096 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 178.9268 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 114.0 -DE/DX = 0.0055 ! ! D14 D(1,2,3,11) -67.03 -DE/DX = 0.003 ! ! D15 D(2,3,4,11) 178.8865 -DE/DX = -0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02690234 RMS(Int)= 0.00904476 Iteration 2 RMS(Cart)= 0.00067252 RMS(Int)= 0.00903728 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00903728 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00903728 Iteration 1 RMS(Cart)= 0.00937569 RMS(Int)= 0.00316145 Iteration 2 RMS(Cart)= 0.00327675 RMS(Int)= 0.00350220 Iteration 3 RMS(Cart)= 0.00114542 RMS(Int)= 0.00375944 Iteration 4 RMS(Cart)= 0.00040043 RMS(Int)= 0.00386236 Iteration 5 RMS(Cart)= 0.00013999 RMS(Int)= 0.00389977 Iteration 6 RMS(Cart)= 0.00004894 RMS(Int)= 0.00391301 Iteration 7 RMS(Cart)= 0.00001711 RMS(Int)= 0.00391766 Iteration 8 RMS(Cart)= 0.00000598 RMS(Int)= 0.00391929 Iteration 9 RMS(Cart)= 0.00000209 RMS(Int)= 0.00391986 Iteration 10 RMS(Cart)= 0.00000073 RMS(Int)= 0.00392005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056159 -0.213342 0.378952 2 8 0 0.141180 1.000578 1.146567 3 6 0 1.191627 1.026791 2.008551 4 8 0 2.079271 1.828602 1.918495 5 6 0 -1.347674 -0.070008 -0.393472 6 1 0 -1.511927 -0.961756 -1.002698 7 1 0 -2.194431 0.046381 0.284746 8 1 0 -1.308597 0.797406 -1.053882 9 1 0 0.800025 -0.328804 -0.291339 10 1 0 -0.091232 -1.069607 1.059021 11 6 0 1.110188 0.066137 3.094580 12 6 0 1.058763 -0.717366 4.001516 13 1 0 1.023953 -1.405012 4.812723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449751 0.000000 3 C 2.398018 1.359096 0.000000 4 O 3.331634 2.244480 1.199551 0.000000 5 C 1.511686 2.394695 3.663432 4.549051 0.000000 6 H 2.142042 3.347068 4.509007 5.405198 1.092406 7 H 2.156047 2.666141 3.924041 4.910191 1.091111 8 H 2.154814 2.642935 3.960080 4.623423 1.090905 9 H 1.093468 2.066133 2.698237 3.342789 2.165645 10 H 1.094036 2.085029 2.634809 3.721477 2.165083 11 C 2.968688 2.367892 1.452221 2.329932 4.269207 12 C 3.823619 3.456013 2.651725 3.444179 5.052320 13 H 4.716466 4.472902 3.715530 4.466152 5.874634 6 7 8 9 10 6 H 0.000000 7 H 1.771910 0.000000 8 H 1.771613 1.772193 0.000000 9 H 2.500357 3.072362 2.509204 0.000000 10 H 2.506132 2.503673 3.071169 1.779495 0.000000 11 C 4.971895 4.337749 4.857470 3.422956 2.622370 12 C 5.631193 4.998095 5.784114 4.318163 3.178810 13 H 6.359740 5.741700 6.686441 5.221094 3.930192 11 12 13 11 C 0.000000 12 C 1.199606 0.000000 13 H 2.263566 1.064014 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4152480 1.7787578 1.3366395 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.1603910317 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.18D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.010732 0.028386 -0.008073 Rot= 0.999969 -0.004203 0.000284 -0.006622 Ang= -0.90 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. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -344.620335385 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0039 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 6 -0.002520360 -0.001588208 0.002659528 2 8 0.004533141 0.002200336 -0.003812654 3 6 -0.001449067 -0.000366584 0.001456161 4 8 -0.001552907 0.001375891 0.000834783 5 6 0.000017646 0.000015876 -0.000087031 6 1 -0.000024700 0.000037755 0.000017339 7 1 0.000015496 -0.000000717 -0.000013917 8 1 -0.000043246 -0.000024798 0.000008405 9 1 -0.000129232 0.000006362 -0.000010880 10 1 0.000026291 0.000084992 -0.000210356 11 6 0.001106897 -0.001912248 -0.000845819 12 6 0.000052847 0.000068541 -0.000080382 13 1 -0.000032805 0.000102802 0.000084823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004533141 RMS 0.001348727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004664034 RMS 0.000996903 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00364 0.02514 0.03945 0.04200 Eigenvalues --- 0.04759 0.05081 0.05642 0.05747 0.06457 Eigenvalues --- 0.08358 0.11569 0.13890 0.15717 0.15825 Eigenvalues --- 0.16308 0.16506 0.18381 0.24709 0.26303 Eigenvalues --- 0.30462 0.32761 0.33990 0.34512 0.34639 Eigenvalues --- 0.34901 0.35267 0.35384 0.38044 0.44941 Eigenvalues --- 0.94746 1.060151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.74028896D-04 EMin= 2.57195802D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01549593 RMS(Int)= 0.00018757 Iteration 2 RMS(Cart)= 0.00033053 RMS(Int)= 0.00009087 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009087 Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000542 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73963 0.00034 0.00000 -0.00014 -0.00014 2.73949 R2 2.85667 0.00007 0.00000 0.00025 0.00025 2.85692 R3 2.06636 -0.00010 0.00000 -0.00029 -0.00029 2.06606 R4 2.06743 -0.00020 0.00000 -0.00095 -0.00095 2.06648 R5 2.56832 -0.00054 0.00000 -0.00391 -0.00391 2.56441 R6 2.26682 -0.00029 0.00000 0.00043 0.00043 2.26726 R7 2.74430 0.00046 0.00000 0.00138 0.00138 2.74568 R8 2.06435 -0.00004 0.00000 -0.00008 -0.00008 2.06427 R9 2.06190 -0.00002 0.00000 -0.00007 -0.00007 2.06183 R10 2.06151 -0.00003 0.00000 -0.00010 -0.00010 2.06141 R11 2.26693 -0.00011 0.00000 -0.00015 -0.00015 2.26678 R12 2.01070 -0.00000 0.00000 0.00002 0.00002 2.01071 A1 1.88331 -0.00010 0.00000 -0.00047 -0.00047 1.88283 A2 1.88221 0.00006 0.00000 -0.00151 -0.00151 1.88070 A3 1.90772 0.00011 0.00000 0.00182 0.00182 1.90954 A4 1.94523 -0.00005 0.00000 -0.00023 -0.00023 1.94500 A5 1.94384 -0.00001 0.00000 0.00043 0.00043 1.94427 A6 1.90023 -0.00000 0.00000 -0.00006 -0.00006 1.90017 A7 2.04561 0.00154 0.00000 0.01028 0.01028 2.05589 A8 2.13792 -0.00106 0.00000 -0.00318 -0.00353 2.13439 A9 2.00226 0.00082 0.00000 0.00607 0.00572 2.00798 A10 2.14101 0.00026 0.00000 0.00002 -0.00033 2.14067 A11 1.91349 0.00004 0.00000 -0.00007 -0.00007 1.91342 A12 1.93427 -0.00002 0.00000 -0.00001 -0.00001 1.93427 A13 1.93277 0.00006 0.00000 0.00045 0.00045 1.93322 A14 1.89341 -0.00002 0.00000 -0.00009 -0.00009 1.89332 A15 1.89320 -0.00003 0.00000 -0.00016 -0.00016 1.89305 A16 1.89576 -0.00002 0.00000 -0.00015 -0.00015 1.89561 A17 3.15881 0.00024 0.00000 0.00507 0.00507 3.16388 A18 3.15499 0.00007 0.00000 0.00028 0.00028 3.15527 A19 3.14596 0.00046 0.00000 0.00454 0.00454 3.15049 A20 3.14597 0.00020 0.00000 0.00032 0.00032 3.14629 D1 3.04095 -0.00002 0.00000 -0.01424 -0.01424 3.02671 D2 -1.13882 -0.00011 0.00000 -0.01564 -0.01564 -1.15446 D3 0.92449 -0.00002 0.00000 -0.01556 -0.01556 0.90893 D4 3.11729 -0.00002 0.00000 -0.00273 -0.00273 3.11456 D5 -1.07629 -0.00003 0.00000 -0.00289 -0.00289 -1.07918 D6 1.02887 -0.00004 0.00000 -0.00278 -0.00278 1.02609 D7 1.05386 0.00000 0.00000 -0.00046 -0.00046 1.05340 D8 -3.13971 -0.00001 0.00000 -0.00062 -0.00062 -3.14033 D9 -1.03455 -0.00002 0.00000 -0.00051 -0.00051 -1.03506 D10 -1.07207 0.00005 0.00000 -0.00053 -0.00053 -1.07260 D11 1.01754 0.00004 0.00000 -0.00069 -0.00069 1.01686 D12 3.12270 0.00003 0.00000 -0.00058 -0.00058 3.12213 D13 2.09439 0.00441 0.00000 0.00000 0.00000 2.09439 D14 -1.11341 0.00466 0.00000 0.04845 0.04853 -1.06489 D15 3.07013 0.00028 0.00000 0.05249 0.05243 3.12256 Item Value Threshold Converged? Maximum Force 0.002481 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.032660 0.001800 NO RMS Displacement 0.015495 0.001200 NO Predicted change in Energy=-1.383884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058253 -0.215302 0.385220 2 8 0 0.147323 1.007310 1.136566 3 6 0 1.179111 1.042868 2.017290 4 8 0 2.074482 1.836004 1.923908 5 6 0 -1.345241 -0.069986 -0.394614 6 1 0 -1.514305 -0.967259 -0.994265 7 1 0 -2.193920 0.061139 0.278432 8 1 0 -1.296427 0.789312 -1.064823 9 1 0 0.799505 -0.346087 -0.279974 10 1 0 -0.103268 -1.062563 1.075102 11 6 0 1.105484 0.066553 3.090816 12 6 0 1.063439 -0.724120 3.991889 13 1 0 1.037055 -1.417870 4.798213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449677 0.000000 3 C 2.403687 1.357028 0.000000 4 O 3.335263 2.240666 1.199781 0.000000 5 C 1.511819 2.394333 3.664434 4.550039 0.000000 6 H 2.142080 3.346696 4.512711 5.408642 1.092366 7 H 2.156131 2.667031 3.919791 4.906832 1.091073 8 H 2.155214 2.641600 3.961312 4.625052 1.090851 9 H 1.093314 2.064851 2.711221 3.353235 2.165481 10 H 1.093533 2.085892 2.639139 3.723541 2.165126 11 C 2.958712 2.371116 1.452953 2.330577 4.262971 12 C 3.811187 3.462655 2.652294 3.442816 5.046884 13 H 4.703231 4.481158 3.716039 4.463807 5.870058 6 7 8 9 10 6 H 0.000000 7 H 1.771789 0.000000 8 H 1.771438 1.772023 0.000000 9 H 2.499956 3.072172 2.509591 0.000000 10 H 2.506469 2.503641 3.071213 1.778923 0.000000 11 C 4.961849 4.335390 4.853957 3.409710 2.607506 12 C 5.618328 5.001678 5.781849 4.296671 3.159651 13 H 6.345494 5.749356 6.685207 5.195492 3.910005 11 12 13 11 C 0.000000 12 C 1.199526 0.000000 13 H 2.263492 1.064023 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4064005 1.7829177 1.3372038 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.2110092499 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.19D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001748 0.007797 -0.002904 Rot= 0.999999 -0.000908 0.000256 -0.001413 Ang= -0.19 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) = -344.620473696 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0039 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 6 -0.002382598 -0.001324279 0.002764805 2 8 0.002346306 0.003442728 -0.002882236 3 6 0.002496649 -0.005219180 -0.002720459 4 8 -0.002526388 0.003089327 0.002821997 5 6 0.000021482 0.000004404 -0.000006610 6 1 -0.000007057 0.000000711 0.000004732 7 1 -0.000005555 -0.000000144 -0.000000121 8 1 -0.000002064 0.000000278 0.000002660 9 1 0.000006857 -0.000005386 -0.000001748 10 1 0.000007746 0.000004372 -0.000001404 11 6 0.000039316 0.000009861 0.000009255 12 6 0.000003472 -0.000002910 0.000009856 13 1 0.000001833 0.000000218 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.005219180 RMS 0.001644777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006102906 RMS 0.001103743 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 21 out of 61 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= -1.38D-04 DEPred=-1.38D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 7.5944D-01 2.3316D-01 Trust test= 9.99D-01 RLast= 7.77D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00364 0.02514 0.03949 0.04196 Eigenvalues --- 0.04763 0.05095 0.05643 0.05745 0.06460 Eigenvalues --- 0.08360 0.11569 0.13890 0.15708 0.15821 Eigenvalues --- 0.16247 0.16503 0.18392 0.24704 0.26306 Eigenvalues --- 0.30443 0.32761 0.33990 0.34509 0.34639 Eigenvalues --- 0.34900 0.35266 0.35388 0.38044 0.44914 Eigenvalues --- 0.94730 1.060151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25746359D-07 EMin= 2.57309101D-03 Quartic linear search produced a step of 0.00703. Iteration 1 RMS(Cart)= 0.00139825 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73949 0.00002 -0.00000 -0.00000 -0.00000 2.73949 R2 2.85692 -0.00001 0.00000 -0.00002 -0.00002 2.85690 R3 2.06606 0.00001 -0.00000 0.00002 0.00002 2.06608 R4 2.06648 -0.00000 -0.00001 -0.00000 -0.00001 2.06647 R5 2.56441 0.00003 -0.00003 -0.00002 -0.00004 2.56437 R6 2.26726 -0.00006 0.00000 -0.00004 -0.00004 2.26722 R7 2.74568 0.00001 0.00001 -0.00000 0.00001 2.74569 R8 2.06427 -0.00000 -0.00000 -0.00001 -0.00001 2.06427 R9 2.06183 0.00000 -0.00000 0.00001 0.00001 2.06184 R10 2.06141 -0.00000 -0.00000 -0.00000 -0.00000 2.06141 R11 2.26678 0.00001 -0.00000 0.00001 0.00001 2.26678 R12 2.01071 -0.00000 0.00000 -0.00000 -0.00000 2.01071 A1 1.88283 -0.00001 -0.00000 -0.00007 -0.00007 1.88276 A2 1.88070 0.00001 -0.00001 0.00004 0.00003 1.88073 A3 1.90954 -0.00000 0.00001 -0.00006 -0.00004 1.90949 A4 1.94500 0.00000 -0.00000 0.00002 0.00002 1.94502 A5 1.94427 0.00001 0.00000 0.00009 0.00010 1.94436 A6 1.90017 -0.00001 -0.00000 -0.00002 -0.00003 1.90014 A7 2.05589 0.00011 0.00007 0.00043 0.00051 2.05640 A8 2.13439 -0.00002 -0.00002 0.00002 -0.00001 2.13438 A9 2.00798 0.00009 0.00004 0.00033 0.00037 2.00835 A10 2.14067 -0.00012 -0.00000 -0.00035 -0.00036 2.14031 A11 1.91342 0.00001 -0.00000 0.00004 0.00004 1.91346 A12 1.93427 0.00000 -0.00000 -0.00001 -0.00001 1.93426 A13 1.93322 0.00000 0.00000 0.00003 0.00003 1.93325 A14 1.89332 -0.00001 -0.00000 -0.00006 -0.00006 1.89325 A15 1.89305 -0.00000 -0.00000 0.00003 0.00003 1.89308 A16 1.89561 -0.00000 -0.00000 -0.00003 -0.00003 1.89558 A17 3.16388 0.00002 0.00004 0.00033 0.00036 3.16425 A18 3.15527 0.00000 0.00000 -0.00001 -0.00001 3.15527 A19 3.15049 -0.00000 0.00003 -0.00011 -0.00008 3.15042 A20 3.14629 -0.00000 0.00000 -0.00008 -0.00008 3.14621 D1 3.02671 0.00000 -0.00010 0.00119 0.00109 3.02779 D2 -1.15446 0.00000 -0.00011 0.00119 0.00108 -1.15338 D3 0.90893 -0.00000 -0.00011 0.00115 0.00104 0.90997 D4 3.11456 0.00000 -0.00002 0.00050 0.00048 3.11504 D5 -1.07918 0.00000 -0.00002 0.00044 0.00042 -1.07876 D6 1.02609 -0.00000 -0.00002 0.00041 0.00039 1.02649 D7 1.05340 0.00000 -0.00000 0.00048 0.00048 1.05388 D8 -3.14033 0.00000 -0.00000 0.00042 0.00042 -3.13991 D9 -1.03506 -0.00000 -0.00000 0.00040 0.00039 -1.03467 D10 -1.07260 0.00000 -0.00000 0.00044 0.00043 -1.07216 D11 1.01686 -0.00000 -0.00000 0.00038 0.00037 1.01723 D12 3.12213 -0.00000 -0.00000 0.00035 0.00035 3.12247 D13 2.09439 0.00610 0.00000 0.00000 0.00000 2.09439 D14 -1.06489 0.00328 0.00034 -0.00011 0.00023 -1.06466 D15 3.12256 -0.00303 0.00037 -0.00011 0.00025 3.12281 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004686 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-7.178560D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058905 -0.215756 0.385336 2 8 0 0.146727 1.006698 1.136923 3 6 0 1.178423 1.042729 2.017699 4 8 0 2.073479 1.836190 1.924301 5 6 0 -1.345184 -0.069587 -0.395489 6 1 0 -1.514602 -0.966883 -0.994999 7 1 0 -2.194255 0.062408 0.276904 8 1 0 -1.295210 0.789504 -1.065874 9 1 0 0.799313 -0.346994 -0.279189 10 1 0 -0.104893 -1.063004 1.075162 11 6 0 1.105712 0.066468 3.091342 12 6 0 1.064847 -0.724058 3.992603 13 1 0 1.039535 -1.417714 4.799042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449676 0.000000 3 C 2.404032 1.357004 0.000000 4 O 3.335560 2.240624 1.199762 0.000000 5 C 1.511809 2.394259 3.664603 4.549799 0.000000 6 H 2.142095 3.346659 4.513011 5.408684 1.092362 7 H 2.156120 2.666743 3.919994 4.906504 1.091080 8 H 2.155228 2.641718 3.961238 4.624367 1.090849 9 H 1.093323 2.064879 2.711227 3.353381 2.165490 10 H 1.093528 2.085855 2.639960 3.724469 2.165182 11 C 2.959468 2.371379 1.452957 2.330338 4.264199 12 C 3.812291 3.463144 2.652298 3.442395 5.048953 13 H 4.704474 4.481740 3.716038 4.463302 5.872604 6 7 8 9 10 6 H 0.000000 7 H 1.771752 0.000000 8 H 1.771454 1.772006 0.000000 9 H 2.500169 3.072182 2.509488 0.000000 10 H 2.506409 2.503837 3.071266 1.778911 0.000000 11 C 4.963068 4.337149 4.854860 3.409591 2.608880 12 C 5.620382 5.004667 5.783505 4.296614 3.161430 13 H 6.348053 5.753077 6.687308 5.195438 3.911882 11 12 13 11 C 0.000000 12 C 1.199530 0.000000 13 H 2.263496 1.064022 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4090730 1.7819455 1.3368593 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.2007225406 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.19D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000224 -0.000014 0.000282 Rot= 1.000000 -0.000066 -0.000015 -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) = -344.620473764 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0039 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 6 -0.002342694 -0.001324288 0.002793647 2 8 0.002324782 0.003478623 -0.002867661 3 6 0.002514153 -0.005288508 -0.002728385 4 8 -0.002503832 0.003146616 0.002800524 5 6 0.000006103 0.000001134 0.000001014 6 1 -0.000001275 -0.000000313 0.000000952 7 1 -0.000001142 -0.000000712 0.000000399 8 1 0.000001373 -0.000000040 0.000002695 9 1 0.000000772 -0.000003860 0.000000118 10 1 0.000002223 -0.000003798 0.000000162 11 6 0.000000089 -0.000003238 -0.000002654 12 6 -0.000000077 -0.000002261 -0.000001074 13 1 -0.000000474 0.000000645 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.005288508 RMS 0.001652675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006117646 RMS 0.001106060 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 21 out of 61 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= -6.81D-08 DEPred=-7.18D-08 R= 9.49D-01 Trust test= 9.49D-01 RLast= 2.42D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00255 0.00358 0.02513 0.03939 0.04198 Eigenvalues --- 0.04767 0.05055 0.05643 0.05732 0.06453 Eigenvalues --- 0.08454 0.11526 0.13886 0.15750 0.15817 Eigenvalues --- 0.16380 0.16682 0.18991 0.24868 0.26579 Eigenvalues --- 0.30480 0.32595 0.33984 0.34523 0.34661 Eigenvalues --- 0.34865 0.35247 0.35361 0.38044 0.45908 Eigenvalues --- 0.94233 1.059981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.98838941D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85200 0.14800 Iteration 1 RMS(Cart)= 0.00018270 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73949 0.00000 0.00000 0.00001 0.00001 2.73950 R2 2.85690 -0.00001 0.00000 -0.00002 -0.00002 2.85689 R3 2.06608 0.00000 -0.00000 0.00001 0.00000 2.06608 R4 2.06647 0.00000 0.00000 0.00000 0.00001 2.06647 R5 2.56437 -0.00000 0.00001 -0.00001 -0.00001 2.56436 R6 2.26722 -0.00000 0.00001 -0.00001 -0.00001 2.26721 R7 2.74569 0.00000 -0.00000 0.00001 0.00001 2.74570 R8 2.06427 -0.00000 0.00000 -0.00000 0.00000 2.06427 R9 2.06184 0.00000 -0.00000 0.00000 0.00000 2.06185 R10 2.06141 -0.00000 0.00000 -0.00000 -0.00000 2.06140 R11 2.26678 0.00000 -0.00000 0.00000 0.00000 2.26678 R12 2.01071 -0.00000 0.00000 -0.00000 -0.00000 2.01071 A1 1.88276 -0.00001 0.00001 -0.00004 -0.00003 1.88273 A2 1.88073 0.00000 -0.00000 0.00002 0.00001 1.88074 A3 1.90949 0.00000 0.00001 0.00001 0.00002 1.90951 A4 1.94502 0.00000 -0.00000 0.00002 0.00001 1.94503 A5 1.94436 0.00000 -0.00001 0.00002 0.00001 1.94437 A6 1.90014 -0.00000 0.00000 -0.00003 -0.00003 1.90012 A7 2.05640 -0.00001 -0.00007 0.00004 -0.00003 2.05637 A8 2.13438 -0.00001 0.00000 0.00002 0.00002 2.13440 A9 2.00835 0.00001 -0.00005 0.00003 -0.00002 2.00833 A10 2.14031 -0.00004 0.00005 -0.00004 0.00001 2.14032 A11 1.91346 0.00000 -0.00001 0.00003 0.00002 1.91348 A12 1.93426 0.00000 0.00000 -0.00000 -0.00000 1.93425 A13 1.93325 -0.00000 -0.00001 -0.00002 -0.00002 1.93323 A14 1.89325 -0.00000 0.00001 -0.00002 -0.00001 1.89325 A15 1.89308 0.00000 -0.00000 0.00002 0.00001 1.89309 A16 1.89558 0.00000 0.00000 -0.00001 -0.00000 1.89558 A17 3.16425 -0.00000 -0.00005 0.00002 -0.00004 3.16421 A18 3.15527 -0.00000 0.00000 0.00001 0.00001 3.15528 A19 3.15042 -0.00000 0.00001 -0.00007 -0.00005 3.15036 A20 3.14621 0.00000 0.00001 0.00003 0.00005 3.14625 D1 3.02779 -0.00000 -0.00016 -0.00006 -0.00022 3.02757 D2 -1.15338 -0.00000 -0.00016 -0.00005 -0.00021 -1.15359 D3 0.90997 -0.00000 -0.00015 -0.00007 -0.00023 0.90975 D4 3.11504 0.00000 -0.00007 0.00002 -0.00005 3.11499 D5 -1.07876 0.00000 -0.00006 0.00002 -0.00004 -1.07880 D6 1.02649 -0.00000 -0.00006 -0.00000 -0.00006 1.02643 D7 1.05388 -0.00000 -0.00007 0.00002 -0.00005 1.05383 D8 -3.13991 -0.00000 -0.00006 0.00001 -0.00005 -3.13996 D9 -1.03467 -0.00000 -0.00006 -0.00001 -0.00007 -1.03474 D10 -1.07216 0.00000 -0.00006 0.00003 -0.00004 -1.07220 D11 1.01723 0.00000 -0.00006 0.00002 -0.00003 1.01720 D12 3.12247 -0.00000 -0.00005 0.00000 -0.00005 3.12242 D13 2.09439 0.00612 -0.00000 0.00000 0.00000 2.09440 D14 -1.06466 0.00329 -0.00003 0.00016 0.00013 -1.06453 D15 3.12281 -0.00304 -0.00004 0.00017 0.00014 3.12295 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.141766D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4497 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5118 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.357 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1998 -DE/DX = 0.0 ! ! R7 R(3,11) 1.453 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0908 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1995 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.8742 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.7578 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.4058 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4413 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4039 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8703 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8228 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.291 -DE/DX = 0.0 ! ! A9 A(2,3,11) 115.0701 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.631 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.633 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8247 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.7673 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4755 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4656 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6087 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.2979 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7834 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.5056 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2645 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 173.4798 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -66.0837 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 52.1376 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 178.4784 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.8083 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 58.8133 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.383 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.9037 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -59.2821 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.4304 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.2829 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 178.9045 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 120.0 -DE/DX = 0.0061 ! ! D14 D(1,2,3,11) -61.0005 -DE/DX = 0.0033 ! ! D15 D(2,3,4,11) 178.9239 -DE/DX = -0.003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02674177 RMS(Int)= 0.00903103 Iteration 2 RMS(Cart)= 0.00069176 RMS(Int)= 0.00902339 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00902339 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00902339 Iteration 1 RMS(Cart)= 0.00929176 RMS(Int)= 0.00314687 Iteration 2 RMS(Cart)= 0.00323759 RMS(Int)= 0.00348558 Iteration 3 RMS(Cart)= 0.00112827 RMS(Int)= 0.00374044 Iteration 4 RMS(Cart)= 0.00039322 RMS(Int)= 0.00384206 Iteration 5 RMS(Cart)= 0.00013705 RMS(Int)= 0.00387887 Iteration 6 RMS(Cart)= 0.00004776 RMS(Int)= 0.00389186 Iteration 7 RMS(Cart)= 0.00001665 RMS(Int)= 0.00389641 Iteration 8 RMS(Cart)= 0.00000580 RMS(Int)= 0.00389800 Iteration 9 RMS(Cart)= 0.00000202 RMS(Int)= 0.00389855 Iteration 10 RMS(Cart)= 0.00000070 RMS(Int)= 0.00389874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066411 -0.222610 0.402535 2 8 0 0.160026 1.016538 1.120116 3 6 0 1.182711 1.054512 2.011259 4 8 0 2.041716 1.891009 1.965222 5 6 0 -1.340515 -0.069689 -0.396743 6 1 0 -1.524706 -0.980186 -0.971533 7 1 0 -2.193356 0.101932 0.261871 8 1 0 -1.263119 0.767816 -1.091473 9 1 0 0.795511 -0.393506 -0.248117 10 1 0 -0.139737 -1.047762 1.116443 11 6 0 1.113681 0.063889 3.071929 12 6 0 1.075883 -0.738743 3.962570 13 1 0 1.053302 -1.443200 4.759680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449719 0.000000 3 C 2.404026 1.357005 0.000000 4 O 3.369507 2.240460 1.199891 0.000000 5 C 1.511810 2.394237 3.664556 4.567570 0.000000 6 H 2.142104 3.346673 4.512998 5.439454 1.092389 7 H 2.156156 2.666739 3.919897 4.902860 1.091130 8 H 2.155253 2.641653 3.961216 4.639708 1.090896 9 H 1.093373 2.064976 2.711358 3.416270 2.165538 10 H 1.093580 2.085955 2.639909 3.757065 2.165231 11 C 2.932637 2.372040 1.452969 2.329038 4.251188 12 C 3.774265 3.464008 2.652318 3.440615 5.028938 13 H 4.661364 4.482710 3.716064 4.461268 5.848554 6 7 8 9 10 6 H 0.000000 7 H 1.771823 0.000000 8 H 1.771531 1.772084 0.000000 9 H 2.500187 3.072275 2.509557 0.000000 10 H 2.506462 2.503885 3.071352 1.778979 0.000000 11 C 4.939713 4.339858 4.845473 3.366473 2.575024 12 C 5.582717 5.008975 5.769229 4.234109 3.110251 13 H 6.301374 5.758343 6.670112 5.123119 3.853944 11 12 13 11 C 0.000000 12 C 1.199537 0.000000 13 H 2.263508 1.064027 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851133 1.7935602 1.3365566 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.2793520235 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.21D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.010259 0.027083 -0.007791 Rot= 0.999969 -0.004218 0.000248 -0.006630 Ang= -0.90 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) = -344.621353330 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0039 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 6 -0.002734950 -0.001457442 0.002760530 2 8 0.004850139 0.002095036 -0.003851019 3 6 -0.001403931 -0.000672740 0.001232051 4 8 -0.001772038 0.001513991 0.001007281 5 6 0.000024331 0.000035383 -0.000075835 6 1 -0.000021297 0.000036761 0.000020157 7 1 0.000011319 0.000000447 -0.000017649 8 1 -0.000047855 -0.000022739 0.000007004 9 1 -0.000143753 -0.000030803 -0.000012638 10 1 0.000023334 0.000113707 -0.000220937 11 6 0.001183001 -0.001788757 -0.000863307 12 6 0.000068109 0.000079775 -0.000070303 13 1 -0.000036407 0.000097380 0.000084667 ------------------------------------------------------------------- Cartesian Forces: Max 0.004850139 RMS 0.001394421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004808319 RMS 0.001050736 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00358 0.02513 0.03940 0.04199 Eigenvalues --- 0.04768 0.05057 0.05643 0.05732 0.06453 Eigenvalues --- 0.08452 0.11525 0.13887 0.15748 0.15817 Eigenvalues --- 0.16377 0.16678 0.18989 0.24864 0.26579 Eigenvalues --- 0.30479 0.32595 0.33984 0.34523 0.34661 Eigenvalues --- 0.34865 0.35247 0.35360 0.38044 0.45931 Eigenvalues --- 0.94233 1.059981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.69033988D-04 EMin= 2.55263243D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02116455 RMS(Int)= 0.00022768 Iteration 2 RMS(Cart)= 0.00037954 RMS(Int)= 0.00009038 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009038 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000557 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73957 0.00037 0.00000 0.00009 0.00009 2.73966 R2 2.85691 0.00007 0.00000 -0.00000 -0.00000 2.85691 R3 2.06617 -0.00010 0.00000 -0.00026 -0.00026 2.06591 R4 2.06657 -0.00023 0.00000 -0.00092 -0.00092 2.06564 R5 2.56437 -0.00059 0.00000 -0.00399 -0.00399 2.56037 R6 2.26746 -0.00025 0.00000 0.00035 0.00035 2.26781 R7 2.74571 0.00042 0.00000 0.00129 0.00129 2.74701 R8 2.06432 -0.00004 0.00000 -0.00009 -0.00009 2.06422 R9 2.06194 -0.00002 0.00000 -0.00000 -0.00000 2.06194 R10 2.06149 -0.00003 0.00000 -0.00017 -0.00017 2.06132 R11 2.26680 -0.00011 0.00000 -0.00013 -0.00013 2.26667 R12 2.01072 -0.00000 0.00000 0.00001 0.00001 2.01073 A1 1.88270 -0.00015 0.00000 -0.00126 -0.00126 1.88144 A2 1.88076 0.00011 0.00000 -0.00055 -0.00055 1.88021 A3 1.90952 0.00010 0.00000 0.00156 0.00156 1.91109 A4 1.94503 -0.00006 0.00000 -0.00005 -0.00005 1.94498 A5 1.94438 0.00001 0.00000 0.00068 0.00068 1.94506 A6 1.90012 -0.00001 0.00000 -0.00039 -0.00039 1.89973 A7 2.05633 0.00162 0.00000 0.01075 0.01075 2.06709 A8 2.13393 -0.00112 0.00000 -0.00324 -0.00360 2.13034 A9 2.00921 0.00091 0.00000 0.00616 0.00581 2.01502 A10 2.13806 0.00022 0.00000 -0.00002 -0.00038 2.13769 A11 1.91344 0.00003 0.00000 0.00020 0.00020 1.91364 A12 1.93425 -0.00001 0.00000 -0.00011 -0.00011 1.93415 A13 1.93324 0.00006 0.00000 0.00035 0.00035 1.93359 A14 1.89327 -0.00002 0.00000 -0.00042 -0.00042 1.89285 A15 1.89311 -0.00003 0.00000 0.00022 0.00022 1.89332 A16 1.89558 -0.00003 0.00000 -0.00025 -0.00025 1.89533 A17 3.16421 0.00027 0.00000 0.00525 0.00525 3.16945 A18 3.15528 0.00006 0.00000 0.00010 0.00010 3.15538 A19 3.15036 0.00045 0.00000 0.00364 0.00364 3.15400 A20 3.14625 0.00020 0.00000 0.00070 0.00070 3.14696 D1 3.02757 -0.00001 0.00000 -0.00450 -0.00450 3.02307 D2 -1.15361 -0.00010 0.00000 -0.00557 -0.00557 -1.15918 D3 0.90975 0.00001 0.00000 -0.00549 -0.00549 0.90426 D4 3.11499 0.00000 0.00000 -0.00050 -0.00050 3.11448 D5 -1.07880 -0.00001 0.00000 -0.00097 -0.00097 -1.07977 D6 1.02643 -0.00002 0.00000 -0.00112 -0.00112 1.02531 D7 1.05383 -0.00001 0.00000 0.00097 0.00097 1.05480 D8 -3.13996 -0.00002 0.00000 0.00051 0.00051 -3.13945 D9 -1.03473 -0.00002 0.00000 0.00036 0.00036 -1.03437 D10 -1.07220 0.00004 0.00000 0.00102 0.00102 -1.07118 D11 1.01719 0.00003 0.00000 0.00056 0.00056 1.01775 D12 3.12242 0.00002 0.00000 0.00041 0.00041 3.12283 D13 2.19911 0.00478 0.00000 0.00000 0.00000 2.19911 D14 -1.00844 0.00481 0.00000 0.04836 0.04844 -0.96000 D15 3.07077 0.00005 0.00000 0.05214 0.05207 3.12284 Item Value Threshold Converged? Maximum Force 0.002431 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.051737 0.001800 NO RMS Displacement 0.021266 0.001200 NO Predicted change in Energy=-1.358306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073435 -0.226918 0.411761 2 8 0 0.161023 1.019269 1.114521 3 6 0 1.166228 1.069167 2.021606 4 8 0 2.030374 1.900273 1.969733 5 6 0 -1.336875 -0.067353 -0.402995 6 1 0 -1.527451 -0.982550 -0.968064 7 1 0 -2.194216 0.123701 0.244329 8 1 0 -1.241460 0.760224 -1.107171 9 1 0 0.792927 -0.416733 -0.227414 10 1 0 -0.164298 -1.041866 1.134569 11 6 0 1.111845 0.063980 3.070297 12 6 0 1.089644 -0.745532 3.955125 13 1 0 1.080680 -1.455662 4.747463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449767 0.000000 3 C 2.410022 1.354891 0.000000 4 O 3.373163 2.236521 1.200074 0.000000 5 C 1.511810 2.393178 3.665500 4.565058 0.000000 6 H 2.142209 3.345951 4.517033 5.440537 1.092341 7 H 2.156079 2.665788 3.917295 4.896977 1.091129 8 H 2.155432 2.640072 3.960007 4.633783 1.090804 9 H 1.093233 2.064508 2.721276 3.424507 2.165398 10 H 1.093091 2.086748 2.648320 3.764342 2.165344 11 C 2.925291 2.375227 1.453654 2.329573 4.251734 12 C 3.765254 3.470719 2.652827 3.439047 5.033997 13 H 4.651892 4.491027 3.716500 4.458700 5.856551 6 7 8 9 10 6 H 0.000000 7 H 1.771515 0.000000 8 H 1.771554 1.771851 0.000000 9 H 2.500573 3.072073 2.509568 0.000000 10 H 2.506546 2.504325 3.071353 1.778221 0.000000 11 C 4.936545 4.349679 4.845002 3.347789 2.568751 12 C 5.580606 5.030836 5.773057 4.205922 3.100922 13 H 6.300273 5.787707 6.676768 5.090341 3.843721 11 12 13 11 C 0.000000 12 C 1.199468 0.000000 13 H 2.263441 1.064032 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3886169 1.7940754 1.3357999 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.3042548457 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000881 0.007701 -0.001402 Rot= 0.999996 -0.001334 -0.000059 -0.002356 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) = -344.621488924 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0039 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 6 -0.002556709 -0.001194705 0.002993071 2 8 0.002626433 0.003227604 -0.003108346 3 6 0.002715408 -0.005281434 -0.002789825 4 8 -0.002752471 0.003170748 0.002968240 5 6 -0.000071836 -0.000011403 0.000005082 6 1 0.000019929 0.000003954 -0.000015125 7 1 0.000013015 0.000006476 -0.000006130 8 1 -0.000010692 0.000000429 -0.000025951 9 1 -0.000011806 0.000021042 -0.000000021 10 1 -0.000014612 0.000024511 -0.000008781 11 6 0.000036332 0.000017596 -0.000021503 12 6 0.000000557 0.000020354 0.000010557 13 1 0.000006451 -0.000005172 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281434 RMS 0.001705206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006447086 RMS 0.001165053 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 22 out of 61 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= -1.36D-04 DEPred=-1.36D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 7.5944D-01 2.1988D-01 Trust test= 9.98D-01 RLast= 7.33D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00358 0.02513 0.03947 0.04190 Eigenvalues --- 0.04768 0.05077 0.05641 0.05728 0.06457 Eigenvalues --- 0.08456 0.11520 0.13885 0.15749 0.15816 Eigenvalues --- 0.16378 0.16654 0.18999 0.24855 0.26570 Eigenvalues --- 0.30453 0.32598 0.33984 0.34524 0.34658 Eigenvalues --- 0.34869 0.35248 0.35368 0.38044 0.45904 Eigenvalues --- 0.94262 1.059981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.57819114D-07 EMin= 2.55266296D-03 Quartic linear search produced a step of 0.00531. Iteration 1 RMS(Cart)= 0.00122713 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73966 -0.00001 0.00000 -0.00005 -0.00005 2.73962 R2 2.85691 0.00006 -0.00000 0.00019 0.00019 2.85710 R3 2.06591 -0.00001 -0.00000 -0.00003 -0.00004 2.06588 R4 2.06564 -0.00002 -0.00000 -0.00005 -0.00006 2.06559 R5 2.56037 0.00004 -0.00002 0.00002 0.00000 2.56038 R6 2.26781 0.00009 0.00000 0.00012 0.00012 2.26793 R7 2.74701 -0.00003 0.00001 -0.00015 -0.00014 2.74687 R8 2.06422 0.00000 -0.00000 0.00000 -0.00000 2.06422 R9 2.06194 -0.00001 -0.00000 -0.00003 -0.00003 2.06190 R10 2.06132 0.00002 -0.00000 0.00004 0.00004 2.06136 R11 2.26667 -0.00000 -0.00000 0.00000 -0.00000 2.26667 R12 2.01073 0.00000 0.00000 0.00001 0.00001 2.01073 A1 1.88144 0.00005 -0.00001 0.00012 0.00011 1.88155 A2 1.88021 -0.00002 -0.00000 -0.00002 -0.00002 1.88018 A3 1.91109 -0.00001 0.00001 -0.00007 -0.00006 1.91102 A4 1.94498 -0.00001 -0.00000 -0.00009 -0.00009 1.94489 A5 1.94506 -0.00002 0.00000 -0.00010 -0.00009 1.94497 A6 1.89973 0.00002 -0.00000 0.00016 0.00015 1.89989 A7 2.06709 0.00004 0.00006 0.00005 0.00010 2.06719 A8 2.13034 -0.00004 -0.00002 -0.00008 -0.00010 2.13024 A9 2.01502 0.00011 0.00003 0.00040 0.00043 2.01545 A10 2.13769 -0.00012 -0.00000 -0.00032 -0.00033 2.13736 A11 1.91364 -0.00002 0.00000 -0.00016 -0.00016 1.91347 A12 1.93415 -0.00000 -0.00000 0.00005 0.00005 1.93419 A13 1.93359 0.00003 0.00000 0.00013 0.00013 1.93371 A14 1.89285 0.00002 -0.00000 0.00013 0.00013 1.89298 A15 1.89332 -0.00002 0.00000 -0.00016 -0.00016 1.89317 A16 1.89533 -0.00001 -0.00000 0.00001 0.00001 1.89534 A17 3.16945 0.00004 0.00003 0.00056 0.00059 3.17004 A18 3.15538 0.00001 0.00000 -0.00003 -0.00003 3.15535 A19 3.15400 0.00001 0.00002 0.00027 0.00029 3.15430 A20 3.14696 -0.00001 0.00000 -0.00044 -0.00044 3.14652 D1 3.02307 0.00000 -0.00002 0.00089 0.00086 3.02393 D2 -1.15918 -0.00000 -0.00003 0.00084 0.00081 -1.15837 D3 0.90426 0.00000 -0.00003 0.00098 0.00095 0.90521 D4 3.11448 -0.00001 -0.00000 -0.00002 -0.00003 3.11446 D5 -1.07977 -0.00000 -0.00001 0.00007 0.00006 -1.07970 D6 1.02531 0.00001 -0.00001 0.00020 0.00019 1.02550 D7 1.05480 -0.00001 0.00001 -0.00003 -0.00002 1.05478 D8 -3.13945 0.00000 0.00000 0.00007 0.00007 -3.13938 D9 -1.03437 0.00001 0.00000 0.00020 0.00020 -1.03417 D10 -1.07118 -0.00001 0.00001 -0.00009 -0.00009 -1.07127 D11 1.01775 -0.00000 0.00000 -0.00000 -0.00000 1.01775 D12 3.12283 0.00001 0.00000 0.00013 0.00013 3.12296 D13 2.19911 0.00645 0.00000 0.00000 0.00000 2.19911 D14 -0.96000 0.00345 0.00026 -0.00006 0.00020 -0.95980 D15 3.12284 -0.00321 0.00028 -0.00006 0.00022 3.12306 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004317 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-8.852393D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074066 -0.227064 0.411958 2 8 0 0.160502 1.018983 1.114879 3 6 0 1.165722 1.068815 2.021953 4 8 0 2.029856 1.900025 1.970033 5 6 0 -1.336926 -0.067031 -0.403789 6 1 0 -1.527288 -0.982245 -0.968901 7 1 0 -2.194674 0.124461 0.242839 8 1 0 -1.240724 0.760339 -1.108133 9 1 0 0.792619 -0.417243 -0.226639 10 1 0 -0.165899 -1.041894 1.134733 11 6 0 1.112034 0.063660 3.070610 12 6 0 1.090865 -0.745414 3.955863 13 1 0 1.082965 -1.455391 4.748353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449742 0.000000 3 C 2.410075 1.354892 0.000000 4 O 3.373217 2.236517 1.200139 0.000000 5 C 1.511910 2.393339 3.665736 4.565037 0.000000 6 H 2.142178 3.345997 4.517119 5.440413 1.092340 7 H 2.156189 2.665986 3.917820 4.897192 1.091113 8 H 2.155628 2.640476 3.960250 4.633647 1.090824 9 H 1.093214 2.064458 2.720981 3.424304 2.165409 10 H 1.093062 2.086658 2.648672 3.764831 2.165343 11 C 2.925710 2.375486 1.453581 2.329356 4.252756 12 C 3.766299 3.471291 2.652741 3.438542 5.035965 13 H 4.653152 4.491725 3.716412 4.458081 5.859009 6 7 8 9 10 6 H 0.000000 7 H 1.771586 0.000000 8 H 1.771470 1.771860 0.000000 9 H 2.500430 3.072096 2.509624 0.000000 10 H 2.506435 2.504353 3.071439 1.778280 0.000000 11 C 4.937367 4.351356 4.845897 3.347408 2.569626 12 C 5.582483 5.033686 5.774743 4.205944 3.102600 13 H 6.302721 5.791244 6.678879 5.090441 3.845633 11 12 13 11 C 0.000000 12 C 1.199468 0.000000 13 H 2.263446 1.064035 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3911111 1.7931544 1.3354814 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.2937086507 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000253 -0.000033 0.000279 Rot= 1.000000 -0.000049 -0.000021 -0.000065 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) = -344.621489019 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0039 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 6 -0.002595519 -0.001174235 0.002970530 2 8 0.002616431 0.003240459 -0.003076797 3 6 0.002804841 -0.005205730 -0.002841787 4 8 -0.002814108 0.003133852 0.002964810 5 6 -0.000019070 -0.000006178 0.000007705 6 1 0.000006831 -0.000000739 -0.000006110 7 1 0.000006267 0.000001459 -0.000001486 8 1 -0.000000156 -0.000000596 -0.000005981 9 1 -0.000004039 0.000007256 -0.000001404 10 1 -0.000006169 0.000000845 -0.000002399 11 6 0.000002810 0.000002711 -0.000005842 12 6 0.000002068 0.000000009 -0.000001359 13 1 -0.000000187 0.000000887 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.005205730 RMS 0.001704641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006458870 RMS 0.001166767 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 22 out of 61 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= -9.54D-08 DEPred=-8.85D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.91D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00257 0.00368 0.02554 0.03945 0.04157 Eigenvalues --- 0.04765 0.05086 0.05491 0.05691 0.06468 Eigenvalues --- 0.08385 0.11275 0.13888 0.15490 0.15777 Eigenvalues --- 0.16295 0.16620 0.18892 0.25403 0.25788 Eigenvalues --- 0.30534 0.31926 0.33974 0.34405 0.34632 Eigenvalues --- 0.34714 0.35217 0.35339 0.38045 0.46545 Eigenvalues --- 0.93190 1.059821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.96223442D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78015 0.21985 Iteration 1 RMS(Cart)= 0.00020155 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73962 -0.00001 0.00001 -0.00004 -0.00003 2.73959 R2 2.85710 0.00001 -0.00004 0.00008 0.00003 2.85713 R3 2.06588 -0.00000 0.00001 -0.00002 -0.00001 2.06586 R4 2.06559 -0.00000 0.00001 -0.00002 -0.00001 2.06558 R5 2.56038 -0.00000 -0.00000 -0.00001 -0.00001 2.56036 R6 2.26793 0.00002 -0.00003 0.00005 0.00002 2.26796 R7 2.74687 -0.00001 0.00003 -0.00006 -0.00003 2.74684 R8 2.06422 0.00000 0.00000 0.00001 0.00001 2.06423 R9 2.06190 -0.00001 0.00001 -0.00003 -0.00002 2.06189 R10 2.06136 0.00000 -0.00001 0.00002 0.00001 2.06137 R11 2.26667 -0.00000 0.00000 -0.00000 -0.00000 2.26666 R12 2.01073 -0.00000 -0.00000 0.00000 -0.00000 2.01073 A1 1.88155 0.00001 -0.00002 0.00009 0.00007 1.88161 A2 1.88018 -0.00001 0.00000 -0.00004 -0.00003 1.88015 A3 1.91102 -0.00000 0.00001 0.00002 0.00003 1.91105 A4 1.94489 -0.00000 0.00002 -0.00006 -0.00005 1.94485 A5 1.94497 -0.00001 0.00002 -0.00009 -0.00007 1.94490 A6 1.89989 0.00001 -0.00003 0.00009 0.00005 1.89994 A7 2.06719 -0.00001 -0.00002 -0.00001 -0.00003 2.06716 A8 2.13024 -0.00001 0.00002 -0.00001 0.00001 2.13025 A9 2.01545 0.00002 -0.00009 0.00014 0.00004 2.01550 A10 2.13736 -0.00006 0.00007 -0.00013 -0.00005 2.13731 A11 1.91347 -0.00000 0.00004 -0.00009 -0.00005 1.91342 A12 1.93419 -0.00000 -0.00001 0.00002 0.00001 1.93421 A13 1.93371 0.00000 -0.00003 0.00004 0.00001 1.93373 A14 1.89298 0.00001 -0.00003 0.00011 0.00008 1.89306 A15 1.89317 -0.00000 0.00003 -0.00010 -0.00006 1.89310 A16 1.89534 0.00000 -0.00000 0.00002 0.00001 1.89536 A17 3.17004 0.00000 -0.00013 0.00020 0.00007 3.17011 A18 3.15535 0.00000 0.00001 -0.00002 -0.00001 3.15534 A19 3.15430 -0.00000 -0.00006 -0.00001 -0.00007 3.15423 A20 3.14652 0.00000 0.00010 -0.00006 0.00004 3.14655 D1 3.02393 -0.00000 -0.00019 -0.00018 -0.00037 3.02356 D2 -1.15837 -0.00000 -0.00018 -0.00023 -0.00041 -1.15878 D3 0.90521 0.00000 -0.00021 -0.00014 -0.00035 0.90486 D4 3.11446 -0.00000 0.00001 -0.00014 -0.00014 3.11432 D5 -1.07970 -0.00000 -0.00001 -0.00005 -0.00006 -1.07977 D6 1.02550 0.00000 -0.00004 0.00001 -0.00003 1.02548 D7 1.05478 -0.00000 0.00000 -0.00011 -0.00011 1.05467 D8 -3.13938 0.00000 -0.00001 -0.00002 -0.00004 -3.13942 D9 -1.03417 0.00000 -0.00004 0.00004 -0.00000 -1.03417 D10 -1.07127 -0.00000 0.00002 -0.00012 -0.00010 -1.07137 D11 1.01775 0.00000 0.00000 -0.00003 -0.00003 1.01773 D12 3.12296 0.00000 -0.00003 0.00004 0.00001 3.12297 D13 2.19911 0.00646 -0.00000 0.00000 0.00000 2.19912 D14 -0.95980 0.00345 -0.00004 0.00019 0.00014 -0.95966 D15 3.12306 -0.00321 -0.00005 0.00020 0.00015 3.12321 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.501194D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4497 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5119 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3549 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4536 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0908 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1995 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.8048 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.7267 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.4936 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4343 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4384 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8556 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4413 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.0536 -DE/DX = 0.0 ! ! A9 A(2,3,11) 115.4769 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.4617 -DE/DX = -0.0001 ! ! A11 A(1,5,6) 109.6339 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8211 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.7937 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4597 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4704 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5951 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.6299 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7884 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.7279 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2822 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 173.2584 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -66.3698 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 51.8646 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 178.4453 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.8625 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 58.7571 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.4346 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.8732 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -59.2536 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.3792 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.3129 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 178.9326 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 126.0 -DE/DX = 0.0065 ! ! D14 D(1,2,3,11) -54.9927 -DE/DX = 0.0035 ! ! D15 D(2,3,4,11) 178.9379 -DE/DX = -0.0032 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02658486 RMS(Int)= 0.00901666 Iteration 2 RMS(Cart)= 0.00070843 RMS(Int)= 0.00900887 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00900887 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00900887 Iteration 1 RMS(Cart)= 0.00920919 RMS(Int)= 0.00313168 Iteration 2 RMS(Cart)= 0.00319873 RMS(Int)= 0.00346827 Iteration 3 RMS(Cart)= 0.00111117 RMS(Int)= 0.00372066 Iteration 4 RMS(Cart)= 0.00038601 RMS(Int)= 0.00382094 Iteration 5 RMS(Cart)= 0.00013410 RMS(Int)= 0.00385714 Iteration 6 RMS(Cart)= 0.00004659 RMS(Int)= 0.00386987 Iteration 7 RMS(Cart)= 0.00001618 RMS(Int)= 0.00387432 Iteration 8 RMS(Cart)= 0.00000562 RMS(Int)= 0.00387586 Iteration 9 RMS(Cart)= 0.00000195 RMS(Int)= 0.00387640 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00387659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082448 -0.233147 0.428952 2 8 0 0.174198 1.026925 1.098404 3 6 0 1.169862 1.079055 2.015825 4 8 0 1.994579 1.951126 2.011282 5 6 0 -1.331926 -0.067011 -0.406014 6 1 0 -1.537774 -0.993539 -0.946796 7 1 0 -2.192040 0.163466 0.224617 8 1 0 -1.208001 0.737041 -1.132761 9 1 0 0.786501 -0.462325 -0.193634 10 1 0 -0.201987 -1.024245 1.173770 11 6 0 1.120875 0.060872 3.052059 12 6 0 1.103739 -0.759207 3.927223 13 1 0 1.099406 -1.479011 4.710833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449764 0.000000 3 C 2.410046 1.354889 0.000000 4 O 3.404241 2.236354 1.200286 0.000000 5 C 1.511940 2.393403 3.665749 4.580592 0.000000 6 H 2.142160 3.346037 4.517085 5.467978 1.092370 7 H 2.156254 2.666111 3.917795 4.890366 1.091151 8 H 2.155709 2.640569 3.960404 4.649250 1.090880 9 H 1.093256 2.064496 2.721127 3.485090 2.165435 10 H 1.093106 2.086742 2.648565 3.791986 2.165358 11 C 2.900884 2.376178 1.453574 2.328011 4.241563 12 C 3.731177 3.472251 2.652738 3.436616 5.018818 13 H 4.613400 4.492813 3.716414 4.455866 5.838428 6 7 8 9 10 6 H 0.000000 7 H 1.771703 0.000000 8 H 1.771507 1.771947 0.000000 9 H 2.500339 3.072174 2.509676 0.000000 10 H 2.506406 2.504368 3.071527 1.778386 0.000000 11 C 4.916405 4.356646 4.836692 3.304553 2.540750 12 C 5.548744 5.042100 5.760759 4.143699 3.058867 13 H 6.260924 5.801507 6.662027 5.018502 3.796215 11 12 13 11 C 0.000000 12 C 1.199473 0.000000 13 H 2.263455 1.064040 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3724436 1.8036529 1.3348671 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.3720448828 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.009853 0.025866 -0.007486 Rot= 0.999969 -0.004229 0.000221 -0.006594 Ang= -0.90 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) = -344.622399698 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0039 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 6 -0.002814386 -0.001244563 0.002734470 2 8 0.004995197 0.001808625 -0.003775959 3 6 -0.001454851 -0.000686640 0.001179166 4 8 -0.001858661 0.001473753 0.001036644 5 6 0.000021710 0.000051148 -0.000063458 6 1 -0.000015012 0.000034958 0.000020773 7 1 0.000010876 0.000002331 -0.000022095 8 1 -0.000049722 -0.000021012 0.000003844 9 1 -0.000157667 -0.000067013 -0.000014084 10 1 0.000021562 0.000134826 -0.000219162 11 6 0.001262643 -0.001661309 -0.000906002 12 6 0.000079359 0.000083385 -0.000057299 13 1 -0.000041047 0.000091512 0.000083161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004995197 RMS 0.001390674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004844578 RMS 0.001059116 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00368 0.02555 0.03945 0.04157 Eigenvalues --- 0.04766 0.05087 0.05491 0.05690 0.06468 Eigenvalues --- 0.08383 0.11275 0.13888 0.15490 0.15776 Eigenvalues --- 0.16287 0.16618 0.18901 0.25401 0.25788 Eigenvalues --- 0.30533 0.31927 0.33974 0.34405 0.34632 Eigenvalues --- 0.34714 0.35217 0.35339 0.38045 0.46572 Eigenvalues --- 0.93190 1.059821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.64905281D-04 EMin= 2.56636212D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02445053 RMS(Int)= 0.00025932 Iteration 2 RMS(Cart)= 0.00039070 RMS(Int)= 0.00008971 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008971 Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000568 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73966 0.00037 0.00000 -0.00019 -0.00019 2.73947 R2 2.85715 0.00007 0.00000 0.00038 0.00038 2.85753 R3 2.06595 -0.00010 0.00000 -0.00040 -0.00040 2.06556 R4 2.06567 -0.00025 0.00000 -0.00102 -0.00102 2.06465 R5 2.56037 -0.00060 0.00000 -0.00395 -0.00395 2.55642 R6 2.26821 -0.00021 0.00000 0.00062 0.00062 2.26883 R7 2.74686 0.00037 0.00000 0.00081 0.00081 2.74767 R8 2.06428 -0.00004 0.00000 -0.00003 -0.00003 2.06425 R9 2.06198 -0.00002 0.00000 -0.00019 -0.00019 2.06179 R10 2.06146 -0.00002 0.00000 -0.00004 -0.00004 2.06142 R11 2.26668 -0.00010 0.00000 -0.00013 -0.00013 2.26654 R12 2.01074 -0.00000 0.00000 -0.00000 -0.00000 2.01074 A1 1.88158 -0.00019 0.00000 -0.00074 -0.00074 1.88083 A2 1.88017 0.00016 0.00000 -0.00028 -0.00028 1.87989 A3 1.91107 0.00009 0.00000 0.00145 0.00145 1.91252 A4 1.94485 -0.00006 0.00000 -0.00056 -0.00056 1.94429 A5 1.94490 0.00002 0.00000 -0.00008 -0.00008 1.94482 A6 1.89995 -0.00001 0.00000 0.00024 0.00023 1.90018 A7 2.06713 0.00161 0.00000 0.01018 0.01018 2.07731 A8 2.12977 -0.00114 0.00000 -0.00327 -0.00362 2.12615 A9 2.01639 0.00094 0.00000 0.00622 0.00587 2.02226 A10 2.13505 0.00019 0.00000 -0.00006 -0.00041 2.13464 A11 1.91338 0.00001 0.00000 -0.00044 -0.00044 1.91294 A12 1.93421 -0.00000 0.00000 0.00002 0.00002 1.93422 A13 1.93373 0.00007 0.00000 0.00055 0.00055 1.93428 A14 1.89308 -0.00002 0.00000 0.00032 0.00032 1.89339 A15 1.89312 -0.00003 0.00000 -0.00036 -0.00036 1.89276 A16 1.89536 -0.00003 0.00000 -0.00009 -0.00009 1.89527 A17 3.17011 0.00028 0.00000 0.00589 0.00589 3.17601 A18 3.15534 0.00005 0.00000 -0.00031 -0.00031 3.15503 A19 3.15423 0.00044 0.00000 0.00270 0.00270 3.15692 A20 3.14655 0.00019 0.00000 0.00095 0.00095 3.14750 D1 3.02355 0.00001 0.00000 -0.00081 -0.00081 3.02274 D2 -1.15880 -0.00008 0.00000 -0.00205 -0.00205 -1.16085 D3 0.90487 0.00005 0.00000 -0.00112 -0.00112 0.90375 D4 3.11432 0.00002 0.00000 -0.00071 -0.00071 3.11361 D5 -1.07977 0.00001 0.00000 -0.00059 -0.00059 -1.08036 D6 1.02548 0.00001 0.00000 -0.00033 -0.00033 1.02515 D7 1.05468 -0.00002 0.00000 0.00041 0.00041 1.05508 D8 -3.13942 -0.00003 0.00000 0.00053 0.00053 -3.13889 D9 -1.03417 -0.00003 0.00000 0.00079 0.00079 -1.03338 D10 -1.07137 0.00003 0.00000 0.00056 0.00056 -1.07082 D11 1.01772 0.00002 0.00000 0.00068 0.00068 1.01840 D12 3.12297 0.00001 0.00000 0.00094 0.00094 3.12391 D13 2.30383 0.00484 0.00000 0.00000 0.00000 2.30383 D14 -0.90385 0.00482 0.00000 0.04822 0.04831 -0.85554 D15 3.07101 0.00000 0.00000 0.05173 0.05165 3.12266 Item Value Threshold Converged? Maximum Force 0.002414 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.065641 0.001800 NO RMS Displacement 0.024559 0.001200 NO Predicted change in Energy=-1.337477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092486 -0.237333 0.439763 2 8 0 0.173091 1.028027 1.095395 3 6 0 1.151794 1.091721 2.027137 4 8 0 1.981552 1.959383 2.015319 5 6 0 -1.327922 -0.063828 -0.414735 6 1 0 -1.539513 -0.994362 -0.946316 7 1 0 -2.193069 0.187335 0.200755 8 1 0 -1.182596 0.728525 -1.150280 9 1 0 0.781070 -0.486656 -0.168094 10 1 0 -0.233715 -1.016950 1.192061 11 6 0 1.120360 0.060475 3.051670 12 6 0 1.122278 -0.765746 3.921107 13 1 0 1.134142 -1.490590 4.699977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449663 0.000000 3 C 2.415445 1.352797 0.000000 4 O 3.407282 2.232536 1.200614 0.000000 5 C 1.512141 2.392839 3.667018 4.577244 0.000000 6 H 2.142006 3.345392 4.520651 5.467521 1.092357 7 H 2.156366 2.665681 3.916847 4.884696 1.091050 8 H 2.156261 2.640198 3.959453 4.641968 1.090858 9 H 1.093047 2.064051 2.729056 3.491640 2.165055 10 H 1.092566 2.087287 2.657720 3.800489 2.165069 11 C 2.895124 2.379178 1.454003 2.328417 4.245644 12 C 3.724867 3.478970 2.652957 3.434633 5.029483 13 H 4.607027 4.501119 3.716547 4.452842 5.853007 6 7 8 9 10 6 H 0.000000 7 H 1.771811 0.000000 8 H 1.771251 1.771790 0.000000 9 H 2.499700 3.071777 2.509450 0.000000 10 H 2.505648 2.504407 3.071420 1.777927 0.000000 11 C 4.916451 4.372942 4.838004 3.283496 2.540178 12 C 5.552405 5.073550 5.767518 4.112892 3.057697 13 H 6.267000 5.841983 6.672126 4.983037 3.794844 11 12 13 11 C 0.000000 12 C 1.199403 0.000000 13 H 2.263385 1.064039 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3823380 1.8020547 1.3332721 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.3783772771 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.002204 0.007365 -0.000322 Rot= 0.999996 -0.001494 -0.000246 -0.002584 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) = -344.622534902 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0039 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 6 -0.002788982 -0.000987233 0.002851558 2 8 0.002716242 0.002869886 -0.003129354 3 6 0.003000845 -0.004694626 -0.002755788 4 8 -0.003057303 0.002859910 0.002970361 5 6 0.000097624 0.000041423 -0.000049244 6 1 -0.000037184 0.000009251 0.000036446 7 1 -0.000043889 -0.000007517 0.000001824 8 1 -0.000004402 0.000002802 0.000031762 9 1 0.000019797 -0.000065971 0.000021536 10 1 0.000042639 -0.000003923 0.000023476 11 6 0.000063287 -0.000025309 -0.000029525 12 6 -0.000018810 0.000009101 0.000027405 13 1 0.000010135 -0.000007796 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694626 RMS 0.001658804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006494980 RMS 0.001172891 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 23 out of 61 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= -1.35D-04 DEPred=-1.34D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 7.5944D-01 2.1692D-01 Trust test= 1.01D+00 RLast= 7.23D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00368 0.02555 0.03954 0.04156 Eigenvalues --- 0.04766 0.05029 0.05495 0.05688 0.06463 Eigenvalues --- 0.08385 0.11279 0.13889 0.15481 0.15778 Eigenvalues --- 0.16280 0.16603 0.18924 0.25358 0.25810 Eigenvalues --- 0.30525 0.31922 0.33975 0.34393 0.34635 Eigenvalues --- 0.34710 0.35217 0.35352 0.38045 0.46536 Eigenvalues --- 0.93175 1.059831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.76153369D-07 EMin= 2.56623869D-03 Quartic linear search produced a step of 0.01799. Iteration 1 RMS(Cart)= 0.00411149 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73947 0.00006 -0.00000 0.00026 0.00026 2.73972 R2 2.85753 -0.00002 0.00001 -0.00010 -0.00009 2.85744 R3 2.06556 0.00002 -0.00001 0.00006 0.00005 2.06561 R4 2.06465 0.00001 -0.00002 0.00007 0.00006 2.06471 R5 2.55642 0.00006 -0.00007 0.00020 0.00012 2.55654 R6 2.26883 -0.00008 0.00001 -0.00009 -0.00008 2.26875 R7 2.74767 0.00001 0.00001 0.00001 0.00003 2.74769 R8 2.06425 -0.00002 -0.00000 -0.00005 -0.00005 2.06421 R9 2.06179 0.00003 -0.00000 0.00011 0.00011 2.06190 R10 2.06142 -0.00002 -0.00000 -0.00008 -0.00008 2.06134 R11 2.26654 0.00002 -0.00000 0.00002 0.00002 2.26656 R12 2.01074 0.00001 -0.00000 0.00001 0.00001 2.01075 A1 1.88083 -0.00011 -0.00001 -0.00050 -0.00051 1.88032 A2 1.87989 0.00006 -0.00000 0.00044 0.00043 1.88032 A3 1.91252 -0.00000 0.00003 -0.00034 -0.00032 1.91221 A4 1.94429 0.00004 -0.00001 0.00033 0.00032 1.94461 A5 1.94482 0.00007 -0.00000 0.00043 0.00043 1.94525 A6 1.90018 -0.00005 0.00000 -0.00037 -0.00036 1.89982 A7 2.07731 0.00004 0.00018 -0.00017 0.00001 2.07732 A8 2.12615 -0.00004 -0.00007 -0.00004 -0.00011 2.12604 A9 2.02226 0.00008 0.00011 0.00019 0.00029 2.02255 A10 2.13464 -0.00010 -0.00001 -0.00015 -0.00017 2.13447 A11 1.91294 0.00003 -0.00001 0.00027 0.00026 1.91320 A12 1.93422 0.00002 0.00000 -0.00003 -0.00003 1.93419 A13 1.93428 -0.00001 0.00001 -0.00001 -0.00000 1.93428 A14 1.89339 -0.00004 0.00001 -0.00048 -0.00047 1.89292 A15 1.89276 0.00001 -0.00001 0.00036 0.00036 1.89312 A16 1.89527 -0.00001 -0.00000 -0.00011 -0.00011 1.89516 A17 3.17601 0.00002 0.00011 0.00014 0.00024 3.17625 A18 3.15503 0.00001 -0.00001 0.00018 0.00017 3.15521 A19 3.15692 0.00002 0.00005 0.00061 0.00066 3.15759 A20 3.14750 -0.00002 0.00002 -0.00072 -0.00070 3.14680 D1 3.02274 0.00002 -0.00001 0.00477 0.00476 3.02750 D2 -1.16085 0.00003 -0.00004 0.00513 0.00510 -1.15575 D3 0.90375 0.00000 -0.00002 0.00475 0.00473 0.90848 D4 3.11361 0.00004 -0.00001 0.00146 0.00145 3.11506 D5 -1.08036 0.00002 -0.00001 0.00102 0.00101 -1.07935 D6 1.02515 0.00001 -0.00001 0.00085 0.00084 1.02599 D7 1.05508 0.00001 0.00001 0.00105 0.00105 1.05614 D8 -3.13889 -0.00001 0.00001 0.00060 0.00061 -3.13828 D9 -1.03338 -0.00002 0.00001 0.00043 0.00045 -1.03293 D10 -1.07082 0.00000 0.00001 0.00098 0.00099 -1.06982 D11 1.01840 -0.00002 0.00001 0.00054 0.00055 1.01895 D12 3.12391 -0.00002 0.00002 0.00037 0.00038 3.12429 D13 2.30383 0.00649 0.00000 0.00000 0.00000 2.30383 D14 -0.85554 0.00350 0.00087 0.00010 0.00097 -0.85457 D15 3.12266 -0.00319 0.00093 0.00011 0.00104 3.12370 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.011577 0.001800 NO RMS Displacement 0.004112 0.001200 NO Predicted change in Energy=-3.418412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094707 -0.238165 0.441461 2 8 0 0.170455 1.027487 1.097000 3 6 0 1.150065 1.091959 2.027830 4 8 0 1.978975 1.960360 2.015159 5 6 0 -1.327219 -0.063006 -0.416830 6 1 0 -1.539848 -0.993756 -0.947568 7 1 0 -2.193609 0.190931 0.195871 8 1 0 -1.178029 0.728130 -1.152850 9 1 0 0.780396 -0.489671 -0.163310 10 1 0 -0.239256 -1.016797 1.194191 11 6 0 1.121609 0.060027 3.051778 12 6 0 1.125884 -0.766193 3.921221 13 1 0 1.140269 -1.491306 4.699807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449799 0.000000 3 C 2.415627 1.352862 0.000000 4 O 3.407374 2.232490 1.200572 0.000000 5 C 1.512094 2.392464 3.667048 4.575970 0.000000 6 H 2.142137 3.345268 4.520933 5.466870 1.092332 7 H 2.156345 2.664706 3.917662 4.883763 1.091109 8 H 2.156186 2.640047 3.958423 4.639110 1.090816 9 H 1.093073 2.064504 2.727508 3.490697 2.165261 10 H 1.092596 2.087201 2.659327 3.802368 2.165357 11 C 2.895186 2.379460 1.454016 2.328287 4.247722 12 C 3.725237 3.479419 2.652969 3.434374 5.032979 13 H 4.607498 4.501674 3.716559 4.452500 5.857347 6 7 8 9 10 6 H 0.000000 7 H 1.771536 0.000000 8 H 1.771425 1.771732 0.000000 9 H 2.500539 3.071959 2.509513 0.000000 10 H 2.505833 2.504944 3.071590 1.777740 0.000000 11 C 4.918189 4.377671 4.838759 3.279541 2.542073 12 C 5.555450 5.080684 5.769507 4.108433 3.059919 13 H 6.270839 5.850649 6.674877 4.978221 3.797050 11 12 13 11 C 0.000000 12 C 1.199412 0.000000 13 H 2.263400 1.064045 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3862663 1.8009906 1.3328944 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.3702323061 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001208 0.000609 0.000357 Rot= 1.000000 -0.000240 -0.000142 -0.000440 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) = -344.622535328 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0039 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 6 -0.002752356 -0.000965841 0.002964368 2 8 0.002753548 0.002853338 -0.003107550 3 6 0.003011636 -0.004816015 -0.002866178 4 8 -0.003029701 0.002943328 0.003001249 5 6 0.000016349 0.000004966 0.000001551 6 1 -0.000002767 0.000002339 0.000002758 7 1 -0.000003294 0.000001022 0.000001579 8 1 0.000001530 0.000002051 0.000004432 9 1 -0.000000021 -0.000019814 0.000006911 10 1 0.000003327 -0.000007370 -0.000002861 11 6 0.000002144 0.000004497 -0.000002332 12 6 -0.000000591 -0.000001493 -0.000003804 13 1 0.000000196 -0.000001008 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.004816015 RMS 0.001679483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006530809 RMS 0.001178792 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 23 out of 61 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= -4.26D-07 DEPred=-3.42D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.09D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00225 0.00293 0.02614 0.03930 0.04169 Eigenvalues --- 0.04798 0.05228 0.05476 0.05683 0.06451 Eigenvalues --- 0.08433 0.11253 0.13877 0.15386 0.15783 Eigenvalues --- 0.16271 0.16596 0.19001 0.24341 0.26210 Eigenvalues --- 0.30569 0.31799 0.33974 0.34502 0.34633 Eigenvalues --- 0.34740 0.35220 0.35304 0.38044 0.48163 Eigenvalues --- 0.93517 1.060271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.05405831D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72921 -0.72921 Iteration 1 RMS(Cart)= 0.00302166 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73972 0.00001 0.00019 -0.00009 0.00010 2.73982 R2 2.85744 -0.00001 -0.00006 0.00001 -0.00006 2.85738 R3 2.06561 0.00000 0.00004 -0.00003 0.00001 2.06562 R4 2.06471 0.00000 0.00004 -0.00002 0.00002 2.06473 R5 2.55654 -0.00001 0.00009 -0.00009 -0.00000 2.55654 R6 2.26875 0.00001 -0.00006 0.00005 -0.00001 2.26875 R7 2.74769 -0.00001 0.00002 -0.00003 -0.00001 2.74768 R8 2.06421 -0.00000 -0.00003 0.00002 -0.00002 2.06419 R9 2.06190 0.00000 0.00008 -0.00005 0.00003 2.06193 R10 2.06134 -0.00000 -0.00006 0.00004 -0.00002 2.06132 R11 2.26656 -0.00000 0.00001 -0.00001 0.00000 2.26656 R12 2.01075 0.00000 0.00001 -0.00001 0.00000 2.01076 A1 1.88032 -0.00004 -0.00037 0.00009 -0.00028 1.88004 A2 1.88032 0.00002 0.00031 -0.00005 0.00027 1.88059 A3 1.91221 0.00001 -0.00023 0.00021 -0.00003 1.91218 A4 1.94461 0.00001 0.00023 -0.00017 0.00007 1.94467 A5 1.94525 0.00001 0.00032 -0.00019 0.00013 1.94538 A6 1.89982 -0.00001 -0.00027 0.00012 -0.00015 1.89967 A7 2.07732 -0.00002 0.00001 -0.00015 -0.00014 2.07718 A8 2.12604 0.00001 -0.00008 0.00012 0.00004 2.12608 A9 2.02255 0.00000 0.00021 -0.00020 0.00001 2.02256 A10 2.13447 -0.00005 -0.00012 0.00007 -0.00005 2.13442 A11 1.91320 0.00000 0.00019 -0.00009 0.00010 1.91330 A12 1.93419 -0.00000 -0.00002 -0.00003 -0.00005 1.93414 A13 1.93428 -0.00001 -0.00000 -0.00002 -0.00002 1.93425 A14 1.89292 -0.00000 -0.00035 0.00024 -0.00011 1.89281 A15 1.89312 0.00000 0.00026 -0.00014 0.00012 1.89324 A16 1.89516 0.00000 -0.00008 0.00005 -0.00004 1.89512 A17 3.17625 -0.00001 0.00018 -0.00030 -0.00012 3.17613 A18 3.15521 -0.00000 0.00013 -0.00006 0.00007 3.15527 A19 3.15759 -0.00001 0.00048 -0.00082 -0.00034 3.15725 A20 3.14680 -0.00000 -0.00051 0.00041 -0.00010 3.14671 D1 3.02750 0.00001 0.00347 0.00037 0.00384 3.03134 D2 -1.15575 0.00001 0.00372 0.00020 0.00391 -1.15184 D3 0.90848 0.00001 0.00345 0.00043 0.00388 0.91235 D4 3.11506 0.00000 0.00106 -0.00055 0.00050 3.11557 D5 -1.07935 0.00000 0.00073 -0.00034 0.00040 -1.07895 D6 1.02599 0.00000 0.00061 -0.00031 0.00030 1.02630 D7 1.05614 -0.00000 0.00077 -0.00045 0.00031 1.05645 D8 -3.13828 -0.00000 0.00045 -0.00024 0.00021 -3.13807 D9 -1.03293 -0.00000 0.00033 -0.00021 0.00011 -1.03282 D10 -1.06982 0.00000 0.00072 -0.00035 0.00037 -1.06945 D11 1.01895 0.00000 0.00040 -0.00014 0.00026 1.01921 D12 3.12429 -0.00000 0.00028 -0.00011 0.00017 3.12446 D13 2.30383 0.00653 0.00000 0.00000 0.00000 2.30384 D14 -0.85457 0.00348 0.00071 -0.00031 0.00039 -0.85417 D15 3.12370 -0.00325 0.00076 -0.00034 0.00042 3.12412 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008194 0.001800 NO RMS Displacement 0.003021 0.001200 NO Predicted change in Energy=-8.239358D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096390 -0.238678 0.443093 2 8 0 0.168517 1.027266 1.098285 3 6 0 1.148996 1.092325 2.028156 4 8 0 1.977392 1.961201 2.014714 5 6 0 -1.326649 -0.062528 -0.418166 6 1 0 -1.539589 -0.993453 -0.948454 7 1 0 -2.194042 0.193282 0.192363 8 1 0 -1.174617 0.727740 -1.154521 9 1 0 0.779810 -0.491857 -0.159397 10 1 0 -0.243592 -1.016540 1.196120 11 6 0 1.122473 0.060089 3.051844 12 6 0 1.128376 -0.766636 3.920798 13 1 0 1.144301 -1.492211 4.698926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449850 0.000000 3 C 2.415570 1.352861 0.000000 4 O 3.407349 2.232511 1.200569 0.000000 5 C 1.512063 2.392237 3.667015 4.575049 0.000000 6 H 2.142175 3.345157 4.520970 5.466214 1.092324 7 H 2.156293 2.664190 3.918459 4.883376 1.091125 8 H 2.156133 2.639860 3.957466 4.636878 1.090806 9 H 1.093078 2.064746 2.726044 3.489764 2.165284 10 H 1.092606 2.087234 2.660619 3.803919 2.165426 11 C 2.894904 2.379466 1.454012 2.328251 4.249024 12 C 3.724678 3.479368 2.652971 3.434397 5.034831 13 H 4.606818 4.501615 3.716565 4.452537 5.859541 6 7 8 9 10 6 H 0.000000 7 H 1.771472 0.000000 8 H 1.771489 1.771714 0.000000 9 H 2.500764 3.071961 2.509476 0.000000 10 H 2.505861 2.505085 3.071617 1.777658 0.000000 11 C 4.919239 4.381055 4.838997 3.276299 2.543418 12 C 5.556897 5.085385 5.770252 4.104266 3.060820 13 H 6.272554 5.856153 6.675957 4.973617 3.797652 11 12 13 11 C 0.000000 12 C 1.199413 0.000000 13 H 2.263402 1.064046 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3883395 1.8006147 1.3327556 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.3708409679 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000965 0.000518 0.000255 Rot= 1.000000 -0.000155 -0.000124 -0.000301 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) = -344.622535422 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0039 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 6 -0.002745528 -0.000965631 0.002987950 2 8 0.002769765 0.002848525 -0.003115639 3 6 0.003030620 -0.004844406 -0.002871031 4 8 -0.003036258 0.002961600 0.003004195 5 6 -0.000013600 -0.000002289 0.000011760 6 1 0.000005845 -0.000000322 -0.000005515 7 1 0.000005150 0.000002390 -0.000000893 8 1 0.000001505 -0.000000476 -0.000003255 9 1 -0.000002001 -0.000000361 0.000002263 10 1 -0.000006056 -0.000001532 -0.000004821 11 6 -0.000009979 0.000001996 -0.000001372 12 6 0.000002289 -0.000001168 -0.000004202 13 1 -0.000001752 0.000001675 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.004844406 RMS 0.001685554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006541440 RMS 0.001180672 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 23 out of 61 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= -9.46D-08 DEPred=-8.24D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.84D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00186 0.00276 0.02628 0.04034 0.04168 Eigenvalues --- 0.04770 0.05056 0.05626 0.05670 0.06464 Eigenvalues --- 0.08440 0.11536 0.14067 0.15498 0.15793 Eigenvalues --- 0.16272 0.16524 0.19094 0.24140 0.26202 Eigenvalues --- 0.30504 0.31962 0.33981 0.34574 0.34618 Eigenvalues --- 0.34770 0.35216 0.35263 0.38045 0.48602 Eigenvalues --- 0.93767 1.060661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.96173089D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.30821 -0.30821 0.00000 Iteration 1 RMS(Cart)= 0.00084099 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73982 -0.00000 0.00003 -0.00001 0.00002 2.73984 R2 2.85738 0.00000 -0.00002 0.00002 0.00000 2.85739 R3 2.06562 -0.00000 0.00000 -0.00001 -0.00001 2.06561 R4 2.06473 -0.00000 0.00001 -0.00001 -0.00000 2.06472 R5 2.55654 -0.00001 -0.00000 -0.00000 -0.00001 2.55653 R6 2.26875 0.00001 -0.00000 0.00002 0.00001 2.26876 R7 2.74768 -0.00001 -0.00000 -0.00001 -0.00001 2.74767 R8 2.06419 0.00000 -0.00001 0.00001 0.00000 2.06419 R9 2.06193 -0.00000 0.00001 -0.00002 -0.00001 2.06192 R10 2.06132 0.00000 -0.00001 0.00001 0.00000 2.06133 R11 2.26656 -0.00000 0.00000 -0.00000 -0.00000 2.26656 R12 2.01076 -0.00000 0.00000 -0.00000 -0.00000 2.01075 A1 1.88004 -0.00001 -0.00009 0.00002 -0.00006 1.87998 A2 1.88059 0.00000 0.00008 -0.00002 0.00007 1.88066 A3 1.91218 0.00001 -0.00001 0.00003 0.00002 1.91220 A4 1.94467 0.00000 0.00002 -0.00001 0.00001 1.94469 A5 1.94538 -0.00001 0.00004 -0.00007 -0.00003 1.94535 A6 1.89967 0.00000 -0.00005 0.00004 -0.00000 1.89967 A7 2.07718 -0.00002 -0.00004 -0.00005 -0.00009 2.07709 A8 2.12608 -0.00001 0.00001 0.00000 0.00001 2.12609 A9 2.02256 -0.00000 0.00000 -0.00006 -0.00005 2.02251 A10 2.13442 -0.00004 -0.00001 0.00005 0.00004 2.13446 A11 1.91330 -0.00000 0.00003 -0.00003 -0.00000 1.91330 A12 1.93414 -0.00000 -0.00002 0.00001 -0.00000 1.93413 A13 1.93425 -0.00000 -0.00001 -0.00001 -0.00001 1.93424 A14 1.89281 0.00001 -0.00003 0.00007 0.00004 1.89285 A15 1.89324 -0.00000 0.00004 -0.00005 -0.00002 1.89323 A16 1.89512 0.00000 -0.00001 0.00001 -0.00000 1.89512 A17 3.17613 -0.00000 -0.00004 -0.00001 -0.00005 3.17608 A18 3.15527 -0.00000 0.00002 -0.00003 -0.00001 3.15527 A19 3.15725 -0.00000 -0.00010 0.00005 -0.00006 3.15720 A20 3.14671 0.00000 -0.00003 0.00010 0.00007 3.14678 D1 3.03134 0.00000 0.00118 0.00002 0.00120 3.03255 D2 -1.15184 0.00000 0.00121 0.00002 0.00122 -1.15061 D3 0.91235 0.00001 0.00119 0.00007 0.00127 0.91362 D4 3.11557 -0.00000 0.00016 -0.00013 0.00003 3.11559 D5 -1.07895 0.00000 0.00012 -0.00005 0.00007 -1.07888 D6 1.02630 0.00000 0.00009 -0.00004 0.00006 1.02635 D7 1.05645 -0.00000 0.00010 -0.00012 -0.00003 1.05643 D8 -3.13807 0.00000 0.00006 -0.00005 0.00002 -3.13805 D9 -1.03282 0.00000 0.00003 -0.00003 0.00000 -1.03282 D10 -1.06945 -0.00000 0.00011 -0.00012 -0.00001 -1.06947 D11 1.01921 0.00000 0.00008 -0.00005 0.00003 1.01924 D12 3.12446 0.00000 0.00005 -0.00003 0.00002 3.12448 D13 2.30384 0.00654 0.00000 0.00000 0.00000 2.30384 D14 -0.85417 0.00347 0.00012 -0.00015 -0.00004 -0.85421 D15 3.12412 -0.00327 0.00013 -0.00017 -0.00004 3.12408 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002405 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-1.231850D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096869 -0.238804 0.443591 2 8 0 0.167939 1.027208 1.098713 3 6 0 1.148766 1.092397 2.028204 4 8 0 1.976988 1.961445 2.014520 5 6 0 -1.326502 -0.062403 -0.418513 6 1 0 -1.539400 -0.993357 -0.948768 7 1 0 -2.194198 0.193853 0.191391 8 1 0 -1.173694 0.727660 -1.154930 9 1 0 0.779643 -0.492413 -0.158255 10 1 0 -0.244865 -1.016474 1.196660 11 6 0 1.122767 0.060079 3.051811 12 6 0 1.129079 -0.766771 3.920643 13 1 0 1.145331 -1.492420 4.698693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449860 0.000000 3 C 2.415513 1.352858 0.000000 4 O 3.407315 2.232523 1.200576 0.000000 5 C 1.512064 2.392192 3.667008 4.574785 0.000000 6 H 2.142175 3.345127 4.520949 5.465979 1.092325 7 H 2.156290 2.664096 3.918759 4.883337 1.091122 8 H 2.156125 2.639814 3.957171 4.636210 1.090807 9 H 1.093073 2.064799 2.725524 3.489413 2.165292 10 H 1.092605 2.087255 2.661017 3.804409 2.165404 11 C 2.894764 2.379418 1.454005 2.328274 4.249362 12 C 3.724458 3.479287 2.652964 3.434446 5.035305 13 H 4.606573 4.501520 3.716558 4.452597 5.860095 6 7 8 9 10 6 H 0.000000 7 H 1.771494 0.000000 8 H 1.771481 1.771711 0.000000 9 H 2.500764 3.071961 2.509475 0.000000 10 H 2.505837 2.505066 3.071596 1.777653 0.000000 11 C 4.919502 4.382027 4.839016 3.275287 2.543810 12 C 5.557273 5.086677 5.770401 4.103021 3.061071 13 H 6.273011 5.857623 6.676193 4.972292 3.797817 11 12 13 11 C 0.000000 12 C 1.199412 0.000000 13 H 2.263401 1.064046 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3888363 1.8005475 1.3327312 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.3715984891 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000301 0.000141 0.000075 Rot= 1.000000 -0.000043 -0.000043 -0.000081 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) = -344.622535436 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0039 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 6 -0.002756018 -0.000964481 0.002987424 2 8 0.002775024 0.002845006 -0.003124562 3 6 0.003030542 -0.004829930 -0.002863201 4 8 -0.003042939 0.002948889 0.003004352 5 6 -0.000007066 -0.000001630 0.000004460 6 1 0.000003161 -0.000000352 -0.000002749 7 1 0.000003258 0.000000753 -0.000000484 8 1 0.000000577 -0.000000379 -0.000002306 9 1 -0.000001084 0.000001495 -0.000000213 10 1 -0.000002542 -0.000000399 -0.000001638 11 6 -0.000002779 0.000000747 0.000000173 12 6 0.000000612 -0.000000160 -0.000001490 13 1 -0.000000745 0.000000439 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004829930 RMS 0.001684776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006539186 RMS 0.001180264 Search for a local minimum. Step number 5 out of a maximum of 57 on scan point 23 out of 61 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= -1.34D-08 DEPred=-1.23D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.14D-03 DXMaxT set to 4.52D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00182 0.00275 0.02606 0.04042 0.04163 Eigenvalues --- 0.04771 0.05036 0.05509 0.05667 0.06466 Eigenvalues --- 0.08413 0.11432 0.13951 0.15498 0.15780 Eigenvalues --- 0.16341 0.16493 0.18868 0.24299 0.25874 Eigenvalues --- 0.30532 0.31919 0.33984 0.34420 0.34636 Eigenvalues --- 0.34722 0.35216 0.35333 0.38045 0.46491 Eigenvalues --- 0.93728 1.060161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.60047589D-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: 1.11904 -0.11904 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009484 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73984 -0.00000 0.00000 -0.00001 -0.00001 2.73983 R2 2.85739 0.00000 0.00000 0.00001 0.00001 2.85739 R3 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 R4 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R5 2.55653 -0.00001 -0.00000 -0.00001 -0.00001 2.55652 R6 2.26876 0.00000 0.00000 -0.00000 0.00000 2.26876 R7 2.74767 -0.00000 -0.00000 -0.00000 -0.00000 2.74767 R8 2.06419 0.00000 0.00000 0.00000 0.00000 2.06420 R9 2.06192 -0.00000 -0.00000 -0.00001 -0.00001 2.06191 R10 2.06133 0.00000 0.00000 0.00000 0.00000 2.06133 R11 2.26656 -0.00000 -0.00000 -0.00000 -0.00000 2.26656 R12 2.01075 -0.00000 -0.00000 -0.00000 -0.00000 2.01075 A1 1.87998 0.00000 -0.00001 0.00001 0.00000 1.87998 A2 1.88066 -0.00000 0.00001 -0.00000 0.00001 1.88066 A3 1.91220 0.00000 0.00000 0.00001 0.00001 1.91221 A4 1.94469 -0.00000 0.00000 -0.00001 -0.00001 1.94468 A5 1.94535 -0.00000 -0.00000 -0.00002 -0.00002 1.94532 A6 1.89967 0.00000 -0.00000 0.00001 0.00001 1.89968 A7 2.07709 -0.00000 -0.00001 -0.00001 -0.00002 2.07708 A8 2.12609 -0.00001 0.00000 0.00000 0.00000 2.12610 A9 2.02251 0.00001 -0.00001 -0.00001 -0.00002 2.02249 A10 2.13446 -0.00005 0.00000 0.00001 0.00001 2.13447 A11 1.91330 -0.00000 -0.00000 -0.00001 -0.00001 1.91328 A12 1.93413 -0.00000 -0.00000 -0.00000 -0.00000 1.93413 A13 1.93424 0.00000 -0.00000 0.00000 0.00000 1.93424 A14 1.89285 0.00000 0.00000 0.00003 0.00003 1.89288 A15 1.89323 -0.00000 -0.00000 -0.00002 -0.00002 1.89320 A16 1.89512 0.00000 -0.00000 0.00000 0.00000 1.89512 A17 3.17608 -0.00000 -0.00001 -0.00001 -0.00002 3.17606 A18 3.15527 -0.00000 -0.00000 -0.00000 -0.00001 3.15526 A19 3.15720 -0.00000 -0.00001 -0.00003 -0.00004 3.15716 A20 3.14678 0.00000 0.00001 0.00002 0.00003 3.14681 D1 3.03255 -0.00000 0.00014 -0.00000 0.00014 3.03269 D2 -1.15061 -0.00000 0.00015 -0.00001 0.00013 -1.15048 D3 0.91362 0.00000 0.00015 0.00001 0.00016 0.91378 D4 3.11559 -0.00000 0.00000 -0.00002 -0.00002 3.11557 D5 -1.07888 0.00000 0.00001 0.00000 0.00001 -1.07887 D6 1.02635 0.00000 0.00001 0.00001 0.00001 1.02637 D7 1.05643 -0.00000 -0.00000 -0.00002 -0.00002 1.05640 D8 -3.13805 0.00000 0.00000 0.00001 0.00001 -3.13804 D9 -1.03282 0.00000 0.00000 0.00001 0.00001 -1.03280 D10 -1.06947 -0.00000 -0.00000 -0.00001 -0.00002 -1.06948 D11 1.01924 0.00000 0.00000 0.00001 0.00001 1.01926 D12 3.12448 0.00000 0.00000 0.00002 0.00002 3.12450 D13 2.30384 0.00654 0.00000 0.00000 0.00000 2.30384 D14 -0.85421 0.00347 -0.00000 -0.00001 -0.00002 -0.85423 D15 3.12408 -0.00326 -0.00000 -0.00002 -0.00002 3.12406 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.222039D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4499 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5121 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3529 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2006 -DE/DX = 0.0 ! ! R7 R(3,11) 1.454 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0908 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1994 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.7151 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.7537 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.5609 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4225 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4602 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8429 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0087 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.8162 -DE/DX = 0.0 ! ! A9 A(2,3,11) 115.8812 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.2956 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6238 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8178 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8236 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.452 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4738 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5823 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.976 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7836 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.894 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2972 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 173.7521 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -65.9252 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 52.3467 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 178.5104 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.8156 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 58.8056 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.5287 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.7972 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -59.176 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.2758 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.3982 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.0194 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 132.0001 -DE/DX = 0.0065 ! ! D14 D(1,2,3,11) -48.9426 -DE/DX = 0.0035 ! ! D15 D(2,3,4,11) 178.9966 -DE/DX = -0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02644372 RMS(Int)= 0.00900250 Iteration 2 RMS(Cart)= 0.00072188 RMS(Int)= 0.00899459 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00899459 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00899459 Iteration 1 RMS(Cart)= 0.00913403 RMS(Int)= 0.00311698 Iteration 2 RMS(Cart)= 0.00316295 RMS(Int)= 0.00345153 Iteration 3 RMS(Cart)= 0.00109533 RMS(Int)= 0.00370153 Iteration 4 RMS(Cart)= 0.00037932 RMS(Int)= 0.00380052 Iteration 5 RMS(Cart)= 0.00013136 RMS(Int)= 0.00383614 Iteration 6 RMS(Cart)= 0.00004549 RMS(Int)= 0.00384862 Iteration 7 RMS(Cart)= 0.00001575 RMS(Int)= 0.00385297 Iteration 8 RMS(Cart)= 0.00000546 RMS(Int)= 0.00385447 Iteration 9 RMS(Cart)= 0.00000189 RMS(Int)= 0.00385499 Iteration 10 RMS(Cart)= 0.00000065 RMS(Int)= 0.00385517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106378 -0.244002 0.460448 2 8 0 0.181648 1.033402 1.082914 3 6 0 1.152735 1.101225 2.022391 4 8 0 1.938132 2.008825 2.055888 5 6 0 -1.320936 -0.062427 -0.421746 6 1 0 -1.550298 -1.002704 -0.928205 7 1 0 -2.189306 0.232098 0.169719 8 1 0 -1.139939 0.702424 -1.178195 9 1 0 0.770773 -0.535859 -0.122934 10 1 0 -0.282475 -0.996125 1.233229 11 6 0 1.132664 0.057122 3.034116 12 6 0 1.143885 -0.779711 3.893293 13 1 0 1.164482 -1.514267 4.662842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449890 0.000000 3 C 2.415505 1.352859 0.000000 4 O 3.435211 2.232345 1.200711 0.000000 5 C 1.512080 2.392196 3.667007 4.588058 0.000000 6 H 2.142170 3.345140 4.520943 5.490288 1.092350 7 H 2.156336 2.664101 3.918803 4.873411 1.091166 8 H 2.156182 2.639839 3.957164 4.651935 1.090858 9 H 1.093119 2.064877 2.725501 3.547591 2.165335 10 H 1.092653 2.087339 2.661106 3.825910 2.165442 11 C 2.872223 2.380072 1.454009 2.326984 4.239980 12 C 3.692501 3.480159 2.652974 3.432611 5.020896 13 H 4.570424 4.502495 3.716574 4.450497 5.842789 6 7 8 9 10 6 H 0.000000 7 H 1.771583 0.000000 8 H 1.771539 1.771793 0.000000 9 H 2.500756 3.072047 2.509530 0.000000 10 H 2.505837 2.505113 3.071690 1.777739 0.000000 11 C 4.901174 4.389860 4.829565 3.232577 2.520940 12 C 5.527675 5.098914 5.756089 4.040885 3.026099 13 H 6.236308 5.872465 6.658963 4.900606 3.758244 11 12 13 11 C 0.000000 12 C 1.199417 0.000000 13 H 2.263410 1.064050 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3740972 1.8100201 1.3318922 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.4473533051 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.009345 0.024870 -0.007173 Rot= 0.999969 -0.004281 0.000176 -0.006623 Ang= -0.90 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) = -344.623436021 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0039 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 6 -0.002764929 -0.000989836 0.002602551 2 8 0.004969144 0.001423127 -0.003607284 3 6 -0.001594904 -0.000490944 0.001257401 4 8 -0.001816365 0.001301466 0.000957069 5 6 0.000020687 0.000062306 -0.000052427 6 1 -0.000010301 0.000033687 0.000020890 7 1 0.000012486 0.000003460 -0.000024828 8 1 -0.000048832 -0.000017496 0.000002341 9 1 -0.000171468 -0.000107484 -0.000012412 10 1 0.000025719 0.000146345 -0.000203999 11 6 0.001341115 -0.001528945 -0.000972612 12 6 0.000084710 0.000079522 -0.000047530 13 1 -0.000047061 0.000084791 0.000080838 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969144 RMS 0.001345780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004738841 RMS 0.001028102 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00182 0.00275 0.02606 0.04042 0.04164 Eigenvalues --- 0.04772 0.05035 0.05510 0.05667 0.06466 Eigenvalues --- 0.08411 0.11432 0.13951 0.15498 0.15778 Eigenvalues --- 0.16335 0.16494 0.18876 0.24299 0.25871 Eigenvalues --- 0.30532 0.31920 0.33984 0.34420 0.34636 Eigenvalues --- 0.34722 0.35216 0.35333 0.38045 0.46516 Eigenvalues --- 0.93728 1.060161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.69895172D-04 EMin= 1.82136054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04103125 RMS(Int)= 0.00057266 Iteration 2 RMS(Cart)= 0.00074216 RMS(Int)= 0.00009435 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009435 Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000533 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73990 0.00035 0.00000 0.00040 0.00040 2.74030 R2 2.85742 0.00006 0.00000 0.00012 0.00012 2.85753 R3 2.06570 -0.00010 0.00000 -0.00031 -0.00031 2.06538 R4 2.06482 -0.00025 0.00000 -0.00088 -0.00088 2.06394 R5 2.55653 -0.00060 0.00000 -0.00352 -0.00352 2.55302 R6 2.26902 -0.00018 0.00000 0.00054 0.00054 2.26955 R7 2.74768 0.00031 0.00000 0.00060 0.00060 2.74827 R8 2.06424 -0.00004 0.00000 -0.00013 -0.00013 2.06412 R9 2.06200 -0.00002 0.00000 0.00004 0.00004 2.06204 R10 2.06142 -0.00002 0.00000 -0.00019 -0.00019 2.06123 R11 2.26657 -0.00009 0.00000 -0.00010 -0.00010 2.26647 R12 2.01076 -0.00000 0.00000 0.00002 0.00002 2.01078 A1 1.87994 -0.00022 0.00000 -0.00225 -0.00225 1.87769 A2 1.88068 0.00021 0.00000 0.00156 0.00156 1.88224 A3 1.91223 0.00007 0.00000 0.00060 0.00060 1.91283 A4 1.94468 -0.00007 0.00000 0.00002 0.00002 1.94470 A5 1.94533 0.00004 0.00000 0.00075 0.00075 1.94608 A6 1.89968 -0.00002 0.00000 -0.00064 -0.00064 1.89905 A7 2.07704 0.00151 0.00000 0.00908 0.00908 2.08612 A8 2.12562 -0.00110 0.00000 -0.00323 -0.00360 2.12202 A9 2.02338 0.00091 0.00000 0.00595 0.00558 2.02896 A10 2.13224 0.00019 0.00000 0.00022 -0.00015 2.13209 A11 1.91324 0.00001 0.00000 0.00011 0.00011 1.91335 A12 1.93413 0.00000 0.00000 -0.00016 -0.00016 1.93398 A13 1.93424 0.00006 0.00000 0.00049 0.00049 1.93473 A14 1.89290 -0.00001 0.00000 -0.00063 -0.00063 1.89226 A15 1.89322 -0.00003 0.00000 0.00051 0.00051 1.89373 A16 1.89512 -0.00004 0.00000 -0.00033 -0.00033 1.89479 A17 3.17606 0.00027 0.00000 0.00551 0.00551 3.18157 A18 3.15526 0.00003 0.00000 -0.00019 -0.00019 3.15508 A19 3.15716 0.00042 0.00000 0.00210 0.00210 3.15926 A20 3.14681 0.00018 0.00000 -0.00026 -0.00026 3.14655 D1 3.03268 0.00003 0.00000 0.02100 0.02100 3.05368 D2 -1.15049 -0.00006 0.00000 0.02064 0.02064 -1.12985 D3 0.91379 0.00007 0.00000 0.02111 0.02112 0.93490 D4 3.11557 0.00005 0.00000 0.00300 0.00300 3.11858 D5 -1.07888 0.00004 0.00000 0.00219 0.00219 -1.07668 D6 1.02637 0.00004 0.00000 0.00199 0.00199 1.02836 D7 1.05641 -0.00003 0.00000 0.00247 0.00247 1.05888 D8 -3.13804 -0.00004 0.00000 0.00166 0.00166 -3.13638 D9 -1.03280 -0.00004 0.00000 0.00146 0.00146 -1.03134 D10 -1.06949 0.00002 0.00000 0.00275 0.00275 -1.06674 D11 1.01925 0.00000 0.00000 0.00194 0.00194 1.02119 D12 3.12450 0.00000 0.00000 0.00173 0.00173 3.12623 D13 2.40855 0.00466 0.00000 0.00000 0.00000 2.40855 D14 -0.79868 0.00474 0.00000 0.04958 0.04965 -0.74903 D15 3.07185 0.00010 0.00000 0.05288 0.05281 3.12466 Item Value Threshold Converged? Maximum Force 0.002425 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.111853 0.001800 NO RMS Displacement 0.041113 0.001200 NO Predicted change in Energy=-1.364153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127448 -0.250144 0.479767 2 8 0 0.169049 1.032166 1.088513 3 6 0 1.128634 1.113396 2.036034 4 8 0 1.916287 2.019781 2.057485 5 6 0 -1.313226 -0.056675 -0.438424 6 1 0 -1.551271 -1.000458 -0.934097 7 1 0 -2.190078 0.268120 0.124005 8 1 0 -1.094668 0.690219 -1.202708 9 1 0 0.758420 -0.570661 -0.074360 10 1 0 -0.340319 -0.985143 1.259086 11 6 0 1.138059 0.055856 3.034321 12 6 0 1.177874 -0.787858 3.885814 13 1 0 1.223672 -1.528601 4.648325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450104 0.000000 3 C 2.420527 1.350998 0.000000 4 O 3.437820 2.228706 1.200996 0.000000 5 C 1.512142 2.390450 3.668063 4.579409 0.000000 6 H 2.142254 3.343951 4.524593 5.485924 1.092283 7 H 2.156295 2.660738 3.922269 4.865069 1.091186 8 H 2.156506 2.638864 3.951151 4.632758 1.090755 9 H 1.092954 2.066080 2.725228 3.549057 2.165281 10 H 1.092189 2.087603 2.676815 3.841781 2.165674 11 C 2.867210 2.382924 1.454324 2.327413 4.252226 12 C 3.687026 3.486417 2.653089 3.430871 5.043733 13 H 4.564740 4.510212 3.716618 4.447828 5.871749 6 7 8 9 10 6 H 0.000000 7 H 1.771142 0.000000 8 H 1.771729 1.771513 0.000000 9 H 2.501708 3.071896 2.509367 0.000000 10 H 2.505332 2.506130 3.071857 1.776823 0.000000 11 C 4.908832 4.426228 4.831139 3.193829 2.533918 12 C 5.543011 5.158430 5.765606 3.988244 3.040318 13 H 6.256410 5.945702 6.673263 4.841266 3.772049 11 12 13 11 C 0.000000 12 C 1.199366 0.000000 13 H 2.263369 1.064058 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3969597 1.8053320 1.3290256 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.4349193175 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.007873 0.009508 0.001582 Rot= 0.999988 -0.002406 -0.001008 -0.004218 Ang= -0.57 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) = -344.623573736 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0039 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 6 -0.002670092 -0.000697444 0.002926148 2 8 0.002825455 0.002339311 -0.003062907 3 6 0.003007517 -0.004213488 -0.002712508 4 8 -0.003081189 0.002610972 0.002922556 5 6 -0.000107480 -0.000021298 0.000060853 6 1 0.000033447 -0.000009043 -0.000032151 7 1 0.000038199 0.000011219 -0.000007323 8 1 0.000010140 -0.000007249 -0.000023279 9 1 -0.000024158 0.000007122 0.000002864 10 1 -0.000041351 -0.000011225 0.000007951 11 6 0.000010933 -0.000002013 -0.000065797 12 6 0.000005002 -0.000015927 -0.000019827 13 1 -0.000006422 0.000009064 0.000003420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213488 RMS 0.001585607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006355801 RMS 0.001146984 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 24 out of 61 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= -1.38D-04 DEPred=-1.36D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.24D-02 DXNew= 7.5944D-01 2.4731D-01 Trust test= 1.01D+00 RLast= 8.24D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00275 0.02606 0.04020 0.04154 Eigenvalues --- 0.04765 0.04989 0.05493 0.05667 0.06467 Eigenvalues --- 0.08410 0.11420 0.13947 0.15504 0.15780 Eigenvalues --- 0.16361 0.16513 0.18945 0.24300 0.25966 Eigenvalues --- 0.30583 0.31925 0.33983 0.34438 0.34642 Eigenvalues --- 0.34732 0.35215 0.35346 0.38045 0.46531 Eigenvalues --- 0.93728 1.060151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.73874402D-07 EMin= 1.81879240D-03 Quartic linear search produced a step of 0.01729. Iteration 1 RMS(Cart)= 0.00356934 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74030 -0.00002 0.00001 0.00003 0.00004 2.74034 R2 2.85753 0.00002 0.00000 0.00012 0.00012 2.85765 R3 2.06538 -0.00002 -0.00001 -0.00007 -0.00007 2.06531 R4 2.06394 0.00002 -0.00002 0.00005 0.00004 2.06398 R5 2.55302 -0.00005 -0.00006 0.00008 0.00002 2.55304 R6 2.26955 0.00000 0.00001 -0.00002 -0.00001 2.26954 R7 2.74827 -0.00005 0.00001 -0.00015 -0.00014 2.74813 R8 2.06412 0.00002 -0.00000 0.00004 0.00004 2.06415 R9 2.06204 -0.00003 0.00000 -0.00010 -0.00010 2.06194 R10 2.06123 0.00001 -0.00000 0.00006 0.00005 2.06128 R11 2.26647 -0.00001 -0.00000 -0.00001 -0.00001 2.26647 R12 2.01078 -0.00000 0.00000 -0.00001 -0.00001 2.01077 A1 1.87769 0.00005 -0.00004 0.00014 0.00010 1.87780 A2 1.88224 -0.00001 0.00003 0.00023 0.00026 1.88250 A3 1.91283 -0.00000 0.00001 -0.00005 -0.00004 1.91278 A4 1.94470 -0.00001 0.00000 -0.00008 -0.00008 1.94462 A5 1.94608 -0.00005 0.00001 -0.00038 -0.00036 1.94571 A6 1.89905 0.00002 -0.00001 0.00016 0.00014 1.89919 A7 2.08612 -0.00018 0.00016 -0.00111 -0.00096 2.08517 A8 2.12202 0.00005 -0.00006 0.00025 0.00018 2.12220 A9 2.02896 -0.00007 0.00010 -0.00026 -0.00017 2.02879 A10 2.13209 -0.00002 -0.00000 0.00002 0.00001 2.13210 A11 1.91335 -0.00002 0.00000 -0.00017 -0.00017 1.91318 A12 1.93398 -0.00001 -0.00000 0.00003 0.00003 1.93400 A13 1.93473 -0.00000 0.00001 -0.00003 -0.00002 1.93471 A14 1.89226 0.00003 -0.00001 0.00042 0.00041 1.89267 A15 1.89373 -0.00001 0.00001 -0.00030 -0.00029 1.89344 A16 1.89479 0.00001 -0.00001 0.00005 0.00005 1.89484 A17 3.18157 -0.00002 0.00010 -0.00035 -0.00025 3.18131 A18 3.15508 -0.00000 -0.00000 0.00011 0.00010 3.15518 A19 3.15926 -0.00001 0.00004 -0.00057 -0.00054 3.15873 A20 3.14655 0.00002 -0.00000 0.00033 0.00033 3.14687 D1 3.05368 -0.00001 0.00036 0.00337 0.00373 3.05741 D2 -1.12985 0.00000 0.00036 0.00348 0.00384 -1.12602 D3 0.93490 0.00002 0.00037 0.00377 0.00413 0.93904 D4 3.11858 -0.00001 0.00005 0.00017 0.00023 3.11880 D5 -1.07668 0.00001 0.00004 0.00060 0.00064 -1.07604 D6 1.02836 0.00001 0.00003 0.00067 0.00070 1.02907 D7 1.05888 -0.00002 0.00004 -0.00015 -0.00011 1.05877 D8 -3.13638 -0.00000 0.00003 0.00028 0.00031 -3.13607 D9 -1.03134 0.00000 0.00003 0.00035 0.00037 -1.03096 D10 -1.06674 -0.00001 0.00005 -0.00003 0.00002 -1.06672 D11 1.02119 0.00001 0.00003 0.00040 0.00044 1.02162 D12 3.12623 0.00001 0.00003 0.00047 0.00050 3.12673 D13 2.40855 0.00636 0.00000 0.00000 0.00000 2.40855 D14 -0.74903 0.00343 0.00086 0.00058 0.00144 -0.74758 D15 3.12466 -0.00310 0.00091 0.00062 0.00153 3.12618 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009977 0.001800 NO RMS Displacement 0.003570 0.001200 NO Predicted change in Energy=-3.085472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129209 -0.249797 0.482265 2 8 0 0.167075 1.033180 1.089757 3 6 0 1.127565 1.114419 2.036374 4 8 0 1.915456 2.020604 2.057122 5 6 0 -1.312501 -0.056694 -0.439308 6 1 0 -1.550187 -1.001214 -0.933790 7 1 0 -2.190275 0.270462 0.120204 8 1 0 -1.090999 0.688244 -1.204691 9 1 0 0.757600 -0.572372 -0.069080 10 1 0 -0.345213 -0.983230 1.262225 11 6 0 1.138730 0.055969 3.033568 12 6 0 1.179965 -0.788971 3.883772 13 1 0 1.226978 -1.530601 4.645340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450125 0.000000 3 C 2.419881 1.351009 0.000000 4 O 3.437376 2.228820 1.200989 0.000000 5 C 1.512205 2.390609 3.668028 4.578978 0.000000 6 H 2.142199 3.344023 4.524173 5.485219 1.092303 7 H 2.156328 2.660615 3.923268 4.865355 1.091133 8 H 2.156567 2.639360 3.950716 4.631780 1.090783 9 H 1.092916 2.066258 2.723064 3.547520 2.165250 10 H 1.092209 2.087605 2.677407 3.842591 2.165486 11 C 2.865364 2.382742 1.454248 2.327347 4.252304 12 C 3.684413 3.486073 2.653020 3.430934 5.043574 13 H 4.561897 4.509828 3.716547 4.447914 5.871542 6 7 8 9 10 6 H 0.000000 7 H 1.771376 0.000000 8 H 1.771584 1.771523 0.000000 9 H 2.501502 3.071834 2.509200 0.000000 10 H 2.504949 2.506035 3.071758 1.776900 0.000000 11 C 4.907937 4.428993 4.830560 3.188495 2.533708 12 C 5.541452 5.161915 5.764712 3.981250 3.039147 13 H 6.254566 5.949648 6.672268 4.833661 3.770526 11 12 13 11 C 0.000000 12 C 1.199362 0.000000 13 H 2.263361 1.064055 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3970675 1.8060192 1.3292446 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.4517105486 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001114 0.001265 0.000039 Rot= 1.000000 -0.000207 -0.000159 -0.000277 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) = -344.623574038 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0039 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 6 -0.002793262 -0.000714111 0.002895725 2 8 0.002828028 0.002323118 -0.003048728 3 6 0.003101415 -0.004266311 -0.002798655 4 8 -0.003121308 0.002666960 0.002947485 5 6 -0.000012283 0.000000567 0.000007924 6 1 0.000006103 -0.000002167 -0.000002816 7 1 0.000006603 -0.000000103 -0.000000504 8 1 0.000001742 -0.000000946 -0.000003310 9 1 -0.000004757 0.000003396 0.000002264 10 1 -0.000009844 -0.000001248 -0.000004466 11 6 -0.000004424 -0.000008750 0.000004503 12 6 0.000004021 -0.000002762 -0.000000386 13 1 -0.000002034 0.000002358 0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.004266311 RMS 0.001605943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006390093 RMS 0.001152519 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 24 out of 61 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= -3.02D-07 DEPred=-3.09D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 7.33D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00171 0.00273 0.02596 0.04084 0.04162 Eigenvalues --- 0.04797 0.05003 0.05399 0.05668 0.06474 Eigenvalues --- 0.08415 0.11261 0.13924 0.15440 0.15769 Eigenvalues --- 0.16415 0.17461 0.19641 0.24234 0.25916 Eigenvalues --- 0.30760 0.31963 0.33922 0.34410 0.34657 Eigenvalues --- 0.34743 0.35214 0.35469 0.38045 0.46696 Eigenvalues --- 0.93808 1.060141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.31476036D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42714 -0.42714 Iteration 1 RMS(Cart)= 0.00142380 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74034 -0.00001 0.00002 -0.00006 -0.00005 2.74029 R2 2.85765 -0.00000 0.00005 -0.00005 -0.00000 2.85765 R3 2.06531 -0.00001 -0.00003 0.00001 -0.00002 2.06529 R4 2.06398 -0.00000 0.00002 -0.00001 0.00001 2.06399 R5 2.55304 -0.00000 0.00001 -0.00005 -0.00004 2.55300 R6 2.26954 0.00002 -0.00001 0.00003 0.00002 2.26957 R7 2.74813 0.00001 -0.00006 0.00007 0.00001 2.74814 R8 2.06415 0.00000 0.00002 -0.00001 0.00001 2.06416 R9 2.06194 -0.00001 -0.00004 0.00002 -0.00002 2.06192 R10 2.06128 0.00000 0.00002 -0.00001 0.00001 2.06129 R11 2.26647 0.00000 -0.00000 0.00000 -0.00000 2.26647 R12 2.01077 -0.00000 -0.00000 -0.00000 -0.00000 2.01077 A1 1.87780 0.00001 0.00004 -0.00006 -0.00001 1.87778 A2 1.88250 -0.00000 0.00011 -0.00004 0.00007 1.88257 A3 1.91278 0.00000 -0.00002 0.00006 0.00004 1.91283 A4 1.94462 -0.00000 -0.00003 0.00001 -0.00003 1.94460 A5 1.94571 -0.00001 -0.00016 0.00006 -0.00010 1.94561 A6 1.89919 0.00000 0.00006 -0.00003 0.00003 1.89922 A7 2.08517 0.00004 -0.00041 0.00052 0.00012 2.08528 A8 2.12220 -0.00001 0.00008 -0.00008 -0.00000 2.12219 A9 2.02879 0.00001 -0.00007 0.00005 -0.00003 2.02877 A10 2.13210 -0.00004 0.00001 0.00002 0.00003 2.13213 A11 1.91318 -0.00001 -0.00007 0.00001 -0.00006 1.91312 A12 1.93400 -0.00000 0.00001 -0.00002 -0.00001 1.93399 A13 1.93471 0.00000 -0.00001 0.00001 0.00001 1.93471 A14 1.89267 0.00001 0.00018 -0.00010 0.00007 1.89275 A15 1.89344 -0.00000 -0.00012 0.00009 -0.00003 1.89341 A16 1.89484 0.00000 0.00002 0.00000 0.00002 1.89486 A17 3.18131 0.00001 -0.00011 0.00013 0.00002 3.18134 A18 3.15518 -0.00000 0.00004 -0.00006 -0.00002 3.15516 A19 3.15873 0.00000 -0.00023 0.00017 -0.00006 3.15867 A20 3.14687 0.00000 0.00014 -0.00000 0.00014 3.14701 D1 3.05741 0.00000 0.00159 0.00028 0.00187 3.05928 D2 -1.12602 0.00000 0.00164 0.00023 0.00187 -1.12415 D3 0.93904 0.00001 0.00177 0.00021 0.00197 0.94101 D4 3.11880 -0.00000 0.00010 -0.00004 0.00005 3.11886 D5 -1.07604 -0.00000 0.00027 -0.00017 0.00010 -1.07594 D6 1.02907 0.00000 0.00030 -0.00017 0.00013 1.02920 D7 1.05877 -0.00000 -0.00005 0.00003 -0.00001 1.05876 D8 -3.13607 -0.00000 0.00013 -0.00010 0.00003 -3.13604 D9 -1.03096 0.00000 0.00016 -0.00010 0.00006 -1.03090 D10 -1.06672 0.00000 0.00001 0.00003 0.00004 -1.06668 D11 1.02162 0.00000 0.00019 -0.00010 0.00008 1.02171 D12 3.12673 0.00000 0.00021 -0.00010 0.00011 3.12684 D13 2.40855 0.00639 0.00000 0.00000 0.00000 2.40855 D14 -0.74758 0.00338 0.00062 -0.00051 0.00010 -0.74748 D15 3.12618 -0.00319 0.00065 -0.00055 0.00011 3.12629 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004292 0.001800 NO RMS Displacement 0.001423 0.001200 NO Predicted change in Energy=-2.670394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130101 -0.249981 0.482986 2 8 0 0.166211 1.032972 1.090456 3 6 0 1.127156 1.114477 2.036558 4 8 0 1.914780 2.020921 2.056925 5 6 0 -1.312264 -0.056453 -0.439942 6 1 0 -1.549916 -1.001013 -0.934371 7 1 0 -2.190430 0.271431 0.118503 8 1 0 -1.089459 0.688073 -1.205355 9 1 0 0.757092 -0.573255 -0.067304 10 1 0 -0.347484 -0.983098 1.262869 11 6 0 1.139231 0.055900 3.033614 12 6 0 1.181261 -0.789152 3.883666 13 1 0 1.228908 -1.530823 4.645154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450100 0.000000 3 C 2.419923 1.350987 0.000000 4 O 3.437415 2.228811 1.201002 0.000000 5 C 1.512203 2.390576 3.668092 4.578607 0.000000 6 H 2.142154 3.343967 4.524205 5.484894 1.092306 7 H 2.156311 2.660526 3.923779 4.865280 1.091121 8 H 2.156573 2.639396 3.950342 4.630810 1.090788 9 H 1.092903 2.066280 2.722429 3.547159 2.165220 10 H 1.092215 2.087618 2.678242 3.843501 2.165418 11 C 2.865391 2.382708 1.454253 2.327382 4.253004 12 C 3.684427 3.486042 2.653026 3.430969 5.044612 13 H 4.561918 4.509795 3.716550 4.447947 5.872778 6 7 8 9 10 6 H 0.000000 7 H 1.771417 0.000000 8 H 1.771571 1.771533 0.000000 9 H 2.501413 3.071792 2.509155 0.000000 10 H 2.504801 2.505967 3.071721 1.776912 0.000000 11 C 4.908511 4.430685 4.830689 3.187092 2.534832 12 C 5.542355 5.164262 5.765111 3.979535 3.040272 13 H 6.255690 5.952358 6.672839 4.831853 3.771587 11 12 13 11 C 0.000000 12 C 1.199362 0.000000 13 H 2.263359 1.064053 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3981081 1.8057364 1.3291206 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.4497977311 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000449 0.000204 0.000172 Rot= 1.000000 -0.000074 -0.000066 -0.000133 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) = -344.623574064 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0039 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 6 -0.002796194 -0.000730237 0.002903258 2 8 0.002814153 0.002352910 -0.003061861 3 6 0.003120088 -0.004273281 -0.002796009 4 8 -0.003136670 0.002651254 0.002952982 5 6 0.000000972 0.000003174 -0.000003179 6 1 -0.000000660 -0.000000428 0.000001054 7 1 -0.000001226 -0.000000569 -0.000000261 8 1 -0.000000057 -0.000000483 0.000001006 9 1 0.000000778 -0.000000798 0.000000294 10 1 0.000000812 0.000000741 0.000001081 11 6 -0.000000500 -0.000001529 0.000001282 12 6 -0.000001142 -0.000000033 0.000000387 13 1 -0.000000354 -0.000000721 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.004273281 RMS 0.001609372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006395310 RMS 0.001153447 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 24 out of 61 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= -2.57D-08 DEPred=-2.67D-08 R= 9.61D-01 Trust test= 9.61D-01 RLast= 3.32D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00167 0.00275 0.02608 0.04069 0.04174 Eigenvalues --- 0.04778 0.04982 0.05440 0.05661 0.06477 Eigenvalues --- 0.08420 0.11333 0.13962 0.15400 0.15774 Eigenvalues --- 0.16436 0.17519 0.20319 0.24206 0.25929 Eigenvalues --- 0.30877 0.31996 0.33964 0.34442 0.34670 Eigenvalues --- 0.34750 0.35214 0.35428 0.38047 0.46719 Eigenvalues --- 0.94296 1.060181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.28949425D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99276 0.00501 0.00223 Iteration 1 RMS(Cart)= 0.00005409 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74029 0.00000 0.00000 0.00001 0.00001 2.74030 R2 2.85765 0.00000 -0.00000 0.00000 0.00000 2.85765 R3 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R4 2.06399 0.00000 -0.00000 0.00000 -0.00000 2.06399 R5 2.55300 0.00000 0.00000 0.00001 0.00001 2.55300 R6 2.26957 -0.00001 -0.00000 -0.00001 -0.00001 2.26956 R7 2.74814 0.00000 0.00000 0.00001 0.00001 2.74815 R8 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R9 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R10 2.06129 -0.00000 -0.00000 -0.00000 -0.00000 2.06129 R11 2.26647 0.00000 0.00000 0.00000 0.00000 2.26647 R12 2.01077 0.00000 0.00000 0.00000 0.00000 2.01077 A1 1.87778 0.00000 -0.00000 0.00001 0.00001 1.87779 A2 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88258 A3 1.91283 -0.00000 -0.00000 -0.00002 -0.00002 1.91281 A4 1.94460 0.00000 0.00000 0.00001 0.00001 1.94461 A5 1.94561 0.00000 0.00000 0.00000 0.00000 1.94562 A6 1.89922 -0.00000 -0.00000 -0.00000 -0.00000 1.89922 A7 2.08528 -0.00001 0.00000 -0.00002 -0.00002 2.08526 A8 2.12219 -0.00001 -0.00000 0.00000 0.00000 2.12220 A9 2.02877 0.00001 0.00000 -0.00001 -0.00001 2.02875 A10 2.13213 -0.00004 -0.00000 0.00001 0.00001 2.13214 A11 1.91312 -0.00000 0.00000 -0.00001 -0.00001 1.91311 A12 1.93399 0.00000 0.00000 0.00000 0.00000 1.93400 A13 1.93471 0.00000 0.00000 0.00001 0.00001 1.93472 A14 1.89275 -0.00000 -0.00000 -0.00001 -0.00001 1.89273 A15 1.89341 0.00000 0.00000 0.00001 0.00001 1.89342 A16 1.89486 -0.00000 -0.00000 0.00000 0.00000 1.89487 A17 3.18134 -0.00000 0.00000 -0.00002 -0.00002 3.18131 A18 3.15516 -0.00000 -0.00000 0.00000 0.00000 3.15516 A19 3.15867 0.00000 0.00000 0.00002 0.00002 3.15869 A20 3.14701 -0.00000 -0.00000 -0.00001 -0.00001 3.14700 D1 3.05928 -0.00000 -0.00002 -0.00000 -0.00003 3.05926 D2 -1.12415 0.00000 -0.00002 0.00001 -0.00001 -1.12416 D3 0.94101 -0.00000 -0.00002 -0.00000 -0.00003 0.94098 D4 3.11886 0.00000 -0.00000 0.00004 0.00004 3.11889 D5 -1.07594 0.00000 -0.00000 0.00002 0.00002 -1.07593 D6 1.02920 0.00000 -0.00000 0.00003 0.00003 1.02922 D7 1.05876 0.00000 0.00000 0.00003 0.00003 1.05879 D8 -3.13604 -0.00000 -0.00000 0.00001 0.00001 -3.13603 D9 -1.03090 -0.00000 -0.00000 0.00002 0.00002 -1.03088 D10 -1.06668 0.00000 -0.00000 0.00002 0.00002 -1.06666 D11 1.02171 -0.00000 -0.00000 0.00001 0.00000 1.02171 D12 3.12684 -0.00000 -0.00000 0.00002 0.00001 3.12686 D13 2.40855 0.00640 -0.00000 0.00000 0.00000 2.40856 D14 -0.74748 0.00338 -0.00000 -0.00002 -0.00003 -0.74751 D15 3.12629 -0.00319 -0.00000 -0.00003 -0.00003 3.12626 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.799540D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4501 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5122 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.351 -DE/DX = 0.0 ! ! R6 R(3,4) 1.201 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4543 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0908 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1994 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5891 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.8635 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.5969 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4172 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4754 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8173 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.478 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.5927 -DE/DX = 0.0 ! ! A9 A(2,3,11) 116.2398 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.1621 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6137 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8097 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8509 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4465 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4846 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5677 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.2771 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7773 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.9784 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.3105 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 175.2839 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -64.4088 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 53.9159 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 178.6973 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.647 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 58.9685 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.6624 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.6819 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -59.0663 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.1162 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.5394 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.155 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 138.0 -DE/DX = 0.0064 ! ! D14 D(1,2,3,11) -42.8273 -DE/DX = 0.0034 ! ! D15 D(2,3,4,11) 179.1234 -DE/DX = -0.0032 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02632969 RMS(Int)= 0.00899024 Iteration 2 RMS(Cart)= 0.00073175 RMS(Int)= 0.00898224 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00898224 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00898224 Iteration 1 RMS(Cart)= 0.00907220 RMS(Int)= 0.00310416 Iteration 2 RMS(Cart)= 0.00313319 RMS(Int)= 0.00343695 Iteration 3 RMS(Cart)= 0.00108209 RMS(Int)= 0.00368488 Iteration 4 RMS(Cart)= 0.00037372 RMS(Int)= 0.00378275 Iteration 5 RMS(Cart)= 0.00012907 RMS(Int)= 0.00381786 Iteration 6 RMS(Cart)= 0.00004458 RMS(Int)= 0.00383014 Iteration 7 RMS(Cart)= 0.00001540 RMS(Int)= 0.00383440 Iteration 8 RMS(Cart)= 0.00000532 RMS(Int)= 0.00383587 Iteration 9 RMS(Cart)= 0.00000184 RMS(Int)= 0.00383638 Iteration 10 RMS(Cart)= 0.00000063 RMS(Int)= 0.00383656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140585 -0.253795 0.499392 2 8 0 0.180168 1.037926 1.075127 3 6 0 1.131109 1.121984 2.031073 4 8 0 1.873113 2.064097 2.098725 5 6 0 -1.306096 -0.056944 -0.443815 6 1 0 -1.561168 -1.008802 -0.915078 7 1 0 -2.182642 0.307925 0.093949 8 1 0 -1.055331 0.660284 -1.226517 9 1 0 0.745003 -0.614045 -0.030227 10 1 0 -0.385820 -0.959365 1.296305 11 6 0 1.149902 0.052796 3.016652 12 6 0 1.197413 -0.801201 3.857433 13 1 0 1.249921 -1.550861 4.610740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450137 0.000000 3 C 2.419922 1.350995 0.000000 4 O 3.462003 2.228640 1.201134 0.000000 5 C 1.512219 2.390588 3.668094 4.590283 0.000000 6 H 2.142153 3.343990 4.524203 5.506360 1.092330 7 H 2.156365 2.660542 3.923785 4.853082 1.091170 8 H 2.156632 2.639439 3.950390 4.647979 1.090835 9 H 1.092952 2.066363 2.722468 3.602431 2.165277 10 H 1.092263 2.087686 2.678240 3.858494 2.165477 11 C 2.845339 2.383356 1.454263 2.326146 4.244857 12 C 3.655999 3.486890 2.653041 3.429221 5.032118 13 H 4.529798 4.510737 3.716570 4.445954 5.857776 6 7 8 9 10 6 H 0.000000 7 H 1.771479 0.000000 8 H 1.771642 1.771614 0.000000 9 H 2.501444 3.071897 2.509229 0.000000 10 H 2.504816 2.506043 3.071829 1.776990 0.000000 11 C 4.892382 4.439948 4.820434 3.145170 2.518434 12 C 5.516315 5.178682 5.749551 3.918367 3.015132 13 H 6.223401 5.969839 6.654090 4.761422 3.743127 11 12 13 11 C 0.000000 12 C 1.199367 0.000000 13 H 2.263368 1.064057 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3858098 1.8143193 1.3281553 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.5199732205 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.009052 0.024126 -0.006925 Rot= 0.999969 -0.004340 0.000158 -0.006599 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.624431818 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0039 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 6 -0.002598981 -0.000721004 0.002385857 2 8 0.004793433 0.000992295 -0.003373803 3 6 -0.001810401 -0.000175818 0.001433325 4 8 -0.001650250 0.001054087 0.000802503 5 6 0.000017814 0.000063558 -0.000040556 6 1 -0.000007997 0.000032074 0.000020122 7 1 0.000014831 0.000003452 -0.000028018 8 1 -0.000045356 -0.000014491 0.000001350 9 1 -0.000186562 -0.000141254 -0.000007480 10 1 0.000034639 0.000153636 -0.000169813 11 6 0.001408855 -0.001394360 -0.001059757 12 6 0.000083555 0.000070934 -0.000041790 13 1 -0.000053581 0.000076892 0.000078060 ------------------------------------------------------------------- Cartesian Forces: Max 0.004793433 RMS 0.001274528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004569859 RMS 0.000966035 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00167 0.00275 0.02608 0.04069 0.04174 Eigenvalues --- 0.04779 0.04981 0.05440 0.05661 0.06477 Eigenvalues --- 0.08419 0.11333 0.13962 0.15400 0.15773 Eigenvalues --- 0.16437 0.17518 0.20328 0.24206 0.25929 Eigenvalues --- 0.30877 0.31997 0.33964 0.34442 0.34670 Eigenvalues --- 0.34750 0.35214 0.35428 0.38047 0.46745 Eigenvalues --- 0.94296 1.060181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.77168261D-04 EMin= 1.67178146D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05171036 RMS(Int)= 0.00089397 Iteration 2 RMS(Cart)= 0.00117895 RMS(Int)= 0.00010047 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00010047 Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74036 0.00031 0.00000 0.00047 0.00047 2.74083 R2 2.85768 0.00006 0.00000 0.00038 0.00038 2.85806 R3 2.06538 -0.00010 0.00000 -0.00042 -0.00042 2.06496 R4 2.06408 -0.00023 0.00000 -0.00076 -0.00076 2.06332 R5 2.55301 -0.00059 0.00000 -0.00319 -0.00319 2.54982 R6 2.26981 -0.00015 0.00000 0.00031 0.00031 2.27012 R7 2.74816 0.00024 0.00000 0.00061 0.00061 2.74877 R8 2.06420 -0.00003 0.00000 -0.00006 -0.00006 2.06414 R9 2.06201 -0.00003 0.00000 -0.00006 -0.00006 2.06195 R10 2.06138 -0.00002 0.00000 -0.00023 -0.00023 2.06115 R11 2.26647 -0.00008 0.00000 -0.00009 -0.00009 2.26638 R12 2.01078 -0.00000 0.00000 0.00002 0.00002 2.01080 A1 1.87775 -0.00022 0.00000 -0.00218 -0.00218 1.87557 A2 1.88259 0.00024 0.00000 0.00282 0.00282 1.88541 A3 1.91282 0.00003 0.00000 -0.00028 -0.00028 1.91254 A4 1.94461 -0.00007 0.00000 0.00019 0.00019 1.94480 A5 1.94562 0.00005 0.00000 0.00020 0.00020 1.94582 A6 1.89922 -0.00002 0.00000 -0.00066 -0.00066 1.89856 A7 2.08523 0.00132 0.00000 0.00711 0.00711 2.09234 A8 2.12173 -0.00100 0.00000 -0.00289 -0.00329 2.11844 A9 2.02962 0.00081 0.00000 0.00447 0.00407 2.03369 A10 2.13000 0.00021 0.00000 0.00138 0.00099 2.13098 A11 1.91307 0.00000 0.00000 -0.00049 -0.00049 1.91258 A12 1.93400 0.00001 0.00000 -0.00008 -0.00008 1.93391 A13 1.93473 0.00006 0.00000 0.00073 0.00073 1.93546 A14 1.89275 -0.00001 0.00000 -0.00048 -0.00048 1.89227 A15 1.89343 -0.00002 0.00000 0.00044 0.00044 1.89387 A16 1.89487 -0.00004 0.00000 -0.00013 -0.00013 1.89474 A17 3.18131 0.00023 0.00000 0.00408 0.00408 3.18539 A18 3.15516 0.00002 0.00000 -0.00029 -0.00029 3.15487 A19 3.15869 0.00039 0.00000 0.00164 0.00164 3.16033 A20 3.14700 0.00018 0.00000 -0.00025 -0.00025 3.14675 D1 3.05925 0.00004 0.00000 0.03490 0.03490 3.09416 D2 -1.12417 -0.00004 0.00000 0.03547 0.03547 -1.08870 D3 0.94099 0.00009 0.00000 0.03616 0.03616 0.97715 D4 3.11889 0.00008 0.00000 0.00532 0.00532 3.12421 D5 -1.07593 0.00007 0.00000 0.00435 0.00435 -1.07157 D6 1.02923 0.00006 0.00000 0.00463 0.00463 1.03385 D7 1.05879 -0.00004 0.00000 0.00312 0.00312 1.06191 D8 -3.13603 -0.00005 0.00000 0.00216 0.00216 -3.13387 D9 -1.03088 -0.00006 0.00000 0.00243 0.00243 -1.02845 D10 -1.06666 0.00000 0.00000 0.00369 0.00369 -1.06297 D11 1.02170 -0.00001 0.00000 0.00273 0.00273 1.02444 D12 3.12686 -0.00001 0.00000 0.00300 0.00300 3.12986 D13 2.51327 0.00429 0.00000 0.00000 -0.00000 2.51327 D14 -0.69220 0.00457 0.00000 0.05141 0.05145 -0.64074 D15 3.07403 0.00031 0.00000 0.05448 0.05444 3.12847 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.142152 0.001800 NO RMS Displacement 0.051813 0.001200 NO Predicted change in Energy=-1.402229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169372 -0.258158 0.525522 2 8 0 0.160450 1.037936 1.086754 3 6 0 1.104374 1.134612 2.046072 4 8 0 1.848478 2.076231 2.098778 5 6 0 -1.294934 -0.051425 -0.463311 6 1 0 -1.559846 -1.006936 -0.921495 7 1 0 -2.179407 0.349226 0.034448 8 1 0 -0.997354 0.640301 -1.252373 9 1 0 0.724666 -0.652135 0.036100 10 1 0 -0.461044 -0.940303 1.326624 11 6 0 1.159299 0.050950 3.014824 12 6 0 1.239323 -0.811515 3.844350 13 1 0 1.320353 -1.568783 4.587467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450387 0.000000 3 C 2.423697 1.349308 0.000000 4 O 3.463556 2.225239 1.201297 0.000000 5 C 1.512423 2.389049 3.668838 4.579548 0.000000 6 H 2.141950 3.342751 4.526671 5.499513 1.092297 7 H 2.156458 2.656426 3.930227 4.844364 1.091136 8 H 2.157242 2.640102 3.942251 4.625026 1.090714 9 H 1.092728 2.068467 2.715995 3.600218 2.165421 10 H 1.091861 2.087396 2.696926 3.876801 2.165490 11 C 2.838580 2.385224 1.454586 2.327202 4.258071 12 C 3.647635 3.491242 2.653191 3.428873 5.055308 13 H 4.520665 4.516121 3.716675 4.445066 5.886634 6 7 8 9 10 6 H 0.000000 7 H 1.771118 0.000000 8 H 1.771798 1.771407 0.000000 9 H 2.502372 3.071867 2.509165 0.000000 10 H 2.503168 2.507065 3.071997 1.776063 0.000000 11 C 4.899743 4.485372 4.817412 3.091282 2.541281 12 C 5.530535 5.248846 5.752137 3.846172 3.040851 13 H 6.241785 6.054507 6.659996 4.680814 3.768482 11 12 13 11 C 0.000000 12 C 1.199318 0.000000 13 H 2.263334 1.064069 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4078567 1.8109257 1.3255047 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.5264264259 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.21D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.011558 0.012537 0.002249 Rot= 0.999981 -0.003077 -0.001597 -0.005088 Ang= -0.71 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) = -344.624572209 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0039 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 6 -0.002677528 -0.000431240 0.002717285 2 8 0.002689903 0.001823173 -0.002939392 3 6 0.002922900 -0.003723865 -0.002619033 4 8 -0.002953313 0.002317629 0.002871886 5 6 -0.000014667 -0.000091785 0.000083335 6 1 0.000006586 0.000010427 -0.000034299 7 1 0.000025147 0.000019975 0.000001782 8 1 0.000019705 0.000016410 -0.000013612 9 1 -0.000022301 -0.000000734 0.000000299 10 1 -0.000022664 -0.000035259 0.000019450 11 6 0.000019502 0.000109090 -0.000068171 12 6 0.000005203 -0.000020851 -0.000015084 13 1 0.000001528 0.000007032 -0.000004446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003723865 RMS 0.001481410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006027210 RMS 0.001087489 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 25 out of 61 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= -1.40D-04 DEPred=-1.40D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 7.5944D-01 2.9453D-01 Trust test= 1.00D+00 RLast= 9.82D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00275 0.02609 0.04038 0.04158 Eigenvalues --- 0.04784 0.04969 0.05434 0.05659 0.06480 Eigenvalues --- 0.08421 0.11325 0.13958 0.15399 0.15773 Eigenvalues --- 0.16436 0.17526 0.20364 0.24206 0.25989 Eigenvalues --- 0.30951 0.31997 0.33963 0.34462 0.34671 Eigenvalues --- 0.34760 0.35214 0.35533 0.38047 0.46744 Eigenvalues --- 0.94324 1.060171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.93575969D-07 EMin= 1.67634410D-03 Quartic linear search produced a step of 0.00963. Iteration 1 RMS(Cart)= 0.00307521 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74083 -0.00000 0.00000 0.00004 0.00004 2.74088 R2 2.85806 -0.00006 0.00000 -0.00014 -0.00014 2.85793 R3 2.06496 -0.00002 -0.00000 -0.00005 -0.00006 2.06490 R4 2.06332 0.00004 -0.00001 0.00011 0.00010 2.06342 R5 2.54982 0.00002 -0.00003 0.00010 0.00007 2.54989 R6 2.27012 0.00011 0.00000 0.00011 0.00012 2.27024 R7 2.74877 -0.00013 0.00001 -0.00035 -0.00035 2.74842 R8 2.06414 0.00000 -0.00000 0.00001 0.00001 2.06415 R9 2.06195 -0.00001 -0.00000 -0.00005 -0.00006 2.06189 R10 2.06115 0.00003 -0.00000 0.00009 0.00008 2.06123 R11 2.26638 -0.00000 -0.00000 0.00000 0.00000 2.26638 R12 2.01080 -0.00001 0.00000 -0.00002 -0.00002 2.01078 A1 1.87557 0.00000 -0.00002 -0.00004 -0.00006 1.87551 A2 1.88541 0.00001 0.00003 0.00022 0.00025 1.88566 A3 1.91254 0.00001 -0.00000 0.00011 0.00010 1.91264 A4 1.94480 -0.00001 0.00000 -0.00015 -0.00015 1.94464 A5 1.94582 -0.00001 0.00000 -0.00015 -0.00014 1.94568 A6 1.89856 0.00001 -0.00001 0.00003 0.00002 1.89858 A7 2.09234 -0.00017 0.00007 -0.00088 -0.00081 2.09153 A8 2.11844 0.00012 -0.00003 0.00042 0.00039 2.11882 A9 2.03369 -0.00003 0.00004 0.00006 0.00010 2.03379 A10 2.13098 -0.00012 0.00001 -0.00048 -0.00047 2.13051 A11 1.91258 0.00004 -0.00000 0.00025 0.00025 1.91283 A12 1.93391 -0.00002 -0.00000 -0.00007 -0.00007 1.93384 A13 1.93546 -0.00003 0.00001 -0.00028 -0.00027 1.93519 A14 1.89227 0.00001 -0.00000 0.00036 0.00035 1.89263 A15 1.89387 -0.00001 0.00000 -0.00018 -0.00018 1.89370 A16 1.89474 0.00001 -0.00000 -0.00008 -0.00008 1.89466 A17 3.18539 -0.00001 0.00004 -0.00005 -0.00001 3.18538 A18 3.15487 0.00001 -0.00000 0.00019 0.00018 3.15505 A19 3.16033 -0.00004 0.00002 -0.00118 -0.00116 3.15917 A20 3.14675 0.00000 -0.00000 0.00028 0.00028 3.14702 D1 3.09416 0.00000 0.00034 0.00290 0.00324 3.09739 D2 -1.08870 -0.00000 0.00034 0.00282 0.00316 -1.08554 D3 0.97715 0.00001 0.00035 0.00304 0.00339 0.98053 D4 3.12421 -0.00002 0.00005 -0.00026 -0.00021 3.12400 D5 -1.07157 0.00001 0.00004 0.00031 0.00035 -1.07123 D6 1.03385 -0.00001 0.00004 -0.00002 0.00002 1.03388 D7 1.06191 -0.00002 0.00003 -0.00041 -0.00038 1.06153 D8 -3.13387 0.00001 0.00002 0.00015 0.00017 -3.13370 D9 -1.02845 -0.00001 0.00002 -0.00018 -0.00015 -1.02860 D10 -1.06297 -0.00001 0.00004 -0.00024 -0.00020 -1.06317 D11 1.02444 0.00002 0.00003 0.00033 0.00035 1.02479 D12 3.12986 0.00000 0.00003 -0.00000 0.00003 3.12989 D13 2.51327 0.00603 -0.00000 0.00000 0.00000 2.51327 D14 -0.64074 0.00322 0.00050 0.00049 0.00098 -0.63976 D15 3.12847 -0.00296 0.00052 0.00052 0.00104 3.12951 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.008556 0.001800 NO RMS Displacement 0.003075 0.001200 NO Predicted change in Energy=-2.794097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171133 -0.257962 0.527559 2 8 0 0.158626 1.038656 1.087670 3 6 0 1.103284 1.135234 2.046327 4 8 0 1.847908 2.076538 2.098740 5 6 0 -1.294185 -0.051539 -0.464078 6 1 0 -1.559039 -1.007287 -0.921817 7 1 0 -2.179219 0.350997 0.031092 8 1 0 -0.993850 0.638816 -1.253357 9 1 0 0.723468 -0.653663 0.040628 10 1 0 -0.465451 -0.938742 1.328929 11 6 0 1.159548 0.051275 3.014391 12 6 0 1.241238 -0.812190 3.842715 13 1 0 1.323791 -1.570132 4.584960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450409 0.000000 3 C 2.423178 1.349343 0.000000 4 O 3.463383 2.225564 1.201359 0.000000 5 C 1.512350 2.388956 3.668572 4.579247 0.000000 6 H 2.142070 3.342798 4.526393 5.499184 1.092303 7 H 2.156322 2.656079 3.930779 4.844627 1.091107 8 H 2.157020 2.639788 3.941105 4.623763 1.090758 9 H 1.092699 2.068644 2.714266 3.599192 2.165227 10 H 1.091915 2.087531 2.697585 3.877648 2.165365 11 C 2.837370 2.385167 1.454401 2.326789 4.258066 12 C 3.645849 3.491125 2.653018 3.428446 5.055238 13 H 4.518748 4.516018 3.716489 4.444568 5.886655 6 7 8 9 10 6 H 0.000000 7 H 1.771326 0.000000 8 H 1.771726 1.771370 0.000000 9 H 2.502237 3.071649 2.508800 0.000000 10 H 2.503296 2.506952 3.071823 1.776097 0.000000 11 C 4.899489 4.487457 4.816222 3.087130 2.541955 12 C 5.529953 5.251762 5.750738 3.840454 3.041040 13 H 6.241161 6.058013 6.658592 4.674533 3.768524 11 12 13 11 C 0.000000 12 C 1.199318 0.000000 13 H 2.263321 1.064058 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4089203 1.8113171 1.3256838 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.5410287359 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.21D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000987 0.000867 0.000099 Rot= 1.000000 -0.000154 -0.000121 -0.000214 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) = -344.624572498 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0039 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 6 -0.002730576 -0.000487913 0.002708880 2 8 0.002741980 0.001812431 -0.002882942 3 6 0.003053178 -0.003652423 -0.002650428 4 8 -0.003065779 0.002323745 0.002814603 5 6 0.000007482 -0.000022708 0.000011780 6 1 -0.000002110 0.000010290 -0.000001997 7 1 -0.000004027 0.000005143 -0.000002439 8 1 -0.000000842 0.000007537 -0.000003777 9 1 0.000001119 0.000000914 0.000009840 10 1 0.000004590 -0.000001359 0.000006583 11 6 -0.000007245 0.000006025 -0.000008058 12 6 0.000001314 -0.000000911 -0.000002224 13 1 0.000000916 -0.000000772 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003652423 RMS 0.001489758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006049770 RMS 0.001090531 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 25 out of 61 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= -2.89D-07 DEPred=-2.79D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.14D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00166 0.00272 0.02597 0.04027 0.04152 Eigenvalues --- 0.04783 0.04992 0.05447 0.05582 0.06480 Eigenvalues --- 0.08404 0.11446 0.13957 0.15326 0.15815 Eigenvalues --- 0.16497 0.17893 0.20208 0.24183 0.26140 Eigenvalues --- 0.31239 0.32005 0.33864 0.34465 0.34675 Eigenvalues --- 0.34785 0.35044 0.35214 0.38048 0.46393 Eigenvalues --- 0.93056 1.060071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.21776149D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26821 -0.26821 Iteration 1 RMS(Cart)= 0.00075656 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74088 0.00000 0.00001 0.00002 0.00003 2.74091 R2 2.85793 -0.00000 -0.00004 0.00002 -0.00002 2.85791 R3 2.06490 -0.00000 -0.00001 -0.00000 -0.00002 2.06489 R4 2.06342 0.00000 0.00003 -0.00001 0.00002 2.06344 R5 2.54989 0.00000 0.00002 -0.00002 0.00000 2.54989 R6 2.27024 0.00004 0.00003 0.00002 0.00005 2.27029 R7 2.74842 -0.00001 -0.00009 0.00005 -0.00004 2.74838 R8 2.06415 -0.00001 0.00000 -0.00003 -0.00002 2.06413 R9 2.06189 0.00000 -0.00001 0.00002 0.00001 2.06190 R10 2.06123 0.00001 0.00002 -0.00000 0.00002 2.06126 R11 2.26638 -0.00000 0.00000 -0.00000 -0.00000 2.26638 R12 2.01078 0.00000 -0.00001 0.00001 0.00000 2.01078 A1 1.87551 -0.00000 -0.00002 -0.00002 -0.00004 1.87548 A2 1.88566 -0.00000 0.00007 -0.00006 0.00001 1.88566 A3 1.91264 -0.00000 0.00003 -0.00007 -0.00004 1.91260 A4 1.94464 0.00001 -0.00004 0.00010 0.00006 1.94471 A5 1.94568 0.00001 -0.00004 0.00009 0.00005 1.94572 A6 1.89858 -0.00001 0.00001 -0.00005 -0.00004 1.89854 A7 2.09153 -0.00000 -0.00022 0.00016 -0.00006 2.09147 A8 2.11882 -0.00001 0.00010 -0.00011 -0.00001 2.11881 A9 2.03379 0.00001 0.00003 -0.00005 -0.00002 2.03377 A10 2.13051 -0.00002 -0.00013 0.00016 0.00003 2.13054 A11 1.91283 0.00001 0.00007 0.00001 0.00008 1.91291 A12 1.93384 0.00000 -0.00002 0.00004 0.00002 1.93386 A13 1.93519 -0.00000 -0.00007 0.00004 -0.00003 1.93516 A14 1.89263 -0.00000 0.00010 -0.00009 0.00001 1.89263 A15 1.89370 -0.00000 -0.00005 0.00003 -0.00001 1.89368 A16 1.89466 -0.00000 -0.00002 -0.00004 -0.00006 1.89460 A17 3.18538 0.00000 -0.00000 0.00003 0.00003 3.18540 A18 3.15505 0.00000 0.00005 -0.00004 0.00001 3.15506 A19 3.15917 -0.00000 -0.00031 0.00017 -0.00014 3.15903 A20 3.14702 -0.00000 0.00007 -0.00005 0.00003 3.14705 D1 3.09739 0.00000 0.00087 0.00010 0.00097 3.09836 D2 -1.08554 0.00001 0.00085 0.00018 0.00102 -1.08451 D3 0.98053 -0.00000 0.00091 0.00005 0.00096 0.98149 D4 3.12400 -0.00000 -0.00006 -0.00002 -0.00008 3.12393 D5 -1.07123 0.00000 0.00009 -0.00010 -0.00001 -1.07124 D6 1.03388 -0.00000 0.00001 -0.00010 -0.00009 1.03379 D7 1.06153 0.00000 -0.00010 0.00000 -0.00010 1.06143 D8 -3.13370 0.00000 0.00005 -0.00008 -0.00003 -3.13373 D9 -1.02860 -0.00000 -0.00004 -0.00007 -0.00011 -1.02871 D10 -1.06317 -0.00000 -0.00005 -0.00007 -0.00013 -1.06329 D11 1.02479 0.00000 0.00009 -0.00015 -0.00006 1.02473 D12 3.12989 -0.00000 0.00001 -0.00015 -0.00014 3.12975 D13 2.51327 0.00605 0.00000 0.00000 0.00000 2.51327 D14 -0.63976 0.00319 0.00026 -0.00017 0.00009 -0.63967 D15 3.12951 -0.00302 0.00028 -0.00019 0.00009 3.12960 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002142 0.001800 NO RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-1.705900D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171618 -0.258023 0.528001 2 8 0 0.158157 1.038663 1.087988 3 6 0 1.103068 1.135295 2.046390 4 8 0 1.847657 2.076671 2.098600 5 6 0 -1.294015 -0.051497 -0.464345 6 1 0 -1.558880 -1.007210 -0.922121 7 1 0 -2.179240 0.351407 0.030194 8 1 0 -0.993005 0.638670 -1.253547 9 1 0 0.723174 -0.654117 0.041760 10 1 0 -0.466585 -0.938495 1.329407 11 6 0 1.159716 0.051279 3.014334 12 6 0 1.241819 -0.812306 3.842491 13 1 0 1.324736 -1.570336 4.584607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450425 0.000000 3 C 2.423152 1.349344 0.000000 4 O 3.463387 2.225580 1.201385 0.000000 5 C 1.512342 2.388931 3.668552 4.579070 0.000000 6 H 2.142109 3.342806 4.526406 5.499052 1.092290 7 H 2.156331 2.656063 3.931039 4.844660 1.091112 8 H 2.157000 2.639688 3.940779 4.623213 1.090770 9 H 1.092691 2.068657 2.713827 3.598924 2.165258 10 H 1.091924 2.087520 2.697866 3.877963 2.165399 11 C 2.837247 2.385133 1.454378 2.326810 4.258235 12 C 3.645665 3.491089 2.652995 3.428467 5.055504 13 H 4.518549 4.515986 3.716466 4.444585 5.886989 6 7 8 9 10 6 H 0.000000 7 H 1.771324 0.000000 8 H 1.771716 1.771346 0.000000 9 H 2.502302 3.071680 2.508862 0.000000 10 H 2.503439 2.506988 3.071843 1.776072 0.000000 11 C 4.899678 4.488184 4.816020 3.086154 2.542339 12 C 5.530229 5.252759 5.750598 3.839215 3.041407 13 H 6.241506 6.059176 6.658504 4.673199 3.768869 11 12 13 11 C 0.000000 12 C 1.199318 0.000000 13 H 2.263321 1.064058 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4092074 1.8113033 1.3256714 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.5414944851 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.21D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000258 0.000120 0.000046 Rot= 1.000000 -0.000034 -0.000035 -0.000060 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) = -344.624572516 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0039 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 6 -0.002728901 -0.000488997 0.002725592 2 8 0.002742776 0.001813649 -0.002884361 3 6 0.003072249 -0.003619129 -0.002662974 4 8 -0.003090345 0.002293264 0.002818337 5 6 0.000006021 -0.000004001 0.000003881 6 1 -0.000001413 0.000001747 -0.000000571 7 1 -0.000001238 0.000001475 -0.000000393 8 1 -0.000000948 0.000002016 -0.000000407 9 1 0.000000591 -0.000000438 0.000001297 10 1 0.000001708 0.000000001 0.000000577 11 6 -0.000000755 0.000001844 -0.000000151 12 6 0.000000003 -0.000000551 -0.000000324 13 1 0.000000251 -0.000000879 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003619129 RMS 0.001490373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006052425 RMS 0.001090988 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 25 out of 61 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= -1.79D-08 DEPred=-1.71D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.74D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00166 0.00269 0.02591 0.04001 0.04164 Eigenvalues --- 0.04794 0.04990 0.05412 0.05500 0.06480 Eigenvalues --- 0.08410 0.10847 0.13966 0.15150 0.15704 Eigenvalues --- 0.16478 0.17936 0.20225 0.24149 0.26106 Eigenvalues --- 0.31062 0.32130 0.33854 0.34337 0.34577 Eigenvalues --- 0.34698 0.35110 0.35268 0.38048 0.46931 Eigenvalues --- 0.91931 1.060031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.62832361D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.09273 -0.09273 0.00000 Iteration 1 RMS(Cart)= 0.00006528 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74091 0.00000 0.00000 0.00001 0.00002 2.74092 R2 2.85791 -0.00000 -0.00000 -0.00001 -0.00002 2.85790 R3 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R4 2.06344 0.00000 0.00000 -0.00000 0.00000 2.06344 R5 2.54989 0.00000 0.00000 0.00000 0.00000 2.54989 R6 2.27029 0.00000 0.00000 0.00000 0.00001 2.27029 R7 2.74838 -0.00000 -0.00000 -0.00000 -0.00001 2.74837 R8 2.06413 -0.00000 -0.00000 -0.00000 -0.00000 2.06413 R9 2.06190 0.00000 0.00000 0.00000 0.00000 2.06191 R10 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R11 2.26638 -0.00000 -0.00000 -0.00000 -0.00000 2.26638 R12 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A1 1.87548 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A2 1.88566 -0.00000 0.00000 -0.00001 -0.00001 1.88566 A3 1.91260 -0.00000 -0.00000 -0.00001 -0.00001 1.91259 A4 1.94471 0.00000 0.00001 0.00001 0.00001 1.94472 A5 1.94572 0.00000 0.00000 0.00001 0.00002 1.94574 A6 1.89854 -0.00000 -0.00000 -0.00001 -0.00001 1.89853 A7 2.09147 0.00000 -0.00001 0.00001 0.00000 2.09147 A8 2.11881 -0.00001 -0.00000 -0.00000 -0.00000 2.11881 A9 2.03377 0.00001 -0.00000 0.00000 0.00000 2.03377 A10 2.13054 -0.00003 0.00000 -0.00000 0.00000 2.13055 A11 1.91291 0.00000 0.00001 0.00002 0.00002 1.91293 A12 1.93386 0.00000 0.00000 0.00000 0.00000 1.93386 A13 1.93516 0.00000 -0.00000 0.00000 -0.00000 1.93516 A14 1.89263 -0.00000 0.00000 -0.00001 -0.00001 1.89263 A15 1.89368 -0.00000 -0.00000 0.00000 -0.00000 1.89368 A16 1.89460 -0.00000 -0.00001 -0.00001 -0.00002 1.89459 A17 3.18540 0.00000 0.00000 -0.00001 -0.00000 3.18540 A18 3.15506 0.00000 0.00000 0.00000 0.00000 3.15507 A19 3.15903 -0.00000 -0.00001 -0.00002 -0.00003 3.15899 A20 3.14705 -0.00000 0.00000 -0.00001 -0.00000 3.14705 D1 3.09836 0.00000 0.00009 -0.00000 0.00009 3.09845 D2 -1.08451 0.00000 0.00009 0.00000 0.00010 -1.08442 D3 0.98149 -0.00000 0.00009 -0.00002 0.00007 0.98156 D4 3.12393 -0.00000 -0.00001 -0.00001 -0.00002 3.12391 D5 -1.07124 0.00000 -0.00000 -0.00001 -0.00001 -1.07124 D6 1.03379 -0.00000 -0.00001 -0.00002 -0.00003 1.03376 D7 1.06143 0.00000 -0.00001 -0.00001 -0.00002 1.06141 D8 -3.13373 0.00000 -0.00000 -0.00000 -0.00001 -3.13374 D9 -1.02871 -0.00000 -0.00001 -0.00002 -0.00003 -1.02874 D10 -1.06329 -0.00000 -0.00001 -0.00001 -0.00002 -1.06331 D11 1.02473 0.00000 -0.00001 -0.00001 -0.00001 1.02472 D12 3.12975 -0.00000 -0.00001 -0.00002 -0.00003 3.12972 D13 2.51327 0.00605 0.00000 0.00000 0.00000 2.51328 D14 -0.63967 0.00319 0.00001 -0.00002 -0.00001 -0.63968 D15 3.12960 -0.00302 0.00001 -0.00002 -0.00001 3.12959 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-3.725794D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4504 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3493 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2014 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4544 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0908 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1993 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.457 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.0406 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.5839 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4234 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4818 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.7783 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8325 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.399 -DE/DX = 0.0 ! ! A9 A(2,3,11) 116.5265 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.0711 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6014 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8021 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8764 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.44 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.5001 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5528 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.5102 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7719 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.9988 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.3128 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.523 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -62.1381 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 56.2352 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 178.9878 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.3772 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.2316 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.8153 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.5497 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.9409 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.9222 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.7128 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.3216 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 144.0 -DE/DX = 0.0061 ! ! D14 D(1,2,3,11) -36.6506 -DE/DX = 0.0032 ! ! D15 D(2,3,4,11) 179.3131 -DE/DX = -0.003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02624415 RMS(Int)= 0.00898083 Iteration 2 RMS(Cart)= 0.00073920 RMS(Int)= 0.00897275 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00897275 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00897275 Iteration 1 RMS(Cart)= 0.00902629 RMS(Int)= 0.00309445 Iteration 2 RMS(Cart)= 0.00311105 RMS(Int)= 0.00342590 Iteration 3 RMS(Cart)= 0.00107226 RMS(Int)= 0.00367227 Iteration 4 RMS(Cart)= 0.00036957 RMS(Int)= 0.00376931 Iteration 5 RMS(Cart)= 0.00012738 RMS(Int)= 0.00380404 Iteration 6 RMS(Cart)= 0.00004390 RMS(Int)= 0.00381616 Iteration 7 RMS(Cart)= 0.00001513 RMS(Int)= 0.00382036 Iteration 8 RMS(Cart)= 0.00000522 RMS(Int)= 0.00382180 Iteration 9 RMS(Cart)= 0.00000180 RMS(Int)= 0.00382230 Iteration 10 RMS(Cart)= 0.00000062 RMS(Int)= 0.00382248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183230 -0.260224 0.543937 2 8 0 0.172222 1.042614 1.073199 3 6 0 1.106980 1.141592 2.041277 4 8 0 1.803578 2.115487 2.140978 5 6 0 -1.287172 -0.052690 -0.468701 6 1 0 -1.570381 -1.013594 -0.904134 7 1 0 -2.168168 0.385662 0.002814 8 1 0 -0.958569 0.607983 -1.272081 9 1 0 0.707396 -0.691790 0.080674 10 1 0 -0.505693 -0.910997 1.359363 11 6 0 1.171114 0.048087 2.998018 12 6 0 1.259306 -0.823491 3.817133 13 1 0 1.347602 -1.588642 4.551282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450466 0.000000 3 C 2.423171 1.349349 0.000000 4 O 3.484529 2.225427 1.201524 0.000000 5 C 1.512348 2.388929 3.668551 4.589570 0.000000 6 H 2.142117 3.342829 4.526426 5.517921 1.092312 7 H 2.156377 2.656075 3.931075 4.831025 1.091161 8 H 2.157048 2.639685 3.940758 4.642305 1.090820 9 H 1.092739 2.068738 2.713839 3.650653 2.165309 10 H 1.091973 2.087596 2.697933 3.886291 2.165460 11 C 2.819897 2.385749 1.454380 2.325655 4.251055 12 C 3.621048 3.491886 2.653002 3.426852 5.044508 13 H 4.490763 4.516867 3.716477 4.442753 5.873791 6 7 8 9 10 6 H 0.000000 7 H 1.771390 0.000000 8 H 1.771782 1.771416 0.000000 9 H 2.502334 3.071780 2.508943 0.000000 10 H 2.503498 2.507064 3.071953 1.776143 0.000000 11 C 4.885668 4.498445 4.804455 3.045218 2.533124 12 C 5.507597 5.268648 5.733078 3.779296 3.027129 13 H 6.213443 6.078411 6.637406 4.604405 3.752633 11 12 13 11 C 0.000000 12 C 1.199323 0.000000 13 H 2.263329 1.064062 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3987588 1.8189620 1.3246688 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.6041838005 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.008767 0.023585 -0.006672 Rot= 0.999969 -0.004421 0.000136 -0.006581 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.625358218 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0039 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 6 -0.002326943 -0.000461464 0.002091341 2 8 0.004490169 0.000549766 -0.003087700 3 6 -0.002097328 0.000198016 0.001690590 4 8 -0.001368238 0.000769199 0.000583227 5 6 0.000007876 0.000053038 -0.000024571 6 1 -0.000006598 0.000031181 0.000015868 7 1 0.000018391 0.000001460 -0.000030087 8 1 -0.000040475 -0.000011929 0.000000363 9 1 -0.000201085 -0.000160420 -0.000000621 10 1 0.000045748 0.000160023 -0.000119869 11 6 0.001460620 -0.001257701 -0.001154511 12 6 0.000077800 0.000060268 -0.000039793 13 1 -0.000059938 0.000068562 0.000075763 ------------------------------------------------------------------- Cartesian Forces: Max 0.004490169 RMS 0.001190653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004310269 RMS 0.000878546 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00165 0.00269 0.02591 0.04002 0.04164 Eigenvalues --- 0.04794 0.04988 0.05412 0.05501 0.06480 Eigenvalues --- 0.08409 0.10847 0.13966 0.15150 0.15704 Eigenvalues --- 0.16478 0.17932 0.20235 0.24149 0.26108 Eigenvalues --- 0.31062 0.32130 0.33854 0.34337 0.34577 Eigenvalues --- 0.34698 0.35110 0.35267 0.38048 0.46957 Eigenvalues --- 0.91930 1.060031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.76941717D-04 EMin= 1.65482750D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05462058 RMS(Int)= 0.00099694 Iteration 2 RMS(Cart)= 0.00133353 RMS(Int)= 0.00010182 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00010182 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74098 0.00026 0.00000 0.00084 0.00084 2.74183 R2 2.85792 0.00005 0.00000 -0.00025 -0.00025 2.85768 R3 2.06498 -0.00010 0.00000 -0.00042 -0.00042 2.06456 R4 2.06353 -0.00020 0.00000 -0.00062 -0.00062 2.06291 R5 2.54990 -0.00056 0.00000 -0.00276 -0.00276 2.54714 R6 2.27055 -0.00012 0.00000 0.00036 0.00036 2.27091 R7 2.74838 0.00018 0.00000 0.00010 0.00010 2.74848 R8 2.06417 -0.00003 0.00000 -0.00006 -0.00006 2.06411 R9 2.06200 -0.00003 0.00000 -0.00002 -0.00002 2.06197 R10 2.06135 -0.00002 0.00000 -0.00008 -0.00008 2.06127 R11 2.26639 -0.00007 0.00000 -0.00009 -0.00009 2.26630 R12 2.01079 -0.00000 0.00000 0.00000 0.00000 2.01079 A1 1.87543 -0.00019 0.00000 -0.00214 -0.00214 1.87329 A2 1.88568 0.00026 0.00000 0.00323 0.00323 1.88891 A3 1.91260 -0.00002 0.00000 -0.00087 -0.00087 1.91173 A4 1.94472 -0.00008 0.00000 0.00038 0.00038 1.94510 A5 1.94575 0.00007 0.00000 0.00055 0.00054 1.94630 A6 1.89853 -0.00003 0.00000 -0.00107 -0.00107 1.89746 A7 2.09144 0.00110 0.00000 0.00606 0.00606 2.09750 A8 2.11837 -0.00086 0.00000 -0.00245 -0.00285 2.11552 A9 2.03460 0.00064 0.00000 0.00364 0.00324 2.03784 A10 2.12854 0.00025 0.00000 0.00164 0.00124 2.12978 A11 1.91289 0.00000 0.00000 0.00020 0.00020 1.91309 A12 1.93387 0.00001 0.00000 -0.00007 -0.00007 1.93379 A13 1.93517 0.00005 0.00000 0.00058 0.00058 1.93575 A14 1.89265 -0.00001 0.00000 -0.00040 -0.00040 1.89225 A15 1.89370 -0.00002 0.00000 0.00031 0.00031 1.89401 A16 1.89459 -0.00003 0.00000 -0.00065 -0.00065 1.89394 A17 3.18540 0.00019 0.00000 0.00320 0.00320 3.18860 A18 3.15507 0.00001 0.00000 -0.00023 -0.00023 3.15483 A19 3.15899 0.00036 0.00000 -0.00035 -0.00035 3.15864 A20 3.14705 0.00017 0.00000 -0.00048 -0.00048 3.14657 D1 3.09845 0.00004 0.00000 0.03828 0.03828 3.13673 D2 -1.08443 -0.00001 0.00000 0.03932 0.03932 -1.04510 D3 0.98157 0.00009 0.00000 0.03943 0.03943 1.02100 D4 3.12391 0.00010 0.00000 0.00498 0.00498 3.12889 D5 -1.07125 0.00009 0.00000 0.00457 0.00457 -1.06668 D6 1.03376 0.00009 0.00000 0.00409 0.00409 1.03785 D7 1.06141 -0.00006 0.00000 0.00216 0.00216 1.06357 D8 -3.13374 -0.00006 0.00000 0.00174 0.00174 -3.13200 D9 -1.02873 -0.00006 0.00000 0.00127 0.00127 -1.02746 D10 -1.06332 -0.00001 0.00000 0.00287 0.00287 -1.06045 D11 1.02471 -0.00002 0.00000 0.00246 0.00246 1.02717 D12 3.12972 -0.00002 0.00000 0.00199 0.00199 3.13170 D13 2.61799 0.00375 0.00000 0.00000 0.00000 2.61799 D14 -0.58455 0.00431 0.00000 0.05182 0.05185 -0.53270 D15 3.07734 0.00060 0.00000 0.05469 0.05467 3.13201 Item Value Threshold Converged? Maximum Force 0.002471 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.151565 0.001800 NO RMS Displacement 0.054730 0.001200 NO Predicted change in Energy=-1.401058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215500 -0.262530 0.571789 2 8 0 0.150582 1.043635 1.086637 3 6 0 1.079859 1.153439 2.056785 4 8 0 1.780120 2.126399 2.141068 5 6 0 -1.273653 -0.048952 -0.487218 6 1 0 -1.568142 -1.011779 -0.910672 7 1 0 -2.158873 0.425152 -0.060348 8 1 0 -0.896599 0.582892 -1.292451 9 1 0 0.679939 -0.728218 0.153558 10 1 0 -0.585898 -0.885849 1.387856 11 6 0 1.181031 0.046674 2.994979 12 6 0 1.302338 -0.833827 3.800130 13 1 0 1.419782 -1.607036 4.521645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450913 0.000000 3 C 2.426547 1.347887 0.000000 4 O 3.485988 2.222521 1.201716 0.000000 5 C 1.512217 2.387302 3.668339 4.578817 0.000000 6 H 2.142127 3.341853 4.528341 5.511092 1.092279 7 H 2.156201 2.651731 3.937262 4.822462 1.091149 8 H 2.157319 2.639873 3.930558 4.619122 1.090778 9 H 1.092517 2.071308 2.706075 3.648210 2.165299 10 H 1.091644 2.087113 2.716782 3.903717 2.165481 11 C 2.813850 2.386949 1.454432 2.326656 4.261492 12 C 3.612810 3.494918 2.652918 3.426908 5.062916 13 H 4.481429 4.520642 3.716357 4.442469 5.896688 6 7 8 9 10 6 H 0.000000 7 H 1.771097 0.000000 8 H 1.771920 1.770959 0.000000 9 H 2.503369 3.071623 2.509068 0.000000 10 H 2.502777 2.508041 3.072097 1.775016 0.000000 11 C 4.892074 4.542381 4.794385 2.987512 2.564075 12 C 5.519328 5.335569 5.725102 3.700814 3.063855 13 H 6.228330 6.158833 6.630620 4.516623 3.789920 11 12 13 11 C 0.000000 12 C 1.199277 0.000000 13 H 2.263287 1.064063 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4160782 1.8172250 1.3227381 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.6245950966 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.012563 0.013372 0.002341 Rot= 0.999980 -0.003217 -0.001769 -0.005145 Ang= -0.72 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) = -344.625498710 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0039 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 6 -0.002238754 -0.000185934 0.002518407 2 8 0.002464409 0.001196312 -0.002657933 3 6 0.002786794 -0.002851293 -0.002424514 4 8 -0.002819160 0.001861085 0.002615144 5 6 -0.000186490 0.000028628 -0.000038435 6 1 0.000028517 -0.000005423 -0.000005215 7 1 0.000021203 -0.000008931 0.000002464 8 1 0.000034864 -0.000024378 0.000006662 9 1 -0.000033878 0.000016297 0.000008101 10 1 -0.000059314 -0.000012018 0.000056291 11 6 0.000008312 0.000000328 -0.000074863 12 6 -0.000001460 -0.000021074 -0.000012922 13 1 -0.000005044 0.000006402 0.000006813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851293 RMS 0.001301259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005479984 RMS 0.000989673 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 26 out of 61 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= -1.40D-04 DEPred=-1.40D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 7.5944D-01 3.0636D-01 Trust test= 1.00D+00 RLast= 1.02D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00269 0.02591 0.03998 0.04163 Eigenvalues --- 0.04786 0.04912 0.05405 0.05493 0.06476 Eigenvalues --- 0.08407 0.10838 0.13963 0.15150 0.15702 Eigenvalues --- 0.16479 0.17931 0.20293 0.24152 0.26198 Eigenvalues --- 0.31199 0.32142 0.33873 0.34347 0.34577 Eigenvalues --- 0.34701 0.35170 0.35336 0.38048 0.46970 Eigenvalues --- 0.91940 1.060031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.56028990D-07 EMin= 1.66243049D-03 Quartic linear search produced a step of 0.01120. Iteration 1 RMS(Cart)= 0.00284370 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74183 -0.00012 0.00001 -0.00021 -0.00021 2.74162 R2 2.85768 0.00009 -0.00000 0.00034 0.00034 2.85802 R3 2.06456 -0.00004 -0.00000 -0.00012 -0.00013 2.06443 R4 2.06291 0.00007 -0.00001 0.00018 0.00017 2.06308 R5 2.54714 -0.00002 -0.00003 0.00016 0.00013 2.54727 R6 2.27091 0.00005 0.00000 0.00003 0.00003 2.27095 R7 2.74848 -0.00004 0.00000 -0.00007 -0.00007 2.74841 R8 2.06411 -0.00000 -0.00000 -0.00000 -0.00000 2.06411 R9 2.06197 -0.00002 -0.00000 -0.00008 -0.00008 2.06189 R10 2.06127 -0.00001 -0.00000 0.00001 0.00001 2.06128 R11 2.26630 0.00001 -0.00000 0.00001 0.00001 2.26631 R12 2.01079 -0.00000 0.00000 0.00000 0.00000 2.01079 A1 1.87329 0.00005 -0.00002 0.00022 0.00019 1.87348 A2 1.88891 -0.00000 0.00004 0.00030 0.00033 1.88924 A3 1.91173 -0.00003 -0.00001 -0.00024 -0.00025 1.91148 A4 1.94510 -0.00000 0.00000 0.00001 0.00002 1.94512 A5 1.94630 -0.00004 0.00001 -0.00046 -0.00046 1.94584 A6 1.89746 0.00003 -0.00001 0.00019 0.00018 1.89764 A7 2.09750 -0.00033 0.00007 -0.00136 -0.00129 2.09621 A8 2.11552 0.00016 -0.00003 0.00046 0.00043 2.11595 A9 2.03784 -0.00015 0.00004 -0.00042 -0.00039 2.03746 A10 2.12978 -0.00003 0.00001 -0.00004 -0.00003 2.12976 A11 1.91309 -0.00002 0.00000 -0.00025 -0.00024 1.91285 A12 1.93379 0.00000 -0.00000 0.00011 0.00011 1.93391 A13 1.93575 -0.00004 0.00001 -0.00023 -0.00022 1.93553 A14 1.89225 0.00002 -0.00000 0.00031 0.00031 1.89255 A15 1.89401 0.00001 0.00000 -0.00019 -0.00019 1.89382 A16 1.89394 0.00003 -0.00001 0.00025 0.00024 1.89418 A17 3.18860 -0.00003 0.00004 -0.00025 -0.00021 3.18839 A18 3.15483 0.00000 -0.00000 0.00014 0.00013 3.15497 A19 3.15864 0.00000 -0.00000 0.00007 0.00006 3.15870 A20 3.14657 0.00002 -0.00001 0.00032 0.00032 3.14688 D1 3.13673 -0.00002 0.00043 0.00217 0.00259 3.13932 D2 -1.04510 0.00000 0.00044 0.00247 0.00291 -1.04220 D3 1.02100 0.00002 0.00044 0.00274 0.00318 1.02417 D4 3.12889 0.00000 0.00006 0.00020 0.00026 3.12915 D5 -1.06668 0.00002 0.00005 0.00050 0.00055 -1.06613 D6 1.03785 0.00003 0.00005 0.00074 0.00079 1.03864 D7 1.06357 -0.00002 0.00002 -0.00030 -0.00027 1.06330 D8 -3.13200 -0.00001 0.00002 0.00000 0.00002 -3.13198 D9 -1.02746 0.00001 0.00001 0.00024 0.00026 -1.02721 D10 -1.06045 -0.00002 0.00003 -0.00023 -0.00020 -1.06064 D11 1.02717 -0.00001 0.00003 0.00007 0.00010 1.02727 D12 3.13170 0.00001 0.00002 0.00031 0.00033 3.13204 D13 2.61799 0.00548 0.00000 0.00000 0.00000 2.61799 D14 -0.53270 0.00294 0.00058 0.00056 0.00114 -0.53156 D15 3.13201 -0.00267 0.00061 0.00058 0.00120 3.13321 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008245 0.001800 NO RMS Displacement 0.002844 0.001200 NO Predicted change in Energy=-4.560268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216531 -0.261577 0.573798 2 8 0 0.149095 1.045084 1.087401 3 6 0 1.079205 1.154427 2.056898 4 8 0 1.780067 2.126971 2.141235 5 6 0 -1.273001 -0.049390 -0.487424 6 1 0 -1.566984 -1.012952 -0.909554 7 1 0 -2.158642 0.426015 -0.062998 8 1 0 -0.894010 0.580521 -1.293268 9 1 0 0.679262 -0.728529 0.157921 10 1 0 -0.589029 -0.883293 1.390256 11 6 0 1.181346 0.046559 2.993627 12 6 0 1.303164 -0.834956 3.797596 13 1 0 1.421044 -1.608880 4.518273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450805 0.000000 3 C 2.425610 1.347956 0.000000 4 O 3.485459 2.222862 1.201734 0.000000 5 C 1.512397 2.387531 3.668190 4.579042 0.000000 6 H 2.142107 3.341896 4.527658 5.510825 1.092278 7 H 2.156407 2.651851 3.938045 4.823414 1.091104 8 H 2.157324 2.640355 3.930211 4.619309 1.090783 9 H 1.092449 2.071404 2.703995 3.646806 2.165418 10 H 1.091736 2.086908 2.716564 3.903624 2.165385 11 C 2.811508 2.386691 1.454395 2.326619 4.260369 12 C 3.609862 3.494507 2.652890 3.426949 5.061139 13 H 4.478365 4.520206 3.716327 4.442498 5.894649 6 7 8 9 10 6 H 0.000000 7 H 1.771255 0.000000 8 H 1.771803 1.771082 0.000000 9 H 2.503202 3.071723 2.508933 0.000000 10 H 2.502466 2.507971 3.071980 1.775152 0.000000 11 C 4.889857 4.543398 4.792670 2.982294 2.563133 12 C 5.516039 5.336509 5.722590 3.694295 3.062354 13 H 6.224528 6.159788 6.627741 4.509759 3.788319 11 12 13 11 C 0.000000 12 C 1.199280 0.000000 13 H 2.263289 1.064063 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4145221 1.8184504 1.3231724 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.6459606236 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000827 0.001390 -0.000209 Rot= 1.000000 -0.000187 -0.000120 -0.000168 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) = -344.625499179 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0039 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 6 -0.002495190 -0.000236396 0.002483628 2 8 0.002546504 0.001235894 -0.002596412 3 6 0.002887800 -0.002867415 -0.002483854 4 8 -0.002911880 0.001864209 0.002601828 5 6 -0.000031456 0.000010431 -0.000031451 6 1 0.000001608 -0.000001435 0.000004007 7 1 0.000006085 -0.000005237 0.000006938 8 1 0.000008875 -0.000004282 0.000006938 9 1 -0.000008722 0.000005547 -0.000003774 10 1 -0.000011813 -0.000002012 0.000000952 11 6 0.000005981 0.000001861 0.000013498 12 6 0.000002677 -0.000001239 -0.000002173 13 1 -0.000000470 0.000000074 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911880 RMS 0.001326857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005506000 RMS 0.000992148 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 26 out of 61 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= -4.69D-07 DEPred=-4.56D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.70D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00163 0.00269 0.02589 0.03992 0.04160 Eigenvalues --- 0.04798 0.04959 0.05361 0.05518 0.06469 Eigenvalues --- 0.08413 0.10665 0.13963 0.15112 0.15560 Eigenvalues --- 0.16499 0.17787 0.21238 0.24137 0.26515 Eigenvalues --- 0.30183 0.31911 0.33762 0.34384 0.34570 Eigenvalues --- 0.34687 0.35099 0.35243 0.38049 0.47610 Eigenvalues --- 0.92004 1.060041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.91466271D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30646 -0.30646 Iteration 1 RMS(Cart)= 0.00082921 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74162 -0.00002 -0.00006 -0.00004 -0.00010 2.74152 R2 2.85802 0.00002 0.00010 -0.00002 0.00008 2.85810 R3 2.06443 -0.00001 -0.00004 0.00001 -0.00003 2.06440 R4 2.06308 0.00001 0.00005 -0.00003 0.00003 2.06311 R5 2.54727 0.00000 0.00004 -0.00006 -0.00002 2.54724 R6 2.27095 -0.00001 0.00001 -0.00001 -0.00000 2.27094 R7 2.74841 0.00001 -0.00002 0.00004 0.00002 2.74842 R8 2.06411 -0.00000 -0.00000 0.00000 0.00000 2.06411 R9 2.06189 -0.00000 -0.00003 0.00001 -0.00002 2.06187 R10 2.06128 -0.00000 0.00000 -0.00002 -0.00001 2.06127 R11 2.26631 -0.00000 0.00000 -0.00000 -0.00000 2.26631 R12 2.01079 -0.00000 0.00000 -0.00000 -0.00000 2.01079 A1 1.87348 0.00000 0.00006 -0.00007 -0.00001 1.87348 A2 1.88924 0.00000 0.00010 -0.00002 0.00008 1.88932 A3 1.91148 0.00000 -0.00008 0.00010 0.00003 1.91151 A4 1.94512 -0.00001 0.00001 -0.00008 -0.00007 1.94505 A5 1.94584 -0.00001 -0.00014 0.00005 -0.00009 1.94575 A6 1.89764 0.00001 0.00006 0.00001 0.00006 1.89771 A7 2.09621 0.00001 -0.00040 0.00039 -0.00000 2.09621 A8 2.11595 0.00001 0.00013 -0.00005 0.00008 2.11602 A9 2.03746 0.00002 -0.00012 0.00015 0.00004 2.03749 A10 2.12976 -0.00005 -0.00001 -0.00010 -0.00011 2.12964 A11 1.91285 -0.00000 -0.00007 0.00002 -0.00006 1.91279 A12 1.93391 -0.00001 0.00003 -0.00008 -0.00005 1.93386 A13 1.93553 -0.00001 -0.00007 0.00000 -0.00006 1.93546 A14 1.89255 0.00001 0.00009 -0.00005 0.00004 1.89259 A15 1.89382 0.00001 -0.00006 0.00009 0.00003 1.89385 A16 1.89418 0.00001 0.00008 0.00002 0.00010 1.89428 A17 3.18839 0.00000 -0.00007 0.00008 0.00001 3.18840 A18 3.15497 -0.00000 0.00004 -0.00003 0.00001 3.15497 A19 3.15870 -0.00000 0.00002 -0.00019 -0.00018 3.15853 A20 3.14688 0.00000 0.00010 -0.00003 0.00007 3.14695 D1 3.13932 0.00000 0.00080 0.00026 0.00105 3.14038 D2 -1.04220 -0.00000 0.00089 0.00012 0.00101 -1.04119 D3 1.02417 0.00001 0.00097 0.00018 0.00115 1.02532 D4 3.12915 0.00000 0.00008 0.00006 0.00014 3.12929 D5 -1.06613 -0.00000 0.00017 -0.00004 0.00013 -1.06600 D6 1.03864 0.00000 0.00024 -0.00007 0.00018 1.03882 D7 1.06330 0.00000 -0.00008 0.00017 0.00008 1.06338 D8 -3.13198 -0.00000 0.00001 0.00006 0.00007 -3.13191 D9 -1.02721 0.00000 0.00008 0.00004 0.00012 -1.02709 D10 -1.06064 0.00000 -0.00006 0.00018 0.00012 -1.06053 D11 1.02727 -0.00000 0.00003 0.00007 0.00010 1.02737 D12 3.13204 0.00000 0.00010 0.00005 0.00015 3.13219 D13 2.61799 0.00551 0.00000 0.00000 0.00000 2.61799 D14 -0.53156 0.00290 0.00035 -0.00030 0.00005 -0.53151 D15 3.13321 -0.00275 0.00037 -0.00032 0.00005 3.13326 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002524 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-1.891730D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217068 -0.261563 0.574236 2 8 0 0.148563 1.045066 1.087769 3 6 0 1.078947 1.154455 2.056981 4 8 0 1.779775 2.127030 2.141226 5 6 0 -1.272827 -0.049310 -0.487745 6 1 0 -1.566864 -1.012923 -0.909721 7 1 0 -2.158529 0.426541 -0.063975 8 1 0 -0.893025 0.580179 -1.293529 9 1 0 0.678800 -0.728897 0.158985 10 1 0 -0.590364 -0.882996 1.390562 11 6 0 1.181562 0.046545 2.993620 12 6 0 1.303865 -0.835072 3.797402 13 1 0 1.422152 -1.609054 4.517950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450752 0.000000 3 C 2.425550 1.347943 0.000000 4 O 3.485429 2.222897 1.201732 0.000000 5 C 1.512442 2.387520 3.668176 4.578899 0.000000 6 H 2.142107 3.341852 4.527600 5.510679 1.092279 7 H 2.156402 2.651747 3.938218 4.823361 1.091093 8 H 2.157312 2.640379 3.929934 4.618890 1.090776 9 H 1.092435 2.071409 2.703613 3.646608 2.165397 10 H 1.091750 2.086893 2.716969 3.904013 2.165370 11 C 2.811497 2.386713 1.454403 2.326553 4.260647 12 C 3.609841 3.494532 2.652899 3.426873 5.061546 13 H 4.478354 4.520235 3.716335 4.442413 5.895142 6 7 8 9 10 6 H 0.000000 7 H 1.771274 0.000000 8 H 1.771819 1.771132 0.000000 9 H 2.503160 3.071674 2.508807 0.000000 10 H 2.502346 2.507929 3.071943 1.775192 0.000000 11 C 4.890030 4.544171 4.792528 2.981483 2.563896 12 C 5.516315 5.337609 5.722485 3.693245 3.063214 13 H 6.224886 6.161084 6.627675 4.508639 3.789187 11 12 13 11 C 0.000000 12 C 1.199280 0.000000 13 H 2.263288 1.064062 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150613 1.8183393 1.3231359 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.6461936337 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000261 0.000169 0.000079 Rot= 1.000000 -0.000047 -0.000036 -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) = -344.625499198 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0039 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 6 -0.002529773 -0.000257500 0.002466680 2 8 0.002553900 0.001263433 -0.002593708 3 6 0.002900885 -0.002880941 -0.002458328 4 8 -0.002917735 0.001877228 0.002588216 5 6 -0.000004840 0.000000324 -0.000011346 6 1 -0.000001479 0.000001277 0.000002065 7 1 0.000000065 -0.000000562 0.000002031 8 1 0.000001390 0.000000431 0.000003033 9 1 -0.000001153 0.000000563 0.000000327 10 1 0.000000078 0.000000850 0.000000058 11 6 -0.000001282 -0.000004637 0.000000966 12 6 -0.000000044 -0.000000038 0.000000361 13 1 -0.000000012 -0.000000428 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917735 RMS 0.001329074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005507885 RMS 0.000992440 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 26 out of 61 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= -1.93D-08 DEPred=-1.89D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.93D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00166 0.00269 0.02611 0.04028 0.04163 Eigenvalues --- 0.04794 0.04934 0.05430 0.05522 0.06454 Eigenvalues --- 0.08399 0.10553 0.13964 0.14638 0.15229 Eigenvalues --- 0.16425 0.18225 0.21035 0.24140 0.26705 Eigenvalues --- 0.29287 0.31860 0.33882 0.34343 0.34597 Eigenvalues --- 0.34681 0.35152 0.35337 0.38048 0.47654 Eigenvalues --- 0.92006 1.060031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.67321254D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.99802 0.00198 0.00000 Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74152 -0.00000 0.00000 -0.00001 -0.00001 2.74152 R2 2.85810 0.00001 -0.00000 0.00002 0.00002 2.85812 R3 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R4 2.06311 -0.00000 -0.00000 -0.00000 -0.00000 2.06311 R5 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R6 2.27094 -0.00000 0.00000 -0.00000 -0.00000 2.27094 R7 2.74842 0.00000 -0.00000 0.00001 0.00001 2.74844 R8 2.06411 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R9 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R10 2.06127 -0.00000 0.00000 -0.00001 -0.00001 2.06126 R11 2.26631 -0.00000 0.00000 -0.00000 -0.00000 2.26631 R12 2.01079 -0.00000 0.00000 -0.00000 -0.00000 2.01079 A1 1.87348 0.00000 0.00000 0.00000 0.00000 1.87348 A2 1.88932 -0.00000 -0.00000 0.00000 0.00000 1.88932 A3 1.91151 -0.00000 -0.00000 -0.00000 -0.00000 1.91151 A4 1.94505 -0.00000 0.00000 -0.00000 -0.00000 1.94505 A5 1.94575 0.00000 0.00000 -0.00000 -0.00000 1.94574 A6 1.89771 0.00000 -0.00000 0.00000 0.00000 1.89771 A7 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A8 2.11602 -0.00000 -0.00000 0.00001 0.00001 2.11603 A9 2.03749 0.00000 -0.00000 -0.00001 -0.00001 2.03748 A10 2.12964 -0.00002 0.00000 0.00001 0.00001 2.12965 A11 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A12 1.93386 -0.00000 0.00000 -0.00002 -0.00002 1.93384 A13 1.93546 -0.00000 0.00000 -0.00002 -0.00002 1.93545 A14 1.89259 -0.00000 -0.00000 -0.00001 -0.00001 1.89259 A15 1.89385 0.00000 -0.00000 0.00003 0.00003 1.89388 A16 1.89428 0.00000 -0.00000 0.00002 0.00002 1.89430 A17 3.18840 0.00000 -0.00000 0.00001 0.00001 3.18841 A18 3.15497 0.00000 -0.00000 -0.00000 -0.00000 3.15497 A19 3.15853 0.00000 0.00000 0.00003 0.00003 3.15856 A20 3.14695 -0.00000 -0.00000 -0.00001 -0.00001 3.14695 D1 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D2 -1.04119 0.00000 -0.00000 0.00000 -0.00000 -1.04119 D3 1.02532 -0.00000 -0.00000 0.00001 0.00000 1.02533 D4 3.12929 0.00000 -0.00000 0.00001 0.00001 3.12929 D5 -1.06600 -0.00000 -0.00000 -0.00001 -0.00001 -1.06601 D6 1.03882 -0.00000 -0.00000 -0.00002 -0.00002 1.03880 D7 1.06338 0.00000 -0.00000 0.00000 0.00000 1.06338 D8 -3.13191 -0.00000 -0.00000 -0.00002 -0.00002 -3.13192 D9 -1.02709 -0.00000 -0.00000 -0.00002 -0.00002 -1.02711 D10 -1.06053 0.00000 -0.00000 0.00000 0.00000 -1.06053 D11 1.02737 -0.00000 -0.00000 -0.00002 -0.00002 1.02735 D12 3.13219 -0.00000 -0.00000 -0.00002 -0.00002 3.13217 D13 2.61799 0.00551 -0.00000 0.00000 0.00000 2.61799 D14 -0.53151 0.00290 -0.00000 -0.00002 -0.00002 -0.53153 D15 3.13326 -0.00275 -0.00000 -0.00002 -0.00002 3.13324 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-2.461943D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4508 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5124 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3479 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2017 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4544 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0908 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1993 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.3424 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.25 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.5214 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4432 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.483 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.7306 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1037 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.2391 -DE/DX = 0.0 ! ! A9 A(2,3,11) 116.7396 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.0196 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.595 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8019 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8939 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4377 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.5097 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5345 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.6819 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7667 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.9703 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.3072 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.9303 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -59.6555 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 58.7468 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.2949 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.0773 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.5199 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.9271 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.445 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.8478 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.7638 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.864 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.4612 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 150.0 -DE/DX = 0.0055 ! ! D14 D(1,2,3,11) -30.4534 -DE/DX = 0.0029 ! ! D15 D(2,3,4,11) 179.5224 -DE/DX = -0.0028 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02617910 RMS(Int)= 0.00897437 Iteration 2 RMS(Cart)= 0.00074573 RMS(Int)= 0.00896624 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00896624 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00896624 Iteration 1 RMS(Cart)= 0.00899353 RMS(Int)= 0.00308785 Iteration 2 RMS(Cart)= 0.00309555 RMS(Int)= 0.00341841 Iteration 3 RMS(Cart)= 0.00106546 RMS(Int)= 0.00366373 Iteration 4 RMS(Cart)= 0.00036672 RMS(Int)= 0.00376020 Iteration 5 RMS(Cart)= 0.00012622 RMS(Int)= 0.00379468 Iteration 6 RMS(Cart)= 0.00004344 RMS(Int)= 0.00380670 Iteration 7 RMS(Cart)= 0.00001495 RMS(Int)= 0.00381085 Iteration 8 RMS(Cart)= 0.00000515 RMS(Int)= 0.00381228 Iteration 9 RMS(Cart)= 0.00000177 RMS(Int)= 0.00381277 Iteration 10 RMS(Cart)= 0.00000061 RMS(Int)= 0.00381294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229576 -0.262008 0.589445 2 8 0 0.162863 1.048152 1.073420 3 6 0 1.082911 1.159607 2.052221 4 8 0 1.733670 2.161385 2.184265 5 6 0 -1.265431 -0.051298 -0.492299 6 1 0 -1.578666 -1.018048 -0.892793 7 1 0 -2.144088 0.458097 -0.093466 8 1 0 -0.858886 0.546647 -1.309045 9 1 0 0.659349 -0.762937 0.199066 10 1 0 -0.629543 -0.851770 1.416628 11 6 0 1.193614 0.043237 2.977848 12 6 0 1.322392 -0.845412 3.772833 13 1 0 1.446377 -1.625652 4.485636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450780 0.000000 3 C 2.425557 1.347947 0.000000 4 O 3.502944 2.222768 1.201866 0.000000 5 C 1.512469 2.387528 3.668185 4.588525 0.000000 6 H 2.142118 3.341871 4.527613 5.527083 1.092299 7 H 2.156449 2.651756 3.938224 4.808976 1.091141 8 H 2.157363 2.640382 3.929937 4.640252 1.090822 9 H 1.092480 2.071482 2.703657 3.694162 2.165454 10 H 1.091798 2.086960 2.717005 3.905527 2.165435 11 C 2.796983 2.387289 1.454414 2.325507 4.254146 12 C 3.589280 3.495272 2.652915 3.425423 5.051613 13 H 4.455183 4.521046 3.716354 4.440777 5.883225 6 7 8 9 10 6 H 0.000000 7 H 1.771336 0.000000 8 H 1.771897 1.771219 0.000000 9 H 2.503187 3.071767 2.508873 0.000000 10 H 2.502380 2.507983 3.072045 1.775272 0.000000 11 C 4.877881 4.554704 4.779501 2.942276 2.561708 12 C 5.496727 5.353867 5.702744 3.635690 3.059705 13 H 6.200610 6.180746 6.603897 4.442789 3.785122 11 12 13 11 C 0.000000 12 C 1.199284 0.000000 13 H 2.263296 1.064066 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4060146 1.8250072 1.3222207 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.7003158392 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.24D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.008599 0.023087 -0.006464 Rot= 0.999969 -0.004497 0.000126 -0.006538 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.626182789 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0039 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 6 -0.001951291 -0.000233732 0.001718050 2 8 0.004073133 0.000124566 -0.002745431 3 6 -0.002473363 0.000596072 0.002026583 4 8 -0.000967716 0.000464419 0.000290958 5 6 -0.000011315 0.000038499 -0.000015833 6 1 -0.000006279 0.000030463 0.000011559 7 1 0.000021482 -0.000002048 -0.000030167 8 1 -0.000031032 -0.000011863 0.000003053 9 1 -0.000212701 -0.000164827 0.000000996 10 1 0.000056177 0.000169647 -0.000062696 11 6 0.001500646 -0.001121666 -0.001233241 12 6 0.000068696 0.000049577 -0.000038213 13 1 -0.000066438 0.000060893 0.000074382 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073133 RMS 0.001108716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003943926 RMS 0.000770545 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00166 0.00269 0.02611 0.04028 0.04163 Eigenvalues --- 0.04794 0.04932 0.05430 0.05523 0.06454 Eigenvalues --- 0.08398 0.10553 0.13964 0.14636 0.15229 Eigenvalues --- 0.16424 0.18224 0.21037 0.24140 0.26704 Eigenvalues --- 0.29287 0.31861 0.33883 0.34343 0.34597 Eigenvalues --- 0.34681 0.35151 0.35337 0.38048 0.47680 Eigenvalues --- 0.92004 1.060031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.74976242D-04 EMin= 1.65576744D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05295285 RMS(Int)= 0.00094700 Iteration 2 RMS(Cart)= 0.00126967 RMS(Int)= 0.00010383 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00010383 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74158 0.00020 0.00000 0.00034 0.00034 2.74191 R2 2.85815 0.00005 0.00000 0.00038 0.00038 2.85853 R3 2.06449 -0.00010 0.00000 -0.00058 -0.00058 2.06391 R4 2.06320 -0.00016 0.00000 -0.00038 -0.00038 2.06282 R5 2.54725 -0.00050 0.00000 -0.00229 -0.00229 2.54496 R6 2.27120 -0.00010 0.00000 0.00027 0.00027 2.27146 R7 2.74845 0.00013 0.00000 0.00016 0.00016 2.74861 R8 2.06415 -0.00003 0.00000 -0.00011 -0.00011 2.06404 R9 2.06196 -0.00003 0.00000 -0.00011 -0.00011 2.06185 R10 2.06135 -0.00002 0.00000 -0.00014 -0.00014 2.06122 R11 2.26632 -0.00006 0.00000 -0.00007 -0.00007 2.26624 R12 2.01079 -0.00000 0.00000 -0.00001 -0.00001 2.01079 A1 1.87344 -0.00015 0.00000 -0.00167 -0.00167 1.87177 A2 1.88934 0.00027 0.00000 0.00363 0.00363 1.89297 A3 1.91152 -0.00008 0.00000 -0.00157 -0.00157 1.90995 A4 1.94505 -0.00008 0.00000 0.00042 0.00042 1.94547 A5 1.94575 0.00008 0.00000 0.00013 0.00012 1.94587 A6 1.89771 -0.00003 0.00000 -0.00086 -0.00086 1.89685 A7 2.09618 0.00087 0.00000 0.00451 0.00451 2.10069 A8 2.11562 -0.00070 0.00000 -0.00167 -0.00208 2.11355 A9 2.03826 0.00047 0.00000 0.00218 0.00177 2.04003 A10 2.12781 0.00028 0.00000 0.00220 0.00179 2.12960 A11 1.91276 0.00001 0.00000 0.00007 0.00007 1.91282 A12 1.93384 0.00002 0.00000 -0.00023 -0.00023 1.93361 A13 1.93545 0.00003 0.00000 0.00005 0.00005 1.93551 A14 1.89261 -0.00001 0.00000 -0.00023 -0.00023 1.89238 A15 1.89389 -0.00002 0.00000 0.00050 0.00050 1.89440 A16 1.89430 -0.00003 0.00000 -0.00017 -0.00017 1.89414 A17 3.18841 0.00014 0.00000 0.00269 0.00269 3.19110 A18 3.15497 -0.00001 0.00000 -0.00031 -0.00031 3.15466 A19 3.15856 0.00033 0.00000 0.00013 0.00013 3.15869 A20 3.14695 0.00016 0.00000 -0.00051 -0.00051 3.14643 D1 3.14038 0.00003 0.00000 0.03563 0.03563 -3.10718 D2 -1.04120 -0.00000 0.00000 0.03720 0.03720 -1.00399 D3 1.02534 0.00008 0.00000 0.03739 0.03739 1.06272 D4 3.12929 0.00012 0.00000 0.00499 0.00499 3.13428 D5 -1.06601 0.00012 0.00000 0.00461 0.00461 -1.06141 D6 1.03881 0.00012 0.00000 0.00428 0.00428 1.04309 D7 1.06339 -0.00007 0.00000 0.00136 0.00136 1.06475 D8 -3.13192 -0.00007 0.00000 0.00099 0.00099 -3.13094 D9 -1.02710 -0.00007 0.00000 0.00066 0.00066 -1.02644 D10 -1.06053 -0.00003 0.00000 0.00208 0.00208 -1.05845 D11 1.02735 -0.00003 0.00000 0.00171 0.00171 1.02905 D12 3.13217 -0.00004 0.00000 0.00138 0.00138 3.13355 D13 2.72271 0.00303 0.00000 0.00000 0.00000 2.72271 D14 -0.47651 0.00394 0.00000 0.05238 0.05238 -0.42413 D15 3.08098 0.00097 0.00000 0.05508 0.05509 3.13607 Item Value Threshold Converged? Maximum Force 0.002478 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.145768 0.001800 NO RMS Displacement 0.053069 0.001200 NO Predicted change in Energy=-1.388961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261440 -0.261175 0.616627 2 8 0 0.142308 1.050915 1.086396 3 6 0 1.056876 1.170906 2.067650 4 8 0 1.713348 2.170886 2.185575 5 6 0 -1.250920 -0.049985 -0.507871 6 1 0 -1.575771 -1.017656 -0.896555 7 1 0 -2.129280 0.492029 -0.154082 8 1 0 -0.798738 0.516966 -1.322629 9 1 0 0.627609 -0.793766 0.271979 10 1 0 -0.706680 -0.820995 1.441214 11 6 0 1.202759 0.041504 2.972494 12 6 0 1.362077 -0.855773 3.752045 13 1 0 1.512838 -1.643857 4.450918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450957 0.000000 3 C 2.427815 1.346734 0.000000 4 O 3.503756 2.220517 1.202007 0.000000 5 C 1.512669 2.386368 3.667398 4.579717 0.000000 6 H 2.142300 3.341089 4.528482 5.521289 1.092241 7 H 2.156417 2.647877 3.943166 4.801911 1.091082 8 H 2.157523 2.640847 3.919813 4.620987 1.090749 9 H 1.092174 2.074039 2.696042 3.691861 2.165698 10 H 1.091596 2.085839 2.733171 3.919434 2.165545 11 C 2.790270 2.387642 1.454501 2.326846 4.259325 12 C 3.580531 3.496996 2.652878 3.426060 5.062009 13 H 4.445409 4.523291 3.716283 4.441199 5.896472 6 7 8 9 10 6 H 0.000000 7 H 1.771098 0.000000 8 H 1.772113 1.771007 0.000000 9 H 2.504094 3.071683 2.509036 0.000000 10 H 2.501831 2.508544 3.072042 1.774311 0.000000 11 C 4.879712 4.591398 4.762367 2.884658 2.595127 12 C 5.501513 5.409619 5.683824 3.557267 3.101759 13 H 6.207021 6.247645 6.583798 4.355436 3.829058 11 12 13 11 C 0.000000 12 C 1.199245 0.000000 13 H 2.263256 1.064062 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4142919 1.8258049 1.3214962 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.7426046889 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.26D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.012054 0.014153 0.001663 Rot= 0.999982 -0.003215 -0.001743 -0.004828 Ang= -0.69 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) = -344.626319232 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0039 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 6 -0.002162850 -0.000028569 0.002009723 2 8 0.002199373 0.000757766 -0.002241485 3 6 0.002538291 -0.002175295 -0.002145116 4 8 -0.002558958 0.001399678 0.002295238 5 6 -0.000035396 -0.000011432 0.000115506 6 1 0.000020250 -0.000009211 -0.000026022 7 1 0.000006452 0.000011117 -0.000018483 8 1 0.000003443 -0.000007840 -0.000022650 9 1 -0.000007502 0.000009262 -0.000006167 10 1 -0.000027656 -0.000008619 0.000047820 11 6 0.000030208 0.000079289 0.000001797 12 6 -0.000003090 -0.000015673 -0.000013333 13 1 -0.000002565 -0.000000474 0.000003172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558958 RMS 0.001117841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004731940 RMS 0.000853050 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 27 out of 61 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= -1.36D-04 DEPred=-1.39D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 7.5944D-01 2.9957D-01 Trust test= 9.82D-01 RLast= 9.99D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00269 0.02611 0.04018 0.04170 Eigenvalues --- 0.04793 0.04926 0.05433 0.05516 0.06451 Eigenvalues --- 0.08396 0.10549 0.13959 0.14636 0.15228 Eigenvalues --- 0.16425 0.18232 0.21038 0.24144 0.26738 Eigenvalues --- 0.29315 0.31870 0.33886 0.34350 0.34597 Eigenvalues --- 0.34682 0.35153 0.35401 0.38048 0.47654 Eigenvalues --- 0.92005 1.060031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.04624260D-07 EMin= 1.68913439D-03 Quartic linear search produced a step of -0.01090. Iteration 1 RMS(Cart)= 0.00627836 RMS(Int)= 0.00001255 Iteration 2 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74191 -0.00002 -0.00000 -0.00009 -0.00010 2.74181 R2 2.85853 -0.00004 -0.00000 -0.00010 -0.00010 2.85843 R3 2.06391 -0.00001 0.00001 -0.00000 0.00000 2.06391 R4 2.06282 0.00005 0.00000 0.00009 0.00010 2.06291 R5 2.54496 0.00004 0.00002 0.00007 0.00010 2.54506 R6 2.27146 -0.00001 -0.00000 -0.00000 -0.00001 2.27146 R7 2.74861 -0.00005 -0.00000 -0.00008 -0.00008 2.74852 R8 2.06404 0.00001 0.00000 0.00004 0.00004 2.06408 R9 2.06185 -0.00001 0.00000 -0.00002 -0.00002 2.06183 R10 2.06122 0.00001 0.00000 0.00006 0.00006 2.06128 R11 2.26624 0.00000 0.00000 0.00001 0.00001 2.26625 R12 2.01079 0.00000 0.00000 0.00001 0.00001 2.01079 A1 1.87177 0.00005 0.00002 0.00042 0.00044 1.87221 A2 1.89297 -0.00001 -0.00004 -0.00026 -0.00030 1.89267 A3 1.90995 -0.00003 0.00002 -0.00015 -0.00014 1.90981 A4 1.94547 -0.00000 -0.00000 0.00001 0.00000 1.94547 A5 1.94587 -0.00002 -0.00000 -0.00014 -0.00014 1.94573 A6 1.89685 0.00001 0.00001 0.00012 0.00013 1.89698 A7 2.10069 -0.00013 -0.00005 -0.00012 -0.00017 2.10052 A8 2.11355 0.00008 0.00002 0.00019 0.00022 2.11376 A9 2.04003 0.00000 -0.00002 0.00034 0.00032 2.04035 A10 2.12960 -0.00010 -0.00002 -0.00052 -0.00054 2.12906 A11 1.91282 -0.00000 -0.00000 -0.00006 -0.00006 1.91277 A12 1.93361 0.00003 0.00000 0.00032 0.00032 1.93393 A13 1.93551 0.00000 -0.00000 -0.00001 -0.00001 1.93550 A14 1.89238 0.00001 0.00000 0.00019 0.00019 1.89257 A15 1.89440 -0.00002 -0.00001 -0.00038 -0.00038 1.89401 A16 1.89414 -0.00001 0.00000 -0.00006 -0.00006 1.89407 A17 3.19110 -0.00004 -0.00003 -0.00004 -0.00007 3.19103 A18 3.15466 -0.00000 0.00000 0.00011 0.00011 3.15477 A19 3.15869 -0.00001 -0.00000 0.00004 0.00004 3.15873 A20 3.14643 0.00001 0.00001 0.00023 0.00023 3.14666 D1 -3.10718 -0.00003 -0.00039 -0.00856 -0.00894 -3.11613 D2 -1.00399 -0.00001 -0.00041 -0.00846 -0.00886 -1.01286 D3 1.06272 -0.00002 -0.00041 -0.00855 -0.00896 1.05377 D4 3.13428 -0.00000 -0.00005 -0.00075 -0.00080 3.13348 D5 -1.06141 0.00002 -0.00005 -0.00036 -0.00041 -1.06181 D6 1.04309 0.00002 -0.00005 -0.00023 -0.00028 1.04281 D7 1.06475 -0.00002 -0.00001 -0.00069 -0.00071 1.06404 D8 -3.13094 0.00000 -0.00001 -0.00030 -0.00031 -3.13125 D9 -1.02644 0.00001 -0.00001 -0.00018 -0.00019 -1.02663 D10 -1.05845 -0.00002 -0.00002 -0.00075 -0.00078 -1.05922 D11 1.02905 0.00000 -0.00002 -0.00036 -0.00038 1.02867 D12 3.13355 0.00000 -0.00002 -0.00024 -0.00025 3.13329 D13 2.72271 0.00473 -0.00000 0.00000 -0.00000 2.72271 D14 -0.42413 0.00249 -0.00057 0.00039 -0.00018 -0.42431 D15 3.13607 -0.00236 -0.00060 0.00042 -0.00019 3.13588 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.018697 0.001800 NO RMS Displacement 0.006280 0.001200 NO Predicted change in Energy=-3.221907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256989 -0.260983 0.613131 2 8 0 0.146518 1.051008 1.083224 3 6 0 1.058399 1.170608 2.067095 4 8 0 1.715626 2.169898 2.186616 5 6 0 -1.252749 -0.050388 -0.505849 6 1 0 -1.576721 -1.018254 -0.894843 7 1 0 -2.130825 0.488663 -0.146900 8 1 0 -0.806182 0.519115 -1.321966 9 1 0 0.631534 -0.790895 0.263033 10 1 0 -0.696786 -0.823151 1.439107 11 6 0 1.200727 0.041880 2.973273 12 6 0 1.357120 -0.854961 3.753922 13 1 0 1.505315 -1.642542 4.453916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450905 0.000000 3 C 2.427696 1.346785 0.000000 4 O 3.503748 2.220695 1.202004 0.000000 5 C 1.512615 2.386666 3.667734 4.581516 0.000000 6 H 2.142227 3.341280 4.528581 5.522613 1.092263 7 H 2.156589 2.648723 3.941823 4.802816 1.091073 8 H 2.157490 2.641115 3.922605 4.625446 1.090781 9 H 1.092177 2.073780 2.698953 3.693471 2.165653 10 H 1.091646 2.085734 2.729490 3.916229 2.165435 11 C 2.790508 2.387882 1.454457 2.326459 4.258210 12 C 3.580884 3.497271 2.652839 3.425602 5.060080 13 H 4.445903 4.523616 3.716243 4.440673 5.894161 6 7 8 9 10 6 H 0.000000 7 H 1.771229 0.000000 8 H 1.771911 1.770985 0.000000 9 H 2.503749 3.071798 2.509059 0.000000 10 H 2.501934 2.508534 3.071997 1.774436 0.000000 11 C 4.878568 4.586321 4.764926 2.891868 2.588919 12 C 5.499555 5.402547 5.686176 3.566075 3.094821 13 H 6.204667 6.239476 6.586090 4.364893 3.822267 11 12 13 11 C 0.000000 12 C 1.199248 0.000000 13 H 2.263262 1.064066 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4130792 1.8259135 1.3215788 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.7417404217 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.26D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.002157 -0.001124 -0.000449 Rot= 1.000000 0.000323 0.000313 0.000528 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) = -344.626319539 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0039 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 6 -0.002228973 -0.000061259 0.002089188 2 8 0.002239051 0.000768044 -0.002195504 3 6 0.002559420 -0.002161730 -0.002116349 4 8 -0.002579204 0.001448769 0.002222803 5 6 0.000005279 0.000008637 0.000024827 6 1 0.000006802 0.000000114 -0.000001731 7 1 0.000005865 0.000000684 -0.000000058 8 1 -0.000000739 -0.000000065 -0.000008633 9 1 0.000001045 0.000000936 -0.000005098 10 1 -0.000006718 -0.000009906 -0.000002516 11 6 -0.000004501 0.000010805 -0.000003956 12 6 0.000003565 -0.000006106 -0.000003517 13 1 -0.000000891 0.000001077 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002579204 RMS 0.001122683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004720798 RMS 0.000850406 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 27 out of 61 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= -3.06D-07 DEPred=-3.22D-07 R= 9.50D-01 Trust test= 9.50D-01 RLast= 1.56D-02 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00187 0.00269 0.02596 0.04006 0.04172 Eigenvalues --- 0.04792 0.04928 0.05413 0.05466 0.06520 Eigenvalues --- 0.08401 0.10548 0.13970 0.14599 0.15219 Eigenvalues --- 0.16486 0.17635 0.21059 0.24456 0.26728 Eigenvalues --- 0.29301 0.31485 0.33695 0.34310 0.34584 Eigenvalues --- 0.34671 0.35140 0.35245 0.38049 0.47677 Eigenvalues --- 0.92059 1.060021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.47195686D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92867 0.07133 Iteration 1 RMS(Cart)= 0.00051558 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74181 -0.00001 0.00001 -0.00000 0.00001 2.74182 R2 2.85843 -0.00002 0.00001 -0.00006 -0.00006 2.85837 R3 2.06391 0.00000 -0.00000 0.00001 0.00001 2.06392 R4 2.06291 0.00001 -0.00001 0.00002 0.00002 2.06293 R5 2.54506 -0.00000 -0.00001 0.00003 0.00002 2.54508 R6 2.27146 0.00002 0.00000 0.00002 0.00002 2.27148 R7 2.74852 -0.00001 0.00001 -0.00004 -0.00003 2.74849 R8 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06407 R9 2.06183 -0.00000 0.00000 -0.00001 -0.00001 2.06182 R10 2.06128 0.00001 -0.00000 0.00002 0.00002 2.06130 R11 2.26625 0.00000 -0.00000 0.00000 0.00000 2.26625 R12 2.01079 -0.00000 -0.00000 -0.00000 -0.00000 2.01079 A1 1.87221 -0.00002 -0.00003 -0.00006 -0.00009 1.87212 A2 1.89267 0.00001 0.00002 -0.00000 0.00002 1.89269 A3 1.90981 0.00002 0.00001 0.00008 0.00009 1.90991 A4 1.94547 0.00000 -0.00000 -0.00003 -0.00003 1.94544 A5 1.94573 -0.00000 0.00001 -0.00002 -0.00001 1.94572 A6 1.89698 0.00000 -0.00001 0.00003 0.00002 1.89700 A7 2.10052 -0.00003 0.00001 -0.00017 -0.00016 2.10036 A8 2.11376 -0.00000 -0.00002 0.00000 -0.00001 2.11375 A9 2.04035 0.00000 -0.00002 0.00003 0.00001 2.04036 A10 2.12906 -0.00001 0.00004 -0.00003 0.00000 2.12906 A11 1.91277 -0.00001 0.00000 -0.00003 -0.00003 1.91274 A12 1.93393 -0.00000 -0.00002 0.00002 -0.00000 1.93393 A13 1.93550 0.00001 0.00000 0.00004 0.00004 1.93554 A14 1.89257 0.00001 -0.00001 0.00006 0.00005 1.89262 A15 1.89401 -0.00000 0.00003 -0.00008 -0.00005 1.89396 A16 1.89407 -0.00000 0.00000 -0.00001 -0.00001 1.89407 A17 3.19103 -0.00000 0.00001 -0.00003 -0.00002 3.19101 A18 3.15477 0.00000 -0.00001 0.00003 0.00002 3.15479 A19 3.15873 -0.00001 -0.00000 -0.00019 -0.00020 3.15854 A20 3.14666 0.00000 -0.00002 0.00014 0.00012 3.14679 D1 -3.11613 0.00000 0.00064 0.00002 0.00066 -3.11547 D2 -1.01286 -0.00001 0.00063 -0.00005 0.00058 -1.01227 D3 1.05377 0.00001 0.00064 0.00003 0.00067 1.05444 D4 3.13348 -0.00001 0.00006 -0.00005 0.00001 3.13349 D5 -1.06181 -0.00000 0.00003 0.00002 0.00005 -1.06176 D6 1.04281 -0.00000 0.00002 0.00005 0.00007 1.04288 D7 1.06404 0.00000 0.00005 0.00001 0.00006 1.06410 D8 -3.13125 0.00000 0.00002 0.00008 0.00010 -3.13115 D9 -1.02663 0.00000 0.00001 0.00010 0.00012 -1.02651 D10 -1.05922 0.00000 0.00006 0.00001 0.00006 -1.05916 D11 1.02867 0.00000 0.00003 0.00008 0.00010 1.02878 D12 3.13329 0.00000 0.00002 0.00010 0.00012 3.13341 D13 2.72271 0.00472 0.00000 0.00000 0.00000 2.72271 D14 -0.42431 0.00248 0.00001 0.00004 0.00005 -0.42426 D15 3.13588 -0.00235 0.00001 0.00004 0.00006 3.13594 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-1.158806D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4509 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5126 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3468 -DE/DX = 0.0 ! ! R6 R(3,4) 1.202 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4545 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0908 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1992 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.2696 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.442 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.4243 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4674 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4824 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.6891 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3509 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.1097 -DE/DX = 0.0 ! ! A9 A(2,3,11) 116.9035 -DE/DX = 0.0 ! ! A10 A(4,3,11) 121.986 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.5935 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8059 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8958 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4362 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.5188 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5224 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.8326 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7548 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.982 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2905 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.5409 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -58.0324 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 60.3763 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.5349 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.8374 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.7485 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.9651 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4072 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.8213 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.6891 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.9386 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.5245 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 156.0 -DE/DX = 0.0047 ! ! D14 D(1,2,3,11) -24.3113 -DE/DX = 0.0025 ! ! D15 D(2,3,4,11) 179.6727 -DE/DX = -0.0024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02611124 RMS(Int)= 0.00896952 Iteration 2 RMS(Cart)= 0.00075269 RMS(Int)= 0.00896133 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00896133 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00896133 Iteration 1 RMS(Cart)= 0.00896358 RMS(Int)= 0.00308284 Iteration 2 RMS(Cart)= 0.00308219 RMS(Int)= 0.00341272 Iteration 3 RMS(Cart)= 0.00105977 RMS(Int)= 0.00365724 Iteration 4 RMS(Cart)= 0.00036438 RMS(Int)= 0.00375328 Iteration 5 RMS(Cart)= 0.00012528 RMS(Int)= 0.00378757 Iteration 6 RMS(Cart)= 0.00004308 RMS(Int)= 0.00379951 Iteration 7 RMS(Cart)= 0.00001481 RMS(Int)= 0.00380363 Iteration 8 RMS(Cart)= 0.00000509 RMS(Int)= 0.00380504 Iteration 9 RMS(Cart)= 0.00000175 RMS(Int)= 0.00380553 Iteration 10 RMS(Cart)= 0.00000060 RMS(Int)= 0.00380570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270650 -0.259905 0.627864 2 8 0 0.160710 1.053130 1.069558 3 6 0 1.062209 1.174625 2.062742 4 8 0 1.667268 2.199878 2.229853 5 6 0 -1.244783 -0.052900 -0.510633 6 1 0 -1.588746 -1.021929 -0.879081 7 1 0 -2.113230 0.518164 -0.178649 8 1 0 -0.771976 0.483092 -1.334706 9 1 0 0.608400 -0.821796 0.304585 10 1 0 -0.736645 -0.788592 1.461622 11 6 0 1.213552 0.038493 2.958121 12 6 0 1.377181 -0.864594 3.730045 13 1 0 1.531698 -1.657665 4.422437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450939 0.000000 3 C 2.427604 1.346802 0.000000 4 O 3.517446 2.220592 1.202150 0.000000 5 C 1.512601 2.386570 3.667599 4.589696 0.000000 6 H 2.142182 3.341207 4.528436 5.535986 1.092283 7 H 2.156607 2.648587 3.941850 4.787610 1.091113 8 H 2.157557 2.641085 3.922385 4.647940 1.090839 9 H 1.092227 2.073875 2.698658 3.736090 2.165657 10 H 1.091703 2.085881 2.729733 3.911512 2.165465 11 C 2.778848 2.388438 1.454444 2.325472 4.252531 12 C 3.564341 3.497951 2.652834 3.424284 5.051425 13 H 4.427299 4.524357 3.716241 4.439193 5.883816 6 7 8 9 10 6 H 0.000000 7 H 1.771320 0.000000 8 H 1.771947 1.771062 0.000000 9 H 2.503711 3.071853 2.509073 0.000000 10 H 2.501882 2.508603 3.072113 1.774537 0.000000 11 C 4.868417 4.597487 4.750616 2.854393 2.593616 12 C 5.483204 5.419675 5.664525 3.510930 3.101577 13 H 6.184450 6.260169 6.560064 4.302076 3.829763 11 12 13 11 C 0.000000 12 C 1.199253 0.000000 13 H 2.263269 1.064068 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4058563 1.8314775 1.3208845 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.7891460677 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.28D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.008213 0.022481 -0.006216 Rot= 0.999968 -0.004579 0.000089 -0.006546 Ang= -0.92 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) = -344.626864234 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0039 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 6 -0.001472034 -0.000062154 0.001244627 2 8 0.003552382 -0.000245127 -0.002316162 3 6 -0.003001298 0.000987070 0.002454716 4 8 -0.000415748 0.000158662 -0.000099847 5 6 -0.000029202 0.000028632 0.000001736 6 1 -0.000006083 0.000026973 0.000004897 7 1 0.000024730 -0.000007228 -0.000030365 8 1 -0.000024234 -0.000013955 0.000004397 9 1 -0.000220388 -0.000158330 -0.000006221 10 1 0.000064595 0.000180492 -0.000008522 11 6 0.001539150 -0.000988113 -0.001287143 12 6 0.000060632 0.000039068 -0.000035273 13 1 -0.000072503 0.000054011 0.000073159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552382 RMS 0.001051459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003446980 RMS 0.000648321 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00186 0.00269 0.02596 0.04006 0.04172 Eigenvalues --- 0.04793 0.04927 0.05412 0.05466 0.06520 Eigenvalues --- 0.08400 0.10548 0.13970 0.14598 0.15219 Eigenvalues --- 0.16486 0.17634 0.21061 0.24456 0.26728 Eigenvalues --- 0.29301 0.31487 0.33695 0.34310 0.34584 Eigenvalues --- 0.34671 0.35140 0.35246 0.38049 0.47704 Eigenvalues --- 0.92058 1.060021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.64141186D-04 EMin= 1.86468784D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03888725 RMS(Int)= 0.00053226 Iteration 2 RMS(Cart)= 0.00066385 RMS(Int)= 0.00010021 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010021 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74188 0.00013 0.00000 -0.00005 -0.00005 2.74183 R2 2.85840 0.00004 0.00000 0.00034 0.00034 2.85874 R3 2.06401 -0.00009 0.00000 -0.00054 -0.00054 2.06347 R4 2.06302 -0.00012 0.00000 -0.00023 -0.00023 2.06279 R5 2.54509 -0.00043 0.00000 -0.00185 -0.00185 2.54324 R6 2.27174 -0.00009 0.00000 0.00014 0.00014 2.27188 R7 2.74850 0.00009 0.00000 0.00012 0.00012 2.74862 R8 2.06412 -0.00002 0.00000 -0.00004 -0.00004 2.06408 R9 2.06191 -0.00004 0.00000 -0.00012 -0.00012 2.06178 R10 2.06139 -0.00002 0.00000 -0.00009 -0.00009 2.06130 R11 2.26626 -0.00005 0.00000 -0.00006 -0.00006 2.26620 R12 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A1 1.87208 -0.00009 0.00000 -0.00059 -0.00059 1.87149 A2 1.89271 0.00026 0.00000 0.00307 0.00307 1.89578 A3 1.90992 -0.00014 0.00000 -0.00220 -0.00220 1.90772 A4 1.94544 -0.00009 0.00000 0.00045 0.00045 1.94589 A5 1.94573 0.00009 0.00000 -0.00001 -0.00001 1.94573 A6 1.89700 -0.00002 0.00000 -0.00068 -0.00068 1.89632 A7 2.10032 0.00067 0.00000 0.00439 0.00439 2.10472 A8 2.11338 -0.00053 0.00000 -0.00102 -0.00142 2.11196 A9 2.04111 0.00030 0.00000 0.00181 0.00142 2.04253 A10 2.12733 0.00030 0.00000 0.00176 0.00136 2.12870 A11 1.91270 0.00001 0.00000 0.00006 0.00006 1.91276 A12 1.93393 0.00002 0.00000 0.00020 0.00020 1.93413 A13 1.93554 0.00002 0.00000 -0.00006 -0.00006 1.93549 A14 1.89264 -0.00002 0.00000 -0.00010 -0.00010 1.89254 A15 1.89397 -0.00001 0.00000 0.00008 0.00008 1.89405 A16 1.89407 -0.00002 0.00000 -0.00018 -0.00018 1.89389 A17 3.19101 0.00009 0.00000 0.00236 0.00236 3.19337 A18 3.15479 -0.00002 0.00000 -0.00036 -0.00036 3.15443 A19 3.15854 0.00032 0.00000 0.00081 0.00081 3.15934 A20 3.14679 0.00015 0.00000 -0.00062 -0.00062 3.14617 D1 -3.11547 0.00001 0.00000 0.01530 0.01530 -3.10016 D2 -1.01229 -0.00000 0.00000 0.01722 0.01722 -0.99507 D3 1.05444 0.00005 0.00000 0.01693 0.01692 1.07137 D4 3.13349 0.00014 0.00000 0.00352 0.00352 3.13701 D5 -1.06176 0.00014 0.00000 0.00356 0.00356 -1.05820 D6 1.04288 0.00014 0.00000 0.00343 0.00343 1.04631 D7 1.06410 -0.00007 0.00000 -0.00010 -0.00010 1.06400 D8 -3.13115 -0.00007 0.00000 -0.00006 -0.00006 -3.13121 D9 -1.02650 -0.00007 0.00000 -0.00020 -0.00020 -1.02670 D10 -1.05917 -0.00005 0.00000 0.00046 0.00046 -1.05871 D11 1.02877 -0.00005 0.00000 0.00050 0.00050 1.02927 D12 3.13341 -0.00005 0.00000 0.00036 0.00036 3.13378 D13 2.82743 0.00208 0.00000 0.00000 0.00000 2.82743 D14 -0.36933 0.00345 0.00000 0.05146 0.05146 -0.31787 D15 3.08367 0.00143 0.00000 0.05402 0.05402 3.13769 Item Value Threshold Converged? Maximum Force 0.002471 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.102385 0.001800 NO RMS Displacement 0.038939 0.001200 NO Predicted change in Energy=-1.329664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293172 -0.257771 0.646135 2 8 0 0.149948 1.055198 1.076147 3 6 0 1.040140 1.183746 2.077281 4 8 0 1.652780 2.206259 2.233769 5 6 0 -1.233827 -0.053242 -0.520844 6 1 0 -1.588550 -1.022038 -0.879519 7 1 0 -2.098284 0.541766 -0.222401 8 1 0 -0.729276 0.456854 -1.342464 9 1 0 0.581739 -0.843569 0.356823 10 1 0 -0.790825 -0.760807 1.477307 11 6 0 1.218606 0.037227 2.954345 12 6 0 1.405439 -0.872287 3.713297 13 1 0 1.580268 -1.671338 4.393884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450915 0.000000 3 C 2.429788 1.345822 0.000000 4 O 3.518345 2.218904 1.202227 0.000000 5 C 1.512780 2.386180 3.667605 4.585384 0.000000 6 H 2.142365 3.340945 4.529698 5.533596 1.092264 7 H 2.156860 2.646581 3.943398 4.782656 1.091050 8 H 2.157638 2.642107 3.918401 4.639402 1.090794 9 H 1.091939 2.075858 2.698169 3.737848 2.165917 10 H 1.091582 2.084192 2.737460 3.917515 2.165527 11 C 2.774947 2.388708 1.454509 2.326465 4.254357 12 C 3.559549 3.499431 2.652784 3.424563 5.056136 13 H 4.421942 4.526278 3.716165 4.439269 5.889984 6 7 8 9 10 6 H 0.000000 7 H 1.771190 0.000000 8 H 1.771946 1.770857 0.000000 9 H 2.504106 3.071999 2.509470 0.000000 10 H 2.501846 2.509015 3.072067 1.773771 0.000000 11 C 4.868335 4.620394 4.736339 2.815763 2.618456 12 C 5.484556 5.455763 5.646623 3.456186 3.136184 13 H 6.186418 6.303940 6.539792 4.240297 3.867501 11 12 13 11 C 0.000000 12 C 1.199221 0.000000 13 H 2.263242 1.064070 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4087310 1.8322329 1.3204603 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8141395373 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.30D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.006939 0.011158 0.000815 Rot= 0.999990 -0.002464 -0.001047 -0.003550 Ang= -0.51 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) = -344.626995819 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0039 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 6 -0.001776151 0.000066978 0.001645847 2 8 0.001778841 0.000419084 -0.001779587 3 6 0.002075802 -0.001510422 -0.001644900 4 8 -0.002096519 0.001011957 0.001752242 5 6 -0.000000456 0.000013212 0.000067955 6 1 0.000020965 0.000004108 -0.000001735 7 1 0.000014850 0.000002231 0.000000659 8 1 0.000004926 -0.000002711 -0.000017731 9 1 0.000003325 0.000006101 -0.000024482 10 1 -0.000021644 -0.000029517 0.000016005 11 6 -0.000007396 0.000037469 -0.000008264 12 6 0.000006691 -0.000024339 -0.000009307 13 1 -0.000003235 0.000005848 0.000003299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096519 RMS 0.000879555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003724761 RMS 0.000671690 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 28 out of 61 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= -1.32D-04 DEPred=-1.33D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 7.5944D-01 2.4135D-01 Trust test= 9.90D-01 RLast= 8.04D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00269 0.02596 0.04004 0.04178 Eigenvalues --- 0.04787 0.04932 0.05415 0.05464 0.06522 Eigenvalues --- 0.08401 0.10547 0.13971 0.14598 0.15219 Eigenvalues --- 0.16487 0.17652 0.21072 0.24453 0.26753 Eigenvalues --- 0.29323 0.31505 0.33698 0.34311 0.34585 Eigenvalues --- 0.34673 0.35141 0.35252 0.38049 0.47675 Eigenvalues --- 0.92062 1.060021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.53213800D-07 EMin= 1.87559393D-03 Quartic linear search produced a step of -0.00527. Iteration 1 RMS(Cart)= 0.00414264 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 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 2.74183 -0.00002 0.00000 0.00001 0.00001 2.74184 R2 2.85874 -0.00006 -0.00000 -0.00021 -0.00021 2.85853 R3 2.06347 0.00001 0.00000 0.00004 0.00005 2.06351 R4 2.06279 0.00004 0.00000 0.00006 0.00006 2.06285 R5 2.54324 0.00001 0.00001 0.00016 0.00017 2.54341 R6 2.27188 0.00002 -0.00000 0.00002 0.00002 2.27190 R7 2.74862 -0.00002 -0.00000 -0.00007 -0.00007 2.74856 R8 2.06408 -0.00001 0.00000 -0.00002 -0.00002 2.06406 R9 2.06178 -0.00001 0.00000 -0.00003 -0.00003 2.06175 R10 2.06130 0.00001 0.00000 0.00006 0.00006 2.06136 R11 2.26620 0.00001 0.00000 0.00001 0.00001 2.26621 R12 2.01080 -0.00000 -0.00000 -0.00001 -0.00001 2.01079 A1 1.87149 -0.00005 0.00000 -0.00009 -0.00009 1.87140 A2 1.89578 0.00002 -0.00002 -0.00023 -0.00024 1.89553 A3 1.90772 0.00003 0.00001 0.00031 0.00032 1.90804 A4 1.94589 -0.00000 -0.00000 -0.00015 -0.00015 1.94574 A5 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94572 A6 1.89632 0.00001 0.00000 0.00016 0.00016 1.89648 A7 2.10472 -0.00020 -0.00002 -0.00068 -0.00070 2.10401 A8 2.11196 0.00001 0.00001 -0.00007 -0.00006 2.11190 A9 2.04253 -0.00001 -0.00001 0.00024 0.00024 2.04276 A10 2.12870 -0.00000 -0.00001 -0.00017 -0.00018 2.12852 A11 1.91276 -0.00001 -0.00000 -0.00007 -0.00007 1.91269 A12 1.93413 -0.00000 -0.00000 0.00006 0.00006 1.93419 A13 1.93549 0.00001 0.00000 0.00007 0.00007 1.93556 A14 1.89254 0.00001 0.00000 0.00016 0.00016 1.89270 A15 1.89405 -0.00001 -0.00000 -0.00023 -0.00023 1.89382 A16 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A17 3.19337 -0.00002 -0.00001 0.00011 0.00010 3.19347 A18 3.15443 0.00000 0.00000 0.00010 0.00010 3.15453 A19 3.15934 -0.00001 -0.00000 -0.00019 -0.00019 3.15915 A20 3.14617 0.00001 0.00000 0.00046 0.00047 3.14663 D1 -3.10016 -0.00001 -0.00008 -0.00583 -0.00591 -3.10608 D2 -0.99507 -0.00003 -0.00009 -0.00618 -0.00628 -1.00134 D3 1.07137 0.00000 -0.00009 -0.00595 -0.00604 1.06533 D4 3.13701 -0.00001 -0.00002 -0.00049 -0.00050 3.13651 D5 -1.05820 -0.00000 -0.00002 -0.00030 -0.00032 -1.05852 D6 1.04631 -0.00000 -0.00002 -0.00021 -0.00023 1.04608 D7 1.06400 0.00000 0.00000 -0.00007 -0.00007 1.06393 D8 -3.13121 0.00001 0.00000 0.00012 0.00012 -3.13109 D9 -1.02670 0.00001 0.00000 0.00021 0.00021 -1.02649 D10 -1.05871 -0.00000 -0.00000 -0.00017 -0.00017 -1.05888 D11 1.02927 0.00000 -0.00000 0.00002 0.00002 1.02929 D12 3.13378 0.00001 -0.00000 0.00011 0.00011 3.13389 D13 2.82743 0.00372 -0.00000 0.00000 -0.00000 2.82743 D14 -0.31787 0.00196 -0.00027 0.00030 0.00003 -0.31784 D15 3.13769 -0.00186 -0.00028 0.00032 0.00004 3.13773 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.012452 0.001800 NO RMS Displacement 0.004143 0.001200 NO Predicted change in Energy=-2.309924D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290133 -0.257796 0.644098 2 8 0 0.152579 1.055408 1.073831 3 6 0 1.040917 1.183607 2.076779 4 8 0 1.654035 2.205724 2.234079 5 6 0 -1.234907 -0.053409 -0.519427 6 1 0 -1.589075 -1.022382 -0.878142 7 1 0 -2.099330 0.539846 -0.217479 8 1 0 -0.733926 0.458398 -1.342210 9 1 0 0.584768 -0.841773 0.351006 10 1 0 -0.784235 -0.762642 1.476331 11 6 0 1.216954 0.037447 2.954744 12 6 0 1.402064 -0.871872 3.714363 13 1 0 1.575274 -1.670557 4.395787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450920 0.000000 3 C 2.429384 1.345914 0.000000 4 O 3.518062 2.218958 1.202240 0.000000 5 C 1.512667 2.386014 3.667406 4.586007 0.000000 6 H 2.142209 3.340774 4.529327 5.533927 1.092255 7 H 2.156789 2.646579 3.941979 4.782576 1.091032 8 H 2.157615 2.641887 3.919882 4.641697 1.090825 9 H 1.091964 2.075707 2.699727 3.738520 2.165731 10 H 1.091612 2.084450 2.734886 3.915423 2.165448 11 C 2.774448 2.388927 1.454474 2.326332 4.253203 12 C 3.559094 3.499719 2.652754 3.424372 5.054550 13 H 4.421630 4.526626 3.716126 4.439002 5.888261 6 7 8 9 10 6 H 0.000000 7 H 1.771269 0.000000 8 H 1.771820 1.770869 0.000000 9 H 2.503801 3.071877 2.509259 0.000000 10 H 2.501754 2.508972 3.072074 1.773919 0.000000 11 C 4.867037 4.616616 4.737820 2.819953 2.613543 12 C 5.482761 5.450880 5.648097 3.461365 3.130595 13 H 6.184461 6.298478 6.541365 4.245967 3.861971 11 12 13 11 C 0.000000 12 C 1.199228 0.000000 13 H 2.263245 1.064067 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4077163 1.8327377 1.3206877 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8224897469 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.30D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001262 -0.000770 -0.000443 Rot= 1.000000 0.000221 0.000207 0.000339 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) = -344.626996049 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0039 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 6 -0.001793005 0.000086938 0.001604270 2 8 0.001829068 0.000319860 -0.001643484 3 6 0.002085371 -0.001413821 -0.001682001 4 8 -0.002104846 0.001006826 0.001742887 5 6 -0.000009793 0.000000054 -0.000010902 6 1 -0.000001605 0.000001394 -0.000001253 7 1 0.000001128 0.000000486 0.000001915 8 1 0.000001297 -0.000000202 0.000002879 9 1 -0.000000089 -0.000001268 -0.000001091 10 1 -0.000001219 -0.000002691 -0.000005776 11 6 -0.000008177 0.000000410 -0.000002020 12 6 0.000002033 0.000002000 -0.000005457 13 1 -0.000000164 0.000000015 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104846 RMS 0.000871248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003721237 RMS 0.000670161 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 28 out of 61 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= -2.30D-07 DEPred=-2.31D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.06D-02 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00186 0.00268 0.02578 0.03994 0.04179 Eigenvalues --- 0.04792 0.04934 0.05424 0.05464 0.06525 Eigenvalues --- 0.08407 0.10493 0.13947 0.14626 0.15220 Eigenvalues --- 0.16428 0.18038 0.21314 0.24262 0.26772 Eigenvalues --- 0.29380 0.32016 0.33716 0.34322 0.34583 Eigenvalues --- 0.34656 0.35138 0.35225 0.38050 0.46965 Eigenvalues --- 0.92030 1.060311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.46012067D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01606 -0.01606 Iteration 1 RMS(Cart)= 0.00007462 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74184 0.00000 0.00000 0.00000 0.00000 2.74185 R2 2.85853 0.00001 -0.00000 0.00004 0.00004 2.85857 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R4 2.06285 -0.00000 0.00000 -0.00001 -0.00001 2.06284 R5 2.54341 -0.00002 0.00000 -0.00004 -0.00004 2.54337 R6 2.27190 0.00001 0.00000 0.00001 0.00001 2.27192 R7 2.74856 -0.00001 -0.00000 -0.00002 -0.00002 2.74854 R8 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R9 2.06175 -0.00000 -0.00000 -0.00000 -0.00000 2.06175 R10 2.06136 -0.00000 0.00000 -0.00001 -0.00001 2.06135 R11 2.26621 -0.00000 0.00000 -0.00000 -0.00000 2.26621 R12 2.01079 -0.00000 -0.00000 -0.00000 -0.00000 2.01079 A1 1.87140 -0.00001 -0.00000 -0.00004 -0.00004 1.87136 A2 1.89553 0.00000 -0.00000 0.00002 0.00001 1.89555 A3 1.90804 0.00001 0.00001 0.00004 0.00005 1.90809 A4 1.94574 0.00000 -0.00000 0.00001 0.00000 1.94575 A5 1.94572 -0.00000 -0.00000 -0.00002 -0.00002 1.94570 A6 1.89648 -0.00000 0.00000 -0.00000 0.00000 1.89649 A7 2.10401 0.00000 -0.00001 0.00004 0.00003 2.10405 A8 2.11190 0.00000 -0.00000 0.00002 0.00002 2.11192 A9 2.04276 -0.00001 0.00000 -0.00005 -0.00004 2.04272 A10 2.12852 0.00000 -0.00000 0.00002 0.00002 2.12854 A11 1.91269 0.00000 -0.00000 0.00004 0.00004 1.91272 A12 1.93419 -0.00000 0.00000 -0.00003 -0.00003 1.93416 A13 1.93556 -0.00000 0.00000 -0.00003 -0.00003 1.93553 A14 1.89270 -0.00000 0.00000 0.00000 0.00000 1.89270 A15 1.89382 0.00000 -0.00000 0.00001 0.00001 1.89383 A16 1.89389 0.00000 0.00000 0.00001 0.00001 1.89390 A17 3.19347 0.00000 0.00000 -0.00000 -0.00000 3.19347 A18 3.15453 -0.00000 0.00000 -0.00001 -0.00001 3.15452 A19 3.15915 -0.00000 -0.00000 -0.00013 -0.00014 3.15901 A20 3.14663 0.00000 0.00001 0.00005 0.00005 3.14669 D1 -3.10608 -0.00000 -0.00009 -0.00001 -0.00010 -3.10618 D2 -1.00134 -0.00000 -0.00010 -0.00002 -0.00012 -1.00146 D3 1.06533 0.00000 -0.00010 0.00002 -0.00008 1.06525 D4 3.13651 -0.00000 -0.00001 0.00004 0.00003 3.13653 D5 -1.05852 0.00000 -0.00001 0.00005 0.00004 -1.05848 D6 1.04608 -0.00000 -0.00000 0.00001 0.00001 1.04610 D7 1.06393 0.00000 -0.00000 0.00004 0.00004 1.06397 D8 -3.13109 0.00000 0.00000 0.00005 0.00005 -3.13104 D9 -1.02649 -0.00000 0.00000 0.00002 0.00002 -1.02647 D10 -1.05888 0.00000 -0.00000 0.00005 0.00005 -1.05883 D11 1.02929 0.00000 0.00000 0.00006 0.00006 1.02935 D12 3.13389 0.00000 0.00000 0.00003 0.00003 3.13392 D13 2.82743 0.00372 -0.00000 0.00000 0.00000 2.82743 D14 -0.31784 0.00195 0.00000 0.00002 0.00002 -0.31782 D15 3.13773 -0.00186 0.00000 0.00002 0.00002 3.13774 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-4.825777D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4509 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5127 -DE/DX = 0.0 ! ! R3 R(1,9) 1.092 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3459 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4545 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.091 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0908 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1992 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.2235 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.6061 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.3227 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.483 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4817 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.6605 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5511 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.0027 -DE/DX = 0.0 ! ! A9 A(2,3,11) 117.0416 -DE/DX = 0.0 ! ! A10 A(4,3,11) 121.9553 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.5889 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8207 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8994 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4434 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.508 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5118 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.9723 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7411 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.006 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2889 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.9651 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -57.3727 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 61.0388 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.7085 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.6486 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.9362 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.9588 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.3984 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.8135 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.6692 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.9737 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.5585 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 162.0 -DE/DX = 0.0037 ! ! D14 D(1,2,3,11) -18.211 -DE/DX = 0.002 ! ! D15 D(2,3,4,11) 179.7785 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02603533 RMS(Int)= 0.00896543 Iteration 2 RMS(Cart)= 0.00075946 RMS(Int)= 0.00895717 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00895717 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00895717 Iteration 1 RMS(Cart)= 0.00893358 RMS(Int)= 0.00307861 Iteration 2 RMS(Cart)= 0.00306948 RMS(Int)= 0.00340792 Iteration 3 RMS(Cart)= 0.00105449 RMS(Int)= 0.00365175 Iteration 4 RMS(Cart)= 0.00036225 RMS(Int)= 0.00374744 Iteration 5 RMS(Cart)= 0.00012444 RMS(Int)= 0.00378157 Iteration 6 RMS(Cart)= 0.00004275 RMS(Int)= 0.00379343 Iteration 7 RMS(Cart)= 0.00001468 RMS(Int)= 0.00379753 Iteration 8 RMS(Cart)= 0.00000504 RMS(Int)= 0.00379893 Iteration 9 RMS(Cart)= 0.00000173 RMS(Int)= 0.00379942 Iteration 10 RMS(Cart)= 0.00000060 RMS(Int)= 0.00379958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304118 -0.255675 0.657534 2 8 0 0.167477 1.055980 1.060552 3 6 0 1.044872 1.186279 2.072798 4 8 0 1.603474 2.231242 2.277108 5 6 0 -1.226942 -0.056081 -0.524344 6 1 0 -1.601903 -1.024202 -0.863773 7 1 0 -2.079308 0.567291 -0.249875 8 1 0 -0.701095 0.421279 -1.352359 9 1 0 0.558886 -0.869785 0.391854 10 1 0 -0.823019 -0.726047 1.494915 11 6 0 1.230466 0.033948 2.940651 12 6 0 1.423175 -0.880504 3.692179 13 1 0 1.603020 -1.683725 4.366520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450953 0.000000 3 C 2.429399 1.345898 0.000000 4 O 3.527986 2.218859 1.202383 0.000000 5 C 1.512706 2.385997 3.667390 4.592519 0.000000 6 H 2.142255 3.340792 4.529359 5.544140 1.092276 7 H 2.156841 2.646522 3.941885 4.766262 1.091079 8 H 2.157668 2.641857 3.919864 4.664766 1.090870 9 H 1.092013 2.075796 2.699844 3.776468 2.165805 10 H 1.091657 2.084557 2.734951 3.904517 2.165506 11 C 2.766126 2.389407 1.454469 2.325408 4.248900 12 C 3.547255 3.500314 2.652753 3.423141 5.047955 13 H 4.408296 4.527271 3.716128 4.437635 5.880345 6 7 8 9 10 6 H 0.000000 7 H 1.771338 0.000000 8 H 1.771888 1.770949 0.000000 9 H 2.503887 3.071981 2.509318 0.000000 10 H 2.501793 2.509040 3.072164 1.773997 0.000000 11 C 4.859593 4.628014 4.723441 2.786417 2.623842 12 C 5.470689 5.468389 5.626235 3.411635 3.145983 13 H 6.169479 6.319630 6.515026 4.189354 3.879295 11 12 13 11 C 0.000000 12 C 1.199230 0.000000 13 H 2.263250 1.064070 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4027926 1.8367215 1.3201440 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8559102488 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.32D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.008256 0.021252 -0.005965 Rot= 0.999968 -0.004574 0.000108 -0.006494 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.627370290 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0039 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 6 -0.000902762 0.000021074 0.000721728 2 8 0.002928414 -0.000486907 -0.001844174 3 6 -0.003677049 0.001319404 0.002954800 4 8 0.000275991 -0.000125992 -0.000569727 5 6 -0.000042121 0.000019681 0.000004649 6 1 -0.000005075 0.000025405 0.000003725 7 1 0.000026369 -0.000010671 -0.000026895 8 1 -0.000017434 -0.000014685 0.000009478 9 1 -0.000219773 -0.000152087 -0.000017891 10 1 0.000072874 0.000191815 0.000036320 11 6 0.001585294 -0.000860936 -0.001313512 12 6 0.000053265 0.000026584 -0.000030193 13 1 -0.000077993 0.000047315 0.000071693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677049 RMS 0.001050967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002853336 RMS 0.000544673 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00186 0.00268 0.02578 0.03994 0.04179 Eigenvalues --- 0.04793 0.04934 0.05424 0.05464 0.06525 Eigenvalues --- 0.08406 0.10493 0.13947 0.14625 0.15220 Eigenvalues --- 0.16428 0.18041 0.21315 0.24262 0.26772 Eigenvalues --- 0.29380 0.32017 0.33716 0.34322 0.34583 Eigenvalues --- 0.34656 0.35138 0.35226 0.38050 0.46990 Eigenvalues --- 0.92028 1.060311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.57391969D-04 EMin= 1.86443215D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02996895 RMS(Int)= 0.00033844 Iteration 2 RMS(Cart)= 0.00041432 RMS(Int)= 0.00009844 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009844 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74190 0.00008 0.00000 -0.00024 -0.00024 2.74167 R2 2.85860 0.00003 0.00000 0.00003 0.00003 2.85863 R3 2.06360 -0.00008 0.00000 -0.00044 -0.00044 2.06317 R4 2.06293 -0.00009 0.00000 -0.00009 -0.00009 2.06284 R5 2.54338 -0.00032 0.00000 -0.00123 -0.00123 2.54215 R6 2.27218 -0.00008 0.00000 0.00010 0.00010 2.27227 R7 2.74855 0.00006 0.00000 0.00005 0.00005 2.74860 R8 2.06410 -0.00002 0.00000 -0.00005 -0.00005 2.06405 R9 2.06184 -0.00004 0.00000 -0.00017 -0.00017 2.06167 R10 2.06145 -0.00002 0.00000 0.00001 0.00001 2.06145 R11 2.26622 -0.00003 0.00000 -0.00003 -0.00003 2.26619 R12 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A1 1.87132 -0.00005 0.00000 -0.00042 -0.00042 1.87090 A2 1.89557 0.00026 0.00000 0.00263 0.00263 1.89820 A3 1.90810 -0.00019 0.00000 -0.00202 -0.00202 1.90608 A4 1.94575 -0.00010 0.00000 0.00020 0.00020 1.94595 A5 1.94571 0.00010 0.00000 0.00004 0.00004 1.94575 A6 1.89649 -0.00001 0.00000 -0.00041 -0.00041 1.89608 A7 2.10401 0.00048 0.00000 0.00314 0.00314 2.10715 A8 2.11156 -0.00036 0.00000 -0.00069 -0.00108 2.11048 A9 2.04344 0.00015 0.00000 0.00151 0.00112 2.04457 A10 2.12689 0.00030 0.00000 0.00163 0.00124 2.12813 A11 1.91268 0.00001 0.00000 -0.00005 -0.00005 1.91263 A12 1.93416 0.00002 0.00000 0.00029 0.00029 1.93445 A13 1.93554 0.00001 0.00000 0.00002 0.00002 1.93556 A14 1.89272 -0.00001 0.00000 0.00012 0.00012 1.89284 A15 1.89384 -0.00001 0.00000 -0.00025 -0.00025 1.89360 A16 1.89390 -0.00002 0.00000 -0.00014 -0.00014 1.89376 A17 3.19347 0.00005 0.00000 0.00217 0.00217 3.19564 A18 3.15452 -0.00003 0.00000 -0.00034 -0.00034 3.15418 A19 3.15901 0.00031 0.00000 0.00075 0.00075 3.15976 A20 3.14669 0.00015 0.00000 -0.00014 -0.00014 3.14655 D1 -3.10618 -0.00000 0.00000 0.00208 0.00208 -3.10410 D2 -1.00147 -0.00001 0.00000 0.00355 0.00355 -0.99792 D3 1.06526 0.00002 0.00000 0.00343 0.00343 1.06869 D4 3.13653 0.00015 0.00000 0.00257 0.00257 3.13910 D5 -1.05848 0.00015 0.00000 0.00287 0.00287 -1.05561 D6 1.04610 0.00015 0.00000 0.00290 0.00290 1.04900 D7 1.06397 -0.00008 0.00000 -0.00049 -0.00049 1.06348 D8 -3.13104 -0.00007 0.00000 -0.00019 -0.00019 -3.13123 D9 -1.02646 -0.00008 0.00000 -0.00016 -0.00016 -1.02662 D10 -1.05884 -0.00006 0.00000 -0.00013 -0.00013 -1.05897 D11 1.02934 -0.00006 0.00000 0.00016 0.00016 1.02950 D12 3.13392 -0.00006 0.00000 0.00019 0.00019 3.13411 D13 2.93215 0.00095 0.00000 0.00000 0.00000 2.93215 D14 -0.26297 0.00285 0.00000 0.05101 0.05100 -0.21197 D15 3.08547 0.00199 0.00000 0.05347 0.05347 3.13894 Item Value Threshold Converged? Maximum Force 0.002462 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.074055 0.001800 NO RMS Displacement 0.029995 0.001200 NO Predicted change in Energy=-1.294519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320450 -0.253178 0.670198 2 8 0 0.162855 1.057208 1.062886 3 6 0 1.024860 1.193592 2.086625 4 8 0 1.592108 2.235640 2.282111 5 6 0 -1.218361 -0.057061 -0.531307 6 1 0 -1.603498 -1.024075 -0.862308 7 1 0 -2.064695 0.584903 -0.282604 8 1 0 -0.669616 0.397908 -1.357072 9 1 0 0.536275 -0.886004 0.430321 10 1 0 -0.862207 -0.701284 1.505248 11 6 0 1.232672 0.032965 2.938281 12 6 0 1.444382 -0.886434 3.678552 13 1 0 1.640660 -1.694179 4.342828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450828 0.000000 3 C 2.430899 1.345249 0.000000 4 O 3.528507 2.217651 1.202435 0.000000 5 C 1.512719 2.385541 3.667389 4.590266 0.000000 6 H 2.142211 3.340377 4.530179 5.543015 1.092249 7 H 2.156990 2.644881 3.940698 4.761818 1.090987 8 H 2.157696 2.642703 3.919619 4.662221 1.090874 9 H 1.091781 2.077415 2.703106 3.780023 2.165784 10 H 1.091609 2.082962 2.736710 3.905471 2.165508 11 C 2.763742 2.389705 1.454497 2.326271 4.248966 12 C 3.544833 3.501680 2.652685 3.423335 5.049849 13 H 4.405752 4.529024 3.716031 4.437611 5.883141 6 7 8 9 10 6 H 0.000000 7 H 1.771319 0.000000 8 H 1.771712 1.770789 0.000000 9 H 2.503713 3.071950 2.509457 0.000000 10 H 2.501805 2.509317 3.072164 1.773511 0.000000 11 C 4.858567 4.642346 4.711894 2.760315 2.642201 12 C 5.470643 5.492651 5.610350 3.372783 3.174568 13 H 6.169850 6.349685 6.496388 4.144940 3.911783 11 12 13 11 C 0.000000 12 C 1.199215 0.000000 13 H 2.263235 1.064067 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4034266 1.8374175 1.3199629 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8747539508 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.34D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.003841 0.008856 0.000262 Rot= 0.999994 -0.001961 -0.000593 -0.002757 Ang= -0.39 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) = -344.627499093 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0039 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 6 -0.001232583 0.000139494 0.001082681 2 8 0.001304549 0.000071011 -0.001100908 3 6 0.001474541 -0.000765391 -0.001133241 4 8 -0.001506539 0.000565971 0.001183928 5 6 -0.000023661 -0.000014786 -0.000028792 6 1 -0.000007395 0.000003285 -0.000002203 7 1 -0.000006226 0.000002108 0.000001665 8 1 0.000004848 -0.000001013 0.000017277 9 1 0.000000194 -0.000004471 -0.000009938 10 1 0.000000591 -0.000000066 0.000008342 11 6 -0.000003296 0.000004071 -0.000009497 12 6 -0.000005192 -0.000000645 -0.000010133 13 1 0.000000167 0.000000432 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506539 RMS 0.000592004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002559135 RMS 0.000461172 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 29 out of 61 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= -1.29D-04 DEPred=-1.29D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 7.5944D-01 2.2340D-01 Trust test= 9.95D-01 RLast= 7.45D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00268 0.02577 0.03994 0.04187 Eigenvalues --- 0.04793 0.04944 0.05423 0.05463 0.06522 Eigenvalues --- 0.08405 0.10492 0.13945 0.14627 0.15221 Eigenvalues --- 0.16428 0.18035 0.21317 0.24260 0.26788 Eigenvalues --- 0.29392 0.32010 0.33715 0.34323 0.34583 Eigenvalues --- 0.34657 0.35139 0.35235 0.38050 0.46960 Eigenvalues --- 0.92027 1.060301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.81715614D-07 EMin= 1.86665586D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00509635 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74167 0.00002 -0.00000 0.00004 0.00004 2.74171 R2 2.85863 0.00003 0.00000 0.00007 0.00007 2.85870 R3 2.06317 0.00000 -0.00000 0.00004 0.00004 2.06321 R4 2.06284 0.00001 -0.00000 -0.00003 -0.00003 2.06282 R5 2.54215 -0.00002 -0.00000 -0.00003 -0.00003 2.54212 R6 2.27227 -0.00003 0.00000 -0.00002 -0.00002 2.27225 R7 2.74860 -0.00002 0.00000 -0.00002 -0.00002 2.74858 R8 2.06405 0.00000 -0.00000 0.00001 0.00001 2.06406 R9 2.06167 0.00001 -0.00000 0.00001 0.00001 2.06168 R10 2.06145 -0.00001 0.00000 -0.00002 -0.00002 2.06143 R11 2.26619 -0.00001 -0.00000 -0.00001 -0.00001 2.26618 R12 2.01080 0.00000 -0.00000 0.00000 0.00000 2.01080 A1 1.87090 0.00001 -0.00000 0.00011 0.00011 1.87101 A2 1.89820 0.00000 0.00000 -0.00022 -0.00022 1.89797 A3 1.90608 -0.00001 -0.00000 0.00012 0.00012 1.90620 A4 1.94595 -0.00000 0.00000 -0.00004 -0.00004 1.94591 A5 1.94575 -0.00001 0.00000 -0.00004 -0.00004 1.94571 A6 1.89608 0.00000 -0.00000 0.00007 0.00007 1.89616 A7 2.10715 -0.00009 0.00000 -0.00009 -0.00009 2.10706 A8 2.11048 0.00003 -0.00000 0.00006 0.00006 2.11054 A9 2.04457 -0.00004 0.00000 0.00003 0.00003 2.04459 A10 2.12813 0.00001 0.00000 -0.00008 -0.00008 2.12805 A11 1.91263 0.00001 -0.00000 0.00010 0.00010 1.91273 A12 1.93445 0.00000 0.00000 0.00003 0.00003 1.93448 A13 1.93556 -0.00002 0.00000 -0.00012 -0.00012 1.93543 A14 1.89284 -0.00001 0.00000 -0.00001 -0.00001 1.89283 A15 1.89360 0.00001 -0.00000 -0.00002 -0.00002 1.89357 A16 1.89376 0.00001 -0.00000 0.00003 0.00003 1.89378 A17 3.19564 -0.00002 0.00000 0.00004 0.00004 3.19568 A18 3.15418 0.00000 -0.00000 0.00004 0.00004 3.15422 A19 3.15976 -0.00000 0.00000 0.00002 0.00002 3.15978 A20 3.14655 0.00000 -0.00000 0.00014 0.00014 3.14669 D1 -3.10410 -0.00002 0.00000 -0.00742 -0.00742 -3.11152 D2 -0.99792 -0.00002 0.00000 -0.00753 -0.00753 -1.00545 D3 1.06869 -0.00001 0.00000 -0.00750 -0.00750 1.06119 D4 3.13910 0.00000 0.00000 -0.00059 -0.00059 3.13851 D5 -1.05561 0.00001 0.00000 -0.00052 -0.00052 -1.05613 D6 1.04900 0.00000 0.00000 -0.00055 -0.00055 1.04845 D7 1.06348 -0.00000 -0.00000 -0.00036 -0.00036 1.06312 D8 -3.13123 -0.00000 -0.00000 -0.00029 -0.00029 -3.13153 D9 -1.02662 -0.00001 -0.00000 -0.00032 -0.00032 -1.02695 D10 -1.05897 -0.00000 -0.00000 -0.00040 -0.00040 -1.05937 D11 1.02950 0.00000 0.00000 -0.00033 -0.00033 1.02917 D12 3.13411 -0.00000 0.00000 -0.00036 -0.00036 3.13375 D13 2.93215 0.00256 0.00000 0.00000 -0.00000 2.93215 D14 -0.21197 0.00134 0.00000 0.00014 0.00014 -0.21183 D15 3.13894 -0.00127 0.00000 0.00014 0.00015 3.13909 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015061 0.001800 NO RMS Displacement 0.005097 0.001200 NO Predicted change in Energy=-1.896651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316659 -0.253655 0.667512 2 8 0 0.166402 1.056812 1.060314 3 6 0 1.025869 1.193457 2.086127 4 8 0 1.593300 2.235263 2.282295 5 6 0 -1.219894 -0.057055 -0.529966 6 1 0 -1.604537 -1.024159 -0.861291 7 1 0 -2.066442 0.582827 -0.276639 8 1 0 -0.675319 0.400505 -1.357042 9 1 0 0.540130 -0.884652 0.422990 10 1 0 -0.854237 -0.704018 1.504030 11 6 0 1.230939 0.033340 2.939128 12 6 0 1.440521 -0.885661 3.680492 13 1 0 1.634913 -1.693005 4.345810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450850 0.000000 3 C 2.430840 1.345232 0.000000 4 O 3.528481 2.217662 1.202423 0.000000 5 C 1.512759 2.385688 3.667585 4.591035 0.000000 6 H 2.142322 3.340543 4.530356 5.543656 1.092253 7 H 2.157050 2.645317 3.939280 4.761555 1.090993 8 H 2.157634 2.642507 3.921509 4.664520 1.090862 9 H 1.091804 2.077291 2.705643 3.781541 2.165809 10 H 1.091595 2.083053 2.733871 3.903269 2.165503 11 C 2.763632 2.389702 1.454488 2.326198 4.248455 12 C 3.544737 3.501702 2.652672 3.423224 5.048995 13 H 4.405705 4.529073 3.716014 4.437467 5.882129 6 7 8 9 10 6 H 0.000000 7 H 1.771321 0.000000 8 H 1.771690 1.770801 0.000000 9 H 2.503684 3.072002 2.509474 0.000000 10 H 2.502035 2.509221 3.072087 1.773566 0.000000 11 C 4.858128 4.638515 4.714415 2.766022 2.636506 12 C 5.469858 5.487635 5.613177 3.379649 3.167948 13 H 6.168896 6.344011 6.499422 4.152168 3.905084 11 12 13 11 C 0.000000 12 C 1.199212 0.000000 13 H 2.263231 1.064067 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4027971 1.8375551 1.3200120 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8757597371 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.34D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001733 -0.001199 -0.000403 Rot= 1.000000 0.000292 0.000264 0.000387 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) = -344.627499264 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0039 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 6 -0.001272646 0.000143738 0.001074773 2 8 0.001273150 0.000050699 -0.001101373 3 6 0.001501653 -0.000787260 -0.001138640 4 8 -0.001506825 0.000594959 0.001177163 5 6 0.000000947 -0.000001738 -0.000019031 6 1 0.000000762 0.000003016 0.000006124 7 1 -0.000000251 0.000002079 0.000003228 8 1 0.000000091 0.000003257 0.000003487 9 1 0.000002492 -0.000002117 -0.000000264 10 1 0.000002975 -0.000001926 -0.000003263 11 6 -0.000001653 -0.000001925 -0.000000431 12 6 -0.000000892 -0.000002236 -0.000001326 13 1 0.000000198 -0.000000546 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506825 RMS 0.000595149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563262 RMS 0.000461570 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 29 out of 61 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= -1.71D-07 DEPred=-1.90D-07 R= 9.01D-01 Trust test= 9.01D-01 RLast= 1.30D-02 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00220 0.00271 0.02575 0.03979 0.04187 Eigenvalues --- 0.04789 0.04945 0.05415 0.05470 0.06549 Eigenvalues --- 0.08392 0.10478 0.13947 0.14586 0.15175 Eigenvalues --- 0.16425 0.17849 0.20889 0.24255 0.26260 Eigenvalues --- 0.29151 0.32055 0.33719 0.34306 0.34584 Eigenvalues --- 0.34615 0.35117 0.35259 0.38049 0.46579 Eigenvalues --- 0.91968 1.060331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.92067980D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87986 0.12014 Iteration 1 RMS(Cart)= 0.00066724 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74171 0.00000 -0.00001 0.00004 0.00003 2.74174 R2 2.85870 0.00000 -0.00001 0.00003 0.00002 2.85872 R3 2.06321 0.00000 -0.00001 0.00001 0.00000 2.06321 R4 2.06282 -0.00000 0.00000 -0.00001 -0.00001 2.06281 R5 2.54212 0.00000 0.00000 0.00003 0.00004 2.54216 R6 2.27225 -0.00000 0.00000 -0.00001 -0.00001 2.27224 R7 2.74858 0.00000 0.00000 0.00000 0.00001 2.74859 R8 2.06406 -0.00000 -0.00000 -0.00001 -0.00001 2.06404 R9 2.06168 0.00000 -0.00000 0.00001 0.00001 2.06168 R10 2.06143 -0.00000 0.00000 -0.00001 -0.00001 2.06142 R11 2.26618 0.00000 0.00000 -0.00000 0.00000 2.26618 R12 2.01080 0.00000 -0.00000 0.00000 0.00000 2.01080 A1 1.87101 -0.00002 -0.00001 -0.00006 -0.00008 1.87093 A2 1.89797 0.00000 0.00003 0.00001 0.00003 1.89801 A3 1.90620 0.00001 -0.00001 0.00003 0.00002 1.90622 A4 1.94591 0.00000 0.00000 -0.00001 -0.00000 1.94591 A5 1.94571 0.00001 0.00000 0.00002 0.00003 1.94573 A6 1.89616 -0.00000 -0.00001 0.00001 -0.00000 1.89615 A7 2.10706 -0.00004 0.00001 -0.00019 -0.00018 2.10687 A8 2.11054 0.00000 -0.00001 0.00001 0.00001 2.11055 A9 2.04459 -0.00001 -0.00000 -0.00005 -0.00005 2.04454 A10 2.12805 0.00001 0.00001 0.00003 0.00005 2.12809 A11 1.91273 -0.00000 -0.00001 0.00001 0.00000 1.91274 A12 1.93448 -0.00000 -0.00000 -0.00004 -0.00005 1.93443 A13 1.93543 -0.00000 0.00001 -0.00003 -0.00002 1.93542 A14 1.89283 0.00000 0.00000 0.00001 0.00001 1.89283 A15 1.89357 0.00000 0.00000 0.00006 0.00006 1.89363 A16 1.89378 0.00000 -0.00000 0.00000 -0.00000 1.89378 A17 3.19568 -0.00001 -0.00000 -0.00011 -0.00011 3.19556 A18 3.15422 -0.00000 -0.00001 0.00002 0.00002 3.15424 A19 3.15978 -0.00000 -0.00000 -0.00010 -0.00010 3.15968 A20 3.14669 -0.00000 -0.00002 0.00002 0.00001 3.14670 D1 -3.11152 0.00000 0.00089 0.00002 0.00091 -3.11061 D2 -1.00545 -0.00000 0.00090 -0.00002 0.00088 -1.00457 D3 1.06119 0.00000 0.00090 0.00001 0.00091 1.06210 D4 3.13851 -0.00000 0.00007 0.00002 0.00009 3.13860 D5 -1.05613 -0.00000 0.00006 0.00001 0.00007 -1.05606 D6 1.04845 -0.00000 0.00007 -0.00004 0.00002 1.04847 D7 1.06312 0.00000 0.00004 0.00005 0.00010 1.06321 D8 -3.13153 0.00000 0.00004 0.00004 0.00008 -3.13145 D9 -1.02695 -0.00000 0.00004 -0.00001 0.00003 -1.02691 D10 -1.05937 0.00000 0.00005 0.00003 0.00008 -1.05929 D11 1.02917 0.00000 0.00004 0.00002 0.00006 1.02923 D12 3.13375 -0.00000 0.00004 -0.00003 0.00002 3.13376 D13 2.93215 0.00256 0.00000 0.00000 0.00000 2.93215 D14 -0.21183 0.00134 -0.00002 0.00005 0.00003 -0.21180 D15 3.13909 -0.00128 -0.00002 0.00005 0.00003 3.13912 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002031 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-9.296269D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317052 -0.253539 0.667969 2 8 0 0.165952 1.057032 1.060560 3 6 0 1.025735 1.193607 2.086145 4 8 0 1.593197 2.235403 2.282246 5 6 0 -1.219652 -0.057151 -0.530039 6 1 0 -1.604338 -1.024277 -0.861225 7 1 0 -2.066183 0.582992 -0.277304 8 1 0 -0.674565 0.400065 -1.356964 9 1 0 0.539773 -0.884730 0.424064 10 1 0 -0.855101 -0.703570 1.504356 11 6 0 1.231070 0.033364 2.938915 12 6 0 1.440806 -0.885841 3.679983 13 1 0 1.635345 -1.693353 4.345054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450868 0.000000 3 C 2.430747 1.345252 0.000000 4 O 3.528424 2.217679 1.202417 0.000000 5 C 1.512772 2.385646 3.667503 4.590955 0.000000 6 H 2.142329 3.340513 4.530263 5.543568 1.092245 7 H 2.157031 2.645188 3.939378 4.761598 1.090997 8 H 2.157630 2.642442 3.921190 4.664232 1.090859 9 H 1.091806 2.077332 2.705209 3.781239 2.165820 10 H 1.091590 2.083080 2.734100 3.903439 2.165530 11 C 2.763366 2.389684 1.454491 2.326225 4.248279 12 C 3.544306 3.501626 2.652680 3.423311 5.048668 13 H 4.405210 4.528977 3.716024 4.437576 5.881726 6 7 8 9 10 6 H 0.000000 7 H 1.771322 0.000000 8 H 1.771719 1.770800 0.000000 9 H 2.503728 3.071992 2.509457 0.000000 10 H 2.502036 2.509238 3.072094 1.773562 0.000000 11 C 4.857901 4.638754 4.713862 2.765006 2.636881 12 C 5.469427 5.487856 5.612414 3.378294 3.168243 13 H 6.168350 6.344230 6.498546 4.150700 3.905324 11 12 13 11 C 0.000000 12 C 1.199212 0.000000 13 H 2.263232 1.064068 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4024034 1.8377827 1.3200894 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8787432804 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.34D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000237 0.000230 -0.000012 Rot= 1.000000 -0.000036 -0.000032 -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) = -344.627499272 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0039 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 6 -0.001275615 0.000156266 0.001045935 2 8 0.001285447 0.000028270 -0.001080617 3 6 0.001494959 -0.000783954 -0.001146284 4 8 -0.001504315 0.000597772 0.001181299 5 6 -0.000000534 -0.000001817 -0.000004290 6 1 -0.000000384 0.000000547 0.000001160 7 1 -0.000000396 0.000000476 0.000000339 8 1 -0.000000272 0.000000908 0.000001019 9 1 -0.000000647 0.000000532 0.000000189 10 1 0.000000800 0.000000591 -0.000000105 11 6 0.000000183 -0.000000290 0.000001243 12 6 0.000000315 0.000000890 0.000000335 13 1 0.000000460 -0.000000191 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504315 RMS 0.000593679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563282 RMS 0.000461528 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 29 out of 61 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= -8.04D-09 DEPred=-9.30D-09 R= 8.65D-01 Trust test= 8.65D-01 RLast= 1.60D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00221 0.00271 0.02578 0.03970 0.04191 Eigenvalues --- 0.04791 0.04943 0.05326 0.05455 0.06545 Eigenvalues --- 0.08413 0.10483 0.13955 0.14463 0.15206 Eigenvalues --- 0.16467 0.18303 0.21759 0.24114 0.27545 Eigenvalues --- 0.29489 0.32422 0.33674 0.34313 0.34573 Eigenvalues --- 0.34622 0.35128 0.35287 0.38049 0.48648 Eigenvalues --- 0.92019 1.060351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.05578916D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.94596 0.05404 0.00000 Iteration 1 RMS(Cart)= 0.00005758 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74174 0.00000 -0.00000 -0.00000 -0.00001 2.74174 R2 2.85872 0.00000 -0.00000 0.00001 0.00001 2.85873 R3 2.06321 -0.00000 -0.00000 -0.00000 -0.00000 2.06321 R4 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06280 R5 2.54216 0.00000 -0.00000 0.00000 0.00000 2.54216 R6 2.27224 0.00000 0.00000 -0.00000 0.00000 2.27224 R7 2.74859 0.00000 -0.00000 0.00000 -0.00000 2.74859 R8 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R9 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06169 R10 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R11 2.26618 -0.00000 -0.00000 -0.00000 -0.00000 2.26618 R12 2.01080 0.00000 -0.00000 0.00000 0.00000 2.01080 A1 1.87093 0.00000 0.00000 -0.00000 -0.00000 1.87093 A2 1.89801 -0.00000 -0.00000 -0.00000 -0.00000 1.89801 A3 1.90622 -0.00000 -0.00000 -0.00000 -0.00000 1.90622 A4 1.94591 -0.00000 0.00000 -0.00000 0.00000 1.94591 A5 1.94573 0.00000 -0.00000 0.00001 0.00001 1.94574 A6 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A7 2.10687 0.00001 0.00001 0.00003 0.00004 2.10691 A8 2.11055 -0.00000 -0.00000 -0.00001 -0.00001 2.11054 A9 2.04454 0.00001 0.00000 0.00000 0.00001 2.04455 A10 2.12809 -0.00000 -0.00000 0.00000 -0.00000 2.12809 A11 1.91274 -0.00000 -0.00000 -0.00000 -0.00000 1.91274 A12 1.93443 -0.00000 0.00000 -0.00001 -0.00000 1.93443 A13 1.93542 -0.00000 0.00000 -0.00000 -0.00000 1.93541 A14 1.89283 0.00000 -0.00000 -0.00000 -0.00000 1.89283 A15 1.89363 0.00000 -0.00000 0.00002 0.00001 1.89364 A16 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A17 3.19556 0.00000 0.00001 0.00001 0.00002 3.19558 A18 3.15424 0.00000 -0.00000 -0.00000 -0.00001 3.15424 A19 3.15968 -0.00000 0.00001 -0.00001 -0.00000 3.15968 A20 3.14670 -0.00000 -0.00000 -0.00001 -0.00001 3.14668 D1 -3.11061 0.00000 -0.00005 0.00000 -0.00004 -3.11066 D2 -1.00457 0.00000 -0.00005 0.00000 -0.00005 -1.00461 D3 1.06210 -0.00000 -0.00005 -0.00000 -0.00005 1.06205 D4 3.13860 0.00000 -0.00000 0.00001 0.00000 3.13860 D5 -1.05606 0.00000 -0.00000 -0.00000 -0.00001 -1.05607 D6 1.04847 -0.00000 -0.00000 -0.00001 -0.00001 1.04846 D7 1.06321 0.00000 -0.00001 0.00001 0.00000 1.06322 D8 -3.13145 0.00000 -0.00000 0.00000 -0.00000 -3.13145 D9 -1.02691 -0.00000 -0.00000 -0.00001 -0.00001 -1.02692 D10 -1.05929 0.00000 -0.00000 0.00001 0.00000 -1.05929 D11 1.02923 -0.00000 -0.00000 -0.00000 -0.00000 1.02922 D12 3.13376 -0.00000 -0.00000 -0.00001 -0.00001 3.13375 D13 2.93215 0.00256 -0.00000 0.00000 0.00000 2.93215 D14 -0.21180 0.00134 -0.00000 -0.00000 -0.00001 -0.21181 D15 3.13912 -0.00128 -0.00000 -0.00001 -0.00001 3.13911 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-5.283548D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4509 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5128 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3453 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2024 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4545 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.091 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1992 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.1966 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.7478 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.2182 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4924 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4823 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.6416 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7149 -DE/DX = 0.0 ! ! A8 A(2,3,4) 120.9254 -DE/DX = 0.0 ! ! A9 A(2,3,11) 117.1436 -DE/DX = 0.0 ! ! A10 A(4,3,11) 121.9308 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.5917 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8348 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8912 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4514 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4971 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5057 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 183.0924 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7249 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.0364 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2925 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.225 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -57.5575 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 60.8537 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.8286 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.508 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.0731 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.9177 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4189 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.8378 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.6931 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.9704 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.5514 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 168.0 -DE/DX = 0.0026 ! ! D14 D(1,2,3,11) -12.1353 -DE/DX = 0.0013 ! ! D15 D(2,3,4,11) 179.8581 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02596326 RMS(Int)= 0.00896211 Iteration 2 RMS(Cart)= 0.00076498 RMS(Int)= 0.00895381 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00895381 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00895381 Iteration 1 RMS(Cart)= 0.00890774 RMS(Int)= 0.00307525 Iteration 2 RMS(Cart)= 0.00305890 RMS(Int)= 0.00340410 Iteration 3 RMS(Cart)= 0.00105016 RMS(Int)= 0.00364740 Iteration 4 RMS(Cart)= 0.00036051 RMS(Int)= 0.00374279 Iteration 5 RMS(Cart)= 0.00012375 RMS(Int)= 0.00377679 Iteration 6 RMS(Cart)= 0.00004248 RMS(Int)= 0.00378861 Iteration 7 RMS(Cart)= 0.00001458 RMS(Int)= 0.00379268 Iteration 8 RMS(Cart)= 0.00000501 RMS(Int)= 0.00379408 Iteration 9 RMS(Cart)= 0.00000172 RMS(Int)= 0.00379456 Iteration 10 RMS(Cart)= 0.00000059 RMS(Int)= 0.00379472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331730 -0.250528 0.680366 2 8 0 0.181111 1.055968 1.048002 3 6 0 1.029691 1.194816 2.082581 4 8 0 1.540233 2.256401 2.324495 5 6 0 -1.211665 -0.059675 -0.535293 6 1 0 -1.617771 -1.024064 -0.848465 7 1 0 -2.044007 0.609027 -0.310739 8 1 0 -0.642712 0.362190 -1.364991 9 1 0 0.511019 -0.910341 0.464578 10 1 0 -0.893582 -0.665156 1.519460 11 6 0 1.245546 0.029619 2.925954 12 6 0 1.463538 -0.893597 3.659622 13 1 0 1.665316 -1.704659 4.318189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450895 0.000000 3 C 2.430781 1.345258 0.000000 4 O 3.534417 2.217585 1.202555 0.000000 5 C 1.512791 2.385647 3.667518 4.595165 0.000000 6 H 2.142331 3.340524 4.530288 5.549965 1.092265 7 H 2.157085 2.645201 3.939384 4.743952 1.091045 8 H 2.157688 2.642452 3.921218 4.686746 1.090906 9 H 1.091853 2.077401 2.705299 3.814030 2.165875 10 H 1.091638 2.083148 2.734151 3.886777 2.165593 11 C 2.758432 2.390212 1.454495 2.325328 4.245714 12 C 3.537301 3.502282 2.652688 3.422124 5.044745 13 H 4.397323 4.529685 3.716036 4.436267 5.877013 6 7 8 9 10 6 H 0.000000 7 H 1.771387 0.000000 8 H 1.771789 1.770876 0.000000 9 H 2.503749 3.072093 2.509533 0.000000 10 H 2.502065 2.509312 3.072203 1.773639 0.000000 11 C 4.853356 4.651134 4.699822 2.735219 2.652698 12 C 5.462082 5.506770 5.591067 3.334048 3.191942 13 H 6.159235 6.367040 6.472819 4.100446 3.932100 11 12 13 11 C 0.000000 12 C 1.199215 0.000000 13 H 2.263238 1.064071 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4002132 1.8400267 1.3197142 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8974141758 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.35D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.008065 0.019911 -0.005669 Rot= 0.999968 -0.004583 0.000096 -0.006491 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.627680895 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0039 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 6 -0.000260113 0.000003467 0.000181416 2 8 0.002235476 -0.000563188 -0.001362225 3 6 -0.004484497 0.001535661 0.003484851 4 8 0.001084682 -0.000357613 -0.001072396 5 6 -0.000046326 0.000017475 0.000013189 6 1 -0.000004397 0.000021330 0.000002815 7 1 0.000027096 -0.000014542 -0.000024076 8 1 -0.000012989 -0.000016156 0.000014558 9 1 -0.000214206 -0.000148458 -0.000029483 10 1 0.000076245 0.000201721 0.000072242 11 6 0.001636016 -0.000732997 -0.001324357 12 6 0.000046050 0.000012721 -0.000026115 13 1 -0.000083039 0.000040580 0.000069582 ------------------------------------------------------------------- Cartesian Forces: Max 0.004484497 RMS 0.001126013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002604854 RMS 0.000512034 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00221 0.00271 0.02578 0.03970 0.04191 Eigenvalues --- 0.04792 0.04943 0.05326 0.05456 0.06545 Eigenvalues --- 0.08412 0.10483 0.13955 0.14462 0.15206 Eigenvalues --- 0.16467 0.18312 0.21758 0.24114 0.27540 Eigenvalues --- 0.29489 0.32423 0.33675 0.34313 0.34573 Eigenvalues --- 0.34622 0.35128 0.35287 0.38049 0.48672 Eigenvalues --- 0.92018 1.060351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.54587612D-04 EMin= 2.21270514D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02278150 RMS(Int)= 0.00023071 Iteration 2 RMS(Cart)= 0.00033234 RMS(Int)= 0.00009787 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009787 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74179 0.00004 0.00000 -0.00027 -0.00027 2.74152 R2 2.85876 0.00002 0.00000 0.00016 0.00016 2.85892 R3 2.06330 -0.00007 0.00000 -0.00033 -0.00033 2.06297 R4 2.06290 -0.00006 0.00000 -0.00009 -0.00009 2.06281 R5 2.54217 -0.00021 0.00000 -0.00079 -0.00079 2.54138 R6 2.27250 -0.00007 0.00000 -0.00001 -0.00001 2.27249 R7 2.74860 0.00004 0.00000 0.00003 0.00003 2.74863 R8 2.06408 -0.00002 0.00000 -0.00008 -0.00008 2.06401 R9 2.06178 -0.00004 0.00000 -0.00015 -0.00015 2.06163 R10 2.06151 -0.00002 0.00000 -0.00003 -0.00003 2.06149 R11 2.26619 -0.00002 0.00000 -0.00002 -0.00002 2.26616 R12 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A1 1.87089 -0.00001 0.00000 -0.00029 -0.00029 1.87060 A2 1.89802 0.00025 0.00000 0.00234 0.00234 1.90036 A3 1.90623 -0.00022 0.00000 -0.00197 -0.00197 1.90426 A4 1.94591 -0.00011 0.00000 0.00007 0.00007 1.94599 A5 1.94575 0.00010 0.00000 0.00010 0.00009 1.94584 A6 1.89615 -0.00001 0.00000 -0.00023 -0.00023 1.89592 A7 2.10688 0.00029 0.00000 0.00235 0.00235 2.10923 A8 2.11020 -0.00017 0.00000 -0.00017 -0.00056 2.10964 A9 2.04526 0.00000 0.00000 0.00092 0.00054 2.04579 A10 2.12650 0.00029 0.00000 0.00163 0.00125 2.12775 A11 1.91269 0.00001 0.00000 0.00007 0.00007 1.91277 A12 1.93443 0.00002 0.00000 0.00019 0.00019 1.93462 A13 1.93542 -0.00000 0.00000 -0.00021 -0.00021 1.93522 A14 1.89285 -0.00001 0.00000 0.00015 0.00015 1.89300 A15 1.89366 -0.00001 0.00000 -0.00011 -0.00011 1.89355 A16 1.89378 -0.00001 0.00000 -0.00009 -0.00009 1.89369 A17 3.19558 -0.00000 0.00000 0.00168 0.00168 3.19726 A18 3.15424 -0.00004 0.00000 -0.00033 -0.00033 3.15391 A19 3.15968 0.00030 0.00000 0.00051 0.00051 3.16019 A20 3.14668 0.00015 0.00000 -0.00003 -0.00003 3.14666 D1 -3.11066 -0.00002 0.00000 -0.00918 -0.00918 -3.11983 D2 -1.00462 -0.00001 0.00000 -0.00794 -0.00794 -1.01257 D3 1.06206 -0.00001 0.00000 -0.00800 -0.00800 1.05405 D4 3.13860 0.00016 0.00000 0.00189 0.00189 3.14049 D5 -1.05607 0.00016 0.00000 0.00224 0.00224 -1.05383 D6 1.04847 0.00016 0.00000 0.00211 0.00211 1.05058 D7 1.06322 -0.00008 0.00000 -0.00082 -0.00082 1.06240 D8 -3.13145 -0.00007 0.00000 -0.00047 -0.00047 -3.13192 D9 -1.02692 -0.00008 0.00000 -0.00060 -0.00060 -1.02751 D10 -1.05930 -0.00007 0.00000 -0.00064 -0.00064 -1.05993 D11 1.02921 -0.00006 0.00000 -0.00029 -0.00029 1.02893 D12 3.13375 -0.00006 0.00000 -0.00042 -0.00042 3.13334 D13 3.03687 -0.00030 0.00000 0.00000 0.00000 3.03687 D14 -0.15702 0.00220 0.00000 0.05086 0.05085 -0.10617 D15 3.08683 0.00260 0.00000 0.05324 0.05325 3.14008 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.055473 0.001800 NO RMS Displacement 0.022795 0.001200 NO Predicted change in Energy=-1.280491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342726 -0.248626 0.688329 2 8 0 0.181883 1.055512 1.047057 3 6 0 1.011147 1.200605 2.095803 4 8 0 1.530697 2.259589 2.329783 5 6 0 -1.205381 -0.060709 -0.540209 6 1 0 -1.621422 -1.023082 -0.846319 7 1 0 -2.030548 0.622611 -0.334343 8 1 0 -0.620431 0.342428 -1.368073 9 1 0 0.492488 -0.923420 0.491274 10 1 0 -0.920388 -0.644102 1.525871 11 6 0 1.245632 0.029162 2.925468 12 6 0 1.479364 -0.897748 3.649549 13 1 0 1.694671 -1.712218 4.299569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450750 0.000000 3 C 2.431918 1.344841 0.000000 4 O 3.534860 2.216864 1.202550 0.000000 5 C 1.512875 2.385344 3.667761 4.594210 0.000000 6 H 2.142426 3.340260 4.531146 5.549722 1.092225 7 H 2.157233 2.643959 3.935936 4.739170 1.090966 8 H 2.157603 2.642924 3.923894 4.687963 1.090892 9 H 1.091677 2.078832 2.712010 3.819626 2.165869 10 H 1.091592 2.081574 2.731043 3.884008 2.165700 11 C 2.757687 2.390268 1.454512 2.326136 4.245758 12 C 3.536976 3.503091 2.652629 3.422455 5.046045 13 H 4.397061 4.530749 3.715956 4.436462 5.878881 6 7 8 9 10 6 H 0.000000 7 H 1.771386 0.000000 8 H 1.771674 1.770742 0.000000 9 H 2.503538 3.072062 2.509608 0.000000 10 H 2.502471 2.509465 3.072154 1.773310 0.000000 11 C 4.853204 4.659603 4.691995 2.720283 2.665295 12 C 5.462913 5.522895 5.578863 3.308970 3.214522 13 H 6.160482 6.387630 6.457820 4.070695 3.958889 11 12 13 11 C 0.000000 12 C 1.199203 0.000000 13 H 2.263227 1.064069 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4003182 1.8401194 1.3194830 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.9017442668 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.36D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001140 0.006435 -0.000039 Rot= 0.999997 -0.001499 -0.000200 -0.002157 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) = -344.627808698 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0039 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 6 -0.000643907 0.000115838 0.000502119 2 8 0.000680423 -0.000023536 -0.000545770 3 6 0.000769558 -0.000289838 -0.000539305 4 8 -0.000799535 0.000217916 0.000574331 5 6 0.000002461 0.000001439 0.000036659 6 1 0.000000118 -0.000005755 -0.000006606 7 1 -0.000002110 -0.000001809 -0.000004594 8 1 0.000000974 -0.000006523 -0.000000214 9 1 0.000003786 -0.000004197 -0.000007749 10 1 -0.000006583 0.000000067 0.000015635 11 6 0.000003060 0.000005760 -0.000021866 12 6 -0.000007939 -0.000011323 -0.000003636 13 1 -0.000000304 0.000001959 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799535 RMS 0.000296468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001297414 RMS 0.000235103 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 30 out of 61 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= -1.28D-04 DEPred=-1.28D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 7.5944D-01 2.2587D-01 Trust test= 9.98D-01 RLast= 7.53D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00271 0.02578 0.03971 0.04201 Eigenvalues --- 0.04791 0.04942 0.05328 0.05454 0.06543 Eigenvalues --- 0.08410 0.10482 0.13952 0.14464 0.15206 Eigenvalues --- 0.16467 0.18304 0.21762 0.24113 0.27548 Eigenvalues --- 0.29498 0.32431 0.33675 0.34313 0.34573 Eigenvalues --- 0.34622 0.35128 0.35294 0.38049 0.48645 Eigenvalues --- 0.92017 1.060361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.15950983D-07 EMin= 2.21003625D-03 Quartic linear search produced a step of 0.00397. Iteration 1 RMS(Cart)= 0.00271029 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74152 0.00001 -0.00000 0.00009 0.00009 2.74161 R2 2.85892 -0.00002 0.00000 -0.00007 -0.00007 2.85885 R3 2.06297 0.00001 -0.00000 0.00004 0.00003 2.06301 R4 2.06281 0.00002 -0.00000 0.00000 0.00000 2.06281 R5 2.54138 -0.00002 -0.00000 0.00005 0.00004 2.54143 R6 2.27249 -0.00004 -0.00000 -0.00005 -0.00005 2.27244 R7 2.74863 -0.00001 0.00000 -0.00000 -0.00000 2.74863 R8 2.06401 0.00001 -0.00000 0.00002 0.00001 2.06402 R9 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 R10 2.06149 -0.00000 -0.00000 0.00000 0.00000 2.06149 R11 2.26616 0.00000 -0.00000 0.00000 0.00000 2.26617 R12 2.01080 -0.00000 -0.00000 -0.00000 -0.00000 2.01080 A1 1.87060 0.00003 -0.00000 0.00014 0.00013 1.87074 A2 1.90036 -0.00001 0.00001 -0.00015 -0.00014 1.90022 A3 1.90426 -0.00001 -0.00001 0.00003 0.00002 1.90429 A4 1.94599 -0.00001 0.00000 -0.00004 -0.00004 1.94594 A5 1.94584 -0.00001 0.00000 -0.00004 -0.00004 1.94580 A6 1.89592 0.00001 -0.00000 0.00006 0.00006 1.89598 A7 2.10923 -0.00015 0.00001 -0.00049 -0.00048 2.10876 A8 2.10964 0.00003 -0.00000 0.00004 0.00003 2.10968 A9 2.04579 -0.00005 0.00000 -0.00006 -0.00005 2.04574 A10 2.12775 0.00003 0.00000 0.00002 0.00002 2.12777 A11 1.91277 0.00000 0.00000 -0.00000 -0.00000 1.91277 A12 1.93462 0.00001 0.00000 0.00007 0.00008 1.93469 A13 1.93522 -0.00000 -0.00000 -0.00001 -0.00001 1.93520 A14 1.89300 -0.00000 0.00000 0.00002 0.00002 1.89302 A15 1.89355 -0.00000 -0.00000 -0.00010 -0.00010 1.89345 A16 1.89369 -0.00000 -0.00000 0.00002 0.00002 1.89370 A17 3.19726 -0.00003 0.00001 -0.00017 -0.00017 3.19709 A18 3.15391 0.00000 -0.00000 0.00012 0.00012 3.15403 A19 3.16019 0.00000 0.00000 0.00006 0.00007 3.16025 A20 3.14666 0.00000 -0.00000 0.00008 0.00008 3.14674 D1 -3.11983 -0.00001 -0.00004 -0.00392 -0.00396 -3.12379 D2 -1.01257 -0.00001 -0.00003 -0.00398 -0.00401 -1.01657 D3 1.05405 -0.00001 -0.00003 -0.00397 -0.00400 1.05006 D4 3.14049 0.00000 0.00001 -0.00033 -0.00033 3.14017 D5 -1.05383 0.00000 0.00001 -0.00026 -0.00025 -1.05408 D6 1.05058 0.00001 0.00001 -0.00020 -0.00019 1.05039 D7 1.06240 -0.00001 -0.00000 -0.00021 -0.00022 1.06219 D8 -3.13192 -0.00000 -0.00000 -0.00014 -0.00014 -3.13207 D9 -1.02751 -0.00000 -0.00000 -0.00008 -0.00008 -1.02759 D10 -1.05993 -0.00000 -0.00000 -0.00023 -0.00024 -1.06017 D11 1.02893 -0.00000 -0.00000 -0.00016 -0.00017 1.02876 D12 3.13334 0.00000 -0.00000 -0.00010 -0.00010 3.13323 D13 3.03687 0.00130 0.00000 0.00000 -0.00000 3.03687 D14 -0.10617 0.00069 0.00020 0.00006 0.00026 -0.10590 D15 3.14008 -0.00064 0.00021 0.00006 0.00028 3.14035 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008237 0.001800 NO RMS Displacement 0.002711 0.001200 NO Predicted change in Energy=-1.085235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340572 -0.248688 0.687124 2 8 0 0.183772 1.055673 1.045619 3 6 0 1.011624 1.200778 2.095507 4 8 0 1.531315 2.259578 2.329874 5 6 0 -1.206113 -0.060827 -0.539349 6 1 0 -1.621705 -1.023453 -0.845300 7 1 0 -2.031606 0.621417 -0.331244 8 1 0 -0.623403 0.343510 -1.368209 9 1 0 0.494869 -0.922541 0.487729 10 1 0 -0.916029 -0.645265 1.525665 11 6 0 1.244629 0.029400 2.925679 12 6 0 1.477010 -0.897570 3.650121 13 1 0 1.691194 -1.712012 4.300545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450798 0.000000 3 C 2.431652 1.344864 0.000000 4 O 3.534684 2.216883 1.202524 0.000000 5 C 1.512841 2.385472 3.667761 4.594587 0.000000 6 H 2.142401 3.340372 4.531001 5.549915 1.092232 7 H 2.157255 2.644282 3.935229 4.739148 1.090964 8 H 2.157564 2.642967 3.924991 4.689344 1.090893 9 H 1.091695 2.078787 2.713018 3.820157 2.165821 10 H 1.091593 2.081634 2.729183 3.882571 2.165640 11 C 2.757050 2.390247 1.454511 2.326127 4.245079 12 C 3.536100 3.503006 2.652634 3.422511 5.044893 13 H 4.396157 4.530667 3.715958 4.436511 5.877531 6 7 8 9 10 6 H 0.000000 7 H 1.771403 0.000000 8 H 1.771617 1.770753 0.000000 9 H 2.503405 3.072068 2.509566 0.000000 10 H 2.502494 2.509403 3.072102 1.773366 0.000000 11 C 4.852283 4.657440 4.693153 2.722486 2.661514 12 C 5.461381 5.519870 5.579932 3.311487 3.209923 13 H 6.158663 6.384167 6.458893 4.073330 3.954177 11 12 13 11 C 0.000000 12 C 1.199204 0.000000 13 H 2.263226 1.064069 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992565 1.8406226 1.3196538 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.9088629885 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.36D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000876 -0.000396 -0.000318 Rot= 1.000000 0.000141 0.000139 0.000200 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) = -344.627808810 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0039 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 6 -0.000666915 0.000125034 0.000500759 2 8 0.000667205 -0.000076076 -0.000517447 3 6 0.000789454 -0.000303669 -0.000576825 4 8 -0.000792559 0.000255058 0.000588406 5 6 0.000008581 0.000006025 0.000009280 6 1 -0.000000670 -0.000002461 -0.000000026 7 1 -0.000001551 -0.000001140 -0.000002075 8 1 -0.000001328 -0.000000928 -0.000001841 9 1 -0.000000929 -0.000001312 0.000000229 10 1 -0.000000398 -0.000002025 0.000001764 11 6 0.000000245 0.000002912 -0.000002135 12 6 -0.000000770 -0.000001193 -0.000000119 13 1 -0.000000364 -0.000000225 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792559 RMS 0.000300330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001305654 RMS 0.000235067 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 30 out of 61 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= -1.12D-07 DEPred=-1.09D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.97D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00226 0.00271 0.02578 0.03964 0.04198 Eigenvalues --- 0.04797 0.04930 0.05320 0.05462 0.06549 Eigenvalues --- 0.08386 0.10486 0.13951 0.14447 0.15215 Eigenvalues --- 0.16448 0.18297 0.21540 0.24192 0.27001 Eigenvalues --- 0.29571 0.32201 0.33647 0.34313 0.34572 Eigenvalues --- 0.34610 0.35110 0.35135 0.38049 0.48268 Eigenvalues --- 0.91905 1.060311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.62401255D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98839 0.01161 Iteration 1 RMS(Cart)= 0.00008095 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74161 0.00000 -0.00000 0.00002 0.00001 2.74162 R2 2.85885 -0.00001 0.00000 -0.00002 -0.00002 2.85883 R3 2.06301 0.00000 -0.00000 0.00000 0.00000 2.06301 R4 2.06281 0.00000 -0.00000 0.00001 0.00001 2.06282 R5 2.54143 -0.00000 -0.00000 0.00001 0.00001 2.54143 R6 2.27244 -0.00000 0.00000 -0.00001 -0.00000 2.27244 R7 2.74863 -0.00000 0.00000 -0.00000 -0.00000 2.74862 R8 2.06402 0.00000 -0.00000 0.00001 0.00001 2.06403 R9 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R10 2.06149 0.00000 -0.00000 0.00000 0.00000 2.06149 R11 2.26617 0.00000 -0.00000 0.00000 0.00000 2.26617 R12 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A1 1.87074 -0.00000 -0.00000 0.00000 0.00000 1.87074 A2 1.90022 0.00000 0.00000 0.00001 0.00001 1.90023 A3 1.90429 0.00000 -0.00000 0.00000 0.00000 1.90429 A4 1.94594 -0.00000 0.00000 -0.00000 -0.00000 1.94594 A5 1.94580 0.00000 0.00000 0.00001 0.00001 1.94581 A6 1.89598 -0.00000 -0.00000 -0.00001 -0.00001 1.89597 A7 2.10876 -0.00001 0.00001 -0.00003 -0.00003 2.10873 A8 2.10968 0.00000 -0.00000 0.00001 0.00001 2.10969 A9 2.04574 -0.00001 0.00000 -0.00002 -0.00002 2.04572 A10 2.12777 0.00000 -0.00000 0.00001 0.00001 2.12778 A11 1.91277 -0.00000 0.00000 -0.00002 -0.00002 1.91275 A12 1.93469 0.00000 -0.00000 0.00003 0.00003 1.93472 A13 1.93520 0.00000 0.00000 0.00002 0.00002 1.93523 A14 1.89302 -0.00000 -0.00000 -0.00002 -0.00002 1.89300 A15 1.89345 -0.00000 0.00000 -0.00002 -0.00002 1.89343 A16 1.89370 -0.00000 -0.00000 -0.00000 -0.00000 1.89370 A17 3.19709 -0.00000 0.00000 -0.00007 -0.00006 3.19703 A18 3.15403 -0.00000 -0.00000 0.00001 0.00001 3.15403 A19 3.16025 -0.00000 -0.00000 -0.00001 -0.00001 3.16024 A20 3.14674 -0.00000 -0.00000 0.00000 0.00000 3.14674 D1 -3.12379 0.00000 0.00005 0.00001 0.00005 -3.12374 D2 -1.01657 -0.00000 0.00005 0.00001 0.00005 -1.01652 D3 1.05006 -0.00000 0.00005 -0.00000 0.00004 1.05010 D4 3.14017 0.00000 0.00000 -0.00000 0.00000 3.14017 D5 -1.05408 -0.00000 0.00000 -0.00001 -0.00001 -1.05410 D6 1.05039 0.00000 0.00000 0.00002 0.00002 1.05041 D7 1.06219 -0.00000 0.00000 -0.00001 -0.00000 1.06218 D8 -3.13207 -0.00000 0.00000 -0.00002 -0.00002 -3.13208 D9 -1.02759 0.00000 0.00000 0.00001 0.00001 -1.02758 D10 -1.06017 0.00000 0.00000 0.00001 0.00001 -1.06016 D11 1.02876 -0.00000 0.00000 -0.00001 -0.00000 1.02876 D12 3.13323 0.00000 0.00000 0.00002 0.00003 3.13326 D13 3.03687 0.00131 0.00000 0.00000 -0.00000 3.03687 D14 -0.10590 0.00068 -0.00000 0.00001 0.00000 -0.10590 D15 3.14035 -0.00065 -0.00000 0.00001 0.00000 3.14036 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-6.092380D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4508 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5128 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3449 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2025 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4545 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.091 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1992 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.1852 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.8748 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.1075 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4943 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.486 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.6318 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8228 -DE/DX = 0.0 ! ! A8 A(2,3,4) 120.8755 -DE/DX = 0.0 ! ! A9 A(2,3,11) 117.2122 -DE/DX = 0.0 ! ! A10 A(4,3,11) 121.9122 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.5934 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8498 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8789 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.462 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4864 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5013 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 183.1799 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7124 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.069 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2948 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.98 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -58.2454 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 60.1639 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.9183 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.3946 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.1827 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.8588 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4541 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.8768 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.7433 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.9437 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.5211 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 174.0 -DE/DX = 0.0013 ! ! D14 D(1,2,3,11) -6.0678 -DE/DX = 0.0007 ! ! D15 D(2,3,4,11) 179.9289 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02590948 RMS(Int)= 0.00895999 Iteration 2 RMS(Cart)= 0.00076843 RMS(Int)= 0.00895166 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00895166 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00895166 Iteration 1 RMS(Cart)= 0.00889124 RMS(Int)= 0.00307308 Iteration 2 RMS(Cart)= 0.00305241 RMS(Int)= 0.00340165 Iteration 3 RMS(Cart)= 0.00104752 RMS(Int)= 0.00364460 Iteration 4 RMS(Cart)= 0.00035945 RMS(Int)= 0.00373980 Iteration 5 RMS(Cart)= 0.00012333 RMS(Int)= 0.00377372 Iteration 6 RMS(Cart)= 0.00004232 RMS(Int)= 0.00378550 Iteration 7 RMS(Cart)= 0.00001452 RMS(Int)= 0.00378956 Iteration 8 RMS(Cart)= 0.00000498 RMS(Int)= 0.00379095 Iteration 9 RMS(Cart)= 0.00000171 RMS(Int)= 0.00379143 Iteration 10 RMS(Cart)= 0.00000059 RMS(Int)= 0.00379160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355861 -0.244919 0.698573 2 8 0 0.199138 1.052950 1.033890 3 6 0 1.015548 1.200601 2.092359 4 8 0 1.475992 2.276136 2.370937 5 6 0 -1.198140 -0.063084 -0.544889 6 1 0 -1.635739 -1.021141 -0.834131 7 1 0 -2.007411 0.646279 -0.365460 8 1 0 -0.592600 0.305101 -1.374296 9 1 0 0.463438 -0.945976 0.527777 10 1 0 -0.954087 -0.605340 1.537566 11 6 0 1.260044 0.025485 2.913900 12 6 0 1.501336 -0.904500 3.631538 13 1 0 1.723330 -1.721593 4.275996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450836 0.000000 3 C 2.431651 1.344873 0.000000 4 O 3.536694 2.216807 1.202659 0.000000 5 C 1.512845 2.385469 3.667751 4.596192 0.000000 6 H 2.142380 3.340378 4.530982 5.552239 1.092257 7 H 2.157317 2.644319 3.935280 4.720000 1.091013 8 H 2.157627 2.643007 3.925017 4.710714 1.090942 9 H 1.091743 2.078872 2.713031 3.847663 2.165861 10 H 1.091644 2.081717 2.729228 3.860401 2.165692 11 C 2.755347 2.390741 1.454512 2.325268 4.244260 12 C 3.533625 3.503585 2.652643 3.421433 5.043580 13 H 4.393353 4.531280 3.715972 4.435343 5.875932 6 7 8 9 10 6 H 0.000000 7 H 1.771462 0.000000 8 H 1.771676 1.770831 0.000000 9 H 2.503396 3.072172 2.509641 0.000000 10 H 2.502495 2.509491 3.072217 1.773438 0.000000 11 C 4.850641 4.670744 4.679648 2.696646 2.682278 12 C 5.458667 5.540055 5.559324 3.272962 3.240883 13 H 6.155272 6.408460 6.434036 4.029646 3.989184 11 12 13 11 C 0.000000 12 C 1.199208 0.000000 13 H 2.263233 1.064072 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3995172 1.8412538 1.3195275 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.9150168005 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.37D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007859 0.018505 -0.005385 Rot= 0.999968 -0.004582 0.000083 -0.006503 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.627785569 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0039 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 6 0.000427632 -0.000120819 -0.000320275 2 8 0.001502601 -0.000450322 -0.000930918 3 6 -0.005387972 0.001587225 0.004015061 4 8 0.001976360 -0.000508845 -0.001567685 5 6 -0.000046023 0.000021338 0.000019816 6 1 -0.000003694 0.000016677 0.000003144 7 1 0.000028263 -0.000017995 -0.000019727 8 1 -0.000009038 -0.000018395 0.000019201 9 1 -0.000202082 -0.000145550 -0.000037316 10 1 0.000075032 0.000210713 0.000098523 11 6 0.001686779 -0.000605033 -0.001321987 12 6 0.000040159 -0.000002664 -0.000024745 13 1 -0.000088018 0.000033670 0.000066909 ------------------------------------------------------------------- Cartesian Forces: Max 0.005387972 RMS 0.001271213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003255121 RMS 0.000582823 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00226 0.00272 0.02578 0.03964 0.04198 Eigenvalues --- 0.04798 0.04930 0.05319 0.05462 0.06549 Eigenvalues --- 0.08386 0.10486 0.13951 0.14446 0.15216 Eigenvalues --- 0.16447 0.18309 0.21538 0.24192 0.26997 Eigenvalues --- 0.29571 0.32203 0.33647 0.34313 0.34573 Eigenvalues --- 0.34610 0.35111 0.35135 0.38049 0.48291 Eigenvalues --- 0.91904 1.060311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.54215586D-04 EMin= 2.26260321D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02025541 RMS(Int)= 0.00020502 Iteration 2 RMS(Cart)= 0.00032883 RMS(Int)= 0.00009802 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009802 Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74168 0.00000 0.00000 -0.00015 -0.00015 2.74153 R2 2.85886 -0.00000 0.00000 -0.00009 -0.00009 2.85877 R3 2.06310 -0.00005 0.00000 -0.00026 -0.00026 2.06284 R4 2.06291 -0.00003 0.00000 0.00002 0.00002 2.06292 R5 2.54144 -0.00010 0.00000 -0.00031 -0.00031 2.54113 R6 2.27270 -0.00006 0.00000 -0.00015 -0.00015 2.27255 R7 2.74863 0.00002 0.00000 -0.00001 -0.00001 2.74862 R8 2.06407 -0.00001 0.00000 -0.00001 -0.00001 2.06405 R9 2.06172 -0.00004 0.00000 -0.00016 -0.00016 2.06156 R10 2.06158 -0.00003 0.00000 -0.00001 -0.00001 2.06158 R11 2.26617 -0.00001 0.00000 -0.00001 -0.00001 2.26617 R12 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A1 1.87069 0.00001 0.00000 -0.00008 -0.00008 1.87061 A2 1.90025 0.00024 0.00000 0.00224 0.00224 1.90249 A3 1.90430 -0.00025 0.00000 -0.00206 -0.00206 1.90225 A4 1.94594 -0.00011 0.00000 -0.00004 -0.00004 1.94590 A5 1.94581 0.00011 0.00000 0.00012 0.00012 1.94593 A6 1.89597 -0.00000 0.00000 -0.00017 -0.00017 1.89580 A7 2.10870 0.00009 0.00000 0.00110 0.00110 2.10979 A8 2.10936 0.00001 0.00000 0.00044 0.00006 2.10941 A9 2.04641 -0.00014 0.00000 0.00021 -0.00018 2.04623 A10 2.12624 0.00027 0.00000 0.00169 0.00130 2.12754 A11 1.91271 0.00001 0.00000 -0.00006 -0.00006 1.91264 A12 1.93473 0.00002 0.00000 0.00039 0.00039 1.93511 A13 1.93523 -0.00001 0.00000 -0.00009 -0.00009 1.93514 A14 1.89302 -0.00001 0.00000 0.00011 0.00011 1.89312 A15 1.89344 -0.00000 0.00000 -0.00029 -0.00029 1.89315 A16 1.89370 -0.00000 0.00000 -0.00006 -0.00006 1.89365 A17 3.19703 -0.00005 0.00000 0.00058 0.00058 3.19761 A18 3.15403 -0.00005 0.00000 -0.00019 -0.00019 3.15384 A19 3.16024 0.00029 0.00000 0.00029 0.00029 3.16053 A20 3.14674 0.00014 0.00000 0.00003 0.00003 3.14677 D1 -3.12374 -0.00002 0.00000 -0.01336 -0.01336 -3.13710 D2 -1.01653 -0.00001 0.00000 -0.01220 -0.01220 -1.02873 D3 1.05011 -0.00002 0.00000 -0.01229 -0.01229 1.03782 D4 3.14017 0.00016 0.00000 0.00173 0.00173 -3.14129 D5 -1.05410 0.00016 0.00000 0.00206 0.00206 -1.05204 D6 1.05041 0.00016 0.00000 0.00219 0.00219 1.05260 D7 1.06219 -0.00008 0.00000 -0.00093 -0.00093 1.06126 D8 -3.13208 -0.00007 0.00000 -0.00060 -0.00060 -3.13268 D9 -1.02757 -0.00007 0.00000 -0.00047 -0.00047 -1.02804 D10 -1.06017 -0.00007 0.00000 -0.00076 -0.00076 -1.06093 D11 1.02875 -0.00007 0.00000 -0.00043 -0.00043 1.02832 D12 3.13326 -0.00007 0.00000 -0.00030 -0.00030 3.13296 D13 3.14159 -0.00160 0.00000 0.00000 0.00000 -3.14159 D14 -0.05115 0.00152 0.00000 0.05090 0.05087 -0.00027 D15 3.08807 0.00326 0.00000 0.05321 0.05323 3.14131 Item Value Threshold Converged? Maximum Force 0.002455 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.048841 0.001800 NO RMS Displacement 0.020258 0.001200 NO Predicted change in Energy=-1.279070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364841 -0.242960 0.704741 2 8 0 0.202016 1.051721 1.032099 3 6 0 0.997417 1.205499 2.105381 4 8 0 1.467098 2.278889 2.376378 5 6 0 -1.192607 -0.064231 -0.548817 6 1 0 -1.639999 -1.019713 -0.831491 7 1 0 -1.993977 0.657818 -0.385796 8 1 0 -0.574128 0.286092 -1.376409 9 1 0 0.446038 -0.957218 0.550091 10 1 0 -0.975874 -0.585221 1.542119 11 6 0 1.259644 0.025433 2.914250 12 6 0 1.515024 -0.907966 3.622514 13 1 0 1.749175 -1.728141 4.258700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450755 0.000000 3 C 2.432195 1.344710 0.000000 4 O 3.536961 2.216632 1.202583 0.000000 5 C 1.512795 2.385292 3.667859 4.595760 0.000000 6 H 2.142285 3.340184 4.531308 5.552049 1.092250 7 H 2.157488 2.643477 3.931203 4.715561 1.090928 8 H 2.157517 2.643765 3.929112 4.713942 1.090940 9 H 1.091607 2.080316 2.720347 3.853605 2.165683 10 H 1.091652 2.080174 2.723568 3.855804 2.165737 11 C 2.755524 2.390467 1.454505 2.326027 4.244338 12 C 3.534052 3.503514 2.652610 3.422162 5.044121 13 H 4.393797 4.531256 3.715934 4.436100 5.876640 6 7 8 9 10 6 H 0.000000 7 H 1.771455 0.000000 8 H 1.771480 1.770724 0.000000 9 H 2.502844 3.072117 2.509574 0.000000 10 H 2.502772 2.509688 3.072196 1.773228 0.000000 11 C 4.850859 4.677206 4.673372 2.686411 2.693173 12 C 5.459379 5.552595 5.547932 3.253450 3.261408 13 H 6.156169 6.424588 6.419448 4.005779 4.013972 11 12 13 11 C 0.000000 12 C 1.199204 0.000000 13 H 2.263230 1.064071 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3988108 1.8412314 1.3193920 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.9137880410 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.37D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000096 0.005588 -0.000042 Rot= 0.999997 -0.001338 -0.000058 -0.001943 Ang= -0.27 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) = -344.627913308 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0039 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 6 0.000027463 -0.000004401 0.000037929 2 8 0.000020229 0.000039439 -0.000027576 3 6 -0.000012445 0.000012485 0.000052164 4 8 -0.000010004 -0.000024088 -0.000026948 5 6 -0.000033817 -0.000026108 -0.000028812 6 1 -0.000000391 0.000005827 -0.000002953 7 1 0.000002495 0.000002596 0.000007974 8 1 0.000007355 -0.000001098 0.000014760 9 1 0.000011168 0.000001865 -0.000006913 10 1 -0.000001539 0.000010522 0.000002093 11 6 -0.000005899 -0.000015661 -0.000017014 12 6 -0.000005651 -0.000004705 -0.000006075 13 1 0.000001036 0.000003327 0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052164 RMS 0.000018530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126074 RMS 0.000022795 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 31 out of 61 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= -1.28D-04 DEPred=-1.28D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 7.5944D-01 2.3098D-01 Trust test= 9.99D-01 RLast= 7.70D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00271 0.02578 0.03965 0.04203 Eigenvalues --- 0.04793 0.04940 0.05319 0.05459 0.06547 Eigenvalues --- 0.08387 0.10485 0.13951 0.14449 0.15216 Eigenvalues --- 0.16448 0.18299 0.21542 0.24191 0.26997 Eigenvalues --- 0.29574 0.32201 0.33647 0.34313 0.34572 Eigenvalues --- 0.34610 0.35111 0.35135 0.38049 0.48263 Eigenvalues --- 0.91904 1.060311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.68678159D-07 EMin= 2.25953213D-03 Quartic linear search produced a step of 0.00526. Iteration 1 RMS(Cart)= 0.00232399 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74153 -0.00000 -0.00000 0.00005 0.00005 2.74158 R2 2.85877 0.00002 -0.00000 0.00006 0.00006 2.85883 R3 2.06284 0.00001 -0.00000 0.00004 0.00003 2.06287 R4 2.06292 -0.00000 0.00000 -0.00003 -0.00003 2.06289 R5 2.54113 -0.00002 -0.00000 0.00005 0.00005 2.54119 R6 2.27255 -0.00003 -0.00000 -0.00005 -0.00005 2.27250 R7 2.74862 -0.00000 -0.00000 0.00001 0.00001 2.74863 R8 2.06405 -0.00000 -0.00000 -0.00001 -0.00001 2.06404 R9 2.06156 0.00000 -0.00000 0.00000 0.00000 2.06156 R10 2.06158 -0.00001 -0.00000 -0.00002 -0.00002 2.06156 R11 2.26617 -0.00000 -0.00000 -0.00000 -0.00000 2.26616 R12 2.01080 -0.00000 -0.00000 -0.00000 -0.00000 2.01080 A1 1.87061 0.00003 -0.00000 0.00011 0.00011 1.87072 A2 1.90249 -0.00001 0.00001 -0.00018 -0.00017 1.90232 A3 1.90225 -0.00001 -0.00001 0.00003 0.00002 1.90227 A4 1.94590 -0.00000 -0.00000 -0.00002 -0.00002 1.94588 A5 1.94593 -0.00001 0.00000 -0.00006 -0.00006 1.94587 A6 1.89580 0.00001 -0.00000 0.00011 0.00011 1.89591 A7 2.10979 -0.00013 0.00001 -0.00042 -0.00042 2.10938 A8 2.10941 0.00000 0.00000 -0.00003 -0.00003 2.10939 A9 2.04623 -0.00004 -0.00000 -0.00007 -0.00007 2.04616 A10 2.12754 0.00004 0.00001 0.00009 0.00010 2.12764 A11 1.91264 0.00001 -0.00000 0.00007 0.00007 1.91271 A12 1.93511 -0.00001 0.00000 -0.00006 -0.00006 1.93506 A13 1.93514 -0.00002 -0.00000 -0.00013 -0.00013 1.93502 A14 1.89312 0.00000 0.00000 0.00004 0.00004 1.89317 A15 1.89315 0.00001 -0.00000 0.00003 0.00003 1.89318 A16 1.89365 0.00001 -0.00000 0.00005 0.00005 1.89369 A17 3.19761 -0.00001 0.00000 -0.00000 0.00000 3.19761 A18 3.15384 0.00001 -0.00000 0.00011 0.00011 3.15395 A19 3.16053 -0.00000 0.00000 -0.00000 -0.00000 3.16053 A20 3.14677 0.00000 0.00000 0.00006 0.00006 3.14683 D1 -3.13710 -0.00001 -0.00007 -0.00344 -0.00351 -3.14061 D2 -1.02873 -0.00001 -0.00006 -0.00350 -0.00356 -1.03229 D3 1.03782 -0.00001 -0.00006 -0.00345 -0.00351 1.03431 D4 -3.14129 0.00000 0.00001 -0.00033 -0.00032 3.14158 D5 -1.05204 0.00001 0.00001 -0.00027 -0.00026 -1.05230 D6 1.05260 -0.00000 0.00001 -0.00033 -0.00032 1.05228 D7 1.06126 -0.00000 -0.00000 -0.00016 -0.00017 1.06109 D8 -3.13268 0.00000 -0.00000 -0.00010 -0.00011 -3.13279 D9 -1.02804 -0.00000 -0.00000 -0.00017 -0.00017 -1.02821 D10 -1.06093 -0.00000 -0.00000 -0.00025 -0.00026 -1.06119 D11 1.02832 0.00000 -0.00000 -0.00019 -0.00020 1.02812 D12 3.13296 -0.00000 -0.00000 -0.00026 -0.00026 3.13270 D13 -3.14159 -0.00001 0.00000 0.00000 -0.00000 -3.14159 D14 -0.00027 0.00001 0.00027 0.00002 0.00029 0.00001 D15 3.14131 0.00001 0.00028 0.00002 0.00030 -3.14158 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006966 0.001800 NO RMS Displacement 0.002324 0.001200 NO Predicted change in Energy=-8.781997D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362974 -0.243140 0.703695 2 8 0 0.203701 1.051707 1.030828 3 6 0 0.997768 1.205585 2.105118 4 8 0 1.467492 2.278883 2.376289 5 6 0 -1.193291 -0.064269 -0.548191 6 1 0 -1.640338 -1.019927 -0.830789 7 1 0 -1.994983 0.656950 -0.383080 8 1 0 -0.576605 0.287254 -1.376597 9 1 0 0.448196 -0.956652 0.547009 10 1 0 -0.972188 -0.586350 1.541985 11 6 0 1.258707 0.025586 2.914513 12 6 0 1.513082 -0.907777 3.623182 13 1 0 1.746417 -1.727849 4.259799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450781 0.000000 3 C 2.431955 1.344737 0.000000 4 O 3.536775 2.216617 1.202557 0.000000 5 C 1.512825 2.385433 3.667876 4.595945 0.000000 6 H 2.142358 3.340324 4.531231 5.552125 1.092243 7 H 2.157474 2.643706 3.930481 4.715242 1.090930 8 H 2.157445 2.643664 3.929926 4.714771 1.090929 9 H 1.091626 2.080232 2.721213 3.854078 2.165708 10 H 1.091635 2.080199 2.721925 3.854564 2.165708 11 C 2.754956 2.390446 1.454512 2.326075 4.243901 12 C 3.533375 3.503478 2.652615 3.422226 5.043444 13 H 4.393150 4.531242 3.715933 4.436137 5.875896 6 7 8 9 10 6 H 0.000000 7 H 1.771478 0.000000 8 H 1.771484 1.770748 0.000000 9 H 2.502859 3.072117 2.509538 0.000000 10 H 2.502892 2.509537 3.072099 1.773300 0.000000 11 C 4.850242 4.675386 4.674448 2.688271 2.689832 12 C 5.458434 5.550228 5.549116 3.255644 3.257494 13 H 6.155107 6.421967 6.420750 4.008108 4.010030 11 12 13 11 C 0.000000 12 C 1.199202 0.000000 13 H 2.263226 1.064069 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3980993 1.8415926 1.3195130 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.9190846101 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.37D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000747 -0.000473 -0.000290 Rot= 1.000000 0.000131 0.000124 0.000171 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) = -344.627913399 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0039 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 6 0.000002925 -0.000001732 0.000011190 2 8 0.000001738 0.000001191 -0.000002190 3 6 0.000001489 0.000000371 -0.000000064 4 8 -0.000000459 0.000002028 0.000000112 5 6 -0.000006588 -0.000005714 -0.000009268 6 1 0.000001412 0.000002586 0.000000696 7 1 0.000002091 0.000001937 0.000001546 8 1 0.000000988 0.000001754 0.000000815 9 1 -0.000000002 -0.000000098 -0.000000048 10 1 0.000000262 -0.000000610 -0.000000890 11 6 -0.000003123 -0.000001480 -0.000000951 12 6 -0.000000136 -0.000000263 -0.000001248 13 1 -0.000000596 0.000000030 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011190 RMS 0.000003018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007722 RMS 0.000002375 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 31 out of 61 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= -9.17D-08 DEPred=-8.78D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.19D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00225 0.00271 0.02578 0.03951 0.04204 Eigenvalues --- 0.04791 0.04960 0.05307 0.05452 0.06548 Eigenvalues --- 0.08396 0.10463 0.13950 0.14372 0.15205 Eigenvalues --- 0.16441 0.18336 0.21319 0.24452 0.26740 Eigenvalues --- 0.29269 0.32216 0.33653 0.34320 0.34573 Eigenvalues --- 0.34603 0.35106 0.35140 0.38049 0.47716 Eigenvalues --- 0.91994 1.060301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.55076639D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.03125 -0.03125 Iteration 1 RMS(Cart)= 0.00008294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74158 0.00000 0.00000 0.00000 0.00001 2.74158 R2 2.85883 0.00001 0.00000 0.00002 0.00002 2.85885 R3 2.06287 0.00000 0.00000 -0.00000 -0.00000 2.06287 R4 2.06289 -0.00000 -0.00000 -0.00000 -0.00000 2.06289 R5 2.54119 -0.00000 0.00000 -0.00000 0.00000 2.54119 R6 2.27250 0.00000 -0.00000 0.00000 -0.00000 2.27250 R7 2.74863 -0.00000 0.00000 -0.00000 0.00000 2.74863 R8 2.06404 -0.00000 -0.00000 -0.00001 -0.00001 2.06403 R9 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R10 2.06156 0.00000 -0.00000 0.00000 0.00000 2.06156 R11 2.26616 -0.00000 -0.00000 -0.00000 -0.00000 2.26616 R12 2.01080 -0.00000 -0.00000 0.00000 -0.00000 2.01080 A1 1.87072 -0.00000 0.00000 -0.00003 -0.00002 1.87070 A2 1.90232 0.00000 -0.00001 0.00000 -0.00000 1.90232 A3 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A4 1.94588 0.00000 -0.00000 0.00000 0.00000 1.94588 A5 1.94587 0.00000 -0.00000 0.00000 0.00000 1.94587 A6 1.89591 -0.00000 0.00000 -0.00000 0.00000 1.89592 A7 2.10938 -0.00001 -0.00001 -0.00001 -0.00002 2.10936 A8 2.10939 0.00000 -0.00000 0.00001 0.00001 2.10939 A9 2.04616 -0.00001 -0.00000 -0.00003 -0.00003 2.04613 A10 2.12764 0.00001 0.00000 0.00002 0.00002 2.12766 A11 1.91271 0.00000 0.00000 0.00002 0.00002 1.91273 A12 1.93506 -0.00000 -0.00000 -0.00003 -0.00003 1.93502 A13 1.93502 -0.00000 -0.00000 -0.00001 -0.00001 1.93500 A14 1.89317 0.00000 0.00000 0.00002 0.00002 1.89318 A15 1.89318 0.00000 0.00000 0.00002 0.00002 1.89320 A16 1.89369 0.00000 0.00000 -0.00001 -0.00001 1.89369 A17 3.19761 -0.00000 0.00000 -0.00002 -0.00002 3.19759 A18 3.15395 -0.00000 0.00000 0.00000 0.00000 3.15395 A19 3.16053 -0.00000 -0.00000 -0.00005 -0.00005 3.16048 A20 3.14683 0.00000 0.00000 0.00001 0.00002 3.14685 D1 -3.14061 -0.00000 -0.00011 0.00000 -0.00011 -3.14071 D2 -1.03229 -0.00000 -0.00011 -0.00001 -0.00012 -1.03241 D3 1.03431 0.00000 -0.00011 0.00000 -0.00011 1.03420 D4 3.14158 -0.00000 -0.00001 0.00001 -0.00000 3.14158 D5 -1.05230 0.00000 -0.00001 0.00002 0.00001 -1.05229 D6 1.05228 -0.00000 -0.00001 -0.00002 -0.00003 1.05225 D7 1.06109 0.00000 -0.00001 0.00001 0.00001 1.06110 D8 -3.13279 0.00000 -0.00000 0.00003 0.00002 -3.13277 D9 -1.02821 -0.00000 -0.00001 -0.00001 -0.00002 -1.02823 D10 -1.06119 0.00000 -0.00001 0.00001 0.00000 -1.06119 D11 1.02812 0.00000 -0.00001 0.00002 0.00002 1.02814 D12 3.13270 -0.00000 -0.00001 -0.00002 -0.00003 3.13267 D13 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D14 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 D15 -3.14158 -0.00000 0.00001 -0.00000 0.00001 -3.14157 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-6.839183D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4508 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5128 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3447 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2026 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4545 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1992 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.1844 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.9951 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.9919 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4906 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4901 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.6279 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8584 -DE/DX = 0.0 ! ! A8 A(2,3,4) 120.8589 -DE/DX = 0.0 ! ! A9 A(2,3,11) 117.2362 -DE/DX = 0.0 ! ! A10 A(4,3,11) 121.9049 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.5904 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8705 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8683 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4704 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4711 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5007 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 183.2097 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.708 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.0848 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.3001 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.9436 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -59.1461 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 59.2614 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.9993 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.2921 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.2913 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.7959 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4955 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.9121 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.8015 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.9071 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.4905 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) 0.0008 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02588352 RMS(Int)= 0.00895927 Iteration 2 RMS(Cart)= 0.00076935 RMS(Int)= 0.00895093 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00895093 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00895093 Iteration 1 RMS(Cart)= 0.00888751 RMS(Int)= 0.00307238 Iteration 2 RMS(Cart)= 0.00305131 RMS(Int)= 0.00340088 Iteration 3 RMS(Cart)= 0.00104708 RMS(Int)= 0.00364371 Iteration 4 RMS(Cart)= 0.00035925 RMS(Int)= 0.00373885 Iteration 5 RMS(Cart)= 0.00012325 RMS(Int)= 0.00377274 Iteration 6 RMS(Cart)= 0.00004228 RMS(Int)= 0.00378451 Iteration 7 RMS(Cart)= 0.00001451 RMS(Int)= 0.00378857 Iteration 8 RMS(Cart)= 0.00000498 RMS(Int)= 0.00378996 Iteration 9 RMS(Cart)= 0.00000171 RMS(Int)= 0.00379044 Iteration 10 RMS(Cart)= 0.00000059 RMS(Int)= 0.00379060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378753 -0.238798 0.714042 2 8 0 0.219308 1.047133 1.019929 3 6 0 1.001643 1.203910 2.102382 4 8 0 1.409933 2.290885 2.415846 5 6 0 -1.185492 -0.066130 -0.554062 6 1 0 -1.655105 -1.015342 -0.821435 7 1 0 -1.968904 0.680788 -0.417625 8 1 0 -0.547185 0.248756 -1.380888 9 1 0 0.414251 -0.978059 0.586023 10 1 0 -1.009490 -0.545328 1.550689 11 6 0 1.274980 0.021470 2.904093 12 6 0 1.539009 -0.913784 3.606719 13 1 0 1.780792 -1.735499 4.238047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450814 0.000000 3 C 2.431951 1.344742 0.000000 4 O 3.534803 2.216549 1.202695 0.000000 5 C 1.512854 2.385428 3.667868 4.594791 0.000000 6 H 2.142378 3.340337 4.531236 5.550278 1.092258 7 H 2.157518 2.643680 3.930425 4.694413 1.090979 8 H 2.157501 2.643641 3.929931 4.734532 1.090977 9 H 1.091673 2.080307 2.721279 3.876290 2.165776 10 H 1.091681 2.080284 2.721921 3.827036 2.165775 11 C 2.756610 2.390921 1.454517 2.325262 4.245048 12 C 3.535675 3.504039 2.652625 3.421219 5.045148 13 H 4.395721 4.531838 3.715947 4.435055 5.877920 6 7 8 9 10 6 H 0.000000 7 H 1.771550 0.000000 8 H 1.771558 1.770822 0.000000 9 H 2.502911 3.072215 2.509616 0.000000 10 H 2.502939 2.509600 3.072204 1.773379 0.000000 11 C 4.851798 4.689488 4.661868 2.667089 2.715100 12 C 5.460882 5.571665 5.529912 3.223944 3.295128 13 H 6.158114 6.447786 6.397591 3.972207 4.052663 11 12 13 11 C 0.000000 12 C 1.199205 0.000000 13 H 2.263231 1.064072 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4011141 1.8404541 1.3195957 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.9106577059 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.37D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007719 0.016883 -0.005097 Rot= 0.999968 -0.004559 0.000084 -0.006509 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.627681206 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0039 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 6 0.001128373 -0.000341931 -0.000744501 2 8 0.000768712 -0.000148072 -0.000591136 3 6 -0.006350326 0.001455422 0.004522936 4 8 0.002912195 -0.000567583 -0.002024659 5 6 -0.000048144 0.000020824 0.000017505 6 1 -0.000001659 0.000014253 0.000004726 7 1 0.000031689 -0.000020019 -0.000011649 8 1 -0.000005947 -0.000017813 0.000023507 9 1 -0.000183136 -0.000142509 -0.000040035 10 1 0.000072241 0.000217273 0.000116477 11 6 0.001733002 -0.000477574 -0.001311155 12 6 0.000035416 -0.000018635 -0.000025535 13 1 -0.000092416 0.000026364 0.000063518 ------------------------------------------------------------------- Cartesian Forces: Max 0.006350326 RMS 0.001465886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003907582 RMS 0.000729945 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00225 0.00271 0.02578 0.03951 0.04204 Eigenvalues --- 0.04792 0.04960 0.05307 0.05453 0.06548 Eigenvalues --- 0.08395 0.10463 0.13949 0.14371 0.15205 Eigenvalues --- 0.16440 0.18349 0.21317 0.24452 0.26736 Eigenvalues --- 0.29269 0.32218 0.33653 0.34320 0.34573 Eigenvalues --- 0.34603 0.35106 0.35139 0.38049 0.47738 Eigenvalues --- 0.91993 1.060301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.54084061D-04 EMin= 2.25035301D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01899052 RMS(Int)= 0.00019566 Iteration 2 RMS(Cart)= 0.00033471 RMS(Int)= 0.00009793 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009793 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74164 -0.00003 0.00000 -0.00009 -0.00009 2.74156 R2 2.85888 -0.00002 0.00000 0.00018 0.00018 2.85906 R3 2.06296 -0.00003 0.00000 -0.00020 -0.00020 2.06277 R4 2.06298 -0.00001 0.00000 0.00002 0.00002 2.06300 R5 2.54119 0.00001 0.00000 0.00011 0.00011 2.54131 R6 2.27276 -0.00005 0.00000 -0.00024 -0.00024 2.27253 R7 2.74864 -0.00001 0.00000 -0.00001 -0.00001 2.74863 R8 2.06407 -0.00001 0.00000 -0.00013 -0.00013 2.06394 R9 2.06165 -0.00004 0.00000 -0.00016 -0.00016 2.06149 R10 2.06165 -0.00003 0.00000 -0.00001 -0.00001 2.06164 R11 2.26617 0.00000 0.00000 -0.00000 -0.00000 2.26616 R12 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A1 1.87066 0.00003 0.00000 -0.00019 -0.00019 1.87047 A2 1.90234 0.00023 0.00000 0.00211 0.00211 1.90445 A3 1.90230 -0.00026 0.00000 -0.00201 -0.00201 1.90029 A4 1.94589 -0.00011 0.00000 -0.00005 -0.00005 1.94583 A5 1.94588 0.00011 0.00000 0.00011 0.00011 1.94599 A6 1.89592 0.00000 0.00000 0.00003 0.00003 1.89595 A7 2.10932 -0.00011 0.00000 -0.00012 -0.00012 2.10921 A8 2.10908 0.00020 0.00000 0.00104 0.00065 2.10974 A9 2.04680 -0.00029 0.00000 -0.00059 -0.00098 2.04582 A10 2.12618 0.00026 0.00000 0.00183 0.00144 2.12762 A11 1.91269 0.00000 0.00000 0.00017 0.00017 1.91286 A12 1.93503 0.00001 0.00000 -0.00006 -0.00006 1.93497 A13 1.93501 -0.00002 0.00000 -0.00037 -0.00037 1.93463 A14 1.89320 -0.00000 0.00000 0.00037 0.00037 1.89357 A15 1.89321 0.00000 0.00000 -0.00003 -0.00003 1.89318 A16 1.89369 0.00000 0.00000 -0.00007 -0.00007 1.89362 A17 3.19759 -0.00010 0.00000 -0.00020 -0.00020 3.19739 A18 3.15395 -0.00005 0.00000 -0.00006 -0.00006 3.15389 A19 3.16048 0.00027 0.00000 -0.00047 -0.00047 3.16001 A20 3.14685 0.00014 0.00000 0.00021 0.00021 3.14706 D1 -3.14071 -0.00002 0.00000 -0.01561 -0.01561 3.12686 D2 -1.03242 -0.00001 0.00000 -0.01459 -0.01459 -1.04701 D3 1.03421 -0.00003 0.00000 -0.01449 -0.01449 1.01972 D4 3.14158 0.00016 0.00000 0.00161 0.00161 -3.14000 D5 -1.05229 0.00017 0.00000 0.00215 0.00215 -1.05014 D6 1.05225 0.00016 0.00000 0.00177 0.00177 1.05403 D7 1.06110 -0.00007 0.00000 -0.00081 -0.00081 1.06029 D8 -3.13277 -0.00007 0.00000 -0.00028 -0.00028 -3.13304 D9 -1.02822 -0.00007 0.00000 -0.00065 -0.00065 -1.02887 D10 -1.06119 -0.00008 0.00000 -0.00089 -0.00089 -1.06208 D11 1.02813 -0.00007 0.00000 -0.00036 -0.00036 1.02777 D12 3.13267 -0.00007 0.00000 -0.00073 -0.00073 3.13194 D13 -3.03687 -0.00291 0.00000 0.00000 0.00000 -3.03687 D14 0.05476 0.00084 0.00000 0.05085 0.05082 0.10558 D15 3.08933 0.00391 0.00000 0.05313 0.05316 -3.14070 Item Value Threshold Converged? Maximum Force 0.002454 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.046186 0.001800 NO RMS Displacement 0.018990 0.001200 NO Predicted change in Energy=-1.279076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386749 -0.237097 0.719223 2 8 0 0.223342 1.044830 1.017857 3 6 0 0.983488 1.207835 2.115171 4 8 0 1.401134 2.293290 2.421003 5 6 0 -1.180420 -0.067382 -0.557607 6 1 0 -1.660029 -1.013096 -0.819295 7 1 0 -1.954803 0.691263 -0.435819 8 1 0 -0.530738 0.230418 -1.381893 9 1 0 0.397069 -0.988311 0.605944 10 1 0 -1.028538 -0.525832 1.553807 11 6 0 1.274225 0.021723 2.905240 12 6 0 1.551772 -0.916617 3.598474 13 1 0 1.805233 -1.741023 4.221656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450768 0.000000 3 C 2.431882 1.344802 0.000000 4 O 3.534889 2.216905 1.202570 0.000000 5 C 1.512948 2.385298 3.667754 4.594487 0.000000 6 H 2.142535 3.340251 4.531204 5.549995 1.092191 7 H 2.157492 2.642442 3.925297 4.689375 1.090892 8 H 2.157311 2.643993 3.934168 4.738100 1.090971 9 H 1.091570 2.081710 2.728500 3.882202 2.165740 10 H 1.091692 2.078804 2.714587 3.821360 2.165944 11 C 2.757625 2.390255 1.454510 2.326072 4.245530 12 C 3.536905 3.503082 2.652627 3.422373 5.045699 13 H 4.397001 4.530749 3.715953 4.436365 5.878482 6 7 8 9 10 6 H 0.000000 7 H 1.771662 0.000000 8 H 1.771481 1.770705 0.000000 9 H 2.502713 3.072059 2.509506 0.000000 10 H 2.503561 2.509562 3.072141 1.773326 0.000000 11 C 4.853129 4.694421 4.656281 2.660138 2.725602 12 C 5.462752 5.581834 5.518749 3.208382 3.315324 13 H 6.160284 6.461112 6.383032 3.952578 4.077299 11 12 13 11 C 0.000000 12 C 1.199203 0.000000 13 H 2.263226 1.064069 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4001512 1.8401942 1.3195193 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.9026377827 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.36D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000399 0.004645 0.000009 Rot= 0.999998 -0.001219 0.000023 -0.001838 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) = -344.627809048 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0039 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 6 0.000673557 -0.000220730 -0.000494003 2 8 -0.000663095 0.000311753 0.000399189 3 6 -0.000849448 0.000148738 0.000656023 4 8 0.000820573 -0.000218459 -0.000597847 5 6 0.000038676 0.000028435 0.000071792 6 1 -0.000010113 -0.000018714 -0.000008273 7 1 -0.000014216 -0.000009723 -0.000011342 8 1 -0.000003145 -0.000014707 0.000001101 9 1 0.000013827 -0.000002412 -0.000001873 10 1 -0.000006552 0.000008448 0.000010656 11 6 0.000008660 -0.000003995 -0.000027804 12 6 -0.000009031 -0.000010134 0.000001284 13 1 0.000000308 0.000001501 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849448 RMS 0.000308234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317084 RMS 0.000238619 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 32 out of 61 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= -1.28D-04 DEPred=-1.28D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 7.5944D-01 2.3432D-01 Trust test= 9.99D-01 RLast= 7.81D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00271 0.02578 0.03955 0.04212 Eigenvalues --- 0.04791 0.04942 0.05313 0.05452 0.06548 Eigenvalues --- 0.08395 0.10463 0.13950 0.14372 0.15205 Eigenvalues --- 0.16441 0.18340 0.21320 0.24455 0.26727 Eigenvalues --- 0.29267 0.32215 0.33653 0.34321 0.34572 Eigenvalues --- 0.34603 0.35104 0.35140 0.38049 0.47712 Eigenvalues --- 0.91995 1.060301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.47883100D-07 EMin= 2.24967437D-03 Quartic linear search produced a step of 0.00681. Iteration 1 RMS(Cart)= 0.00132550 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74156 0.00000 -0.00000 0.00006 0.00006 2.74161 R2 2.85906 -0.00005 0.00000 -0.00018 -0.00018 2.85888 R3 2.06277 0.00001 -0.00000 0.00005 0.00004 2.06281 R4 2.06300 0.00001 0.00000 0.00001 0.00001 2.06300 R5 2.54131 0.00000 0.00000 0.00011 0.00011 2.54142 R6 2.27253 -0.00006 -0.00000 -0.00008 -0.00009 2.27244 R7 2.74863 -0.00000 -0.00000 -0.00000 -0.00000 2.74863 R8 2.06394 0.00002 -0.00000 0.00006 0.00006 2.06400 R9 2.06149 0.00000 -0.00000 0.00001 0.00001 2.06149 R10 2.06164 -0.00001 -0.00000 -0.00001 -0.00001 2.06163 R11 2.26616 0.00001 -0.00000 0.00000 0.00000 2.26617 R12 2.01080 -0.00000 -0.00000 -0.00000 -0.00000 2.01080 A1 1.87047 0.00006 -0.00000 0.00027 0.00026 1.87073 A2 1.90445 -0.00002 0.00001 -0.00016 -0.00015 1.90430 A3 1.90029 -0.00003 -0.00001 -0.00004 -0.00005 1.90023 A4 1.94583 -0.00001 -0.00000 -0.00002 -0.00002 1.94581 A5 1.94599 -0.00001 0.00000 -0.00008 -0.00008 1.94591 A6 1.89595 0.00001 0.00000 0.00004 0.00004 1.89599 A7 2.10921 -0.00013 -0.00000 -0.00044 -0.00044 2.10877 A8 2.10974 -0.00001 0.00000 -0.00007 -0.00007 2.10967 A9 2.04582 -0.00003 -0.00001 -0.00008 -0.00009 2.04574 A10 2.12762 0.00004 0.00001 0.00015 0.00016 2.12778 A11 1.91286 -0.00000 0.00000 -0.00010 -0.00010 1.91277 A12 1.93497 0.00003 -0.00000 0.00021 0.00021 1.93518 A13 1.93463 -0.00000 -0.00000 0.00005 0.00005 1.93468 A14 1.89357 -0.00001 0.00000 -0.00010 -0.00009 1.89348 A15 1.89318 -0.00001 -0.00000 -0.00014 -0.00014 1.89304 A16 1.89362 -0.00000 -0.00000 0.00006 0.00006 1.89368 A17 3.19739 -0.00002 -0.00000 -0.00015 -0.00015 3.19723 A18 3.15389 0.00000 -0.00000 0.00012 0.00012 3.15401 A19 3.16001 0.00001 -0.00000 0.00022 0.00022 3.16023 A20 3.14706 0.00000 0.00000 -0.00004 -0.00004 3.14702 D1 3.12686 -0.00001 -0.00011 -0.00180 -0.00191 3.12496 D2 -1.04701 0.00001 -0.00010 -0.00176 -0.00186 -1.04887 D3 1.01972 -0.00001 -0.00010 -0.00184 -0.00193 1.01778 D4 -3.14000 -0.00000 0.00001 -0.00024 -0.00023 -3.14022 D5 -1.05014 -0.00000 0.00001 -0.00028 -0.00027 -1.05041 D6 1.05403 0.00001 0.00001 -0.00003 -0.00002 1.05401 D7 1.06029 -0.00001 -0.00001 -0.00019 -0.00020 1.06010 D8 -3.13304 -0.00001 -0.00000 -0.00024 -0.00024 -3.13328 D9 -1.02887 0.00001 -0.00000 0.00001 0.00001 -1.02886 D10 -1.06208 -0.00000 -0.00001 -0.00017 -0.00017 -1.06225 D11 1.02777 -0.00001 -0.00000 -0.00021 -0.00022 1.02755 D12 3.13194 0.00001 -0.00000 0.00004 0.00003 3.13197 D13 -3.03687 -0.00132 0.00000 0.00000 -0.00000 -3.03687 D14 0.10558 -0.00068 0.00035 -0.00001 0.00033 0.10591 D15 -3.14070 0.00067 0.00036 -0.00001 0.00035 -3.14035 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003934 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-8.185141D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385646 -0.236939 0.718722 2 8 0 0.224330 1.045121 1.017167 3 6 0 0.983694 1.208044 2.115108 4 8 0 1.401356 2.293409 2.421062 5 6 0 -1.180729 -0.067464 -0.557147 6 1 0 -1.659956 -1.013510 -0.818473 7 1 0 -1.955589 0.690573 -0.434567 8 1 0 -0.532131 0.230762 -1.382124 9 1 0 0.398436 -0.987764 0.604473 10 1 0 -1.026456 -0.526130 1.553904 11 6 0 1.273757 0.021801 2.905227 12 6 0 1.550521 -0.916703 3.598555 13 1 0 1.803398 -1.741200 4.221853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450798 0.000000 3 C 2.431658 1.344862 0.000000 4 O 3.534685 2.216875 1.202525 0.000000 5 C 1.512852 2.385477 3.667778 4.594629 0.000000 6 H 2.142405 3.340370 4.531014 5.549949 1.092224 7 H 2.157563 2.642968 3.925303 4.689646 1.090896 8 H 2.157257 2.644241 3.934900 4.738893 1.090966 9 H 1.091593 2.081645 2.728757 3.882259 2.165659 10 H 1.091695 2.078793 2.713487 3.820476 2.165805 11 C 2.757058 2.390242 1.454510 2.326134 4.245057 12 C 3.536136 3.503013 2.652632 3.422508 5.044878 13 H 4.396208 4.530679 3.715956 4.436503 5.877521 6 7 8 9 10 6 H 0.000000 7 H 1.771633 0.000000 8 H 1.771414 1.770741 0.000000 9 H 2.502482 3.072109 2.509447 0.000000 10 H 2.503405 2.509517 3.072052 1.773370 0.000000 11 C 4.852266 4.693630 4.656853 2.660616 2.723469 12 C 5.461380 5.580522 5.519173 3.208874 3.312696 13 H 6.158672 6.459548 6.383407 3.953103 4.074607 11 12 13 11 C 0.000000 12 C 1.199204 0.000000 13 H 2.263227 1.064069 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992377 1.8406155 1.3196512 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.9086098940 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.36D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000428 -0.000005 -0.000193 Rot= 1.000000 0.000052 0.000066 0.000091 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) = -344.627809138 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0039 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 6 0.000681278 -0.000226510 -0.000455826 2 8 -0.000676669 0.000273290 0.000430343 3 6 -0.000846536 0.000121088 0.000568002 4 8 0.000838843 -0.000171444 -0.000553950 5 6 0.000016386 0.000014173 0.000016517 6 1 -0.000003840 -0.000004989 -0.000001765 7 1 -0.000003633 -0.000004331 -0.000003148 8 1 -0.000001786 -0.000003432 -0.000002152 9 1 -0.000002412 -0.000000083 -0.000000808 10 1 -0.000001408 -0.000000071 0.000003870 11 6 0.000001800 0.000004081 -0.000001602 12 6 -0.000001303 -0.000001321 0.000000526 13 1 -0.000000720 -0.000000451 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846536 RMS 0.000301097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001305397 RMS 0.000235029 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 32 out of 61 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= -8.91D-08 DEPred=-8.19D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.45D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00219 0.00271 0.02575 0.03965 0.04209 Eigenvalues --- 0.04796 0.04887 0.05238 0.05447 0.06547 Eigenvalues --- 0.08382 0.10434 0.13961 0.14133 0.15203 Eigenvalues --- 0.16295 0.18303 0.21575 0.24398 0.26317 Eigenvalues --- 0.29526 0.31860 0.33742 0.34274 0.34547 Eigenvalues --- 0.34601 0.34962 0.35138 0.38049 0.47859 Eigenvalues --- 0.91868 1.060241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.78582900D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16990 -0.16990 Iteration 1 RMS(Cart)= 0.00023419 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74161 0.00000 0.00001 0.00001 0.00002 2.74163 R2 2.85888 -0.00001 -0.00003 -0.00002 -0.00005 2.85883 R3 2.06281 -0.00000 0.00001 -0.00001 -0.00000 2.06281 R4 2.06300 0.00000 0.00000 0.00001 0.00001 2.06301 R5 2.54142 0.00000 0.00002 -0.00002 0.00000 2.54142 R6 2.27244 -0.00000 -0.00001 0.00001 -0.00000 2.27244 R7 2.74863 -0.00000 -0.00000 -0.00001 -0.00001 2.74862 R8 2.06400 0.00001 0.00001 0.00001 0.00002 2.06403 R9 2.06149 -0.00000 0.00000 -0.00000 -0.00000 2.06149 R10 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R11 2.26617 0.00000 0.00000 0.00000 0.00000 2.26617 R12 2.01080 -0.00000 -0.00000 -0.00000 -0.00000 2.01080 A1 1.87073 0.00001 0.00004 -0.00001 0.00004 1.87077 A2 1.90430 -0.00000 -0.00003 0.00002 -0.00001 1.90429 A3 1.90023 -0.00000 -0.00001 -0.00000 -0.00001 1.90022 A4 1.94581 -0.00000 -0.00000 -0.00001 -0.00002 1.94579 A5 1.94591 0.00000 -0.00001 0.00002 0.00000 1.94591 A6 1.89599 0.00000 0.00001 -0.00001 -0.00001 1.89598 A7 2.10877 -0.00001 -0.00007 0.00005 -0.00002 2.10875 A8 2.10967 0.00000 -0.00001 0.00002 0.00001 2.10968 A9 2.04574 -0.00000 -0.00001 0.00001 -0.00000 2.04574 A10 2.12778 -0.00000 0.00003 -0.00004 -0.00001 2.12777 A11 1.91277 -0.00000 -0.00002 -0.00002 -0.00004 1.91273 A12 1.93518 0.00001 0.00004 0.00002 0.00006 1.93524 A13 1.93468 0.00000 0.00001 0.00004 0.00005 1.93473 A14 1.89348 -0.00000 -0.00002 -0.00003 -0.00005 1.89343 A15 1.89304 -0.00000 -0.00002 -0.00002 -0.00004 1.89300 A16 1.89368 -0.00000 0.00001 0.00001 0.00002 1.89370 A17 3.19723 -0.00000 -0.00003 -0.00001 -0.00004 3.19719 A18 3.15401 -0.00000 0.00002 -0.00001 0.00001 3.15402 A19 3.16023 0.00000 0.00004 0.00000 0.00004 3.16027 A20 3.14702 0.00000 -0.00001 0.00000 -0.00000 3.14702 D1 3.12496 -0.00000 -0.00032 0.00001 -0.00032 3.12464 D2 -1.04887 -0.00000 -0.00032 -0.00000 -0.00032 -1.04919 D3 1.01778 -0.00000 -0.00033 -0.00001 -0.00034 1.01744 D4 -3.14022 0.00000 -0.00004 -0.00000 -0.00004 -3.14026 D5 -1.05041 -0.00000 -0.00005 -0.00004 -0.00009 -1.05050 D6 1.05401 0.00000 -0.00000 0.00001 0.00001 1.05402 D7 1.06010 -0.00000 -0.00003 -0.00001 -0.00004 1.06005 D8 -3.13328 -0.00000 -0.00004 -0.00005 -0.00009 -3.13337 D9 -1.02886 0.00000 0.00000 0.00000 0.00000 -1.02886 D10 -1.06225 0.00000 -0.00003 -0.00000 -0.00003 -1.06228 D11 1.02755 -0.00000 -0.00004 -0.00004 -0.00008 1.02748 D12 3.13197 0.00000 0.00001 0.00001 0.00002 3.13199 D13 -3.03687 -0.00131 -0.00000 0.00000 -0.00000 -3.03687 D14 0.10591 -0.00068 0.00006 -0.00004 0.00001 0.10592 D15 -3.14035 0.00065 0.00006 -0.00004 0.00002 -3.14033 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-2.805857D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4508 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5129 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3449 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2025 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4545 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R10 R(5,8) 1.091 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1992 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.1849 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.1084 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.8753 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4867 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4923 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.6322 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8235 -DE/DX = 0.0 ! ! A8 A(2,3,4) 120.875 -DE/DX = 0.0 ! ! A9 A(2,3,11) 117.2121 -DE/DX = 0.0 ! ! A10 A(4,3,11) 121.9129 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.5934 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8778 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8491 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4883 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4635 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.4999 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 183.188 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7114 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.0678 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.3109 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.0468 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -60.0959 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 58.3146 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.9214 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.1842 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.3902 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.739 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.5238 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.9494 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.8627 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.8745 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.4489 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -174.0 -DE/DX = -0.0013 ! ! D14 D(1,2,3,11) 6.0681 -DE/DX = -0.0007 ! ! D15 D(2,3,4,11) -179.9287 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02588923 RMS(Int)= 0.00896006 Iteration 2 RMS(Cart)= 0.00076757 RMS(Int)= 0.00895174 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00895173 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00895173 Iteration 1 RMS(Cart)= 0.00889774 RMS(Int)= 0.00307330 Iteration 2 RMS(Cart)= 0.00305610 RMS(Int)= 0.00340194 Iteration 3 RMS(Cart)= 0.00104901 RMS(Int)= 0.00364491 Iteration 4 RMS(Cart)= 0.00036000 RMS(Int)= 0.00374013 Iteration 5 RMS(Cart)= 0.00012354 RMS(Int)= 0.00377406 Iteration 6 RMS(Cart)= 0.00004239 RMS(Int)= 0.00378584 Iteration 7 RMS(Cart)= 0.00001455 RMS(Int)= 0.00378990 Iteration 8 RMS(Cart)= 0.00000499 RMS(Int)= 0.00379130 Iteration 9 RMS(Cart)= 0.00000171 RMS(Int)= 0.00379178 Iteration 10 RMS(Cart)= 0.00000059 RMS(Int)= 0.00379194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401835 -0.231986 0.727889 2 8 0 0.240143 1.038761 1.007164 3 6 0 0.987548 1.204874 2.112813 4 8 0 1.341838 2.300785 2.459006 5 6 0 -1.173167 -0.068864 -0.563285 6 1 0 -1.675338 -1.006714 -0.810849 7 1 0 -1.927866 0.713274 -0.469240 8 1 0 -0.504434 0.192297 -1.384808 9 1 0 0.362081 -1.007067 0.642101 10 1 0 -1.062710 -0.484128 1.559503 11 6 0 1.290919 0.017487 2.896189 12 6 0 1.577963 -0.921787 3.584281 13 1 0 1.839844 -1.746929 4.202996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450837 0.000000 3 C 2.431659 1.344867 0.000000 4 O 3.528752 2.216818 1.202660 0.000000 5 C 1.512842 2.385496 3.667778 4.590722 0.000000 6 H 2.142365 3.340390 4.530991 5.543902 1.092257 7 H 2.157638 2.643099 3.925341 4.667523 1.090942 8 H 2.157320 2.644319 3.935057 4.757031 1.091013 9 H 1.091640 2.081718 2.728898 3.899096 2.165679 10 H 1.091748 2.078869 2.713381 3.787703 2.165842 11 C 2.762097 2.390721 1.454511 2.325333 4.248193 12 C 3.543219 3.503576 2.652639 3.421545 5.049603 13 H 4.404151 4.531275 3.715967 4.435482 5.883160 6 7 8 9 10 6 H 0.000000 7 H 1.771674 0.000000 8 H 1.771461 1.770831 0.000000 9 H 2.502427 3.072216 2.509518 0.000000 10 H 2.503393 2.509595 3.072164 1.773448 0.000000 11 C 4.856933 4.708589 4.645512 2.644497 2.752802 12 C 5.468852 5.603150 5.501763 3.184661 3.356251 13 H 6.167906 6.486757 6.362373 3.925704 4.124020 11 12 13 11 C 0.000000 12 C 1.199208 0.000000 13 H 2.263233 1.064072 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4051326 1.8376834 1.3199279 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8856090578 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.35D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007640 0.015304 -0.004795 Rot= 0.999969 -0.004538 0.000090 -0.006509 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.627371280 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0039 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 6 0.001807372 -0.000645343 -0.001080359 2 8 0.000073732 0.000330005 -0.000368029 3 6 -0.007338317 0.001133622 0.004996152 4 8 0.003854594 -0.000528950 -0.002422852 5 6 -0.000038387 0.000026508 0.000018872 6 1 -0.000002606 0.000009606 0.000006311 7 1 0.000032115 -0.000023486 -0.000004241 8 1 -0.000004709 -0.000019310 0.000027926 9 1 -0.000158496 -0.000140672 -0.000035880 10 1 0.000065552 0.000221856 0.000127229 11 6 0.001773161 -0.000347388 -0.001296823 12 6 0.000031652 -0.000035138 -0.000027319 13 1 -0.000095664 0.000018689 0.000059012 ------------------------------------------------------------------- Cartesian Forces: Max 0.007338317 RMS 0.001689252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004541361 RMS 0.000911328 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00219 0.00271 0.02575 0.03965 0.04209 Eigenvalues --- 0.04796 0.04888 0.05238 0.05448 0.06547 Eigenvalues --- 0.08381 0.10434 0.13961 0.14132 0.15204 Eigenvalues --- 0.16294 0.18315 0.21572 0.24398 0.26312 Eigenvalues --- 0.29526 0.31861 0.33742 0.34274 0.34547 Eigenvalues --- 0.34601 0.34963 0.35138 0.38049 0.47881 Eigenvalues --- 0.91867 1.060241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.53606782D-04 EMin= 2.19170671D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01944814 RMS(Int)= 0.00019735 Iteration 2 RMS(Cart)= 0.00032458 RMS(Int)= 0.00009666 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009666 Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74169 -0.00007 0.00000 0.00012 0.00012 2.74180 R2 2.85886 -0.00003 0.00000 -0.00045 -0.00045 2.85840 R3 2.06290 -0.00001 0.00000 -0.00020 -0.00020 2.06270 R4 2.06310 0.00001 0.00000 0.00021 0.00021 2.06332 R5 2.54143 0.00012 0.00000 0.00047 0.00047 2.54190 R6 2.27270 -0.00004 0.00000 -0.00033 -0.00033 2.27237 R7 2.74863 -0.00003 0.00000 -0.00012 -0.00012 2.74851 R8 2.06407 -0.00001 0.00000 0.00016 0.00016 2.06423 R9 2.06158 -0.00004 0.00000 -0.00021 -0.00021 2.06137 R10 2.06172 -0.00003 0.00000 -0.00001 -0.00001 2.06170 R11 2.26617 0.00002 0.00000 0.00001 0.00001 2.26619 R12 2.01080 -0.00000 0.00000 -0.00001 -0.00001 2.01080 A1 1.87073 0.00005 0.00000 0.00027 0.00027 1.87100 A2 1.90431 0.00021 0.00000 0.00210 0.00210 1.90640 A3 1.90024 -0.00027 0.00000 -0.00234 -0.00234 1.89789 A4 1.94580 -0.00011 0.00000 -0.00023 -0.00023 1.94557 A5 1.94592 0.00011 0.00000 0.00016 0.00015 1.94607 A6 1.89599 0.00001 0.00000 0.00004 0.00004 1.89603 A7 2.10871 -0.00031 0.00000 -0.00113 -0.00113 2.10758 A8 2.10938 0.00039 0.00000 0.00175 0.00137 2.11075 A9 2.04639 -0.00045 0.00000 -0.00101 -0.00139 2.04500 A10 2.12635 0.00025 0.00000 0.00148 0.00109 2.12744 A11 1.91269 0.00000 0.00000 -0.00028 -0.00028 1.91241 A12 1.93525 0.00001 0.00000 0.00061 0.00061 1.93586 A13 1.93473 -0.00002 0.00000 0.00015 0.00015 1.93488 A14 1.89344 -0.00000 0.00000 -0.00022 -0.00022 1.89322 A15 1.89302 0.00001 0.00000 -0.00052 -0.00052 1.89250 A16 1.89370 0.00001 0.00000 0.00023 0.00023 1.89393 A17 3.19719 -0.00015 0.00000 -0.00130 -0.00130 3.19590 A18 3.15402 -0.00006 0.00000 0.00008 0.00008 3.15410 A19 3.16027 0.00025 0.00000 -0.00037 -0.00037 3.15989 A20 3.14701 0.00013 0.00000 0.00009 0.00009 3.14710 D1 3.12464 -0.00002 0.00000 -0.01425 -0.01425 3.11039 D2 -1.04920 0.00000 0.00000 -0.01317 -0.01317 -1.06237 D3 1.01745 -0.00003 0.00000 -0.01327 -0.01328 1.00418 D4 -3.14026 0.00016 0.00000 0.00158 0.00158 -3.13868 D5 -1.05051 0.00016 0.00000 0.00151 0.00151 -1.04900 D6 1.05402 0.00016 0.00000 0.00230 0.00230 1.05633 D7 1.06006 -0.00007 0.00000 -0.00102 -0.00102 1.05904 D8 -3.13337 -0.00006 0.00000 -0.00109 -0.00109 -3.13446 D9 -1.02885 -0.00006 0.00000 -0.00029 -0.00029 -1.02914 D10 -1.06229 -0.00008 0.00000 -0.00102 -0.00102 -1.06331 D11 1.02747 -0.00008 0.00000 -0.00109 -0.00109 1.02638 D12 3.13199 -0.00008 0.00000 -0.00029 -0.00029 3.13170 D13 -2.93215 -0.00418 0.00000 0.00000 0.00000 -2.93215 D14 0.16068 0.00018 0.00000 0.05051 0.05047 0.21115 D15 3.09057 0.00454 0.00000 0.05278 0.05281 -3.13980 Item Value Threshold Converged? Maximum Force 0.002455 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.047236 0.001800 NO RMS Displacement 0.019444 0.001200 NO Predicted change in Energy=-1.276858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410500 -0.229585 0.732816 2 8 0 0.243905 1.036175 1.006150 3 6 0 0.969318 1.207821 2.125816 4 8 0 1.333236 2.302614 2.464873 5 6 0 -1.167795 -0.070128 -0.566816 6 1 0 -1.679857 -1.004139 -0.808948 7 1 0 -1.913174 0.722454 -0.488492 8 1 0 -0.488338 0.172924 -1.385083 9 1 0 0.343124 -1.016042 0.662236 10 1 0 -1.082168 -0.463353 1.561292 11 6 0 1.291038 0.017801 2.897676 12 6 0 1.591357 -0.924436 3.575994 13 1 0 1.864840 -1.752107 4.186244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450898 0.000000 3 C 2.431148 1.345117 0.000000 4 O 3.528834 2.217743 1.202484 0.000000 5 C 1.512602 2.385587 3.667516 4.590882 0.000000 6 H 2.142017 3.340408 4.530313 5.543578 1.092342 7 H 2.157777 2.642984 3.921600 4.664595 1.090830 8 H 2.157213 2.645633 3.939820 4.761919 1.091007 9 H 1.091533 2.083198 2.734913 3.904267 2.165224 10 H 1.091860 2.077315 2.705569 3.781694 2.165826 11 C 2.764607 2.389863 1.454448 2.325827 4.249270 12 C 3.545970 3.501959 2.652634 3.422728 5.050310 13 H 4.406973 4.529344 3.715979 4.436946 5.883665 6 7 8 9 10 6 H 0.000000 7 H 1.771512 0.000000 8 H 1.771194 1.770880 0.000000 9 H 2.501395 3.072039 2.509279 0.000000 10 H 2.503542 2.509646 3.072231 1.773478 0.000000 11 C 4.858975 4.714832 4.640287 2.639046 2.765780 12 C 5.471280 5.613735 5.490137 3.171192 3.379254 13 H 6.170598 6.500001 6.346879 3.908459 4.151641 11 12 13 11 C 0.000000 12 C 1.199215 0.000000 13 H 2.263235 1.064068 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4047532 1.8367680 1.3197668 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8665521344 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.34D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000434 0.004862 0.000436 Rot= 0.999997 -0.001294 -0.000007 -0.001868 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) = -344.627499456 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0039 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 6 0.001379279 -0.000496665 -0.000660255 2 8 -0.001309517 0.000754715 0.000665823 3 6 -0.001701846 0.000095784 0.001279044 4 8 0.001659861 -0.000250786 -0.001154846 5 6 -0.000119188 -0.000114909 -0.000104880 6 1 0.000024460 0.000034745 0.000007248 7 1 0.000018516 0.000037480 0.000020532 8 1 0.000018072 0.000019815 0.000033154 9 1 0.000053572 -0.000008913 0.000012256 10 1 0.000004118 0.000007629 -0.000036044 11 6 -0.000025133 -0.000072219 -0.000054644 12 6 -0.000004893 -0.000009824 -0.000009883 13 1 0.000002699 0.000003148 0.000002496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701846 RMS 0.000600506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002583754 RMS 0.000467740 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 33 out of 61 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= -1.28D-04 DEPred=-1.28D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 7.5944D-01 2.3090D-01 Trust test= 1.00D+00 RLast= 7.70D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00271 0.02574 0.03945 0.04206 Eigenvalues --- 0.04790 0.04913 0.05208 0.05443 0.06546 Eigenvalues --- 0.08382 0.10433 0.13980 0.14132 0.15205 Eigenvalues --- 0.16295 0.18300 0.21574 0.24398 0.26289 Eigenvalues --- 0.29502 0.31862 0.33745 0.34274 0.34548 Eigenvalues --- 0.34600 0.34966 0.35139 0.38049 0.47850 Eigenvalues --- 0.91869 1.060241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.05254591D-07 EMin= 2.19734102D-03 Quartic linear search produced a step of 0.01159. Iteration 1 RMS(Cart)= 0.00240988 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74180 -0.00003 0.00000 -0.00000 -0.00000 2.74180 R2 2.85840 0.00006 -0.00001 0.00028 0.00028 2.85868 R3 2.06270 0.00004 -0.00000 0.00009 0.00009 2.06279 R4 2.06332 -0.00003 0.00000 -0.00009 -0.00009 2.06323 R5 2.54190 -0.00002 0.00001 0.00023 0.00023 2.54213 R6 2.27237 -0.00005 -0.00000 -0.00011 -0.00012 2.27225 R7 2.74851 0.00002 -0.00000 0.00007 0.00007 2.74858 R8 2.06423 -0.00004 0.00000 -0.00015 -0.00015 2.06408 R9 2.06137 0.00002 -0.00000 0.00006 0.00005 2.06142 R10 2.06170 -0.00001 -0.00000 -0.00004 -0.00004 2.06166 R11 2.26619 -0.00000 0.00000 -0.00001 -0.00001 2.26618 R12 2.01080 -0.00000 -0.00000 0.00000 0.00000 2.01080 A1 1.87100 0.00002 0.00000 -0.00003 -0.00003 1.87097 A2 1.90640 -0.00003 0.00002 -0.00011 -0.00009 1.90632 A3 1.89789 0.00001 -0.00003 0.00009 0.00007 1.89796 A4 1.94557 0.00002 -0.00000 0.00015 0.00015 1.94572 A5 1.94607 -0.00003 0.00000 -0.00020 -0.00020 1.94588 A6 1.89603 0.00001 0.00000 0.00009 0.00009 1.89612 A7 2.10758 -0.00022 -0.00001 -0.00071 -0.00072 2.10686 A8 2.11075 -0.00004 0.00002 -0.00018 -0.00017 2.11058 A9 2.04500 -0.00012 -0.00002 -0.00046 -0.00048 2.04451 A10 2.12744 0.00015 0.00001 0.00065 0.00065 2.12810 A11 1.91241 0.00002 -0.00000 0.00026 0.00025 1.91267 A12 1.93586 -0.00004 0.00001 -0.00035 -0.00035 1.93551 A13 1.93488 -0.00005 0.00000 -0.00042 -0.00042 1.93446 A14 1.89322 0.00003 -0.00000 0.00030 0.00030 1.89352 A15 1.89250 0.00002 -0.00001 0.00033 0.00033 1.89283 A16 1.89393 0.00002 0.00000 -0.00008 -0.00008 1.89385 A17 3.19590 -0.00001 -0.00002 -0.00012 -0.00013 3.19577 A18 3.15410 0.00001 0.00000 0.00015 0.00015 3.15425 A19 3.15989 -0.00001 -0.00000 -0.00032 -0.00033 3.15957 A20 3.14710 0.00000 0.00000 -0.00006 -0.00006 3.14704 D1 3.11039 -0.00001 -0.00017 0.00263 0.00246 3.11285 D2 -1.06237 0.00001 -0.00015 0.00273 0.00258 -1.05980 D3 1.00418 0.00001 -0.00015 0.00283 0.00268 1.00686 D4 -3.13868 -0.00001 0.00002 0.00018 0.00020 -3.13848 D5 -1.04900 0.00001 0.00002 0.00050 0.00052 -1.04848 D6 1.05633 -0.00002 0.00003 -0.00013 -0.00010 1.05622 D7 1.05904 0.00000 -0.00001 0.00025 0.00024 1.05928 D8 -3.13446 0.00003 -0.00001 0.00057 0.00055 -3.13391 D9 -1.02914 -0.00001 -0.00000 -0.00006 -0.00006 -1.02920 D10 -1.06331 -0.00000 -0.00001 0.00016 0.00015 -1.06315 D11 1.02638 0.00002 -0.00001 0.00048 0.00046 1.02685 D12 3.13170 -0.00001 -0.00000 -0.00015 -0.00015 3.13155 D13 -2.93215 -0.00258 0.00000 0.00000 -0.00000 -2.93215 D14 0.21115 -0.00132 0.00059 0.00005 0.00063 0.21178 D15 -3.13980 0.00132 0.00061 0.00005 0.00066 -3.13914 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.007214 0.001800 NO RMS Displacement 0.002410 0.001200 NO Predicted change in Energy=-2.712402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411572 -0.228748 0.734270 2 8 0 0.242757 1.037242 1.006713 3 6 0 0.968785 1.208527 2.126183 4 8 0 1.332901 2.303211 2.465158 5 6 0 -1.167001 -0.070930 -0.566819 6 1 0 -1.679193 -1.004903 -0.808473 7 1 0 -1.911839 0.722396 -0.490518 8 1 0 -0.485955 0.170857 -1.384111 9 1 0 0.342044 -1.015486 0.666054 10 1 0 -1.084655 -0.461087 1.561938 11 6 0 1.291053 0.017752 2.896718 12 6 0 1.591827 -0.925268 3.573740 13 1 0 1.865834 -1.753564 4.182908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450898 0.000000 3 C 2.430755 1.345240 0.000000 4 O 3.528453 2.217691 1.202422 0.000000 5 C 1.512750 2.385679 3.667541 4.591181 0.000000 6 H 2.142273 3.340531 4.530262 5.543735 1.092265 7 H 2.157680 2.642558 3.921919 4.665119 1.090858 8 H 2.157024 2.645313 3.938933 4.761517 1.090986 9 H 1.091580 2.083171 2.733316 3.902862 2.165498 10 H 1.091814 2.077327 2.706030 3.781762 2.165782 11 C 2.763310 2.389645 1.454484 2.326224 4.248057 12 C 3.544198 3.501580 2.652674 3.423313 5.048292 13 H 4.405082 4.528928 3.716019 4.437579 5.881263 6 7 8 9 10 6 H 0.000000 7 H 1.771661 0.000000 8 H 1.771324 1.770833 0.000000 9 H 2.501948 3.072114 2.509217 0.000000 10 H 2.503610 2.509471 3.071970 1.773538 0.000000 11 C 4.857636 4.714702 4.637532 2.635159 2.766751 12 C 5.468976 5.613258 5.486251 3.166186 3.380290 13 H 6.167787 6.499393 6.342398 3.903198 4.152754 11 12 13 11 C 0.000000 12 C 1.199212 0.000000 13 H 2.263232 1.064068 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4020535 1.8378785 1.3201189 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8792379958 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.34D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000715 0.001006 -0.000129 Rot= 1.000000 -0.000141 -0.000088 -0.000151 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) = -344.627499703 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0039 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 6 0.001349995 -0.000515472 -0.000796624 2 8 -0.001322198 0.000694893 0.000747262 3 6 -0.001712526 0.000053294 0.001113029 4 8 0.001682108 -0.000238558 -0.001063194 5 6 -0.000025957 -0.000022429 -0.000005787 6 1 0.000008978 0.000006835 -0.000001180 7 1 0.000009071 0.000007338 0.000002573 8 1 0.000003039 0.000005030 -0.000005384 9 1 0.000003727 0.000006913 -0.000003694 10 1 0.000000636 0.000004552 0.000002893 11 6 -0.000000625 -0.000003234 0.000009092 12 6 0.000004105 0.000001062 0.000000116 13 1 -0.000000353 -0.000000225 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712526 RMS 0.000592804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002562461 RMS 0.000461453 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 33 out of 61 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= -2.47D-07 DEPred=-2.71D-07 R= 9.12D-01 Trust test= 9.12D-01 RLast= 4.89D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00238 0.00276 0.02568 0.03900 0.04171 Eigenvalues --- 0.04754 0.04946 0.05097 0.05420 0.06546 Eigenvalues --- 0.08410 0.10385 0.13822 0.14073 0.15236 Eigenvalues --- 0.16258 0.18144 0.21859 0.24195 0.27416 Eigenvalues --- 0.29259 0.31844 0.33613 0.34273 0.34544 Eigenvalues --- 0.34625 0.34995 0.35131 0.38049 0.49295 Eigenvalues --- 0.91756 1.060231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.28955507D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.49849 0.50151 Iteration 1 RMS(Cart)= 0.00104502 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74180 -0.00001 0.00000 -0.00006 -0.00005 2.74174 R2 2.85868 0.00001 -0.00014 0.00018 0.00004 2.85872 R3 2.06279 -0.00000 -0.00004 0.00006 0.00001 2.06280 R4 2.06323 0.00000 0.00004 -0.00005 -0.00001 2.06322 R5 2.54213 0.00001 -0.00012 0.00014 0.00002 2.54216 R6 2.27225 -0.00001 0.00006 -0.00007 -0.00001 2.27224 R7 2.74858 0.00001 -0.00003 0.00005 0.00001 2.74859 R8 2.06408 -0.00001 0.00007 -0.00011 -0.00003 2.06405 R9 2.06142 -0.00000 -0.00003 0.00003 0.00000 2.06143 R10 2.06166 0.00001 0.00002 -0.00000 0.00002 2.06168 R11 2.26618 0.00000 0.00000 -0.00000 0.00000 2.26618 R12 2.01080 0.00000 -0.00000 0.00000 0.00000 2.01080 A1 1.87097 0.00001 0.00002 0.00000 0.00002 1.87099 A2 1.90632 -0.00001 0.00004 -0.00015 -0.00010 1.90621 A3 1.89796 -0.00000 -0.00003 0.00007 0.00003 1.89799 A4 1.94572 -0.00000 -0.00008 0.00007 -0.00000 1.94572 A5 1.94588 -0.00000 0.00010 -0.00009 0.00001 1.94588 A6 1.89612 0.00000 -0.00005 0.00009 0.00004 1.89616 A7 2.10686 0.00003 0.00036 -0.00030 0.00006 2.10693 A8 2.11058 -0.00002 0.00009 -0.00015 -0.00006 2.11052 A9 2.04451 0.00003 0.00024 -0.00018 0.00007 2.04458 A10 2.12810 -0.00001 -0.00033 0.00032 -0.00001 2.12809 A11 1.91267 0.00000 -0.00013 0.00017 0.00004 1.91271 A12 1.93551 -0.00001 0.00017 -0.00024 -0.00007 1.93545 A13 1.93446 0.00000 0.00021 -0.00023 -0.00002 1.93444 A14 1.89352 0.00001 -0.00015 0.00024 0.00010 1.89361 A15 1.89283 -0.00000 -0.00016 0.00017 0.00000 1.89283 A16 1.89385 -0.00000 0.00004 -0.00009 -0.00005 1.89380 A17 3.19577 0.00001 0.00007 0.00011 0.00017 3.19594 A18 3.15425 0.00000 -0.00008 0.00006 -0.00002 3.15423 A19 3.15957 -0.00000 0.00016 -0.00028 -0.00012 3.15945 A20 3.14704 0.00000 0.00003 0.00003 0.00006 3.14710 D1 3.11285 -0.00000 -0.00124 -0.00032 -0.00155 3.11130 D2 -1.05980 -0.00000 -0.00129 -0.00031 -0.00160 -1.06140 D3 1.00686 -0.00001 -0.00134 -0.00025 -0.00159 1.00526 D4 -3.13848 -0.00000 -0.00010 -0.00001 -0.00011 -3.13859 D5 -1.04848 0.00000 -0.00026 0.00025 -0.00001 -1.04849 D6 1.05622 -0.00000 0.00005 -0.00018 -0.00013 1.05610 D7 1.05928 0.00000 -0.00012 0.00013 0.00001 1.05929 D8 -3.13391 0.00001 -0.00028 0.00039 0.00011 -3.13380 D9 -1.02920 -0.00000 0.00003 -0.00004 -0.00001 -1.02921 D10 -1.06315 -0.00000 -0.00008 0.00002 -0.00005 -1.06321 D11 1.02685 0.00000 -0.00023 0.00028 0.00005 1.02690 D12 3.13155 -0.00000 0.00008 -0.00015 -0.00007 3.13148 D13 -2.93215 -0.00256 0.00000 0.00000 -0.00000 -2.93215 D14 0.21178 -0.00134 -0.00032 0.00041 0.00010 0.21187 D15 -3.13914 0.00128 -0.00033 0.00043 0.00010 -3.13904 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002989 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-1.862467D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410917 -0.229069 0.733692 2 8 0 0.243454 1.036845 1.006239 3 6 0 0.968890 1.208329 2.126077 4 8 0 1.332933 2.303077 2.464905 5 6 0 -1.167397 -0.070736 -0.566745 6 1 0 -1.679571 -1.004665 -0.808529 7 1 0 -1.912267 0.722462 -0.489413 8 1 0 -0.487018 0.171656 -1.384426 9 1 0 0.342835 -1.015598 0.664472 10 1 0 -1.083302 -0.461944 1.561772 11 6 0 1.290722 0.017750 2.897109 12 6 0 1.591378 -0.925017 3.574535 13 1 0 1.865246 -1.753089 4.184072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450869 0.000000 3 C 2.430784 1.345251 0.000000 4 O 3.528437 2.217659 1.202416 0.000000 5 C 1.512769 2.385690 3.667563 4.591028 0.000000 6 H 2.142307 3.340534 4.530297 5.543618 1.092248 7 H 2.157649 2.642526 3.921469 4.664511 1.090859 8 H 2.157034 2.645264 3.939287 4.761567 1.090996 9 H 1.091587 2.083076 2.733877 3.903262 2.165516 10 H 1.091810 2.077322 2.705503 3.781426 2.165802 11 C 2.763488 2.389710 1.454491 2.326220 4.248348 12 C 3.544561 3.501706 2.652676 3.423254 5.048845 13 H 4.405528 4.529080 3.716019 4.437496 5.881964 6 7 8 9 10 6 H 0.000000 7 H 1.771708 0.000000 8 H 1.771319 1.770810 0.000000 9 H 2.501994 3.072098 2.509226 0.000000 10 H 2.503678 2.509454 3.071984 1.773569 0.000000 11 C 4.857954 4.714264 4.638490 2.636468 2.765723 12 C 5.469615 5.612966 5.487596 3.167890 3.379285 13 H 6.168624 6.499186 6.343970 3.905024 4.151801 11 12 13 11 C 0.000000 12 C 1.199213 0.000000 13 H 2.263233 1.064068 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4025992 1.8376534 1.3200446 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8767190446 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.34D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000311 -0.000470 -0.000047 Rot= 1.000000 0.000072 0.000052 0.000070 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) = -344.627499721 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0039 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 6 0.001355992 -0.000529476 -0.000793151 2 8 -0.001323541 0.000711891 0.000753130 3 6 -0.001712288 0.000048663 0.001094815 4 8 0.001685672 -0.000232532 -0.001051908 5 6 -0.000004509 -0.000001581 0.000000023 6 1 0.000001751 0.000000615 -0.000000425 7 1 0.000003065 0.000001547 0.000000082 8 1 0.000000577 0.000001397 -0.000001412 9 1 -0.000002070 -0.000000519 -0.000000265 10 1 -0.000000675 -0.000000559 -0.000000021 11 6 -0.000002640 0.000001404 0.000000126 12 6 -0.000000272 -0.000000226 -0.000001037 13 1 -0.000001062 -0.000000624 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712288 RMS 0.000592884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560442 RMS 0.000461013 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 33 out of 61 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= -1.80D-08 DEPred=-1.86D-08 R= 9.64D-01 Trust test= 9.64D-01 RLast= 2.77D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00238 0.00273 0.02554 0.03914 0.04203 Eigenvalues --- 0.04740 0.04863 0.05070 0.05379 0.06554 Eigenvalues --- 0.08495 0.10352 0.13800 0.14054 0.15211 Eigenvalues --- 0.16145 0.18197 0.21867 0.24590 0.27764 Eigenvalues --- 0.29238 0.31794 0.33754 0.34247 0.34549 Eigenvalues --- 0.34639 0.35125 0.35449 0.38050 0.50183 Eigenvalues --- 0.91828 1.060321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.04801474D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99678 0.00343 -0.00020 Iteration 1 RMS(Cart)= 0.00002888 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74174 0.00000 0.00000 0.00000 0.00001 2.74175 R2 2.85872 0.00000 -0.00000 0.00001 0.00001 2.85873 R3 2.06280 -0.00000 -0.00000 -0.00000 -0.00000 2.06280 R4 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 R5 2.54216 -0.00000 -0.00000 -0.00001 -0.00001 2.54214 R6 2.27224 0.00000 0.00000 0.00000 0.00000 2.27224 R7 2.74859 -0.00000 -0.00000 -0.00000 -0.00000 2.74858 R8 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 R9 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R10 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06169 R11 2.26618 -0.00000 -0.00000 -0.00000 -0.00000 2.26618 R12 2.01080 -0.00000 -0.00000 -0.00000 -0.00000 2.01080 A1 1.87099 -0.00000 -0.00000 -0.00001 -0.00001 1.87097 A2 1.90621 0.00000 0.00000 0.00001 0.00001 1.90623 A3 1.89799 0.00000 -0.00000 0.00000 0.00000 1.89799 A4 1.94572 -0.00000 0.00000 -0.00000 -0.00000 1.94572 A5 1.94588 0.00000 -0.00000 -0.00000 -0.00000 1.94588 A6 1.89616 -0.00000 -0.00000 -0.00000 -0.00000 1.89616 A7 2.10693 -0.00000 -0.00000 0.00000 0.00000 2.10693 A8 2.11052 0.00000 0.00000 0.00002 0.00002 2.11053 A9 2.04458 -0.00000 -0.00000 -0.00001 -0.00001 2.04457 A10 2.12809 -0.00000 0.00000 -0.00000 -0.00000 2.12808 A11 1.91271 -0.00000 -0.00000 0.00001 0.00001 1.91271 A12 1.93545 -0.00000 0.00000 -0.00002 -0.00001 1.93543 A13 1.93444 0.00000 -0.00000 -0.00000 -0.00000 1.93444 A14 1.89361 0.00000 -0.00000 0.00002 0.00002 1.89364 A15 1.89283 -0.00000 0.00000 -0.00000 -0.00000 1.89283 A16 1.89380 -0.00000 0.00000 -0.00001 -0.00001 1.89378 A17 3.19594 -0.00000 -0.00000 -0.00002 -0.00002 3.19592 A18 3.15423 -0.00000 0.00000 -0.00000 -0.00000 3.15423 A19 3.15945 -0.00000 0.00000 -0.00002 -0.00002 3.15943 A20 3.14710 0.00000 -0.00000 0.00002 0.00002 3.14712 D1 3.11130 0.00000 0.00001 -0.00000 0.00000 3.11130 D2 -1.06140 -0.00000 0.00001 -0.00000 0.00000 -1.06140 D3 1.00526 0.00000 0.00001 0.00000 0.00001 1.00527 D4 -3.13859 -0.00000 0.00000 0.00001 0.00001 -3.13858 D5 -1.04849 0.00000 0.00000 0.00003 0.00003 -1.04845 D6 1.05610 -0.00000 0.00000 0.00001 0.00001 1.05610 D7 1.05929 -0.00000 0.00000 -0.00000 -0.00000 1.05929 D8 -3.13380 0.00000 -0.00000 0.00002 0.00002 -3.13377 D9 -1.02921 -0.00000 0.00000 -0.00000 -0.00000 -1.02922 D10 -1.06321 -0.00000 0.00000 0.00000 0.00000 -1.06320 D11 1.02690 0.00000 -0.00000 0.00003 0.00003 1.02692 D12 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D13 -2.93215 -0.00256 0.00000 0.00000 -0.00000 -2.93215 D14 0.21187 -0.00134 -0.00000 -0.00004 -0.00004 0.21183 D15 -3.13904 0.00128 -0.00000 -0.00004 -0.00004 -3.13908 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.309192D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4509 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5128 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3453 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2024 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4545 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R10 R(5,8) 1.091 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1992 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.1996 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.218 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.7468 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4815 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4909 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.6421 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.718 -DE/DX = 0.0 ! ! A8 A(2,3,4) 120.9237 -DE/DX = 0.0 ! ! A9 A(2,3,11) 117.1457 -DE/DX = 0.0 ! ! A10 A(4,3,11) 121.9304 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.59 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8929 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8353 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.496 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4511 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5066 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 183.1138 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7241 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.0232 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.3157 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.2642 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -60.8138 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 57.5973 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.8279 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.0738 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.5099 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.6927 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.5533 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.9696 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.9172 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.8368 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.4205 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -168.0 -DE/DX = -0.0026 ! ! D14 D(1,2,3,11) 12.1394 -DE/DX = -0.0013 ! ! D15 D(2,3,4,11) -179.8538 -DE/DX = 0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02592249 RMS(Int)= 0.00896236 Iteration 2 RMS(Cart)= 0.00076329 RMS(Int)= 0.00895406 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00895406 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00895406 Iteration 1 RMS(Cart)= 0.00891965 RMS(Int)= 0.00307571 Iteration 2 RMS(Cart)= 0.00306594 RMS(Int)= 0.00340469 Iteration 3 RMS(Cart)= 0.00105302 RMS(Int)= 0.00364805 Iteration 4 RMS(Cart)= 0.00036158 RMS(Int)= 0.00374349 Iteration 5 RMS(Cart)= 0.00012415 RMS(Int)= 0.00377751 Iteration 6 RMS(Cart)= 0.00004262 RMS(Int)= 0.00378933 Iteration 7 RMS(Cart)= 0.00001463 RMS(Int)= 0.00379341 Iteration 8 RMS(Cart)= 0.00000502 RMS(Int)= 0.00379481 Iteration 9 RMS(Cart)= 0.00000172 RMS(Int)= 0.00379529 Iteration 10 RMS(Cart)= 0.00000059 RMS(Int)= 0.00379545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427722 -0.223471 0.741870 2 8 0 0.259099 1.028788 0.997291 3 6 0 0.972625 1.203717 2.124223 4 8 0 1.271693 2.305807 2.501181 5 6 0 -1.160020 -0.071813 -0.573146 6 1 0 -1.695531 -0.995695 -0.802747 7 1 0 -1.882566 0.744036 -0.524233 8 1 0 -0.460859 0.133031 -1.385300 9 1 0 0.303796 -1.032716 0.701066 10 1 0 -1.118771 -0.418807 1.564335 11 6 0 1.308745 0.013265 2.889335 12 6 0 1.620476 -0.929194 3.562175 13 1 0 1.904019 -1.756949 4.167710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450902 0.000000 3 C 2.430790 1.345249 0.000000 4 O 3.518584 2.217613 1.202556 0.000000 5 C 1.512788 2.385685 3.667554 4.584516 0.000000 6 H 2.142314 3.340546 4.530300 5.533558 1.092267 7 H 2.157697 2.642508 3.921446 4.641293 1.090905 8 H 2.157091 2.645271 3.939289 4.777805 1.091046 9 H 1.091633 2.083158 2.733925 3.914457 2.165574 10 H 1.091858 2.077401 2.705549 3.743730 2.165856 11 C 2.771818 2.390162 1.454493 2.325464 4.253331 12 C 3.556302 3.502238 2.652683 3.422366 5.056396 13 H 4.418705 4.529641 3.716030 4.436569 5.890988 6 7 8 9 10 6 H 0.000000 7 H 1.771783 0.000000 8 H 1.771385 1.770880 0.000000 9 H 2.502026 3.072196 2.509300 0.000000 10 H 2.503703 2.509523 3.072087 1.773645 0.000000 11 C 4.865711 4.729793 4.627996 2.625361 2.799133 12 C 5.482049 5.636464 5.471543 3.151239 3.428605 13 H 6.183988 6.527441 6.324602 3.886238 4.207784 11 12 13 11 C 0.000000 12 C 1.199216 0.000000 13 H 2.263239 1.064071 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4113541 1.8330135 1.3205203 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8403577705 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.32D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007442 0.013832 -0.004498 Rot= 0.999968 -0.004537 0.000084 -0.006534 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.626867276 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0039 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 6 0.002427261 -0.000999209 -0.001307463 2 8 -0.000537079 0.000943490 -0.000275205 3 6 -0.008309229 0.000624113 0.005431198 4 8 0.004757578 -0.000386900 -0.002752530 5 6 -0.000033885 0.000021797 0.000014698 6 1 -0.000001167 0.000007268 0.000007818 7 1 0.000034183 -0.000024874 0.000005198 8 1 -0.000004064 -0.000018376 0.000030654 9 1 -0.000125720 -0.000137820 -0.000026989 10 1 0.000056373 0.000226240 0.000130016 11 6 0.001803571 -0.000215949 -0.001282363 12 6 0.000030549 -0.000051023 -0.000029247 13 1 -0.000098369 0.000011243 0.000054216 ------------------------------------------------------------------- Cartesian Forces: Max 0.008309229 RMS 0.001922993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005357275 RMS 0.001097646 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00238 0.00273 0.02554 0.03914 0.04203 Eigenvalues --- 0.04740 0.04865 0.05070 0.05379 0.06554 Eigenvalues --- 0.08495 0.10352 0.13800 0.14054 0.15211 Eigenvalues --- 0.16143 0.18207 0.21862 0.24590 0.27754 Eigenvalues --- 0.29237 0.31795 0.33753 0.34247 0.34549 Eigenvalues --- 0.34639 0.35124 0.35449 0.38050 0.50200 Eigenvalues --- 0.91827 1.060321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.57146899D-04 EMin= 2.37916310D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02323152 RMS(Int)= 0.00023770 Iteration 2 RMS(Cart)= 0.00033815 RMS(Int)= 0.00009810 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009810 Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74181 -0.00011 0.00000 0.00008 0.00008 2.74189 R2 2.85876 -0.00005 0.00000 -0.00002 -0.00002 2.85873 R3 2.06289 0.00002 0.00000 -0.00013 -0.00013 2.06275 R4 2.06331 0.00002 0.00000 0.00021 0.00021 2.06352 R5 2.54215 0.00023 0.00000 0.00084 0.00084 2.54299 R6 2.27250 -0.00003 0.00000 -0.00044 -0.00044 2.27207 R7 2.74859 -0.00005 0.00000 -0.00014 -0.00014 2.74846 R8 2.06408 -0.00001 0.00000 -0.00010 -0.00010 2.06398 R9 2.06151 -0.00004 0.00000 -0.00023 -0.00023 2.06128 R10 2.06178 -0.00003 0.00000 0.00006 0.00006 2.06184 R11 2.26619 0.00003 0.00000 0.00001 0.00001 2.26620 R12 2.01080 -0.00000 0.00000 -0.00001 -0.00001 2.01079 A1 1.87093 0.00007 0.00000 0.00011 0.00011 1.87104 A2 1.90624 0.00018 0.00000 0.00213 0.00213 1.90837 A3 1.89801 -0.00027 0.00000 -0.00238 -0.00238 1.89563 A4 1.94573 -0.00010 0.00000 -0.00007 -0.00007 1.94566 A5 1.94588 0.00010 0.00000 -0.00007 -0.00007 1.94582 A6 1.89616 0.00001 0.00000 0.00026 0.00026 1.89642 A7 2.10689 -0.00051 0.00000 -0.00243 -0.00243 2.10446 A8 2.11026 0.00057 0.00000 0.00234 0.00195 2.11220 A9 2.04520 -0.00059 0.00000 -0.00188 -0.00226 2.04294 A10 2.12672 0.00024 0.00000 0.00171 0.00133 2.12804 A11 1.91267 -0.00000 0.00000 0.00016 0.00016 1.91284 A12 1.93544 -0.00001 0.00000 -0.00018 -0.00018 1.93526 A13 1.93444 -0.00002 0.00000 -0.00033 -0.00033 1.93411 A14 1.89365 0.00001 0.00000 0.00067 0.00067 1.89432 A15 1.89284 0.00001 0.00000 -0.00017 -0.00017 1.89268 A16 1.89378 0.00001 0.00000 -0.00014 -0.00014 1.89365 A17 3.19592 -0.00020 0.00000 -0.00196 -0.00196 3.19396 A18 3.15423 -0.00007 0.00000 0.00021 0.00021 3.15444 A19 3.15943 0.00023 0.00000 -0.00160 -0.00160 3.15784 A20 3.14712 0.00013 0.00000 0.00032 0.00032 3.14744 D1 3.11130 -0.00001 0.00000 -0.00868 -0.00868 3.10262 D2 -1.06141 0.00002 0.00000 -0.00748 -0.00748 -1.06888 D3 1.00528 -0.00002 0.00000 -0.00733 -0.00733 0.99796 D4 -3.13858 0.00015 0.00000 0.00207 0.00207 -3.13651 D5 -1.04846 0.00015 0.00000 0.00290 0.00290 -1.04556 D6 1.05611 0.00015 0.00000 0.00238 0.00238 1.05849 D7 1.05929 -0.00006 0.00000 -0.00056 -0.00056 1.05873 D8 -3.13377 -0.00006 0.00000 0.00027 0.00027 -3.13351 D9 -1.02921 -0.00006 0.00000 -0.00025 -0.00025 -1.02946 D10 -1.06321 -0.00008 0.00000 -0.00079 -0.00079 -1.06400 D11 1.02691 -0.00008 0.00000 0.00003 0.00003 1.02695 D12 3.13148 -0.00008 0.00000 -0.00048 -0.00048 3.13100 D13 -2.82743 -0.00536 0.00000 0.00000 0.00000 -2.82743 D14 0.26663 -0.00044 0.00000 0.05083 0.05078 0.31741 D15 3.09182 0.00513 0.00000 0.05314 0.05319 -3.13818 Item Value Threshold Converged? Maximum Force 0.002458 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.054769 0.001800 NO RMS Displacement 0.023225 0.001200 NO Predicted change in Energy=-1.295335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439349 -0.219842 0.748597 2 8 0 0.260307 1.026486 0.998383 3 6 0 0.953192 1.206069 2.137924 4 8 0 1.262442 2.307420 2.508026 5 6 0 -1.153332 -0.074203 -0.577113 6 1 0 -1.699487 -0.992951 -0.801935 7 1 0 -1.863691 0.753028 -0.547332 8 1 0 -0.441125 0.109939 -1.382910 9 1 0 0.280242 -1.040347 0.726977 10 1 0 -1.143298 -0.394005 1.565004 11 6 0 1.309681 0.013472 2.890234 12 6 0 1.636402 -0.932288 3.551232 13 1 0 1.933002 -1.762777 4.146674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450946 0.000000 3 C 2.429531 1.345695 0.000000 4 O 3.518343 2.219029 1.202325 0.000000 5 C 1.512776 2.385807 3.667147 4.585431 0.000000 6 H 2.142380 3.340667 4.529367 5.533652 1.092213 7 H 2.157465 2.641094 3.917994 4.639402 1.090783 8 H 2.156868 2.646246 3.942321 4.782306 1.091079 9 H 1.091562 2.084672 2.736790 3.917193 2.165461 10 H 1.091969 2.075803 2.698841 3.738258 2.165881 11 C 2.774915 2.388825 1.454421 2.326050 4.254012 12 C 3.559647 3.499639 2.652694 3.424008 5.055903 13 H 4.422174 4.526547 3.716066 4.438617 5.889898 6 7 8 9 10 6 H 0.000000 7 H 1.772069 0.000000 8 H 1.771263 1.770719 0.000000 9 H 2.501828 3.071889 2.509014 0.000000 10 H 2.504093 2.509305 3.072003 1.773841 0.000000 11 C 4.868274 4.736464 4.618916 2.617244 2.817690 12 C 5.484696 5.647049 5.454183 3.134847 3.458552 13 H 6.186787 6.540477 6.302368 3.866244 4.242897 11 12 13 11 C 0.000000 12 C 1.199219 0.000000 13 H 2.263235 1.064065 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4096480 1.8322512 1.3205672 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8209038784 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.30D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000881 0.005864 0.000859 Rot= 0.999996 -0.001565 -0.000188 -0.002182 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) = -344.626996585 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0039 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 6 0.001911406 -0.000864683 -0.001068964 2 8 -0.001906536 0.001314745 0.000859416 3 6 -0.002509343 -0.000140017 0.001791792 4 8 0.002460234 -0.000238396 -0.001582850 5 6 0.000086556 0.000021953 0.000014719 6 1 -0.000029757 -0.000003055 0.000001151 7 1 -0.000047291 -0.000010855 -0.000006588 8 1 -0.000007510 -0.000016494 0.000025046 9 1 0.000053015 -0.000001318 0.000014314 10 1 -0.000001753 0.000005841 -0.000012454 11 6 -0.000005704 -0.000049662 -0.000046413 12 6 -0.000008069 -0.000019131 0.000010736 13 1 0.000004750 0.000001072 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509343 RMS 0.000874257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003735649 RMS 0.000673777 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 34 out of 61 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= -1.29D-04 DEPred=-1.30D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 7.5944D-01 2.2546D-01 Trust test= 9.98D-01 RLast= 7.52D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00273 0.02555 0.03919 0.04209 Eigenvalues --- 0.04729 0.04827 0.05097 0.05378 0.06558 Eigenvalues --- 0.08498 0.10351 0.13802 0.14063 0.15211 Eigenvalues --- 0.16148 0.18195 0.21870 0.24585 0.27754 Eigenvalues --- 0.29215 0.31777 0.33755 0.34250 0.34549 Eigenvalues --- 0.34640 0.35125 0.35460 0.38050 0.50178 Eigenvalues --- 0.91832 1.060321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.02738248D-07 EMin= 2.38220132D-03 Quartic linear search produced a step of 0.00645. Iteration 1 RMS(Cart)= 0.00272885 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74189 -0.00002 0.00000 -0.00004 -0.00004 2.74185 R2 2.85873 -0.00003 -0.00000 -0.00015 -0.00015 2.85858 R3 2.06275 0.00004 -0.00000 0.00009 0.00009 2.06284 R4 2.06352 -0.00001 0.00000 -0.00000 -0.00000 2.06352 R5 2.54299 0.00006 0.00001 0.00035 0.00035 2.54335 R6 2.27207 -0.00007 -0.00000 -0.00014 -0.00014 2.27192 R7 2.74846 0.00003 -0.00000 0.00008 0.00008 2.74853 R8 2.06398 0.00002 -0.00000 0.00007 0.00006 2.06405 R9 2.06128 0.00002 -0.00000 0.00008 0.00007 2.06135 R10 2.06184 -0.00003 0.00000 -0.00008 -0.00008 2.06176 R11 2.26620 0.00002 0.00000 0.00001 0.00001 2.26621 R12 2.01079 0.00000 -0.00000 0.00000 0.00000 2.01079 A1 1.87104 0.00007 0.00000 0.00030 0.00030 1.87134 A2 1.90837 -0.00005 0.00001 -0.00026 -0.00025 1.90812 A3 1.89563 -0.00001 -0.00002 -0.00003 -0.00005 1.89558 A4 1.94566 0.00001 -0.00000 0.00003 0.00003 1.94569 A5 1.94582 -0.00002 -0.00000 -0.00008 -0.00008 1.94574 A6 1.89642 0.00001 0.00000 0.00003 0.00003 1.89645 A7 2.10446 -0.00014 -0.00002 -0.00041 -0.00043 2.10404 A8 2.11220 -0.00006 0.00001 -0.00031 -0.00030 2.11190 A9 2.04294 -0.00006 -0.00001 -0.00021 -0.00023 2.04271 A10 2.12804 0.00012 0.00001 0.00052 0.00053 2.12857 A11 1.91284 0.00000 0.00000 -0.00014 -0.00014 1.91269 A12 1.93526 0.00003 -0.00000 0.00028 0.00028 1.93554 A13 1.93411 -0.00002 -0.00000 0.00003 0.00003 1.93414 A14 1.89432 -0.00003 0.00000 -0.00043 -0.00043 1.89389 A15 1.89268 0.00001 -0.00000 0.00003 0.00003 1.89271 A16 1.89365 0.00001 -0.00000 0.00022 0.00022 1.89387 A17 3.19396 -0.00000 -0.00001 -0.00002 -0.00003 3.19393 A18 3.15444 0.00001 0.00000 0.00010 0.00010 3.15454 A19 3.15784 0.00000 -0.00001 0.00023 0.00022 3.15805 A20 3.14744 -0.00000 0.00000 -0.00032 -0.00032 3.14712 D1 3.10262 0.00001 -0.00006 0.00361 0.00356 3.10618 D2 -1.06888 0.00003 -0.00005 0.00368 0.00363 -1.06525 D3 0.99796 -0.00000 -0.00005 0.00355 0.00351 1.00146 D4 -3.13651 -0.00001 0.00001 -0.00003 -0.00002 -3.13652 D5 -1.04556 -0.00003 0.00002 -0.00048 -0.00046 -1.04602 D6 1.05849 -0.00000 0.00002 0.00001 0.00002 1.05851 D7 1.05873 0.00001 -0.00000 0.00008 0.00008 1.05881 D8 -3.13351 -0.00001 0.00000 -0.00037 -0.00037 -3.13387 D9 -1.02946 0.00002 -0.00000 0.00012 0.00012 -1.02934 D10 -1.06400 0.00001 -0.00001 0.00007 0.00007 -1.06393 D11 1.02695 -0.00001 0.00000 -0.00038 -0.00038 1.02657 D12 3.13100 0.00001 -0.00000 0.00011 0.00010 3.13110 D13 -2.82743 -0.00374 0.00000 0.00000 -0.00000 -2.82743 D14 0.31741 -0.00194 0.00033 0.00002 0.00035 0.31776 D15 -3.13818 0.00188 0.00034 0.00002 0.00037 -3.13781 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007631 0.001800 NO RMS Displacement 0.002729 0.001200 NO Predicted change in Energy=-2.098339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440947 -0.218558 0.749931 2 8 0 0.258839 1.027748 0.999349 3 6 0 0.952879 1.206548 2.138533 4 8 0 1.262379 2.307705 2.508761 5 6 0 -1.152350 -0.074848 -0.577282 6 1 0 -1.698376 -0.993861 -0.801498 7 1 0 -1.862897 0.752370 -0.550335 8 1 0 -0.438614 0.107677 -1.382034 9 1 0 0.278487 -1.039329 0.731015 10 1 0 -1.146549 -0.391197 1.565233 11 6 0 1.310201 0.013175 2.889293 12 6 0 1.637371 -0.933203 3.549196 13 1 0 1.934562 -1.764227 4.143597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450926 0.000000 3 C 2.429381 1.345883 0.000000 4 O 3.518068 2.218942 1.202250 0.000000 5 C 1.512694 2.385988 3.667372 4.585971 0.000000 6 H 2.142231 3.340755 4.529319 5.533915 1.092247 7 H 2.157623 2.641803 3.919807 4.641604 1.090822 8 H 2.156782 2.646499 3.941847 4.782445 1.091036 9 H 1.091608 2.084513 2.734935 3.915489 2.165447 10 H 1.091968 2.075751 2.699825 3.738615 2.165752 11 C 2.774362 2.388850 1.454461 2.326361 4.253122 12 C 3.558934 3.499628 2.652741 3.424414 5.054418 13 H 4.421438 4.526529 3.716112 4.439048 5.888101 6 7 8 9 10 6 H 0.000000 7 H 1.771855 0.000000 8 H 1.771274 1.770857 0.000000 9 H 2.501730 3.072063 2.508950 0.000000 10 H 2.503824 2.509289 3.071877 1.773900 0.000000 11 C 4.866990 4.737721 4.616439 2.613495 2.819977 12 C 5.482648 5.647937 5.450704 3.130491 3.461227 13 H 6.184309 6.541175 6.298301 3.861836 4.245753 11 12 13 11 C 0.000000 12 C 1.199227 0.000000 13 H 2.263242 1.064066 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4075603 1.8328336 1.3207221 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.8240859176 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.30D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000716 0.001310 0.000074 Rot= 1.000000 -0.000194 -0.000112 -0.000152 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) = -344.626996798 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0039 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 6 0.001961829 -0.000891125 -0.001063311 2 8 -0.001890956 0.001282667 0.000954555 3 6 -0.002569778 -0.000189872 0.001598404 4 8 0.002498649 -0.000205970 -0.001488044 5 6 0.000008970 0.000002017 -0.000000609 6 1 -0.000005319 -0.000000446 -0.000003642 7 1 -0.000002678 -0.000003098 0.000001776 8 1 -0.000001028 -0.000001831 0.000000888 9 1 0.000000702 0.000002897 -0.000002137 10 1 -0.000000383 0.000005171 0.000000451 11 6 -0.000000846 -0.000000753 0.000002555 12 6 -0.000000031 0.000001312 -0.000000957 13 1 0.000000869 -0.000000969 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569778 RMS 0.000871199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003722441 RMS 0.000670375 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 34 out of 61 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= -2.13D-07 DEPred=-2.10D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.36D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00235 0.00271 0.02559 0.03911 0.04211 Eigenvalues --- 0.04713 0.04786 0.05094 0.05355 0.06576 Eigenvalues --- 0.08497 0.10347 0.13805 0.14054 0.15201 Eigenvalues --- 0.16178 0.18263 0.22400 0.24062 0.27880 Eigenvalues --- 0.29282 0.31874 0.33822 0.34163 0.34559 Eigenvalues --- 0.34637 0.35122 0.35505 0.38050 0.50611 Eigenvalues --- 0.91774 1.060471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.33679589D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03026 -0.03026 Iteration 1 RMS(Cart)= 0.00014030 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74185 0.00000 -0.00000 0.00000 0.00000 2.74186 R2 2.85858 0.00000 -0.00000 0.00000 -0.00000 2.85857 R3 2.06284 -0.00000 0.00000 -0.00001 -0.00000 2.06284 R4 2.06352 -0.00000 -0.00000 0.00000 0.00000 2.06352 R5 2.54335 0.00001 0.00001 -0.00001 0.00000 2.54335 R6 2.27192 -0.00000 -0.00000 -0.00000 -0.00000 2.27192 R7 2.74853 -0.00000 0.00000 -0.00000 -0.00000 2.74853 R8 2.06405 0.00000 0.00000 0.00001 0.00001 2.06406 R9 2.06135 -0.00000 0.00000 -0.00000 -0.00000 2.06135 R10 2.06176 -0.00000 -0.00000 -0.00000 -0.00001 2.06175 R11 2.26621 -0.00000 0.00000 -0.00000 -0.00000 2.26621 R12 2.01079 0.00000 0.00000 0.00000 0.00000 2.01079 A1 1.87134 0.00001 0.00001 0.00003 0.00004 1.87138 A2 1.90812 -0.00000 -0.00001 -0.00001 -0.00002 1.90811 A3 1.89558 -0.00001 -0.00000 -0.00004 -0.00004 1.89554 A4 1.94569 -0.00000 0.00000 -0.00001 -0.00001 1.94568 A5 1.94574 -0.00000 -0.00000 -0.00000 -0.00000 1.94573 A6 1.89645 0.00000 0.00000 0.00003 0.00003 1.89649 A7 2.10404 0.00001 -0.00001 0.00003 0.00001 2.10405 A8 2.11190 -0.00000 -0.00001 0.00002 0.00001 2.11191 A9 2.04271 0.00001 -0.00001 0.00002 0.00002 2.04272 A10 2.12857 -0.00001 0.00002 -0.00004 -0.00002 2.12855 A11 1.91269 0.00001 -0.00000 0.00002 0.00001 1.91271 A12 1.93554 -0.00000 0.00001 -0.00001 -0.00000 1.93554 A13 1.93414 0.00000 0.00000 0.00001 0.00001 1.93415 A14 1.89389 -0.00000 -0.00001 -0.00004 -0.00005 1.89384 A15 1.89271 -0.00000 0.00000 -0.00001 -0.00001 1.89270 A16 1.89387 0.00000 0.00001 0.00002 0.00003 1.89390 A17 3.19393 0.00001 -0.00000 0.00008 0.00008 3.19401 A18 3.15454 0.00000 0.00000 0.00001 0.00001 3.15455 A19 3.15805 -0.00000 0.00001 -0.00010 -0.00009 3.15796 A20 3.14712 -0.00000 -0.00001 -0.00001 -0.00002 3.14710 D1 3.10618 0.00000 0.00011 -0.00001 0.00010 3.10628 D2 -1.06525 0.00000 0.00011 -0.00001 0.00010 -1.06515 D3 1.00146 -0.00000 0.00011 -0.00000 0.00011 1.00157 D4 -3.13652 0.00000 -0.00000 -0.00000 -0.00000 -3.13653 D5 -1.04602 -0.00000 -0.00001 -0.00004 -0.00006 -1.04608 D6 1.05851 0.00000 0.00000 -0.00001 -0.00001 1.05850 D7 1.05881 0.00000 0.00000 -0.00000 -0.00000 1.05881 D8 -3.13387 -0.00000 -0.00001 -0.00004 -0.00005 -3.13393 D9 -1.02934 0.00000 0.00000 -0.00001 -0.00001 -1.02935 D10 -1.06393 0.00000 0.00000 -0.00003 -0.00003 -1.06396 D11 1.02657 -0.00000 -0.00001 -0.00007 -0.00008 1.02648 D12 3.13110 -0.00000 0.00000 -0.00004 -0.00004 3.13106 D13 -2.82743 -0.00372 -0.00000 0.00000 -0.00000 -2.82743 D14 0.31776 -0.00195 0.00001 0.00006 0.00007 0.31784 D15 -3.13781 0.00186 0.00001 0.00007 0.00008 -3.13773 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-6.393484D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4509 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5127 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,10) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3459 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4545 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,8) 1.091 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1992 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.22 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.3274 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.6088 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.48 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4825 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.6588 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5525 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.003 -DE/DX = 0.0 ! ! A9 A(2,3,11) 117.0385 -DE/DX = 0.0 ! ! A10 A(4,3,11) 121.9581 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.5893 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8983 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.818 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.512 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4441 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5106 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.9985 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7418 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.9432 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.3167 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.9709 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -61.0343 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 57.3795 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.7095 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -59.9327 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.6481 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.6654 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.5577 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.9769 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.9588 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.818 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.3988 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -162.0 -DE/DX = -0.0037 ! ! D14 D(1,2,3,11) 18.2065 -DE/DX = -0.0019 ! ! D15 D(2,3,4,11) -179.7832 -DE/DX = 0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02597273 RMS(Int)= 0.00896576 Iteration 2 RMS(Cart)= 0.00075698 RMS(Int)= 0.00895753 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00895752 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00895752 Iteration 1 RMS(Cart)= 0.00894924 RMS(Int)= 0.00307943 Iteration 2 RMS(Cart)= 0.00307917 RMS(Int)= 0.00340893 Iteration 3 RMS(Cart)= 0.00105849 RMS(Int)= 0.00365289 Iteration 4 RMS(Cart)= 0.00036376 RMS(Int)= 0.00374864 Iteration 5 RMS(Cart)= 0.00012500 RMS(Int)= 0.00378281 Iteration 6 RMS(Cart)= 0.00004295 RMS(Int)= 0.00379469 Iteration 7 RMS(Cart)= 0.00001476 RMS(Int)= 0.00379879 Iteration 8 RMS(Cart)= 0.00000507 RMS(Int)= 0.00380020 Iteration 9 RMS(Cart)= 0.00000174 RMS(Int)= 0.00380069 Iteration 10 RMS(Cart)= 0.00000060 RMS(Int)= 0.00380085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458221 -0.212126 0.756956 2 8 0 0.274396 1.018163 0.991358 3 6 0 0.956496 1.200512 2.137179 4 8 0 1.199881 2.305652 2.543577 5 6 0 -1.145244 -0.075708 -0.583817 6 1 0 -1.714855 -0.982899 -0.797392 7 1 0 -1.831384 0.772352 -0.584978 8 1 0 -0.414510 0.068800 -1.381063 9 1 0 0.236829 -1.053869 0.766159 10 1 0 -1.180709 -0.346732 1.564662 11 6 0 1.328930 0.008508 2.882758 12 6 0 1.667923 -0.936463 3.538705 13 1 0 1.975454 -1.766189 4.129656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450959 0.000000 3 C 2.429400 1.345889 0.000000 4 O 3.504358 2.218904 1.202385 0.000000 5 C 1.512707 2.386024 3.667406 4.577235 0.000000 6 H 2.142245 3.340806 4.529359 5.520174 1.092275 7 H 2.157675 2.641887 3.919915 4.618164 1.090869 8 H 2.156839 2.646557 3.941885 4.797142 1.091080 9 H 1.091654 2.084572 2.734931 3.920850 2.165493 10 H 1.092015 2.075799 2.699885 3.696027 2.165797 11 C 2.785969 2.389318 1.454466 2.325633 4.259786 12 C 3.575371 3.500208 2.652747 3.423544 5.064583 13 H 4.439932 4.527155 3.716122 4.438136 5.900281 6 7 8 9 10 6 H 0.000000 7 H 1.771892 0.000000 8 H 1.771338 1.770951 0.000000 9 H 2.501758 3.072158 2.509022 0.000000 10 H 2.503861 2.509319 3.071974 1.773996 0.000000 11 C 4.877603 4.753550 4.606885 2.607934 2.856897 12 C 5.499734 5.671857 5.436101 3.122311 3.515584 13 H 6.205459 6.569930 6.280696 3.852705 4.307600 11 12 13 11 C 0.000000 12 C 1.199230 0.000000 13 H 2.263250 1.064070 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4193224 1.8264834 1.3213463 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.7741683908 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.28D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007378 0.012520 -0.004217 Rot= 0.999968 -0.004549 0.000096 -0.006538 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.626188270 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0039 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 6 0.002949401 -0.001376371 -0.001432319 2 8 -0.001025565 0.001646933 -0.000307427 3 6 -0.009216455 -0.000049984 0.005822650 4 8 0.005574725 -0.000148135 -0.003007352 5 6 -0.000020594 0.000015251 0.000008648 6 1 -0.000003089 0.000004769 0.000008023 7 1 0.000033024 -0.000028041 0.000015543 8 1 -0.000006347 -0.000017816 0.000032979 9 1 -0.000086365 -0.000133244 -0.000013518 10 1 0.000048065 0.000230588 0.000126337 11 6 0.001821250 -0.000081740 -0.001271354 12 6 0.000031467 -0.000065746 -0.000030916 13 1 -0.000099518 0.000003534 0.000048707 ------------------------------------------------------------------- Cartesian Forces: Max 0.009216455 RMS 0.002151659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006396945 RMS 0.001271117 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00270 0.02559 0.03911 0.04211 Eigenvalues --- 0.04714 0.04787 0.05094 0.05355 0.06576 Eigenvalues --- 0.08496 0.10348 0.13805 0.14054 0.15201 Eigenvalues --- 0.16175 0.18274 0.22395 0.24062 0.27869 Eigenvalues --- 0.29279 0.31875 0.33821 0.34163 0.34559 Eigenvalues --- 0.34637 0.35122 0.35505 0.38050 0.50627 Eigenvalues --- 0.91773 1.060471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.61004021D-04 EMin= 2.35082571D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02973535 RMS(Int)= 0.00033512 Iteration 2 RMS(Cart)= 0.00041637 RMS(Int)= 0.00009912 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009912 Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000356 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74192 -0.00016 0.00000 -0.00002 -0.00002 2.74189 R2 2.85860 -0.00006 0.00000 -0.00024 -0.00024 2.85836 R3 2.06293 0.00005 0.00000 -0.00003 -0.00003 2.06290 R4 2.06361 0.00003 0.00000 0.00027 0.00027 2.06388 R5 2.54336 0.00033 0.00000 0.00153 0.00153 2.54489 R6 2.27218 -0.00002 0.00000 -0.00062 -0.00062 2.27155 R7 2.74854 -0.00008 0.00000 -0.00008 -0.00008 2.74846 R8 2.06410 -0.00000 0.00000 0.00005 0.00005 2.06415 R9 2.06144 -0.00005 0.00000 -0.00017 -0.00017 2.06128 R10 2.06184 -0.00003 0.00000 -0.00006 -0.00006 2.06178 R11 2.26622 0.00004 0.00000 0.00003 0.00003 2.26624 R12 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A1 1.87134 0.00011 0.00000 0.00080 0.00080 1.87214 A2 1.90812 0.00014 0.00000 0.00165 0.00165 1.90977 A3 1.89556 -0.00028 0.00000 -0.00281 -0.00281 1.89275 A4 1.94569 -0.00009 0.00000 -0.00008 -0.00009 1.94561 A5 1.94573 0.00009 0.00000 -0.00019 -0.00019 1.94555 A6 1.89649 0.00002 0.00000 0.00059 0.00059 1.89708 A7 2.10402 -0.00070 0.00000 -0.00342 -0.00342 2.10060 A8 2.11165 0.00073 0.00000 0.00254 0.00215 2.11379 A9 2.04334 -0.00073 0.00000 -0.00208 -0.00247 2.04087 A10 2.12724 0.00022 0.00000 0.00166 0.00127 2.12851 A11 1.91267 -0.00000 0.00000 0.00008 0.00008 1.91275 A12 1.93555 -0.00002 0.00000 0.00005 0.00005 1.93560 A13 1.93416 -0.00002 0.00000 -0.00019 -0.00019 1.93396 A14 1.89385 0.00001 0.00000 -0.00014 -0.00014 1.89371 A15 1.89272 0.00001 0.00000 -0.00016 -0.00016 1.89255 A16 1.89390 0.00002 0.00000 0.00036 0.00036 1.89426 A17 3.19401 -0.00024 0.00000 -0.00170 -0.00170 3.19231 A18 3.15455 -0.00008 0.00000 0.00040 0.00040 3.15495 A19 3.15796 0.00022 0.00000 -0.00227 -0.00227 3.15569 A20 3.14710 0.00012 0.00000 -0.00029 -0.00029 3.14681 D1 3.10628 0.00001 0.00000 0.00168 0.00168 3.10796 D2 -1.06516 0.00004 0.00000 0.00300 0.00300 -1.06216 D3 1.00158 -0.00001 0.00000 0.00302 0.00302 1.00460 D4 -3.13653 0.00014 0.00000 0.00221 0.00221 -3.13432 D5 -1.04609 0.00014 0.00000 0.00212 0.00212 -1.04397 D6 1.05850 0.00014 0.00000 0.00248 0.00248 1.06098 D7 1.05882 -0.00005 0.00000 -0.00026 -0.00026 1.05855 D8 -3.13393 -0.00005 0.00000 -0.00035 -0.00035 -3.13428 D9 -1.02934 -0.00005 0.00000 0.00001 0.00001 -1.02933 D10 -1.06397 -0.00008 0.00000 -0.00083 -0.00083 -1.06479 D11 1.02648 -0.00008 0.00000 -0.00092 -0.00092 1.02556 D12 3.13106 -0.00008 0.00000 -0.00056 -0.00056 3.13050 D13 -2.72271 -0.00640 0.00000 0.00000 0.00000 -2.72271 D14 0.37270 -0.00098 0.00000 0.05108 0.05103 0.42373 D15 3.09317 0.00565 0.00000 0.05347 0.05352 -3.13650 Item Value Threshold Converged? Maximum Force 0.002462 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.068549 0.001800 NO RMS Displacement 0.029727 0.001200 NO Predicted change in Energy=-1.315265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475195 -0.205284 0.765908 2 8 0 0.271348 1.017428 0.995900 3 6 0 0.935864 1.201723 2.152640 4 8 0 1.190634 2.305978 2.553451 5 6 0 -1.136207 -0.079614 -0.588774 6 1 0 -1.716967 -0.980771 -0.797965 7 1 0 -1.808114 0.779230 -0.615754 8 1 0 -0.389182 0.039673 -1.374970 9 1 0 0.205327 -1.058124 0.800959 10 1 0 -1.214129 -0.314088 1.562743 11 6 0 1.331540 0.007568 2.882559 12 6 0 1.688338 -0.940663 3.524229 13 1 0 2.011728 -1.773056 4.102833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450946 0.000000 3 C 2.427711 1.346697 0.000000 4 O 3.503817 2.220679 1.202055 0.000000 5 C 1.512578 2.386609 3.667513 4.580264 0.000000 6 H 2.142214 3.341279 4.528451 5.521671 1.092304 7 H 2.157530 2.641653 3.920704 4.622479 1.090780 8 H 2.156562 2.648269 3.943367 4.802546 1.091046 9 H 1.091639 2.085731 2.732698 3.919087 2.165307 10 H 1.092158 2.073858 2.695947 3.691765 2.165658 11 C 2.791022 2.388159 1.454423 2.326124 4.259991 12 C 3.581897 3.497774 2.652790 3.425025 5.063225 13 H 4.447219 4.524240 3.716187 4.439965 5.898170 6 7 8 9 10 6 H 0.000000 7 H 1.771755 0.000000 8 H 1.771229 1.771080 0.000000 9 H 2.501551 3.071953 2.508638 0.000000 10 H 2.504048 2.508788 3.071782 1.774474 0.000000 11 C 4.880212 4.763516 4.592218 2.595595 2.885447 12 C 5.502642 5.685303 5.411034 3.103114 3.558698 13 H 6.208760 6.585622 6.249534 3.831003 4.357384 11 12 13 11 C 0.000000 12 C 1.199245 0.000000 13 H 2.263260 1.064068 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4169471 1.8248391 1.3212301 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.7340081869 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.26D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.002685 0.008359 0.001780 Rot= 0.999994 -0.002118 -0.000477 -0.002609 Ang= -0.39 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) = -344.626319944 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0039 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 6 0.002485668 -0.001271354 -0.001164865 2 8 -0.002339344 0.001962074 0.000989505 3 6 -0.003350954 -0.000546578 0.002138810 4 8 0.003214644 -0.000063633 -0.001890340 5 6 -0.000034972 -0.000029634 0.000001930 6 1 0.000023122 0.000007103 0.000011875 7 1 0.000016809 0.000020924 -0.000004612 8 1 0.000003691 0.000012386 -0.000005275 9 1 0.000020858 -0.000020443 0.000022180 10 1 -0.000009899 -0.000019411 -0.000015977 11 6 -0.000022563 -0.000031950 -0.000078179 12 6 -0.000001043 -0.000019788 -0.000002425 13 1 -0.000006018 0.000000303 -0.000002629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350954 RMS 0.001126381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004746332 RMS 0.000855972 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 35 out of 61 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= -1.32D-04 DEPred=-1.32D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 7.5944D-01 2.2356D-01 Trust test= 1.00D+00 RLast= 7.45D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00270 0.02559 0.03903 0.04216 Eigenvalues --- 0.04727 0.04804 0.05075 0.05355 0.06577 Eigenvalues --- 0.08489 0.10348 0.13810 0.14059 0.15200 Eigenvalues --- 0.16177 0.18262 0.22402 0.24063 0.27860 Eigenvalues --- 0.29248 0.31849 0.33821 0.34162 0.34559 Eigenvalues --- 0.34635 0.35122 0.35492 0.38050 0.50578 Eigenvalues --- 0.91775 1.060471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.26926899D-07 EMin= 2.34863303D-03 Quartic linear search produced a step of 0.01011. Iteration 1 RMS(Cart)= 0.00521259 RMS(Int)= 0.00000831 Iteration 2 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74189 -0.00001 -0.00000 -0.00003 -0.00003 2.74186 R2 2.85836 -0.00001 -0.00000 0.00002 0.00002 2.85838 R3 2.06290 0.00003 -0.00000 0.00003 0.00003 2.06292 R4 2.06388 -0.00000 0.00000 0.00003 0.00004 2.06392 R5 2.54489 -0.00003 0.00002 0.00015 0.00017 2.54506 R6 2.27155 -0.00001 -0.00001 -0.00006 -0.00007 2.27148 R7 2.74846 -0.00001 -0.00000 0.00001 0.00001 2.74847 R8 2.06415 -0.00002 0.00000 -0.00006 -0.00006 2.06410 R9 2.06128 0.00001 -0.00000 0.00002 0.00002 2.06129 R10 2.06178 0.00001 -0.00000 0.00002 0.00002 2.06180 R11 2.26624 0.00001 0.00000 0.00001 0.00001 2.26625 R12 2.01080 -0.00000 -0.00000 -0.00001 -0.00001 2.01079 A1 1.87214 -0.00002 0.00001 -0.00005 -0.00004 1.87210 A2 1.90977 -0.00000 0.00002 0.00015 0.00016 1.90993 A3 1.89275 0.00003 -0.00003 -0.00002 -0.00004 1.89270 A4 1.94561 0.00002 -0.00000 0.00008 0.00008 1.94569 A5 1.94555 -0.00001 -0.00000 -0.00008 -0.00009 1.94546 A6 1.89708 -0.00001 0.00001 -0.00008 -0.00007 1.89701 A7 2.10060 -0.00016 -0.00003 -0.00025 -0.00028 2.10032 A8 2.11379 0.00003 0.00002 -0.00003 -0.00001 2.11378 A9 2.04087 -0.00017 -0.00002 -0.00053 -0.00056 2.04031 A10 2.12851 0.00013 0.00001 0.00056 0.00057 2.12908 A11 1.91275 -0.00002 0.00000 -0.00002 -0.00002 1.91274 A12 1.93560 -0.00000 0.00000 -0.00006 -0.00006 1.93554 A13 1.93396 0.00000 -0.00000 -0.00001 -0.00002 1.93395 A14 1.89371 0.00002 -0.00000 0.00014 0.00014 1.89385 A15 1.89255 0.00001 -0.00000 0.00009 0.00009 1.89264 A16 1.89426 -0.00001 0.00000 -0.00013 -0.00013 1.89413 A17 3.19231 -0.00005 -0.00002 -0.00044 -0.00046 3.19185 A18 3.15495 -0.00001 0.00000 -0.00002 -0.00001 3.15494 A19 3.15569 -0.00000 -0.00002 -0.00011 -0.00013 3.15555 A20 3.14681 0.00000 -0.00000 -0.00011 -0.00011 3.14670 D1 3.10796 0.00001 0.00002 0.00671 0.00673 3.11469 D2 -1.06216 0.00002 0.00003 0.00687 0.00690 -1.05526 D3 1.00460 0.00002 0.00003 0.00685 0.00688 1.01148 D4 -3.13432 -0.00001 0.00002 0.00061 0.00063 -3.13369 D5 -1.04397 0.00000 0.00002 0.00074 0.00076 -1.04321 D6 1.06098 -0.00001 0.00003 0.00052 0.00055 1.06152 D7 1.05855 -0.00000 -0.00000 0.00041 0.00041 1.05896 D8 -3.13428 0.00001 -0.00000 0.00054 0.00054 -3.13374 D9 -1.02933 -0.00000 0.00000 0.00032 0.00032 -1.02901 D10 -1.06479 0.00000 -0.00001 0.00051 0.00050 -1.06429 D11 1.02556 0.00001 -0.00001 0.00064 0.00063 1.02619 D12 3.13050 0.00000 -0.00001 0.00042 0.00042 3.13092 D13 -2.72271 -0.00475 0.00000 0.00000 -0.00000 -2.72271 D14 0.42373 -0.00248 0.00052 -0.00011 0.00040 0.42413 D15 -3.13650 0.00239 0.00054 -0.00011 0.00043 -3.13607 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.014306 0.001800 NO RMS Displacement 0.005214 0.001200 NO Predicted change in Energy=-3.332380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478280 -0.203451 0.768525 2 8 0 0.268240 1.019370 0.997909 3 6 0 0.934943 1.202749 2.153640 4 8 0 1.190154 2.306658 2.555009 5 6 0 -1.134228 -0.080977 -0.588919 6 1 0 -1.715344 -0.982004 -0.797519 7 1 0 -1.804842 0.778721 -0.620861 8 1 0 -0.384195 0.035124 -1.372738 9 1 0 0.201373 -1.056783 0.808529 10 1 0 -1.220298 -0.309466 1.562894 11 6 0 1.332451 0.007523 2.880818 12 6 0 1.690332 -0.941964 3.520030 13 1 0 2.014681 -1.775500 4.096442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450931 0.000000 3 C 2.427579 1.346786 0.000000 4 O 3.503690 2.220720 1.202017 0.000000 5 C 1.512588 2.386568 3.667568 4.581248 0.000000 6 H 2.142188 3.341207 4.528411 5.522378 1.092272 7 H 2.157504 2.641212 3.922254 4.625013 1.090790 8 H 2.156566 2.648468 3.941931 4.802670 1.091055 9 H 1.091652 2.085845 2.730006 3.916710 2.165385 10 H 1.092177 2.073827 2.698302 3.693058 2.165620 11 C 2.790168 2.387829 1.454430 2.326462 4.258100 12 C 3.580371 3.497180 2.652815 3.425638 5.059931 13 H 4.445359 4.523522 3.716219 4.440707 5.894035 6 7 8 9 10 6 H 0.000000 7 H 1.771826 0.000000 8 H 1.771266 1.771015 0.000000 9 H 2.501757 3.071991 2.508601 0.000000 10 H 2.503782 2.508909 3.071765 1.774456 0.000000 11 C 4.878359 4.764358 4.586979 2.589684 2.890317 12 C 5.499224 5.685418 5.403475 3.095548 3.564015 13 H 6.204319 6.585267 6.240584 3.822958 4.362707 11 12 13 11 C 0.000000 12 C 1.199248 0.000000 13 H 2.263260 1.064065 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4130078 1.8261291 1.3216614 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.7462138929 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.26D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001498 0.002335 0.000211 Rot= 1.000000 -0.000366 -0.000221 -0.000366 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) = -344.626320283 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0039 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 6 0.002470499 -0.001271281 -0.001233908 2 8 -0.002338049 0.001938098 0.001046608 3 6 -0.003354308 -0.000592320 0.002030447 4 8 0.003214563 -0.000073973 -0.001846867 5 6 -0.000016684 -0.000007802 0.000008897 6 1 0.000006898 0.000000303 -0.000000461 7 1 0.000006212 0.000005770 -0.000003160 8 1 0.000001894 0.000002244 -0.000003231 9 1 0.000004471 0.000001524 0.000001743 10 1 -0.000000089 -0.000000125 -0.000003286 11 6 0.000002682 -0.000000822 0.000003069 12 6 0.000003407 -0.000001135 -0.000000042 13 1 -0.000001497 -0.000000481 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003354308 RMS 0.001121303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004724853 RMS 0.000851115 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 35 out of 61 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= -3.39D-07 DEPred=-3.33D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.20D-02 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00221 0.00271 0.02556 0.03883 0.04216 Eigenvalues --- 0.04728 0.04805 0.05041 0.05355 0.06569 Eigenvalues --- 0.08505 0.10348 0.13795 0.14033 0.15176 Eigenvalues --- 0.16204 0.18183 0.22530 0.24082 0.28216 Eigenvalues --- 0.29640 0.31986 0.33799 0.34147 0.34560 Eigenvalues --- 0.34644 0.35123 0.35683 0.38050 0.51729 Eigenvalues --- 0.91775 1.060441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.78398542D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08630 -0.08630 Iteration 1 RMS(Cart)= 0.00048587 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74186 -0.00001 -0.00000 -0.00003 -0.00003 2.74183 R2 2.85838 -0.00000 0.00000 -0.00001 -0.00001 2.85837 R3 2.06292 0.00000 0.00000 0.00000 0.00001 2.06293 R4 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R5 2.54506 0.00000 0.00001 -0.00002 -0.00000 2.54506 R6 2.27148 -0.00000 -0.00001 0.00001 -0.00000 2.27148 R7 2.74847 0.00000 0.00000 0.00001 0.00001 2.74848 R8 2.06410 -0.00000 -0.00001 -0.00001 -0.00001 2.06408 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06130 R10 2.06180 0.00000 0.00000 0.00001 0.00001 2.06181 R11 2.26625 0.00000 0.00000 0.00000 0.00000 2.26625 R12 2.01079 -0.00000 -0.00000 -0.00000 -0.00000 2.01079 A1 1.87210 0.00001 -0.00000 0.00004 0.00003 1.87213 A2 1.90993 -0.00001 0.00001 -0.00003 -0.00002 1.90991 A3 1.89270 -0.00000 -0.00000 0.00000 -0.00000 1.89270 A4 1.94569 0.00000 0.00001 0.00001 0.00002 1.94571 A5 1.94546 -0.00000 -0.00001 -0.00002 -0.00002 1.94544 A6 1.89701 0.00000 -0.00001 0.00000 -0.00001 1.89700 A7 2.10032 0.00002 -0.00002 0.00008 0.00005 2.10037 A8 2.11378 -0.00001 -0.00000 -0.00003 -0.00003 2.11375 A9 2.04031 0.00002 -0.00005 0.00008 0.00003 2.04034 A10 2.12908 -0.00001 0.00005 -0.00005 0.00000 2.12908 A11 1.91274 -0.00000 -0.00000 -0.00000 -0.00000 1.91273 A12 1.93554 0.00000 -0.00001 0.00002 0.00002 1.93555 A13 1.93395 0.00000 -0.00000 -0.00002 -0.00002 1.93393 A14 1.89385 0.00000 0.00001 0.00006 0.00007 1.89393 A15 1.89264 -0.00000 0.00001 -0.00002 -0.00002 1.89262 A16 1.89413 -0.00000 -0.00001 -0.00004 -0.00005 1.89408 A17 3.19185 0.00000 -0.00004 0.00009 0.00005 3.19190 A18 3.15494 -0.00000 -0.00000 -0.00002 -0.00002 3.15492 A19 3.15555 -0.00000 -0.00001 -0.00009 -0.00010 3.15546 A20 3.14670 0.00000 -0.00001 0.00004 0.00003 3.14674 D1 3.11469 0.00000 0.00058 -0.00002 0.00056 3.11525 D2 -1.05526 0.00000 0.00060 -0.00001 0.00059 -1.05467 D3 1.01148 0.00000 0.00059 -0.00003 0.00057 1.01205 D4 -3.13369 -0.00000 0.00005 0.00003 0.00009 -3.13360 D5 -1.04321 0.00000 0.00007 0.00012 0.00019 -1.04302 D6 1.06152 -0.00000 0.00005 0.00008 0.00012 1.06165 D7 1.05896 -0.00000 0.00004 0.00005 0.00008 1.05905 D8 -3.13374 0.00000 0.00005 0.00014 0.00018 -3.13356 D9 -1.02901 0.00000 0.00003 0.00009 0.00012 -1.02889 D10 -1.06429 -0.00000 0.00004 0.00005 0.00009 -1.06420 D11 1.02619 0.00000 0.00005 0.00014 0.00019 1.02638 D12 3.13092 0.00000 0.00004 0.00009 0.00013 3.13105 D13 -2.72271 -0.00472 -0.00000 0.00000 -0.00000 -2.72271 D14 0.42413 -0.00248 0.00003 0.00009 0.00012 0.42426 D15 -3.13607 0.00237 0.00004 0.00010 0.00013 -3.13594 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-9.671000D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4509 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5126 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3468 -DE/DX = 0.0 ! ! R6 R(3,4) 1.202 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4544 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1992 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.2632 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.431 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.4439 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4798 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4666 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.6904 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3394 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.1109 -DE/DX = 0.0 ! ! A9 A(2,3,11) 116.901 -DE/DX = 0.0 ! ! A10 A(4,3,11) 121.9875 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.5917 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8982 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.807 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.5098 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4402 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5257 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.8795 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7647 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.7999 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2928 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.4586 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -60.4617 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 57.9535 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.5472 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -59.7716 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.8207 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.6741 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.5503 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.9579 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.9794 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.7962 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.3885 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -156.0 -DE/DX = -0.0047 ! ! D14 D(1,2,3,11) 24.3009 -DE/DX = -0.0025 ! ! D15 D(2,3,4,11) -179.6836 -DE/DX = 0.0024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02602399 RMS(Int)= 0.00897013 Iteration 2 RMS(Cart)= 0.00074953 RMS(Int)= 0.00896196 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00896196 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00896196 Iteration 1 RMS(Cart)= 0.00897982 RMS(Int)= 0.00308407 Iteration 2 RMS(Cart)= 0.00309328 RMS(Int)= 0.00341423 Iteration 3 RMS(Cart)= 0.00106447 RMS(Int)= 0.00365893 Iteration 4 RMS(Cart)= 0.00036620 RMS(Int)= 0.00375509 Iteration 5 RMS(Cart)= 0.00012597 RMS(Int)= 0.00378943 Iteration 6 RMS(Cart)= 0.00004333 RMS(Int)= 0.00380139 Iteration 7 RMS(Cart)= 0.00001490 RMS(Int)= 0.00380552 Iteration 8 RMS(Cart)= 0.00000513 RMS(Int)= 0.00380694 Iteration 9 RMS(Cart)= 0.00000176 RMS(Int)= 0.00380743 Iteration 10 RMS(Cart)= 0.00000061 RMS(Int)= 0.00380760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495996 -0.195948 0.774443 2 8 0 0.283468 1.008557 0.990894 3 6 0 0.938418 1.195440 2.152771 4 8 0 1.126752 2.299847 2.588649 5 6 0 -1.127415 -0.081904 -0.595325 6 1 0 -1.732256 -0.969298 -0.794798 7 1 0 -1.771171 0.796693 -0.655139 8 1 0 -0.362437 -0.004462 -1.369487 9 1 0 0.157008 -1.068186 0.842276 10 1 0 -1.252817 -0.263460 1.559055 11 6 0 1.351890 0.002771 2.875249 12 6 0 1.722196 -0.944335 3.510914 13 1 0 2.057346 -1.775715 4.084258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450948 0.000000 3 C 2.427611 1.346790 0.000000 4 O 3.486208 2.220670 1.202153 0.000000 5 C 1.512600 2.386584 3.667602 4.570743 0.000000 6 H 2.142178 3.341220 4.528439 5.505356 1.092287 7 H 2.157571 2.641184 3.922401 4.602129 1.090840 8 H 2.156605 2.648547 3.941864 4.816053 1.091108 9 H 1.091703 2.085891 2.729836 3.915848 2.165454 10 H 1.092223 2.073887 2.698592 3.645951 2.165650 11 C 2.804917 2.388289 1.454439 2.325808 4.266029 12 C 3.601212 3.497746 2.652828 3.424886 5.072008 13 H 4.468791 4.524126 3.716235 4.439938 5.908484 6 7 8 9 10 6 H 0.000000 7 H 1.771932 0.000000 8 H 1.771322 1.771066 0.000000 9 H 2.501821 3.072116 2.508631 0.000000 10 H 2.503736 2.509038 3.071843 1.774532 0.000000 11 C 4.891434 4.779902 4.577855 2.589918 2.930486 12 C 5.520237 5.708834 5.389561 3.096253 3.622713 13 H 6.230296 6.613373 6.223827 3.823916 4.429531 11 12 13 11 C 0.000000 12 C 1.199253 0.000000 13 H 2.263268 1.064068 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4272799 1.8183516 1.3224454 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.6858287551 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007272 0.011549 -0.003976 Rot= 0.999968 -0.004596 0.000100 -0.006556 Ang= -0.92 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) = -344.625363517 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0039 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 6 0.003335475 -0.001731845 -0.001466560 2 8 -0.001353596 0.002380078 -0.000445580 3 6 -0.010002619 -0.000859939 0.006165384 4 8 0.006249848 0.000177658 -0.003187700 5 6 -0.000012397 -0.000000511 0.000003096 6 1 -0.000003323 0.000003261 0.000008081 7 1 0.000033544 -0.000028694 0.000026392 8 1 -0.000007975 -0.000017285 0.000032874 9 1 -0.000039867 -0.000130442 0.000004982 10 1 0.000042599 0.000231499 0.000120318 11 6 0.001825299 0.000059154 -0.001271986 12 6 0.000033692 -0.000078813 -0.000032781 13 1 -0.000100682 -0.000004118 0.000043481 ------------------------------------------------------------------- Cartesian Forces: Max 0.010002619 RMS 0.002359351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007243676 RMS 0.001417457 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00221 0.00271 0.02556 0.03883 0.04216 Eigenvalues --- 0.04729 0.04807 0.05042 0.05355 0.06569 Eigenvalues --- 0.08504 0.10348 0.13795 0.14033 0.15176 Eigenvalues --- 0.16202 0.18191 0.22525 0.24082 0.28207 Eigenvalues --- 0.29634 0.31987 0.33799 0.34147 0.34560 Eigenvalues --- 0.34644 0.35122 0.35683 0.38050 0.51741 Eigenvalues --- 0.91774 1.060441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.68970089D-04 EMin= 2.20615073D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04002946 RMS(Int)= 0.00056133 Iteration 2 RMS(Cart)= 0.00070959 RMS(Int)= 0.00010167 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010167 Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000419 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74189 -0.00022 0.00000 -0.00034 -0.00034 2.74155 R2 2.85840 -0.00007 0.00000 -0.00029 -0.00029 2.85811 R3 2.06302 0.00008 0.00000 0.00010 0.00010 2.06312 R4 2.06400 0.00004 0.00000 0.00034 0.00034 2.06434 R5 2.54506 0.00041 0.00000 0.00195 0.00195 2.54702 R6 2.27174 -0.00001 0.00000 -0.00071 -0.00071 2.27103 R7 2.74849 -0.00011 0.00000 -0.00007 -0.00007 2.74842 R8 2.06412 -0.00000 0.00000 -0.00009 -0.00009 2.06404 R9 2.06139 -0.00005 0.00000 -0.00013 -0.00013 2.06126 R10 2.06190 -0.00003 0.00000 0.00003 0.00003 2.06193 R11 2.26626 0.00005 0.00000 0.00006 0.00006 2.26631 R12 2.01080 -0.00001 0.00000 -0.00002 -0.00002 2.01078 A1 1.87209 0.00014 0.00000 0.00112 0.00112 1.87321 A2 1.90992 0.00009 0.00000 0.00145 0.00145 1.91137 A3 1.89272 -0.00028 0.00000 -0.00291 -0.00291 1.88980 A4 1.94572 -0.00008 0.00000 0.00012 0.00011 1.94583 A5 1.94544 0.00009 0.00000 -0.00039 -0.00039 1.94505 A6 1.89700 0.00002 0.00000 0.00056 0.00056 1.89756 A7 2.10034 -0.00088 0.00000 -0.00402 -0.00402 2.09632 A8 2.11351 0.00089 0.00000 0.00277 0.00237 2.11589 A9 2.04092 -0.00087 0.00000 -0.00251 -0.00291 2.03801 A10 2.12786 0.00021 0.00000 0.00180 0.00140 2.12927 A11 1.91269 0.00000 0.00000 0.00004 0.00004 1.91273 A12 1.93556 -0.00003 0.00000 0.00003 0.00003 1.93559 A13 1.93393 -0.00002 0.00000 -0.00030 -0.00030 1.93363 A14 1.89394 0.00001 0.00000 0.00044 0.00044 1.89438 A15 1.89264 0.00001 0.00000 -0.00016 -0.00016 1.89248 A16 1.89408 0.00003 0.00000 -0.00005 -0.00005 1.89403 A17 3.19190 -0.00028 0.00000 -0.00212 -0.00212 3.18978 A18 3.15492 -0.00009 0.00000 0.00031 0.00031 3.15523 A19 3.15546 0.00020 0.00000 -0.00325 -0.00325 3.15220 A20 3.14674 0.00011 0.00000 -0.00030 -0.00030 3.14644 D1 3.11525 0.00003 0.00000 0.01683 0.01683 3.13208 D2 -1.05467 0.00007 0.00000 0.01848 0.01848 -1.03619 D3 1.01206 -0.00001 0.00000 0.01828 0.01828 1.03034 D4 -3.13360 0.00013 0.00000 0.00346 0.00346 -3.13014 D5 -1.04303 0.00012 0.00000 0.00405 0.00405 -1.03898 D6 1.06165 0.00012 0.00000 0.00381 0.00381 1.06546 D7 1.05905 -0.00004 0.00000 0.00091 0.00091 1.05996 D8 -3.13356 -0.00004 0.00000 0.00151 0.00151 -3.13206 D9 -1.02889 -0.00004 0.00000 0.00127 0.00127 -1.02762 D10 -1.06420 -0.00007 0.00000 0.00038 0.00038 -1.06382 D11 1.02637 -0.00007 0.00000 0.00098 0.00098 1.02735 D12 3.13105 -0.00007 0.00000 0.00074 0.00074 3.13179 D13 -2.61799 -0.00724 0.00000 0.00000 0.00000 -2.61799 D14 0.47920 -0.00143 0.00000 0.05170 0.05163 0.53084 D15 3.09496 0.00608 0.00000 0.05419 0.05425 -3.13397 Item Value Threshold Converged? Maximum Force 0.002467 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.091108 0.001800 NO RMS Displacement 0.040095 0.001200 NO Predicted change in Energy=-1.357751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520416 -0.184440 0.787009 2 8 0 0.273685 1.010805 1.000346 3 6 0 0.915556 1.196123 2.170938 4 8 0 1.116645 2.299170 2.603507 5 6 0 -1.114534 -0.088795 -0.600570 6 1 0 -1.731725 -0.968464 -0.796144 7 1 0 -1.738379 0.800831 -0.696302 8 1 0 -0.328598 -0.043905 -1.356111 9 1 0 0.113899 -1.066976 0.890488 10 1 0 -1.298467 -0.220081 1.552982 11 6 0 1.356605 0.000922 2.872550 12 6 0 1.748344 -0.950202 3.489138 13 1 0 2.102371 -1.784988 4.045931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450766 0.000000 3 C 2.425538 1.347823 0.000000 4 O 3.485392 2.222744 1.201776 0.000000 5 C 1.512449 2.387301 3.667907 4.576751 0.000000 6 H 2.142041 3.341640 4.527374 5.508927 1.092242 7 H 2.157407 2.640285 3.926919 4.613558 1.090771 8 H 2.156272 2.651047 3.940262 4.822583 1.091124 9 H 1.091757 2.086810 2.720997 3.907797 2.165442 10 H 1.092404 2.071750 2.699890 3.644584 2.165376 11 C 2.811948 2.386992 1.454403 2.326351 4.263466 12 C 3.610424 3.494890 2.652904 3.426632 5.065946 13 H 4.478989 4.520635 3.716336 4.442138 5.900468 6 7 8 9 10 6 H 0.000000 7 H 1.772122 0.000000 8 H 1.771196 1.770991 0.000000 9 H 2.502151 3.072057 2.507924 0.000000 10 H 2.503235 2.508995 3.071564 1.775079 0.000000 11 C 4.892526 4.791188 4.552307 2.571633 2.973132 12 C 5.520404 5.721998 5.348972 3.072137 3.683047 13 H 6.229984 6.627714 6.174386 3.798208 4.497714 11 12 13 11 C 0.000000 12 C 1.199282 0.000000 13 H 2.263286 1.064059 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4199001 1.8171564 1.3226879 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.6395740335 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.005732 0.012812 0.002905 Rot= 0.999989 -0.003001 -0.000923 -0.003399 Ang= -0.53 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) = -344.625499636 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0039 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 6 0.002845262 -0.001660463 -0.001259960 2 8 -0.002650379 0.002607662 0.000994027 3 6 -0.003992928 -0.001006908 0.002496929 4 8 0.003806079 0.000127085 -0.002124729 5 6 0.000089083 -0.000004713 -0.000039363 6 1 -0.000033522 0.000004722 -0.000008336 7 1 -0.000023111 -0.000022192 0.000023860 8 1 -0.000009129 -0.000007417 0.000005671 9 1 0.000014983 -0.000014056 0.000002742 10 1 -0.000004144 0.000013461 0.000003641 11 6 -0.000032036 -0.000033032 -0.000085947 12 6 -0.000014866 -0.000002422 -0.000006712 13 1 0.000004709 -0.000001726 -0.000001822 ------------------------------------------------------------------- Cartesian Forces: Max 0.003992928 RMS 0.001334786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005542896 RMS 0.000999681 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 36 out of 61 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= -1.36D-04 DEPred=-1.36D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 7.5944D-01 2.4523D-01 Trust test= 1.00D+00 RLast= 8.17D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00270 0.02557 0.03887 0.04222 Eigenvalues --- 0.04725 0.04790 0.05085 0.05355 0.06568 Eigenvalues --- 0.08504 0.10349 0.13794 0.14031 0.15176 Eigenvalues --- 0.16200 0.18183 0.22531 0.24074 0.28212 Eigenvalues --- 0.29587 0.31947 0.33798 0.34147 0.34560 Eigenvalues --- 0.34642 0.35124 0.35622 0.38050 0.51690 Eigenvalues --- 0.91775 1.060441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.72006141D-07 EMin= 2.19400961D-03 Quartic linear search produced a step of 0.01379. Iteration 1 RMS(Cart)= 0.00639266 RMS(Int)= 0.00001236 Iteration 2 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74155 0.00001 -0.00000 -0.00000 -0.00001 2.74154 R2 2.85811 0.00001 -0.00000 0.00001 0.00000 2.85812 R3 2.06312 0.00002 0.00000 -0.00001 -0.00001 2.06311 R4 2.06434 0.00001 0.00000 0.00006 0.00006 2.06441 R5 2.54702 0.00001 0.00003 0.00020 0.00022 2.54724 R6 2.27103 -0.00001 -0.00001 -0.00008 -0.00009 2.27094 R7 2.74842 -0.00003 -0.00000 -0.00002 -0.00002 2.74841 R8 2.06404 0.00002 -0.00000 0.00005 0.00005 2.06409 R9 2.06126 -0.00001 -0.00000 -0.00001 -0.00001 2.06124 R10 2.06193 -0.00001 0.00000 -0.00004 -0.00004 2.06189 R11 2.26631 -0.00000 0.00000 -0.00001 -0.00001 2.26631 R12 2.01078 0.00000 -0.00000 0.00001 0.00001 2.01079 A1 1.87321 0.00002 0.00002 0.00015 0.00016 1.87337 A2 1.91137 -0.00001 0.00002 0.00014 0.00016 1.91153 A3 1.88980 -0.00001 -0.00004 -0.00034 -0.00038 1.88942 A4 1.94583 -0.00002 0.00000 -0.00011 -0.00010 1.94573 A5 1.94505 0.00001 -0.00001 0.00005 0.00004 1.94509 A6 1.89756 0.00001 0.00001 0.00011 0.00011 1.89768 A7 2.09632 -0.00016 -0.00006 -0.00019 -0.00024 2.09607 A8 2.11589 0.00008 0.00003 0.00014 0.00016 2.11605 A9 2.03801 -0.00020 -0.00004 -0.00058 -0.00063 2.03738 A10 2.12927 0.00010 0.00002 0.00045 0.00046 2.12973 A11 1.91273 0.00002 0.00000 0.00005 0.00005 1.91278 A12 1.93559 -0.00003 0.00000 -0.00018 -0.00017 1.93542 A13 1.93363 0.00001 -0.00000 0.00018 0.00018 1.93381 A14 1.89438 -0.00002 0.00001 -0.00040 -0.00039 1.89399 A15 1.89248 -0.00000 -0.00000 0.00010 0.00010 1.89258 A16 1.89403 0.00002 -0.00000 0.00023 0.00023 1.89426 A17 3.18978 -0.00003 -0.00003 -0.00011 -0.00013 3.18965 A18 3.15523 0.00000 0.00000 0.00004 0.00004 3.15527 A19 3.15220 -0.00001 -0.00004 -0.00011 -0.00016 3.15204 A20 3.14644 -0.00001 -0.00000 -0.00038 -0.00038 3.14606 D1 3.13208 0.00003 0.00023 0.00815 0.00838 3.14046 D2 -1.03619 0.00002 0.00025 0.00819 0.00845 -1.02774 D3 1.03034 0.00001 0.00025 0.00820 0.00846 1.03880 D4 -3.13014 0.00001 0.00005 0.00058 0.00063 -3.12952 D5 -1.03898 -0.00002 0.00006 0.00001 0.00006 -1.03891 D6 1.06546 -0.00000 0.00005 0.00031 0.00036 1.06582 D7 1.05996 0.00002 0.00001 0.00038 0.00039 1.06035 D8 -3.13206 -0.00001 0.00002 -0.00019 -0.00017 -3.13223 D9 -1.02762 0.00000 0.00002 0.00010 0.00012 -1.02750 D10 -1.06382 0.00001 0.00001 0.00028 0.00029 -1.06353 D11 1.02735 -0.00001 0.00001 -0.00029 -0.00028 1.02707 D12 3.13179 -0.00000 0.00001 0.00001 0.00002 3.13181 D13 -2.61799 -0.00554 0.00000 0.00000 -0.00000 -2.61799 D14 0.53084 -0.00290 0.00071 -0.00024 0.00047 0.53131 D15 -3.13397 0.00278 0.00075 -0.00024 0.00050 -3.13347 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.016691 0.001800 NO RMS Displacement 0.006394 0.001200 NO Predicted change in Energy=-4.392372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524215 -0.181876 0.789874 2 8 0 0.270006 1.013360 1.002798 3 6 0 0.914442 1.197227 2.172346 4 8 0 1.116316 2.299600 2.606131 5 6 0 -1.111947 -0.090639 -0.600721 6 1 0 -1.729552 -0.970161 -0.795798 7 1 0 -1.734481 0.799251 -0.702271 8 1 0 -0.322700 -0.049457 -1.352987 9 1 0 0.108640 -1.064736 0.899320 10 1 0 -1.305751 -0.213793 1.552503 11 6 0 1.357462 0.000673 2.870380 12 6 0 1.750652 -0.951745 3.484034 13 1 0 2.106114 -1.787706 4.038150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450763 0.000000 3 C 2.425466 1.347942 0.000000 4 O 3.485377 2.222911 1.201727 0.000000 5 C 1.512451 2.387442 3.668072 4.578460 0.000000 6 H 2.142098 3.341786 4.527488 5.510301 1.092269 7 H 2.157279 2.640278 3.929199 4.617751 1.090764 8 H 2.156385 2.651528 3.938618 4.823220 1.091105 9 H 1.091753 2.086919 2.717791 3.904788 2.165368 10 H 1.092438 2.071495 2.702673 3.646051 2.165434 11 C 2.811146 2.386621 1.454393 2.326594 4.260853 12 C 3.609185 3.494351 2.652896 3.427002 5.061739 13 H 4.477568 4.520026 3.716334 4.442572 5.895344 6 7 8 9 10 6 H 0.000000 7 H 1.771889 0.000000 8 H 1.771267 1.771119 0.000000 9 H 2.502262 3.071911 2.507934 0.000000 10 H 2.503241 2.508799 3.071688 1.775177 0.000000 11 C 4.890096 4.791835 4.545579 2.565099 2.979178 12 C 5.516259 5.721651 5.339446 3.064265 3.690120 13 H 6.224770 6.626772 6.163198 3.790098 4.505160 11 12 13 11 C 0.000000 12 C 1.199279 0.000000 13 H 2.263287 1.064062 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151916 1.8185115 1.3231814 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.6503355838 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001681 0.003028 0.000322 Rot= 1.000000 -0.000481 -0.000248 -0.000429 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) = -344.625500089 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0039 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 6 0.002839690 -0.001656890 -0.001314261 2 8 -0.002636538 0.002612085 0.001047347 3 6 -0.003998817 -0.001091033 0.002373258 4 8 0.003788269 0.000136868 -0.002106921 5 6 0.000011980 -0.000002284 -0.000005936 6 1 -0.000006378 0.000001312 -0.000004098 7 1 -0.000007634 0.000000271 -0.000000922 8 1 -0.000003284 -0.000001865 0.000005174 9 1 0.000004947 0.000003244 0.000002924 10 1 0.000003416 0.000002913 -0.000006779 11 6 -0.000000122 -0.000004333 0.000009505 12 6 0.000002133 -0.000000046 0.000001976 13 1 0.000002338 -0.000000243 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.003998817 RMS 0.001330417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005514049 RMS 0.000993591 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 36 out of 61 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= -4.52D-07 DEPred=-4.39D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.47D-02 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00202 0.00268 0.02559 0.03860 0.04224 Eigenvalues --- 0.04710 0.04773 0.05095 0.05331 0.06567 Eigenvalues --- 0.08533 0.10359 0.13809 0.14045 0.15180 Eigenvalues --- 0.16255 0.18150 0.22650 0.23998 0.28364 Eigenvalues --- 0.29845 0.32261 0.33782 0.34146 0.34562 Eigenvalues --- 0.34658 0.35126 0.35933 0.38051 0.53478 Eigenvalues --- 0.91774 1.060471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.84344346D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16297 -0.16297 Iteration 1 RMS(Cart)= 0.00108460 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74154 0.00000 -0.00000 -0.00000 -0.00000 2.74154 R2 2.85812 0.00001 0.00000 0.00001 0.00001 2.85813 R3 2.06311 0.00000 -0.00000 0.00000 -0.00000 2.06311 R4 2.06441 -0.00001 0.00001 -0.00002 -0.00001 2.06439 R5 2.54724 0.00001 0.00004 -0.00003 0.00001 2.54725 R6 2.27094 0.00000 -0.00001 0.00001 -0.00000 2.27093 R7 2.74841 0.00001 -0.00000 0.00003 0.00003 2.74843 R8 2.06409 0.00000 0.00001 0.00000 0.00001 2.06410 R9 2.06124 0.00000 -0.00000 0.00002 0.00002 2.06126 R10 2.06189 -0.00001 -0.00001 -0.00002 -0.00002 2.06187 R11 2.26631 0.00000 -0.00000 0.00000 0.00000 2.26631 R12 2.01079 0.00000 0.00000 -0.00000 0.00000 2.01079 A1 1.87337 0.00001 0.00003 0.00002 0.00004 1.87342 A2 1.91153 -0.00001 0.00003 -0.00005 -0.00002 1.91151 A3 1.88942 -0.00000 -0.00006 0.00001 -0.00005 1.88937 A4 1.94573 0.00000 -0.00002 0.00005 0.00003 1.94576 A5 1.94509 -0.00000 0.00001 -0.00003 -0.00002 1.94507 A6 1.89768 0.00000 0.00002 -0.00000 0.00002 1.89769 A7 2.09607 0.00003 -0.00004 0.00011 0.00007 2.09614 A8 2.11605 -0.00001 0.00003 -0.00005 -0.00002 2.11603 A9 2.03738 0.00002 -0.00010 0.00014 0.00004 2.03742 A10 2.12973 -0.00003 0.00008 -0.00009 -0.00002 2.12971 A11 1.91278 0.00001 0.00001 0.00002 0.00003 1.91281 A12 1.93542 0.00000 -0.00003 0.00005 0.00002 1.93544 A13 1.93381 -0.00000 0.00003 -0.00004 -0.00001 1.93380 A14 1.89399 -0.00001 -0.00006 -0.00002 -0.00009 1.89390 A15 1.89258 -0.00000 0.00002 -0.00001 0.00001 1.89259 A16 1.89426 0.00000 0.00004 -0.00000 0.00004 1.89430 A17 3.18965 0.00001 -0.00002 0.00015 0.00013 3.18978 A18 3.15527 0.00000 0.00001 -0.00001 -0.00000 3.15526 A19 3.15204 -0.00001 -0.00003 -0.00025 -0.00028 3.15176 A20 3.14606 -0.00000 -0.00006 -0.00002 -0.00009 3.14597 D1 3.14046 0.00000 0.00137 -0.00002 0.00135 -3.14138 D2 -1.02774 0.00001 0.00138 0.00002 0.00140 -1.02635 D3 1.03880 0.00000 0.00138 -0.00000 0.00138 1.04017 D4 -3.12952 0.00000 0.00010 0.00004 0.00014 -3.12938 D5 -1.03891 -0.00000 0.00001 0.00005 0.00006 -1.03885 D6 1.06582 -0.00000 0.00006 0.00005 0.00011 1.06593 D7 1.06035 0.00000 0.00006 0.00005 0.00012 1.06047 D8 -3.13223 -0.00000 -0.00003 0.00007 0.00004 -3.13219 D9 -1.02750 0.00000 0.00002 0.00007 0.00009 -1.02740 D10 -1.06353 0.00000 0.00005 0.00004 0.00009 -1.06344 D11 1.02707 -0.00000 -0.00005 0.00005 0.00001 1.02708 D12 3.13181 0.00000 0.00000 0.00006 0.00006 3.13187 D13 -2.61799 -0.00551 -0.00000 0.00000 -0.00000 -2.61799 D14 0.53131 -0.00289 0.00008 0.00009 0.00017 0.53149 D15 -3.13347 0.00276 0.00008 0.00010 0.00018 -3.13328 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002667 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-1.897616D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524994 -0.181506 0.790252 2 8 0 0.269387 1.013609 1.003243 3 6 0 0.914207 1.197218 2.172625 4 8 0 1.116274 2.299505 2.606537 5 6 0 -1.111585 -0.090844 -0.600871 6 1 0 -1.729388 -0.970232 -0.795956 7 1 0 -1.733762 0.799191 -0.703427 8 1 0 -0.321727 -0.050383 -1.352517 9 1 0 0.107528 -1.064477 0.900710 10 1 0 -1.307163 -0.212762 1.552249 11 6 0 1.357600 0.000534 2.870228 12 6 0 1.751324 -0.951925 3.483479 13 1 0 2.107285 -1.787929 4.037208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450761 0.000000 3 C 2.425518 1.347946 0.000000 4 O 3.485408 2.222903 1.201727 0.000000 5 C 1.512459 2.387485 3.668136 4.578711 0.000000 6 H 2.142127 3.341833 4.527572 5.510529 1.092274 7 H 2.157304 2.640323 3.929611 4.618388 1.090773 8 H 2.156378 2.651622 3.938358 4.823269 1.091093 9 H 1.091753 2.086901 2.717308 3.904330 2.165397 10 H 1.092430 2.071449 2.703219 3.646375 2.165420 11 C 2.811335 2.386663 1.454407 2.326594 4.260723 12 C 3.609521 3.494429 2.652907 3.426968 5.061583 13 H 4.477970 4.520114 3.716344 4.442527 5.895168 6 7 8 9 10 6 H 0.000000 7 H 1.771846 0.000000 8 H 1.771269 1.771140 0.000000 9 H 2.502363 3.071948 2.507923 0.000000 10 H 2.503218 2.508807 3.071663 1.775182 0.000000 11 C 4.890071 4.792221 4.544701 2.564358 2.980524 12 C 5.516272 5.722099 5.338274 3.063564 3.691930 13 H 6.224803 6.627251 6.161843 3.789463 4.507175 11 12 13 11 C 0.000000 12 C 1.199280 0.000000 13 H 2.263288 1.064062 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150048 1.8184394 1.3231613 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.6478471134 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000272 0.000379 0.000115 Rot= 1.000000 -0.000079 -0.000040 -0.000070 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) = -344.625500111 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0039 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 6 0.002844186 -0.001655891 -0.001315014 2 8 -0.002638525 0.002611093 0.001048227 3 6 -0.003988972 -0.001094140 0.002366456 4 8 0.003781512 0.000135881 -0.002103165 5 6 0.000001412 -0.000001289 0.000000194 6 1 -0.000000294 0.000000020 -0.000001115 7 1 0.000000663 -0.000000255 0.000000698 8 1 -0.000000115 0.000000128 -0.000001355 9 1 0.000000404 0.000001654 -0.000000887 10 1 0.000000252 0.000002160 -0.000000128 11 6 -0.000001942 -0.000000327 0.000006012 12 6 0.000000813 0.000001286 0.000000320 13 1 0.000000606 -0.000000319 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988972 RMS 0.001329062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005508797 RMS 0.000992623 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 36 out of 61 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= -2.19D-08 DEPred=-1.90D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.43D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00171 0.00267 0.02539 0.03773 0.04162 Eigenvalues --- 0.04743 0.04780 0.05034 0.05335 0.06571 Eigenvalues --- 0.08399 0.10350 0.13832 0.14067 0.15344 Eigenvalues --- 0.16345 0.18161 0.22308 0.23926 0.28217 Eigenvalues --- 0.30050 0.31894 0.33937 0.34295 0.34589 Eigenvalues --- 0.34669 0.35126 0.35831 0.38051 0.50663 Eigenvalues --- 0.91747 1.060641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.80138198D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.39846 -0.39846 0.00000 Iteration 1 RMS(Cart)= 0.00041666 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74154 -0.00000 -0.00000 -0.00001 -0.00002 2.74152 R2 2.85813 0.00000 0.00001 -0.00000 0.00000 2.85813 R3 2.06311 -0.00000 -0.00000 -0.00000 -0.00000 2.06311 R4 2.06439 -0.00000 -0.00001 0.00001 0.00000 2.06440 R5 2.54725 0.00000 0.00000 -0.00001 -0.00001 2.54724 R6 2.27093 0.00000 -0.00000 0.00000 0.00000 2.27094 R7 2.74843 0.00000 0.00001 -0.00000 0.00001 2.74844 R8 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R9 2.06126 -0.00000 0.00001 -0.00001 -0.00000 2.06126 R10 2.06187 0.00000 -0.00001 0.00001 -0.00000 2.06187 R11 2.26631 -0.00000 0.00000 -0.00000 -0.00000 2.26631 R12 2.01079 0.00000 0.00000 0.00000 0.00000 2.01079 A1 1.87342 0.00000 0.00002 0.00000 0.00002 1.87344 A2 1.91151 -0.00000 -0.00001 0.00001 -0.00000 1.91151 A3 1.88937 -0.00000 -0.00002 -0.00001 -0.00004 1.88933 A4 1.94576 -0.00000 0.00001 -0.00001 -0.00000 1.94576 A5 1.94507 -0.00000 -0.00001 0.00001 0.00000 1.94507 A6 1.89769 0.00000 0.00001 0.00001 0.00001 1.89771 A7 2.09614 0.00002 0.00003 0.00004 0.00006 2.09621 A8 2.11603 -0.00001 -0.00001 0.00001 -0.00000 2.11603 A9 2.03742 0.00002 0.00001 0.00002 0.00003 2.03745 A10 2.12971 -0.00003 -0.00001 -0.00002 -0.00003 2.12968 A11 1.91281 0.00000 0.00001 -0.00001 0.00001 1.91281 A12 1.93544 -0.00000 0.00001 -0.00002 -0.00001 1.93542 A13 1.93380 0.00000 -0.00000 0.00002 0.00002 1.93382 A14 1.89390 -0.00000 -0.00003 0.00002 -0.00002 1.89389 A15 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A16 1.89430 -0.00000 0.00001 -0.00001 0.00001 1.89431 A17 3.18978 0.00001 0.00005 0.00005 0.00010 3.18987 A18 3.15526 0.00000 -0.00000 -0.00001 -0.00001 3.15526 A19 3.15176 -0.00000 -0.00011 -0.00004 -0.00015 3.15161 A20 3.14597 -0.00000 -0.00003 0.00000 -0.00003 3.14594 D1 -3.14138 0.00000 0.00054 0.00000 0.00054 -3.14083 D2 -1.02635 0.00000 0.00056 -0.00000 0.00055 -1.02579 D3 1.04017 -0.00000 0.00055 0.00000 0.00055 1.04072 D4 -3.12938 0.00000 0.00005 0.00001 0.00006 -3.12932 D5 -1.03885 -0.00000 0.00002 0.00001 0.00004 -1.03882 D6 1.06593 0.00000 0.00004 0.00000 0.00005 1.06598 D7 1.06047 0.00000 0.00005 0.00000 0.00005 1.06052 D8 -3.13219 0.00000 0.00002 0.00001 0.00002 -3.13217 D9 -1.02740 0.00000 0.00004 -0.00000 0.00004 -1.02737 D10 -1.06344 -0.00000 0.00004 -0.00000 0.00003 -1.06341 D11 1.02708 -0.00000 0.00000 0.00000 0.00001 1.02709 D12 3.13187 -0.00000 0.00003 -0.00001 0.00002 3.13189 D13 -2.61799 -0.00551 -0.00000 0.00000 -0.00000 -2.61799 D14 0.53149 -0.00290 0.00007 -0.00005 0.00002 0.53150 D15 -3.13328 0.00275 0.00007 -0.00005 0.00002 -3.13326 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001073 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-5.746901D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4508 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5125 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3479 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2017 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4544 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1993 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.3388 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5213 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.2529 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4838 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4441 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.7298 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1002 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.2398 -DE/DX = 0.0 ! ! A9 A(2,3,11) 116.7353 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.0233 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.5958 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8924 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.7988 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.5128 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4376 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5355 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.7607 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7834 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.5826 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2508 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.9876 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -58.8053 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 59.5976 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.3002 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -59.522 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.0734 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.7604 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4613 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.8659 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.9307 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.8475 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.4429 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -150.0 -DE/DX = -0.0055 ! ! D14 D(1,2,3,11) 30.4519 -DE/DX = -0.0029 ! ! D15 D(2,3,4,11) -179.5239 -DE/DX = 0.0028 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02606393 RMS(Int)= 0.00897535 Iteration 2 RMS(Cart)= 0.00074208 RMS(Int)= 0.00896725 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00896725 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00896725 Iteration 1 RMS(Cart)= 0.00900713 RMS(Int)= 0.00308958 Iteration 2 RMS(Cart)= 0.00310676 RMS(Int)= 0.00342052 Iteration 3 RMS(Cart)= 0.00107045 RMS(Int)= 0.00366612 Iteration 4 RMS(Cart)= 0.00036871 RMS(Int)= 0.00376275 Iteration 5 RMS(Cart)= 0.00012699 RMS(Int)= 0.00379731 Iteration 6 RMS(Cart)= 0.00004373 RMS(Int)= 0.00380936 Iteration 7 RMS(Cart)= 0.00001506 RMS(Int)= 0.00381353 Iteration 8 RMS(Cart)= 0.00000519 RMS(Int)= 0.00381497 Iteration 9 RMS(Cart)= 0.00000179 RMS(Int)= 0.00381546 Iteration 10 RMS(Cart)= 0.00000062 RMS(Int)= 0.00381563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542608 -0.172788 0.794747 2 8 0 0.284615 1.001788 0.996854 3 6 0 0.917706 1.188725 2.172104 4 8 0 1.052562 2.287826 2.639298 5 6 0 -1.105292 -0.092048 -0.606840 6 1 0 -1.746720 -0.956057 -0.794384 7 1 0 -1.698408 0.814232 -0.736293 8 1 0 -0.303394 -0.090445 -1.346801 9 1 0 0.060967 -1.072148 0.932128 10 1 0 -1.336708 -0.165237 1.544983 11 6 0 1.377431 -0.004238 2.865514 12 6 0 1.783893 -0.953322 3.475687 13 1 0 2.150942 -1.786287 4.026762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450784 0.000000 3 C 2.425561 1.347947 0.000000 4 O 3.464326 2.222894 1.201864 0.000000 5 C 1.512474 2.387499 3.668164 4.567006 0.000000 6 H 2.142133 3.341858 4.527616 5.490804 1.092298 7 H 2.157351 2.640333 3.929767 4.597165 1.090820 8 H 2.156439 2.651687 3.938280 4.835677 1.091139 9 H 1.091799 2.086964 2.717185 3.897065 2.165451 10 H 1.092477 2.071492 2.703493 3.594948 2.165468 11 C 2.828964 2.387096 1.454416 2.325999 4.269528 12 C 3.634458 3.494983 2.652918 3.426285 5.075058 13 H 4.506052 4.520716 3.716358 4.441833 5.911325 6 7 8 9 10 6 H 0.000000 7 H 1.771901 0.000000 8 H 1.771338 1.771221 0.000000 9 H 2.502410 3.072045 2.507990 0.000000 10 H 2.503227 2.508866 3.071766 1.775267 0.000000 11 C 4.905215 4.806630 4.536100 2.571282 3.022627 12 C 5.540645 5.743818 5.325196 3.074458 3.753245 13 H 6.254958 6.653336 6.146122 3.801940 4.577196 11 12 13 11 C 0.000000 12 C 1.199284 0.000000 13 H 2.263296 1.064066 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4314540 1.8094733 1.3240584 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.5787208481 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.21D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007424 0.010729 -0.003833 Rot= 0.999968 -0.004633 0.000139 -0.006514 Ang= -0.92 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) = -344.624430926 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0039 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 6 0.003558958 -0.002034678 -0.001417585 2 8 -0.001490046 0.003083793 -0.000660448 3 6 -0.010610405 -0.001764509 0.006439756 4 8 0.006732376 0.000575113 -0.003289542 5 6 0.000001770 -0.000019037 -0.000006095 6 1 -0.000006399 0.000002317 0.000007585 7 1 0.000028855 -0.000029394 0.000037406 8 1 -0.000012930 -0.000015544 0.000034576 9 1 0.000011658 -0.000128269 0.000026514 10 1 0.000043095 0.000224071 0.000111072 11 6 0.001809311 0.000208829 -0.001285950 12 6 0.000034511 -0.000090600 -0.000034691 13 1 -0.000100754 -0.000012091 0.000037403 ------------------------------------------------------------------- Cartesian Forces: Max 0.010610405 RMS 0.002530346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007851925 RMS 0.001526010 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00171 0.00267 0.02539 0.03774 0.04162 Eigenvalues --- 0.04743 0.04781 0.05037 0.05335 0.06571 Eigenvalues --- 0.08397 0.10350 0.13832 0.14067 0.15344 Eigenvalues --- 0.16343 0.18167 0.22298 0.23926 0.28207 Eigenvalues --- 0.30036 0.31896 0.33936 0.34294 0.34588 Eigenvalues --- 0.34669 0.35126 0.35829 0.38051 0.50667 Eigenvalues --- 0.91746 1.060651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.68488984D-04 EMin= 1.71083399D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04794008 RMS(Int)= 0.00078130 Iteration 2 RMS(Cart)= 0.00102808 RMS(Int)= 0.00009890 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00009890 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74158 -0.00028 0.00000 -0.00104 -0.00104 2.74055 R2 2.85816 -0.00007 0.00000 -0.00044 -0.00044 2.85772 R3 2.06320 0.00012 0.00000 0.00006 0.00006 2.06326 R4 2.06448 0.00005 0.00000 0.00061 0.00061 2.06509 R5 2.54725 0.00048 0.00000 0.00203 0.00203 2.54928 R6 2.27119 0.00000 0.00000 -0.00064 -0.00064 2.27055 R7 2.74845 -0.00015 0.00000 -0.00021 -0.00021 2.74823 R8 2.06414 0.00000 0.00000 -0.00006 -0.00006 2.06409 R9 2.06135 -0.00005 0.00000 -0.00035 -0.00035 2.06100 R10 2.06195 -0.00003 0.00000 0.00023 0.00023 2.06219 R11 2.26632 0.00006 0.00000 0.00003 0.00003 2.26635 R12 2.01079 -0.00001 0.00000 0.00000 0.00000 2.01079 A1 1.87340 0.00019 0.00000 0.00178 0.00178 1.87518 A2 1.91152 0.00004 0.00000 0.00137 0.00136 1.91288 A3 1.88935 -0.00027 0.00000 -0.00387 -0.00387 1.88548 A4 1.94577 -0.00007 0.00000 -0.00041 -0.00042 1.94535 A5 1.94507 0.00008 0.00000 -0.00003 -0.00003 1.94503 A6 1.89771 0.00003 0.00000 0.00107 0.00107 1.89878 A7 2.09618 -0.00107 0.00000 -0.00331 -0.00331 2.09286 A8 2.11583 0.00102 0.00000 0.00348 0.00309 2.11892 A9 2.03799 -0.00101 0.00000 -0.00217 -0.00256 2.03543 A10 2.12858 0.00021 0.00000 0.00061 0.00022 2.12880 A11 1.91277 0.00000 0.00000 -0.00001 -0.00001 1.91276 A12 1.93543 -0.00004 0.00000 -0.00086 -0.00085 1.93458 A13 1.93382 -0.00001 0.00000 0.00062 0.00062 1.93444 A14 1.89390 0.00002 0.00000 0.00045 0.00045 1.89435 A15 1.89261 0.00001 0.00000 -0.00021 -0.00021 1.89240 A16 1.89431 0.00003 0.00000 0.00001 0.00001 1.89432 A17 3.18987 -0.00031 0.00000 -0.00028 -0.00028 3.18960 A18 3.15526 -0.00009 0.00000 0.00018 0.00018 3.15543 A19 3.15161 0.00019 0.00000 -0.00607 -0.00607 3.14554 A20 3.14594 0.00011 0.00000 -0.00089 -0.00089 3.14505 D1 -3.14083 0.00004 0.00000 0.02916 0.02916 -3.11167 D2 -1.02580 0.00009 0.00000 0.03053 0.03053 -0.99527 D3 1.04074 -0.00001 0.00000 0.03034 0.03034 1.07108 D4 -3.12932 0.00011 0.00000 0.00431 0.00431 -3.12500 D5 -1.03882 0.00010 0.00000 0.00433 0.00433 -1.03449 D6 1.06598 0.00010 0.00000 0.00419 0.00419 1.07017 D7 1.06052 -0.00002 0.00000 0.00176 0.00176 1.06228 D8 -3.13217 -0.00002 0.00000 0.00177 0.00177 -3.13039 D9 -1.02736 -0.00002 0.00000 0.00163 0.00163 -1.02573 D10 -1.06341 -0.00006 0.00000 0.00069 0.00069 -1.06272 D11 1.02708 -0.00007 0.00000 0.00071 0.00071 1.02779 D12 3.13189 -0.00007 0.00000 0.00056 0.00056 3.13245 D13 -2.51327 -0.00785 0.00000 0.00000 0.00000 -2.51327 D14 0.58655 -0.00176 0.00000 0.05103 0.05099 0.63755 D15 3.09764 0.00638 0.00000 0.05364 0.05368 -3.13187 Item Value Threshold Converged? Maximum Force 0.002466 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.104165 0.001800 NO RMS Displacement 0.048061 0.001200 NO Predicted change in Energy=-1.356432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573160 -0.157156 0.808154 2 8 0 0.269678 1.005586 1.010234 3 6 0 0.893254 1.187132 2.192628 4 8 0 1.042656 2.284007 2.659751 5 6 0 -1.089371 -0.101409 -0.612160 6 1 0 -1.744407 -0.955569 -0.797603 7 1 0 -1.656701 0.814213 -0.783204 8 1 0 -0.265113 -0.137348 -1.326415 9 1 0 0.006229 -1.065082 0.987250 10 1 0 -1.390392 -0.112493 1.532273 11 6 0 1.382487 -0.007908 2.861603 12 6 0 1.814908 -0.959433 3.449764 13 1 0 2.204919 -1.794540 3.981484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450235 0.000000 3 C 2.423685 1.349023 0.000000 4 O 3.463893 2.225481 1.201524 0.000000 5 C 1.512241 2.388433 3.668512 4.576150 0.000000 6 H 2.141901 3.342296 4.526578 5.496897 1.092268 7 H 2.156395 2.638934 3.936612 4.615275 1.090634 8 H 2.156773 2.655603 3.934428 4.843835 1.091262 9 H 1.091831 2.087486 2.704111 3.884307 2.164974 10 H 1.092800 2.068443 2.709268 3.596407 2.165486 11 C 2.839627 2.386018 1.454303 2.325748 4.264487 12 C 3.650290 3.492899 2.652843 3.426426 5.066583 13 H 4.524242 4.518206 3.716293 4.442114 5.900898 6 7 8 9 10 6 H 0.000000 7 H 1.772013 0.000000 8 H 1.771282 1.771175 0.000000 9 H 2.502482 3.071089 2.507461 0.000000 10 H 2.502884 2.508214 3.072291 1.776239 0.000000 11 C 4.905641 4.816343 4.502314 2.554389 3.076835 12 C 5.541558 5.754642 5.273917 3.057198 3.829886 13 H 6.256254 6.664829 6.084499 3.785735 4.664137 11 12 13 11 C 0.000000 12 C 1.199300 0.000000 13 H 2.263312 1.064067 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4234217 1.8070671 1.3242284 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.5120124875 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.21D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.007720 0.015792 0.004156 Rot= 0.999985 -0.003744 -0.001184 -0.003928 Ang= -0.64 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) = -344.624570081 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0039 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 6 0.003047294 -0.002028330 -0.001117509 2 8 -0.002606423 0.003413969 0.000771339 3 6 -0.004618936 -0.001560091 0.003056535 4 8 0.004194423 0.000424871 -0.002456441 5 6 0.000059692 -0.000012027 -0.000062492 6 1 -0.000038339 0.000021430 -0.000010163 7 1 -0.000087726 0.000038380 -0.000057856 8 1 -0.000028554 -0.000007239 0.000112601 9 1 0.000081537 -0.000060442 0.000104349 10 1 0.000020891 -0.000081227 -0.000102985 11 6 0.000011370 -0.000073149 -0.000236100 12 6 -0.000018298 -0.000075475 0.000004472 13 1 -0.000016931 -0.000000668 -0.000005749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004618936 RMS 0.001525454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006157006 RMS 0.001117971 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 37 out of 61 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= -1.39D-04 DEPred=-1.36D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 7.5944D-01 2.7404D-01 Trust test= 1.03D+00 RLast= 9.13D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00267 0.02542 0.03803 0.04170 Eigenvalues --- 0.04735 0.04788 0.04928 0.05333 0.06578 Eigenvalues --- 0.08375 0.10353 0.13840 0.14087 0.15355 Eigenvalues --- 0.16363 0.18160 0.22344 0.23917 0.28212 Eigenvalues --- 0.29825 0.31864 0.33928 0.34302 0.34588 Eigenvalues --- 0.34687 0.35128 0.35717 0.38050 0.50535 Eigenvalues --- 0.91751 1.060641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.61953284D-06 EMin= 1.69571839D-03 Quartic linear search produced a step of 0.04045. Iteration 1 RMS(Cart)= 0.01012874 RMS(Int)= 0.00003034 Iteration 2 RMS(Cart)= 0.00004600 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74055 0.00009 -0.00004 0.00034 0.00030 2.74085 R2 2.85772 0.00005 -0.00002 0.00013 0.00011 2.85783 R3 2.06326 0.00011 0.00000 0.00019 0.00020 2.06346 R4 2.06509 -0.00009 0.00002 -0.00020 -0.00018 2.06492 R5 2.54928 -0.00006 0.00008 0.00041 0.00049 2.54978 R6 2.27055 -0.00005 -0.00003 -0.00019 -0.00022 2.27034 R7 2.74823 0.00001 -0.00001 0.00012 0.00011 2.74834 R8 2.06409 0.00001 -0.00000 0.00002 0.00001 2.06410 R9 2.06100 0.00009 -0.00001 0.00025 0.00024 2.06123 R10 2.06219 -0.00010 0.00001 -0.00025 -0.00024 2.06195 R11 2.26635 0.00005 0.00000 0.00003 0.00003 2.26638 R12 2.01079 -0.00001 0.00000 -0.00001 -0.00001 2.01078 A1 1.87518 -0.00000 0.00007 0.00014 0.00022 1.87539 A2 1.91288 -0.00007 0.00006 -0.00028 -0.00023 1.91265 A3 1.88548 0.00008 -0.00016 0.00035 0.00019 1.88567 A4 1.94535 0.00008 -0.00002 0.00047 0.00046 1.94581 A5 1.94503 -0.00006 -0.00000 -0.00042 -0.00042 1.94461 A6 1.89878 -0.00003 0.00004 -0.00026 -0.00021 1.89857 A7 2.09286 -0.00057 -0.00013 -0.00096 -0.00110 2.09177 A8 2.11892 0.00006 0.00013 -0.00024 -0.00013 2.11879 A9 2.03543 -0.00047 -0.00010 -0.00120 -0.00132 2.03411 A10 2.12880 0.00039 0.00001 0.00144 0.00143 2.13023 A11 1.91276 0.00003 -0.00000 0.00015 0.00015 1.91291 A12 1.93458 0.00010 -0.00003 0.00059 0.00056 1.93514 A13 1.93444 -0.00011 0.00003 -0.00057 -0.00055 1.93390 A14 1.89435 -0.00007 0.00002 -0.00045 -0.00043 1.89392 A15 1.89240 0.00003 -0.00001 0.00016 0.00015 1.89256 A16 1.89432 0.00002 0.00000 0.00011 0.00011 1.89443 A17 3.18960 -0.00018 -0.00001 -0.00168 -0.00169 3.18791 A18 3.15543 -0.00003 0.00001 0.00002 0.00003 3.15546 A19 3.14554 0.00004 -0.00025 0.00089 0.00065 3.14619 A20 3.14505 0.00001 -0.00004 -0.00032 -0.00036 3.14470 D1 -3.11167 0.00001 0.00118 0.01038 0.01156 -3.10011 D2 -0.99527 0.00007 0.00123 0.01087 0.01211 -0.98316 D3 1.07108 0.00004 0.00123 0.01061 0.01183 1.08291 D4 -3.12500 -0.00003 0.00017 0.00081 0.00098 -3.12402 D5 -1.03449 -0.00003 0.00018 0.00071 0.00089 -1.03360 D6 1.07017 -0.00002 0.00017 0.00087 0.00104 1.07121 D7 1.06228 0.00000 0.00007 0.00078 0.00085 1.06314 D8 -3.13039 0.00000 0.00007 0.00069 0.00076 -3.12963 D9 -1.02573 0.00001 0.00007 0.00085 0.00091 -1.02482 D10 -1.06272 0.00003 0.00003 0.00108 0.00110 -1.06162 D11 1.02779 0.00002 0.00003 0.00098 0.00101 1.02880 D12 3.13245 0.00004 0.00002 0.00114 0.00116 3.13361 D13 -2.51327 -0.00616 0.00000 0.00000 0.00000 -2.51327 D14 0.63755 -0.00319 0.00206 -0.00012 0.00194 0.63948 D15 -3.13187 0.00313 0.00217 -0.00012 0.00206 -3.12981 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.027138 0.001800 NO RMS Displacement 0.010139 0.001200 NO Predicted change in Energy=-2.056040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578044 -0.152840 0.812539 2 8 0 0.264754 1.010304 1.013614 3 6 0 0.891114 1.189612 2.195175 4 8 0 1.041242 2.285523 2.664032 5 6 0 -1.085262 -0.104725 -0.611350 6 1 0 -1.740750 -0.958742 -0.795898 7 1 0 -1.650033 0.810775 -0.792039 8 1 0 -0.256326 -0.146574 -1.319653 9 1 0 -0.000636 -1.060259 1.000983 10 1 0 -1.400021 -0.103402 1.530813 11 6 0 1.383703 -0.007566 2.857960 12 6 0 1.817123 -0.962136 3.440461 13 1 0 2.208123 -1.799971 3.967123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450395 0.000000 3 C 2.423280 1.349283 0.000000 4 O 3.463485 2.225533 1.201410 0.000000 5 C 1.512298 2.388795 3.668509 4.578585 0.000000 6 H 2.142062 3.342682 4.526439 5.498713 1.092275 7 H 2.156938 2.639432 3.940101 4.621933 1.090759 8 H 2.156336 2.655942 3.931416 4.844433 1.091137 9 H 1.091934 2.087540 2.698747 3.878853 2.165427 10 H 1.092706 2.068650 2.713405 3.598738 2.165164 11 C 2.837835 2.385314 1.454360 2.326616 4.259266 12 C 3.646610 3.491412 2.652970 3.428137 5.057289 13 H 4.519643 4.516365 3.716439 4.444201 5.889199 6 7 8 9 10 6 H 0.000000 7 H 1.771844 0.000000 8 H 1.771284 1.771246 0.000000 9 H 2.503414 3.071840 2.507100 0.000000 10 H 2.502256 2.508757 3.071654 1.776112 0.000000 11 C 4.900778 4.816194 4.490153 2.544194 3.085389 12 C 5.532197 5.751386 5.255761 3.043835 3.838515 13 H 6.244008 6.659653 6.062775 3.771443 4.672544 11 12 13 11 C 0.000000 12 C 1.199319 0.000000 13 H 2.263322 1.064059 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4115125 1.8105755 1.3254296 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.5361280580 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.21D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.002524 0.005356 0.000312 Rot= 0.999999 -0.000763 -0.000354 -0.000716 Ang= -0.13 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) = -344.624572401 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0039 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 6 0.003052217 -0.001997111 -0.001281522 2 8 -0.002749452 0.003258785 0.000945166 3 6 -0.004474631 -0.001626240 0.002689707 4 8 0.004171444 0.000409953 -0.002296461 5 6 0.000038228 -0.000005764 -0.000032652 6 1 -0.000016521 0.000005787 -0.000004215 7 1 -0.000019992 -0.000004304 0.000002264 8 1 -0.000002597 -0.000004371 0.000012150 9 1 0.000005276 0.000003032 0.000006340 10 1 0.000012642 -0.000008833 0.000000363 11 6 -0.000009220 -0.000022937 -0.000038019 12 6 -0.000006037 -0.000007458 -0.000003720 13 1 -0.000001356 -0.000000538 0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.004474631 RMS 0.001491596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006066872 RMS 0.001093823 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 37 out of 61 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= -2.32D-06 DEPred=-2.06D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 7.5944D-01 6.3442D-02 Trust test= 1.13D+00 RLast= 2.11D-02 DXMaxT set to 4.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00171 0.00267 0.02539 0.03815 0.04152 Eigenvalues --- 0.04725 0.04782 0.05006 0.05330 0.06551 Eigenvalues --- 0.08291 0.10357 0.13842 0.14144 0.15345 Eigenvalues --- 0.16432 0.18033 0.21722 0.23865 0.27362 Eigenvalues --- 0.28791 0.31859 0.33937 0.34219 0.34595 Eigenvalues --- 0.34668 0.35129 0.35533 0.38050 0.48984 Eigenvalues --- 0.91756 1.060661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.85921604D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08791 -0.08791 Iteration 1 RMS(Cart)= 0.00115659 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74085 0.00001 0.00003 0.00004 0.00006 2.74091 R2 2.85783 0.00002 0.00001 0.00005 0.00006 2.85789 R3 2.06346 0.00000 0.00002 -0.00003 -0.00001 2.06344 R4 2.06492 -0.00001 -0.00002 -0.00001 -0.00003 2.06489 R5 2.54978 -0.00001 0.00004 0.00007 0.00012 2.54989 R6 2.27034 -0.00000 -0.00002 -0.00003 -0.00004 2.27029 R7 2.74834 0.00000 0.00001 0.00002 0.00003 2.74837 R8 2.06410 0.00001 0.00000 0.00002 0.00002 2.06412 R9 2.06123 0.00001 0.00002 0.00000 0.00002 2.06126 R10 2.06195 -0.00001 -0.00002 -0.00001 -0.00003 2.06192 R11 2.26638 0.00000 0.00000 -0.00000 0.00000 2.26638 R12 2.01078 0.00000 -0.00000 0.00000 0.00000 2.01078 A1 1.87539 0.00001 0.00002 0.00005 0.00007 1.87546 A2 1.91265 -0.00001 -0.00002 -0.00008 -0.00010 1.91256 A3 1.88567 -0.00000 0.00002 -0.00003 -0.00001 1.88567 A4 1.94581 -0.00000 0.00004 -0.00009 -0.00005 1.94576 A5 1.94461 0.00001 -0.00004 0.00016 0.00012 1.94473 A6 1.89857 -0.00001 -0.00002 -0.00002 -0.00004 1.89853 A7 2.09177 -0.00011 -0.00010 -0.00019 -0.00029 2.09148 A8 2.11879 0.00002 -0.00001 0.00004 0.00003 2.11881 A9 2.03411 -0.00009 -0.00012 -0.00024 -0.00035 2.03376 A10 2.13023 0.00004 0.00013 0.00020 0.00032 2.13056 A11 1.91291 0.00001 0.00001 0.00001 0.00003 1.91294 A12 1.93514 0.00000 0.00005 -0.00005 -0.00001 1.93513 A13 1.93390 -0.00001 -0.00005 0.00004 -0.00000 1.93389 A14 1.89392 -0.00002 -0.00004 -0.00017 -0.00021 1.89371 A15 1.89256 0.00000 0.00001 0.00005 0.00007 1.89262 A16 1.89443 0.00001 0.00001 0.00011 0.00012 1.89455 A17 3.18791 -0.00003 -0.00015 -0.00019 -0.00034 3.18757 A18 3.15546 -0.00000 0.00000 0.00003 0.00003 3.15550 A19 3.14619 0.00000 0.00006 0.00012 0.00018 3.14637 A20 3.14470 0.00000 -0.00003 -0.00001 -0.00004 3.14466 D1 -3.10011 0.00001 0.00102 0.00007 0.00109 -3.09903 D2 -0.98316 0.00001 0.00106 -0.00005 0.00102 -0.98215 D3 1.08291 -0.00001 0.00104 -0.00013 0.00091 1.08382 D4 -3.12402 -0.00000 0.00009 0.00007 0.00016 -3.12387 D5 -1.03360 -0.00001 0.00008 -0.00017 -0.00009 -1.03369 D6 1.07121 -0.00000 0.00009 -0.00003 0.00006 1.07127 D7 1.06314 0.00001 0.00008 0.00018 0.00026 1.06339 D8 -3.12963 -0.00000 0.00007 -0.00005 0.00001 -3.12962 D9 -1.02482 0.00000 0.00008 0.00008 0.00016 -1.02466 D10 -1.06162 0.00001 0.00010 0.00016 0.00026 -1.06136 D11 1.02880 -0.00000 0.00009 -0.00008 0.00001 1.02881 D12 3.13361 0.00000 0.00010 0.00006 0.00016 3.13377 D13 -2.51327 -0.00607 0.00000 0.00000 -0.00000 -2.51327 D14 0.63948 -0.00320 0.00017 -0.00004 0.00013 0.63961 D15 -3.12981 0.00303 0.00018 -0.00004 0.00014 -3.12967 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003681 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-7.801835D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578287 -0.152295 0.813074 2 8 0 0.264380 1.011031 1.013881 3 6 0 0.890931 1.190150 2.195440 4 8 0 1.041052 2.285941 2.664520 5 6 0 -1.084756 -0.105212 -0.611149 6 1 0 -1.740236 -0.959304 -0.795426 7 1 0 -1.649559 0.810101 -0.792758 8 1 0 -0.255453 -0.147579 -1.318965 9 1 0 -0.000858 -1.059512 1.002390 10 1 0 -1.400561 -0.102502 1.530961 11 6 0 1.383691 -0.007408 2.857441 12 6 0 1.816899 -0.962543 3.439176 13 1 0 2.207744 -1.800867 3.965176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450427 0.000000 3 C 2.423158 1.349345 0.000000 4 O 3.463394 2.225583 1.201386 0.000000 5 C 1.512330 2.388910 3.668548 4.578939 0.000000 6 H 2.142117 3.342798 4.526420 5.498945 1.092284 7 H 2.156971 2.639598 3.940539 4.622797 1.090771 8 H 2.156348 2.656083 3.931254 4.844698 1.091120 9 H 1.091928 2.087494 2.698079 3.878182 2.165417 10 H 1.092692 2.068660 2.713562 3.598761 2.165266 11 C 2.837214 2.385118 1.454374 2.326815 4.258394 12 C 3.645521 3.491041 2.652995 3.428509 5.055665 13 H 4.518351 4.515924 3.716469 4.444645 5.887151 6 7 8 9 10 6 H 0.000000 7 H 1.771729 0.000000 8 H 1.771319 1.771320 0.000000 9 H 2.503522 3.071843 2.507016 0.000000 10 H 2.502312 2.508887 3.071707 1.776070 0.000000 11 C 4.899843 4.815898 4.488743 2.542658 3.085555 12 C 5.530377 5.750466 5.253448 3.041639 3.838359 13 H 6.241643 6.658368 6.059938 3.769035 4.672227 11 12 13 11 C 0.000000 12 C 1.199319 0.000000 13 H 2.263323 1.064060 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4093536 1.8113005 1.3256607 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.5419286986 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.21D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000211 0.000711 -0.000040 Rot= 1.000000 -0.000075 -0.000025 -0.000068 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) = -344.624572479 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0039 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 6 0.003069192 -0.001998021 -0.001320231 2 8 -0.002767639 0.003250713 0.000972283 3 6 -0.004473277 -0.001656386 0.002622206 4 8 0.004175564 0.000404544 -0.002274674 5 6 0.000005188 0.000005253 -0.000002742 6 1 -0.000002350 -0.000000676 -0.000000792 7 1 -0.000002835 -0.000001094 -0.000001174 8 1 -0.000000427 -0.000000970 0.000004319 9 1 -0.000001831 -0.000000530 0.000000379 10 1 0.000000282 -0.000001480 -0.000001513 11 6 -0.000001928 -0.000001448 0.000001990 12 6 0.000000090 -0.000000176 -0.000000300 13 1 -0.000000030 0.000000271 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.004473277 RMS 0.001491260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006056128 RMS 0.001091659 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 37 out of 61 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= -7.84D-08 DEPred=-7.80D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.97D-03 DXMaxT set to 4.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00175 0.00267 0.02545 0.03795 0.04156 Eigenvalues --- 0.04702 0.04790 0.04933 0.05330 0.06566 Eigenvalues --- 0.08322 0.10356 0.13840 0.14145 0.15257 Eigenvalues --- 0.16454 0.18192 0.21242 0.24028 0.26860 Eigenvalues --- 0.28886 0.31858 0.33950 0.34131 0.34592 Eigenvalues --- 0.34658 0.35132 0.35571 0.38051 0.48761 Eigenvalues --- 0.91749 1.060681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.66214462D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.82142 0.17858 0.00000 Iteration 1 RMS(Cart)= 0.00015318 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74091 0.00000 -0.00001 0.00003 0.00002 2.74093 R2 2.85789 0.00000 -0.00001 0.00001 0.00000 2.85789 R3 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R4 2.06489 -0.00000 0.00000 -0.00001 -0.00000 2.06488 R5 2.54989 0.00000 -0.00002 0.00002 0.00000 2.54990 R6 2.27029 0.00000 0.00001 -0.00001 0.00000 2.27029 R7 2.74837 0.00000 -0.00000 0.00001 0.00000 2.74837 R8 2.06412 0.00000 -0.00000 0.00001 0.00001 2.06412 R9 2.06126 0.00000 -0.00000 0.00001 0.00000 2.06126 R10 2.06192 -0.00000 0.00001 -0.00002 -0.00001 2.06191 R11 2.26638 0.00000 -0.00000 0.00000 -0.00000 2.26638 R12 2.01078 -0.00000 -0.00000 0.00000 -0.00000 2.01078 A1 1.87546 -0.00000 -0.00001 -0.00001 -0.00002 1.87545 A2 1.91256 0.00000 0.00002 -0.00001 0.00001 1.91257 A3 1.88567 0.00000 0.00000 0.00002 0.00002 1.88568 A4 1.94576 0.00000 0.00001 -0.00000 0.00000 1.94577 A5 1.94473 -0.00000 -0.00002 0.00002 -0.00000 1.94473 A6 1.89853 -0.00000 0.00001 -0.00002 -0.00001 1.89852 A7 2.09148 -0.00001 0.00005 -0.00008 -0.00003 2.09145 A8 2.11881 -0.00001 -0.00000 0.00000 -0.00000 2.11881 A9 2.03376 0.00001 0.00006 -0.00006 -0.00000 2.03375 A10 2.13056 -0.00003 -0.00006 0.00006 0.00000 2.13056 A11 1.91294 0.00000 -0.00000 0.00001 0.00000 1.91294 A12 1.93513 0.00000 0.00000 0.00002 0.00002 1.93515 A13 1.93389 -0.00000 0.00000 -0.00003 -0.00003 1.93386 A14 1.89371 -0.00000 0.00004 -0.00006 -0.00002 1.89369 A15 1.89262 0.00000 -0.00001 0.00002 0.00001 1.89263 A16 1.89455 0.00000 -0.00002 0.00004 0.00002 1.89457 A17 3.18757 0.00000 0.00006 -0.00007 -0.00001 3.18756 A18 3.15550 0.00000 -0.00001 0.00001 0.00001 3.15550 A19 3.14637 -0.00000 -0.00003 -0.00000 -0.00003 3.14633 A20 3.14466 -0.00000 0.00001 0.00000 0.00001 3.14467 D1 -3.09903 -0.00000 -0.00019 -0.00003 -0.00022 -3.09925 D2 -0.98215 -0.00000 -0.00018 -0.00004 -0.00023 -0.98237 D3 1.08382 0.00000 -0.00016 -0.00006 -0.00022 1.08360 D4 -3.12387 0.00000 -0.00003 -0.00001 -0.00004 -3.12391 D5 -1.03369 -0.00000 0.00002 -0.00007 -0.00005 -1.03374 D6 1.07127 0.00000 -0.00001 -0.00002 -0.00003 1.07124 D7 1.06339 -0.00000 -0.00005 0.00001 -0.00004 1.06335 D8 -3.12962 -0.00000 -0.00000 -0.00005 -0.00005 -3.12967 D9 -1.02466 0.00000 -0.00003 -0.00000 -0.00003 -1.02469 D10 -1.06136 0.00000 -0.00005 0.00002 -0.00003 -1.06139 D11 1.02881 -0.00000 -0.00000 -0.00004 -0.00004 1.02877 D12 3.13377 0.00000 -0.00003 0.00001 -0.00002 3.13375 D13 -2.51327 -0.00606 0.00000 0.00000 -0.00000 -2.51327 D14 0.63961 -0.00319 -0.00002 0.00001 -0.00001 0.63961 D15 -3.12967 0.00302 -0.00003 0.00002 -0.00001 -3.12967 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.620159D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4504 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3493 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2014 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4544 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1993 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4562 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5814 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.0407 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4839 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4249 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.7778 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8328 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.3992 -DE/DX = 0.0 ! ! A9 A(2,3,11) 116.5256 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.0719 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6033 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8749 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8038 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.5016 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4394 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5498 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.6341 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7966 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.2735 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.1758 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.5612 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -56.2728 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 62.0985 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -178.9844 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -59.2261 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.3791 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.9278 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.3139 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.7087 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.8115 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.9468 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.552 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -144.0 -DE/DX = -0.0061 ! ! D14 D(1,2,3,11) 36.6472 -DE/DX = -0.0032 ! ! D15 D(2,3,4,11) -179.3166 -DE/DX = 0.003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02610223 RMS(Int)= 0.00898211 Iteration 2 RMS(Cart)= 0.00073519 RMS(Int)= 0.00897408 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00897408 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00897408 Iteration 1 RMS(Cart)= 0.00903674 RMS(Int)= 0.00309681 Iteration 2 RMS(Cart)= 0.00312216 RMS(Int)= 0.00342877 Iteration 3 RMS(Cart)= 0.00107752 RMS(Int)= 0.00367555 Iteration 4 RMS(Cart)= 0.00037175 RMS(Int)= 0.00377282 Iteration 5 RMS(Cart)= 0.00012824 RMS(Int)= 0.00380766 Iteration 6 RMS(Cart)= 0.00004424 RMS(Int)= 0.00381983 Iteration 7 RMS(Cart)= 0.00001526 RMS(Int)= 0.00382405 Iteration 8 RMS(Cart)= 0.00000526 RMS(Int)= 0.00382550 Iteration 9 RMS(Cart)= 0.00000182 RMS(Int)= 0.00382601 Iteration 10 RMS(Cart)= 0.00000063 RMS(Int)= 0.00382618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595133 -0.142399 0.815898 2 8 0 0.280016 0.998287 1.007753 3 6 0 0.894521 1.180589 2.195144 4 8 0 0.977277 2.269452 2.696330 5 6 0 -1.079369 -0.106753 -0.616383 6 1 0 -1.758117 -0.943808 -0.794662 7 1 0 -1.613103 0.821801 -0.823274 8 1 0 -0.241613 -0.187752 -1.310816 9 1 0 -0.048689 -1.063127 1.030531 10 1 0 -1.425764 -0.053981 1.520388 11 6 0 1.403763 -0.012058 2.853545 12 6 0 1.849667 -0.962896 3.432727 13 1 0 2.251529 -1.797353 3.956578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450469 0.000000 3 C 2.423156 1.349351 0.000000 4 O 3.438825 2.225606 1.201523 0.000000 5 C 1.512345 2.388904 3.668539 4.566203 0.000000 6 H 2.142123 3.342816 4.526421 5.476718 1.092311 7 H 2.157042 2.639641 3.940527 4.603626 1.090820 8 H 2.156373 2.656040 3.931273 4.856002 1.091161 9 H 1.091975 2.087581 2.698190 3.864398 2.165475 10 H 1.092735 2.068756 2.713518 3.543414 2.165310 11 C 2.857373 2.385487 1.454381 2.326347 4.267940 12 C 3.673971 3.491496 2.653007 3.428034 5.070260 13 H 4.550410 4.516419 3.716485 4.444192 5.904658 6 7 8 9 10 6 H 0.000000 7 H 1.771785 0.000000 8 H 1.771389 1.771406 0.000000 9 H 2.503540 3.071960 2.507071 0.000000 10 H 2.502340 2.508952 3.071779 1.776139 0.000000 11 C 4.916813 4.828643 4.481074 2.556901 3.128144 12 C 5.557634 5.769703 5.241708 3.063389 3.900207 13 H 6.275355 6.681492 6.045826 3.793658 4.743084 11 12 13 11 C 0.000000 12 C 1.199324 0.000000 13 H 2.263332 1.064063 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4274602 1.8015070 1.3266092 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.4672759196 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.21D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007785 0.009946 -0.003812 Rot= 0.999969 -0.004644 0.000208 -0.006425 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.623430576 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0039 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 6 0.003614998 -0.002256525 -0.001305458 2 8 -0.001430214 0.003701448 -0.000916037 3 6 -0.011016591 -0.002700475 0.006606311 4 8 0.007005282 0.001008762 -0.003299954 5 6 0.000018894 -0.000038721 -0.000014030 6 1 -0.000010449 0.000002129 0.000006780 7 1 0.000022257 -0.000028264 0.000047834 8 1 -0.000019219 -0.000012742 0.000035701 9 1 0.000062458 -0.000127465 0.000048109 10 1 0.000047741 0.000203019 0.000104548 11 6 0.001771355 0.000369724 -0.001307940 12 6 0.000034799 -0.000100642 -0.000037015 13 1 -0.000101311 -0.000020250 0.000031150 ------------------------------------------------------------------- Cartesian Forces: Max 0.011016591 RMS 0.002654585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008199728 RMS 0.001591483 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00175 0.00267 0.02545 0.03795 0.04156 Eigenvalues --- 0.04703 0.04790 0.04933 0.05330 0.06566 Eigenvalues --- 0.08321 0.10357 0.13840 0.14145 0.15256 Eigenvalues --- 0.16453 0.18197 0.21230 0.24028 0.26847 Eigenvalues --- 0.28886 0.31860 0.33950 0.34131 0.34592 Eigenvalues --- 0.34658 0.35132 0.35571 0.38051 0.48774 Eigenvalues --- 0.91748 1.060681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.83036296D-04 EMin= 1.75208810D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04905105 RMS(Int)= 0.00081600 Iteration 2 RMS(Cart)= 0.00108341 RMS(Int)= 0.00010547 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00010547 Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000625 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74099 -0.00034 0.00000 -0.00040 -0.00040 2.74059 R2 2.85792 -0.00008 0.00000 -0.00023 -0.00023 2.85769 R3 2.06353 0.00015 0.00000 0.00037 0.00037 2.06390 R4 2.06497 0.00005 0.00000 0.00027 0.00027 2.06524 R5 2.54990 0.00051 0.00000 0.00288 0.00288 2.55279 R6 2.27055 0.00002 0.00000 -0.00088 -0.00088 2.26967 R7 2.74838 -0.00020 0.00000 -0.00019 -0.00019 2.74819 R8 2.06417 0.00000 0.00000 0.00007 0.00007 2.06423 R9 2.06135 -0.00004 0.00000 -0.00005 -0.00005 2.06130 R10 2.06200 -0.00004 0.00000 -0.00019 -0.00019 2.06180 R11 2.26639 0.00007 0.00000 0.00008 0.00008 2.26647 R12 2.01079 -0.00001 0.00000 -0.00002 -0.00002 2.01077 A1 1.87541 0.00022 0.00000 0.00185 0.00185 1.87725 A2 1.91258 -0.00002 0.00000 0.00048 0.00048 1.91306 A3 1.88570 -0.00026 0.00000 -0.00282 -0.00282 1.88288 A4 1.94577 -0.00005 0.00000 -0.00006 -0.00006 1.94572 A5 1.94473 0.00007 0.00000 -0.00018 -0.00018 1.94455 A6 1.89852 0.00003 0.00000 0.00065 0.00065 1.89917 A7 2.09141 -0.00127 0.00000 -0.00634 -0.00634 2.08508 A8 2.11866 0.00114 0.00000 0.00379 0.00337 2.12203 A9 2.03424 -0.00114 0.00000 -0.00415 -0.00456 2.02968 A10 2.12963 0.00021 0.00000 0.00217 0.00175 2.13138 A11 1.91290 0.00000 0.00000 0.00021 0.00021 1.91311 A12 1.93516 -0.00005 0.00000 -0.00004 -0.00004 1.93512 A13 1.93386 -0.00001 0.00000 -0.00036 -0.00036 1.93351 A14 1.89370 0.00002 0.00000 -0.00049 -0.00049 1.89322 A15 1.89265 0.00001 0.00000 0.00010 0.00010 1.89275 A16 1.89457 0.00003 0.00000 0.00057 0.00057 1.89514 A17 3.18756 -0.00035 0.00000 -0.00328 -0.00328 3.18428 A18 3.15550 -0.00009 0.00000 0.00048 0.00048 3.15598 A19 3.14633 0.00020 0.00000 -0.00481 -0.00481 3.14152 A20 3.14467 0.00011 0.00000 -0.00088 -0.00088 3.14379 D1 -3.09925 0.00004 0.00000 0.03021 0.03021 -3.06904 D2 -0.98238 0.00010 0.00000 0.03154 0.03154 -0.95083 D3 1.08362 -0.00003 0.00000 0.03095 0.03095 1.11457 D4 -3.12391 0.00008 0.00000 0.00372 0.00372 -3.12019 D5 -1.03375 0.00008 0.00000 0.00323 0.00323 -1.03052 D6 1.07124 0.00008 0.00000 0.00368 0.00368 1.07492 D7 1.06336 -0.00000 0.00000 0.00199 0.00199 1.06534 D8 -3.12967 -0.00001 0.00000 0.00150 0.00150 -3.12817 D9 -1.02468 -0.00001 0.00000 0.00195 0.00195 -1.02273 D10 -1.06139 -0.00005 0.00000 0.00133 0.00133 -1.06007 D11 1.02877 -0.00006 0.00000 0.00083 0.00083 1.02960 D12 3.13375 -0.00006 0.00000 0.00129 0.00129 3.13504 D13 -2.40856 -0.00820 0.00000 0.00000 0.00000 -2.40855 D14 0.69479 -0.00197 0.00000 0.05251 0.05241 0.74720 D15 3.10124 0.00655 0.00000 0.05526 0.05535 -3.12660 Item Value Threshold Converged? Maximum Force 0.002454 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.105208 0.001800 NO RMS Displacement 0.049241 0.001200 NO Predicted change in Energy=-1.434104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623964 -0.123830 0.829079 2 8 0 0.266250 1.004888 1.020828 3 6 0 0.869263 1.179913 2.216908 4 8 0 0.965962 2.266409 2.719616 5 6 0 -1.061896 -0.118719 -0.618337 6 1 0 -1.753358 -0.945666 -0.795131 7 1 0 -1.568285 0.814617 -0.867902 8 1 0 -0.204556 -0.237549 -1.282608 9 1 0 -0.103518 -1.048956 1.086205 10 1 0 -1.474571 0.001266 1.503767 11 6 0 1.407571 -0.014678 2.847868 12 6 0 1.876750 -0.969813 3.401099 13 1 0 2.299336 -1.807882 3.902368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450259 0.000000 3 C 2.419822 1.350876 0.000000 4 O 3.437329 2.228657 1.201057 0.000000 5 C 1.512225 2.390256 3.668028 4.576349 0.000000 6 H 2.142197 3.343828 4.524225 5.483209 1.092345 7 H 2.156889 2.639891 3.948561 4.626056 1.090792 8 H 2.155936 2.659159 3.925417 4.863919 1.091059 9 H 1.092171 2.087888 2.681912 3.847527 2.165477 10 H 1.092879 2.066626 2.718701 3.544765 2.165183 11 C 2.866105 2.383318 1.454282 2.326978 4.257190 12 C 3.685722 3.486953 2.653048 3.430319 5.051323 13 H 4.563641 4.510918 3.716558 4.447093 5.881150 6 7 8 9 10 6 H 0.000000 7 H 1.771481 0.000000 8 H 1.771399 1.771663 0.000000 9 H 2.504410 3.071967 2.505966 0.000000 10 H 2.501866 2.509011 3.071458 1.776826 0.000000 11 C 4.912195 4.832225 4.439534 2.540980 3.180189 12 C 5.548569 5.768607 5.177370 3.047369 3.971677 13 H 6.263724 6.677684 5.968199 3.778948 4.823762 11 12 13 11 C 0.000000 12 C 1.199365 0.000000 13 H 2.263359 1.064053 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4059225 1.8035501 1.3283359 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.4328478087 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.007700 0.018531 0.003740 Rot= 0.999983 -0.004001 -0.001115 -0.004077 Ang= -0.67 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) = -344.623573094 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0039 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 6 0.003112660 -0.002169759 -0.001276050 2 8 -0.002785804 0.003690429 0.000845835 3 6 -0.004771205 -0.002103834 0.002897346 4 8 0.004423534 0.000691300 -0.002368549 5 6 -0.000027439 -0.000080287 0.000023951 6 1 0.000024670 0.000003894 0.000006315 7 1 0.000038290 0.000008762 0.000025849 8 1 0.000006870 0.000008745 -0.000058906 9 1 0.000053318 -0.000011424 0.000015897 10 1 -0.000004623 0.000000090 0.000009351 11 6 -0.000058751 -0.000033013 -0.000113078 12 6 -0.000010277 0.000000572 0.000001007 13 1 -0.000001243 -0.000005476 -0.000008966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004771205 RMS 0.001596439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006420186 RMS 0.001159181 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 38 out of 61 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= -1.43D-04 DEPred=-1.43D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 7.5944D-01 2.8239D-01 Trust test= 9.94D-01 RLast= 9.41D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00267 0.02545 0.03805 0.04156 Eigenvalues --- 0.04719 0.04795 0.04982 0.05329 0.06571 Eigenvalues --- 0.08314 0.10359 0.13841 0.14156 0.15258 Eigenvalues --- 0.16452 0.18190 0.21232 0.24009 0.26789 Eigenvalues --- 0.28840 0.31813 0.33947 0.34130 0.34592 Eigenvalues --- 0.34654 0.35130 0.35500 0.38051 0.48715 Eigenvalues --- 0.91750 1.060681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.82911283D-07 EMin= 1.74447527D-03 Quartic linear search produced a step of 0.00767. Iteration 1 RMS(Cart)= 0.00545724 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74059 -0.00006 -0.00000 -0.00025 -0.00026 2.74034 R2 2.85769 -0.00001 -0.00000 -0.00003 -0.00003 2.85766 R3 2.06390 0.00004 0.00000 0.00007 0.00007 2.06397 R4 2.06524 0.00001 0.00000 0.00006 0.00006 2.06530 R5 2.55279 -0.00001 0.00002 0.00022 0.00024 2.55303 R6 2.26967 -0.00001 -0.00001 -0.00010 -0.00011 2.26956 R7 2.74819 -0.00005 -0.00000 -0.00003 -0.00003 2.74816 R8 2.06423 -0.00002 0.00000 -0.00006 -0.00006 2.06417 R9 2.06130 -0.00002 -0.00000 -0.00002 -0.00002 2.06128 R10 2.06180 0.00004 -0.00000 0.00010 0.00010 2.06190 R11 2.26647 -0.00000 0.00000 -0.00000 -0.00000 2.26647 R12 2.01077 -0.00000 -0.00000 0.00000 0.00000 2.01077 A1 1.87725 0.00007 0.00001 0.00037 0.00038 1.87764 A2 1.91306 -0.00005 0.00000 -0.00025 -0.00024 1.91281 A3 1.88288 -0.00002 -0.00002 -0.00017 -0.00019 1.88269 A4 1.94572 -0.00001 -0.00000 -0.00012 -0.00012 1.94560 A5 1.94455 0.00000 -0.00000 0.00011 0.00010 1.94465 A6 1.89917 0.00001 0.00000 0.00005 0.00006 1.89923 A7 2.08508 -0.00013 -0.00005 0.00008 0.00003 2.08511 A8 2.12203 0.00008 0.00003 0.00016 0.00018 2.12221 A9 2.02968 -0.00025 -0.00003 -0.00089 -0.00093 2.02876 A10 2.13138 0.00013 0.00001 0.00074 0.00075 2.13213 A11 1.91311 -0.00001 0.00000 -0.00001 -0.00000 1.91311 A12 1.93512 -0.00006 -0.00000 -0.00040 -0.00040 1.93473 A13 1.93351 0.00007 -0.00000 0.00046 0.00046 1.93396 A14 1.89322 0.00003 -0.00000 0.00011 0.00011 1.89332 A15 1.89275 -0.00002 0.00000 0.00001 0.00001 1.89276 A16 1.89514 -0.00002 0.00000 -0.00018 -0.00017 1.89497 A17 3.18428 -0.00005 -0.00003 -0.00037 -0.00040 3.18388 A18 3.15598 -0.00002 0.00000 -0.00027 -0.00027 3.15571 A19 3.14152 0.00000 -0.00004 -0.00030 -0.00034 3.14118 A20 3.14379 -0.00001 -0.00001 -0.00040 -0.00040 3.14338 D1 -3.06904 0.00003 0.00023 0.00653 0.00677 -3.06228 D2 -0.95083 0.00003 0.00024 0.00647 0.00671 -0.94412 D3 1.11457 -0.00000 0.00024 0.00630 0.00654 1.12111 D4 -3.12019 -0.00001 0.00003 0.00084 0.00087 -3.11932 D5 -1.03052 -0.00001 0.00002 0.00073 0.00075 -1.02977 D6 1.07492 -0.00003 0.00003 0.00054 0.00057 1.07549 D7 1.06534 0.00002 0.00002 0.00098 0.00099 1.06634 D8 -3.12817 0.00002 0.00001 0.00086 0.00087 -3.12730 D9 -1.02273 0.00000 0.00001 0.00068 0.00070 -1.02204 D10 -1.06007 0.00001 0.00001 0.00092 0.00093 -1.05914 D11 1.02960 0.00001 0.00001 0.00080 0.00081 1.03041 D12 3.13504 -0.00000 0.00001 0.00062 0.00063 3.13567 D13 -2.40855 -0.00642 0.00000 0.00000 -0.00000 -2.40855 D14 0.74720 -0.00341 0.00040 -0.00032 0.00008 0.74728 D15 -3.12660 0.00319 0.00042 -0.00033 0.00010 -3.12650 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.015215 0.001800 NO RMS Displacement 0.005459 0.001200 NO Predicted change in Energy=-4.987233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626615 -0.121364 0.831160 2 8 0 0.263335 1.007389 1.022895 3 6 0 0.868198 1.181264 2.218354 4 8 0 0.965312 2.267063 2.722351 5 6 0 -1.059471 -0.120769 -0.617775 6 1 0 -1.751299 -0.947468 -0.794101 7 1 0 -1.563888 0.812384 -0.871922 8 1 0 -0.200182 -0.242633 -1.279060 9 1 0 -0.107319 -1.045871 1.092949 10 1 0 -1.479492 0.006173 1.502567 11 6 0 1.407668 -0.014556 2.845948 12 6 0 1.877692 -0.971063 3.396077 13 1 0 2.301047 -1.810551 3.894316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450123 0.000000 3 C 2.419838 1.351005 0.000000 4 O 3.437357 2.228834 1.201001 0.000000 5 C 1.512209 2.390472 3.668082 4.577983 0.000000 6 H 2.142157 3.343904 4.524175 5.484398 1.092314 7 H 2.156583 2.639527 3.949800 4.629443 1.090780 8 H 2.156289 2.660151 3.924389 4.865002 1.091112 9 H 1.092207 2.087623 2.679236 3.844610 2.165406 10 H 1.092910 2.066390 2.721184 3.546346 2.165267 11 C 2.865150 2.382727 1.454265 2.327389 4.253872 12 C 3.684066 3.486031 2.653040 3.431007 5.045883 13 H 4.561522 4.509780 3.716566 4.447992 5.874301 6 7 8 9 10 6 H 0.000000 7 H 1.771514 0.000000 8 H 1.771424 1.771586 0.000000 9 H 2.504658 3.071713 2.506042 0.000000 10 H 2.501598 2.509043 3.071805 1.776919 0.000000 11 C 4.909109 4.830789 4.433159 2.536100 3.184461 12 C 5.543260 5.765499 5.167697 3.041425 3.976312 13 H 6.256811 6.673420 5.956370 3.772615 4.828398 11 12 13 11 C 0.000000 12 C 1.199363 0.000000 13 H 2.263361 1.064054 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3994419 1.8054948 1.3290144 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.4493616962 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001393 0.002915 0.000288 Rot= 1.000000 -0.000418 -0.000171 -0.000378 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) = -344.623573632 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0039 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 6 0.003159806 -0.002266077 -0.001281282 2 8 -0.002762411 0.003804549 0.000867315 3 6 -0.004834422 -0.002218494 0.002768612 4 8 0.004434235 0.000687673 -0.002350396 5 6 -0.000022955 -0.000013342 0.000013398 6 1 0.000007731 -0.000002656 0.000000561 7 1 0.000009479 0.000007383 -0.000004635 8 1 0.000000421 0.000002684 -0.000005900 9 1 0.000007552 -0.000002088 0.000008177 10 1 0.000001268 -0.000003234 -0.000008171 11 6 0.000000410 0.000003363 -0.000005962 12 6 -0.000000202 0.000000622 -0.000000560 13 1 -0.000000911 -0.000000383 -0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834422 RMS 0.001611168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006402667 RMS 0.001154788 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 38 out of 61 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= -5.38D-07 DEPred=-4.99D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.19D-02 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00163 0.00267 0.02546 0.03803 0.04155 Eigenvalues --- 0.04710 0.04782 0.04982 0.05352 0.06561 Eigenvalues --- 0.08228 0.10364 0.13839 0.13990 0.15193 Eigenvalues --- 0.16571 0.18263 0.21335 0.23687 0.26820 Eigenvalues --- 0.28912 0.31984 0.33889 0.34135 0.34590 Eigenvalues --- 0.34676 0.35131 0.35509 0.38051 0.48401 Eigenvalues --- 0.91766 1.060671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.06479924D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37666 -0.37666 Iteration 1 RMS(Cart)= 0.00196091 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74034 0.00000 -0.00010 0.00007 -0.00003 2.74031 R2 2.85766 -0.00000 -0.00001 -0.00000 -0.00001 2.85765 R3 2.06397 0.00001 0.00003 -0.00001 0.00001 2.06398 R4 2.06530 -0.00001 0.00002 -0.00003 -0.00001 2.06529 R5 2.55303 -0.00001 0.00009 -0.00011 -0.00002 2.55301 R6 2.26956 -0.00001 -0.00004 0.00003 -0.00001 2.26956 R7 2.74816 -0.00001 -0.00001 0.00001 -0.00000 2.74816 R8 2.06417 -0.00000 -0.00002 0.00001 -0.00001 2.06416 R9 2.06128 0.00000 -0.00001 0.00002 0.00001 2.06129 R10 2.06190 0.00000 0.00004 -0.00002 0.00001 2.06192 R11 2.26647 -0.00000 -0.00000 0.00000 -0.00000 2.26647 R12 2.01077 -0.00000 0.00000 -0.00000 -0.00000 2.01077 A1 1.87764 0.00002 0.00014 -0.00001 0.00014 1.87777 A2 1.91281 -0.00001 -0.00009 0.00006 -0.00003 1.91279 A3 1.88269 -0.00000 -0.00007 -0.00001 -0.00008 1.88261 A4 1.94560 0.00000 -0.00005 0.00009 0.00004 1.94564 A5 1.94465 -0.00001 0.00004 -0.00010 -0.00006 1.94458 A6 1.89923 0.00000 0.00002 -0.00003 -0.00001 1.89922 A7 2.08511 -0.00001 0.00001 0.00005 0.00007 2.08518 A8 2.12221 -0.00001 0.00007 -0.00007 -0.00000 2.12221 A9 2.02876 0.00000 -0.00035 0.00032 -0.00002 2.02873 A10 2.13213 -0.00003 0.00028 -0.00026 0.00002 2.13215 A11 1.91311 -0.00000 -0.00000 0.00000 -0.00000 1.91311 A12 1.93473 0.00000 -0.00015 0.00015 0.00000 1.93473 A13 1.93396 0.00000 0.00017 -0.00013 0.00004 1.93401 A14 1.89332 0.00001 0.00004 0.00003 0.00007 1.89340 A15 1.89276 -0.00000 0.00000 -0.00003 -0.00003 1.89273 A16 1.89497 -0.00001 -0.00007 -0.00002 -0.00009 1.89488 A17 3.18388 -0.00001 -0.00015 0.00014 -0.00000 3.18388 A18 3.15571 -0.00000 -0.00010 0.00006 -0.00004 3.15567 A19 3.14118 -0.00000 -0.00013 -0.00009 -0.00022 3.14096 A20 3.14338 -0.00000 -0.00015 0.00007 -0.00008 3.14330 D1 -3.06228 0.00000 0.00255 -0.00006 0.00249 -3.05979 D2 -0.94412 0.00001 0.00253 0.00008 0.00261 -0.94152 D3 1.12111 0.00000 0.00246 0.00007 0.00253 1.12364 D4 -3.11932 -0.00000 0.00033 0.00001 0.00034 -3.11897 D5 -1.02977 0.00000 0.00028 0.00015 0.00043 -1.02933 D6 1.07549 -0.00000 0.00022 0.00014 0.00035 1.07585 D7 1.06634 -0.00000 0.00037 -0.00011 0.00026 1.06660 D8 -3.12730 0.00000 0.00033 0.00003 0.00036 -3.12694 D9 -1.02204 -0.00000 0.00026 0.00001 0.00027 -1.02176 D10 -1.05914 0.00000 0.00035 -0.00006 0.00029 -1.05885 D11 1.03041 0.00001 0.00030 0.00008 0.00038 1.03079 D12 3.13567 0.00000 0.00024 0.00006 0.00030 3.13597 D13 -2.40855 -0.00640 -0.00000 0.00000 -0.00000 -2.40856 D14 0.74728 -0.00338 0.00003 0.00016 0.00019 0.74747 D15 -3.12650 0.00320 0.00004 0.00017 0.00021 -3.12630 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004473 0.001800 NO RMS Displacement 0.001961 0.001200 NO Predicted change in Energy=-3.295826D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627784 -0.120522 0.831786 2 8 0 0.262226 1.008138 1.023685 3 6 0 0.867754 1.181427 2.218881 4 8 0 0.965099 2.266970 2.723377 5 6 0 -1.058715 -0.121359 -0.617715 6 1 0 -1.750798 -0.947848 -0.793994 7 1 0 -1.562159 0.811840 -0.873645 8 1 0 -0.198645 -0.244514 -1.277756 9 1 0 -0.109146 -1.044911 1.095316 10 1 0 -1.481550 0.008013 1.501864 11 6 0 1.407848 -0.014668 2.845408 12 6 0 1.878480 -0.971416 3.394595 13 1 0 2.302375 -1.811151 3.891958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450109 0.000000 3 C 2.419863 1.350995 0.000000 4 O 3.437369 2.228821 1.200997 0.000000 5 C 1.512202 2.390573 3.668080 4.578518 0.000000 6 H 2.142146 3.343965 4.524163 5.484802 1.092309 7 H 2.156583 2.639464 3.950290 4.630659 1.090787 8 H 2.156316 2.660483 3.923899 4.865277 1.091119 9 H 1.092213 2.087596 2.678304 3.843584 2.165434 10 H 1.092905 2.066315 2.722176 3.546980 2.165212 11 C 2.865253 2.382699 1.454263 2.327399 4.253061 12 C 3.684205 3.485990 2.653037 3.431027 5.044634 13 H 4.561657 4.509722 3.716564 4.448029 5.872773 6 7 8 9 10 6 H 0.000000 7 H 1.771562 0.000000 8 H 1.771406 1.771541 0.000000 9 H 2.504783 3.071738 2.506016 0.000000 10 H 2.501426 2.509119 3.071791 1.776914 0.000000 11 C 4.908474 4.830674 4.431042 2.534855 3.186572 12 C 5.542246 5.765056 5.164658 3.040187 3.978883 13 H 6.255529 6.672756 5.952763 3.771440 4.831148 11 12 13 11 C 0.000000 12 C 1.199362 0.000000 13 H 2.263360 1.064054 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3980824 1.8057942 1.3291354 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.4508225548 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000509 0.000948 0.000154 Rot= 1.000000 -0.000164 -0.000069 -0.000145 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) = -344.623573666 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0039 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 6 0.003159661 -0.002272657 -0.001276831 2 8 -0.002769695 0.003799066 0.000857290 3 6 -0.004821439 -0.002215799 0.002762669 4 8 0.004428111 0.000691205 -0.002344062 5 6 -0.000004426 -0.000004130 0.000000941 6 1 0.000001589 0.000000104 0.000000175 7 1 0.000001742 0.000000723 -0.000000430 8 1 0.000001081 0.000000588 -0.000001307 9 1 0.000001489 0.000000000 0.000000021 10 1 0.000000968 -0.000000071 0.000000468 11 6 0.000000802 0.000000861 0.000000466 12 6 0.000000785 -0.000000208 0.000000158 13 1 -0.000000669 0.000000316 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.004821439 RMS 0.001609163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006395610 RMS 0.001153506 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 38 out of 61 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=-3.30D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.54D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00161 0.00267 0.02546 0.03821 0.04154 Eigenvalues --- 0.04682 0.04762 0.04949 0.05346 0.06545 Eigenvalues --- 0.08238 0.10366 0.13829 0.13915 0.15112 Eigenvalues --- 0.16576 0.18216 0.21475 0.23348 0.27009 Eigenvalues --- 0.28911 0.31939 0.33858 0.34133 0.34587 Eigenvalues --- 0.34674 0.35130 0.35552 0.38052 0.48881 Eigenvalues --- 0.91733 1.060701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.28893024D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.03200 -0.03200 0.00000 Iteration 1 RMS(Cart)= 0.00005008 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74031 -0.00000 -0.00000 -0.00001 -0.00001 2.74030 R2 2.85765 0.00000 -0.00000 -0.00000 -0.00000 2.85765 R3 2.06398 0.00000 0.00000 0.00000 0.00000 2.06399 R4 2.06529 -0.00000 -0.00000 -0.00000 -0.00000 2.06529 R5 2.55301 -0.00000 -0.00000 -0.00001 -0.00001 2.55300 R6 2.26956 -0.00000 -0.00000 -0.00000 -0.00000 2.26956 R7 2.74816 0.00000 -0.00000 0.00000 0.00000 2.74816 R8 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R11 2.26647 0.00000 -0.00000 0.00000 0.00000 2.26647 R12 2.01077 -0.00000 -0.00000 -0.00000 -0.00000 2.01077 A1 1.87777 0.00001 0.00000 0.00002 0.00002 1.87780 A2 1.91279 -0.00000 -0.00000 -0.00001 -0.00001 1.91277 A3 1.88261 -0.00000 -0.00000 -0.00001 -0.00001 1.88260 A4 1.94564 -0.00000 0.00000 -0.00001 -0.00001 1.94563 A5 1.94458 0.00000 -0.00000 0.00001 0.00001 1.94459 A6 1.89922 0.00000 -0.00000 -0.00000 -0.00000 1.89922 A7 2.08518 0.00001 0.00000 0.00002 0.00002 2.08520 A8 2.12221 -0.00001 -0.00000 -0.00000 -0.00000 2.12220 A9 2.02873 0.00002 -0.00000 0.00001 0.00000 2.02874 A10 2.13215 -0.00004 0.00000 -0.00001 -0.00000 2.13215 A11 1.91311 -0.00000 -0.00000 -0.00000 -0.00000 1.91311 A12 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 A13 1.93401 0.00000 0.00000 0.00000 0.00001 1.93401 A14 1.89340 0.00000 0.00000 0.00001 0.00001 1.89341 A15 1.89273 -0.00000 -0.00000 0.00000 -0.00000 1.89273 A16 1.89488 -0.00000 -0.00000 -0.00001 -0.00001 1.89487 A17 3.18388 0.00000 -0.00000 0.00000 0.00000 3.18388 A18 3.15567 -0.00000 -0.00000 -0.00000 -0.00000 3.15567 A19 3.14096 0.00000 -0.00001 0.00002 0.00002 3.14098 A20 3.14330 0.00000 -0.00000 0.00002 0.00002 3.14332 D1 -3.05979 0.00000 0.00008 -0.00001 0.00007 -3.05972 D2 -0.94152 0.00000 0.00008 -0.00001 0.00007 -0.94144 D3 1.12364 -0.00000 0.00008 -0.00002 0.00006 1.12370 D4 -3.11897 -0.00000 0.00001 0.00002 0.00003 -3.11894 D5 -1.02933 0.00000 0.00001 0.00003 0.00005 -1.02928 D6 1.07585 -0.00000 0.00001 0.00002 0.00003 1.07588 D7 1.06660 -0.00000 0.00001 0.00003 0.00004 1.06664 D8 -3.12694 0.00000 0.00001 0.00004 0.00005 -3.12689 D9 -1.02176 -0.00000 0.00001 0.00003 0.00004 -1.02173 D10 -1.05885 0.00000 0.00001 0.00003 0.00004 -1.05881 D11 1.03079 0.00000 0.00001 0.00004 0.00006 1.03085 D12 3.13597 0.00000 0.00001 0.00003 0.00004 3.13601 D13 -2.40856 -0.00640 -0.00000 0.00000 -0.00000 -2.40856 D14 0.74747 -0.00338 0.00001 -0.00001 -0.00000 0.74747 D15 -3.12630 0.00319 0.00001 -0.00000 -0.00000 -3.12630 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-3.739735D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4501 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5122 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.351 -DE/DX = 0.0 ! ! R6 R(3,4) 1.201 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4543 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1994 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0641 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5885 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5946 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.8655 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4769 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4165 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8174 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.472 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.5934 -DE/DX = 0.0 ! ! A9 A(2,3,11) 116.2379 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.1633 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.613 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8518 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8104 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4837 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4455 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5686 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.4227 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.8067 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.9639 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.0979 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -175.313 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -53.9449 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 64.3798 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -178.7041 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -58.9764 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.6415 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.1118 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.1605 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.5427 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.6676 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 59.0602 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.678 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -138.0 -DE/DX = -0.0064 ! ! D14 D(1,2,3,11) 42.8271 -DE/DX = -0.0034 ! ! D15 D(2,3,4,11) -179.1236 -DE/DX = 0.0032 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02617313 RMS(Int)= 0.00899185 Iteration 2 RMS(Cart)= 0.00072754 RMS(Int)= 0.00898390 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00898390 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00898390 Iteration 1 RMS(Cart)= 0.00908367 RMS(Int)= 0.00310710 Iteration 2 RMS(Cart)= 0.00314565 RMS(Int)= 0.00344051 Iteration 3 RMS(Cart)= 0.00108811 RMS(Int)= 0.00368895 Iteration 4 RMS(Cart)= 0.00037625 RMS(Int)= 0.00378713 Iteration 5 RMS(Cart)= 0.00013009 RMS(Int)= 0.00382238 Iteration 6 RMS(Cart)= 0.00004498 RMS(Int)= 0.00383472 Iteration 7 RMS(Cart)= 0.00001555 RMS(Int)= 0.00383900 Iteration 8 RMS(Cart)= 0.00000538 RMS(Int)= 0.00384049 Iteration 9 RMS(Cart)= 0.00000186 RMS(Int)= 0.00384100 Iteration 10 RMS(Cart)= 0.00000064 RMS(Int)= 0.00384118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644295 -0.109317 0.833179 2 8 0 0.277763 0.994530 1.018198 3 6 0 0.871251 1.170710 2.218998 4 8 0 0.901312 2.245556 2.754275 5 6 0 -1.054167 -0.123265 -0.622361 6 1 0 -1.769205 -0.930973 -0.794160 7 1 0 -1.524415 0.820328 -0.902392 8 1 0 -0.188945 -0.285126 -1.267218 9 1 0 -0.158647 -1.044422 1.120862 10 1 0 -1.503197 0.057867 1.488069 11 6 0 1.428305 -0.019299 2.842271 12 6 0 1.912007 -0.970785 3.389253 13 1 0 2.347218 -1.805805 3.884786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450139 0.000000 3 C 2.419885 1.350996 0.000000 4 O 3.409536 2.228866 1.201132 0.000000 5 C 1.512213 2.390594 3.668096 4.564744 0.000000 6 H 2.142143 3.343992 4.524180 5.460164 1.092331 7 H 2.156632 2.639481 3.950324 4.613745 1.090834 8 H 2.156368 2.660538 3.923924 4.874979 1.091168 9 H 1.092262 2.087659 2.678321 3.823023 2.165482 10 H 1.092952 2.066383 2.722256 3.488685 2.165261 11 C 2.887945 2.383032 1.454270 2.327023 4.263468 12 C 3.716224 3.486420 2.653049 3.430678 5.060586 13 H 4.597774 4.510194 3.716580 4.447721 5.891921 6 7 8 9 10 6 H 0.000000 7 H 1.771636 0.000000 8 H 1.771475 1.771611 0.000000 9 H 2.504811 3.071835 2.506067 0.000000 10 H 2.501427 2.509204 3.071890 1.776991 0.000000 11 C 4.927358 4.842111 4.424258 2.555884 3.230096 12 C 5.572599 5.782327 5.154304 3.072235 4.041812 13 H 6.293076 6.693519 5.940347 3.807668 4.903388 11 12 13 11 C 0.000000 12 C 1.199367 0.000000 13 H 2.263369 1.064058 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4180931 1.7951898 1.3299905 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.3705293843 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007956 0.009350 -0.003708 Rot= 0.999968 -0.004706 0.000248 -0.006389 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.622393513 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0039 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 6 0.003534767 -0.002404109 -0.001134770 2 8 -0.001199713 0.004213725 -0.001191406 3 6 -0.011264933 -0.003611989 0.006614975 4 8 0.007104492 0.001442288 -0.003204909 5 6 0.000030415 -0.000053734 -0.000015639 6 1 -0.000011644 0.000002496 0.000008062 7 1 0.000017068 -0.000023965 0.000054346 8 1 -0.000024762 -0.000007118 0.000035292 9 1 0.000102754 -0.000126996 0.000066807 10 1 0.000051537 0.000166054 0.000101558 11 6 0.001727237 0.000540457 -0.001323347 12 6 0.000036313 -0.000108783 -0.000036336 13 1 -0.000103531 -0.000028327 0.000025365 ------------------------------------------------------------------- Cartesian Forces: Max 0.011264933 RMS 0.002735520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008318344 RMS 0.001617401 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00161 0.00267 0.02546 0.03821 0.04154 Eigenvalues --- 0.04683 0.04762 0.04949 0.05346 0.06545 Eigenvalues --- 0.08237 0.10367 0.13829 0.13916 0.15112 Eigenvalues --- 0.16576 0.18220 0.21461 0.23348 0.26995 Eigenvalues --- 0.28911 0.31940 0.33858 0.34133 0.34587 Eigenvalues --- 0.34674 0.35129 0.35552 0.38052 0.48893 Eigenvalues --- 0.91732 1.060701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.79568002D-04 EMin= 1.60791536D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04456482 RMS(Int)= 0.00067889 Iteration 2 RMS(Cart)= 0.00089934 RMS(Int)= 0.00010175 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00010175 Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000733 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74037 -0.00038 0.00000 -0.00074 -0.00074 2.73963 R2 2.85767 -0.00008 0.00000 -0.00033 -0.00033 2.85734 R3 2.06408 0.00017 0.00000 0.00067 0.00067 2.06475 R4 2.06538 0.00005 0.00000 0.00024 0.00024 2.06562 R5 2.55301 0.00052 0.00000 0.00304 0.00304 2.55605 R6 2.26981 0.00004 0.00000 -0.00097 -0.00097 2.26884 R7 2.74817 -0.00027 0.00000 -0.00042 -0.00042 2.74775 R8 2.06421 0.00000 0.00000 -0.00012 -0.00012 2.06409 R9 2.06138 -0.00004 0.00000 -0.00006 -0.00006 2.06131 R10 2.06201 -0.00004 0.00000 0.00004 0.00004 2.06205 R11 2.26648 0.00008 0.00000 0.00010 0.00010 2.26657 R12 2.01078 -0.00001 0.00000 -0.00004 -0.00004 2.01074 A1 1.87776 0.00024 0.00000 0.00273 0.00273 1.88049 A2 1.91279 -0.00007 0.00000 -0.00087 -0.00087 1.91192 A3 1.88262 -0.00023 0.00000 -0.00229 -0.00229 1.88033 A4 1.94564 -0.00004 0.00000 -0.00042 -0.00042 1.94522 A5 1.94459 0.00007 0.00000 0.00023 0.00024 1.94483 A6 1.89922 0.00002 0.00000 0.00052 0.00052 1.89974 A7 2.08517 -0.00145 0.00000 -0.00687 -0.00687 2.07830 A8 2.12209 0.00123 0.00000 0.00427 0.00388 2.12597 A9 2.02918 -0.00124 0.00000 -0.00512 -0.00551 2.02366 A10 2.13137 0.00021 0.00000 0.00246 0.00206 2.13343 A11 1.91307 0.00000 0.00000 0.00014 0.00014 1.91321 A12 1.93473 -0.00006 0.00000 -0.00052 -0.00052 1.93421 A13 1.93401 -0.00001 0.00000 0.00020 0.00020 1.93421 A14 1.89342 0.00002 0.00000 0.00018 0.00018 1.89360 A15 1.89275 0.00001 0.00000 0.00007 0.00007 1.89282 A16 1.89487 0.00004 0.00000 -0.00005 -0.00005 1.89482 A17 3.18388 -0.00037 0.00000 -0.00455 -0.00455 3.17933 A18 3.15567 -0.00010 0.00000 0.00022 0.00022 3.15589 A19 3.14098 0.00021 0.00000 -0.00307 -0.00307 3.13790 A20 3.14332 0.00011 0.00000 -0.00053 -0.00053 3.14279 D1 -3.05971 0.00003 0.00000 0.02544 0.02544 -3.03428 D2 -0.94145 0.00009 0.00000 0.02608 0.02608 -0.91537 D3 1.12371 -0.00005 0.00000 0.02491 0.02491 1.14862 D4 -3.11894 0.00006 0.00000 0.00362 0.00362 -3.11532 D5 -1.02929 0.00005 0.00000 0.00360 0.00360 -1.02569 D6 1.07588 0.00005 0.00000 0.00332 0.00332 1.07920 D7 1.06664 0.00001 0.00000 0.00319 0.00319 1.06984 D8 -3.12689 0.00000 0.00000 0.00317 0.00317 -3.12371 D9 -1.02172 0.00000 0.00000 0.00290 0.00290 -1.01882 D10 -1.05881 -0.00004 0.00000 0.00265 0.00265 -1.05616 D11 1.03084 -0.00005 0.00000 0.00263 0.00263 1.03347 D12 3.13601 -0.00005 0.00000 0.00235 0.00235 3.13836 D13 -2.30384 -0.00832 0.00000 0.00000 0.00000 -2.30383 D14 0.80284 -0.00207 0.00000 0.05142 0.05131 0.85415 D15 3.10462 0.00659 0.00000 0.05430 0.05440 -3.12416 Item Value Threshold Converged? Maximum Force 0.002435 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.097989 0.001800 NO RMS Displacement 0.044704 0.001200 NO Predicted change in Energy=-1.416356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668955 -0.091016 0.843062 2 8 0 0.267208 1.000048 1.029999 3 6 0 0.846737 1.168875 2.240444 4 8 0 0.889305 2.241800 2.777573 5 6 0 -1.038287 -0.135323 -0.622509 6 1 0 -1.765394 -0.932262 -0.793547 7 1 0 -1.480138 0.810166 -0.939787 8 1 0 -0.159166 -0.331932 -1.238289 9 1 0 -0.208653 -1.027274 1.167650 10 1 0 -1.542400 0.108718 1.469177 11 6 0 1.430958 -0.021202 2.837653 12 6 0 1.935238 -0.976232 3.359404 13 1 0 2.388533 -1.814366 3.832932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449748 0.000000 3 C 2.416056 1.352602 0.000000 4 O 3.407718 2.232256 1.200620 0.000000 5 C 1.512041 2.392524 3.667527 4.574591 0.000000 6 H 2.142046 3.345237 4.521405 5.465802 1.092268 7 H 2.156083 2.639949 3.956878 4.634932 1.090801 8 H 2.156374 2.664788 3.919929 4.883701 1.091189 9 H 1.092618 2.086966 2.662294 3.805813 2.165304 10 H 1.093079 2.064468 2.725209 3.489288 2.165373 11 C 2.897051 2.380100 1.454049 2.327698 4.252402 12 C 3.727922 3.480536 2.652996 3.433400 5.040299 13 H 4.610585 4.503041 3.716569 4.451287 5.866280 6 7 8 9 10 6 H 0.000000 7 H 1.771669 0.000000 8 H 1.771485 1.771569 0.000000 9 H 2.505746 3.071506 2.504894 0.000000 10 H 2.500657 2.509783 3.072114 1.777717 0.000000 11 C 4.922632 4.840940 4.386154 2.547433 3.275739 12 C 5.562698 5.773998 5.093175 3.066376 4.104149 13 H 6.279930 6.680840 5.865635 3.803764 4.973713 11 12 13 11 C 0.000000 12 C 1.199418 0.000000 13 H 2.263397 1.064037 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3949388 1.7980717 1.3318301 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.3454736470 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.006253 0.017461 0.003581 Rot= 0.999985 -0.003787 -0.000860 -0.003839 Ang= -0.63 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) = -344.622534436 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0039 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 6 0.003182890 -0.002571455 -0.000973021 2 8 -0.002604235 0.004315320 0.000469301 3 6 -0.005000118 -0.002716940 0.002989169 4 8 0.004521317 0.001036488 -0.002342527 5 6 0.000121348 0.000066994 -0.000026675 6 1 -0.000034121 -0.000004560 -0.000005389 7 1 -0.000038604 -0.000009585 0.000001711 8 1 -0.000025189 -0.000004826 0.000035638 9 1 -0.000020333 -0.000022856 0.000017690 10 1 -0.000019956 -0.000032673 -0.000027746 11 6 -0.000066062 -0.000052454 -0.000119916 12 6 -0.000025984 0.000002370 -0.000009779 13 1 0.000009046 -0.000005824 -0.000008456 ------------------------------------------------------------------- Cartesian Forces: Max 0.005000118 RMS 0.001692267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006562533 RMS 0.001186893 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 39 out of 61 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= -1.41D-04 DEPred=-1.42D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 7.5944D-01 2.6459D-01 Trust test= 9.95D-01 RLast= 8.82D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00267 0.02547 0.03835 0.04154 Eigenvalues --- 0.04676 0.04760 0.05014 0.05345 0.06541 Eigenvalues --- 0.08232 0.10372 0.13828 0.13914 0.15123 Eigenvalues --- 0.16578 0.18216 0.21444 0.23374 0.26884 Eigenvalues --- 0.28873 0.31855 0.33854 0.34134 0.34585 Eigenvalues --- 0.34673 0.35125 0.35470 0.38051 0.48789 Eigenvalues --- 0.91727 1.060711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06740883D-06 EMin= 1.61144549D-03 Quartic linear search produced a step of 0.00755. Iteration 1 RMS(Cart)= 0.00196682 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73963 0.00002 -0.00001 0.00019 0.00018 2.73981 R2 2.85734 -0.00001 -0.00000 0.00006 0.00006 2.85740 R3 2.06475 0.00002 0.00001 -0.00000 0.00000 2.06475 R4 2.06562 -0.00001 0.00000 -0.00004 -0.00003 2.06559 R5 2.55605 -0.00000 0.00002 0.00042 0.00044 2.55649 R6 2.26884 0.00004 -0.00001 -0.00007 -0.00007 2.26877 R7 2.74775 -0.00004 -0.00000 -0.00009 -0.00009 2.74766 R8 2.06409 0.00003 -0.00000 0.00009 0.00009 2.06417 R9 2.06131 0.00001 -0.00000 0.00003 0.00003 2.06134 R10 2.06205 -0.00004 0.00000 -0.00013 -0.00013 2.06192 R11 2.26657 -0.00001 0.00000 -0.00001 -0.00001 2.26656 R12 2.01074 0.00000 -0.00000 0.00002 0.00002 2.01075 A1 1.88049 -0.00013 0.00002 -0.00049 -0.00047 1.88002 A2 1.91192 0.00005 -0.00001 0.00030 0.00030 1.91221 A3 1.88033 0.00007 -0.00002 0.00038 0.00037 1.88070 A4 1.94522 0.00003 -0.00000 0.00006 0.00006 1.94528 A5 1.94483 -0.00001 0.00000 -0.00014 -0.00014 1.94469 A6 1.89974 -0.00002 0.00000 -0.00010 -0.00010 1.89965 A7 2.07830 -0.00034 -0.00005 -0.00100 -0.00105 2.07725 A8 2.12597 0.00007 0.00003 0.00006 0.00008 2.12605 A9 2.02366 -0.00028 -0.00004 -0.00096 -0.00101 2.02266 A10 2.13343 0.00017 0.00002 0.00091 0.00093 2.13436 A11 1.91321 0.00000 0.00000 0.00006 0.00006 1.91327 A12 1.93421 0.00001 -0.00000 0.00009 0.00009 1.93430 A13 1.93421 -0.00002 0.00000 -0.00017 -0.00017 1.93404 A14 1.89360 -0.00002 0.00000 -0.00031 -0.00031 1.89329 A15 1.89282 0.00001 0.00000 0.00008 0.00008 1.89290 A16 1.89482 0.00002 -0.00000 0.00025 0.00025 1.89506 A17 3.17933 -0.00006 -0.00003 -0.00078 -0.00082 3.17852 A18 3.15589 -0.00001 0.00000 -0.00009 -0.00008 3.15580 A19 3.13790 -0.00001 -0.00002 0.00018 0.00016 3.13806 A20 3.14279 -0.00001 -0.00000 -0.00026 -0.00026 3.14253 D1 -3.03428 0.00000 0.00019 0.00013 0.00033 -3.03395 D2 -0.91537 -0.00001 0.00020 0.00009 0.00029 -0.91508 D3 1.14862 0.00004 0.00019 0.00036 0.00055 1.14917 D4 -3.11532 0.00000 0.00003 -0.00043 -0.00040 -3.11572 D5 -1.02569 -0.00002 0.00003 -0.00072 -0.00069 -1.02638 D6 1.07920 0.00000 0.00003 -0.00046 -0.00043 1.07877 D7 1.06984 0.00000 0.00002 -0.00052 -0.00050 1.06934 D8 -3.12371 -0.00002 0.00002 -0.00081 -0.00079 -3.12450 D9 -1.01882 0.00000 0.00002 -0.00055 -0.00053 -1.01935 D10 -1.05616 0.00001 0.00002 -0.00034 -0.00032 -1.05648 D11 1.03347 -0.00001 0.00002 -0.00063 -0.00061 1.03286 D12 3.13836 0.00001 0.00002 -0.00037 -0.00035 3.13801 D13 -2.30383 -0.00656 0.00000 0.00000 -0.00000 -2.30383 D14 0.85415 -0.00351 0.00039 -0.00044 -0.00005 0.85410 D15 -3.12416 0.00325 0.00041 -0.00045 -0.00004 -3.12420 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.006600 0.001800 NO RMS Displacement 0.001967 0.001200 NO Predicted change in Energy=-5.489129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668429 -0.090573 0.843970 2 8 0 0.267350 1.001147 1.029735 3 6 0 0.846574 1.170127 2.240566 4 8 0 0.888837 2.242996 2.777745 5 6 0 -1.037434 -0.135984 -0.621680 6 1 0 -1.763958 -0.933566 -0.792484 7 1 0 -1.480191 0.808877 -0.939611 8 1 0 -0.157988 -0.332266 -1.236980 9 1 0 -0.207965 -1.026471 1.169367 10 1 0 -1.542166 0.109205 1.469633 11 6 0 1.430320 -0.020598 2.836825 12 6 0 1.933713 -0.976817 3.357235 13 1 0 2.386323 -1.816078 3.829440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449843 0.000000 3 C 2.415591 1.352836 0.000000 4 O 3.407361 2.232482 1.200581 0.000000 5 C 1.512071 2.392217 3.667133 4.574512 0.000000 6 H 2.142149 3.345117 4.521039 5.465748 1.092314 7 H 2.156185 2.639923 3.957002 4.635486 1.090814 8 H 2.156228 2.664001 3.919140 4.883220 1.091122 9 H 1.092618 2.087261 2.661684 3.805164 2.165373 10 H 1.093061 2.064805 2.725064 3.489126 2.165285 11 C 2.895015 2.379503 1.453999 2.328208 4.250222 12 C 3.724657 3.479420 2.652959 3.434352 5.036515 13 H 4.606724 4.501683 3.716554 4.452484 5.861510 6 7 8 9 10 6 H 0.000000 7 H 1.771519 0.000000 8 H 1.771519 1.771682 0.000000 9 H 2.505715 3.071621 2.504980 0.000000 10 H 2.500747 2.509549 3.071905 1.777642 0.000000 11 C 4.920245 4.839481 4.383577 2.544833 3.274406 12 C 5.558310 5.771164 5.088956 3.062028 4.101734 13 H 6.274220 6.677138 5.860361 3.798657 4.970757 11 12 13 11 C 0.000000 12 C 1.199411 0.000000 13 H 2.263399 1.064045 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3901734 1.8001138 1.3325586 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.3677289813 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000166 0.000834 -0.000267 Rot= 1.000000 -0.000016 0.000007 -0.000027 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) = -344.622535058 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0039 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 6 0.003148410 -0.002515360 -0.001133361 2 8 -0.002639535 0.004262520 0.000652680 3 6 -0.005042514 -0.002729868 0.002806340 4 8 0.004547186 0.000984793 -0.002314486 5 6 0.000026711 0.000011448 -0.000000063 6 1 -0.000006440 -0.000001338 -0.000002276 7 1 -0.000005204 -0.000004683 0.000006701 8 1 -0.000004452 -0.000004021 -0.000002908 9 1 -0.000000465 0.000005903 0.000001869 10 1 -0.000007970 0.000002024 0.000000891 11 6 -0.000017999 -0.000010862 -0.000011256 12 6 -0.000004389 -0.000001813 0.000000939 13 1 0.000006659 0.000001258 -0.000005069 ------------------------------------------------------------------- Cartesian Forces: Max 0.005042514 RMS 0.001685886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006543240 RMS 0.001181040 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 39 out of 61 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= -6.23D-07 DEPred=-5.49D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.79D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00161 0.00266 0.02552 0.03816 0.04167 Eigenvalues --- 0.04652 0.04769 0.05047 0.05340 0.06541 Eigenvalues --- 0.08224 0.10384 0.13836 0.13940 0.15087 Eigenvalues --- 0.16620 0.18236 0.20259 0.23414 0.25721 Eigenvalues --- 0.28796 0.31623 0.33900 0.34162 0.34595 Eigenvalues --- 0.34671 0.35127 0.35325 0.38052 0.47057 Eigenvalues --- 0.91714 1.060721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.27391470D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28139 -0.28139 Iteration 1 RMS(Cart)= 0.00171468 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73981 -0.00000 0.00005 -0.00003 0.00002 2.73982 R2 2.85740 -0.00000 0.00002 -0.00002 -0.00000 2.85740 R3 2.06475 -0.00000 0.00000 -0.00003 -0.00003 2.06472 R4 2.06559 0.00001 -0.00001 0.00003 0.00002 2.06561 R5 2.55649 -0.00001 0.00012 -0.00008 0.00004 2.55653 R6 2.26877 0.00000 -0.00002 0.00001 -0.00001 2.26876 R7 2.74766 -0.00000 -0.00003 0.00004 0.00001 2.74767 R8 2.06417 0.00001 0.00002 -0.00001 0.00002 2.06419 R9 2.06134 -0.00000 0.00001 -0.00001 -0.00001 2.06133 R10 2.06192 -0.00000 -0.00004 0.00003 -0.00001 2.06191 R11 2.26656 -0.00000 -0.00000 0.00000 -0.00000 2.26656 R12 2.01075 -0.00000 0.00000 -0.00000 -0.00000 2.01075 A1 1.88002 -0.00001 -0.00013 0.00012 -0.00001 1.88001 A2 1.91221 0.00000 0.00008 -0.00007 0.00001 1.91222 A3 1.88070 0.00001 0.00010 -0.00016 -0.00006 1.88064 A4 1.94528 0.00001 0.00002 0.00002 0.00003 1.94531 A5 1.94469 0.00000 -0.00004 0.00003 -0.00001 1.94467 A6 1.89965 -0.00000 -0.00003 0.00007 0.00004 1.89969 A7 2.07725 -0.00006 -0.00030 0.00013 -0.00017 2.07708 A8 2.12605 0.00001 0.00002 0.00001 0.00004 2.12609 A9 2.02266 -0.00003 -0.00028 0.00013 -0.00016 2.02250 A10 2.13436 -0.00002 0.00026 -0.00014 0.00012 2.13447 A11 1.91327 0.00000 0.00002 -0.00000 0.00001 1.91328 A12 1.93430 -0.00001 0.00003 -0.00009 -0.00007 1.93424 A13 1.93404 0.00001 -0.00005 0.00014 0.00009 1.93413 A14 1.89329 -0.00000 -0.00009 -0.00001 -0.00009 1.89320 A15 1.89290 -0.00000 0.00002 -0.00003 -0.00001 1.89289 A16 1.89506 0.00000 0.00007 -0.00001 0.00006 1.89513 A17 3.17852 -0.00001 -0.00023 0.00023 0.00000 3.17852 A18 3.15580 0.00000 -0.00002 0.00003 0.00000 3.15580 A19 3.13806 -0.00002 0.00005 -0.00066 -0.00061 3.13745 A20 3.14253 -0.00001 -0.00007 -0.00019 -0.00027 3.14226 D1 -3.03395 0.00000 0.00009 0.00187 0.00196 -3.03199 D2 -0.91508 0.00000 0.00008 0.00192 0.00200 -0.91308 D3 1.14917 0.00001 0.00015 0.00186 0.00202 1.15118 D4 -3.11572 0.00000 -0.00011 0.00035 0.00024 -3.11548 D5 -1.02638 -0.00000 -0.00019 0.00028 0.00009 -1.02629 D6 1.07877 0.00000 -0.00012 0.00031 0.00019 1.07896 D7 1.06934 0.00000 -0.00014 0.00036 0.00022 1.06956 D8 -3.12450 -0.00000 -0.00022 0.00029 0.00007 -3.12444 D9 -1.01935 0.00000 -0.00015 0.00031 0.00016 -1.01919 D10 -1.05648 0.00000 -0.00009 0.00024 0.00015 -1.05633 D11 1.03286 -0.00000 -0.00017 0.00017 -0.00000 1.03286 D12 3.13801 -0.00000 -0.00010 0.00019 0.00009 3.13811 D13 -2.30383 -0.00654 -0.00000 0.00000 -0.00000 -2.30384 D14 0.85410 -0.00348 -0.00002 0.00018 0.00017 0.85427 D15 -3.12420 0.00327 -0.00001 0.00020 0.00018 -3.12402 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004598 0.001800 NO RMS Displacement 0.001715 0.001200 NO Predicted change in Energy=-4.293641D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669279 -0.089809 0.844531 2 8 0 0.266565 1.001875 1.030253 3 6 0 0.846122 1.170354 2.241020 4 8 0 0.888591 2.242984 2.778646 5 6 0 -1.036650 -0.136570 -0.621487 6 1 0 -1.763370 -0.933987 -0.792296 7 1 0 -1.478724 0.808141 -0.940798 8 1 0 -0.156653 -0.333856 -1.235670 9 1 0 -0.209435 -1.025480 1.171400 10 1 0 -1.543670 0.110893 1.469003 11 6 0 1.430107 -0.020714 2.836376 12 6 0 1.934074 -0.977180 3.355776 13 1 0 2.387308 -1.816652 3.827006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449852 0.000000 3 C 2.415499 1.352859 0.000000 4 O 3.407298 2.232519 1.200574 0.000000 5 C 1.512071 2.392211 3.666992 4.574903 0.000000 6 H 2.142166 3.345128 4.520919 5.466046 1.092324 7 H 2.156134 2.639813 3.957281 4.636509 1.090811 8 H 2.156288 2.664151 3.918619 4.883377 1.091118 9 H 1.092602 2.087263 2.660822 3.804176 2.165384 10 H 1.093072 2.064776 2.725724 3.489536 2.165284 11 C 2.894761 2.379411 1.454005 2.328282 4.249134 12 C 3.724409 3.479267 2.652965 3.434468 5.034923 13 H 4.606503 4.501496 3.716559 4.452623 5.859630 6 7 8 9 10 6 H 0.000000 7 H 1.771465 0.000000 8 H 1.771519 1.771716 0.000000 9 H 2.505830 3.071586 2.505018 0.000000 10 H 2.500703 2.509485 3.071950 1.777665 0.000000 11 C 4.919311 4.838940 4.381487 2.543580 3.275725 12 C 5.556929 5.770191 5.085900 3.060795 4.103476 13 H 6.272573 6.675904 5.856715 3.797536 4.972745 11 12 13 11 C 0.000000 12 C 1.199411 0.000000 13 H 2.263399 1.064045 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3884109 1.8006669 1.3327749 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.3724873571 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000401 0.000831 0.000078 Rot= 1.000000 -0.000134 -0.000040 -0.000111 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) = -344.622535102 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0039 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 6 0.003141789 -0.002495705 -0.001160229 2 8 -0.002644510 0.004250304 0.000680012 3 6 -0.005037626 -0.002731588 0.002784844 4 8 0.004544304 0.000979015 -0.002309339 5 6 0.000001094 0.000000984 0.000001740 6 1 -0.000001303 -0.000000973 -0.000000562 7 1 -0.000000391 -0.000000187 0.000000039 8 1 -0.000001058 -0.000000566 0.000000509 9 1 0.000000641 0.000000554 0.000001448 10 1 -0.000000500 -0.000000795 0.000000167 11 6 -0.000003547 -0.000001957 0.000001893 12 6 -0.000000444 0.000000670 0.000000918 13 1 0.000001552 0.000000243 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037626 RMS 0.001683276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006535458 RMS 0.001179593 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 39 out of 61 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= -4.32D-08 DEPred=-4.29D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.57D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00175 0.00269 0.02545 0.03575 0.04156 Eigenvalues --- 0.04625 0.04772 0.04944 0.05346 0.06540 Eigenvalues --- 0.08227 0.10399 0.13836 0.13888 0.15084 Eigenvalues --- 0.16653 0.18254 0.20631 0.23526 0.25210 Eigenvalues --- 0.28809 0.31614 0.33883 0.34166 0.34596 Eigenvalues --- 0.34679 0.35131 0.35243 0.38052 0.46489 Eigenvalues --- 0.91699 1.060701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.60438033D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88362 0.13135 -0.01497 Iteration 1 RMS(Cart)= 0.00015910 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73982 0.00000 0.00000 0.00001 0.00001 2.73983 R2 2.85740 -0.00000 0.00000 -0.00001 -0.00000 2.85739 R3 2.06472 0.00000 0.00000 -0.00000 0.00000 2.06472 R4 2.06561 0.00000 -0.00000 0.00000 -0.00000 2.06561 R5 2.55653 -0.00000 0.00000 -0.00001 -0.00001 2.55653 R6 2.26876 0.00000 0.00000 -0.00000 0.00000 2.26876 R7 2.74767 0.00000 -0.00000 0.00001 0.00000 2.74767 R8 2.06419 0.00000 -0.00000 0.00000 0.00000 2.06420 R9 2.06133 0.00000 0.00000 -0.00000 0.00000 2.06133 R10 2.06191 -0.00000 -0.00000 -0.00000 -0.00000 2.06191 R11 2.26656 -0.00000 -0.00000 -0.00000 -0.00000 2.26656 R12 2.01075 -0.00000 0.00000 -0.00000 -0.00000 2.01075 A1 1.88001 0.00000 -0.00001 0.00001 0.00001 1.88001 A2 1.91222 -0.00000 0.00000 -0.00002 -0.00002 1.91220 A3 1.88064 -0.00000 0.00001 0.00000 0.00001 1.88065 A4 1.94531 0.00000 -0.00000 0.00001 0.00001 1.94533 A5 1.94467 -0.00000 -0.00000 -0.00001 -0.00001 1.94467 A6 1.89969 -0.00000 -0.00001 -0.00000 -0.00001 1.89968 A7 2.07708 -0.00000 0.00000 -0.00003 -0.00002 2.07706 A8 2.12609 -0.00001 -0.00000 0.00001 0.00001 2.12610 A9 2.02250 0.00001 0.00000 -0.00002 -0.00002 2.02248 A10 2.13447 -0.00005 0.00000 0.00000 0.00000 2.13448 A11 1.91328 0.00000 -0.00000 0.00000 0.00000 1.91328 A12 1.93424 -0.00000 0.00001 -0.00001 -0.00000 1.93424 A13 1.93413 0.00000 -0.00001 0.00002 0.00000 1.93413 A14 1.89320 -0.00000 0.00001 -0.00001 -0.00001 1.89319 A15 1.89289 -0.00000 0.00000 -0.00001 -0.00000 1.89289 A16 1.89513 0.00000 -0.00000 0.00001 0.00000 1.89513 A17 3.17852 0.00000 -0.00001 0.00001 -0.00000 3.17852 A18 3.15580 -0.00000 -0.00000 -0.00001 -0.00001 3.15579 A19 3.13745 -0.00001 0.00007 -0.00019 -0.00012 3.13733 A20 3.14226 -0.00000 0.00003 -0.00007 -0.00005 3.14222 D1 -3.03199 -0.00000 -0.00022 -0.00004 -0.00026 -3.03225 D2 -0.91308 0.00000 -0.00023 -0.00003 -0.00025 -0.91334 D3 1.15118 -0.00000 -0.00023 -0.00004 -0.00027 1.15092 D4 -3.11548 -0.00000 -0.00003 0.00004 0.00001 -3.11547 D5 -1.02629 -0.00000 -0.00002 0.00002 -0.00000 -1.02629 D6 1.07896 -0.00000 -0.00003 0.00004 0.00001 1.07897 D7 1.06956 -0.00000 -0.00003 0.00005 0.00002 1.06957 D8 -3.12444 -0.00000 -0.00002 0.00003 0.00001 -3.12443 D9 -1.01919 0.00000 -0.00003 0.00004 0.00002 -1.01917 D10 -1.05633 0.00000 -0.00002 0.00005 0.00002 -1.05631 D11 1.03286 0.00000 -0.00001 0.00003 0.00002 1.03288 D12 3.13811 0.00000 -0.00002 0.00004 0.00002 3.13813 D13 -2.30384 -0.00654 0.00000 0.00000 -0.00000 -2.30384 D14 0.85427 -0.00347 -0.00002 0.00002 -0.00000 0.85427 D15 -3.12402 0.00326 -0.00002 0.00002 -0.00000 -3.12402 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-4.035637D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4499 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5121 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3529 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2006 -DE/DX = 0.0 ! ! R7 R(3,11) 1.454 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1994 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.7164 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5622 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.7525 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4583 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4215 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8443 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.008 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.8159 -DE/DX = 0.0 ! ! A9 A(2,3,11) 115.8807 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.2964 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6227 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8237 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8175 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4721 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4546 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5827 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.1156 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.8143 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.7628 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.0384 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -173.7203 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -52.3157 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 65.958 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -178.5038 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -58.8018 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.8198 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.2811 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.017 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.3953 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.5233 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 59.1787 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.8003 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -132.0 -DE/DX = -0.0065 ! ! D14 D(1,2,3,11) 48.946 -DE/DX = -0.0035 ! ! D15 D(2,3,4,11) -178.9931 -DE/DX = 0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02628858 RMS(Int)= 0.00900435 Iteration 2 RMS(Cart)= 0.00071760 RMS(Int)= 0.00899649 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00899649 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00899649 Iteration 1 RMS(Cart)= 0.00915193 RMS(Int)= 0.00312028 Iteration 2 RMS(Cart)= 0.00317856 RMS(Int)= 0.00345554 Iteration 3 RMS(Cart)= 0.00110266 RMS(Int)= 0.00370612 Iteration 4 RMS(Cart)= 0.00038238 RMS(Int)= 0.00380545 Iteration 5 RMS(Cart)= 0.00013259 RMS(Int)= 0.00384123 Iteration 6 RMS(Cart)= 0.00004597 RMS(Int)= 0.00385379 Iteration 7 RMS(Cart)= 0.00001594 RMS(Int)= 0.00385816 Iteration 8 RMS(Cart)= 0.00000553 RMS(Int)= 0.00385968 Iteration 9 RMS(Cart)= 0.00000192 RMS(Int)= 0.00386021 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00386039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685139 -0.077755 0.844511 2 8 0 0.282232 0.986999 1.025275 3 6 0 0.849541 1.158370 2.241424 4 8 0 0.824865 2.216781 2.807870 5 6 0 -1.033182 -0.138456 -0.625716 6 1 0 -1.782415 -0.915451 -0.793516 7 1 0 -1.440519 0.814050 -0.967449 8 1 0 -0.151322 -0.374069 -1.223583 9 1 0 -0.259850 -1.021646 1.193917 10 1 0 -1.561444 0.161252 1.452682 11 6 0 1.450794 -0.025319 2.834325 12 6 0 1.968247 -0.975465 3.352075 13 1 0 2.433176 -1.809290 3.821945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449891 0.000000 3 C 2.415495 1.352859 0.000000 4 O 3.376357 2.232590 1.200709 0.000000 5 C 1.512080 2.392223 3.667001 4.559494 0.000000 6 H 2.142168 3.345158 4.520928 5.438637 1.092350 7 H 2.156181 2.639835 3.957246 4.620893 1.090858 8 H 2.156334 2.664177 3.918721 4.890609 1.091163 9 H 1.092651 2.087331 2.660919 3.777415 2.165440 10 H 1.093118 2.064867 2.725657 3.428732 2.165322 11 C 2.919644 2.379704 1.454014 2.327982 4.260847 12 C 3.759550 3.479642 2.652979 3.434227 5.052917 13 H 4.646204 4.501906 3.716578 4.452444 5.881242 6 7 8 9 10 6 H 0.000000 7 H 1.771530 0.000000 8 H 1.771586 1.771796 0.000000 9 H 2.505868 3.071687 2.505083 0.000000 10 H 2.500704 2.509542 3.072036 1.777738 0.000000 11 C 4.940365 4.849507 4.376645 2.570974 3.319236 12 C 5.590795 5.786219 5.078473 3.102288 4.166358 13 H 6.314479 6.695201 5.847807 3.844386 5.045139 11 12 13 11 C 0.000000 12 C 1.199416 0.000000 13 H 2.263409 1.064049 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4113371 1.7892493 1.3334328 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.2893150131 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.008243 0.008342 -0.003650 Rot= 0.999969 -0.004712 0.000309 -0.006326 Ang= -0.90 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) = -344.621350060 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0039 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 6 0.003328378 -0.002474511 -0.000907904 2 8 -0.000820093 0.004577415 -0.001465336 3 6 -0.011367270 -0.004439933 0.006442874 4 8 0.007043413 0.001847972 -0.003001192 5 6 0.000046341 -0.000054755 -0.000014822 6 1 -0.000012560 0.000002479 0.000012214 7 1 0.000011947 -0.000020787 0.000057484 8 1 -0.000030315 -0.000000625 0.000032047 9 1 0.000130871 -0.000120116 0.000074961 10 1 0.000047972 0.000120499 0.000101032 11 6 0.001687784 0.000710820 -0.001321724 12 6 0.000039400 -0.000112597 -0.000029670 13 1 -0.000105867 -0.000035861 0.000020035 ------------------------------------------------------------------- Cartesian Forces: Max 0.011367270 RMS 0.002771064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008215203 RMS 0.001604060 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00175 0.00269 0.02545 0.03574 0.04156 Eigenvalues --- 0.04625 0.04772 0.04947 0.05346 0.06540 Eigenvalues --- 0.08226 0.10399 0.13836 0.13889 0.15084 Eigenvalues --- 0.16653 0.18257 0.20609 0.23526 0.25205 Eigenvalues --- 0.28808 0.31615 0.33883 0.34166 0.34596 Eigenvalues --- 0.34679 0.35131 0.35243 0.38052 0.46503 Eigenvalues --- 0.91699 1.060701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.77947342D-04 EMin= 1.74748348D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03068174 RMS(Int)= 0.00036598 Iteration 2 RMS(Cart)= 0.00052381 RMS(Int)= 0.00009804 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009804 Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000782 Iteration 2 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000866 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000929 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73990 -0.00040 0.00000 -0.00013 -0.00013 2.73977 R2 2.85742 -0.00008 0.00000 -0.00037 -0.00037 2.85705 R3 2.06481 0.00018 0.00000 0.00076 0.00076 2.06557 R4 2.06569 0.00004 0.00000 0.00014 0.00014 2.06583 R5 2.55653 0.00051 0.00000 0.00339 0.00339 2.55993 R6 2.26901 0.00007 0.00000 -0.00097 -0.00097 2.26804 R7 2.74769 -0.00033 0.00000 -0.00069 -0.00069 2.74700 R8 2.06424 0.00000 0.00000 0.00008 0.00008 2.06432 R9 2.06142 -0.00004 0.00000 -0.00005 -0.00005 2.06137 R10 2.06200 -0.00004 0.00000 -0.00018 -0.00018 2.06182 R11 2.26657 0.00008 0.00000 0.00009 0.00009 2.26666 R12 2.01076 -0.00001 0.00000 -0.00003 -0.00003 2.01073 A1 1.87998 0.00022 0.00000 0.00188 0.00188 1.88186 A2 1.91222 -0.00010 0.00000 -0.00152 -0.00152 1.91069 A3 1.88067 -0.00019 0.00000 -0.00054 -0.00054 1.88013 A4 1.94533 -0.00002 0.00000 -0.00017 -0.00017 1.94516 A5 1.94467 0.00007 0.00000 0.00008 0.00008 1.94474 A6 1.89969 0.00002 0.00000 0.00023 0.00023 1.89991 A7 2.07703 -0.00158 0.00000 -0.00987 -0.00987 2.06716 A8 2.12602 0.00127 0.00000 0.00484 0.00446 2.13047 A9 2.02288 -0.00128 0.00000 -0.00661 -0.00698 2.01590 A10 2.13381 0.00020 0.00000 0.00325 0.00287 2.13667 A11 1.91324 -0.00001 0.00000 0.00023 0.00023 1.91347 A12 1.93424 -0.00006 0.00000 -0.00051 -0.00051 1.93373 A13 1.93413 0.00000 0.00000 0.00013 0.00013 1.93426 A14 1.89320 0.00002 0.00000 -0.00031 -0.00031 1.89289 A15 1.89290 0.00001 0.00000 0.00004 0.00004 1.89294 A16 1.89513 0.00003 0.00000 0.00042 0.00042 1.89556 A17 3.17852 -0.00038 0.00000 -0.00613 -0.00613 3.17239 A18 3.15579 -0.00010 0.00000 0.00000 0.00000 3.15580 A19 3.13733 0.00024 0.00000 -0.00425 -0.00425 3.13308 A20 3.14221 0.00011 0.00000 -0.00169 -0.00169 3.14052 D1 -3.03225 0.00002 0.00000 0.00531 0.00531 -3.02694 D2 -0.91334 0.00006 0.00000 0.00535 0.00535 -0.90799 D3 1.15093 -0.00008 0.00000 0.00447 0.00447 1.15540 D4 -3.11547 0.00003 0.00000 0.00135 0.00135 -3.11412 D5 -1.02629 0.00002 0.00000 0.00080 0.00080 -1.02549 D6 1.07897 0.00002 0.00000 0.00108 0.00108 1.08005 D7 1.06958 0.00003 0.00000 0.00212 0.00212 1.07170 D8 -3.12443 0.00001 0.00000 0.00157 0.00157 -3.12286 D9 -1.01917 0.00002 0.00000 0.00185 0.00185 -1.01732 D10 -1.05631 -0.00002 0.00000 0.00190 0.00190 -1.05441 D11 1.03287 -0.00004 0.00000 0.00134 0.00134 1.03421 D12 3.13813 -0.00004 0.00000 0.00162 0.00162 3.13976 D13 -2.19912 -0.00822 0.00000 0.00000 0.00000 -2.19911 D14 0.90987 -0.00206 0.00000 0.05016 0.05002 0.95990 D15 3.10691 0.00652 0.00000 0.05318 0.05330 -3.12297 Item Value Threshold Converged? Maximum Force 0.002420 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.071765 0.001800 NO RMS Displacement 0.030659 0.001200 NO Predicted change in Energy=-1.407139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699128 -0.065185 0.849387 2 8 0 0.282040 0.986649 1.030881 3 6 0 0.827607 1.154995 2.259338 4 8 0 0.812850 2.214287 2.823385 5 6 0 -1.022820 -0.146632 -0.625195 6 1 0 -1.782538 -0.913569 -0.792404 7 1 0 -1.407993 0.806370 -0.990349 8 1 0 -0.135156 -0.407875 -1.203325 9 1 0 -0.294325 -1.009473 1.222507 10 1 0 -1.581889 0.197983 1.438064 11 6 0 1.449697 -0.025956 2.835064 12 6 0 1.983424 -0.978041 3.332437 13 1 0 2.463219 -1.813553 3.783969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449823 0.000000 3 C 2.409921 1.354655 0.000000 4 O 3.373239 2.236498 1.200194 0.000000 5 C 1.511886 2.393653 3.665902 4.564683 0.000000 6 H 2.142197 3.346293 4.517183 5.439986 1.092393 7 H 2.155626 2.640849 3.959786 4.632380 1.090830 8 H 2.156183 2.666538 3.919121 4.897841 1.091068 9 H 1.093052 2.086485 2.649277 3.765803 2.165456 10 H 1.093190 2.064467 2.719565 3.423357 2.165261 11 C 2.926073 2.375683 1.453651 2.329033 4.254561 12 C 3.767616 3.471581 2.652791 3.438071 5.039007 13 H 4.654998 4.492012 3.716451 4.457570 5.862748 6 7 8 9 10 6 H 0.000000 7 H 1.771343 0.000000 8 H 1.771567 1.771966 0.000000 9 H 2.506759 3.071526 2.504378 0.000000 10 H 2.500159 2.509495 3.071976 1.778267 0.000000 11 C 4.939000 4.846952 4.355021 2.570848 3.345485 12 C 5.585780 5.776877 5.038512 3.104986 4.205133 13 H 6.307108 6.681646 5.796601 3.848595 5.090427 11 12 13 11 C 0.000000 12 C 1.199463 0.000000 13 H 2.263438 1.064032 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3948954 1.7918997 1.3350590 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.2845255662 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001784 0.010327 0.002407 Rot= 0.999993 -0.002503 -0.000148 -0.002715 Ang= -0.42 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) = -344.621488659 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0039 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 6 0.003025679 -0.002632505 -0.000889327 2 8 -0.002485252 0.004552439 0.000319652 3 6 -0.005033273 -0.003144208 0.002910935 4 8 0.004476649 0.001237875 -0.002227076 5 6 -0.000018137 -0.000015061 -0.000012398 6 1 0.000025043 0.000011251 0.000026431 7 1 0.000018456 0.000005312 -0.000002005 8 1 0.000017085 0.000011711 -0.000018875 9 1 -0.000016877 -0.000022219 -0.000016965 10 1 -0.000009648 0.000003149 0.000002157 11 6 0.000023465 0.000009149 -0.000108907 12 6 0.000001273 -0.000012044 -0.000001693 13 1 -0.000024461 -0.000004848 0.000018071 ------------------------------------------------------------------- Cartesian Forces: Max 0.005033273 RMS 0.001710624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006464955 RMS 0.001168258 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 40 out of 61 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= -1.39D-04 DEPred=-1.41D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 7.55D-02 DXNew= 7.5944D-01 2.2641D-01 Trust test= 9.85D-01 RLast= 7.55D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00269 0.02547 0.03647 0.04152 Eigenvalues --- 0.04626 0.04769 0.04933 0.05345 0.06538 Eigenvalues --- 0.08226 0.10404 0.13836 0.13889 0.15086 Eigenvalues --- 0.16653 0.18252 0.20573 0.23555 0.25236 Eigenvalues --- 0.28798 0.31574 0.33878 0.34166 0.34595 Eigenvalues --- 0.34676 0.35125 0.35243 0.38052 0.46492 Eigenvalues --- 0.91699 1.060701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.28207235D-07 EMin= 1.74601164D-03 Quartic linear search produced a step of -0.00391. Iteration 1 RMS(Cart)= 0.00188611 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73977 -0.00003 0.00000 -0.00019 -0.00019 2.73958 R2 2.85705 -0.00000 0.00000 0.00004 0.00004 2.85709 R3 2.06557 0.00001 -0.00000 0.00000 -0.00000 2.06557 R4 2.06583 0.00001 -0.00000 0.00006 0.00006 2.06589 R5 2.55993 0.00007 -0.00001 0.00036 0.00035 2.56028 R6 2.26804 -0.00001 0.00000 -0.00006 -0.00005 2.26798 R7 2.74700 -0.00003 0.00000 -0.00012 -0.00012 2.74688 R8 2.06432 -0.00003 -0.00000 -0.00007 -0.00007 2.06425 R9 2.06137 -0.00000 0.00000 -0.00001 -0.00001 2.06136 R10 2.06182 0.00002 0.00000 0.00006 0.00006 2.06188 R11 2.26666 0.00001 -0.00000 0.00001 0.00001 2.26666 R12 2.01073 0.00000 0.00000 -0.00000 -0.00000 2.01073 A1 1.88186 -0.00008 -0.00001 -0.00019 -0.00020 1.88166 A2 1.91069 0.00005 0.00001 0.00037 0.00038 1.91107 A3 1.88013 0.00002 0.00000 0.00000 0.00000 1.88013 A4 1.94516 -0.00002 0.00000 -0.00022 -0.00022 1.94495 A5 1.94474 0.00003 -0.00000 0.00004 0.00004 1.94478 A6 1.89991 -0.00000 -0.00000 0.00001 0.00001 1.89992 A7 2.06716 -0.00005 0.00004 -0.00001 0.00003 2.06719 A8 2.13047 -0.00005 -0.00002 -0.00019 -0.00021 2.13027 A9 2.01590 -0.00007 0.00003 -0.00032 -0.00029 2.01561 A10 2.13667 0.00007 -0.00001 0.00051 0.00050 2.13718 A11 1.91347 -0.00003 -0.00000 -0.00014 -0.00014 1.91333 A12 1.93373 0.00000 0.00000 0.00001 0.00001 1.93375 A13 1.93426 0.00001 -0.00000 0.00001 0.00001 1.93427 A14 1.89289 0.00002 0.00000 0.00021 0.00021 1.89310 A15 1.89294 0.00001 -0.00000 0.00009 0.00009 1.89303 A16 1.89556 -0.00001 -0.00000 -0.00018 -0.00018 1.89538 A17 3.17239 -0.00001 0.00002 -0.00012 -0.00010 3.17229 A18 3.15580 0.00000 -0.00000 -0.00005 -0.00005 3.15575 A19 3.13308 0.00009 0.00002 0.00227 0.00229 3.13537 A20 3.14052 0.00004 0.00001 0.00053 0.00054 3.14106 D1 -3.02694 0.00002 -0.00002 0.00288 0.00286 -3.02408 D2 -0.90799 -0.00001 -0.00002 0.00272 0.00270 -0.90529 D3 1.15540 0.00002 -0.00002 0.00294 0.00292 1.15832 D4 -3.11412 -0.00000 -0.00001 -0.00026 -0.00027 -3.11439 D5 -1.02549 0.00001 -0.00000 -0.00009 -0.00009 -1.02558 D6 1.08005 -0.00000 -0.00000 -0.00030 -0.00030 1.07975 D7 1.07170 -0.00000 -0.00001 -0.00047 -0.00047 1.07123 D8 -3.12286 0.00000 -0.00001 -0.00029 -0.00030 -3.12316 D9 -1.01732 -0.00000 -0.00001 -0.00050 -0.00051 -1.01783 D10 -1.05441 -0.00000 -0.00001 -0.00036 -0.00036 -1.05478 D11 1.03421 0.00000 -0.00001 -0.00018 -0.00019 1.03403 D12 3.13976 -0.00001 -0.00001 -0.00039 -0.00040 3.13936 D13 -2.19911 -0.00646 -0.00000 0.00000 -0.00000 -2.19911 D14 0.95990 -0.00346 -0.00020 -0.00013 -0.00033 0.95957 D15 -3.12297 0.00321 -0.00021 -0.00013 -0.00034 -3.12331 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004334 0.001800 NO RMS Displacement 0.001886 0.001200 NO Predicted change in Energy=-2.750782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699924 -0.064378 0.850166 2 8 0 0.280699 0.987860 1.031457 3 6 0 0.827595 1.155586 2.259611 4 8 0 0.812659 2.214486 2.824327 5 6 0 -1.021946 -0.147314 -0.624717 6 1 0 -1.781058 -0.914800 -0.791926 7 1 0 -1.407043 0.805204 -0.991201 8 1 0 -0.133482 -0.408584 -1.201662 9 1 0 -0.295507 -1.008363 1.224468 10 1 0 -1.583390 0.199221 1.437651 11 6 0 1.450587 -0.025704 2.833502 12 6 0 1.983497 -0.978494 3.330409 13 1 0 2.462298 -1.814719 3.781676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449721 0.000000 3 C 2.410013 1.354840 0.000000 4 O 3.373194 2.236510 1.200165 0.000000 5 C 1.511906 2.393411 3.665747 4.565061 0.000000 6 H 2.142087 3.345995 4.517017 5.440320 1.092356 7 H 2.155650 2.640640 3.960323 4.633725 1.090826 8 H 2.156231 2.666162 3.917998 4.897374 1.091099 9 H 1.093051 2.086665 2.648689 3.764882 2.165318 10 H 1.093222 2.064406 2.720864 3.424210 2.165333 11 C 2.925716 2.375567 1.453587 2.329268 4.252939 12 C 3.766691 3.471491 2.652737 3.438328 5.036524 13 H 4.653718 4.491940 3.716402 4.457838 5.859735 6 7 8 9 10 6 H 0.000000 7 H 1.771443 0.000000 8 H 1.771621 1.771873 0.000000 9 H 2.506284 3.071437 2.504414 0.000000 10 H 2.500226 2.509509 3.072073 1.778298 0.000000 11 C 4.937383 4.846113 4.351830 2.569719 3.347238 12 C 5.582972 5.775263 5.034487 3.103183 4.206213 13 H 6.303472 6.679532 5.792145 3.846429 5.090972 11 12 13 11 C 0.000000 12 C 1.199466 0.000000 13 H 2.263441 1.064032 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3919310 1.7928930 1.3354011 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.2923163163 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.22D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000646 0.001194 -0.000069 Rot= 1.000000 -0.000153 -0.000107 -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) = -344.621488988 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0039 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 6 0.002993789 -0.002624336 -0.000958263 2 8 -0.002411012 0.004552309 0.000437041 3 6 -0.005115716 -0.003142558 0.002752120 4 8 0.004514151 0.001223130 -0.002190995 5 6 -0.000008626 -0.000015106 -0.000008966 6 1 0.000002908 0.000006078 -0.000002247 7 1 -0.000000139 0.000001927 -0.000000002 8 1 0.000003209 0.000000797 0.000000967 9 1 0.000005786 -0.000003401 -0.000001289 10 1 0.000006273 -0.000002363 -0.000004040 11 6 0.000017622 0.000010020 -0.000024120 12 6 -0.000001304 -0.000004278 -0.000006393 13 1 -0.000006942 -0.000002219 0.000006187 ------------------------------------------------------------------- Cartesian Forces: Max 0.005115716 RMS 0.001708139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006469315 RMS 0.001168636 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 40 out of 61 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= -3.29D-07 DEPred=-2.75D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.63D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00177 0.00271 0.02446 0.03133 0.04123 Eigenvalues --- 0.04608 0.04781 0.04926 0.05334 0.06523 Eigenvalues --- 0.08162 0.10396 0.13845 0.13889 0.15118 Eigenvalues --- 0.16649 0.17888 0.19698 0.23919 0.25340 Eigenvalues --- 0.28789 0.31863 0.33793 0.34241 0.34599 Eigenvalues --- 0.34685 0.35114 0.35306 0.38053 0.46466 Eigenvalues --- 0.91719 1.060681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.11418061D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23964 -0.23964 Iteration 1 RMS(Cart)= 0.00060201 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73958 0.00000 -0.00005 0.00006 0.00001 2.73959 R2 2.85709 0.00001 0.00001 0.00003 0.00004 2.85713 R3 2.06557 0.00000 -0.00000 0.00001 0.00001 2.06558 R4 2.06589 -0.00001 0.00001 -0.00004 -0.00002 2.06587 R5 2.56028 0.00001 0.00008 -0.00000 0.00008 2.56036 R6 2.26798 -0.00001 -0.00001 -0.00001 -0.00003 2.26796 R7 2.74688 -0.00001 -0.00003 -0.00001 -0.00004 2.74685 R8 2.06425 -0.00001 -0.00002 -0.00001 -0.00002 2.06423 R9 2.06136 0.00000 -0.00000 0.00001 0.00001 2.06137 R10 2.06188 0.00000 0.00001 -0.00001 0.00001 2.06188 R11 2.26666 0.00000 0.00000 -0.00000 0.00000 2.26666 R12 2.01073 0.00000 -0.00000 0.00000 0.00000 2.01073 A1 1.88166 0.00000 -0.00005 0.00005 0.00000 1.88166 A2 1.91107 -0.00000 0.00009 -0.00012 -0.00003 1.91104 A3 1.88013 0.00000 0.00000 0.00001 0.00001 1.88014 A4 1.94495 -0.00000 -0.00005 -0.00000 -0.00005 1.94489 A5 1.94478 0.00000 0.00001 0.00003 0.00004 1.94482 A6 1.89992 0.00000 0.00000 0.00003 0.00003 1.89995 A7 2.06719 -0.00002 0.00001 -0.00005 -0.00004 2.06715 A8 2.13027 -0.00001 -0.00005 0.00003 -0.00002 2.13025 A9 2.01561 -0.00001 -0.00007 -0.00006 -0.00013 2.01548 A10 2.13718 -0.00003 0.00012 0.00003 0.00015 2.13732 A11 1.91333 0.00001 -0.00003 0.00008 0.00005 1.91338 A12 1.93375 -0.00000 0.00000 -0.00002 -0.00002 1.93373 A13 1.93427 -0.00000 0.00000 -0.00004 -0.00004 1.93423 A14 1.89310 -0.00000 0.00005 -0.00004 0.00000 1.89311 A15 1.89303 0.00000 0.00002 0.00001 0.00003 1.89306 A16 1.89538 0.00000 -0.00004 0.00002 -0.00002 1.89535 A17 3.17229 -0.00001 -0.00002 -0.00025 -0.00027 3.17202 A18 3.15575 0.00000 -0.00001 0.00010 0.00008 3.15583 A19 3.13537 0.00003 0.00055 0.00032 0.00087 3.13625 A20 3.14106 0.00001 0.00013 0.00011 0.00024 3.14131 D1 -3.02408 0.00001 0.00069 0.00003 0.00072 -3.02337 D2 -0.90529 0.00000 0.00065 -0.00001 0.00064 -0.90466 D3 1.15832 0.00000 0.00070 -0.00003 0.00067 1.15899 D4 -3.11439 -0.00000 -0.00006 0.00015 0.00009 -3.11430 D5 -1.02558 -0.00000 -0.00002 0.00014 0.00011 -1.02547 D6 1.07975 -0.00000 -0.00007 0.00012 0.00005 1.07979 D7 1.07123 0.00000 -0.00011 0.00026 0.00015 1.07137 D8 -3.12316 0.00000 -0.00007 0.00025 0.00018 -3.12298 D9 -1.01783 0.00000 -0.00012 0.00023 0.00011 -1.01772 D10 -1.05478 0.00000 -0.00009 0.00021 0.00012 -1.05466 D11 1.03403 0.00000 -0.00004 0.00019 0.00015 1.03417 D12 3.13936 -0.00000 -0.00010 0.00017 0.00008 3.13944 D13 -2.19911 -0.00647 -0.00000 0.00000 -0.00000 -2.19912 D14 0.95957 -0.00345 -0.00008 0.00018 0.00011 0.95968 D15 -3.12331 0.00323 -0.00008 0.00020 0.00012 -3.12319 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-3.435015D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4497 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5119 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3548 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2002 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4536 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1995 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.8109 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.4963 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.7236 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4373 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.428 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8574 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4413 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.0552 -DE/DX = 0.0 ! ! A9 A(2,3,11) 115.4861 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.4511 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.626 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.7956 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8257 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4667 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4628 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5972 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.7589 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.8111 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.6436 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.9696 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -173.2672 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -51.8694 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 66.3669 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -178.4413 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -58.7616 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.8649 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.3767 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -178.9436 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.3171 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.4343 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 59.2454 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.8719 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -126.0 -DE/DX = -0.0065 ! ! D14 D(1,2,3,11) 54.9792 -DE/DX = -0.0034 ! ! D15 D(2,3,4,11) -178.9525 -DE/DX = 0.0032 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02644404 RMS(Int)= 0.00901837 Iteration 2 RMS(Cart)= 0.00070397 RMS(Int)= 0.00901063 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00901063 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00901063 Iteration 1 RMS(Cart)= 0.00923755 RMS(Int)= 0.00313519 Iteration 2 RMS(Cart)= 0.00321872 RMS(Int)= 0.00347253 Iteration 3 RMS(Cart)= 0.00112018 RMS(Int)= 0.00372553 Iteration 4 RMS(Cart)= 0.00038970 RMS(Int)= 0.00382617 Iteration 5 RMS(Cart)= 0.00013556 RMS(Int)= 0.00386254 Iteration 6 RMS(Cart)= 0.00004715 RMS(Int)= 0.00387535 Iteration 7 RMS(Cart)= 0.00001640 RMS(Int)= 0.00387982 Iteration 8 RMS(Cart)= 0.00000570 RMS(Int)= 0.00388138 Iteration 9 RMS(Cart)= 0.00000198 RMS(Int)= 0.00388193 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00388211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715646 -0.051422 0.849298 2 8 0 0.295680 0.971947 1.027485 3 6 0 0.830766 1.142489 2.260496 4 8 0 0.748917 2.183754 2.851896 5 6 0 -1.019163 -0.149231 -0.628628 6 1 0 -1.800194 -0.894774 -0.794246 7 1 0 -1.368066 0.808774 -1.016577 8 1 0 -0.131396 -0.448628 -1.187947 9 1 0 -0.347105 -1.001354 1.245131 10 1 0 -1.598455 0.250237 1.419263 11 6 0 1.472020 -0.030116 2.832051 12 6 0 2.018558 -0.975876 3.327598 13 1 0 2.509069 -1.805799 3.777939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449764 0.000000 3 C 2.410040 1.354887 0.000000 4 O 3.339364 2.236599 1.200286 0.000000 5 C 1.511937 2.393441 3.665762 4.547853 0.000000 6 H 2.142131 3.346048 4.517061 5.410143 1.092370 7 H 2.155709 2.640619 3.960485 4.619228 1.090877 8 H 2.156267 2.666189 3.917801 4.901501 1.091149 9 H 1.093104 2.086735 2.648473 3.732007 2.165351 10 H 1.093256 2.064486 2.721194 3.361707 2.165413 11 C 2.952566 2.375787 1.453576 2.329054 4.265733 12 C 3.804269 3.471721 2.652740 3.438247 5.055968 13 H 4.696122 4.492211 3.716414 4.457827 5.883066 6 7 8 9 10 6 H 0.000000 7 H 1.771508 0.000000 8 H 1.771704 1.771943 0.000000 9 H 2.506369 3.071522 2.504377 0.000000 10 H 2.500274 2.509654 3.072168 1.778392 0.000000 11 C 4.960348 4.856106 4.348158 2.602083 3.391516 12 C 5.619524 5.790170 5.028960 3.151775 4.269412 13 H 6.348590 6.697429 5.785671 3.901279 5.163563 11 12 13 11 C 0.000000 12 C 1.199472 0.000000 13 H 2.263454 1.064039 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4178570 1.7809378 1.3359038 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.2108454049 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.20D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.008167 0.007727 -0.003564 Rot= 0.999968 -0.004792 0.000313 -0.006376 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.620335100 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0039 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 6 0.002991717 -0.002444499 -0.000635127 2 8 -0.000318872 0.004738019 -0.001713869 3 6 -0.011310254 -0.005111464 0.006100792 4 8 0.006815818 0.002188279 -0.002701305 5 6 0.000063325 -0.000048636 -0.000015350 6 1 -0.000012156 0.000003927 0.000015332 7 1 0.000006719 -0.000017792 0.000056968 8 1 -0.000033425 0.000004526 0.000028884 9 1 0.000148177 -0.000104699 0.000072162 10 1 0.000040616 0.000073075 0.000099275 11 6 0.001671741 0.000872418 -0.001306025 12 6 0.000046461 -0.000110521 -0.000019195 13 1 -0.000109868 -0.000042634 0.000017458 ------------------------------------------------------------------- Cartesian Forces: Max 0.011310254 RMS 0.002754878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007873714 RMS 0.001549033 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00177 0.00271 0.02446 0.03133 0.04122 Eigenvalues --- 0.04608 0.04781 0.04927 0.05334 0.06523 Eigenvalues --- 0.08162 0.10396 0.13845 0.13890 0.15116 Eigenvalues --- 0.16648 0.17890 0.19688 0.23919 0.25336 Eigenvalues --- 0.28789 0.31864 0.33794 0.34241 0.34600 Eigenvalues --- 0.34685 0.35113 0.35306 0.38053 0.46480 Eigenvalues --- 0.91718 1.060681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.74811244D-04 EMin= 1.77143929D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02255130 RMS(Int)= 0.00024829 Iteration 2 RMS(Cart)= 0.00038672 RMS(Int)= 0.00009334 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009334 Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000910 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73966 -0.00040 0.00000 -0.00019 -0.00019 2.73946 R2 2.85715 -0.00008 0.00000 -0.00032 -0.00032 2.85683 R3 2.06567 0.00017 0.00000 0.00076 0.00076 2.06643 R4 2.06595 0.00004 0.00000 0.00017 0.00017 2.06613 R5 2.56037 0.00049 0.00000 0.00377 0.00377 2.56413 R6 2.26821 0.00010 0.00000 -0.00093 -0.00093 2.26728 R7 2.74686 -0.00039 0.00000 -0.00109 -0.00109 2.74577 R8 2.06428 0.00000 0.00000 -0.00001 -0.00001 2.06427 R9 2.06146 -0.00004 0.00000 -0.00008 -0.00008 2.06138 R10 2.06197 -0.00004 0.00000 -0.00011 -0.00011 2.06186 R11 2.26667 0.00009 0.00000 0.00011 0.00011 2.26678 R12 2.01074 -0.00001 0.00000 -0.00004 -0.00004 2.01071 A1 1.88162 0.00018 0.00000 0.00106 0.00106 1.88268 A2 1.91106 -0.00012 0.00000 -0.00140 -0.00140 1.90966 A3 1.88016 -0.00013 0.00000 0.00043 0.00043 1.88058 A4 1.94490 -0.00001 0.00000 -0.00054 -0.00054 1.94436 A5 1.94482 0.00006 0.00000 0.00026 0.00026 1.94508 A6 1.89996 0.00001 0.00000 0.00018 0.00018 1.90014 A7 2.06712 -0.00162 0.00000 -0.01054 -0.01054 2.05658 A8 2.13017 0.00125 0.00000 0.00454 0.00418 2.13436 A9 2.01587 -0.00126 0.00000 -0.00654 -0.00689 2.00897 A10 2.13669 0.00018 0.00000 0.00339 0.00303 2.13972 A11 1.91334 -0.00001 0.00000 -0.00004 -0.00004 1.91331 A12 1.93374 -0.00006 0.00000 -0.00044 -0.00044 1.93329 A13 1.93423 0.00001 0.00000 0.00009 0.00009 1.93432 A14 1.89312 0.00003 0.00000 0.00005 0.00005 1.89317 A15 1.89308 0.00001 0.00000 0.00016 0.00016 1.89324 A16 1.89536 0.00003 0.00000 0.00020 0.00020 1.89555 A17 3.17202 -0.00037 0.00000 -0.00630 -0.00630 3.16571 A18 3.15583 -0.00011 0.00000 -0.00008 -0.00008 3.15575 A19 3.13624 0.00026 0.00000 0.00037 0.00037 3.13662 A20 3.14131 0.00012 0.00000 -0.00056 -0.00056 3.14074 D1 -3.02336 -0.00000 0.00000 -0.00341 -0.00341 -3.02678 D2 -0.90466 0.00003 0.00000 -0.00425 -0.00425 -0.90891 D3 1.15900 -0.00010 0.00000 -0.00456 -0.00456 1.15444 D4 -3.11430 0.00001 0.00000 -0.00065 -0.00065 -3.11495 D5 -1.02547 -0.00001 0.00000 -0.00089 -0.00089 -1.02636 D6 1.07979 -0.00001 0.00000 -0.00088 -0.00088 1.07892 D7 1.07138 0.00004 0.00000 0.00071 0.00071 1.07209 D8 -3.12298 0.00002 0.00000 0.00047 0.00047 -3.12251 D9 -1.01771 0.00003 0.00000 0.00048 0.00048 -1.01723 D10 -1.05466 -0.00001 0.00000 0.00067 0.00067 -1.05399 D11 1.03417 -0.00003 0.00000 0.00043 0.00043 1.03460 D12 3.13944 -0.00002 0.00000 0.00044 0.00044 3.13988 D13 -2.09440 -0.00787 0.00000 0.00000 0.00000 -2.09439 D14 1.01555 -0.00191 0.00000 0.04885 0.04871 1.06426 D15 3.10776 0.00636 0.00000 0.05206 0.05218 -3.12325 Item Value Threshold Converged? Maximum Force 0.002430 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.052857 0.001800 NO RMS Displacement 0.022522 0.001200 NO Predicted change in Energy=-1.390295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725004 -0.042637 0.851344 2 8 0 0.299598 0.967137 1.030404 3 6 0 0.811213 1.136710 2.275643 4 8 0 0.737618 2.180824 2.862085 5 6 0 -1.012647 -0.154312 -0.628601 6 1 0 -1.802542 -0.890430 -0.794290 7 1 0 -1.343093 0.803885 -1.031819 8 1 0 -0.122944 -0.473230 -1.173759 9 1 0 -0.374307 -0.993258 1.262554 10 1 0 -1.609982 0.278207 1.407473 11 6 0 1.472156 -0.030230 2.834765 12 6 0 2.031539 -0.976234 3.315429 13 1 0 2.533382 -1.806432 3.752534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449661 0.000000 3 C 2.404049 1.356880 0.000000 4 O 3.335585 2.240525 1.199793 0.000000 5 C 1.511769 2.394146 3.664401 4.549855 0.000000 6 H 2.141951 3.346500 4.512815 5.408705 1.092363 7 H 2.155212 2.641562 3.961201 4.624695 1.090835 8 H 2.156137 2.666746 3.919557 4.906384 1.091090 9 H 1.093509 2.085951 2.639806 3.724202 2.165127 10 H 1.093348 2.064777 2.711629 3.353666 2.165521 11 C 2.960004 2.371782 1.453002 2.330033 4.264334 12 C 3.813377 3.463761 2.652335 3.441913 5.049553 13 H 4.705843 4.482462 3.716068 4.462721 5.873514 6 7 8 9 10 6 H 0.000000 7 H 1.771501 0.000000 8 H 1.771751 1.771986 0.000000 9 H 2.506199 3.071224 2.503844 0.000000 10 H 2.500111 2.509525 3.072247 1.778910 0.000000 11 C 4.963228 4.855084 4.336917 2.609348 3.410553 12 C 5.621150 5.784075 5.004759 3.162701 4.298208 13 H 6.349245 6.688112 5.753421 3.913555 5.197355 11 12 13 11 C 0.000000 12 C 1.199529 0.000000 13 H 2.263492 1.064020 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4103364 1.7815001 1.3367378 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.1978238935 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.19D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000235 0.005540 0.001818 Rot= 0.999996 -0.001791 0.000070 -0.002132 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) = -344.620473751 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0039 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 6 0.002723522 -0.002610937 -0.000751905 2 8 -0.002030927 0.004583805 0.000200207 3 6 -0.004958007 -0.003336359 0.002631648 4 8 0.004280293 0.001419138 -0.001979516 5 6 -0.000012612 -0.000024016 -0.000005737 6 1 -0.000003498 0.000004717 -0.000016231 7 1 -0.000006030 0.000004615 0.000001481 8 1 -0.000002032 -0.000000907 0.000008107 9 1 0.000017072 -0.000005880 0.000012322 10 1 0.000005098 -0.000016498 -0.000011034 11 6 -0.000002727 -0.000009439 -0.000092498 12 6 -0.000008435 -0.000006174 0.000002137 13 1 -0.000001718 -0.000002063 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.004958007 RMS 0.001655441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006139563 RMS 0.001110269 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 41 out of 61 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= -1.39D-04 DEPred=-1.39D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 7.5944D-01 2.2037D-01 Trust test= 9.97D-01 RLast= 7.35D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00271 0.02448 0.03139 0.04122 Eigenvalues --- 0.04609 0.04781 0.04949 0.05334 0.06525 Eigenvalues --- 0.08160 0.10397 0.13845 0.13892 0.15117 Eigenvalues --- 0.16650 0.17887 0.19665 0.23914 0.25303 Eigenvalues --- 0.28777 0.31867 0.33790 0.34242 0.34599 Eigenvalues --- 0.34685 0.35107 0.35276 0.38053 0.46463 Eigenvalues --- 0.91718 1.060681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.10187700D-07 EMin= 1.77094985D-03 Quartic linear search produced a step of 0.00783. Iteration 1 RMS(Cart)= 0.00108141 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73946 0.00002 -0.00000 0.00005 0.00005 2.73951 R2 2.85683 0.00002 -0.00000 0.00006 0.00005 2.85688 R3 2.06643 0.00002 0.00001 0.00004 0.00005 2.06648 R4 2.06613 -0.00001 0.00000 -0.00005 -0.00005 2.06608 R5 2.56413 0.00001 0.00003 0.00020 0.00023 2.56436 R6 2.26728 0.00000 -0.00001 -0.00006 -0.00007 2.26721 R7 2.74577 -0.00003 -0.00001 -0.00007 -0.00008 2.74570 R8 2.06427 0.00000 -0.00000 -0.00001 -0.00001 2.06426 R9 2.06138 0.00001 -0.00000 0.00002 0.00002 2.06140 R10 2.06186 -0.00001 -0.00000 -0.00001 -0.00001 2.06185 R11 2.26678 0.00000 0.00000 0.00000 0.00000 2.26678 R12 2.01071 0.00000 -0.00000 0.00000 0.00000 2.01071 A1 1.88268 0.00003 0.00001 0.00006 0.00007 1.88275 A2 1.90966 -0.00002 -0.00001 -0.00018 -0.00019 1.90948 A3 1.88058 0.00000 0.00000 0.00020 0.00020 1.88078 A4 1.94436 0.00001 -0.00000 0.00001 0.00001 1.94437 A5 1.94508 -0.00001 0.00000 -0.00006 -0.00006 1.94503 A6 1.90014 0.00000 0.00000 -0.00003 -0.00003 1.90010 A7 2.05658 -0.00005 -0.00008 -0.00012 -0.00020 2.05638 A8 2.13436 0.00002 0.00003 0.00001 0.00004 2.13440 A9 2.00897 -0.00012 -0.00005 -0.00064 -0.00069 2.00828 A10 2.13972 0.00006 0.00002 0.00063 0.00065 2.14037 A11 1.91331 0.00003 -0.00000 0.00017 0.00017 1.91347 A12 1.93329 -0.00001 -0.00000 -0.00006 -0.00007 1.93323 A13 1.93432 -0.00001 0.00000 -0.00006 -0.00006 1.93426 A14 1.89317 -0.00001 0.00000 -0.00005 -0.00005 1.89312 A15 1.89324 -0.00001 0.00000 0.00001 0.00001 1.89325 A16 1.89555 0.00001 0.00000 0.00000 0.00000 1.89556 A17 3.16571 -0.00001 -0.00005 -0.00036 -0.00041 3.16530 A18 3.15575 -0.00000 -0.00000 -0.00003 -0.00003 3.15572 A19 3.13662 0.00002 0.00000 0.00091 0.00092 3.13754 A20 3.14074 0.00000 -0.00000 -0.00004 -0.00004 3.14070 D1 -3.02678 -0.00000 -0.00003 -0.00129 -0.00132 -3.02809 D2 -0.90891 0.00001 -0.00003 -0.00134 -0.00138 -0.91028 D3 1.15444 -0.00000 -0.00004 -0.00137 -0.00140 1.15304 D4 -3.11495 -0.00001 -0.00001 0.00003 0.00002 -3.11493 D5 -1.02636 -0.00001 -0.00001 0.00003 0.00002 -1.02634 D6 1.07892 -0.00001 -0.00001 -0.00006 -0.00006 1.07885 D7 1.07209 0.00000 0.00001 0.00020 0.00020 1.07229 D8 -3.12251 0.00000 0.00000 0.00020 0.00020 -3.12231 D9 -1.01723 -0.00000 0.00000 0.00011 0.00012 -1.01711 D10 -1.05399 0.00001 0.00001 0.00027 0.00028 -1.05371 D11 1.03460 0.00001 0.00000 0.00027 0.00028 1.03488 D12 3.13988 0.00000 0.00000 0.00019 0.00019 3.14007 D13 -2.09439 -0.00614 0.00000 0.00000 -0.00000 -2.09439 D14 1.06426 -0.00328 0.00038 -0.00032 0.00006 1.06433 D15 -3.12325 0.00307 0.00041 -0.00033 0.00008 -3.12317 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003383 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-1.253102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724153 -0.042975 0.851405 2 8 0 0.300230 0.967118 1.030148 3 6 0 0.811357 1.137339 2.275629 4 8 0 0.737396 2.181651 2.861598 5 6 0 -1.012794 -0.154322 -0.628400 6 1 0 -1.802544 -0.890625 -0.793931 7 1 0 -1.343841 0.803920 -1.031049 8 1 0 -0.123311 -0.472701 -1.174218 9 1 0 -0.372647 -0.993559 1.262072 10 1 0 -1.608940 0.277137 1.408213 11 6 0 1.472095 -0.029712 2.834654 12 6 0 2.030547 -0.976277 3.315298 13 1 0 2.531592 -1.806994 3.752339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449688 0.000000 3 C 2.404027 1.357000 0.000000 4 O 3.335560 2.240628 1.199757 0.000000 5 C 1.511798 2.394252 3.664601 4.549727 0.000000 6 H 2.142094 3.346660 4.513017 5.408610 1.092359 7 H 2.155197 2.641616 3.961081 4.624109 1.090847 8 H 2.156113 2.666776 3.920112 4.906547 1.091083 9 H 1.093533 2.085859 2.640055 3.724599 2.165176 10 H 1.093324 2.064930 2.711124 3.353325 2.165489 11 C 2.959216 2.371325 1.452960 2.330373 4.264146 12 C 3.811849 3.463047 2.652303 3.442469 5.048790 13 H 4.703941 4.481629 3.716043 4.463390 5.872382 6 7 8 9 10 6 H 0.000000 7 H 1.771473 0.000000 8 H 1.771751 1.771991 0.000000 9 H 2.506462 3.071246 2.503791 0.000000 10 H 2.500119 2.509537 3.072182 1.778889 0.000000 11 C 4.962969 4.854699 4.337351 2.608656 3.409057 12 C 5.620115 5.783280 5.004842 3.160914 4.295799 13 H 6.347680 6.687051 5.753244 3.911229 5.194471 11 12 13 11 C 0.000000 12 C 1.199530 0.000000 13 H 2.263495 1.064021 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4088207 1.7820988 1.3369102 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.2031009938 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.19D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000200 -0.000097 -0.000109 Rot= 1.000000 0.000081 0.000032 0.000043 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) = -344.620473861 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0039 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 6 0.002743086 -0.002650572 -0.000757324 2 8 -0.002080650 0.004629088 0.000214627 3 6 -0.004964089 -0.003387574 0.002490056 4 8 0.004292372 0.001397124 -0.001949623 5 6 0.000005662 0.000007368 -0.000000375 6 1 -0.000000743 -0.000000837 -0.000000614 7 1 -0.000002051 -0.000000835 0.000000199 8 1 -0.000001006 -0.000001583 0.000000324 9 1 -0.000003015 0.000000572 0.000000066 10 1 0.000000129 0.000003313 -0.000000576 11 6 0.000009933 0.000004559 0.000004479 12 6 -0.000001076 -0.000000475 -0.000000663 13 1 0.000001448 -0.000000149 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.004964089 RMS 0.001659650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006125604 RMS 0.001107512 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 41 out of 61 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= -1.10D-07 DEPred=-1.25D-07 R= 8.77D-01 Trust test= 8.77D-01 RLast= 2.84D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00190 0.00277 0.02451 0.03156 0.04115 Eigenvalues --- 0.04617 0.04787 0.04904 0.05343 0.06572 Eigenvalues --- 0.08169 0.10399 0.13843 0.13955 0.14971 Eigenvalues --- 0.16648 0.18324 0.19604 0.23977 0.25396 Eigenvalues --- 0.28760 0.31906 0.33797 0.34230 0.34600 Eigenvalues --- 0.34685 0.35099 0.35375 0.38051 0.46485 Eigenvalues --- 0.91720 1.060681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.20221984D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.42449 0.57551 Iteration 1 RMS(Cart)= 0.00089976 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73951 -0.00000 -0.00003 0.00002 -0.00001 2.73951 R2 2.85688 -0.00000 -0.00003 0.00003 0.00000 2.85689 R3 2.06648 -0.00000 -0.00003 0.00002 -0.00001 2.06647 R4 2.06608 0.00000 0.00003 -0.00002 0.00000 2.06608 R5 2.56436 0.00000 -0.00013 0.00013 0.00000 2.56436 R6 2.26721 -0.00000 0.00004 -0.00004 0.00000 2.26721 R7 2.74570 0.00000 0.00005 -0.00004 0.00001 2.74570 R8 2.06426 0.00000 0.00000 0.00000 0.00001 2.06426 R9 2.06140 -0.00000 -0.00001 0.00001 0.00000 2.06140 R10 2.06185 -0.00000 0.00001 -0.00001 -0.00000 2.06185 R11 2.26678 -0.00000 -0.00000 0.00000 -0.00000 2.26678 R12 2.01071 0.00000 -0.00000 0.00000 0.00000 2.01071 A1 1.88275 -0.00001 -0.00004 0.00005 0.00001 1.88276 A2 1.90948 0.00000 0.00011 -0.00008 0.00003 1.90951 A3 1.88078 -0.00000 -0.00012 0.00006 -0.00006 1.88073 A4 1.94437 0.00000 -0.00000 0.00002 0.00002 1.94438 A5 1.94503 0.00000 0.00003 -0.00004 -0.00001 1.94502 A6 1.90010 -0.00000 0.00002 -0.00001 0.00001 1.90012 A7 2.05638 -0.00000 0.00012 -0.00012 0.00000 2.05638 A8 2.13440 -0.00001 -0.00002 0.00003 0.00000 2.13440 A9 2.00828 0.00003 0.00040 -0.00037 0.00003 2.00831 A10 2.14037 -0.00006 -0.00037 0.00034 -0.00003 2.14034 A11 1.91347 -0.00000 -0.00010 0.00010 0.00001 1.91348 A12 1.93323 0.00000 0.00004 -0.00003 0.00001 1.93323 A13 1.93426 0.00000 0.00004 -0.00003 0.00000 1.93426 A14 1.89312 -0.00000 0.00003 -0.00005 -0.00002 1.89309 A15 1.89325 -0.00000 -0.00001 -0.00000 -0.00001 1.89324 A16 1.89556 0.00000 -0.00000 0.00002 0.00002 1.89558 A17 3.16530 -0.00000 0.00024 -0.00021 0.00002 3.16533 A18 3.15572 0.00000 0.00002 -0.00000 0.00002 3.15573 A19 3.13754 -0.00000 -0.00053 0.00038 -0.00015 3.13739 A20 3.14070 -0.00000 0.00003 -0.00010 -0.00007 3.14063 D1 -3.02809 0.00000 0.00076 0.00031 0.00107 -3.02703 D2 -0.91028 0.00000 0.00079 0.00032 0.00111 -0.90918 D3 1.15304 0.00000 0.00081 0.00030 0.00110 1.15415 D4 -3.11493 0.00000 -0.00001 0.00009 0.00008 -3.11486 D5 -1.02634 0.00000 -0.00001 0.00007 0.00006 -1.02629 D6 1.07885 0.00000 0.00004 0.00005 0.00008 1.07894 D7 1.07229 -0.00000 -0.00012 0.00014 0.00002 1.07232 D8 -3.12231 -0.00000 -0.00012 0.00012 0.00000 -3.12230 D9 -1.01711 0.00000 -0.00007 0.00010 0.00003 -1.01708 D10 -1.05371 -0.00000 -0.00016 0.00017 0.00001 -1.05370 D11 1.03488 -0.00000 -0.00016 0.00014 -0.00002 1.03486 D12 3.14007 -0.00000 -0.00011 0.00013 0.00001 3.14009 D13 -2.09439 -0.00613 0.00000 0.00000 -0.00000 -2.09440 D14 1.06433 -0.00327 -0.00004 0.00029 0.00026 1.06458 D15 -3.12317 0.00307 -0.00005 0.00033 0.00028 -3.12289 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001922 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-1.748946D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724681 -0.042555 0.851586 2 8 0 0.299789 0.967421 1.030456 3 6 0 0.811089 1.137291 2.275915 4 8 0 0.737276 2.181457 2.862161 5 6 0 -1.012442 -0.154591 -0.628339 6 1 0 -1.802292 -0.890765 -0.793984 7 1 0 -1.343002 0.803526 -1.031688 8 1 0 -0.122715 -0.473502 -1.173445 9 1 0 -0.373662 -0.993006 1.262971 10 1 0 -1.609730 0.278081 1.407679 11 6 0 1.472126 -0.029827 2.834457 12 6 0 2.030923 -0.976408 3.314668 13 1 0 2.532307 -1.807123 3.751322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449684 0.000000 3 C 2.404025 1.357000 0.000000 4 O 3.335560 2.240629 1.199757 0.000000 5 C 1.511799 2.394256 3.664548 4.549969 0.000000 6 H 2.142104 3.346668 4.512987 5.408822 1.092362 7 H 2.155202 2.641602 3.961281 4.624750 1.090847 8 H 2.156115 2.666824 3.919786 4.906578 1.091082 9 H 1.093530 2.085875 2.639669 3.724085 2.165186 10 H 1.093325 2.064885 2.711538 3.353624 2.165486 11 C 2.959375 2.371349 1.452963 2.330354 4.263754 12 C 3.812113 3.463079 2.652305 3.442441 5.048243 13 H 4.704269 4.481668 3.716045 4.463354 5.871758 6 7 8 9 10 6 H 0.000000 7 H 1.771460 0.000000 8 H 1.771745 1.772003 0.000000 9 H 2.506492 3.071255 2.503793 0.000000 10 H 2.500121 2.509532 3.072181 1.778895 0.000000 11 C 4.962722 4.854534 4.336317 2.608489 3.410035 12 C 5.619777 5.782935 5.003422 3.160975 4.297057 13 H 6.347304 6.686606 5.751610 3.911437 5.195885 11 12 13 11 C 0.000000 12 C 1.199530 0.000000 13 H 2.263495 1.064022 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4082473 1.7822077 1.3369488 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.2029073030 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.19D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000203 0.000418 0.000076 Rot= 1.000000 -0.000083 -0.000026 -0.000068 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) = -344.620473877 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0039 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 6 0.002736020 -0.002640886 -0.000762734 2 8 -0.002080926 0.004618012 0.000223974 3 6 -0.004936478 -0.003372467 0.002483752 4 8 0.004280083 0.001395655 -0.001946272 5 6 0.000000925 0.000000902 -0.000000370 6 1 -0.000000010 0.000000023 0.000000332 7 1 -0.000000073 0.000000014 0.000000568 8 1 -0.000000136 -0.000000100 -0.000000418 9 1 -0.000000100 -0.000000291 -0.000000670 10 1 0.000000614 -0.000000453 0.000001019 11 6 -0.000000077 0.000000109 0.000001433 12 6 -0.000000029 -0.000000349 -0.000000085 13 1 0.000000185 -0.000000170 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.004936478 RMS 0.001654168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006119060 RMS 0.001106317 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 41 out of 61 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= -1.62D-08 DEPred=-1.75D-08 R= 9.28D-01 Trust test= 9.28D-01 RLast= 1.95D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00220 0.00291 0.02449 0.03132 0.04095 Eigenvalues --- 0.04611 0.04743 0.04790 0.05340 0.06589 Eigenvalues --- 0.08168 0.10399 0.13840 0.13920 0.14979 Eigenvalues --- 0.16651 0.18210 0.19606 0.23914 0.25404 Eigenvalues --- 0.28738 0.31864 0.33799 0.34228 0.34599 Eigenvalues --- 0.34686 0.35097 0.35369 0.38052 0.46485 Eigenvalues --- 0.91721 1.060681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.76173934D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73813 0.24966 0.01221 Iteration 1 RMS(Cart)= 0.00021148 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73951 -0.00000 0.00000 0.00000 0.00000 2.73951 R2 2.85689 -0.00000 -0.00000 0.00000 -0.00000 2.85689 R3 2.06647 -0.00000 0.00000 -0.00000 0.00000 2.06647 R4 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R5 2.56436 -0.00000 -0.00000 -0.00000 -0.00000 2.56436 R6 2.26721 0.00000 0.00000 0.00000 0.00000 2.26721 R7 2.74570 0.00000 -0.00000 0.00000 0.00000 2.74570 R8 2.06426 -0.00000 -0.00000 0.00000 0.00000 2.06426 R9 2.06140 -0.00000 -0.00000 -0.00000 -0.00000 2.06140 R10 2.06185 0.00000 0.00000 -0.00000 0.00000 2.06185 R11 2.26678 -0.00000 -0.00000 0.00000 -0.00000 2.26678 R12 2.01071 -0.00000 -0.00000 0.00000 -0.00000 2.01071 A1 1.88276 -0.00000 -0.00000 -0.00001 -0.00001 1.88274 A2 1.90951 0.00000 -0.00001 0.00001 0.00000 1.90951 A3 1.88073 0.00000 0.00001 -0.00000 0.00001 1.88074 A4 1.94438 -0.00000 -0.00000 -0.00000 -0.00000 1.94438 A5 1.94502 0.00000 0.00000 0.00001 0.00001 1.94503 A6 1.90012 -0.00000 -0.00000 0.00000 -0.00000 1.90011 A7 2.05638 -0.00000 0.00000 -0.00001 -0.00001 2.05637 A8 2.13440 -0.00001 -0.00000 0.00000 0.00000 2.13440 A9 2.00831 0.00002 0.00000 0.00001 0.00001 2.00832 A10 2.14034 -0.00005 0.00000 -0.00001 -0.00001 2.14033 A11 1.91348 -0.00000 -0.00000 -0.00000 -0.00001 1.91348 A12 1.93323 -0.00000 -0.00000 0.00000 -0.00000 1.93323 A13 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A14 1.89309 0.00000 0.00001 -0.00000 0.00000 1.89310 A15 1.89324 -0.00000 0.00000 -0.00001 -0.00000 1.89324 A16 1.89558 0.00000 -0.00001 0.00001 0.00000 1.89558 A17 3.16533 -0.00000 -0.00000 -0.00001 -0.00001 3.16531 A18 3.15573 -0.00000 -0.00000 0.00001 0.00000 3.15574 A19 3.13739 -0.00000 0.00003 -0.00002 0.00001 3.13740 A20 3.14063 -0.00000 0.00002 -0.00002 0.00000 3.14063 D1 -3.02703 -0.00000 -0.00026 -0.00001 -0.00027 -3.02730 D2 -0.90918 -0.00000 -0.00027 -0.00001 -0.00028 -0.90946 D3 1.15415 -0.00000 -0.00027 -0.00001 -0.00028 1.15386 D4 -3.11486 -0.00000 -0.00002 -0.00001 -0.00003 -3.11488 D5 -1.02629 -0.00000 -0.00001 -0.00001 -0.00003 -1.02632 D6 1.07894 0.00000 -0.00002 -0.00000 -0.00002 1.07891 D7 1.07232 0.00000 -0.00001 -0.00001 -0.00002 1.07230 D8 -3.12230 -0.00000 -0.00000 -0.00001 -0.00002 -3.12232 D9 -1.01708 0.00000 -0.00001 -0.00000 -0.00001 -1.01709 D10 -1.05370 -0.00000 -0.00000 -0.00001 -0.00002 -1.05372 D11 1.03486 -0.00000 0.00000 -0.00002 -0.00002 1.03484 D12 3.14009 0.00000 -0.00001 -0.00001 -0.00001 3.14007 D13 -2.09440 -0.00612 0.00000 0.00000 -0.00000 -2.09440 D14 1.06458 -0.00328 -0.00007 0.00005 -0.00002 1.06456 D15 -3.12289 0.00305 -0.00007 0.00006 -0.00002 -3.12291 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-4.053489D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4497 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5118 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.357 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1998 -DE/DX = 0.0 ! ! R7 R(3,11) 1.453 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1995 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.8741 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.4067 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.7576 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4048 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4415 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8686 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8219 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.2922 -DE/DX = 0.0 ! ! A9 A(2,3,11) 115.0676 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.6323 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6344 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.766 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8249 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4663 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4747 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6085 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.3598 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.8102 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.7591 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.9448 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -173.4358 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -52.092 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 66.1276 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -178.4681 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -58.802 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.8185 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.4392 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -178.8948 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.2742 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.3728 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 59.2933 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.9138 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -120.0 -DE/DX = -0.0061 ! ! D14 D(1,2,3,11) 60.9961 -DE/DX = -0.0033 ! ! D15 D(2,3,4,11) -178.9285 -DE/DX = 0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02662047 RMS(Int)= 0.00903278 Iteration 2 RMS(Cart)= 0.00068724 RMS(Int)= 0.00902519 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00902519 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00902519 Iteration 1 RMS(Cart)= 0.00933024 RMS(Int)= 0.00315033 Iteration 2 RMS(Cart)= 0.00326163 RMS(Int)= 0.00348978 Iteration 3 RMS(Cart)= 0.00113880 RMS(Int)= 0.00374526 Iteration 4 RMS(Cart)= 0.00039746 RMS(Int)= 0.00384724 Iteration 5 RMS(Cart)= 0.00013870 RMS(Int)= 0.00388423 Iteration 6 RMS(Cart)= 0.00004840 RMS(Int)= 0.00389729 Iteration 7 RMS(Cart)= 0.00001689 RMS(Int)= 0.00390187 Iteration 8 RMS(Cart)= 0.00000589 RMS(Int)= 0.00390348 Iteration 9 RMS(Cart)= 0.00000206 RMS(Int)= 0.00390403 Iteration 10 RMS(Cart)= 0.00000072 RMS(Int)= 0.00390423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739741 -0.029575 0.849486 2 8 0 0.314743 0.949318 1.027053 3 6 0 0.814175 1.122510 2.276864 4 8 0 0.674053 2.146187 2.886935 5 6 0 -1.010912 -0.155737 -0.632443 6 1 0 -1.822115 -0.868435 -0.797747 7 1 0 -1.304481 0.806111 -1.055191 8 1 0 -0.124740 -0.512033 -1.159998 9 1 0 -0.425600 -0.984306 1.280436 10 1 0 -1.621321 0.328481 1.388069 11 6 0 1.493488 -0.034428 2.834679 12 6 0 2.066763 -0.972489 3.314561 13 1 0 2.580675 -1.795606 3.751055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449724 0.000000 3 C 2.404030 1.357002 0.000000 4 O 3.299083 2.240705 1.199890 0.000000 5 C 1.511808 2.394251 3.664550 4.530340 0.000000 6 H 2.142101 3.346683 4.512995 5.375470 1.092389 7 H 2.155249 2.641616 3.961238 4.609854 1.090894 8 H 2.156158 2.666812 3.919861 4.907328 1.091129 9 H 1.093578 2.085956 2.639808 3.686470 2.165230 10 H 1.093371 2.064974 2.711472 3.289285 2.165534 11 C 2.988030 2.371646 1.452972 2.330083 4.278746 12 C 3.852550 3.463467 2.652322 3.442186 5.071292 13 H 4.750066 4.482102 3.716068 4.463143 5.899467 6 7 8 9 10 6 H 0.000000 7 H 1.771532 0.000000 8 H 1.771816 1.772082 0.000000 9 H 2.506496 3.071347 2.503852 0.000000 10 H 2.500144 2.509589 3.072274 1.778973 0.000000 11 C 4.988317 4.864794 4.336382 2.645910 3.453465 12 C 5.660854 5.798571 5.003636 3.217091 4.359571 13 H 6.398109 6.705473 5.751979 3.974903 5.268038 11 12 13 11 C 0.000000 12 C 1.199537 0.000000 13 H 2.263508 1.064028 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4410675 1.7689413 1.3369945 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.1223971641 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.16D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.008499 0.006023 -0.003475 Rot= 0.999969 -0.004741 0.000390 -0.006310 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.619396004 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0039 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 6 0.002513070 -0.002273553 -0.000355622 2 8 0.000280882 0.004618883 -0.001887379 3 6 -0.011014414 -0.005555799 0.005596216 4 8 0.006379902 0.002430449 -0.002322369 5 6 0.000080018 -0.000036740 -0.000012382 6 1 -0.000009095 0.000003888 0.000022169 7 1 0.000004311 -0.000016073 0.000053383 8 1 -0.000034322 0.000010857 0.000022098 9 1 0.000157397 -0.000081957 0.000062037 10 1 0.000029340 0.000027687 0.000095966 11 6 0.001673599 0.001018320 -0.001285653 12 6 0.000051309 -0.000097884 -0.000003542 13 1 -0.000111997 -0.000048078 0.000015078 ------------------------------------------------------------------- Cartesian Forces: Max 0.011014414 RMS 0.002668282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007246138 RMS 0.001445543 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00220 0.00291 0.02449 0.03132 0.04095 Eigenvalues --- 0.04611 0.04746 0.04790 0.05341 0.06589 Eigenvalues --- 0.08167 0.10399 0.13840 0.13921 0.14976 Eigenvalues --- 0.16650 0.18196 0.19593 0.23914 0.25399 Eigenvalues --- 0.28737 0.31864 0.33799 0.34228 0.34599 Eigenvalues --- 0.34686 0.35097 0.35369 0.38052 0.46498 Eigenvalues --- 0.91720 1.060681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.96975032D-04 EMin= 2.19722977D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01469315 RMS(Int)= 0.00023084 Iteration 2 RMS(Cart)= 0.00041262 RMS(Int)= 0.00010345 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010345 Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000810 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73958 -0.00038 0.00000 0.00025 0.00025 2.73983 R2 2.85690 -0.00009 0.00000 -0.00024 -0.00024 2.85667 R3 2.06656 0.00014 0.00000 0.00077 0.00077 2.06733 R4 2.06617 0.00003 0.00000 -0.00001 -0.00001 2.06617 R5 2.56436 0.00044 0.00000 0.00371 0.00371 2.56807 R6 2.26746 0.00015 0.00000 -0.00076 -0.00076 2.26670 R7 2.74572 -0.00043 0.00000 -0.00132 -0.00132 2.74440 R8 2.06432 0.00000 0.00000 0.00008 0.00008 2.06440 R9 2.06149 -0.00004 0.00000 -0.00018 -0.00018 2.06131 R10 2.06193 -0.00004 0.00000 -0.00013 -0.00013 2.06180 R11 2.26680 0.00009 0.00000 0.00012 0.00012 2.26691 R12 2.01072 -0.00001 0.00000 -0.00004 -0.00004 2.01068 A1 1.88271 0.00012 0.00000 -0.00041 -0.00041 1.88230 A2 1.90952 -0.00013 0.00000 -0.00147 -0.00147 1.90805 A3 1.88075 -0.00008 0.00000 0.00150 0.00150 1.88225 A4 1.94438 0.00001 0.00000 -0.00075 -0.00075 1.94363 A5 1.94503 0.00006 0.00000 0.00103 0.00103 1.94606 A6 1.90012 0.00000 0.00000 0.00011 0.00011 1.90023 A7 2.05634 -0.00159 0.00000 -0.01247 -0.01247 2.04387 A8 2.13434 0.00120 0.00000 0.00486 0.00446 2.13879 A9 2.00869 -0.00119 0.00000 -0.00594 -0.00634 2.00235 A10 2.13972 0.00015 0.00000 0.00254 0.00214 2.14185 A11 1.91344 -0.00002 0.00000 -0.00014 -0.00014 1.91329 A12 1.93324 -0.00006 0.00000 -0.00046 -0.00046 1.93278 A13 1.93426 0.00002 0.00000 0.00016 0.00016 1.93442 A14 1.89311 0.00003 0.00000 -0.00008 -0.00008 1.89303 A15 1.89326 0.00001 0.00000 -0.00022 -0.00022 1.89304 A16 1.89558 0.00003 0.00000 0.00076 0.00076 1.89634 A17 3.16531 -0.00033 0.00000 -0.00758 -0.00758 3.15773 A18 3.15574 -0.00011 0.00000 0.00022 0.00022 3.15596 A19 3.13740 0.00029 0.00000 0.00188 0.00188 3.13928 A20 3.14063 0.00012 0.00000 -0.00114 -0.00114 3.13949 D1 -3.02729 -0.00002 0.00000 -0.02106 -0.02106 -3.04835 D2 -0.90947 -0.00000 0.00000 -0.02308 -0.02308 -0.93255 D3 1.15388 -0.00011 0.00000 -0.02290 -0.02290 1.13098 D4 -3.11488 -0.00002 0.00000 -0.00330 -0.00330 -3.11818 D5 -1.02632 -0.00003 0.00000 -0.00378 -0.00378 -1.03010 D6 1.07891 -0.00003 0.00000 -0.00303 -0.00303 1.07589 D7 1.07230 0.00005 0.00000 -0.00078 -0.00078 1.07152 D8 -3.12232 0.00003 0.00000 -0.00126 -0.00126 -3.12358 D9 -1.01709 0.00004 0.00000 -0.00051 -0.00051 -1.01760 D10 -1.05372 -0.00000 0.00000 -0.00113 -0.00112 -1.05485 D11 1.03484 -0.00002 0.00000 -0.00161 -0.00161 1.03323 D12 3.14007 -0.00001 0.00000 -0.00086 -0.00086 3.13922 D13 -1.98968 -0.00725 0.00000 0.00000 0.00000 -1.98967 D14 1.12072 -0.00157 0.00000 0.05161 0.05149 1.17221 D15 3.10805 0.00608 0.00000 0.05533 0.05544 -3.11969 Item Value Threshold Converged? Maximum Force 0.002469 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.039444 0.001800 NO RMS Displacement 0.014841 0.001200 NO Predicted change in Energy=-1.503643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743068 -0.027580 0.847914 2 8 0 0.326379 0.935174 1.025305 3 6 0 0.796630 1.112615 2.287907 4 8 0 0.664233 2.143390 2.886861 5 6 0 -1.010402 -0.155219 -0.634458 6 1 0 -1.830083 -0.858102 -0.800251 7 1 0 -1.290518 0.808910 -1.060874 8 1 0 -0.127164 -0.524788 -1.157641 9 1 0 -0.443443 -0.985677 1.282745 10 1 0 -1.621027 0.344527 1.382871 11 6 0 1.494025 -0.033894 2.843115 12 6 0 2.077875 -0.969404 3.315322 13 1 0 2.601548 -1.789952 3.744942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449855 0.000000 3 C 2.396726 1.358965 0.000000 4 O 3.294072 2.244844 1.199488 0.000000 5 C 1.511683 2.393899 3.662374 4.526333 0.000000 6 H 2.141919 3.346464 4.507778 5.368926 1.092433 7 H 2.154737 2.642431 3.957620 4.602880 1.090798 8 H 2.156109 2.665041 3.925084 4.909529 1.091060 9 H 1.093985 2.085322 2.636467 3.686624 2.164895 10 H 1.093368 2.066181 2.693346 3.274188 2.166154 11 C 2.997574 2.367894 1.452274 2.330458 4.287235 12 C 3.864305 3.455334 2.651787 3.445497 5.079480 13 H 4.762896 4.472039 3.715586 4.467737 5.907426 6 7 8 9 10 6 H 0.000000 7 H 1.771435 0.000000 8 H 1.771654 1.772429 0.000000 9 H 2.505577 3.070933 2.503585 0.000000 10 H 2.501208 2.509338 3.072708 1.779373 0.000000 11 C 5.000313 4.868791 4.344569 2.663537 3.461078 12 C 5.676483 5.801686 5.006724 3.238623 4.375232 13 H 6.416111 6.708065 5.751681 3.997655 5.288243 11 12 13 11 C 0.000000 12 C 1.199600 0.000000 13 H 2.263546 1.064005 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4526706 1.7647776 1.3364425 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.0915063614 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.15D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003788 -0.003547 0.001024 Rot= 0.999999 -0.000504 0.000500 -0.001138 Ang= -0.15 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) = -344.619535259 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0039 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 6 0.002427904 -0.002457997 -0.000722198 2 8 -0.001769704 0.004227902 0.000238683 3 6 -0.003965205 -0.003074520 0.002352540 4 8 0.003611641 0.001452178 -0.001704474 5 6 -0.000204918 -0.000132296 0.000043667 6 1 0.000009480 0.000016713 -0.000012577 7 1 0.000033339 0.000025582 -0.000029551 8 1 0.000016814 0.000045310 0.000020313 9 1 0.000036699 0.000023643 0.000036246 10 1 -0.000058463 0.000002057 -0.000061187 11 6 -0.000148664 -0.000149850 -0.000201092 12 6 0.000017657 0.000021539 0.000029075 13 1 -0.000006581 -0.000000261 0.000010555 ------------------------------------------------------------------- Cartesian Forces: Max 0.004227902 RMS 0.001454035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005369411 RMS 0.000975296 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 42 out of 61 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= -1.39D-04 DEPred=-1.50D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 7.5944D-01 2.6108D-01 Trust test= 9.26D-01 RLast= 8.70D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00292 0.02450 0.03150 0.04124 Eigenvalues --- 0.04605 0.04777 0.04950 0.05342 0.06592 Eigenvalues --- 0.08172 0.10400 0.13842 0.13930 0.14977 Eigenvalues --- 0.16656 0.18239 0.19629 0.23901 0.25393 Eigenvalues --- 0.28779 0.31943 0.33800 0.34229 0.34597 Eigenvalues --- 0.34693 0.35106 0.35325 0.38052 0.46515 Eigenvalues --- 0.91716 1.060681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.41074089D-06 EMin= 2.21805771D-03 Quartic linear search produced a step of -0.05928. Iteration 1 RMS(Cart)= 0.00759659 RMS(Int)= 0.00001835 Iteration 2 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000596 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73983 0.00007 -0.00001 -0.00031 -0.00032 2.73950 R2 2.85667 0.00001 0.00001 -0.00001 0.00000 2.85667 R3 2.06733 0.00000 -0.00005 0.00006 0.00001 2.06734 R4 2.06617 0.00002 0.00000 0.00010 0.00010 2.06627 R5 2.56807 0.00005 -0.00022 0.00051 0.00029 2.56836 R6 2.26670 -0.00000 0.00005 -0.00018 -0.00013 2.26657 R7 2.74440 -0.00003 0.00008 -0.00016 -0.00008 2.74432 R8 2.06440 -0.00002 -0.00000 -0.00010 -0.00011 2.06429 R9 2.06131 0.00003 0.00001 0.00010 0.00011 2.06142 R10 2.06180 -0.00001 0.00001 0.00000 0.00001 2.06181 R11 2.26691 0.00000 -0.00001 0.00001 0.00000 2.26692 R12 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A1 1.88230 0.00021 0.00002 0.00123 0.00125 1.88355 A2 1.90805 -0.00011 0.00009 -0.00048 -0.00039 1.90766 A3 1.88225 -0.00002 -0.00009 -0.00014 -0.00023 1.88202 A4 1.94363 0.00001 0.00004 0.00017 0.00022 1.94385 A5 1.94606 -0.00013 -0.00006 -0.00079 -0.00085 1.94521 A6 1.90023 0.00004 -0.00001 -0.00000 -0.00001 1.90022 A7 2.04387 0.00028 0.00074 0.00113 0.00187 2.04574 A8 2.13879 -0.00010 -0.00026 -0.00016 -0.00040 2.13840 A9 2.00235 -0.00019 0.00038 -0.00147 -0.00107 2.00128 A10 2.14185 0.00025 -0.00013 0.00161 0.00151 2.14336 A11 1.91329 0.00004 0.00001 0.00033 0.00034 1.91363 A12 1.93278 0.00001 0.00003 -0.00009 -0.00006 1.93271 A13 1.93442 -0.00005 -0.00001 -0.00019 -0.00020 1.93421 A14 1.89303 -0.00001 0.00000 0.00016 0.00017 1.89319 A15 1.89304 0.00002 0.00001 0.00029 0.00031 1.89334 A16 1.89634 -0.00002 -0.00004 -0.00050 -0.00054 1.89580 A17 3.15773 0.00012 0.00045 0.00120 0.00165 3.15938 A18 3.15596 0.00001 -0.00001 -0.00067 -0.00068 3.15527 A19 3.13928 0.00003 -0.00011 0.00105 0.00093 3.14021 A20 3.13949 0.00001 0.00007 -0.00001 0.00005 3.13954 D1 -3.04835 -0.00002 0.00125 0.00981 0.01106 -3.03729 D2 -0.93255 0.00005 0.00137 0.01048 0.01185 -0.92070 D3 1.13098 0.00003 0.00136 0.01014 0.01150 1.14247 D4 -3.11818 -0.00001 0.00020 0.00137 0.00156 -3.11662 D5 -1.03010 0.00001 0.00022 0.00172 0.00195 -1.02815 D6 1.07589 -0.00003 0.00018 0.00091 0.00109 1.07697 D7 1.07152 -0.00001 0.00005 0.00106 0.00111 1.07263 D8 -3.12358 0.00001 0.00007 0.00142 0.00150 -3.12209 D9 -1.01760 -0.00003 0.00003 0.00061 0.00064 -1.01696 D10 -1.05485 0.00002 0.00007 0.00150 0.00156 -1.05329 D11 1.03323 0.00005 0.00010 0.00185 0.00195 1.03518 D12 3.13922 0.00000 0.00005 0.00104 0.00109 3.14031 D13 -1.98967 -0.00537 -0.00000 0.00000 -0.00000 -1.98968 D14 1.17221 -0.00302 -0.00305 0.00060 -0.00244 1.16976 D15 -3.11969 0.00255 -0.00329 0.00069 -0.00261 -3.12230 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.018712 0.001800 NO RMS Displacement 0.007599 0.001200 NO Predicted change in Energy=-1.654849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746473 -0.023753 0.849517 2 8 0 0.321629 0.939876 1.028848 3 6 0 0.795979 1.114301 2.290500 4 8 0 0.663448 2.143065 2.892732 5 6 0 -1.007387 -0.158305 -0.633388 6 1 0 -1.827076 -0.860956 -0.799751 7 1 0 -1.284109 0.804214 -1.065769 8 1 0 -0.122011 -0.530995 -1.150720 9 1 0 -0.448797 -0.979727 1.290336 10 1 0 -1.627366 0.350530 1.378204 11 6 0 1.494475 -0.034448 2.839551 12 6 0 2.079232 -0.970953 3.308658 13 1 0 2.603441 -1.792850 3.735040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449683 0.000000 3 C 2.398073 1.359116 0.000000 4 O 3.295103 2.244675 1.199418 0.000000 5 C 1.511684 2.394852 3.663438 4.530068 0.000000 6 H 2.142125 3.347193 4.509069 5.372269 1.092376 7 H 2.154740 2.642767 3.960740 4.610339 1.090858 8 H 2.155968 2.666608 3.923226 4.910911 1.091065 9 H 1.093992 2.084900 2.633391 3.681927 2.165056 10 H 1.093422 2.065905 2.699673 3.279452 2.165592 11 C 2.997032 2.367176 1.452232 2.331308 4.282051 12 C 3.863828 3.455137 2.651729 3.445946 5.072213 13 H 4.762129 4.471905 3.715527 4.468163 5.898557 6 7 8 9 10 6 H 0.000000 7 H 1.771544 0.000000 8 H 1.771808 1.772138 0.000000 9 H 2.506436 3.071062 2.503379 0.000000 10 H 2.500214 2.509314 3.072237 1.779418 0.000000 11 C 4.996032 4.865739 4.333804 2.658933 3.468377 12 C 5.670130 5.796455 4.992503 3.234908 4.383131 13 H 6.407983 6.701161 5.735069 3.994234 5.296082 11 12 13 11 C 0.000000 12 C 1.199601 0.000000 13 H 2.263555 1.064007 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4421122 1.7670684 1.3368572 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.0900324801 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.15D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.002056 0.004970 0.000757 Rot= 1.000000 -0.000742 -0.000266 -0.000578 Ang= -0.11 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) = -344.619536740 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0039 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 6 0.002310778 -0.002493054 -0.000509993 2 8 -0.001636477 0.004395422 0.000006353 3 6 -0.004518800 -0.003370200 0.002135754 4 8 0.003827788 0.001447341 -0.001635510 5 6 0.000025106 0.000003200 -0.000000657 6 1 -0.000002710 0.000003094 0.000010498 7 1 -0.000002282 -0.000000492 -0.000004575 8 1 -0.000000500 0.000006917 -0.000006298 9 1 -0.000005964 -0.000001995 -0.000007985 10 1 0.000001519 -0.000006943 0.000005935 11 6 0.000001306 0.000013608 0.000014105 12 6 0.000004338 0.000004814 -0.000011106 13 1 -0.000004102 -0.000001711 0.000003478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004518800 RMS 0.001515522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005469980 RMS 0.000989832 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 42 out of 61 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= -1.48D-06 DEPred=-1.65D-06 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 7.5944D-01 6.2993D-02 Trust test= 8.95D-01 RLast= 2.10D-02 DXMaxT set to 4.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00239 0.00305 0.02453 0.03122 0.04127 Eigenvalues --- 0.04612 0.04777 0.04872 0.05336 0.06588 Eigenvalues --- 0.08173 0.10393 0.13819 0.13927 0.15002 Eigenvalues --- 0.16639 0.18284 0.19634 0.24176 0.25417 Eigenvalues --- 0.28691 0.31931 0.33801 0.34231 0.34594 Eigenvalues --- 0.34690 0.35114 0.35320 0.38052 0.46562 Eigenvalues --- 0.91730 1.060701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.59628629D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72075 0.27925 Iteration 1 RMS(Cart)= 0.00253273 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73950 0.00000 0.00009 -0.00003 0.00006 2.73956 R2 2.85667 -0.00000 -0.00000 -0.00001 -0.00001 2.85666 R3 2.06734 -0.00000 -0.00000 0.00000 -0.00000 2.06734 R4 2.06627 -0.00000 -0.00003 0.00002 -0.00001 2.06626 R5 2.56836 -0.00001 -0.00008 0.00004 -0.00004 2.56832 R6 2.26657 -0.00000 0.00004 -0.00003 0.00001 2.26658 R7 2.74432 -0.00001 0.00002 -0.00006 -0.00003 2.74429 R8 2.06429 -0.00000 0.00003 -0.00003 -0.00000 2.06429 R9 2.06142 0.00000 -0.00003 0.00003 -0.00000 2.06142 R10 2.06181 0.00000 -0.00000 0.00000 -0.00000 2.06181 R11 2.26692 -0.00001 -0.00000 -0.00000 -0.00000 2.26691 R12 2.01068 0.00000 -0.00000 0.00000 0.00000 2.01068 A1 1.88355 -0.00003 -0.00035 0.00015 -0.00020 1.88335 A2 1.90766 0.00001 0.00011 -0.00007 0.00004 1.90770 A3 1.88202 0.00001 0.00006 0.00010 0.00016 1.88218 A4 1.94385 0.00000 -0.00006 0.00004 -0.00003 1.94382 A5 1.94521 0.00001 0.00024 -0.00019 0.00005 1.94526 A6 1.90022 -0.00000 0.00000 -0.00002 -0.00002 1.90021 A7 2.04574 -0.00001 -0.00052 0.00040 -0.00012 2.04562 A8 2.13840 -0.00001 0.00011 -0.00013 -0.00002 2.13838 A9 2.00128 0.00003 0.00030 -0.00022 0.00008 2.00137 A10 2.14336 -0.00006 -0.00042 0.00036 -0.00006 2.14330 A11 1.91363 -0.00002 -0.00010 -0.00000 -0.00010 1.91354 A12 1.93271 0.00001 0.00002 0.00003 0.00005 1.93277 A13 1.93421 0.00001 0.00006 -0.00003 0.00003 1.93424 A14 1.89319 0.00000 -0.00005 0.00005 0.00000 1.89320 A15 1.89334 0.00001 -0.00009 0.00013 0.00004 1.89339 A16 1.89580 -0.00001 0.00015 -0.00018 -0.00003 1.89577 A17 3.15938 -0.00001 -0.00046 0.00029 -0.00017 3.15921 A18 3.15527 0.00000 0.00019 -0.00010 0.00009 3.15536 A19 3.14021 0.00000 -0.00026 0.00038 0.00012 3.14033 A20 3.13954 0.00001 -0.00001 0.00030 0.00029 3.13983 D1 -3.03729 -0.00001 -0.00309 -0.00022 -0.00331 -3.04060 D2 -0.92070 -0.00001 -0.00331 -0.00012 -0.00343 -0.92413 D3 1.14247 -0.00001 -0.00321 -0.00013 -0.00334 1.13913 D4 -3.11662 0.00000 -0.00044 -0.00014 -0.00058 -3.11720 D5 -1.02815 -0.00000 -0.00054 -0.00006 -0.00060 -1.02876 D6 1.07697 -0.00000 -0.00030 -0.00028 -0.00059 1.07639 D7 1.07263 0.00000 -0.00031 -0.00017 -0.00048 1.07215 D8 -3.12209 -0.00000 -0.00042 -0.00009 -0.00051 -3.12260 D9 -1.01696 -0.00000 -0.00018 -0.00031 -0.00049 -1.01745 D10 -1.05329 0.00000 -0.00044 -0.00004 -0.00048 -1.05376 D11 1.03518 -0.00000 -0.00054 0.00004 -0.00050 1.03468 D12 3.14031 -0.00000 -0.00031 -0.00018 -0.00048 3.13982 D13 -1.98968 -0.00547 0.00000 0.00000 0.00000 -1.98968 D14 1.16976 -0.00294 0.00068 -0.00070 -0.00002 1.16974 D15 -3.12230 0.00273 0.00073 -0.00075 -0.00002 -3.12232 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006200 0.001800 NO RMS Displacement 0.002532 0.001200 NO Predicted change in Energy=-5.663874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745258 -0.025038 0.849025 2 8 0 0.322985 0.938562 1.027916 3 6 0 0.796593 1.114086 2.289670 4 8 0 0.663928 2.143475 2.890814 5 6 0 -1.008407 -0.157377 -0.633681 6 1 0 -1.827845 -0.860380 -0.799789 7 1 0 -1.286553 0.805606 -1.064107 8 1 0 -0.123585 -0.528560 -1.153039 9 1 0 -0.446652 -0.981620 1.287889 10 1 0 -1.625415 0.348183 1.379680 11 6 0 1.494466 -0.034234 2.840361 12 6 0 2.078589 -0.970513 3.310700 13 1 0 2.602140 -1.792188 3.738321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449714 0.000000 3 C 2.397992 1.359094 0.000000 4 O 3.295020 2.244649 1.199423 0.000000 5 C 1.511681 2.394701 3.663417 4.529094 0.000000 6 H 2.142050 3.347053 4.508985 5.371464 1.092375 7 H 2.154773 2.642887 3.960111 4.608218 1.090857 8 H 2.155986 2.666165 3.923934 4.910468 1.091064 9 H 1.093991 2.084952 2.634617 3.683609 2.165035 10 H 1.093419 2.066047 2.698299 3.278368 2.165620 11 C 2.996976 2.367204 1.452214 2.331257 4.283515 12 C 3.863661 3.455114 2.651710 3.445939 5.074335 13 H 4.761924 4.471894 3.715510 4.468151 5.901106 6 7 8 9 10 6 H 0.000000 7 H 1.771545 0.000000 8 H 1.771834 1.772118 0.000000 9 H 2.506151 3.071075 2.503551 0.000000 10 H 2.500337 2.509215 3.072269 1.779405 0.000000 11 C 4.997095 4.866649 4.337014 2.660009 3.466049 12 C 5.671726 5.798079 4.996985 3.235542 4.380348 13 H 6.409951 6.703267 5.740361 3.994593 5.293071 11 12 13 11 C 0.000000 12 C 1.199599 0.000000 13 H 2.263553 1.064008 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4447957 1.7664539 1.3367008 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.0891805359 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.15D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000599 -0.001503 -0.000210 Rot= 1.000000 0.000254 0.000067 0.000206 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) = -344.619536796 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0039 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 6 0.002333345 -0.002490940 -0.000529254 2 8 -0.001659827 0.004387489 0.000012243 3 6 -0.004498671 -0.003351121 0.002152768 4 8 0.003822996 0.001448265 -0.001634454 5 6 0.000003554 -0.000001269 0.000000529 6 1 -0.000001229 0.000000465 0.000000798 7 1 -0.000000848 0.000000404 -0.000000436 8 1 -0.000000567 0.000001271 -0.000000765 9 1 -0.000000415 0.000001357 -0.000000951 10 1 0.000000043 0.000001495 -0.000001029 11 6 -0.000000109 0.000002417 0.000002062 12 6 0.000002849 0.000000428 -0.000002025 13 1 -0.000001120 -0.000000261 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.004498671 RMS 0.001514218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005466024 RMS 0.000989067 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 42 out of 61 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= -5.51D-08 DEPred=-5.66D-08 R= 9.72D-01 Trust test= 9.72D-01 RLast= 6.05D-03 DXMaxT set to 4.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00241 0.00318 0.02445 0.03124 0.04123 Eigenvalues --- 0.04608 0.04777 0.04962 0.05317 0.06602 Eigenvalues --- 0.08173 0.10387 0.13793 0.13914 0.14952 Eigenvalues --- 0.16629 0.18056 0.19664 0.24103 0.25326 Eigenvalues --- 0.28671 0.31929 0.33804 0.34225 0.34590 Eigenvalues --- 0.34691 0.35099 0.35295 0.38052 0.46645 Eigenvalues --- 0.91743 1.060691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.64362638D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93197 0.05851 0.00953 Iteration 1 RMS(Cart)= 0.00011813 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73956 -0.00000 -0.00000 -0.00000 -0.00001 2.73956 R2 2.85666 -0.00000 0.00000 -0.00000 -0.00000 2.85666 R3 2.06734 -0.00000 -0.00000 -0.00000 -0.00000 2.06734 R4 2.06626 -0.00000 -0.00000 0.00000 -0.00000 2.06626 R5 2.56832 0.00000 0.00000 -0.00000 -0.00000 2.56831 R6 2.26658 0.00000 0.00000 0.00000 0.00000 2.26658 R7 2.74429 -0.00000 0.00000 -0.00001 -0.00000 2.74428 R8 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R9 2.06142 0.00000 -0.00000 0.00000 0.00000 2.06142 R10 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R11 2.26691 0.00000 0.00000 -0.00000 0.00000 2.26691 R12 2.01068 -0.00000 -0.00000 -0.00000 -0.00000 2.01068 A1 1.88335 -0.00000 0.00000 0.00000 0.00000 1.88336 A2 1.90770 0.00000 0.00000 0.00000 0.00000 1.90770 A3 1.88218 -0.00000 -0.00001 -0.00000 -0.00001 1.88217 A4 1.94382 0.00000 -0.00000 0.00000 0.00000 1.94383 A5 1.94526 -0.00000 0.00000 -0.00001 -0.00001 1.94525 A6 1.90021 0.00000 0.00000 0.00001 0.00001 1.90022 A7 2.04562 0.00001 -0.00001 0.00003 0.00002 2.04564 A8 2.13838 -0.00001 0.00001 -0.00000 0.00000 2.13838 A9 2.00137 0.00002 0.00000 0.00000 0.00001 2.00137 A10 2.14330 -0.00005 -0.00001 -0.00000 -0.00001 2.14329 A11 1.91354 -0.00000 0.00000 -0.00001 -0.00001 1.91353 A12 1.93277 0.00000 -0.00000 0.00000 -0.00000 1.93277 A13 1.93424 0.00000 -0.00000 0.00001 0.00001 1.93426 A14 1.89320 -0.00000 -0.00000 -0.00001 -0.00001 1.89319 A15 1.89339 0.00000 -0.00001 0.00001 0.00001 1.89340 A16 1.89577 -0.00000 0.00001 -0.00001 -0.00000 1.89576 A17 3.15921 -0.00000 -0.00000 -0.00000 -0.00001 3.15921 A18 3.15536 0.00000 0.00000 0.00000 0.00001 3.15537 A19 3.14033 -0.00000 -0.00002 -0.00004 -0.00005 3.14027 A20 3.13983 0.00000 -0.00002 0.00007 0.00005 3.13988 D1 -3.04060 -0.00000 0.00012 0.00001 0.00013 -3.04047 D2 -0.92413 0.00000 0.00012 0.00002 0.00014 -0.92400 D3 1.13913 0.00000 0.00012 0.00003 0.00015 1.13928 D4 -3.11720 0.00000 0.00002 -0.00002 0.00000 -3.11719 D5 -1.02876 -0.00000 0.00002 -0.00004 -0.00002 -1.02877 D6 1.07639 0.00000 0.00003 -0.00004 -0.00001 1.07638 D7 1.07215 0.00000 0.00002 -0.00003 -0.00000 1.07215 D8 -3.12260 -0.00000 0.00002 -0.00004 -0.00002 -3.12262 D9 -1.01745 -0.00000 0.00003 -0.00005 -0.00002 -1.01747 D10 -1.05376 0.00000 0.00002 -0.00003 -0.00001 -1.05377 D11 1.03468 -0.00000 0.00002 -0.00005 -0.00003 1.03465 D12 3.13982 -0.00000 0.00002 -0.00005 -0.00003 3.13980 D13 -1.98968 -0.00547 0.00000 0.00000 -0.00000 -1.98968 D14 1.16974 -0.00294 0.00002 0.00002 0.00005 1.16979 D15 -3.12232 0.00273 0.00003 0.00003 0.00005 -3.12227 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-2.844292D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4497 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5117 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3591 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1994 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4522 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1996 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9082 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.3032 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.8412 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.3729 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4551 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8739 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2053 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.52 -DE/DX = 0.0 ! ! A9 A(2,3,11) 114.6698 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.8019 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6376 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.7394 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.824 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4722 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.483 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6194 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.0096 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.789 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.9275 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.899 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -174.2136 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -52.949 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 65.2675 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -178.6022 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -58.9434 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.6726 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.4297 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -178.9115 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.2955 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.3761 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 59.2827 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.8987 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -114.0 -DE/DX = -0.0055 ! ! D14 D(1,2,3,11) 67.0214 -DE/DX = -0.0029 ! ! D15 D(2,3,4,11) -178.8957 -DE/DX = 0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02679981 RMS(Int)= 0.00904657 Iteration 2 RMS(Cart)= 0.00066807 RMS(Int)= 0.00903913 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00903913 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00903913 Iteration 1 RMS(Cart)= 0.00942226 RMS(Int)= 0.00316496 Iteration 2 RMS(Cart)= 0.00330398 RMS(Int)= 0.00350646 Iteration 3 RMS(Cart)= 0.00115717 RMS(Int)= 0.00376433 Iteration 4 RMS(Cart)= 0.00040513 RMS(Int)= 0.00386762 Iteration 5 RMS(Cart)= 0.00014182 RMS(Int)= 0.00390521 Iteration 6 RMS(Cart)= 0.00004964 RMS(Int)= 0.00391853 Iteration 7 RMS(Cart)= 0.00001738 RMS(Int)= 0.00392321 Iteration 8 RMS(Cart)= 0.00000608 RMS(Int)= 0.00392486 Iteration 9 RMS(Cart)= 0.00000213 RMS(Int)= 0.00392543 Iteration 10 RMS(Cart)= 0.00000075 RMS(Int)= 0.00392563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760145 -0.011699 0.846222 2 8 0 0.337054 0.918770 1.025547 3 6 0 0.799319 1.097889 2.290999 4 8 0 0.601221 2.103967 2.913491 5 6 0 -1.007543 -0.158119 -0.637880 6 1 0 -1.847608 -0.836176 -0.804843 7 1 0 -1.247738 0.806813 -1.086532 8 1 0 -0.128592 -0.566289 -1.139240 9 1 0 -0.499428 -0.970779 1.303505 10 1 0 -1.634520 0.398555 1.358886 11 6 0 1.515982 -0.038841 2.841623 12 6 0 2.115198 -0.965494 3.312060 13 1 0 2.651786 -1.778597 3.739921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449750 0.000000 3 C 2.398019 1.359096 0.000000 4 O 3.256218 2.244729 1.199554 0.000000 5 C 1.511689 2.394707 3.663419 4.507481 0.000000 6 H 2.142045 3.347075 4.508999 5.335467 1.092404 7 H 2.154819 2.642910 3.960162 4.593630 1.090906 8 H 2.156036 2.666183 3.923908 4.907904 1.091110 9 H 1.094036 2.085032 2.634630 3.641091 2.165080 10 H 1.093465 2.066118 2.698421 3.213061 2.165655 11 C 3.027064 2.367493 1.452222 2.331004 4.299924 12 C 3.906108 3.455487 2.651726 3.445660 5.099548 13 H 4.810061 4.472315 3.715532 4.467897 5.931423 6 7 8 9 10 6 H 0.000000 7 H 1.771611 0.000000 8 H 1.771913 1.772195 0.000000 9 H 2.506161 3.071169 2.503625 0.000000 10 H 2.500339 2.509252 3.072358 1.779488 0.000000 11 C 5.024559 4.876851 4.339366 2.701146 3.509343 12 C 5.715720 5.813606 5.000804 3.297058 4.442511 13 H 6.464331 6.721999 5.745120 4.064337 5.364861 11 12 13 11 C 0.000000 12 C 1.199607 0.000000 13 H 2.263568 1.064015 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4842486 1.7524125 1.3363697 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.0154129404 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.11D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.008446 0.005079 -0.003327 Rot= 0.999968 -0.004809 0.000416 -0.006369 Ang= -0.92 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) = -344.618585918 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0039 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 6 0.001897272 -0.001930258 -0.000095033 2 8 0.000937952 0.004159867 -0.001938896 3 6 -0.010434865 -0.005699119 0.004940891 4 8 0.005717573 0.002531714 -0.001881808 5 6 0.000098484 -0.000025475 -0.000008980 6 1 -0.000006042 0.000004630 0.000026588 7 1 0.000000622 -0.000016050 0.000046613 8 1 -0.000035342 0.000015723 0.000013364 9 1 0.000164807 -0.000048555 0.000043140 10 1 0.000022495 -0.000013198 0.000088708 11 6 0.001696577 0.001148030 -0.001259143 12 6 0.000055230 -0.000074760 0.000009014 13 1 -0.000114761 -0.000052548 0.000015542 ------------------------------------------------------------------- Cartesian Forces: Max 0.010434865 RMS 0.002499027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006303513 RMS 0.001291960 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00241 0.00318 0.02445 0.03124 0.04123 Eigenvalues --- 0.04608 0.04777 0.04962 0.05317 0.06602 Eigenvalues --- 0.08172 0.10388 0.13793 0.13915 0.14950 Eigenvalues --- 0.16629 0.18054 0.19654 0.24102 0.25321 Eigenvalues --- 0.28670 0.31930 0.33804 0.34225 0.34590 Eigenvalues --- 0.34691 0.35099 0.35295 0.38052 0.46656 Eigenvalues --- 0.91743 1.060691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.86950988D-04 EMin= 2.40717163D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01560705 RMS(Int)= 0.00020220 Iteration 2 RMS(Cart)= 0.00032112 RMS(Int)= 0.00009552 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009552 Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000708 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000842 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73963 -0.00034 0.00000 0.00016 0.00016 2.73979 R2 2.85668 -0.00008 0.00000 -0.00026 -0.00026 2.85642 R3 2.06743 0.00010 0.00000 0.00068 0.00068 2.06811 R4 2.06635 0.00002 0.00000 0.00004 0.00004 2.06639 R5 2.56832 0.00037 0.00000 0.00352 0.00352 2.57184 R6 2.26683 0.00020 0.00000 -0.00069 -0.00069 2.26614 R7 2.74430 -0.00046 0.00000 -0.00153 -0.00153 2.74277 R8 2.06434 -0.00000 0.00000 -0.00003 -0.00003 2.06432 R9 2.06151 -0.00003 0.00000 -0.00008 -0.00008 2.06143 R10 2.06190 -0.00004 0.00000 -0.00012 -0.00012 2.06178 R11 2.26693 0.00008 0.00000 0.00012 0.00012 2.26704 R12 2.01070 -0.00001 0.00000 -0.00004 -0.00004 2.01065 A1 1.88332 0.00008 0.00000 0.00033 0.00033 1.88365 A2 1.90772 -0.00013 0.00000 -0.00207 -0.00207 1.90565 A3 1.88219 -0.00003 0.00000 0.00184 0.00184 1.88403 A4 1.94383 0.00003 0.00000 -0.00054 -0.00054 1.94329 A5 1.94525 0.00005 0.00000 0.00032 0.00032 1.94556 A6 1.90022 -0.00000 0.00000 0.00015 0.00015 1.90037 A7 2.04561 -0.00148 0.00000 -0.01046 -0.01046 2.03515 A8 2.13832 0.00111 0.00000 0.00422 0.00385 2.14217 A9 2.00174 -0.00108 0.00000 -0.00599 -0.00636 1.99537 A10 2.14271 0.00011 0.00000 0.00314 0.00277 2.14548 A11 1.91349 -0.00003 0.00000 0.00004 0.00004 1.91353 A12 1.93277 -0.00005 0.00000 -0.00041 -0.00041 1.93236 A13 1.93426 0.00003 0.00000 -0.00001 -0.00001 1.93425 A14 1.89320 0.00003 0.00000 0.00012 0.00012 1.89332 A15 1.89341 0.00001 0.00000 0.00008 0.00008 1.89349 A16 1.89577 0.00002 0.00000 0.00020 0.00020 1.89597 A17 3.15921 -0.00027 0.00000 -0.00525 -0.00525 3.15396 A18 3.15537 -0.00010 0.00000 -0.00047 -0.00047 3.15490 A19 3.14027 0.00030 0.00000 0.00320 0.00320 3.14348 A20 3.13988 0.00013 0.00000 -0.00068 -0.00068 3.13920 D1 -3.04047 -0.00003 0.00000 -0.01712 -0.01712 -3.05758 D2 -0.92400 -0.00003 0.00000 -0.01880 -0.01880 -0.94280 D3 1.13929 -0.00013 0.00000 -0.01872 -0.01872 1.12057 D4 -3.11719 -0.00004 0.00000 -0.00314 -0.00314 -3.12033 D5 -1.02878 -0.00006 0.00000 -0.00323 -0.00323 -1.03200 D6 1.07638 -0.00005 0.00000 -0.00326 -0.00326 1.07312 D7 1.07215 0.00006 0.00000 -0.00048 -0.00048 1.07167 D8 -3.12262 0.00004 0.00000 -0.00057 -0.00057 -3.12319 D9 -1.01746 0.00005 0.00000 -0.00060 -0.00060 -1.01806 D10 -1.05378 0.00001 0.00000 -0.00051 -0.00051 -1.05428 D11 1.03464 -0.00001 0.00000 -0.00060 -0.00060 1.03404 D12 3.13980 -0.00000 0.00000 -0.00063 -0.00063 3.13917 D13 -1.88496 -0.00630 0.00000 0.00000 0.00000 -1.88495 D14 1.22621 -0.00103 0.00000 0.04941 0.04929 1.27550 D15 3.10872 0.00568 0.00000 0.05324 0.05335 -3.12111 Item Value Threshold Converged? Maximum Force 0.002538 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.043936 0.001800 NO RMS Displacement 0.015711 0.001200 NO Predicted change in Energy=-1.450375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764941 -0.009547 0.844122 2 8 0 0.346669 0.903309 1.025867 3 6 0 0.782930 1.086015 2.301994 4 8 0 0.592664 2.099875 2.913501 5 6 0 -1.007651 -0.157287 -0.640485 6 1 0 -1.856004 -0.824490 -0.809171 7 1 0 -1.232862 0.809519 -1.092756 8 1 0 -0.132056 -0.578688 -1.136603 9 1 0 -0.519649 -0.971263 1.305248 10 1 0 -1.635650 0.414517 1.351811 11 6 0 1.517998 -0.039398 2.849460 12 6 0 2.128502 -0.961618 3.314215 13 1 0 2.675036 -1.770944 3.736556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449832 0.000000 3 C 2.391976 1.360958 0.000000 4 O 3.251934 2.248431 1.199189 0.000000 5 C 1.511553 2.394948 3.661989 4.504064 0.000000 6 H 2.141945 3.347300 4.504814 5.329743 1.092391 7 H 2.154372 2.644292 3.957802 4.587773 1.090864 8 H 2.155861 2.664914 3.928407 4.909506 1.091045 9 H 1.094396 2.083886 2.631085 3.640825 2.164850 10 H 1.093486 2.067546 2.683894 3.200733 2.165775 11 C 3.038764 2.363514 1.451412 2.331701 4.309584 12 C 3.921710 3.448103 2.651029 3.448494 5.110973 13 H 4.827229 4.463267 3.714868 4.471793 5.943447 6 7 8 9 10 6 H 0.000000 7 H 1.771641 0.000000 8 H 1.771899 1.772234 0.000000 9 H 2.505624 3.070876 2.503393 0.000000 10 H 2.500707 2.508819 3.072369 1.779891 0.000000 11 C 5.038437 4.881492 4.347667 2.721208 3.520581 12 C 5.735626 5.818684 5.006649 3.323966 4.462468 13 H 6.487660 6.727014 5.748819 4.093503 5.389366 11 12 13 11 C 0.000000 12 C 1.199667 0.000000 13 H 2.263609 1.063992 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5005657 1.7465362 1.3348644 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.9592987842 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.10D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003244 -0.004082 0.001618 Rot= 0.999999 -0.000580 0.000365 -0.001165 Ang= -0.15 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) = -344.618731197 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0039 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 6 0.001794226 -0.002135372 -0.000341600 2 8 -0.001159796 0.003737515 -0.000111283 3 6 -0.003763283 -0.003001779 0.001852208 4 8 0.003122229 0.001404947 -0.001286554 5 6 -0.000009798 -0.000012348 -0.000002532 6 1 -0.000000737 0.000001767 -0.000003099 7 1 -0.000000946 0.000001593 -0.000004245 8 1 0.000000005 0.000005114 -0.000004210 9 1 -0.000006243 0.000008465 -0.000010237 10 1 0.000002692 -0.000006709 -0.000004226 11 6 0.000026926 -0.000011264 -0.000100118 12 6 -0.000001386 0.000009179 0.000011912 13 1 -0.000003890 -0.000001108 0.000003985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003763283 RMS 0.001273146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004492175 RMS 0.000813976 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 43 out of 61 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= -1.45D-04 DEPred=-1.45D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 7.5944D-01 2.4262D-01 Trust test= 1.00D+00 RLast= 8.09D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00318 0.02445 0.03129 0.04128 Eigenvalues --- 0.04606 0.04769 0.04923 0.05318 0.06601 Eigenvalues --- 0.08176 0.10388 0.13793 0.13915 0.14953 Eigenvalues --- 0.16630 0.18055 0.19722 0.24105 0.25358 Eigenvalues --- 0.28690 0.31955 0.33804 0.34225 0.34591 Eigenvalues --- 0.34692 0.35093 0.35282 0.38052 0.46678 Eigenvalues --- 0.91735 1.060691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.60415926D-07 EMin= 2.40637833D-03 Quartic linear search produced a step of 0.01243. Iteration 1 RMS(Cart)= 0.00144367 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73979 0.00003 0.00000 -0.00004 -0.00004 2.73975 R2 2.85642 0.00002 -0.00000 0.00004 0.00004 2.85646 R3 2.06811 -0.00001 0.00001 -0.00002 -0.00001 2.06809 R4 2.06639 -0.00001 0.00000 -0.00000 -0.00000 2.06639 R5 2.57184 0.00004 0.00004 0.00008 0.00013 2.57196 R6 2.26614 0.00004 -0.00001 -0.00001 -0.00001 2.26612 R7 2.74277 -0.00002 -0.00002 -0.00007 -0.00009 2.74268 R8 2.06432 -0.00000 -0.00000 -0.00001 -0.00001 2.06431 R9 2.06143 0.00000 -0.00000 0.00002 0.00001 2.06145 R10 2.06178 -0.00000 -0.00000 0.00001 0.00001 2.06178 R11 2.26704 -0.00000 0.00000 -0.00000 -0.00000 2.26704 R12 2.01065 0.00000 -0.00000 0.00000 0.00000 2.01066 A1 1.88365 0.00001 0.00000 0.00001 0.00001 1.88366 A2 1.90565 -0.00000 -0.00003 0.00005 0.00002 1.90567 A3 1.88403 0.00000 0.00002 0.00010 0.00012 1.88415 A4 1.94329 -0.00000 -0.00001 -0.00001 -0.00002 1.94327 A5 1.94556 -0.00001 0.00000 -0.00010 -0.00010 1.94547 A6 1.90037 0.00000 0.00000 -0.00004 -0.00003 1.90033 A7 2.03515 0.00015 -0.00013 0.00072 0.00059 2.03573 A8 2.14217 -0.00002 0.00005 -0.00013 -0.00009 2.14208 A9 1.99537 -0.00006 -0.00008 -0.00036 -0.00044 1.99493 A10 2.14548 0.00004 0.00003 0.00049 0.00052 2.14600 A11 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A12 1.93236 0.00000 -0.00001 0.00001 0.00001 1.93236 A13 1.93425 0.00000 -0.00000 0.00003 0.00003 1.93428 A14 1.89332 -0.00000 0.00000 0.00001 0.00001 1.89333 A15 1.89349 -0.00000 0.00000 0.00005 0.00005 1.89354 A16 1.89597 -0.00001 0.00000 -0.00009 -0.00009 1.89587 A17 3.15396 0.00004 -0.00007 0.00037 0.00030 3.15426 A18 3.15490 0.00000 -0.00001 -0.00015 -0.00016 3.15475 A19 3.14348 0.00002 0.00004 0.00078 0.00082 3.14429 A20 3.13920 0.00001 -0.00001 0.00013 0.00012 3.13933 D1 -3.05758 -0.00001 -0.00021 -0.00186 -0.00207 -3.05966 D2 -0.94280 -0.00001 -0.00023 -0.00184 -0.00208 -0.94488 D3 1.12057 -0.00001 -0.00023 -0.00180 -0.00203 1.11854 D4 -3.12033 0.00000 -0.00004 -0.00032 -0.00036 -3.12069 D5 -1.03200 0.00000 -0.00004 -0.00031 -0.00035 -1.03235 D6 1.07312 -0.00000 -0.00004 -0.00040 -0.00044 1.07268 D7 1.07167 -0.00000 -0.00001 -0.00038 -0.00038 1.07129 D8 -3.12319 -0.00000 -0.00001 -0.00036 -0.00037 -3.12356 D9 -1.01806 -0.00001 -0.00001 -0.00045 -0.00046 -1.01852 D10 -1.05428 0.00000 -0.00001 -0.00025 -0.00026 -1.05454 D11 1.03404 0.00000 -0.00001 -0.00024 -0.00025 1.03380 D12 3.13917 0.00000 -0.00001 -0.00033 -0.00034 3.13883 D13 -1.88495 -0.00449 0.00000 0.00000 -0.00000 -1.88495 D14 1.27550 -0.00239 0.00061 0.00008 0.00069 1.27619 D15 -3.12111 0.00229 0.00066 0.00010 0.00076 -3.12035 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003931 0.001800 NO RMS Displacement 0.001444 0.001200 NO Predicted change in Energy=-1.722409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764619 -0.010444 0.843835 2 8 0 0.347266 0.902003 1.025789 3 6 0 0.783294 1.085821 2.301908 4 8 0 0.593220 2.100401 2.912266 5 6 0 -1.008267 -0.156711 -0.640784 6 1 0 -1.856618 -0.823872 -0.809600 7 1 0 -1.233913 0.810525 -1.091937 8 1 0 -0.132913 -0.577394 -1.137940 9 1 0 -0.519260 -0.972656 1.303870 10 1 0 -1.635022 0.413211 1.352385 11 6 0 1.518454 -0.039260 2.849800 12 6 0 2.128616 -0.961213 3.315531 13 1 0 2.674748 -1.770411 3.738637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449812 0.000000 3 C 2.392448 1.361024 0.000000 4 O 3.252353 2.248432 1.199182 0.000000 5 C 1.511572 2.394955 3.662378 4.503718 0.000000 6 H 2.141955 3.347298 4.505279 5.329668 1.092384 7 H 2.154400 2.644477 3.957663 4.586484 1.090871 8 H 2.155903 2.664754 3.929157 4.909382 1.091048 9 H 1.094388 2.083877 2.632500 3.642558 2.164849 10 H 1.093484 2.067618 2.683700 3.200765 2.165723 11 C 3.039268 2.363191 1.451363 2.331975 4.310718 12 C 3.922251 3.447854 2.650976 3.448701 5.112698 13 H 4.827692 4.463016 3.714816 4.472006 5.945414 6 7 8 9 10 6 H 0.000000 7 H 1.771646 0.000000 8 H 1.771926 1.772184 0.000000 9 H 2.505478 3.070888 2.503584 0.000000 10 H 2.500732 2.508676 3.072353 1.779862 0.000000 11 C 5.039636 4.882105 4.349560 2.722756 3.520140 12 C 5.737391 5.819916 5.009514 3.325380 4.461833 13 H 6.489659 6.728544 5.752152 4.094653 5.388555 11 12 13 11 C 0.000000 12 C 1.199666 0.000000 13 H 2.263610 1.063993 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5022635 1.7458644 1.3345747 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.9491193140 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.11D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000296 -0.001036 0.000072 Rot= 1.000000 0.000160 0.000008 0.000111 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) = -344.618731384 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0039 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 6 0.001795203 -0.002135616 -0.000312778 2 8 -0.001187030 0.003780578 -0.000138805 3 6 -0.003736932 -0.003000309 0.001714447 4 8 0.003116704 0.001345205 -0.001253803 5 6 0.000005760 0.000007161 -0.000003448 6 1 -0.000001116 -0.000002468 -0.000002773 7 1 -0.000002790 -0.000001279 0.000001314 8 1 -0.000001883 -0.000002702 0.000000970 9 1 -0.000000547 0.000002136 -0.000003731 10 1 0.000004087 -0.000000059 -0.000002430 11 6 0.000009860 0.000006863 -0.000000868 12 6 -0.000002970 -0.000000022 0.000003297 13 1 0.000001654 0.000000512 -0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.003780578 RMS 0.001266978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004468230 RMS 0.000809162 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 43 out of 61 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= -1.87D-07 DEPred=-1.72D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.08D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00242 0.00323 0.02435 0.03144 0.04128 Eigenvalues --- 0.04619 0.04756 0.04814 0.05327 0.06590 Eigenvalues --- 0.08178 0.10384 0.13807 0.13923 0.14948 Eigenvalues --- 0.16569 0.16782 0.19905 0.24049 0.25243 Eigenvalues --- 0.28538 0.31810 0.33798 0.34233 0.34585 Eigenvalues --- 0.34694 0.35068 0.35293 0.38052 0.46132 Eigenvalues --- 0.91560 1.060691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.20745529D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23628 -0.23628 Iteration 1 RMS(Cart)= 0.00041023 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73975 0.00000 -0.00001 -0.00001 -0.00002 2.73973 R2 2.85646 0.00000 0.00001 0.00000 0.00001 2.85647 R3 2.06809 -0.00000 -0.00000 -0.00000 -0.00001 2.06809 R4 2.06639 -0.00000 -0.00000 -0.00001 -0.00001 2.06637 R5 2.57196 0.00001 0.00003 -0.00002 0.00001 2.57197 R6 2.26612 0.00001 -0.00000 0.00001 0.00001 2.26613 R7 2.74268 -0.00000 -0.00002 0.00001 -0.00001 2.74267 R8 2.06431 0.00000 -0.00000 0.00001 0.00001 2.06431 R9 2.06145 -0.00000 0.00000 -0.00001 -0.00000 2.06144 R10 2.06178 -0.00000 0.00000 -0.00000 -0.00000 2.06178 R11 2.26704 -0.00000 -0.00000 0.00000 0.00000 2.26704 R12 2.01066 0.00000 0.00000 -0.00000 -0.00000 2.01066 A1 1.88366 -0.00000 0.00000 -0.00003 -0.00003 1.88363 A2 1.90567 0.00000 0.00000 0.00001 0.00001 1.90568 A3 1.88415 0.00000 0.00003 -0.00002 0.00001 1.88417 A4 1.94327 -0.00000 -0.00000 0.00000 -0.00000 1.94327 A5 1.94547 0.00000 -0.00002 0.00001 -0.00001 1.94546 A6 1.90033 0.00000 -0.00001 0.00003 0.00002 1.90035 A7 2.03573 0.00004 0.00014 0.00007 0.00021 2.03595 A8 2.14208 -0.00001 -0.00002 0.00001 -0.00001 2.14207 A9 1.99493 0.00002 -0.00010 0.00011 0.00001 1.99494 A10 2.14600 -0.00005 0.00012 -0.00012 0.00000 2.14600 A11 1.91353 0.00000 -0.00000 0.00000 0.00000 1.91353 A12 1.93236 -0.00000 0.00000 0.00000 0.00000 1.93237 A13 1.93428 -0.00000 0.00001 -0.00001 0.00000 1.93428 A14 1.89333 -0.00000 0.00000 -0.00001 -0.00001 1.89332 A15 1.89354 -0.00000 0.00001 -0.00003 -0.00002 1.89352 A16 1.89587 0.00000 -0.00002 0.00005 0.00003 1.89590 A17 3.15426 0.00000 0.00007 -0.00007 0.00000 3.15426 A18 3.15475 -0.00000 -0.00004 0.00002 -0.00002 3.15473 A19 3.14429 0.00000 0.00019 -0.00014 0.00006 3.14435 A20 3.13933 -0.00000 0.00003 -0.00011 -0.00008 3.13924 D1 -3.05966 -0.00000 -0.00049 -0.00001 -0.00050 -3.06016 D2 -0.94488 -0.00000 -0.00049 -0.00003 -0.00052 -0.94539 D3 1.11854 -0.00000 -0.00048 0.00000 -0.00048 1.11806 D4 -3.12069 0.00000 -0.00009 -0.00004 -0.00012 -3.12081 D5 -1.03235 -0.00000 -0.00008 -0.00005 -0.00013 -1.03248 D6 1.07268 0.00000 -0.00010 0.00001 -0.00009 1.07259 D7 1.07129 -0.00000 -0.00009 -0.00002 -0.00011 1.07117 D8 -3.12356 -0.00000 -0.00009 -0.00003 -0.00012 -3.12368 D9 -1.01852 0.00000 -0.00011 0.00002 -0.00008 -1.01861 D10 -1.05454 -0.00000 -0.00006 -0.00007 -0.00013 -1.05468 D11 1.03380 -0.00000 -0.00006 -0.00008 -0.00014 1.03366 D12 3.13883 0.00000 -0.00008 -0.00002 -0.00010 3.13873 D13 -1.88495 -0.00447 -0.00000 0.00000 -0.00000 -1.88496 D14 1.27619 -0.00241 0.00016 0.00005 0.00021 1.27641 D15 -3.12035 0.00224 0.00018 0.00005 0.00023 -3.12012 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.686075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4498 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5116 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.361 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1992 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4514 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R10 R(5,8) 1.091 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1997 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9256 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.1867 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.9541 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.3413 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.467 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8811 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.639 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.7324 -DE/DX = 0.0 ! ! A9 A(2,3,11) 114.3011 -DE/DX = 0.0 ! ! A10 A(4,3,11) 122.9565 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6371 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.7163 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.826 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4796 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4919 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6255 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.7256 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.7536 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.1548 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.8701 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -175.3055 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -54.1374 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 64.0875 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -178.8026 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -59.1494 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.4603 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.3803 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -178.9666 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.3569 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.4209 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 59.2322 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.8419 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -108.0 -DE/DX = -0.0045 ! ! D14 D(1,2,3,11) 73.1204 -DE/DX = -0.0024 ! ! D15 D(2,3,4,11) -178.7831 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02696315 RMS(Int)= 0.00905899 Iteration 2 RMS(Cart)= 0.00064725 RMS(Int)= 0.00905172 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00905172 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00905172 Iteration 1 RMS(Cart)= 0.00950572 RMS(Int)= 0.00317845 Iteration 2 RMS(Cart)= 0.00334257 RMS(Int)= 0.00352184 Iteration 3 RMS(Cart)= 0.00117402 RMS(Int)= 0.00378193 Iteration 4 RMS(Cart)= 0.00041220 RMS(Int)= 0.00388645 Iteration 5 RMS(Cart)= 0.00014471 RMS(Int)= 0.00392459 Iteration 6 RMS(Cart)= 0.00005080 RMS(Int)= 0.00393815 Iteration 7 RMS(Cart)= 0.00001783 RMS(Int)= 0.00394293 Iteration 8 RMS(Cart)= 0.00000626 RMS(Int)= 0.00394461 Iteration 9 RMS(Cart)= 0.00000220 RMS(Int)= 0.00394520 Iteration 10 RMS(Cart)= 0.00000077 RMS(Int)= 0.00394541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779068 0.002712 0.840321 2 8 0 0.360514 0.879950 1.024318 3 6 0 0.785789 1.068145 2.303430 4 8 0 0.531496 2.057100 2.932441 5 6 0 -1.008247 -0.156735 -0.645257 6 1 0 -1.876296 -0.797586 -0.816070 7 1 0 -1.195449 0.810924 -1.112901 8 1 0 -0.141121 -0.613582 -1.124699 9 1 0 -0.572234 -0.960475 1.317054 10 1 0 -1.641252 0.462624 1.331153 11 6 0 1.540050 -0.043766 2.852258 12 6 0 2.165641 -0.954881 3.318868 13 1 0 2.725164 -1.754429 3.742843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449844 0.000000 3 C 2.392616 1.361031 0.000000 4 O 3.211706 2.248522 1.199313 0.000000 5 C 1.511585 2.394932 3.662465 4.480156 0.000000 6 H 2.141966 3.347308 4.505433 5.291317 1.092417 7 H 2.154451 2.644521 3.957624 4.571661 1.090917 8 H 2.155945 2.664686 3.929305 4.903605 1.091092 9 H 1.094433 2.083956 2.632956 3.596311 2.164895 10 H 1.093524 2.067698 2.683749 3.134855 2.165755 11 C 3.070563 2.363455 1.451367 2.331791 4.328878 12 C 3.966295 3.448195 2.650988 3.448447 5.140515 13 H 4.877686 4.463395 3.714836 4.471765 5.978829 6 7 8 9 10 6 H 0.000000 7 H 1.771713 0.000000 8 H 1.771987 1.772277 0.000000 9 H 2.505460 3.070983 2.503667 0.000000 10 H 2.500788 2.508676 3.072429 1.779946 0.000000 11 C 5.069151 4.892436 4.355136 2.767480 3.562425 12 C 5.784437 5.835716 5.018259 3.391644 4.522474 13 H 6.547722 6.747629 5.762819 4.169849 5.458678 11 12 13 11 C 0.000000 12 C 1.199675 0.000000 13 H 2.263627 1.064000 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5505115 1.7309494 1.3336977 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.8823432229 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.07D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.008473 0.003792 -0.003165 Rot= 0.999968 -0.004821 0.000455 -0.006392 Ang= -0.92 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) = -344.617963262 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0039 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 6 0.001166250 -0.001384081 0.000109495 2 8 0.001599006 0.003310250 -0.001829514 3 6 -0.009527540 -0.005468228 0.004149493 4 8 0.004821944 0.002447266 -0.001398922 5 6 0.000113485 -0.000012401 -0.000005931 6 1 -0.000001670 0.000004550 0.000028237 7 1 -0.000002892 -0.000017229 0.000038050 8 1 -0.000035554 0.000017081 0.000004201 9 1 0.000175212 -0.000007217 0.000021156 10 1 0.000022026 -0.000051125 0.000078052 11 6 0.001735761 0.001259139 -0.001230739 12 6 0.000048460 -0.000042335 0.000020151 13 1 -0.000114488 -0.000055671 0.000016269 ------------------------------------------------------------------- Cartesian Forces: Max 0.009527540 RMS 0.002238545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005133877 RMS 0.001092230 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00242 0.00323 0.02435 0.03144 0.04127 Eigenvalues --- 0.04619 0.04757 0.04815 0.05327 0.06590 Eigenvalues --- 0.08177 0.10384 0.13807 0.13923 0.14946 Eigenvalues --- 0.16570 0.16795 0.19872 0.24049 0.25234 Eigenvalues --- 0.28537 0.31811 0.33798 0.34233 0.34585 Eigenvalues --- 0.34694 0.35068 0.35292 0.38052 0.46141 Eigenvalues --- 0.91560 1.060691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.99772918D-04 EMin= 2.42010782D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01892111 RMS(Int)= 0.00021171 Iteration 2 RMS(Cart)= 0.00027962 RMS(Int)= 0.00010384 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010384 Iteration 1 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000709 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73981 -0.00029 0.00000 0.00013 0.00013 2.73994 R2 2.85648 -0.00007 0.00000 -0.00015 -0.00015 2.85633 R3 2.06818 0.00005 0.00000 0.00045 0.00045 2.06863 R4 2.06646 -0.00000 0.00000 -0.00018 -0.00018 2.06628 R5 2.57198 0.00026 0.00000 0.00298 0.00298 2.57496 R6 2.26637 0.00026 0.00000 -0.00038 -0.00038 2.26600 R7 2.74269 -0.00047 0.00000 -0.00176 -0.00176 2.74092 R8 2.06437 -0.00001 0.00000 0.00008 0.00008 2.06444 R9 2.06153 -0.00003 0.00000 -0.00012 -0.00012 2.06141 R10 2.06187 -0.00004 0.00000 -0.00016 -0.00016 2.06170 R11 2.26706 0.00005 0.00000 0.00010 0.00010 2.26716 R12 2.01067 -0.00001 0.00000 -0.00005 -0.00005 2.01062 A1 1.88359 0.00003 0.00000 -0.00020 -0.00020 1.88339 A2 1.90569 -0.00014 0.00000 -0.00215 -0.00215 1.90354 A3 1.88419 0.00002 0.00000 0.00207 0.00207 1.88625 A4 1.94327 0.00004 0.00000 -0.00048 -0.00048 1.94279 A5 1.94545 0.00005 0.00000 0.00033 0.00033 1.94578 A6 1.90036 -0.00001 0.00000 0.00045 0.00045 1.90081 A7 2.03592 -0.00130 0.00000 -0.00675 -0.00675 2.02917 A8 2.14204 0.00101 0.00000 0.00386 0.00346 2.14549 A9 1.99527 -0.00096 0.00000 -0.00495 -0.00535 1.98991 A10 2.14552 0.00007 0.00000 0.00242 0.00202 2.14753 A11 1.91349 -0.00004 0.00000 -0.00001 -0.00001 1.91348 A12 1.93237 -0.00004 0.00000 -0.00031 -0.00031 1.93206 A13 1.93428 0.00004 0.00000 0.00009 0.00009 1.93436 A14 1.89333 0.00002 0.00000 -0.00003 -0.00003 1.89330 A15 1.89354 0.00001 0.00000 -0.00022 -0.00022 1.89331 A16 1.89590 0.00001 0.00000 0.00048 0.00048 1.89639 A17 3.15426 -0.00020 0.00000 -0.00390 -0.00390 3.15036 A18 3.15473 -0.00010 0.00000 -0.00085 -0.00085 3.15388 A19 3.14435 0.00031 0.00000 0.00404 0.00404 3.14839 A20 3.13924 0.00013 0.00000 -0.00169 -0.00169 3.13755 D1 -3.06016 -0.00004 0.00000 -0.01987 -0.01987 -3.08002 D2 -0.94540 -0.00006 0.00000 -0.02184 -0.02183 -0.96723 D3 1.11807 -0.00013 0.00000 -0.02132 -0.02132 1.09676 D4 -3.12081 -0.00006 0.00000 -0.00409 -0.00409 -3.12491 D5 -1.03249 -0.00008 0.00000 -0.00433 -0.00433 -1.03681 D6 1.07259 -0.00007 0.00000 -0.00387 -0.00387 1.06873 D7 1.07118 0.00007 0.00000 -0.00104 -0.00104 1.07014 D8 -3.12368 0.00005 0.00000 -0.00127 -0.00127 -3.12495 D9 -1.01860 0.00006 0.00000 -0.00081 -0.00081 -1.01941 D10 -1.05468 0.00001 0.00000 -0.00150 -0.00150 -1.05618 D11 1.03365 -0.00001 0.00000 -0.00174 -0.00174 1.03191 D12 3.13873 0.00001 0.00000 -0.00128 -0.00128 3.13745 D13 -1.78024 -0.00503 0.00000 0.00000 0.00000 -1.78023 D14 1.33307 -0.00029 0.00000 0.05169 0.05158 1.38466 D15 3.11089 0.00513 0.00000 0.05601 0.05610 -3.11620 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.054620 0.001800 NO RMS Displacement 0.018999 0.001200 NO Predicted change in Energy=-1.514068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786093 0.002053 0.836708 2 8 0 0.369223 0.857380 1.026219 3 6 0 0.770798 1.051774 2.313717 4 8 0 0.526951 2.051937 2.928605 5 6 0 -1.010669 -0.153171 -0.649940 6 1 0 -1.887544 -0.780742 -0.825177 7 1 0 -1.181189 0.817512 -1.117548 8 1 0 -0.148524 -0.623030 -1.125580 9 1 0 -0.597152 -0.964959 1.313672 10 1 0 -1.642641 0.476043 1.323783 11 6 0 1.544749 -0.045239 2.862643 12 6 0 2.183008 -0.948441 3.327619 13 1 0 2.754067 -1.741117 3.749040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449915 0.000000 3 C 2.389012 1.362608 0.000000 4 O 3.209695 2.251869 1.199114 0.000000 5 C 1.511506 2.394749 3.661799 4.475797 0.000000 6 H 2.141921 3.347254 4.503060 5.286278 1.092457 7 H 2.154111 2.645960 3.954581 4.562116 1.090853 8 H 2.155875 2.662689 3.934321 4.903889 1.091007 9 H 1.094672 2.082650 2.634120 3.601844 2.164664 10 H 1.093427 2.069193 2.671352 3.125064 2.165844 11 C 3.088604 2.359881 1.450434 2.332040 4.345118 12 C 3.990443 3.441983 2.650131 3.450218 5.162654 13 H 4.904391 4.455718 3.713994 4.474418 6.003818 6 7 8 9 10 6 H 0.000000 7 H 1.771675 0.000000 8 H 1.771808 1.772462 0.000000 9 H 2.504740 3.070690 2.503624 0.000000 10 H 2.501502 2.507915 3.072414 1.780348 0.000000 11 C 5.091327 4.900714 4.371148 2.798738 3.577608 12 C 5.817493 5.847728 5.037153 3.433008 4.547538 13 H 6.587134 6.761398 5.782480 4.214749 5.488963 11 12 13 11 C 0.000000 12 C 1.199729 0.000000 13 H 2.263659 1.063973 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5840002 1.7198252 1.3298910 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.7612893919 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.06D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003496 -0.008890 0.002734 Rot= 1.000000 -0.000150 0.000262 -0.000826 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) = -344.618115810 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0039 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 6 0.001212314 -0.001539160 -0.000144071 2 8 -0.000540009 0.002778989 -0.000175976 3 6 -0.002775165 -0.002238925 0.001297717 4 8 0.002148789 0.001077732 -0.000886442 5 6 -0.000094936 -0.000071380 0.000019695 6 1 0.000016438 0.000019203 0.000009487 7 1 0.000022584 0.000010789 -0.000013914 8 1 0.000022340 0.000024469 -0.000009850 9 1 -0.000004998 0.000003175 0.000001380 10 1 -0.000030359 -0.000011988 0.000024661 11 6 0.000024722 -0.000068515 -0.000137294 12 6 0.000010881 0.000018724 -0.000001154 13 1 -0.000012601 -0.000003115 0.000015759 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778989 RMS 0.000918636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003135738 RMS 0.000569725 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 44 out of 61 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= -1.53D-04 DEPred=-1.51D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 7.5944D-01 2.5706D-01 Trust test= 1.01D+00 RLast= 8.57D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00322 0.02435 0.03151 0.04132 Eigenvalues --- 0.04609 0.04725 0.04841 0.05328 0.06592 Eigenvalues --- 0.08183 0.10384 0.13808 0.13923 0.14947 Eigenvalues --- 0.16560 0.16769 0.19862 0.24044 0.25194 Eigenvalues --- 0.28541 0.31828 0.33798 0.34231 0.34584 Eigenvalues --- 0.34698 0.35087 0.35287 0.38052 0.46088 Eigenvalues --- 0.91560 1.060691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.56412555D-07 EMin= 2.41770041D-03 Quartic linear search produced a step of 0.01947. Iteration 1 RMS(Cart)= 0.00362175 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73994 0.00003 0.00000 0.00011 0.00011 2.74006 R2 2.85633 0.00000 -0.00000 0.00001 0.00000 2.85634 R3 2.06863 -0.00000 0.00001 -0.00002 -0.00001 2.06862 R4 2.06628 0.00003 -0.00000 0.00009 0.00008 2.06636 R5 2.57496 -0.00008 0.00006 -0.00000 0.00006 2.57501 R6 2.26600 0.00001 -0.00001 -0.00005 -0.00006 2.26594 R7 2.74092 0.00001 -0.00003 0.00006 0.00002 2.74094 R8 2.06444 -0.00003 0.00000 -0.00009 -0.00009 2.06436 R9 2.06141 0.00001 -0.00000 0.00004 0.00004 2.06145 R10 2.06170 0.00001 -0.00000 0.00004 0.00004 2.06174 R11 2.26716 -0.00001 0.00000 -0.00001 -0.00001 2.26715 R12 2.01062 0.00000 -0.00000 0.00001 0.00001 2.01062 A1 1.88339 0.00006 -0.00000 0.00016 0.00016 1.88355 A2 1.90354 -0.00002 -0.00004 -0.00005 -0.00010 1.90345 A3 1.88625 -0.00001 0.00004 0.00024 0.00028 1.88653 A4 1.94279 -0.00001 -0.00001 -0.00003 -0.00003 1.94276 A5 1.94578 -0.00001 0.00001 -0.00012 -0.00011 1.94567 A6 1.90081 -0.00001 0.00001 -0.00020 -0.00019 1.90062 A7 2.02917 -0.00014 -0.00013 -0.00051 -0.00064 2.02853 A8 2.14549 -0.00001 0.00007 -0.00009 -0.00003 2.14546 A9 1.98991 -0.00014 -0.00010 -0.00046 -0.00058 1.98934 A10 2.14753 0.00011 0.00004 0.00056 0.00060 2.14813 A11 1.91348 -0.00000 -0.00000 0.00006 0.00005 1.91354 A12 1.93206 0.00000 -0.00001 -0.00000 -0.00001 1.93205 A13 1.93436 -0.00000 0.00000 -0.00007 -0.00007 1.93429 A14 1.89330 0.00001 -0.00000 0.00015 0.00015 1.89345 A15 1.89331 0.00001 -0.00000 0.00018 0.00017 1.89349 A16 1.89639 -0.00002 0.00001 -0.00030 -0.00029 1.89610 A17 3.15036 0.00006 -0.00008 0.00066 0.00058 3.15094 A18 3.15388 0.00001 -0.00002 -0.00009 -0.00010 3.15378 A19 3.14839 0.00003 0.00008 0.00074 0.00082 3.14921 A20 3.13755 0.00002 -0.00003 0.00059 0.00056 3.13811 D1 -3.08002 -0.00002 -0.00039 -0.00475 -0.00513 -3.08516 D2 -0.96723 -0.00000 -0.00043 -0.00471 -0.00514 -0.97237 D3 1.09676 -0.00003 -0.00041 -0.00484 -0.00525 1.09150 D4 -3.12491 -0.00000 -0.00008 -0.00045 -0.00053 -3.12543 D5 -1.03681 0.00001 -0.00008 -0.00023 -0.00031 -1.03712 D6 1.06873 -0.00002 -0.00008 -0.00065 -0.00073 1.06800 D7 1.07014 -0.00001 -0.00002 -0.00047 -0.00049 1.06965 D8 -3.12495 0.00000 -0.00002 -0.00025 -0.00027 -3.12522 D9 -1.01941 -0.00002 -0.00002 -0.00068 -0.00069 -1.02010 D10 -1.05618 0.00002 -0.00003 -0.00012 -0.00015 -1.05633 D11 1.03191 0.00002 -0.00003 0.00010 0.00007 1.03198 D12 3.13745 0.00000 -0.00002 -0.00033 -0.00035 3.13710 D13 -1.78023 -0.00314 0.00000 0.00000 -0.00000 -1.78023 D14 1.38466 -0.00167 0.00100 -0.00034 0.00066 1.38532 D15 -3.11620 0.00160 0.00109 -0.00036 0.00074 -3.11546 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.009072 0.001800 NO RMS Displacement 0.003621 0.001200 NO Predicted change in Energy=-3.524136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784184 0.000237 0.836097 2 8 0 0.371453 0.855391 1.024899 3 6 0 0.771482 1.051518 2.312646 4 8 0 0.527364 2.052728 2.925661 5 6 0 -1.012267 -0.151899 -0.650338 6 1 0 -1.889084 -0.779667 -0.824865 7 1 0 -1.184385 0.819725 -1.115442 8 1 0 -0.150818 -0.619942 -1.129069 9 1 0 -0.593905 -0.967752 1.310532 10 1 0 -1.639904 0.472725 1.326176 11 6 0 1.544813 -0.045122 2.863218 12 6 0 2.182205 -0.947791 3.330405 13 1 0 2.752216 -1.740152 3.753841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449976 0.000000 3 C 2.388616 1.362638 0.000000 4 O 3.209230 2.251849 1.199084 0.000000 5 C 1.511508 2.394939 3.661864 4.474217 0.000000 6 H 2.141926 3.347397 4.502869 5.284707 1.092410 7 H 2.154119 2.646311 3.953597 4.558607 1.090872 8 H 2.155841 2.662508 3.935710 4.903460 1.091028 9 H 1.094668 2.082631 2.635519 3.604051 2.164637 10 H 1.093471 2.069482 2.668877 3.122789 2.165800 11 C 3.087962 2.359474 1.450445 2.332397 4.346854 12 C 3.989961 3.441750 2.650133 3.450424 5.165695 13 H 4.903907 4.455558 3.713996 4.474571 6.007551 6 7 8 9 10 6 H 0.000000 7 H 1.771748 0.000000 8 H 1.771898 1.772311 0.000000 9 H 2.504553 3.070683 2.503787 0.000000 10 H 2.501511 2.507869 3.072381 1.780262 0.000000 11 C 5.092462 4.901655 4.375378 2.799320 3.573945 12 C 5.819787 5.850093 5.043548 3.433230 4.543491 13 H 6.590049 6.764592 5.790102 4.214603 5.484623 11 12 13 11 C 0.000000 12 C 1.199726 0.000000 13 H 2.263660 1.063977 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5879315 1.7190812 1.3297631 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.7623864664 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.06D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000866 -0.002173 -0.000461 Rot= 1.000000 0.000360 0.000087 0.000279 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) = -344.618116172 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0039 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 6 0.001175166 -0.001549173 -0.000137817 2 8 -0.000679914 0.002770289 -0.000199602 3 6 -0.002632983 -0.002239497 0.001170273 4 8 0.002137092 0.001028304 -0.000831000 5 6 -0.000012096 -0.000012931 0.000008026 6 1 0.000002759 0.000003115 0.000003807 7 1 0.000003889 0.000001057 -0.000003616 8 1 0.000004652 0.000004747 -0.000004561 9 1 0.000001272 -0.000002030 0.000004574 10 1 -0.000001732 0.000005646 0.000005255 11 6 0.000000902 -0.000010179 -0.000015385 12 6 0.000004299 0.000000647 -0.000002517 13 1 -0.000003306 0.000000004 0.000002562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002770289 RMS 0.000900287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003096933 RMS 0.000561212 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 44 out of 61 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= -3.62D-07 DEPred=-3.52D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.27D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00247 0.00357 0.02436 0.03130 0.04135 Eigenvalues --- 0.04571 0.04723 0.04847 0.05319 0.06592 Eigenvalues --- 0.08196 0.10378 0.13780 0.13926 0.14972 Eigenvalues --- 0.16479 0.16750 0.18323 0.23752 0.24843 Eigenvalues --- 0.28574 0.31827 0.33801 0.34201 0.34572 Eigenvalues --- 0.34688 0.35040 0.35287 0.38052 0.44941 Eigenvalues --- 0.91565 1.060711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.66244737D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92644 0.07356 Iteration 1 RMS(Cart)= 0.00042117 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74006 -0.00001 -0.00001 0.00001 -0.00000 2.74006 R2 2.85634 -0.00000 -0.00000 -0.00002 -0.00002 2.85632 R3 2.06862 0.00000 0.00000 0.00001 0.00001 2.06863 R4 2.06636 0.00001 -0.00001 0.00003 0.00002 2.06638 R5 2.57501 -0.00002 -0.00000 0.00001 0.00001 2.57502 R6 2.26594 -0.00000 0.00000 -0.00002 -0.00001 2.26593 R7 2.74094 0.00000 -0.00000 0.00002 0.00002 2.74096 R8 2.06436 -0.00000 0.00001 -0.00002 -0.00002 2.06434 R9 2.06145 0.00000 -0.00000 0.00001 0.00001 2.06146 R10 2.06174 0.00000 -0.00000 0.00002 0.00001 2.06176 R11 2.26715 0.00000 0.00000 -0.00000 -0.00000 2.26715 R12 2.01062 -0.00000 -0.00000 -0.00000 -0.00000 2.01062 A1 1.88355 0.00002 -0.00001 0.00011 0.00010 1.88364 A2 1.90345 -0.00001 0.00001 -0.00003 -0.00003 1.90342 A3 1.88653 -0.00001 -0.00002 -0.00004 -0.00006 1.88647 A4 1.94276 -0.00000 0.00000 -0.00000 -0.00000 1.94276 A5 1.94567 0.00000 0.00001 0.00001 0.00001 1.94569 A6 1.90062 0.00000 0.00001 -0.00004 -0.00002 1.90060 A7 2.02853 -0.00003 0.00005 -0.00019 -0.00014 2.02839 A8 2.14546 -0.00001 0.00000 -0.00001 -0.00000 2.14546 A9 1.98934 -0.00001 0.00004 -0.00016 -0.00012 1.98922 A10 2.14813 -0.00001 -0.00004 0.00016 0.00012 2.14825 A11 1.91354 -0.00000 -0.00000 -0.00001 -0.00001 1.91353 A12 1.93205 0.00000 0.00000 0.00001 0.00001 1.93206 A13 1.93429 0.00000 0.00001 0.00002 0.00002 1.93431 A14 1.89345 0.00000 -0.00001 0.00003 0.00002 1.89347 A15 1.89349 0.00000 -0.00001 0.00005 0.00004 1.89352 A16 1.89610 -0.00001 0.00002 -0.00009 -0.00007 1.89603 A17 3.15094 0.00000 -0.00004 0.00006 0.00001 3.15096 A18 3.15378 0.00000 0.00001 -0.00000 0.00000 3.15378 A19 3.14921 0.00000 -0.00006 0.00015 0.00009 3.14930 A20 3.13811 0.00000 -0.00004 0.00016 0.00012 3.13823 D1 -3.08516 0.00000 0.00038 0.00008 0.00045 -3.08471 D2 -0.97237 0.00001 0.00038 0.00012 0.00049 -0.97188 D3 1.09150 -0.00000 0.00039 0.00003 0.00042 1.09192 D4 -3.12543 0.00000 0.00004 -0.00007 -0.00003 -3.12546 D5 -1.03712 0.00000 0.00002 -0.00003 -0.00001 -1.03713 D6 1.06800 -0.00000 0.00005 -0.00013 -0.00008 1.06792 D7 1.06965 0.00000 0.00004 -0.00009 -0.00006 1.06960 D8 -3.12522 0.00000 0.00002 -0.00006 -0.00004 -3.12526 D9 -1.02010 -0.00000 0.00005 -0.00016 -0.00011 -1.02021 D10 -1.05633 0.00000 0.00001 -0.00005 -0.00003 -1.05636 D11 1.03198 0.00000 -0.00000 -0.00001 -0.00002 1.03196 D12 3.13710 -0.00000 0.00003 -0.00011 -0.00008 3.13701 D13 -1.78023 -0.00310 0.00000 0.00000 -0.00000 -1.78024 D14 1.38532 -0.00168 -0.00005 0.00011 0.00006 1.38538 D15 -3.11546 0.00154 -0.00005 0.00013 0.00007 -3.11539 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001148 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-1.343992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.45 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5115 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3626 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1991 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4504 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R10 R(5,8) 1.091 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1997 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9194 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.0594 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.0903 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.3117 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4787 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.8976 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2263 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9257 -DE/DX = 0.0 ! ! A9 A(2,3,11) 113.9805 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.0787 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6377 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.6983 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8268 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4868 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4889 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6384 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.5357 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.6981 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.4365 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.8004 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -176.7666 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -55.7127 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 62.5386 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.074 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -59.4227 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 61.1917 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.2866 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.0621 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.4477 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.5232 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 59.1281 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.7425 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -101.9999 -DE/DX = -0.0031 ! ! D14 D(1,2,3,11) 79.3729 -DE/DX = -0.0017 ! ! D15 D(2,3,4,11) -178.503 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02709182 RMS(Int)= 0.00906976 Iteration 2 RMS(Cart)= 0.00062563 RMS(Int)= 0.00906265 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00906265 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00906265 Iteration 1 RMS(Cart)= 0.00957241 RMS(Int)= 0.00319016 Iteration 2 RMS(Cart)= 0.00337409 RMS(Int)= 0.00353520 Iteration 3 RMS(Cart)= 0.00118802 RMS(Int)= 0.00379723 Iteration 4 RMS(Cart)= 0.00041817 RMS(Int)= 0.00390282 Iteration 5 RMS(Cart)= 0.00014717 RMS(Int)= 0.00394146 Iteration 6 RMS(Cart)= 0.00005179 RMS(Int)= 0.00395523 Iteration 7 RMS(Cart)= 0.00001823 RMS(Int)= 0.00396010 Iteration 8 RMS(Cart)= 0.00000641 RMS(Int)= 0.00396181 Iteration 9 RMS(Cart)= 0.00000226 RMS(Int)= 0.00396242 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00396263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798227 0.013954 0.832316 2 8 0 0.383249 0.832319 1.024516 3 6 0 0.773279 1.032814 2.314662 4 8 0 0.466090 2.005777 2.944790 5 6 0 -1.012319 -0.151878 -0.654733 6 1 0 -1.907618 -0.752226 -0.832008 7 1 0 -1.145463 0.818210 -1.135688 8 1 0 -0.161113 -0.655522 -1.115439 9 1 0 -0.646968 -0.952988 1.322784 10 1 0 -1.643669 0.522090 1.304364 11 6 0 1.565967 -0.049525 2.866058 12 6 0 2.219097 -0.940514 3.333952 13 1 0 2.802681 -1.722511 3.758185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450017 0.000000 3 C 2.388526 1.362643 0.000000 4 O 3.166765 2.251958 1.199201 0.000000 5 C 1.511506 2.395022 3.661852 4.449464 0.000000 6 H 2.141905 3.347467 4.502789 5.244547 1.092431 7 H 2.154168 2.646439 3.953800 4.545076 1.090924 8 H 2.155890 2.662594 3.935627 4.895033 1.091081 9 H 1.094721 2.082698 2.635210 3.553039 2.164678 10 H 1.093527 2.069530 2.668928 3.056698 2.165847 11 C 3.119223 2.359608 1.450466 2.332423 4.365089 12 C 4.034035 3.441914 2.650164 3.450379 5.193612 13 H 4.954045 4.455755 3.714034 4.474528 6.041106 6 7 8 9 10 6 H 0.000000 7 H 1.771827 0.000000 8 H 1.771994 1.772355 0.000000 9 H 2.504531 3.070785 2.503891 0.000000 10 H 2.501527 2.507937 3.072488 1.780339 0.000000 11 C 5.122039 4.911088 4.382049 2.845175 3.614885 12 C 5.866895 5.864389 5.054078 3.501325 4.602108 13 H 6.648177 6.781821 5.802995 4.292252 5.552432 11 12 13 11 C 0.000000 12 C 1.199735 0.000000 13 H 2.263677 1.063985 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6433539 1.7044932 1.3286260 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.7164748165 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.04D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.008130 0.003808 -0.003053 Rot= 0.999966 -0.005018 0.000482 -0.006567 Ang= -0.95 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) = -344.617587622 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0039 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 6 0.000365073 -0.000616798 0.000229743 2 8 0.002212798 0.002040171 -0.001536234 3 6 -0.008285721 -0.004810226 0.003238515 4 8 0.003704725 0.002148477 -0.000886870 5 6 0.000126646 -0.000007890 0.000001856 6 1 0.000002342 0.000006643 0.000031375 7 1 -0.000006296 -0.000017900 0.000026345 8 1 -0.000033527 0.000021415 -0.000007054 9 1 0.000189709 0.000036702 0.000001685 10 1 0.000026951 -0.000087091 0.000065479 11 6 0.001774879 0.001345108 -0.001205608 12 6 0.000038870 0.000000215 0.000019880 13 1 -0.000116450 -0.000058826 0.000020889 ------------------------------------------------------------------- Cartesian Forces: Max 0.008285721 RMS 0.001893947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004431260 RMS 0.000865751 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00247 0.00357 0.02436 0.03130 0.04135 Eigenvalues --- 0.04570 0.04721 0.04847 0.05320 0.06592 Eigenvalues --- 0.08194 0.10379 0.13780 0.13927 0.14971 Eigenvalues --- 0.16482 0.16757 0.18300 0.23752 0.24840 Eigenvalues --- 0.28573 0.31828 0.33801 0.34201 0.34572 Eigenvalues --- 0.34688 0.35040 0.35287 0.38052 0.44953 Eigenvalues --- 0.91564 1.060711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.17207258D-04 EMin= 2.47191325D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01980321 RMS(Int)= 0.00022661 Iteration 2 RMS(Cart)= 0.00029011 RMS(Int)= 0.00011097 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011097 Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000944 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000971 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74013 -0.00022 0.00000 0.00044 0.00044 2.74058 R2 2.85633 -0.00006 0.00000 -0.00035 -0.00035 2.85599 R3 2.06872 -0.00001 0.00000 0.00041 0.00041 2.06913 R4 2.06647 -0.00003 0.00000 -0.00002 -0.00002 2.06645 R5 2.57502 0.00010 0.00000 0.00236 0.00236 2.57738 R6 2.26616 0.00033 0.00000 -0.00036 -0.00036 2.26580 R7 2.74098 -0.00047 0.00000 -0.00159 -0.00159 2.73939 R8 2.06439 -0.00001 0.00000 -0.00018 -0.00018 2.06421 R9 2.06155 -0.00003 0.00000 0.00001 0.00001 2.06156 R10 2.06184 -0.00003 0.00000 0.00001 0.00001 2.06186 R11 2.26717 0.00002 0.00000 0.00007 0.00007 2.26724 R12 2.01064 -0.00001 0.00000 -0.00006 -0.00006 2.01058 A1 1.88361 0.00000 0.00000 0.00074 0.00074 1.88435 A2 1.90343 -0.00016 0.00000 -0.00276 -0.00276 1.90067 A3 1.88649 0.00005 0.00000 0.00177 0.00177 1.88826 A4 1.94276 0.00006 0.00000 -0.00039 -0.00040 1.94236 A5 1.94568 0.00005 0.00000 0.00051 0.00051 1.94619 A6 1.90060 -0.00001 0.00000 0.00012 0.00012 1.90072 A7 2.02836 -0.00111 0.00000 -0.00765 -0.00765 2.02071 A8 2.14547 0.00092 0.00000 0.00357 0.00314 2.14860 A9 1.98948 -0.00085 0.00000 -0.00586 -0.00629 1.98319 A10 2.14798 0.00002 0.00000 0.00345 0.00302 2.15100 A11 1.91349 -0.00005 0.00000 -0.00019 -0.00019 1.91330 A12 1.93207 -0.00002 0.00000 -0.00013 -0.00013 1.93193 A13 1.93431 0.00005 0.00000 0.00034 0.00034 1.93465 A14 1.89348 0.00002 0.00000 0.00022 0.00022 1.89371 A15 1.89355 0.00001 0.00000 0.00028 0.00028 1.89383 A16 1.89603 -0.00000 0.00000 -0.00053 -0.00053 1.89550 A17 3.15096 -0.00013 0.00000 -0.00219 -0.00219 3.14877 A18 3.15378 -0.00009 0.00000 -0.00094 -0.00094 3.15284 A19 3.14930 0.00032 0.00000 0.00541 0.00541 3.15471 A20 3.13823 0.00014 0.00000 0.00004 0.00004 3.13827 D1 -3.08470 -0.00005 0.00000 -0.01752 -0.01752 -3.10223 D2 -0.97188 -0.00007 0.00000 -0.01917 -0.01917 -0.99106 D3 1.09194 -0.00014 0.00000 -0.01957 -0.01957 1.07237 D4 -3.12546 -0.00008 0.00000 -0.00463 -0.00463 -3.13009 D5 -1.03714 -0.00010 0.00000 -0.00455 -0.00455 -1.04169 D6 1.06792 -0.00008 0.00000 -0.00507 -0.00507 1.06284 D7 1.06960 0.00008 0.00000 -0.00147 -0.00147 1.06813 D8 -3.12526 0.00006 0.00000 -0.00140 -0.00140 -3.12666 D9 -1.02021 0.00007 0.00000 -0.00192 -0.00192 -1.02213 D10 -1.05636 0.00002 0.00000 -0.00170 -0.00170 -1.05807 D11 1.03196 -0.00000 0.00000 -0.00163 -0.00163 1.03033 D12 3.13701 0.00001 0.00000 -0.00215 -0.00215 3.13486 D13 -1.67552 -0.00343 0.00000 0.00000 0.00000 -1.67552 D14 1.44226 0.00065 0.00000 0.05322 0.05308 1.49534 D15 3.11563 0.00443 0.00000 0.05790 0.05802 -3.10953 Item Value Threshold Converged? Maximum Force 0.002725 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.056434 0.001800 NO RMS Displacement 0.019846 0.001200 NO Predicted change in Energy=-1.600742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805540 0.014225 0.828497 2 8 0 0.391209 0.808798 1.027682 3 6 0 0.757540 1.014357 2.325277 4 8 0 0.460787 1.999232 2.941382 5 6 0 -1.014741 -0.148514 -0.659403 6 1 0 -1.918370 -0.734789 -0.840863 7 1 0 -1.130205 0.823516 -1.141019 8 1 0 -0.169178 -0.665074 -1.116198 9 1 0 -0.673371 -0.955351 1.319764 10 1 0 -1.644232 0.537082 1.296467 11 6 0 1.570988 -0.052050 2.875267 12 6 0 2.237554 -0.933622 3.342138 13 1 0 2.832545 -1.707809 3.764769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450251 0.000000 3 C 2.384080 1.363893 0.000000 4 O 3.163561 2.254821 1.199010 0.000000 5 C 1.511323 2.395704 3.660815 4.444732 0.000000 6 H 2.141536 3.347876 4.499383 5.238381 1.092333 7 H 2.153916 2.649185 3.951609 4.536470 1.090929 8 H 2.155978 2.661307 3.939930 4.894827 1.091088 9 H 1.094938 2.081073 2.634068 3.556054 2.164399 10 H 1.093517 2.071012 2.656078 3.045444 2.166039 11 C 3.137124 2.355102 1.449625 2.333383 4.380547 12 C 4.059215 3.435363 2.649353 3.452411 5.215952 13 H 4.982244 4.448041 3.713216 4.477204 6.066821 6 7 8 9 10 6 H 0.000000 7 H 1.771895 0.000000 8 H 1.772101 1.772029 0.000000 9 H 2.503394 3.070590 2.504473 0.000000 10 H 2.502196 2.507510 3.072769 1.780581 0.000000 11 C 5.143090 4.918700 4.397246 2.876229 3.630058 12 C 5.899893 5.876056 5.073582 3.544567 4.627742 13 H 6.688035 6.795421 5.824215 4.340010 5.583330 11 12 13 11 C 0.000000 12 C 1.199770 0.000000 13 H 2.263686 1.063953 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6804648 1.6937783 1.3247152 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.6117809004 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.04D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003156 -0.008819 0.002654 Rot= 0.999999 -0.000349 0.000228 -0.000993 Ang= -0.12 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) = -344.617748849 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0039 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 6 0.000404119 -0.000756338 0.000033691 2 8 -0.000270310 0.001257639 -0.000130723 3 6 -0.001232746 -0.001192006 0.000395018 4 8 0.001050314 0.000583654 -0.000248627 5 6 0.000105046 0.000091239 -0.000061160 6 1 -0.000027002 -0.000023270 -0.000032556 7 1 -0.000036948 -0.000006468 0.000018021 8 1 -0.000036845 -0.000025501 0.000040184 9 1 -0.000022173 0.000032411 -0.000066846 10 1 0.000014948 -0.000056070 -0.000040289 11 6 0.000058940 0.000078641 0.000081039 12 6 -0.000021824 0.000015849 0.000019281 13 1 0.000014480 0.000000219 -0.000007034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257639 RMS 0.000425769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439002 RMS 0.000274465 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 45 out of 61 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= -1.61D-04 DEPred=-1.60D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 7.5944D-01 2.5982D-01 Trust test= 1.01D+00 RLast= 8.66D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00354 0.02436 0.03123 0.04136 Eigenvalues --- 0.04585 0.04666 0.04810 0.05317 0.06591 Eigenvalues --- 0.08198 0.10384 0.13780 0.13927 0.14970 Eigenvalues --- 0.16537 0.16813 0.18480 0.23781 0.24875 Eigenvalues --- 0.28602 0.31841 0.33802 0.34202 0.34572 Eigenvalues --- 0.34687 0.35013 0.35282 0.38052 0.45068 Eigenvalues --- 0.91546 1.060711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.80061938D-06 EMin= 2.46731163D-03 Quartic linear search produced a step of 0.01820. Iteration 1 RMS(Cart)= 0.00836809 RMS(Int)= 0.00001767 Iteration 2 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74058 0.00009 0.00001 0.00007 0.00008 2.74066 R2 2.85599 0.00003 -0.00001 0.00012 0.00012 2.85610 R3 2.06913 -0.00006 0.00001 -0.00015 -0.00014 2.06899 R4 2.06645 -0.00006 -0.00000 -0.00017 -0.00017 2.06627 R5 2.57738 0.00011 0.00004 -0.00020 -0.00016 2.57723 R6 2.26580 0.00009 -0.00001 0.00021 0.00020 2.26600 R7 2.73939 -0.00000 -0.00003 -0.00010 -0.00013 2.73927 R8 2.06421 0.00004 -0.00000 0.00015 0.00015 2.06436 R9 2.06156 -0.00001 0.00000 -0.00007 -0.00007 2.06149 R10 2.06186 -0.00003 0.00000 -0.00012 -0.00012 2.06173 R11 2.26724 -0.00001 0.00000 -0.00000 0.00000 2.26724 R12 2.01058 0.00001 -0.00000 0.00001 0.00000 2.01058 A1 1.88435 -0.00012 0.00001 -0.00094 -0.00093 1.88342 A2 1.90067 0.00006 -0.00005 0.00030 0.00025 1.90093 A3 1.88826 0.00007 0.00003 0.00066 0.00069 1.88895 A4 1.94236 0.00000 -0.00001 -0.00000 -0.00001 1.94235 A5 1.94619 -0.00001 0.00001 -0.00022 -0.00021 1.94597 A6 1.90072 0.00000 0.00000 0.00023 0.00023 1.90095 A7 2.02071 0.00042 -0.00014 0.00200 0.00186 2.02257 A8 2.14860 0.00002 0.00006 0.00008 0.00013 2.14873 A9 1.98319 0.00018 -0.00011 0.00088 0.00075 1.98395 A10 2.15100 -0.00022 0.00005 -0.00097 -0.00093 2.15007 A11 1.91330 0.00004 -0.00000 0.00003 0.00003 1.91333 A12 1.93193 -0.00001 -0.00000 0.00001 0.00000 1.93194 A13 1.93465 -0.00003 0.00001 -0.00020 -0.00020 1.93445 A14 1.89371 -0.00002 0.00000 -0.00013 -0.00013 1.89358 A15 1.89383 -0.00002 0.00001 -0.00024 -0.00023 1.89360 A16 1.89550 0.00004 -0.00001 0.00054 0.00053 1.89603 A17 3.14877 0.00003 -0.00004 0.00026 0.00022 3.14899 A18 3.15284 -0.00001 -0.00002 -0.00005 -0.00007 3.15277 A19 3.15471 -0.00001 0.00010 -0.00032 -0.00022 3.15448 A20 3.13827 -0.00002 0.00000 -0.00034 -0.00034 3.13793 D1 -3.10223 -0.00004 -0.00032 -0.01059 -0.01091 -3.11314 D2 -0.99106 -0.00007 -0.00035 -0.01098 -0.01133 -1.00239 D3 1.07237 0.00000 -0.00036 -0.01016 -0.01052 1.06185 D4 -3.13009 -0.00000 -0.00008 -0.00093 -0.00101 -3.13110 D5 -1.04169 -0.00001 -0.00008 -0.00107 -0.00115 -1.04284 D6 1.06284 0.00001 -0.00009 -0.00053 -0.00062 1.06223 D7 1.06813 -0.00001 -0.00003 -0.00070 -0.00073 1.06740 D8 -3.12666 -0.00001 -0.00003 -0.00084 -0.00087 -3.12753 D9 -1.02213 0.00001 -0.00003 -0.00030 -0.00034 -1.02246 D10 -1.05807 0.00000 -0.00003 -0.00084 -0.00087 -1.05894 D11 1.03033 -0.00001 -0.00003 -0.00098 -0.00101 1.02932 D12 3.13486 0.00002 -0.00004 -0.00044 -0.00048 3.13439 D13 -1.67552 -0.00144 0.00000 0.00000 0.00000 -1.67552 D14 1.49534 -0.00071 0.00097 0.00057 0.00154 1.49688 D15 -3.10953 0.00079 0.00106 0.00059 0.00165 -3.10788 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.023112 0.001800 NO RMS Displacement 0.008368 0.001200 NO Predicted change in Energy=-1.467945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804353 0.009087 0.827109 2 8 0 0.393913 0.801549 1.025898 3 6 0 0.759977 1.012364 2.322637 4 8 0 0.465247 2.000868 2.934091 5 6 0 -1.018291 -0.144797 -0.661123 6 1 0 -1.922499 -0.730123 -0.843241 7 1 0 -1.135522 0.830037 -1.136523 8 1 0 -0.174275 -0.658860 -1.123404 9 1 0 -0.671270 -0.963372 1.312222 10 1 0 -1.641230 0.529793 1.300477 11 6 0 1.572304 -0.051802 2.878420 12 6 0 2.238219 -0.931252 3.350197 13 1 0 2.832766 -1.703492 3.777000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450294 0.000000 3 C 2.385434 1.363810 0.000000 4 O 3.165193 2.254918 1.199117 0.000000 5 C 1.511385 2.394980 3.661159 4.441883 0.000000 6 H 2.141670 3.347457 4.500525 5.237163 1.092413 7 H 2.153946 2.648782 3.948664 4.528047 1.090894 8 H 2.155842 2.659912 3.942210 4.893507 1.091022 9 H 1.094861 2.081235 2.640632 3.564947 2.164389 10 H 1.093424 2.071485 2.653955 3.044667 2.165872 11 C 3.140077 2.355557 1.449558 2.332837 4.387277 12 C 4.062937 3.436048 2.649287 3.451652 5.226285 13 H 4.986323 4.448797 3.713152 4.476374 6.079235 6 7 8 9 10 6 H 0.000000 7 H 1.771848 0.000000 8 H 1.771965 1.772282 0.000000 9 H 2.503198 3.070537 2.504397 0.000000 10 H 2.502405 2.506962 3.072468 1.780590 0.000000 11 C 5.150197 4.922370 4.408362 2.884018 3.626976 12 C 5.910749 5.883445 5.089935 3.552393 4.624513 13 H 6.701240 6.805055 5.843587 4.347548 5.580086 11 12 13 11 C 0.000000 12 C 1.199770 0.000000 13 H 2.263689 1.063955 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6971126 1.6894851 1.3232753 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.5704121200 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.03D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001396 -0.006618 -0.000017 Rot= 0.999999 0.000983 0.000049 0.000797 Ang= 0.15 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) = -344.617750494 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0039 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 6 0.000490687 -0.000725530 -0.000057402 2 8 -0.000293512 0.001282133 -0.000077329 3 6 -0.001151449 -0.001061155 0.000507782 4 8 0.000950087 0.000502194 -0.000354958 5 6 -0.000033516 0.000000654 -0.000013803 6 1 0.000006099 -0.000005292 -0.000016945 7 1 -0.000000915 -0.000000882 0.000005892 8 1 0.000000439 -0.000011200 0.000001977 9 1 0.000002506 0.000020120 -0.000010816 10 1 0.000007178 0.000003942 -0.000002099 11 6 0.000030157 -0.000014360 0.000006900 12 6 -0.000016243 0.000006740 0.000013247 13 1 0.000008483 0.000002637 -0.000002445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282133 RMS 0.000408286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001379088 RMS 0.000251350 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 45 out of 61 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= -1.64D-06 DEPred=-1.47D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 7.5944D-01 5.8208D-02 Trust test= 1.12D+00 RLast= 1.94D-02 DXMaxT set to 4.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00249 0.00372 0.02435 0.03088 0.04115 Eigenvalues --- 0.04521 0.04631 0.04805 0.05310 0.06588 Eigenvalues --- 0.08167 0.10386 0.13754 0.13923 0.14858 Eigenvalues --- 0.15010 0.16651 0.18099 0.24192 0.24846 Eigenvalues --- 0.28580 0.31830 0.33780 0.34205 0.34559 Eigenvalues --- 0.34697 0.35140 0.35337 0.38052 0.43980 Eigenvalues --- 0.91565 1.060661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.92896449D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04345 -0.04345 Iteration 1 RMS(Cart)= 0.00098337 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74066 0.00002 0.00000 -0.00007 -0.00007 2.74059 R2 2.85610 0.00003 0.00001 0.00008 0.00008 2.85618 R3 2.06899 -0.00002 -0.00001 -0.00006 -0.00007 2.06892 R4 2.06627 -0.00000 -0.00001 -0.00001 -0.00002 2.06625 R5 2.57723 0.00003 -0.00001 -0.00006 -0.00006 2.57716 R6 2.26600 -0.00000 0.00001 0.00001 0.00002 2.26602 R7 2.73927 0.00002 -0.00001 0.00005 0.00004 2.73931 R8 2.06436 0.00000 0.00001 -0.00000 0.00000 2.06436 R9 2.06149 -0.00000 -0.00000 -0.00001 -0.00001 2.06148 R10 2.06173 0.00000 -0.00001 0.00002 0.00001 2.06175 R11 2.26724 -0.00001 0.00000 -0.00001 -0.00001 2.26723 R12 2.01058 0.00000 0.00000 0.00000 0.00000 2.01059 A1 1.88342 0.00004 -0.00004 0.00014 0.00010 1.88352 A2 1.90093 -0.00001 0.00001 -0.00004 -0.00003 1.90089 A3 1.88895 -0.00002 0.00003 -0.00008 -0.00005 1.88891 A4 1.94235 -0.00001 -0.00000 -0.00001 -0.00001 1.94234 A5 1.94597 -0.00001 -0.00001 -0.00004 -0.00005 1.94593 A6 1.90095 0.00001 0.00001 0.00003 0.00004 1.90099 A7 2.02257 0.00014 0.00008 0.00082 0.00090 2.02347 A8 2.14873 -0.00003 0.00001 -0.00009 -0.00008 2.14865 A9 1.98395 0.00005 0.00003 0.00015 0.00018 1.98413 A10 2.15007 -0.00004 -0.00004 -0.00007 -0.00011 2.14996 A11 1.91333 0.00003 0.00000 0.00012 0.00012 1.91346 A12 1.93194 -0.00001 0.00000 -0.00005 -0.00005 1.93189 A13 1.93445 -0.00001 -0.00001 -0.00004 -0.00005 1.93440 A14 1.89358 -0.00001 -0.00001 0.00002 0.00002 1.89360 A15 1.89360 -0.00001 -0.00001 -0.00011 -0.00012 1.89348 A16 1.89603 0.00001 0.00002 0.00005 0.00007 1.89610 A17 3.14899 0.00003 0.00001 0.00047 0.00048 3.14947 A18 3.15277 0.00000 -0.00000 -0.00012 -0.00013 3.15264 A19 3.15448 -0.00000 -0.00001 0.00001 0.00001 3.15449 A20 3.13793 -0.00001 -0.00001 -0.00045 -0.00046 3.13747 D1 -3.11314 -0.00000 -0.00047 0.00007 -0.00040 -3.11354 D2 -1.00239 0.00000 -0.00049 0.00012 -0.00038 -1.00276 D3 1.06185 -0.00001 -0.00046 0.00008 -0.00037 1.06148 D4 -3.13110 -0.00000 -0.00004 -0.00001 -0.00006 -3.13115 D5 -1.04284 0.00000 -0.00005 0.00007 0.00002 -1.04282 D6 1.06223 0.00000 -0.00003 0.00007 0.00004 1.06227 D7 1.06740 -0.00000 -0.00003 -0.00004 -0.00007 1.06733 D8 -3.12753 0.00000 -0.00004 0.00004 0.00000 -3.12753 D9 -1.02246 -0.00000 -0.00001 0.00004 0.00003 -1.02243 D10 -1.05894 -0.00000 -0.00004 -0.00004 -0.00008 -1.05902 D11 1.02932 0.00000 -0.00004 0.00004 -0.00001 1.02932 D12 3.13439 0.00000 -0.00002 0.00004 0.00002 3.13441 D13 -1.67552 -0.00138 0.00000 0.00000 -0.00000 -1.67552 D14 1.49688 -0.00074 0.00007 0.00039 0.00045 1.49733 D15 -3.10788 0.00070 0.00007 0.00042 0.00049 -3.10739 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002465 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-9.616147D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804857 0.008764 0.826848 2 8 0 0.393643 0.800654 1.026240 3 6 0 0.760185 1.011828 2.322750 4 8 0 0.466016 2.000746 2.933826 5 6 0 -1.018650 -0.144481 -0.661514 6 1 0 -1.923011 -0.729422 -0.844115 7 1 0 -1.135409 0.830594 -1.136519 8 1 0 -0.174761 -0.658747 -1.123817 9 1 0 -0.672244 -0.963903 1.311591 10 1 0 -1.641604 0.529640 1.300238 11 6 0 1.572753 -0.052066 2.878759 12 6 0 2.238966 -0.930946 3.351168 13 1 0 2.833959 -1.702661 3.778304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450258 0.000000 3 C 2.386047 1.363776 0.000000 4 O 3.165828 2.254849 1.199128 0.000000 5 C 1.511427 2.395071 3.661576 4.442151 0.000000 6 H 2.141799 3.347573 4.501170 5.237758 1.092414 7 H 2.153944 2.648853 3.948755 4.527861 1.090886 8 H 2.155849 2.660015 3.942559 4.893666 1.091029 9 H 1.094826 2.081154 2.641555 3.566010 2.164392 10 H 1.093414 2.071413 2.654548 3.045460 2.165868 11 C 3.141190 2.355687 1.449580 2.332796 4.388331 12 C 4.064494 3.436415 2.649303 3.451427 5.228021 13 H 4.988091 4.449223 3.713170 4.476106 6.081324 6 7 8 9 10 6 H 0.000000 7 H 1.771855 0.000000 8 H 1.771894 1.772327 0.000000 9 H 2.503292 3.070502 2.504361 0.000000 10 H 2.502534 2.506909 3.072448 1.780578 0.000000 11 C 5.151599 4.922975 4.409363 2.885737 3.627975 12 C 5.912958 5.884621 5.091724 3.554730 4.625845 13 H 6.703933 6.806522 5.845762 4.350160 5.581634 11 12 13 11 C 0.000000 12 C 1.199767 0.000000 13 H 2.263689 1.063958 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6995155 1.6885368 1.3228221 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.5542013028 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.03D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000006 -0.000574 0.000261 Rot= 1.000000 0.000047 -0.000024 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) = -344.617750591 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0039 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 6 0.000478518 -0.000718086 -0.000021106 2 8 -0.000250625 0.001286763 -0.000136255 3 6 -0.001164360 -0.001057808 0.000500928 4 8 0.000937568 0.000487409 -0.000348941 5 6 -0.000004911 0.000000464 0.000001754 6 1 0.000002291 0.000000496 -0.000000051 7 1 0.000001357 -0.000000358 -0.000001365 8 1 0.000002199 -0.000000642 -0.000000762 9 1 0.000000044 0.000000581 -0.000000129 10 1 -0.000000960 0.000001375 0.000002254 11 6 0.000001442 -0.000000152 0.000001428 12 6 -0.000004194 -0.000001319 0.000003008 13 1 0.000001633 0.000001277 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286763 RMS 0.000406558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001369634 RMS 0.000248315 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 45 out of 61 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= -9.71D-08 DEPred=-9.62D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.52D-03 DXMaxT set to 4.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00249 0.00369 0.02420 0.03083 0.04113 Eigenvalues --- 0.04567 0.04659 0.04808 0.05301 0.06590 Eigenvalues --- 0.08134 0.10396 0.13748 0.13936 0.14708 Eigenvalues --- 0.15000 0.16642 0.18078 0.24247 0.24748 Eigenvalues --- 0.28619 0.31807 0.33780 0.34218 0.34564 Eigenvalues --- 0.34693 0.35094 0.35284 0.38053 0.43999 Eigenvalues --- 0.91645 1.060671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.48833324D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99837 0.00754 -0.00591 Iteration 1 RMS(Cart)= 0.00008361 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74059 -0.00000 0.00000 -0.00000 -0.00000 2.74059 R2 2.85618 -0.00000 0.00000 -0.00000 -0.00000 2.85618 R3 2.06892 -0.00000 -0.00000 -0.00000 -0.00000 2.06892 R4 2.06625 0.00000 -0.00000 0.00001 0.00001 2.06626 R5 2.57716 -0.00000 -0.00000 -0.00001 -0.00001 2.57715 R6 2.26602 -0.00001 0.00000 -0.00000 -0.00000 2.26602 R7 2.73931 0.00000 -0.00000 0.00001 0.00000 2.73931 R8 2.06436 -0.00000 0.00000 -0.00001 -0.00001 2.06436 R9 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R10 2.06175 0.00000 -0.00000 0.00001 0.00001 2.06175 R11 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 R12 2.01059 -0.00000 0.00000 -0.00000 -0.00000 2.01059 A1 1.88352 0.00000 -0.00001 0.00000 -0.00000 1.88352 A2 1.90089 0.00000 0.00000 -0.00000 0.00000 1.90089 A3 1.88891 -0.00000 0.00000 -0.00001 -0.00001 1.88890 A4 1.94234 0.00000 -0.00000 0.00000 0.00000 1.94234 A5 1.94593 0.00000 -0.00000 0.00001 0.00001 1.94594 A6 1.90099 -0.00000 0.00000 -0.00001 -0.00000 1.90098 A7 2.02347 0.00000 0.00001 0.00000 0.00001 2.02348 A8 2.14865 -0.00001 0.00000 -0.00001 -0.00001 2.14864 A9 1.98413 0.00001 0.00000 0.00002 0.00002 1.98415 A10 2.14996 -0.00002 -0.00001 -0.00001 -0.00001 2.14994 A11 1.91346 0.00000 -0.00000 0.00001 0.00001 1.91346 A12 1.93189 0.00000 0.00000 0.00001 0.00001 1.93190 A13 1.93440 -0.00000 -0.00000 -0.00001 -0.00001 1.93439 A14 1.89360 -0.00000 -0.00000 0.00001 0.00001 1.89360 A15 1.89348 0.00000 -0.00000 -0.00000 -0.00000 1.89347 A16 1.89610 -0.00000 0.00000 -0.00001 -0.00001 1.89609 A17 3.14947 0.00000 0.00000 0.00002 0.00002 3.14948 A18 3.15264 -0.00000 -0.00000 -0.00000 -0.00000 3.15264 A19 3.15449 0.00000 -0.00000 0.00005 0.00005 3.15454 A20 3.13747 -0.00000 -0.00000 -0.00008 -0.00008 3.13739 D1 -3.11354 0.00000 -0.00006 -0.00001 -0.00007 -3.11361 D2 -1.00276 0.00000 -0.00007 -0.00000 -0.00007 -1.00283 D3 1.06148 -0.00000 -0.00006 -0.00002 -0.00008 1.06140 D4 -3.13115 -0.00000 -0.00001 0.00001 0.00000 -3.13115 D5 -1.04282 0.00000 -0.00001 0.00003 0.00002 -1.04280 D6 1.06227 0.00000 -0.00000 0.00001 0.00001 1.06228 D7 1.06733 -0.00000 -0.00000 0.00001 0.00000 1.06733 D8 -3.12753 0.00000 -0.00001 0.00003 0.00002 -3.12750 D9 -1.02243 0.00000 -0.00000 0.00001 0.00001 -1.02243 D10 -1.05902 -0.00000 -0.00001 0.00000 -0.00000 -1.05902 D11 1.02932 0.00000 -0.00001 0.00002 0.00002 1.02934 D12 3.13441 -0.00000 -0.00000 0.00001 0.00000 3.13441 D13 -1.67552 -0.00137 0.00000 0.00000 -0.00000 -1.67552 D14 1.49733 -0.00075 0.00001 -0.00007 -0.00006 1.49728 D15 -3.10739 0.00068 0.00001 -0.00007 -0.00006 -3.10745 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-9.455197D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4503 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3638 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1991 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4496 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R10 R(5,8) 1.091 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1998 -DE/DX = 0.0 ! ! R12 R(12,13) 1.064 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9175 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.9131 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.2264 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.2881 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.4934 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.9186 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9362 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.1088 -DE/DX = 0.0 ! ! A9 A(2,3,11) 113.682 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.1835 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.633 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.6891 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8331 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.495 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4882 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6387 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.4512 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.633 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.739 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.7637 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.3927 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -57.4539 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 60.8182 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.4019 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -59.7492 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.8637 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.1533 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.194 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.5811 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.6771 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.9755 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.5884 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -96.0 -DE/DX = -0.0014 ! ! D14 D(1,2,3,11) 85.7909 -DE/DX = -0.0007 ! ! D15 D(2,3,4,11) -178.0403 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02717313 RMS(Int)= 0.00907876 Iteration 2 RMS(Cart)= 0.00060383 RMS(Int)= 0.00907183 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00907183 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00907183 Iteration 1 RMS(Cart)= 0.00961791 RMS(Int)= 0.00320003 Iteration 2 RMS(Cart)= 0.00339690 RMS(Int)= 0.00354648 Iteration 3 RMS(Cart)= 0.00119859 RMS(Int)= 0.00381018 Iteration 4 RMS(Cart)= 0.00042280 RMS(Int)= 0.00391669 Iteration 5 RMS(Cart)= 0.00014912 RMS(Int)= 0.00395575 Iteration 6 RMS(Cart)= 0.00005260 RMS(Int)= 0.00396971 Iteration 7 RMS(Cart)= 0.00001855 RMS(Int)= 0.00397465 Iteration 8 RMS(Cart)= 0.00000654 RMS(Int)= 0.00397640 Iteration 9 RMS(Cart)= 0.00000231 RMS(Int)= 0.00397702 Iteration 10 RMS(Cart)= 0.00000081 RMS(Int)= 0.00397723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818386 0.022211 0.822715 2 8 0 0.403975 0.775573 1.026784 3 6 0 0.761611 0.991887 2.324930 4 8 0 0.406049 1.950708 2.951375 5 6 0 -1.019075 -0.143934 -0.666093 6 1 0 -1.940617 -0.700244 -0.852391 7 1 0 -1.096630 0.828024 -1.155400 8 1 0 -0.187614 -0.692868 -1.110832 9 1 0 -0.725002 -0.947749 1.321917 10 1 0 -1.642612 0.577652 1.278565 11 6 0 1.593492 -0.056255 2.882336 12 6 0 2.275527 -0.922338 3.355826 13 1 0 2.884268 -1.682668 3.784028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450299 0.000000 3 C 2.386066 1.363774 0.000000 4 O 3.122424 2.254994 1.199248 0.000000 5 C 1.511433 2.395077 3.661577 4.416398 0.000000 6 H 2.141804 3.347603 4.501190 5.196443 1.092442 7 H 2.153995 2.648866 3.948748 4.514871 1.090935 8 H 2.155880 2.660018 3.942573 4.882873 1.091077 9 H 1.094873 2.081234 2.641636 3.512188 2.164436 10 H 1.093463 2.071494 2.654573 2.980031 2.165913 11 C 3.172594 2.355836 1.449596 2.332957 4.407328 12 C 4.108664 3.436575 2.649329 3.451510 5.257009 13 H 5.038416 4.449404 3.713204 4.476193 6.116156 6 7 8 9 10 6 H 0.000000 7 H 1.771929 0.000000 8 H 1.771967 1.772401 0.000000 9 H 2.503317 3.070599 2.504400 0.000000 10 H 2.502559 2.506984 3.072533 1.780657 0.000000 11 C 5.181972 4.931736 4.418484 2.933443 3.666918 12 C 5.961064 5.897997 5.105952 3.624997 4.681538 13 H 6.763213 6.822688 5.863089 4.430454 5.646152 11 12 13 11 C 0.000000 12 C 1.199777 0.000000 13 H 2.263708 1.063967 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7650790 1.6739243 1.3211241 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.5225380546 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.02D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007850 0.003185 -0.002829 Rot= 0.999965 -0.005116 0.000512 -0.006662 Ang= -0.96 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) = -344.617514545 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0039 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 6 -0.000440713 0.000376267 0.000242361 2 8 0.002695099 0.000352201 -0.001038867 3 6 -0.006724770 -0.003701123 0.002228557 4 8 0.002406484 0.001616195 -0.000360531 5 6 0.000130976 -0.000004241 0.000005149 6 1 0.000008491 0.000007501 0.000029741 7 1 -0.000010408 -0.000019775 0.000015404 8 1 -0.000031189 0.000021970 -0.000018267 9 1 0.000212091 0.000081746 -0.000011874 10 1 0.000041303 -0.000123498 0.000050477 11 6 0.001813344 0.001404641 -0.001183001 12 6 0.000012344 0.000047972 0.000016437 13 1 -0.000113051 -0.000059857 0.000024414 ------------------------------------------------------------------- Cartesian Forces: Max 0.006724770 RMS 0.001502599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003574846 RMS 0.000666422 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00369 0.02420 0.03083 0.04113 Eigenvalues --- 0.04565 0.04659 0.04808 0.05301 0.06590 Eigenvalues --- 0.08132 0.10397 0.13747 0.13936 0.14704 Eigenvalues --- 0.14999 0.16643 0.18071 0.24247 0.24747 Eigenvalues --- 0.28617 0.31807 0.33780 0.34218 0.34564 Eigenvalues --- 0.34693 0.35093 0.35284 0.38053 0.44014 Eigenvalues --- 0.91644 1.060671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.38972691D-04 EMin= 2.49158995D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02645585 RMS(Int)= 0.00028826 Iteration 2 RMS(Cart)= 0.00048520 RMS(Int)= 0.00012284 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012284 Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000622 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74067 -0.00015 0.00000 0.00065 0.00065 2.74131 R2 2.85619 -0.00005 0.00000 -0.00014 -0.00014 2.85605 R3 2.06901 -0.00006 0.00000 -0.00001 -0.00001 2.06900 R4 2.06635 -0.00007 0.00000 -0.00029 -0.00029 2.06605 R5 2.57716 -0.00010 0.00000 0.00123 0.00123 2.57839 R6 2.26625 0.00039 0.00000 0.00003 0.00003 2.26628 R7 2.73934 -0.00046 0.00000 -0.00159 -0.00159 2.73775 R8 2.06442 -0.00002 0.00000 -0.00010 -0.00010 2.06432 R9 2.06157 -0.00002 0.00000 -0.00007 -0.00007 2.06150 R10 2.06184 -0.00003 0.00000 -0.00003 -0.00003 2.06181 R11 2.26725 -0.00003 0.00000 0.00001 0.00001 2.26726 R12 2.01061 -0.00001 0.00000 -0.00006 -0.00006 2.01055 A1 1.88348 -0.00001 0.00000 -0.00019 -0.00019 1.88329 A2 1.90091 -0.00018 0.00000 -0.00290 -0.00291 1.89800 A3 1.88892 0.00008 0.00000 0.00241 0.00241 1.89132 A4 1.94235 0.00008 0.00000 -0.00025 -0.00026 1.94209 A5 1.94593 0.00004 0.00000 0.00049 0.00048 1.94641 A6 1.90099 -0.00001 0.00000 0.00044 0.00044 1.90143 A7 2.02345 -0.00089 0.00000 -0.00314 -0.00314 2.02031 A8 2.14873 0.00083 0.00000 0.00329 0.00281 2.15153 A9 1.98431 -0.00076 0.00000 -0.00411 -0.00460 1.97971 A10 2.15003 -0.00002 0.00000 0.00167 0.00119 2.15122 A11 1.91343 -0.00005 0.00000 0.00005 0.00005 1.91347 A12 1.93190 -0.00001 0.00000 -0.00003 -0.00003 1.93187 A13 1.93439 0.00006 0.00000 0.00006 0.00006 1.93445 A14 1.89362 0.00001 0.00000 0.00016 0.00016 1.89378 A15 1.89349 0.00000 0.00000 -0.00020 -0.00020 1.89329 A16 1.89610 -0.00001 0.00000 -0.00004 -0.00004 1.89606 A17 3.14948 -0.00005 0.00000 0.00002 0.00002 3.14950 A18 3.15264 -0.00007 0.00000 -0.00124 -0.00124 3.15140 A19 3.15454 0.00031 0.00000 0.00542 0.00542 3.15996 A20 3.13738 0.00013 0.00000 -0.00208 -0.00208 3.13531 D1 -3.11361 -0.00006 0.00000 -0.02861 -0.02861 3.14096 D2 -1.00284 -0.00007 0.00000 -0.03072 -0.03072 -1.03356 D3 1.06142 -0.00015 0.00000 -0.03046 -0.03047 1.03095 D4 -3.13115 -0.00009 0.00000 -0.00576 -0.00576 -3.13691 D5 -1.04280 -0.00011 0.00000 -0.00555 -0.00555 -1.04835 D6 1.06228 -0.00010 0.00000 -0.00557 -0.00557 1.05671 D7 1.06733 0.00009 0.00000 -0.00193 -0.00193 1.06540 D8 -3.12750 0.00007 0.00000 -0.00172 -0.00172 -3.12922 D9 -1.02242 0.00008 0.00000 -0.00175 -0.00175 -1.02417 D10 -1.05902 0.00002 0.00000 -0.00265 -0.00265 -1.06167 D11 1.02933 0.00000 0.00000 -0.00244 -0.00244 1.02689 D12 3.13441 0.00002 0.00000 -0.00247 -0.00247 3.13195 D13 -1.57080 -0.00153 0.00000 0.00000 0.00000 -1.57080 D14 1.55434 0.00174 0.00000 0.05631 0.05622 1.61056 D15 3.12359 0.00357 0.00000 0.06156 0.06163 -3.09796 Item Value Threshold Converged? Maximum Force 0.002811 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.067513 0.001800 NO RMS Displacement 0.026365 0.001200 NO Predicted change in Energy=-1.711801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826913 0.016103 0.816949 2 8 0 0.412089 0.739847 1.030094 3 6 0 0.749099 0.967701 2.332462 4 8 0 0.408779 1.944762 2.938903 5 6 0 -1.026004 -0.135415 -0.673556 6 1 0 -1.956470 -0.674159 -0.866694 7 1 0 -1.084962 0.841346 -1.155758 8 1 0 -0.203024 -0.695564 -1.120050 9 1 0 -0.753889 -0.959169 1.309137 10 1 0 -1.641003 0.584560 1.274592 11 6 0 1.601321 -0.059883 2.895205 12 6 0 2.297250 -0.911295 3.375061 13 1 0 2.918713 -1.658834 3.807415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450641 0.000000 3 C 2.384561 1.364425 0.000000 4 O 3.122395 2.257296 1.199265 0.000000 5 C 1.511357 2.395124 3.661147 4.408583 0.000000 6 H 2.141732 3.347728 4.500045 5.189964 1.092389 7 H 2.153877 2.651303 3.943022 4.496114 1.090898 8 H 2.155846 2.657421 3.948775 4.880648 1.091063 9 H 1.094869 2.079429 2.649339 3.527145 2.164183 10 H 1.093308 2.073422 2.641680 2.970133 2.166072 11 C 3.197067 2.352122 1.448754 2.332952 4.432222 12 C 4.142994 3.432051 2.648473 3.451610 5.295027 13 H 5.077205 4.444136 3.712330 4.476604 6.161225 6 7 8 9 10 6 H 0.000000 7 H 1.771960 0.000000 8 H 1.771784 1.772338 0.000000 9 H 2.502333 3.070370 2.504773 0.000000 10 H 2.503797 2.506336 3.072590 1.780805 0.000000 11 C 5.214124 4.943544 4.447699 2.978480 3.681624 12 C 6.011892 5.919411 5.148197 3.685076 4.707376 13 H 6.825268 6.849335 5.912110 4.496546 5.677941 11 12 13 11 C 0.000000 12 C 1.199784 0.000000 13 H 2.263691 1.063937 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8349477 1.6564594 1.3143493 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3494677844 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.01D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003851 -0.018464 0.003398 Rot= 1.000000 0.000832 0.000131 0.000020 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) = -344.617688139 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0039 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 6 -0.000213072 0.000304915 -0.000047941 2 8 0.000131510 -0.000638058 0.000181447 3 6 0.000390531 0.000436372 -0.000302055 4 8 -0.000375951 -0.000112742 0.000227465 5 6 0.000019621 -0.000010784 -0.000008539 6 1 -0.000017376 -0.000002687 -0.000004348 7 1 -0.000010295 0.000000793 -0.000000814 8 1 -0.000009347 0.000009948 0.000003390 9 1 -0.000006696 0.000017522 -0.000021597 10 1 0.000022693 -0.000001230 -0.000010846 11 6 0.000063923 -0.000026372 -0.000016381 12 6 0.000016853 0.000028637 -0.000009952 13 1 -0.000012393 -0.000006313 0.000010172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638058 RMS 0.000178827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581678 RMS 0.000112286 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 46 out of 61 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= -1.74D-04 DEPred=-1.71D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.93D-02 DXNew= 7.5944D-01 2.9802D-01 Trust test= 1.01D+00 RLast= 9.93D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00369 0.02420 0.03082 0.04109 Eigenvalues --- 0.04514 0.04627 0.04801 0.05300 0.06593 Eigenvalues --- 0.08138 0.10397 0.13752 0.13936 0.14803 Eigenvalues --- 0.14999 0.16643 0.18077 0.24235 0.24737 Eigenvalues --- 0.28628 0.31815 0.33780 0.34219 0.34564 Eigenvalues --- 0.34694 0.35086 0.35274 0.38053 0.44009 Eigenvalues --- 0.91621 1.060671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.44258817D-07 EMin= 2.49102570D-03 Quartic linear search produced a step of 0.02755. Iteration 1 RMS(Cart)= 0.00303829 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74131 0.00004 0.00002 -0.00000 0.00002 2.74133 R2 2.85605 0.00001 -0.00000 0.00004 0.00003 2.85608 R3 2.06900 -0.00003 -0.00000 -0.00009 -0.00009 2.06891 R4 2.06605 -0.00002 -0.00001 -0.00006 -0.00007 2.06599 R5 2.57839 -0.00001 0.00003 -0.00029 -0.00025 2.57814 R6 2.26628 0.00013 0.00000 0.00015 0.00015 2.26643 R7 2.73775 0.00004 -0.00004 0.00017 0.00013 2.73788 R8 2.06432 0.00002 -0.00000 0.00005 0.00005 2.06436 R9 2.06150 0.00000 -0.00000 -0.00001 -0.00001 2.06149 R10 2.06181 -0.00001 -0.00000 -0.00003 -0.00003 2.06178 R11 2.26726 -0.00001 0.00000 -0.00001 -0.00001 2.26725 R12 2.01055 0.00000 -0.00000 0.00000 0.00000 2.01055 A1 1.88329 0.00003 -0.00001 0.00006 0.00005 1.88334 A2 1.89800 -0.00000 -0.00008 0.00010 0.00002 1.89802 A3 1.89132 -0.00002 0.00007 -0.00013 -0.00006 1.89127 A4 1.94209 -0.00001 -0.00001 0.00002 0.00001 1.94210 A5 1.94641 -0.00001 0.00001 -0.00014 -0.00013 1.94629 A6 1.90143 0.00001 0.00001 0.00010 0.00011 1.90153 A7 2.02031 0.00017 -0.00009 0.00124 0.00115 2.02146 A8 2.15153 0.00007 0.00008 0.00016 0.00023 2.15176 A9 1.97971 -0.00004 -0.00013 0.00005 -0.00009 1.97962 A10 2.15122 -0.00002 0.00003 -0.00021 -0.00019 2.15102 A11 1.91347 -0.00000 0.00000 -0.00007 -0.00007 1.91340 A12 1.93187 0.00000 -0.00000 0.00003 0.00003 1.93190 A13 1.93445 0.00000 0.00000 0.00004 0.00004 1.93449 A14 1.89378 -0.00001 0.00000 -0.00005 -0.00004 1.89374 A15 1.89329 0.00000 -0.00001 -0.00001 -0.00002 1.89327 A16 1.89606 0.00000 -0.00000 0.00006 0.00006 1.89612 A17 3.14950 0.00003 0.00000 0.00054 0.00054 3.15004 A18 3.15140 0.00000 -0.00003 -0.00008 -0.00011 3.15128 A19 3.15996 0.00000 0.00015 -0.00007 0.00008 3.16004 A20 3.13531 0.00002 -0.00006 0.00034 0.00028 3.13559 D1 3.14096 -0.00002 -0.00079 -0.00332 -0.00411 3.13685 D2 -1.03356 -0.00001 -0.00085 -0.00321 -0.00406 -1.03762 D3 1.03095 -0.00001 -0.00084 -0.00312 -0.00395 1.02700 D4 -3.13691 0.00001 -0.00016 -0.00059 -0.00075 -3.13766 D5 -1.04835 0.00000 -0.00015 -0.00068 -0.00083 -1.04918 D6 1.05671 0.00001 -0.00015 -0.00055 -0.00070 1.05600 D7 1.06540 -0.00000 -0.00005 -0.00075 -0.00081 1.06460 D8 -3.12922 -0.00001 -0.00005 -0.00084 -0.00089 -3.13011 D9 -1.02417 -0.00001 -0.00005 -0.00071 -0.00076 -1.02493 D10 -1.06167 0.00000 -0.00007 -0.00079 -0.00086 -1.06253 D11 1.02689 -0.00001 -0.00007 -0.00088 -0.00094 1.02595 D12 3.13195 -0.00000 -0.00007 -0.00075 -0.00082 3.13113 D13 -1.57080 0.00058 0.00000 0.00000 0.00000 -1.57080 D14 1.61056 0.00038 0.00155 0.00011 0.00165 1.61221 D15 -3.09796 -0.00022 0.00170 0.00011 0.00181 -3.09616 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008690 0.001800 NO RMS Displacement 0.003038 0.001200 NO Predicted change in Energy=-3.395486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826920 0.014289 0.816318 2 8 0 0.412851 0.736568 1.030013 3 6 0 0.749749 0.966608 2.331885 4 8 0 0.410781 1.945399 2.936447 5 6 0 -1.027297 -0.134104 -0.674347 6 1 0 -1.958016 -0.672368 -0.867744 7 1 0 -1.086650 0.843649 -1.154474 8 1 0 -0.204809 -0.693429 -1.122735 9 1 0 -0.754395 -0.961973 1.306508 10 1 0 -1.640153 0.582613 1.275566 11 6 0 1.602094 -0.060059 2.896286 12 6 0 2.298160 -0.910287 3.378025 13 1 0 2.919591 -1.656906 3.812013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450650 0.000000 3 C 2.385318 1.364291 0.000000 4 O 3.123465 2.257381 1.199345 0.000000 5 C 1.511374 2.395190 3.661541 4.407973 0.000000 6 H 2.141714 3.347774 4.500651 5.189968 1.092415 7 H 2.153907 2.651782 3.942357 4.493526 1.090892 8 H 2.155879 2.657201 3.949849 4.880505 1.091047 9 H 1.094821 2.079412 2.652031 3.530884 2.164169 10 H 1.093274 2.073361 2.641003 2.970192 2.165972 11 C 3.198734 2.351996 1.448821 2.332960 4.434929 12 C 4.145275 3.432154 2.648532 3.451396 5.299324 13 H 5.079708 4.444321 3.712387 4.476310 6.166383 6 7 8 9 10 6 H 0.000000 7 H 1.771949 0.000000 8 H 1.771779 1.772360 0.000000 9 H 2.501989 3.070358 2.505072 0.000000 10 H 2.503955 2.505912 3.072514 1.780806 0.000000 11 C 5.217013 4.945167 4.451807 2.982261 3.681294 12 C 6.016493 5.922564 5.154485 3.689436 4.707376 13 H 6.830849 6.853374 5.919620 4.500962 5.678052 11 12 13 11 C 0.000000 12 C 1.199779 0.000000 13 H 2.263687 1.063937 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8419695 1.6545838 1.3135798 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3249635111 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.01D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000465 -0.002577 0.000194 Rot= 1.000000 0.000344 -0.000009 0.000279 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) = -344.617688498 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0039 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 6 -0.000204813 0.000348791 -0.000019300 2 8 0.000086121 -0.000636071 0.000100631 3 6 0.000556165 0.000530693 -0.000248359 4 8 -0.000437727 -0.000239646 0.000166590 5 6 0.000002425 -0.000009889 0.000002317 6 1 -0.000003058 0.000001877 -0.000000053 7 1 -0.000001530 0.000001675 -0.000002304 8 1 -0.000000823 0.000004506 0.000000872 9 1 0.000001807 0.000001056 -0.000000881 10 1 -0.000000035 -0.000000316 -0.000003034 11 6 -0.000006188 -0.000007216 0.000008193 12 6 0.000014671 0.000007721 -0.000009454 13 1 -0.000007014 -0.000003181 0.000004783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636071 RMS 0.000197179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644475 RMS 0.000116967 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 46 out of 61 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= -3.59D-07 DEPred=-3.40D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.94D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00248 0.00368 0.02409 0.03099 0.04120 Eigenvalues --- 0.04498 0.04609 0.04798 0.05302 0.06600 Eigenvalues --- 0.08137 0.10398 0.13765 0.13927 0.14386 Eigenvalues --- 0.14997 0.16633 0.18076 0.24110 0.24744 Eigenvalues --- 0.28568 0.31754 0.33774 0.34208 0.34569 Eigenvalues --- 0.34687 0.35073 0.35235 0.38052 0.43946 Eigenvalues --- 0.91263 1.060651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.55568048D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02277 -0.02277 Iteration 1 RMS(Cart)= 0.00007895 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74133 0.00001 0.00000 0.00001 0.00001 2.74134 R2 2.85608 -0.00000 0.00000 -0.00001 -0.00001 2.85608 R3 2.06891 -0.00000 -0.00000 -0.00000 -0.00000 2.06891 R4 2.06599 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R5 2.57814 0.00000 -0.00001 -0.00001 -0.00002 2.57812 R6 2.26643 0.00001 0.00000 0.00001 0.00001 2.26645 R7 2.73788 0.00000 0.00000 0.00001 0.00002 2.73789 R8 2.06436 0.00000 0.00000 0.00000 0.00000 2.06437 R9 2.06149 0.00000 -0.00000 0.00001 0.00001 2.06150 R10 2.06178 -0.00000 -0.00000 -0.00001 -0.00001 2.06177 R11 2.26725 -0.00000 -0.00000 0.00000 -0.00000 2.26725 R12 2.01055 0.00000 0.00000 0.00000 0.00000 2.01055 A1 1.88334 0.00001 0.00000 0.00004 0.00004 1.88338 A2 1.89802 -0.00000 0.00000 -0.00002 -0.00002 1.89799 A3 1.89127 -0.00000 -0.00000 -0.00000 -0.00000 1.89126 A4 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A5 1.94629 -0.00000 -0.00000 -0.00002 -0.00002 1.94627 A6 1.90153 0.00000 0.00000 0.00001 0.00001 1.90155 A7 2.02146 0.00002 0.00003 0.00007 0.00010 2.02156 A8 2.15176 0.00001 0.00001 0.00002 0.00003 2.15179 A9 1.97962 -0.00001 -0.00000 -0.00000 -0.00001 1.97961 A10 2.15102 0.00001 -0.00000 -0.00002 -0.00002 2.15100 A11 1.91340 -0.00000 -0.00000 -0.00002 -0.00002 1.91338 A12 1.93190 0.00000 0.00000 0.00001 0.00001 1.93191 A13 1.93449 0.00000 0.00000 0.00002 0.00002 1.93451 A14 1.89374 -0.00000 -0.00000 -0.00002 -0.00002 1.89371 A15 1.89327 0.00000 -0.00000 0.00003 0.00003 1.89330 A16 1.89612 -0.00000 0.00000 -0.00001 -0.00001 1.89611 A17 3.15004 0.00000 0.00001 -0.00001 0.00000 3.15005 A18 3.15128 0.00000 -0.00000 0.00002 0.00002 3.15130 A19 3.16004 -0.00000 0.00000 -0.00016 -0.00015 3.15989 A20 3.13559 0.00001 0.00001 0.00034 0.00034 3.13593 D1 3.13685 -0.00000 -0.00009 0.00003 -0.00006 3.13679 D2 -1.03762 0.00000 -0.00009 0.00004 -0.00005 -1.03767 D3 1.02700 0.00000 -0.00009 0.00004 -0.00005 1.02694 D4 -3.13766 0.00000 -0.00002 -0.00002 -0.00004 -3.13769 D5 -1.04918 -0.00000 -0.00002 -0.00005 -0.00007 -1.04925 D6 1.05600 -0.00000 -0.00002 -0.00005 -0.00007 1.05593 D7 1.06460 0.00000 -0.00002 -0.00001 -0.00003 1.06457 D8 -3.13011 -0.00000 -0.00002 -0.00005 -0.00007 -3.13018 D9 -1.02493 -0.00000 -0.00002 -0.00005 -0.00006 -1.02499 D10 -1.06253 0.00000 -0.00002 -0.00001 -0.00003 -1.06256 D11 1.02595 0.00000 -0.00002 -0.00004 -0.00006 1.02588 D12 3.13113 -0.00000 -0.00002 -0.00004 -0.00006 3.13107 D13 -1.57080 0.00064 0.00000 0.00000 -0.00000 -1.57080 D14 1.61221 0.00035 0.00004 -0.00000 0.00003 1.61224 D15 -3.09616 -0.00032 0.00004 -0.00000 0.00004 -3.09612 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-3.042144D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4507 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3643 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1993 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4488 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R10 R(5,8) 1.091 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1998 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0639 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9076 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.7483 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.3616 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.2742 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.5142 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.9498 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8213 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.2868 -DE/DX = 0.0 ! ! A9 A(2,3,11) 113.4236 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.2445 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.63 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.6896 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8381 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.503 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4764 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6399 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.4843 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.5552 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.0572 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.6558 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.7284 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -59.4511 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 58.8425 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.7745 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.1136 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.5045 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.9969 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.3422 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.7241 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.8784 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.7825 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.4006 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -89.9999 -DE/DX = 0.0006 ! ! D14 D(1,2,3,11) 92.3727 -DE/DX = 0.0004 ! ! D15 D(2,3,4,11) -177.3967 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02719805 RMS(Int)= 0.00908574 Iteration 2 RMS(Cart)= 0.00058237 RMS(Int)= 0.00907897 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00907897 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00907897 Iteration 1 RMS(Cart)= 0.00963957 RMS(Int)= 0.00320811 Iteration 2 RMS(Cart)= 0.00341002 RMS(Int)= 0.00355572 Iteration 3 RMS(Cart)= 0.00120533 RMS(Int)= 0.00382079 Iteration 4 RMS(Cart)= 0.00042594 RMS(Int)= 0.00392807 Iteration 5 RMS(Cart)= 0.00015051 RMS(Int)= 0.00396750 Iteration 6 RMS(Cart)= 0.00005318 RMS(Int)= 0.00398161 Iteration 7 RMS(Cart)= 0.00001879 RMS(Int)= 0.00398662 Iteration 8 RMS(Cart)= 0.00000664 RMS(Int)= 0.00398839 Iteration 9 RMS(Cart)= 0.00000235 RMS(Int)= 0.00398901 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00398924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840002 0.027795 0.812047 2 8 0 0.421322 0.709937 1.031755 3 6 0 0.750451 0.945668 2.334588 4 8 0 0.351928 1.892700 2.953488 5 6 0 -1.027602 -0.133430 -0.678951 6 1 0 -1.973962 -0.642038 -0.876843 7 1 0 -1.047595 0.839362 -1.172343 8 1 0 -0.219522 -0.726496 -1.109940 9 1 0 -0.806981 -0.943823 1.315639 10 1 0 -1.638638 0.629739 1.253844 11 6 0 1.622115 -0.064008 2.900189 12 6 0 2.334164 -0.900474 3.382690 13 1 0 2.969309 -1.634933 3.817596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450698 0.000000 3 C 2.385406 1.364284 0.000000 4 O 3.079665 2.257610 1.199470 0.000000 5 C 1.511377 2.395237 3.661603 4.382113 0.000000 6 H 2.141703 3.347830 4.500725 5.148408 1.092448 7 H 2.153959 2.651889 3.942440 4.482261 1.090944 8 H 2.155918 2.657231 3.949905 4.868079 1.091087 9 H 1.094868 2.079480 2.652174 3.474404 2.164208 10 H 1.093316 2.073449 2.641129 2.906237 2.165984 11 C 3.229672 2.352008 1.448844 2.333436 4.453769 12 C 4.188701 3.432096 2.648566 3.451854 5.327921 13 H 5.129214 4.444274 3.712431 4.476780 6.200705 6 7 8 9 10 6 H 0.000000 7 H 1.772011 0.000000 8 H 1.771871 1.772430 0.000000 9 H 2.501979 3.070455 2.505149 0.000000 10 H 2.503934 2.505924 3.072578 1.780889 0.000000 11 C 5.247081 4.952670 4.462247 3.030739 3.718097 12 C 6.063857 5.933940 5.170619 3.760501 4.759904 13 H 6.889088 6.867106 5.939235 4.582335 5.738879 11 12 13 11 C 0.000000 12 C 1.199790 0.000000 13 H 2.263708 1.063947 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9163580 1.6406681 1.3113845 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3092621120 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.00D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.007324 0.003356 -0.002478 Rot= 0.999962 -0.005325 0.000531 -0.006855 Ang= -1.00 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) = -344.617786754 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0039 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 6 -0.001165073 0.001567521 0.000138239 2 8 0.002976779 -0.001696985 -0.000350061 3 6 -0.004904363 -0.002170834 0.001135954 4 8 0.000991437 0.000865803 0.000174230 5 6 0.000137647 -0.000007276 0.000008171 6 1 0.000012306 0.000009828 0.000027341 7 1 -0.000015592 -0.000021088 0.000003054 8 1 -0.000029871 0.000023722 -0.000028862 9 1 0.000240254 0.000120057 -0.000013413 10 1 0.000058912 -0.000162086 0.000031835 11 6 0.001821532 0.001429910 -0.001154490 12 6 -0.000010331 0.000103537 -0.000003742 13 1 -0.000113638 -0.000062109 0.000031744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004904363 RMS 0.001180677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002925303 RMS 0.000617711 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00368 0.02410 0.03099 0.04120 Eigenvalues --- 0.04496 0.04609 0.04798 0.05302 0.06600 Eigenvalues --- 0.08134 0.10398 0.13765 0.13928 0.14381 Eigenvalues --- 0.14996 0.16633 0.18073 0.24110 0.24742 Eigenvalues --- 0.28567 0.31755 0.33774 0.34208 0.34569 Eigenvalues --- 0.34687 0.35073 0.35235 0.38052 0.43961 Eigenvalues --- 0.91262 1.060651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.53569611D-04 EMin= 2.47754971D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02954994 RMS(Int)= 0.00034126 Iteration 2 RMS(Cart)= 0.00065555 RMS(Int)= 0.00013113 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00013113 Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000532 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74142 -0.00008 0.00000 0.00102 0.00102 2.74244 R2 2.85609 -0.00002 0.00000 -0.00021 -0.00021 2.85588 R3 2.06900 -0.00011 0.00000 -0.00024 -0.00024 2.06876 R4 2.06607 -0.00012 0.00000 -0.00055 -0.00055 2.06552 R5 2.57812 -0.00033 0.00000 -0.00001 -0.00001 2.57811 R6 2.26667 0.00044 0.00000 0.00047 0.00047 2.26714 R7 2.73792 -0.00044 0.00000 -0.00117 -0.00117 2.73675 R8 2.06443 -0.00002 0.00000 -0.00003 -0.00003 2.06440 R9 2.06159 -0.00002 0.00000 0.00006 0.00006 2.06165 R10 2.06186 -0.00002 0.00000 -0.00018 -0.00018 2.06167 R11 2.26727 -0.00009 0.00000 -0.00004 -0.00004 2.26723 R12 2.01057 -0.00001 0.00000 -0.00005 -0.00005 2.01052 A1 1.88335 -0.00001 0.00000 0.00039 0.00039 1.88374 A2 1.89800 -0.00021 0.00000 -0.00361 -0.00361 1.89439 A3 1.89129 0.00009 0.00000 0.00234 0.00234 1.89362 A4 1.94210 0.00010 0.00000 -0.00009 -0.00009 1.94201 A5 1.94626 0.00004 0.00000 0.00020 0.00020 1.94646 A6 1.90155 -0.00002 0.00000 0.00072 0.00072 1.90227 A7 2.02153 -0.00069 0.00000 0.00027 0.00027 2.02181 A8 2.15197 0.00077 0.00000 0.00356 0.00304 2.15501 A9 1.97961 -0.00069 0.00000 -0.00400 -0.00452 1.97510 A10 2.15158 -0.00006 0.00000 0.00077 0.00025 2.15183 A11 1.91335 -0.00005 0.00000 -0.00029 -0.00029 1.91306 A12 1.93191 0.00001 0.00000 0.00018 0.00018 1.93209 A13 1.93450 0.00007 0.00000 0.00041 0.00041 1.93491 A14 1.89372 0.00000 0.00000 -0.00030 -0.00030 1.89343 A15 1.89332 -0.00001 0.00000 0.00019 0.00019 1.89351 A16 1.89612 -0.00003 0.00000 -0.00021 -0.00021 1.89591 A17 3.15005 0.00002 0.00000 0.00143 0.00143 3.15148 A18 3.15130 -0.00005 0.00000 -0.00091 -0.00091 3.15040 A19 3.15989 0.00030 0.00000 0.00232 0.00232 3.16221 A20 3.13593 0.00014 0.00000 0.00302 0.00302 3.13895 D1 3.13679 -0.00006 0.00000 -0.02944 -0.02944 3.10735 D2 -1.03768 -0.00006 0.00000 -0.03141 -0.03141 -1.06909 D3 1.02696 -0.00015 0.00000 -0.03125 -0.03126 0.99570 D4 -3.13769 -0.00011 0.00000 -0.00647 -0.00647 3.13902 D5 -1.04926 -0.00013 0.00000 -0.00691 -0.00691 -1.05616 D6 1.05593 -0.00011 0.00000 -0.00678 -0.00678 1.04915 D7 1.06457 0.00010 0.00000 -0.00224 -0.00224 1.06233 D8 -3.13018 0.00008 0.00000 -0.00268 -0.00268 -3.13286 D9 -1.02499 0.00009 0.00000 -0.00255 -0.00255 -1.02754 D10 -1.06256 0.00002 0.00000 -0.00324 -0.00324 -1.06580 D11 1.02588 0.00000 0.00000 -0.00368 -0.00368 1.02220 D12 3.13107 0.00002 0.00000 -0.00355 -0.00355 3.12752 D13 -1.46608 0.00057 0.00000 0.00000 0.00000 -1.46608 D14 1.66945 0.00293 0.00000 0.05824 0.05816 1.72761 D15 3.13494 0.00258 0.00000 0.06391 0.06396 -3.08429 Item Value Threshold Converged? Maximum Force 0.002867 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.077234 0.001800 NO RMS Displacement 0.029325 0.001200 NO Predicted change in Energy=-1.785269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850930 0.020662 0.805875 2 8 0 0.426494 0.669066 1.037936 3 6 0 0.738489 0.918472 2.342430 4 8 0 0.358987 1.887066 2.940034 5 6 0 -1.034772 -0.124122 -0.687164 6 1 0 -1.989735 -0.612959 -0.893295 7 1 0 -1.034561 0.853056 -1.172299 8 1 0 -0.236211 -0.728329 -1.120168 9 1 0 -0.840889 -0.955524 1.301266 10 1 0 -1.637883 0.636343 1.248984 11 6 0 1.630663 -0.068995 2.913646 12 6 0 2.358819 -0.887479 3.402840 13 1 0 3.006515 -1.607257 3.843675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451238 0.000000 3 C 2.386067 1.364276 0.000000 4 O 3.082531 2.259659 1.199719 0.000000 5 C 1.511267 2.395916 3.661952 4.375386 0.000000 6 H 2.141386 3.348344 4.500934 5.144029 1.092432 7 H 2.154014 2.655875 3.937169 4.463455 1.090978 8 H 2.156040 2.655052 3.956208 4.866189 1.090990 9 H 1.094738 2.077233 2.662766 3.493649 2.163949 10 H 1.093026 2.075395 2.631039 2.900250 2.165807 11 C 3.257152 2.347988 1.448224 2.333244 4.480336 12 C 4.227462 3.427753 2.647905 3.451321 5.369107 13 H 5.172836 4.439632 3.711737 4.476188 6.249815 6 7 8 9 10 6 H 0.000000 7 H 1.771836 0.000000 8 H 1.771900 1.772247 0.000000 9 H 2.500659 3.070341 2.506112 0.000000 10 H 2.504779 2.504711 3.072442 1.781004 0.000000 11 C 5.281665 4.964730 4.493506 3.081278 3.735237 12 C 6.118992 5.956206 5.217002 3.828756 4.789025 13 H 6.956295 6.895175 5.993957 4.657373 5.773785 11 12 13 11 C 0.000000 12 C 1.199766 0.000000 13 H 2.263664 1.063920 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9996640 1.6217594 1.3032417 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.1014592316 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.99D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003031 -0.021121 0.004472 Rot= 0.999999 0.001027 -0.000057 0.000227 Ang= 0.12 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) = -344.617968834 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0039 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 6 -0.000745787 0.001515871 -0.000050572 2 8 0.000267399 -0.002831907 0.000510715 3 6 0.002184514 0.002317559 -0.001096425 4 8 -0.001794000 -0.001098455 0.000675301 5 6 -0.000014137 0.000110640 -0.000031893 6 1 0.000024037 -0.000023924 -0.000012200 7 1 0.000004820 -0.000021775 0.000021446 8 1 0.000009352 -0.000046283 -0.000010281 9 1 -0.000026459 0.000030994 -0.000027862 10 1 0.000020008 0.000008761 0.000036203 11 6 0.000132122 0.000033847 -0.000049144 12 6 -0.000098627 -0.000018322 0.000058123 13 1 0.000036757 0.000022994 -0.000023411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831907 RMS 0.000839631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761522 RMS 0.000502169 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 47 out of 61 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= -1.82D-04 DEPred=-1.79D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 7.5944D-01 3.0834D-01 Trust test= 1.02D+00 RLast= 1.03D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00367 0.02412 0.03090 0.04110 Eigenvalues --- 0.04430 0.04610 0.04796 0.05301 0.06604 Eigenvalues --- 0.08140 0.10397 0.13771 0.13931 0.14404 Eigenvalues --- 0.15000 0.16634 0.18074 0.24115 0.24732 Eigenvalues --- 0.28565 0.31753 0.33773 0.34208 0.34569 Eigenvalues --- 0.34685 0.35078 0.35242 0.38052 0.43910 Eigenvalues --- 0.91263 1.060631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.38507658D-07 EMin= 2.47792678D-03 Quartic linear search produced a step of 0.03396. Iteration 1 RMS(Cart)= 0.00427955 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74244 -0.00005 0.00003 -0.00014 -0.00010 2.74234 R2 2.85588 0.00003 -0.00001 0.00013 0.00012 2.85600 R3 2.06876 -0.00004 -0.00001 -0.00014 -0.00015 2.06860 R4 2.06552 0.00001 -0.00002 0.00003 0.00002 2.06554 R5 2.57811 -0.00008 -0.00000 -0.00031 -0.00031 2.57780 R6 2.26714 0.00002 0.00002 0.00006 0.00008 2.26722 R7 2.73675 0.00001 -0.00004 0.00011 0.00007 2.73682 R8 2.06440 -0.00001 -0.00000 -0.00001 -0.00001 2.06439 R9 2.06165 -0.00003 0.00000 -0.00011 -0.00011 2.06154 R10 2.06167 0.00004 -0.00001 0.00011 0.00011 2.06178 R11 2.26723 -0.00003 -0.00000 -0.00002 -0.00002 2.26720 R12 2.01052 -0.00000 -0.00000 -0.00001 -0.00001 2.01051 A1 1.88374 -0.00007 0.00001 -0.00039 -0.00038 1.88336 A2 1.89439 0.00005 -0.00012 0.00039 0.00027 1.89466 A3 1.89362 -0.00001 0.00008 -0.00018 -0.00010 1.89352 A4 1.94201 0.00001 -0.00000 0.00007 0.00006 1.94208 A5 1.94646 0.00005 0.00001 0.00015 0.00016 1.94661 A6 1.90227 -0.00002 0.00002 -0.00004 -0.00001 1.90226 A7 2.02181 0.00000 0.00001 0.00037 0.00038 2.02219 A8 2.15501 0.00004 0.00010 0.00002 0.00011 2.15512 A9 1.97510 0.00000 -0.00015 0.00037 0.00020 1.97529 A10 2.15183 0.00002 0.00001 -0.00039 -0.00040 2.15143 A11 1.91306 0.00002 -0.00001 0.00018 0.00017 1.91323 A12 1.93209 -0.00001 0.00001 -0.00002 -0.00002 1.93207 A13 1.93491 -0.00001 0.00001 -0.00018 -0.00017 1.93474 A14 1.89343 0.00001 -0.00001 0.00023 0.00022 1.89365 A15 1.89351 -0.00003 0.00001 -0.00039 -0.00038 1.89313 A16 1.89591 0.00001 -0.00001 0.00019 0.00018 1.89609 A17 3.15148 0.00005 0.00005 0.00087 0.00092 3.15239 A18 3.15040 -0.00001 -0.00003 -0.00030 -0.00033 3.15007 A19 3.16221 0.00002 0.00008 0.00080 0.00087 3.16309 A20 3.13895 -0.00005 0.00010 -0.00193 -0.00182 3.13713 D1 3.10735 -0.00001 -0.00100 -0.00486 -0.00586 3.10149 D2 -1.06909 -0.00002 -0.00107 -0.00478 -0.00585 -1.07493 D3 0.99570 -0.00002 -0.00106 -0.00471 -0.00577 0.98993 D4 3.13902 0.00000 -0.00022 -0.00039 -0.00061 3.13841 D5 -1.05616 0.00002 -0.00023 -0.00001 -0.00024 -1.05641 D6 1.04915 0.00003 -0.00023 0.00009 -0.00014 1.04901 D7 1.06233 -0.00001 -0.00008 -0.00066 -0.00074 1.06159 D8 -3.13286 0.00000 -0.00009 -0.00028 -0.00037 -3.13323 D9 -1.02754 0.00001 -0.00009 -0.00018 -0.00027 -1.02781 D10 -1.06580 -0.00003 -0.00011 -0.00077 -0.00088 -1.06668 D11 1.02220 -0.00001 -0.00012 -0.00039 -0.00051 1.02169 D12 3.12752 -0.00000 -0.00012 -0.00029 -0.00041 3.12711 D13 -1.46608 0.00276 0.00000 0.00000 0.00000 -1.46608 D14 1.72761 0.00159 0.00198 -0.00001 0.00197 1.72958 D15 -3.08429 -0.00129 0.00217 -0.00003 0.00214 -3.08215 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.011882 0.001800 NO RMS Displacement 0.004279 0.001200 NO Predicted change in Energy=-4.934304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850595 0.018082 0.805309 2 8 0 0.427720 0.664737 1.037005 3 6 0 0.739381 0.916848 2.340890 4 8 0 0.361336 1.887624 2.935951 5 6 0 -1.036594 -0.122123 -0.687967 6 1 0 -1.991924 -0.610101 -0.894408 7 1 0 -1.036472 0.856461 -1.170127 8 1 0 -0.238930 -0.725638 -1.123725 9 1 0 -0.840816 -0.959468 1.297830 10 1 0 -1.636214 0.633307 1.251431 11 6 0 1.631524 -0.069246 2.914613 12 6 0 2.359258 -0.886173 3.406995 13 1 0 3.007312 -1.604310 3.849963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451184 0.000000 3 C 2.386170 1.364115 0.000000 4 O 3.082790 2.259614 1.199759 0.000000 5 C 1.511333 2.395598 3.661628 4.373336 0.000000 6 H 2.141561 3.348170 4.500972 5.142773 1.092426 7 H 2.154014 2.655569 3.935040 4.458367 1.090919 8 H 2.156021 2.654490 3.957070 4.865226 1.091047 9 H 1.094658 2.077319 2.665625 3.497791 2.163992 10 H 1.093034 2.075281 2.628834 2.898469 2.165983 11 C 3.258481 2.348039 1.448261 2.333061 4.483328 12 C 4.229610 3.428267 2.647918 3.450729 5.374411 13 H 5.175473 4.440225 3.711745 4.475512 6.256425 6 7 8 9 10 6 H 0.000000 7 H 1.771923 0.000000 8 H 1.771700 1.772360 0.000000 9 H 2.500602 3.070291 2.506166 0.000000 10 H 2.505438 2.504682 3.072540 1.780938 0.000000 11 C 5.284934 4.965907 4.498624 3.085279 3.733345 12 C 6.124628 5.959682 5.225302 3.833331 4.787387 13 H 6.963466 6.899919 6.003975 4.662327 5.772489 11 12 13 11 C 0.000000 12 C 1.199753 0.000000 13 H 2.263646 1.063915 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0110899 1.6197255 1.3026532 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.0919523714 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.98D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000544 -0.003792 -0.000242 Rot= 1.000000 0.000511 0.000006 0.000423 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) = -344.617969374 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0039 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 6 -0.000779714 0.001595348 -0.000134984 2 8 0.000215401 -0.002890396 0.000517967 3 6 0.002454092 0.002457548 -0.001058807 4 8 -0.001900232 -0.001161485 0.000669811 5 6 -0.000015519 0.000014079 0.000000102 6 1 0.000005799 -0.000004910 -0.000003843 7 1 0.000004470 -0.000002822 0.000002379 8 1 0.000001897 -0.000007047 -0.000000896 9 1 0.000003111 -0.000003767 0.000002717 10 1 0.000005682 0.000003808 0.000005659 11 6 0.000029211 0.000013333 -0.000015810 12 6 -0.000046245 -0.000025051 0.000028432 13 1 0.000022046 0.000011363 -0.000012726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002890396 RMS 0.000883444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002841428 RMS 0.000515536 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 47 out of 61 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= -5.40D-07 DEPred=-4.93D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.09D-02 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00249 0.00363 0.02197 0.02996 0.04102 Eigenvalues --- 0.04536 0.04675 0.04796 0.05265 0.06613 Eigenvalues --- 0.08171 0.10369 0.13755 0.13909 0.14383 Eigenvalues --- 0.15002 0.16625 0.18163 0.24169 0.24945 Eigenvalues --- 0.28515 0.31765 0.33785 0.34221 0.34552 Eigenvalues --- 0.34681 0.35102 0.35238 0.38052 0.43928 Eigenvalues --- 0.91276 1.060801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.75304544D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04664 -0.04664 Iteration 1 RMS(Cart)= 0.00017108 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74234 -0.00001 -0.00000 -0.00002 -0.00002 2.74232 R2 2.85600 0.00000 0.00001 -0.00001 -0.00000 2.85600 R3 2.06860 0.00000 -0.00001 0.00001 0.00000 2.06861 R4 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R5 2.57780 -0.00001 -0.00001 -0.00001 -0.00003 2.57778 R6 2.26722 -0.00001 0.00000 -0.00001 -0.00000 2.26721 R7 2.73682 0.00000 0.00000 0.00001 0.00001 2.73683 R8 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06438 R9 2.06154 -0.00000 -0.00001 -0.00001 -0.00002 2.06152 R10 2.06178 0.00001 0.00001 0.00002 0.00002 2.06180 R11 2.26720 0.00000 -0.00000 0.00000 -0.00000 2.26720 R12 2.01051 0.00000 -0.00000 0.00000 0.00000 2.01051 A1 1.88336 0.00001 -0.00002 0.00004 0.00002 1.88338 A2 1.89466 -0.00000 0.00001 -0.00003 -0.00001 1.89464 A3 1.89352 -0.00001 -0.00000 -0.00007 -0.00007 1.89345 A4 1.94208 -0.00000 0.00000 0.00000 0.00001 1.94208 A5 1.94661 0.00001 0.00001 0.00004 0.00005 1.94666 A6 1.90226 0.00000 -0.00000 0.00001 0.00001 1.90226 A7 2.02219 0.00000 0.00002 0.00004 0.00006 2.02225 A8 2.15512 0.00001 0.00001 -0.00003 -0.00002 2.15510 A9 1.97529 -0.00002 0.00001 0.00002 0.00003 1.97532 A10 2.15143 0.00007 -0.00002 0.00001 -0.00001 2.15142 A11 1.91323 0.00001 0.00001 0.00004 0.00005 1.91328 A12 1.93207 -0.00000 -0.00000 0.00000 0.00000 1.93207 A13 1.93474 -0.00000 -0.00001 -0.00003 -0.00004 1.93470 A14 1.89365 0.00000 0.00001 0.00005 0.00006 1.89370 A15 1.89313 -0.00001 -0.00002 -0.00007 -0.00009 1.89304 A16 1.89609 0.00000 0.00001 0.00001 0.00002 1.89611 A17 3.15239 0.00000 0.00004 0.00003 0.00007 3.15246 A18 3.15007 -0.00000 -0.00002 -0.00008 -0.00009 3.14997 A19 3.16309 0.00001 0.00004 0.00049 0.00054 3.16362 A20 3.13713 -0.00003 -0.00009 -0.00112 -0.00120 3.13592 D1 3.10149 0.00000 -0.00027 0.00011 -0.00016 3.10133 D2 -1.07493 0.00000 -0.00027 0.00013 -0.00015 -1.07508 D3 0.98993 -0.00000 -0.00027 0.00008 -0.00019 0.98975 D4 3.13841 -0.00000 -0.00003 0.00012 0.00009 3.13850 D5 -1.05641 0.00000 -0.00001 0.00020 0.00019 -1.05622 D6 1.04901 0.00000 -0.00001 0.00020 0.00019 1.04920 D7 1.06159 -0.00000 -0.00003 0.00012 0.00009 1.06168 D8 -3.13323 0.00000 -0.00002 0.00021 0.00019 -3.13304 D9 -1.02781 0.00000 -0.00001 0.00020 0.00019 -1.02762 D10 -1.06668 -0.00000 -0.00004 0.00008 0.00004 -1.06663 D11 1.02169 0.00000 -0.00002 0.00017 0.00015 1.02183 D12 3.12711 -0.00000 -0.00002 0.00017 0.00015 3.12725 D13 -1.46608 0.00284 0.00000 0.00000 -0.00000 -1.46608 D14 1.72958 0.00155 0.00009 -0.00002 0.00007 1.72965 D15 -3.08215 -0.00141 0.00010 -0.00003 0.00007 -3.08207 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.160542D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4512 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5113 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,10) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3641 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1998 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4483 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R10 R(5,8) 1.091 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1998 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0639 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9086 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.5558 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.4909 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.2729 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.5328 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.9914 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.863 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.4794 -DE/DX = 0.0 ! ! A9 A(2,3,11) 113.176 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.2678 -DE/DX = 0.0001 ! ! A11 A(1,5,6) 109.62 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.6994 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8524 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4979 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4686 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.638 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.6187 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.4857 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.2315 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.744 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.7024 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -61.5891 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 56.7191 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.8178 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.5277 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.1039 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.8248 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.5208 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.8891 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.116 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.5384 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.17 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -84.0 -DE/DX = 0.0028 ! ! D14 D(1,2,3,11) 99.0975 -DE/DX = 0.0016 ! ! D15 D(2,3,4,11) -176.594 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02716972 RMS(Int)= 0.00909120 Iteration 2 RMS(Cart)= 0.00056178 RMS(Int)= 0.00908458 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00908458 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00908458 Iteration 1 RMS(Cart)= 0.00963874 RMS(Int)= 0.00321454 Iteration 2 RMS(Cart)= 0.00341407 RMS(Int)= 0.00356310 Iteration 3 RMS(Cart)= 0.00120849 RMS(Int)= 0.00382929 Iteration 4 RMS(Cart)= 0.00042770 RMS(Int)= 0.00393720 Iteration 5 RMS(Cart)= 0.00015136 RMS(Int)= 0.00397692 Iteration 6 RMS(Cart)= 0.00005356 RMS(Int)= 0.00399116 Iteration 7 RMS(Cart)= 0.00001895 RMS(Int)= 0.00399622 Iteration 8 RMS(Cart)= 0.00000671 RMS(Int)= 0.00399801 Iteration 9 RMS(Cart)= 0.00000237 RMS(Int)= 0.00399865 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00399887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863065 0.031603 0.801045 2 8 0 0.434118 0.636837 1.039868 3 6 0 0.739255 0.895103 2.344078 4 8 0 0.303460 1.832672 2.952964 5 6 0 -1.036607 -0.121406 -0.692479 6 1 0 -2.005855 -0.578775 -0.904220 7 1 0 -0.996924 0.850294 -1.186860 8 1 0 -0.255370 -0.757791 -1.111034 9 1 0 -0.892745 -0.939297 1.305879 10 1 0 -1.632020 0.679273 1.230063 11 6 0 1.650709 -0.072817 2.918445 12 6 0 2.393987 -0.875303 3.411384 13 1 0 3.056044 -1.580393 3.854627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451216 0.000000 3 C 2.386213 1.364102 0.000000 4 O 3.038978 2.259874 1.199873 0.000000 5 C 1.511338 2.395619 3.661646 4.347810 0.000000 6 H 2.141602 3.348232 4.501042 5.101557 1.092457 7 H 2.154052 2.655515 3.934951 4.449068 1.090957 8 H 2.156034 2.654573 3.957162 4.851687 1.091103 9 H 1.094708 2.077384 2.665765 3.439129 2.164042 10 H 1.093080 2.075307 2.628794 2.836336 2.166049 11 C 3.288365 2.347926 1.448280 2.333915 4.501422 12 C 4.271385 3.428081 2.647946 3.451605 5.401761 13 H 5.223247 4.439986 3.711786 4.476464 6.289245 6 7 8 9 10 6 H 0.000000 7 H 1.772023 0.000000 8 H 1.771726 1.772453 0.000000 9 H 2.500706 3.070381 2.506125 0.000000 10 H 2.505514 2.504817 3.072629 1.781024 0.000000 11 C 5.314059 4.971481 4.509881 3.133738 3.767305 12 C 6.170168 5.968232 5.242629 3.903825 4.835659 13 H 7.019450 6.910236 6.024942 4.743422 5.828582 11 12 13 11 C 0.000000 12 C 1.199764 0.000000 13 H 2.263667 1.063925 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0934353 1.6070027 1.3000680 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.0959193273 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.97D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.006613 0.003902 -0.002101 Rot= 0.999959 -0.005569 0.000559 -0.007070 Ang= -1.03 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) = -344.618424134 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0039 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 6 -0.001718936 0.002888828 -0.000082967 2 8 0.002988255 -0.003978065 0.000502788 3 6 -0.002934343 -0.000314688 -0.000000197 4 8 -0.000445133 -0.000060257 0.000696760 5 6 0.000136849 -0.000012910 0.000007639 6 1 0.000019089 0.000013096 0.000025639 7 1 -0.000017143 -0.000021946 -0.000009655 8 1 -0.000026772 0.000024548 -0.000039663 9 1 0.000269907 0.000143560 0.000001888 10 1 0.000077547 -0.000201639 0.000014456 11 6 0.001819563 0.001439635 -0.001136943 12 6 -0.000072159 0.000135232 -0.000009528 13 1 -0.000096724 -0.000055395 0.000029785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978065 RMS 0.001161213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004126682 RMS 0.000789371 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00363 0.02197 0.02996 0.04102 Eigenvalues --- 0.04534 0.04674 0.04796 0.05265 0.06613 Eigenvalues --- 0.08169 0.10369 0.13755 0.13909 0.14378 Eigenvalues --- 0.15002 0.16625 0.18168 0.24169 0.24944 Eigenvalues --- 0.28513 0.31766 0.33785 0.34221 0.34552 Eigenvalues --- 0.34681 0.35102 0.35238 0.38052 0.43944 Eigenvalues --- 0.91275 1.060801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.57259420D-04 EMin= 2.49155533D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03070439 RMS(Int)= 0.00037793 Iteration 2 RMS(Cart)= 0.00077535 RMS(Int)= 0.00013438 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00013438 Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000507 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74240 -0.00004 0.00000 0.00091 0.00091 2.74331 R2 2.85601 0.00000 0.00000 -0.00022 -0.00022 2.85580 R3 2.06870 -0.00013 0.00000 -0.00028 -0.00028 2.06842 R4 2.06562 -0.00017 0.00000 -0.00068 -0.00068 2.06495 R5 2.57778 -0.00057 0.00000 -0.00115 -0.00115 2.57663 R6 2.26743 0.00047 0.00000 0.00053 0.00053 2.26796 R7 2.73685 -0.00042 0.00000 -0.00089 -0.00089 2.73596 R8 2.06444 -0.00003 0.00000 -0.00008 -0.00008 2.06437 R9 2.06161 -0.00002 0.00000 -0.00015 -0.00015 2.06146 R10 2.06189 -0.00002 0.00000 0.00009 0.00009 2.06197 R11 2.26723 -0.00015 0.00000 -0.00010 -0.00010 2.26713 R12 2.01053 -0.00001 0.00000 -0.00004 -0.00004 2.01048 A1 1.88335 -0.00001 0.00000 0.00068 0.00068 1.88403 A2 1.89466 -0.00024 0.00000 -0.00410 -0.00410 1.89056 A3 1.89347 0.00010 0.00000 0.00136 0.00136 1.89483 A4 1.94209 0.00012 0.00000 0.00021 0.00021 1.94229 A5 1.94665 0.00004 0.00000 0.00093 0.00093 1.94758 A6 1.90227 -0.00003 0.00000 0.00079 0.00079 1.90306 A7 2.02222 -0.00054 0.00000 0.00214 0.00214 2.02436 A8 2.15541 0.00073 0.00000 0.00302 0.00249 2.15790 A9 1.97514 -0.00066 0.00000 -0.00384 -0.00436 1.97078 A10 2.15262 -0.00008 0.00000 0.00045 -0.00008 2.15253 A11 1.91325 -0.00005 0.00000 0.00037 0.00037 1.91362 A12 1.93207 0.00002 0.00000 0.00024 0.00024 1.93232 A13 1.93469 0.00008 0.00000 0.00000 0.00000 1.93469 A14 1.89371 -0.00000 0.00000 0.00035 0.00035 1.89406 A15 1.89306 -0.00001 0.00000 -0.00099 -0.00099 1.89208 A16 1.89611 -0.00004 0.00000 -0.00000 -0.00000 1.89611 A17 3.15246 0.00009 0.00000 0.00318 0.00318 3.15564 A18 3.14997 -0.00003 0.00000 -0.00202 -0.00202 3.14795 A19 3.16362 0.00028 0.00000 0.00828 0.00828 3.17190 A20 3.13592 0.00011 0.00000 -0.01294 -0.01294 3.12298 D1 3.10133 -0.00005 0.00000 -0.02865 -0.02865 3.07268 D2 -1.07509 -0.00004 0.00000 -0.03036 -0.03036 -1.10545 D3 0.98977 -0.00015 0.00000 -0.03096 -0.03096 0.95881 D4 3.13850 -0.00012 0.00000 -0.00541 -0.00541 3.13310 D5 -1.05622 -0.00014 0.00000 -0.00459 -0.00459 -1.06081 D6 1.04920 -0.00012 0.00000 -0.00443 -0.00443 1.04478 D7 1.06168 0.00011 0.00000 -0.00095 -0.00095 1.06074 D8 -3.13304 0.00009 0.00000 -0.00013 -0.00013 -3.13316 D9 -1.02761 0.00010 0.00000 0.00003 0.00004 -1.02758 D10 -1.06663 0.00002 0.00000 -0.00276 -0.00276 -1.06939 D11 1.02183 0.00000 0.00000 -0.00194 -0.00194 1.01989 D12 3.12725 0.00002 0.00000 -0.00178 -0.00178 3.12548 D13 -1.36136 0.00276 0.00000 0.00000 0.00000 -1.36136 D14 1.78698 0.00413 0.00000 0.05897 0.05890 1.84587 D15 -3.13417 0.00151 0.00000 0.06491 0.06495 -3.06922 Item Value Threshold Converged? Maximum Force 0.002879 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.081141 0.001800 NO RMS Displacement 0.030413 0.001200 NO Predicted change in Energy=-1.802700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875408 0.024309 0.795231 2 8 0 0.435692 0.593899 1.048239 3 6 0 0.727274 0.866287 2.352040 4 8 0 0.312296 1.827122 2.939372 5 6 0 -1.043239 -0.111829 -0.700461 6 1 0 -2.020282 -0.547238 -0.922226 7 1 0 -0.979937 0.862915 -1.186135 8 1 0 -0.273329 -0.761226 -1.120139 9 1 0 -0.928884 -0.949885 1.291367 10 1 0 -1.631088 0.685659 1.226050 11 6 0 1.659971 -0.078065 2.930331 12 6 0 2.416599 -0.862536 3.431758 13 1 0 3.095320 -1.549412 3.878331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451698 0.000000 3 C 2.387712 1.363493 0.000000 4 O 3.042715 2.261072 1.200154 0.000000 5 C 1.511224 2.396506 3.661856 4.341128 0.000000 6 H 2.141743 3.349139 4.501992 5.098082 1.092416 7 H 2.154066 2.658721 3.928519 4.429375 1.090877 8 H 2.155970 2.653476 3.963083 4.849962 1.091150 9 H 1.094562 2.074717 2.677007 3.459511 2.163977 10 H 1.092722 2.076443 2.619608 2.831104 2.166333 11 C 3.316214 2.343644 1.447807 2.333677 4.526714 12 C 4.309881 3.424378 2.647346 3.450333 5.441441 13 H 5.267711 4.435857 3.711173 4.475248 6.337164 6 7 8 9 10 6 H 0.000000 7 H 1.772145 0.000000 8 H 1.771103 1.772424 0.000000 9 H 2.500653 3.070320 2.506134 0.000000 10 H 2.507309 2.504806 3.072717 1.781112 0.000000 11 C 5.348512 4.979945 4.539897 3.185662 3.784034 12 C 6.224347 5.986533 5.288265 3.972551 4.862697 13 H 7.086542 6.933676 6.078959 4.821414 5.862513 11 12 13 11 C 0.000000 12 C 1.199712 0.000000 13 H 2.263579 1.063902 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1845735 1.5891286 1.2918845 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.9067903686 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.97D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001601 -0.022218 0.004977 Rot= 0.999999 0.001103 -0.000112 0.000412 Ang= 0.14 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) = -344.618607727 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0039 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 6 -0.001241916 0.002811591 -0.000129018 2 8 0.000356902 -0.005329429 0.001017772 3 6 0.004040986 0.004406515 -0.002223735 4 8 -0.003194210 -0.001995482 0.001400897 5 6 0.000127967 -0.000093924 -0.000036694 6 1 -0.000029023 0.000054959 0.000042382 7 1 -0.000028684 0.000021533 -0.000033752 8 1 0.000006352 0.000058964 -0.000004229 9 1 -0.000046548 0.000070000 -0.000058263 10 1 -0.000041498 -0.000033648 -0.000019636 11 6 -0.000051514 -0.000084021 0.000121902 12 6 0.000221565 0.000179786 -0.000148107 13 1 -0.000120377 -0.000066843 0.000070480 ------------------------------------------------------------------- Cartesian Forces: Max 0.005329429 RMS 0.001569527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004954755 RMS 0.000902112 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 48 out of 61 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= -1.84D-04 DEPred=-1.80D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 7.5944D-01 3.1148D-01 Trust test= 1.02D+00 RLast= 1.04D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00361 0.02236 0.03012 0.04098 Eigenvalues --- 0.04462 0.04607 0.04792 0.05262 0.06616 Eigenvalues --- 0.08175 0.10378 0.13756 0.13908 0.14376 Eigenvalues --- 0.15002 0.16624 0.18157 0.24162 0.24912 Eigenvalues --- 0.28518 0.31764 0.33785 0.34222 0.34552 Eigenvalues --- 0.34682 0.35052 0.35238 0.38052 0.43887 Eigenvalues --- 0.91248 1.060751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.41949426D-06 EMin= 2.48762967D-03 Quartic linear search produced a step of 0.03076. Iteration 1 RMS(Cart)= 0.00520810 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74331 0.00004 0.00003 0.00020 0.00023 2.74354 R2 2.85580 0.00002 -0.00001 0.00017 0.00017 2.85596 R3 2.06842 -0.00009 -0.00001 -0.00023 -0.00023 2.06819 R4 2.06495 0.00000 -0.00002 0.00001 -0.00001 2.06493 R5 2.57663 -0.00007 -0.00004 -0.00035 -0.00039 2.57624 R6 2.26796 0.00019 0.00002 0.00023 0.00024 2.26820 R7 2.73596 0.00003 -0.00003 0.00025 0.00022 2.73618 R8 2.06437 -0.00000 -0.00000 -0.00001 -0.00001 2.06435 R9 2.06146 0.00003 -0.00000 0.00010 0.00009 2.06155 R10 2.06197 -0.00003 0.00000 -0.00011 -0.00011 2.06186 R11 2.26713 -0.00004 -0.00000 -0.00002 -0.00003 2.26710 R12 2.01048 -0.00000 -0.00000 -0.00001 -0.00001 2.01047 A1 1.88403 -0.00015 0.00002 -0.00056 -0.00054 1.88350 A2 1.89056 0.00008 -0.00013 0.00037 0.00024 1.89080 A3 1.89483 0.00009 0.00004 0.00053 0.00057 1.89540 A4 1.94229 0.00002 0.00001 0.00005 0.00005 1.94235 A5 1.94758 -0.00001 0.00003 -0.00031 -0.00028 1.94730 A6 1.90306 -0.00002 0.00002 -0.00004 -0.00001 1.90304 A7 2.02436 -0.00005 0.00007 -0.00021 -0.00014 2.02422 A8 2.15790 0.00025 0.00008 0.00073 0.00079 2.15869 A9 1.97078 -0.00006 -0.00013 0.00027 0.00012 1.97090 A10 2.15253 -0.00005 -0.00000 -0.00101 -0.00103 2.15151 A11 1.91362 -0.00007 0.00001 -0.00048 -0.00047 1.91316 A12 1.93232 0.00003 0.00001 0.00009 0.00010 1.93242 A13 1.93469 0.00003 0.00000 0.00021 0.00021 1.93491 A14 1.89406 -0.00001 0.00001 -0.00036 -0.00035 1.89371 A15 1.89208 0.00005 -0.00003 0.00064 0.00061 1.89269 A16 1.89611 -0.00003 -0.00000 -0.00010 -0.00010 1.89601 A17 3.15564 0.00004 0.00010 0.00051 0.00061 3.15625 A18 3.14795 0.00004 -0.00006 0.00060 0.00054 3.14849 A19 3.17190 -0.00004 0.00025 -0.00275 -0.00250 3.16940 A20 3.12298 0.00015 -0.00040 0.00600 0.00560 3.12858 D1 3.07268 -0.00004 -0.00088 -0.00649 -0.00737 3.06531 D2 -1.10545 -0.00005 -0.00093 -0.00654 -0.00748 -1.11293 D3 0.95881 0.00002 -0.00095 -0.00609 -0.00704 0.95176 D4 3.13310 0.00002 -0.00017 -0.00126 -0.00143 3.13167 D5 -1.06081 -0.00002 -0.00014 -0.00195 -0.00209 -1.06290 D6 1.04478 -0.00001 -0.00014 -0.00188 -0.00202 1.04276 D7 1.06074 0.00001 -0.00003 -0.00139 -0.00142 1.05932 D8 -3.13316 -0.00003 -0.00000 -0.00208 -0.00209 -3.13525 D9 -1.02758 -0.00002 0.00000 -0.00201 -0.00201 -1.02959 D10 -1.06939 0.00003 -0.00008 -0.00115 -0.00124 -1.07063 D11 1.01989 -0.00001 -0.00006 -0.00185 -0.00191 1.01799 D12 3.12548 -0.00000 -0.00005 -0.00178 -0.00183 3.12364 D13 -1.36136 0.00495 0.00000 0.00000 -0.00000 -1.36136 D14 1.84587 0.00280 0.00181 0.00003 0.00184 1.84772 D15 -3.06922 -0.00238 0.00200 -0.00002 0.00198 -3.06725 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.015256 0.001800 NO RMS Displacement 0.005212 0.001200 NO Predicted change in Energy=-1.341998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874822 0.021209 0.794734 2 8 0 0.437586 0.588504 1.046807 3 6 0 0.728607 0.864595 2.349741 4 8 0 0.315861 1.828267 2.934253 5 6 0 -1.045232 -0.109663 -0.701226 6 1 0 -2.022643 -0.544560 -0.922336 7 1 0 -0.983711 0.866893 -1.183586 8 1 0 -0.275660 -0.756815 -1.124820 9 1 0 -0.928603 -0.954468 1.287639 10 1 0 -1.629275 0.681851 1.228760 11 6 0 1.660420 -0.078624 2.931592 12 6 0 2.417714 -0.860646 3.435796 13 1 0 3.094745 -1.546542 3.886405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451820 0.000000 3 C 2.387537 1.363289 0.000000 4 O 3.043145 2.261478 1.200282 0.000000 5 C 1.511311 2.396207 3.661159 4.338762 0.000000 6 H 2.141475 3.348744 4.501287 5.096292 1.092409 7 H 2.154249 2.659368 3.926377 4.423768 1.090925 8 H 2.156155 2.652277 3.963597 4.848569 1.091090 9 H 1.094438 2.074906 2.680186 3.464627 2.163997 10 H 1.092715 2.076953 2.617175 2.829582 2.166206 11 C 3.317164 2.343671 1.447925 2.333255 4.529777 12 C 4.312038 3.424648 2.647462 3.449577 5.447102 13 H 5.270080 4.436466 3.711271 4.474162 6.344319 6 7 8 9 10 6 H 0.000000 7 H 1.771957 0.000000 8 H 1.771441 1.772348 0.000000 9 H 2.499788 3.070399 2.507063 0.000000 10 H 2.507197 2.504078 3.072682 1.780996 0.000000 11 C 5.351150 4.981979 4.545638 3.189470 3.781541 12 C 6.229767 5.991058 5.297572 3.977590 4.860908 13 H 7.093351 6.939977 6.090622 4.826123 5.860476 11 12 13 11 C 0.000000 12 C 1.199698 0.000000 13 H 2.263569 1.063896 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1984158 1.5870076 1.2913298 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.8940119224 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.96D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000783 -0.004785 -0.000507 Rot= 1.000000 0.000674 -0.000034 0.000558 Ang= 0.10 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) = -344.618609343 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0039 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 6 -0.001181400 0.002893552 -0.000361278 2 8 0.000106141 -0.005316177 0.001125886 3 6 0.004406836 0.004539193 -0.001980730 4 8 -0.003321737 -0.002129839 0.001216338 5 6 0.000008657 -0.000017732 0.000004982 6 1 -0.000009473 0.000004424 -0.000007278 7 1 -0.000006967 0.000003812 0.000001863 8 1 -0.000001112 0.000004445 -0.000000197 9 1 0.000000251 0.000017437 -0.000010642 10 1 0.000004803 0.000003653 -0.000005951 11 6 -0.000060968 -0.000050827 0.000053068 12 6 0.000112875 0.000084720 -0.000064260 13 1 -0.000057905 -0.000036662 0.000028200 ------------------------------------------------------------------- Cartesian Forces: Max 0.005316177 RMS 0.001605094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005039789 RMS 0.000914689 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 48 out of 61 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= -1.62D-06 DEPred=-1.34D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 7.5944D-01 4.6327D-02 Trust test= 1.20D+00 RLast= 1.54D-02 DXMaxT set to 4.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00249 0.00368 0.01691 0.02997 0.04092 Eigenvalues --- 0.04431 0.04587 0.04792 0.05266 0.06605 Eigenvalues --- 0.08192 0.10377 0.13757 0.13903 0.14474 Eigenvalues --- 0.15031 0.16637 0.18229 0.24150 0.25993 Eigenvalues --- 0.28511 0.31899 0.33757 0.34245 0.34587 Eigenvalues --- 0.34678 0.35201 0.35240 0.38053 0.44056 Eigenvalues --- 0.91184 1.060471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.02844676D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19065 -0.19065 Iteration 1 RMS(Cart)= 0.00057977 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74354 0.00000 0.00004 -0.00004 0.00001 2.74355 R2 2.85596 0.00000 0.00003 -0.00002 0.00001 2.85598 R3 2.06819 -0.00002 -0.00004 -0.00002 -0.00007 2.06812 R4 2.06493 -0.00000 -0.00000 -0.00002 -0.00002 2.06491 R5 2.57624 0.00000 -0.00007 -0.00001 -0.00009 2.57615 R6 2.26820 0.00002 0.00005 0.00001 0.00006 2.26826 R7 2.73618 0.00000 0.00004 -0.00001 0.00003 2.73621 R8 2.06435 0.00001 -0.00000 0.00002 0.00001 2.06437 R9 2.06155 0.00000 0.00002 0.00002 0.00003 2.06158 R10 2.06186 -0.00000 -0.00002 -0.00001 -0.00003 2.06183 R11 2.26710 -0.00001 -0.00001 -0.00001 -0.00001 2.26709 R12 2.01047 -0.00000 -0.00000 -0.00000 -0.00000 2.01047 A1 1.88350 0.00002 -0.00010 0.00016 0.00006 1.88356 A2 1.89080 -0.00000 0.00005 -0.00004 0.00000 1.89080 A3 1.89540 -0.00001 0.00011 -0.00011 -0.00000 1.89540 A4 1.94235 -0.00000 0.00001 0.00000 0.00001 1.94236 A5 1.94730 -0.00001 -0.00005 -0.00005 -0.00010 1.94720 A6 1.90304 0.00001 -0.00000 0.00004 0.00003 1.90307 A7 2.02422 0.00004 -0.00003 0.00029 0.00027 2.02449 A8 2.15869 0.00004 0.00015 -0.00005 0.00010 2.15879 A9 1.97090 -0.00003 0.00002 0.00005 0.00007 1.97097 A10 2.15151 0.00014 -0.00020 0.00001 -0.00019 2.15132 A11 1.91316 0.00001 -0.00009 0.00004 -0.00005 1.91310 A12 1.93242 -0.00001 0.00002 -0.00006 -0.00004 1.93238 A13 1.93491 0.00000 0.00004 0.00005 0.00009 1.93500 A14 1.89371 -0.00001 -0.00007 -0.00007 -0.00013 1.89358 A15 1.89269 -0.00000 0.00012 0.00004 0.00016 1.89285 A16 1.89601 0.00000 -0.00002 -0.00001 -0.00003 1.89597 A17 3.15625 0.00000 0.00012 -0.00005 0.00006 3.15631 A18 3.14849 0.00000 0.00010 -0.00000 0.00010 3.14859 A19 3.16940 -0.00002 -0.00048 -0.00138 -0.00186 3.16754 A20 3.12858 0.00007 0.00107 0.00293 0.00400 3.13258 D1 3.06531 -0.00000 -0.00140 0.00084 -0.00056 3.06475 D2 -1.11293 0.00000 -0.00143 0.00091 -0.00051 -1.11344 D3 0.95176 0.00000 -0.00134 0.00087 -0.00048 0.95129 D4 3.13167 0.00001 -0.00027 0.00013 -0.00014 3.13153 D5 -1.06290 -0.00000 -0.00040 0.00003 -0.00036 -1.06327 D6 1.04276 -0.00000 -0.00039 0.00002 -0.00037 1.04239 D7 1.05932 0.00000 -0.00027 0.00008 -0.00019 1.05913 D8 -3.13525 -0.00001 -0.00040 -0.00001 -0.00041 -3.13566 D9 -1.02959 -0.00000 -0.00038 -0.00003 -0.00041 -1.03001 D10 -1.07063 0.00000 -0.00024 0.00007 -0.00017 -1.07080 D11 1.01799 -0.00000 -0.00036 -0.00003 -0.00039 1.01760 D12 3.12364 -0.00000 -0.00035 -0.00004 -0.00039 3.12325 D13 -1.36136 0.00504 -0.00000 0.00000 0.00000 -1.36136 D14 1.84772 0.00277 0.00035 -0.00005 0.00029 1.84801 D15 -3.06725 -0.00250 0.00038 -0.00007 0.00031 -3.06693 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001716 0.001800 YES RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-1.830205D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5113 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3633 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2003 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4479 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1997 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0639 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9163 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.3349 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.5985 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.2882 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.5719 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.0362 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9792 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6838 -DE/DX = 0.0 ! ! A9 A(2,3,11) 112.9242 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.2724 -DE/DX = 0.0001 ! ! A11 A(1,5,6) 109.6157 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.7193 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.862 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.5017 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4433 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6332 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 180.8398 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.3951 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.5933 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.2545 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 175.6293 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -63.766 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 54.5321 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.4315 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.8997 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.7456 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.6945 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.6367 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.9913 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.3425 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.3263 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 178.9717 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -78.0 -DE/DX = 0.005 ! ! D14 D(1,2,3,11) 105.8663 -DE/DX = 0.0028 ! ! D15 D(2,3,4,11) -175.7402 -DE/DX = -0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02710174 RMS(Int)= 0.00909555 Iteration 2 RMS(Cart)= 0.00054249 RMS(Int)= 0.00908907 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00908907 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00908907 Iteration 1 RMS(Cart)= 0.00962157 RMS(Int)= 0.00321982 Iteration 2 RMS(Cart)= 0.00341154 RMS(Int)= 0.00356917 Iteration 3 RMS(Cart)= 0.00120905 RMS(Int)= 0.00383629 Iteration 4 RMS(Cart)= 0.00042844 RMS(Int)= 0.00394473 Iteration 5 RMS(Cart)= 0.00015181 RMS(Int)= 0.00398470 Iteration 6 RMS(Cart)= 0.00005379 RMS(Int)= 0.00399904 Iteration 7 RMS(Cart)= 0.00001906 RMS(Int)= 0.00400415 Iteration 8 RMS(Cart)= 0.00000675 RMS(Int)= 0.00400596 Iteration 9 RMS(Cart)= 0.00000239 RMS(Int)= 0.00400660 Iteration 10 RMS(Cart)= 0.00000085 RMS(Int)= 0.00400683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886808 0.034678 0.790483 2 8 0 0.441757 0.559042 1.051013 3 6 0 0.727557 0.841972 2.353589 4 8 0 0.259405 1.771527 2.951736 5 6 0 -1.044801 -0.109054 -0.705674 6 1 0 -2.034277 -0.512532 -0.932798 7 1 0 -0.944062 0.858726 -1.199146 8 1 0 -0.293398 -0.787646 -1.112426 9 1 0 -0.980300 -0.932227 1.294639 10 1 0 -1.622583 0.726699 1.207428 11 6 0 1.678360 -0.082092 2.935533 12 6 0 2.452167 -0.848180 3.439139 13 1 0 3.141968 -1.520912 3.890245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451866 0.000000 3 C 2.387718 1.363244 0.000000 4 O 3.000244 2.261884 1.200425 0.000000 5 C 1.511325 2.396279 3.661255 4.314416 0.000000 6 H 2.141453 3.348809 4.501416 5.056433 1.092448 7 H 2.154288 2.659610 3.926388 4.417167 1.090991 8 H 2.156250 2.652261 3.963743 4.834498 1.091119 9 H 1.094449 2.074965 2.680659 3.404868 2.164029 10 H 1.092749 2.077034 2.617275 2.770587 2.166165 11 C 3.345887 2.343428 1.447957 2.334438 4.546946 12 C 4.352421 3.424203 2.647511 3.450889 5.473077 13 H 5.315960 4.436056 3.711323 4.475503 6.375332 6 7 8 9 10 6 H 0.000000 7 H 1.771964 0.000000 8 H 1.771613 1.772407 0.000000 9 H 2.499697 3.070470 2.507329 0.000000 10 H 2.507141 2.503881 3.072734 1.781058 0.000000 11 C 5.378934 4.985761 4.557588 3.237860 3.812704 12 C 6.273330 5.996799 5.315876 4.048182 4.905544 13 H 7.146474 6.946959 6.112785 4.906814 5.911870 11 12 13 11 C 0.000000 12 C 1.199703 0.000000 13 H 2.263587 1.063904 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2878463 1.5754738 1.2882422 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.9086744609 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.94D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.005810 0.004620 -0.001534 Rot= 0.999956 -0.005842 0.000546 -0.007335 Ang= -1.08 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) = -344.619414756 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0039 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 6 -0.002009963 0.004212923 -0.000410608 2 8 0.002665108 -0.006278310 0.001469411 3 6 -0.000929257 0.001684920 -0.001126971 4 8 -0.001791152 -0.001070152 0.001181039 5 6 0.000144816 -0.000000128 0.000008954 6 1 0.000022902 0.000007618 0.000014780 7 1 -0.000023355 -0.000026712 -0.000012287 8 1 -0.000029116 0.000014337 -0.000048075 9 1 0.000295150 0.000158606 0.000026124 10 1 0.000092972 -0.000236851 0.000000454 11 6 0.001739109 0.001393970 -0.001089963 12 6 -0.000062365 0.000210254 -0.000057714 13 1 -0.000114850 -0.000070477 0.000044857 ------------------------------------------------------------------- Cartesian Forces: Max 0.006278310 RMS 0.001500332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005242494 RMS 0.001070343 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00368 0.01691 0.02997 0.04092 Eigenvalues --- 0.04427 0.04587 0.04792 0.05266 0.06605 Eigenvalues --- 0.08189 0.10378 0.13757 0.13903 0.14465 Eigenvalues --- 0.15031 0.16638 0.18240 0.24151 0.25993 Eigenvalues --- 0.28510 0.31901 0.33757 0.34246 0.34587 Eigenvalues --- 0.34678 0.35202 0.35240 0.38053 0.44071 Eigenvalues --- 0.91184 1.060471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.51534747D-04 EMin= 2.48520791D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03129748 RMS(Int)= 0.00040964 Iteration 2 RMS(Cart)= 0.00084908 RMS(Int)= 0.00013387 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00013387 Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000377 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74363 -0.00004 0.00000 0.00098 0.00098 2.74461 R2 2.85599 0.00002 0.00000 -0.00010 -0.00010 2.85589 R3 2.06821 -0.00015 0.00000 -0.00071 -0.00071 2.06750 R4 2.06500 -0.00021 0.00000 -0.00091 -0.00091 2.06409 R5 2.57616 -0.00080 0.00000 -0.00226 -0.00226 2.57390 R6 2.26847 0.00046 0.00000 0.00087 0.00087 2.26935 R7 2.73624 -0.00040 0.00000 -0.00057 -0.00057 2.73567 R8 2.06443 -0.00003 0.00000 -0.00001 -0.00001 2.06442 R9 2.06167 -0.00002 0.00000 0.00004 0.00004 2.06171 R10 2.06192 -0.00001 0.00000 -0.00007 -0.00007 2.06185 R11 2.26711 -0.00021 0.00000 -0.00022 -0.00022 2.26689 R12 2.01049 -0.00001 0.00000 -0.00006 -0.00006 2.01043 A1 1.88352 -0.00001 0.00000 0.00105 0.00105 1.88457 A2 1.89081 -0.00026 0.00000 -0.00425 -0.00424 1.88657 A3 1.89542 0.00011 0.00000 0.00120 0.00120 1.89662 A4 1.94236 0.00015 0.00000 0.00050 0.00049 1.94286 A5 1.94719 0.00004 0.00000 0.00050 0.00050 1.94769 A6 1.90308 -0.00004 0.00000 0.00086 0.00086 1.90394 A7 2.02446 -0.00043 0.00000 0.00421 0.00421 2.02867 A8 2.15923 0.00069 0.00000 0.00326 0.00273 2.16195 A9 1.97060 -0.00064 0.00000 -0.00376 -0.00428 1.96631 A10 2.15317 -0.00007 0.00000 -0.00061 -0.00114 2.15203 A11 1.91307 -0.00004 0.00000 0.00012 0.00012 1.91319 A12 1.93238 0.00003 0.00000 0.00003 0.00003 1.93241 A13 1.93499 0.00008 0.00000 0.00062 0.00062 1.93561 A14 1.89359 -0.00001 0.00000 -0.00047 -0.00047 1.89312 A15 1.89288 -0.00002 0.00000 -0.00015 -0.00015 1.89272 A16 1.89598 -0.00004 0.00000 -0.00017 -0.00017 1.89581 A17 3.15631 0.00014 0.00000 0.00415 0.00415 3.16046 A18 3.14859 -0.00000 0.00000 -0.00131 -0.00131 3.14728 A19 3.16754 0.00024 0.00000 -0.00343 -0.00343 3.16411 A20 3.13258 0.00014 0.00000 0.00972 0.00972 3.14230 D1 3.06475 -0.00004 0.00000 -0.02571 -0.02571 3.03903 D2 -1.11345 -0.00001 0.00000 -0.02694 -0.02694 -1.14039 D3 0.95131 -0.00015 0.00000 -0.02763 -0.02763 0.92368 D4 3.13153 -0.00013 0.00000 -0.00528 -0.00528 3.12624 D5 -1.06327 -0.00015 0.00000 -0.00577 -0.00577 -1.06904 D6 1.04239 -0.00013 0.00000 -0.00556 -0.00556 1.03683 D7 1.05913 0.00011 0.00000 -0.00104 -0.00104 1.05810 D8 -3.13566 0.00009 0.00000 -0.00153 -0.00153 -3.13719 D9 -1.03000 0.00011 0.00000 -0.00131 -0.00131 -1.03132 D10 -1.07080 0.00002 0.00000 -0.00285 -0.00285 -1.07365 D11 1.01759 0.00000 0.00000 -0.00334 -0.00334 1.01425 D12 3.12325 0.00003 0.00000 -0.00313 -0.00313 3.12012 D13 -1.25664 0.00486 0.00000 0.00000 0.00000 -1.25664 D14 1.90544 0.00524 0.00000 0.05893 0.05888 1.96431 D15 -3.11900 0.00042 0.00000 0.06503 0.06505 -3.05395 Item Value Threshold Converged? Maximum Force 0.002843 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.083465 0.001800 NO RMS Displacement 0.030973 0.001200 NO Predicted change in Energy=-1.772286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901100 0.028498 0.785182 2 8 0 0.439018 0.514874 1.062565 3 6 0 0.714719 0.811472 2.363024 4 8 0 0.269922 1.765738 2.940658 5 6 0 -1.049605 -0.100663 -0.713217 6 1 0 -2.045706 -0.480604 -0.951671 7 1 0 -0.924027 0.868376 -1.198495 8 1 0 -0.309949 -0.792243 -1.119526 9 1 0 -1.020918 -0.939075 1.281612 10 1 0 -1.622602 0.735182 1.201214 11 6 0 1.686023 -0.089388 2.946744 12 6 0 2.478445 -0.832923 3.454905 13 1 0 3.180767 -1.489245 3.910765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452384 0.000000 3 C 2.390294 1.362048 0.000000 4 O 3.005890 2.262850 1.200887 0.000000 5 C 1.511270 2.397559 3.661706 4.309920 0.000000 6 H 2.141487 3.349922 4.502955 5.055533 1.092443 7 H 2.154274 2.663691 3.920860 4.400382 1.091010 8 H 2.156615 2.651609 3.968627 4.833696 1.091082 9 H 1.094074 2.072042 2.691895 3.425597 2.164048 10 H 1.092268 2.077988 2.611262 2.769360 2.166105 11 C 3.373345 2.338864 1.447657 2.333853 4.569366 12 C 4.392129 3.420396 2.647068 3.448922 5.509681 13 H 5.360453 4.432372 3.710821 4.473146 6.419145 6 7 8 9 10 6 H 0.000000 7 H 1.771675 0.000000 8 H 1.771481 1.772282 0.000000 9 H 2.499588 3.070375 2.508486 0.000000 10 H 2.508400 2.502869 3.072771 1.780906 0.000000 11 C 5.410775 4.991261 4.583935 3.289705 3.830638 12 C 6.325344 6.010438 5.357445 4.120680 4.935247 13 H 7.209484 6.965074 6.162365 4.986911 5.946603 11 12 13 11 C 0.000000 12 C 1.199585 0.000000 13 H 2.263447 1.063871 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3821405 1.5589909 1.2799374 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7229785390 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.92D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000077 -0.021450 0.005823 Rot= 1.000000 0.000815 -0.000334 0.000113 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) = -344.619593538 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0039 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 6 -0.001408157 0.004159538 -0.000459806 2 8 0.000030099 -0.007719065 0.001674385 3 6 0.005762802 0.006581980 -0.003109092 4 8 -0.004467183 -0.003088099 0.001836527 5 6 0.000078917 0.000123275 -0.000035539 6 1 0.000025750 -0.000011188 0.000031493 7 1 -0.000000251 -0.000022838 -0.000012304 8 1 -0.000002426 -0.000022289 0.000001889 9 1 -0.000032037 -0.000011023 -0.000004692 10 1 -0.000055738 -0.000016805 0.000039477 11 6 0.000163284 0.000096014 -0.000020723 12 6 -0.000183453 -0.000135934 0.000096738 13 1 0.000088393 0.000066436 -0.000038353 ------------------------------------------------------------------- Cartesian Forces: Max 0.007719065 RMS 0.002270725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007007677 RMS 0.001274391 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 49 out of 61 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= -1.79D-04 DEPred=-1.77D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 7.5944D-01 3.0262D-01 Trust test= 1.01D+00 RLast= 1.01D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00365 0.01703 0.02986 0.04088 Eigenvalues --- 0.04453 0.04586 0.04790 0.05265 0.06603 Eigenvalues --- 0.08193 0.10379 0.13759 0.13910 0.14431 Eigenvalues --- 0.15030 0.16638 0.18220 0.24134 0.25968 Eigenvalues --- 0.28508 0.31912 0.33757 0.34249 0.34590 Eigenvalues --- 0.34678 0.35177 0.35238 0.38053 0.43928 Eigenvalues --- 0.91173 1.060471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.41831317D-06 EMin= 2.48389563D-03 Quartic linear search produced a step of 0.01850. Iteration 1 RMS(Cart)= 0.00564062 RMS(Int)= 0.00001074 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74461 -0.00003 0.00002 0.00012 0.00014 2.74475 R2 2.85589 -0.00000 -0.00000 0.00004 0.00004 2.85592 R3 2.06750 0.00001 -0.00001 0.00003 0.00001 2.06751 R4 2.06409 0.00004 -0.00002 0.00014 0.00012 2.06421 R5 2.57390 -0.00014 -0.00004 -0.00030 -0.00034 2.57356 R6 2.26935 0.00008 0.00002 0.00008 0.00010 2.26945 R7 2.73567 0.00004 -0.00001 0.00026 0.00025 2.73593 R8 2.06442 -0.00003 -0.00000 -0.00002 -0.00003 2.06439 R9 2.06171 -0.00002 0.00000 -0.00013 -0.00013 2.06158 R10 2.06185 0.00001 -0.00000 0.00007 0.00007 2.06191 R11 2.26689 0.00000 -0.00000 0.00002 0.00001 2.26690 R12 2.01043 0.00000 -0.00000 -0.00000 -0.00000 2.01042 A1 1.88457 -0.00021 0.00002 -0.00070 -0.00068 1.88389 A2 1.88657 0.00008 -0.00008 0.00016 0.00009 1.88666 A3 1.89662 0.00009 0.00002 0.00034 0.00036 1.89698 A4 1.94286 0.00004 0.00001 0.00008 0.00009 1.94295 A5 1.94769 0.00005 0.00001 0.00023 0.00024 1.94792 A6 1.90394 -0.00004 0.00002 -0.00011 -0.00009 1.90385 A7 2.02867 -0.00030 0.00008 -0.00146 -0.00138 2.02729 A8 2.16195 0.00024 0.00005 0.00048 0.00053 2.16248 A9 1.96631 -0.00009 -0.00008 0.00030 0.00021 1.96653 A10 2.15203 0.00008 -0.00002 -0.00078 -0.00082 2.15121 A11 1.91319 -0.00005 0.00000 -0.00003 -0.00003 1.91316 A12 1.93241 0.00004 0.00000 0.00029 0.00029 1.93271 A13 1.93561 -0.00001 0.00001 -0.00031 -0.00030 1.93531 A14 1.89312 0.00001 -0.00001 0.00029 0.00028 1.89340 A15 1.89272 0.00001 -0.00000 -0.00048 -0.00048 1.89224 A16 1.89581 -0.00001 -0.00000 0.00024 0.00023 1.89604 A17 3.16046 0.00003 0.00008 0.00052 0.00060 3.16106 A18 3.14728 0.00000 -0.00002 -0.00017 -0.00020 3.14708 A19 3.16411 0.00003 -0.00006 0.00206 0.00200 3.16611 A20 3.14230 -0.00011 0.00018 -0.00543 -0.00525 3.13705 D1 3.03903 -0.00003 -0.00048 -0.00762 -0.00810 3.03093 D2 -1.14039 -0.00005 -0.00050 -0.00783 -0.00833 -1.14872 D3 0.92368 -0.00001 -0.00051 -0.00768 -0.00819 0.91548 D4 3.12624 -0.00002 -0.00010 -0.00095 -0.00105 3.12519 D5 -1.06904 -0.00001 -0.00011 -0.00043 -0.00054 -1.06958 D6 1.03683 0.00001 -0.00010 -0.00014 -0.00025 1.03658 D7 1.05810 -0.00001 -0.00002 -0.00077 -0.00079 1.05731 D8 -3.13719 0.00000 -0.00003 -0.00024 -0.00027 -3.13746 D9 -1.03132 0.00002 -0.00002 0.00004 0.00002 -1.03130 D10 -1.07365 -0.00001 -0.00005 -0.00085 -0.00090 -1.07455 D11 1.01425 -0.00000 -0.00006 -0.00032 -0.00039 1.01387 D12 3.12012 0.00001 -0.00006 -0.00004 -0.00010 3.12003 D13 -1.25664 0.00701 0.00000 0.00000 -0.00000 -1.25664 D14 1.96431 0.00389 0.00109 0.00001 0.00110 1.96541 D15 -3.05395 -0.00344 0.00120 -0.00004 0.00116 -3.05279 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.014172 0.001800 NO RMS Displacement 0.005644 0.001200 NO Predicted change in Energy=-1.236688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899751 0.025171 0.784962 2 8 0 0.441478 0.509937 1.060166 3 6 0 0.716335 0.810368 2.359733 4 8 0 0.272945 1.767236 2.934247 5 6 0 -1.051804 -0.098059 -0.713600 6 1 0 -2.048241 -0.477653 -0.951138 7 1 0 -0.927533 0.872716 -1.195579 8 1 0 -0.313089 -0.788237 -1.124081 9 1 0 -1.018550 -0.944296 1.277948 10 1 0 -1.620023 0.730408 1.205719 11 6 0 1.686578 -0.089306 2.947367 12 6 0 2.477038 -0.832039 3.459752 13 1 0 3.179604 -1.486247 3.918264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452457 0.000000 3 C 2.389178 1.361867 0.000000 4 O 3.004902 2.263048 1.200940 0.000000 5 C 1.511289 2.397039 3.660182 4.305935 0.000000 6 H 2.141473 3.349534 4.501528 5.052094 1.092430 7 H 2.154449 2.663491 3.917452 4.392810 1.090941 8 H 2.156444 2.650577 3.968906 4.831553 1.091118 9 H 1.094082 2.072174 2.694241 3.429825 2.164136 10 H 1.092331 2.078360 2.607050 2.765168 2.166337 11 C 3.373158 2.338994 1.447791 2.333512 4.571815 12 C 4.392267 3.420879 2.647191 3.448248 5.514374 13 H 5.361259 4.432923 3.710951 4.472371 6.425422 6 7 8 9 10 6 H 0.000000 7 H 1.771789 0.000000 8 H 1.771193 1.772405 0.000000 9 H 2.499369 3.070530 2.508340 0.000000 10 H 2.508947 2.503204 3.072837 1.780905 0.000000 11 C 5.412765 4.992300 4.589537 3.291760 3.826079 12 C 6.329273 6.014100 5.366400 4.122136 4.930296 13 H 7.215172 6.970270 6.173440 4.988936 5.942044 11 12 13 11 C 0.000000 12 C 1.199591 0.000000 13 H 2.263452 1.063870 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3967182 1.5575963 1.2799645 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7357707208 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.92D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000823 -0.005115 -0.001125 Rot= 0.999999 0.000805 0.000037 0.000721 Ang= 0.12 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) = -344.619594986 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0039 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 6 -0.001393728 0.004179618 -0.000665577 2 8 -0.000214170 -0.007690943 0.001840438 3 6 0.006167040 0.006646918 -0.002900676 4 8 -0.004576719 -0.003126063 0.001736866 5 6 -0.000004256 -0.000033252 -0.000013036 6 1 -0.000000398 0.000012343 0.000011743 7 1 0.000003256 0.000005331 -0.000010862 8 1 0.000006562 0.000015209 -0.000002100 9 1 -0.000002471 -0.000004571 -0.000003342 10 1 0.000007656 -0.000007723 -0.000001311 11 6 0.000051749 0.000036331 -0.000010206 12 6 -0.000081892 -0.000061740 0.000031616 13 1 0.000037371 0.000028541 -0.000013554 ------------------------------------------------------------------- Cartesian Forces: Max 0.007690943 RMS 0.002302851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007064502 RMS 0.001282316 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 49 out of 61 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= -1.45D-06 DEPred=-1.24D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 7.5944D-01 4.6866D-02 Trust test= 1.17D+00 RLast= 1.56D-02 DXMaxT set to 4.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.00349 0.01435 0.02961 0.04105 Eigenvalues --- 0.04481 0.04586 0.04789 0.05317 0.06605 Eigenvalues --- 0.08178 0.10389 0.13764 0.13915 0.14850 Eigenvalues --- 0.15104 0.16633 0.18179 0.24043 0.25830 Eigenvalues --- 0.28558 0.32244 0.33739 0.34302 0.34579 Eigenvalues --- 0.34739 0.35050 0.35278 0.38052 0.44399 Eigenvalues --- 0.91057 1.060471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.84976218D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24138 -0.24138 Iteration 1 RMS(Cart)= 0.00108983 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74475 0.00002 0.00003 0.00002 0.00006 2.74480 R2 2.85592 0.00001 0.00001 0.00002 0.00003 2.85596 R3 2.06751 0.00000 0.00000 0.00001 0.00001 2.06752 R4 2.06421 -0.00001 0.00003 -0.00006 -0.00003 2.06418 R5 2.57356 -0.00000 -0.00008 -0.00001 -0.00009 2.57346 R6 2.26945 0.00003 0.00002 0.00002 0.00004 2.26949 R7 2.73593 0.00001 0.00006 -0.00002 0.00004 2.73597 R8 2.06439 -0.00001 -0.00001 -0.00000 -0.00001 2.06438 R9 2.06158 0.00001 -0.00003 0.00003 0.00000 2.06158 R10 2.06191 -0.00000 0.00002 -0.00002 -0.00000 2.06191 R11 2.26690 -0.00000 0.00000 -0.00000 0.00000 2.26690 R12 2.01042 0.00000 -0.00000 0.00000 0.00000 2.01042 A1 1.88389 0.00001 -0.00016 0.00018 0.00001 1.88390 A2 1.88666 0.00000 0.00002 -0.00005 -0.00003 1.88663 A3 1.89698 -0.00000 0.00009 -0.00010 -0.00002 1.89696 A4 1.94295 -0.00001 0.00002 -0.00006 -0.00004 1.94291 A5 1.94792 0.00000 0.00006 -0.00001 0.00005 1.94797 A6 1.90385 0.00000 -0.00002 0.00005 0.00003 1.90387 A7 2.02729 0.00001 -0.00033 0.00038 0.00005 2.02734 A8 2.16248 0.00010 0.00013 0.00002 0.00014 2.16262 A9 1.96653 -0.00009 0.00005 -0.00003 0.00002 1.96655 A10 2.15121 0.00023 -0.00020 0.00002 -0.00017 2.15104 A11 1.91316 -0.00002 -0.00001 -0.00007 -0.00008 1.91308 A12 1.93271 0.00001 0.00007 -0.00002 0.00005 1.93276 A13 1.93531 0.00000 -0.00007 0.00007 0.00000 1.93531 A14 1.89340 0.00000 0.00007 -0.00005 0.00002 1.89342 A15 1.89224 0.00001 -0.00012 0.00015 0.00003 1.89228 A16 1.89604 -0.00001 0.00006 -0.00008 -0.00002 1.89602 A17 3.16106 0.00000 0.00015 -0.00012 0.00003 3.16108 A18 3.14708 0.00001 -0.00005 0.00013 0.00008 3.14716 A19 3.16611 0.00002 0.00048 0.00093 0.00141 3.16752 A20 3.13705 -0.00005 -0.00127 -0.00185 -0.00311 3.13394 D1 3.03093 -0.00000 -0.00195 0.00043 -0.00152 3.02941 D2 -1.14872 -0.00000 -0.00201 0.00043 -0.00158 -1.15030 D3 0.91548 -0.00001 -0.00198 0.00040 -0.00158 0.91391 D4 3.12519 0.00000 -0.00025 -0.00001 -0.00026 3.12493 D5 -1.06958 -0.00000 -0.00013 -0.00013 -0.00026 -1.06984 D6 1.03658 -0.00000 -0.00006 -0.00019 -0.00025 1.03633 D7 1.05731 0.00000 -0.00019 -0.00002 -0.00021 1.05710 D8 -3.13746 -0.00000 -0.00007 -0.00014 -0.00020 -3.13767 D9 -1.03130 -0.00001 0.00000 -0.00020 -0.00020 -1.03150 D10 -1.07455 0.00000 -0.00022 -0.00003 -0.00024 -1.07479 D11 1.01387 0.00000 -0.00009 -0.00015 -0.00024 1.01362 D12 3.12003 -0.00000 -0.00002 -0.00021 -0.00023 3.11979 D13 -1.25664 0.00706 -0.00000 0.00000 0.00000 -1.25664 D14 1.96541 0.00387 0.00027 -0.00019 0.00007 1.96548 D15 -3.05279 -0.00351 0.00028 -0.00022 0.00007 -3.05273 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002495 0.001800 NO RMS Displacement 0.001091 0.001200 YES Predicted change in Energy=-1.104587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899501 0.024523 0.784888 2 8 0 0.441873 0.509112 1.059854 3 6 0 0.716781 0.810367 2.359170 4 8 0 0.273732 1.767737 2.933156 5 6 0 -1.052231 -0.097642 -0.713710 6 1 0 -2.048694 -0.477326 -0.950972 7 1 0 -0.928450 0.873497 -1.195084 8 1 0 -0.313534 -0.787328 -1.125048 9 1 0 -1.018025 -0.945330 1.277193 10 1 0 -1.619568 0.729424 1.206516 11 6 0 1.686837 -0.089114 2.947466 12 6 0 2.476408 -0.832176 3.460746 13 1 0 3.179358 -1.485743 3.919584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452486 0.000000 3 C 2.389200 1.361818 0.000000 4 O 3.005050 2.263110 1.200962 0.000000 5 C 1.511307 2.397087 3.660119 4.305514 0.000000 6 H 2.141427 3.349539 4.501449 5.051774 1.092425 7 H 2.154503 2.663702 3.917076 4.391727 1.090941 8 H 2.156459 2.650509 3.969125 4.831383 1.091118 9 H 1.094087 2.072183 2.694939 3.430974 2.164125 10 H 1.092315 2.078361 2.606470 2.764772 2.166374 11 C 3.373247 2.338993 1.447814 2.333445 4.572393 12 C 4.392141 3.420916 2.647207 3.448141 5.515153 13 H 5.361372 4.432981 3.710970 4.472229 6.426553 6 7 8 9 10 6 H 0.000000 7 H 1.771796 0.000000 8 H 1.771210 1.772390 0.000000 9 H 2.499205 3.070555 2.508393 0.000000 10 H 2.509013 2.503215 3.072857 1.780912 0.000000 11 C 5.413199 4.992701 4.590682 3.292294 3.825339 12 C 6.329749 6.014908 5.367988 4.122108 4.929215 13 H 7.216076 6.971365 6.175467 4.989219 5.941160 11 12 13 11 C 0.000000 12 C 1.199592 0.000000 13 H 2.263450 1.063871 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3987039 1.5573180 1.2799153 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7337797420 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.92D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000148 -0.000959 -0.000119 Rot= 1.000000 0.000172 0.000009 0.000173 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) = -344.619595114 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0039 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 6 -0.001372799 0.004172081 -0.000679573 2 8 -0.000242736 -0.007681840 0.001833869 3 6 0.006204125 0.006652681 -0.002847919 4 8 -0.004587113 -0.003140389 0.001701620 5 6 -0.000006759 -0.000027838 -0.000001545 6 1 -0.000001521 0.000009698 0.000004310 7 1 0.000002323 0.000005953 -0.000006555 8 1 0.000004190 0.000011691 -0.000000042 9 1 0.000001084 0.000001337 -0.000000773 10 1 0.000001105 -0.000000609 -0.000004285 11 6 0.000007946 0.000005967 -0.000003179 12 6 -0.000016622 -0.000013848 0.000005401 13 1 0.000006778 0.000005115 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.007681840 RMS 0.002302988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007070104 RMS 0.001283247 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 49 out of 61 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= -1.27D-07 DEPred=-1.10D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.42D-03 DXMaxT set to 4.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00245 0.00361 0.01201 0.02963 0.04091 Eigenvalues --- 0.04449 0.04586 0.04791 0.05281 0.06606 Eigenvalues --- 0.08172 0.10397 0.13755 0.13931 0.14801 Eigenvalues --- 0.15015 0.16590 0.18420 0.23984 0.26092 Eigenvalues --- 0.28595 0.32377 0.33737 0.34319 0.34530 Eigenvalues --- 0.34753 0.34987 0.35278 0.38051 0.44562 Eigenvalues --- 0.91014 1.060491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.22750904D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37170 -0.44886 0.07716 Iteration 1 RMS(Cart)= 0.00009917 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74480 0.00001 0.00001 0.00001 0.00002 2.74482 R2 2.85596 0.00000 0.00001 0.00000 0.00001 2.85597 R3 2.06752 -0.00000 0.00000 -0.00001 -0.00000 2.06752 R4 2.06418 -0.00000 -0.00002 0.00001 -0.00001 2.06417 R5 2.57346 0.00001 -0.00001 0.00003 0.00002 2.57348 R6 2.26949 0.00000 0.00001 -0.00001 -0.00000 2.26949 R7 2.73597 0.00000 -0.00000 0.00000 0.00000 2.73597 R8 2.06438 -0.00000 -0.00000 -0.00001 -0.00001 2.06438 R9 2.06158 0.00001 0.00001 0.00002 0.00003 2.06161 R10 2.06191 -0.00000 -0.00001 -0.00001 -0.00002 2.06190 R11 2.26690 0.00000 -0.00000 0.00000 0.00000 2.26690 R12 2.01042 0.00000 0.00000 0.00000 0.00000 2.01043 A1 1.88390 0.00001 0.00006 -0.00000 0.00005 1.88395 A2 1.88663 -0.00000 -0.00002 -0.00001 -0.00002 1.88660 A3 1.89696 -0.00000 -0.00003 0.00004 0.00000 1.89697 A4 1.94291 -0.00000 -0.00002 0.00001 -0.00001 1.94290 A5 1.94797 -0.00001 -0.00000 -0.00003 -0.00003 1.94794 A6 1.90387 0.00000 0.00002 -0.00001 0.00001 1.90388 A7 2.02734 0.00001 0.00013 -0.00011 0.00002 2.02736 A8 2.16262 0.00006 0.00001 -0.00000 0.00001 2.16264 A9 1.96655 -0.00008 -0.00001 -0.00001 -0.00002 1.96653 A10 2.15104 0.00026 -0.00000 0.00001 0.00001 2.15105 A11 1.91308 -0.00001 -0.00003 -0.00001 -0.00004 1.91304 A12 1.93276 0.00000 -0.00000 -0.00000 -0.00000 1.93276 A13 1.93531 0.00000 0.00002 0.00000 0.00003 1.93534 A14 1.89342 -0.00000 -0.00002 -0.00003 -0.00004 1.89338 A15 1.89228 0.00001 0.00005 0.00007 0.00012 1.89240 A16 1.89602 -0.00001 -0.00003 -0.00004 -0.00006 1.89595 A17 3.16108 -0.00000 -0.00004 0.00002 -0.00002 3.16107 A18 3.14716 0.00000 0.00004 0.00002 0.00006 3.14722 A19 3.16752 0.00000 0.00037 0.00000 0.00037 3.16789 A20 3.13394 -0.00001 -0.00075 -0.00001 -0.00076 3.13318 D1 3.02941 -0.00000 0.00006 -0.00000 0.00006 3.02947 D2 -1.15030 0.00000 0.00006 0.00001 0.00006 -1.15024 D3 0.91391 0.00000 0.00005 0.00002 0.00006 0.91397 D4 3.12493 0.00000 -0.00002 0.00003 0.00001 3.12495 D5 -1.06984 -0.00000 -0.00005 -0.00001 -0.00006 -1.06990 D6 1.03633 -0.00000 -0.00007 -0.00005 -0.00013 1.03621 D7 1.05710 0.00000 -0.00002 0.00003 0.00002 1.05712 D8 -3.13767 -0.00000 -0.00005 -0.00001 -0.00006 -3.13773 D9 -1.03150 -0.00000 -0.00007 -0.00005 -0.00013 -1.03162 D10 -1.07479 0.00000 -0.00002 0.00005 0.00003 -1.07476 D11 1.01362 0.00000 -0.00006 0.00001 -0.00005 1.01358 D12 3.11979 -0.00000 -0.00008 -0.00003 -0.00011 3.11968 D13 -1.25664 0.00707 0.00000 0.00000 0.00000 -1.25664 D14 1.96548 0.00387 -0.00006 0.00001 -0.00006 1.96543 D15 -3.05273 -0.00351 -0.00007 -0.00000 -0.00006 -3.05279 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.002461D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4525 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5113 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3618 -DE/DX = 0.0 ! ! R6 R(3,4) 1.201 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4478 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1996 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0639 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9394 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.0958 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.6879 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.3203 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.6105 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.0838 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.158 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9091 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 112.6751 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.2456 -DE/DX = 0.0003 ! ! A11 A(1,5,6) 109.6113 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.7391 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.8851 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4849 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4194 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6338 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.1168 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.3191 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.4855 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.5616 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 173.5726 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -65.9074 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 52.3632 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.0454 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.297 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.3776 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.5674 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.7751 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -59.1005 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.5812 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.0764 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 178.751 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -71.9999 -DE/DX = 0.0071 ! ! D14 D(1,2,3,11) 112.6139 -DE/DX = 0.0039 ! ! D15 D(2,3,4,11) -174.9085 -DE/DX = -0.0035 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02701180 RMS(Int)= 0.00909946 Iteration 2 RMS(Cart)= 0.00052510 RMS(Int)= 0.00909312 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00909312 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00909312 Iteration 1 RMS(Cart)= 0.00959599 RMS(Int)= 0.00322462 Iteration 2 RMS(Cart)= 0.00340569 RMS(Int)= 0.00357468 Iteration 3 RMS(Cart)= 0.00120831 RMS(Int)= 0.00384265 Iteration 4 RMS(Cart)= 0.00042866 RMS(Int)= 0.00395157 Iteration 5 RMS(Cart)= 0.00015207 RMS(Int)= 0.00399176 Iteration 6 RMS(Cart)= 0.00005395 RMS(Int)= 0.00400621 Iteration 7 RMS(Cart)= 0.00001914 RMS(Int)= 0.00401136 Iteration 8 RMS(Cart)= 0.00000679 RMS(Int)= 0.00401319 Iteration 9 RMS(Cart)= 0.00000241 RMS(Int)= 0.00401384 Iteration 10 RMS(Cart)= 0.00000085 RMS(Int)= 0.00401407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910581 0.038403 0.780895 2 8 0 0.443773 0.479737 1.065181 3 6 0 0.714686 0.787780 2.363756 4 8 0 0.217768 1.709485 2.952061 5 6 0 -1.051002 -0.097515 -0.717735 6 1 0 -2.057447 -0.445458 -0.961569 7 1 0 -0.888311 0.862601 -1.209670 8 1 0 -0.332155 -0.817485 -1.112094 9 1 0 -1.068156 -0.920446 1.283794 10 1 0 -1.610347 0.773159 1.185491 11 6 0 1.703660 -0.091834 2.950630 12 6 0 2.508341 -0.819428 3.462631 13 1 0 3.224757 -1.458998 3.920390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452539 0.000000 3 C 2.389249 1.361830 0.000000 4 O 2.963047 2.263554 1.201070 0.000000 5 C 1.511319 2.397157 3.660190 4.282806 0.000000 6 H 2.141403 3.349598 4.501487 5.013670 1.092452 7 H 2.154564 2.663827 3.917214 4.388693 1.091004 8 H 2.156509 2.650543 3.969168 4.817193 1.091153 9 H 1.094134 2.072254 2.694974 3.369459 2.164169 10 H 1.092354 2.078456 2.606588 2.709147 2.166382 11 C 3.399848 2.338574 1.447830 2.335086 4.587493 12 C 4.429064 3.420239 2.647233 3.450045 5.537648 13 H 5.403671 4.432244 3.711008 4.474252 6.453523 6 7 8 9 10 6 H 0.000000 7 H 1.771850 0.000000 8 H 1.771353 1.772432 0.000000 9 H 2.499193 3.070661 2.508501 0.000000 10 H 2.508943 2.503224 3.072917 1.780992 0.000000 11 C 5.438408 4.993731 4.601830 3.338848 3.853124 12 C 6.368659 6.016382 5.384843 4.189137 4.968429 13 H 7.263778 6.973138 6.195891 5.066634 5.986687 11 12 13 11 C 0.000000 12 C 1.199604 0.000000 13 H 2.263473 1.063882 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4891524 1.5478595 1.2767758 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7677497816 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.91D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.004782 0.006415 -0.000996 Rot= 0.999952 -0.006194 0.000586 -0.007608 Ang= -1.13 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) = -344.620713552 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0039 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 6 -0.002043583 0.005406721 -0.000768450 2 8 0.002089516 -0.008372314 0.002446238 3 6 0.000869231 0.003616118 -0.002223905 4 8 -0.002914984 -0.002047535 0.001649015 5 6 0.000158408 -0.000033032 -0.000001649 6 1 0.000026346 0.000018847 0.000023945 7 1 -0.000024126 -0.000023335 -0.000027873 8 1 -0.000023781 0.000025745 -0.000058727 9 1 0.000300199 0.000160759 0.000056102 10 1 0.000098487 -0.000279983 -0.000011287 11 6 0.001688065 0.001369707 -0.001059727 12 6 -0.000130969 0.000216649 -0.000065779 13 1 -0.000092810 -0.000058347 0.000042097 ------------------------------------------------------------------- Cartesian Forces: Max 0.008372314 RMS 0.001992320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006697778 RMS 0.001354865 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00361 0.01201 0.02963 0.04092 Eigenvalues --- 0.04445 0.04586 0.04791 0.05281 0.06606 Eigenvalues --- 0.08169 0.10397 0.13755 0.13932 0.14801 Eigenvalues --- 0.15005 0.16589 0.18438 0.23984 0.26092 Eigenvalues --- 0.28594 0.32380 0.33737 0.34320 0.34530 Eigenvalues --- 0.34754 0.34988 0.35278 0.38051 0.44578 Eigenvalues --- 0.91014 1.060491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.36920046D-04 EMin= 2.45413383D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03003119 RMS(Int)= 0.00039867 Iteration 2 RMS(Cart)= 0.00087392 RMS(Int)= 0.00012817 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00012817 Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000328 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74490 -0.00004 0.00000 0.00120 0.00120 2.74610 R2 2.85598 0.00005 0.00000 0.00007 0.00007 2.85605 R3 2.06761 -0.00016 0.00000 -0.00072 -0.00072 2.06689 R4 2.06425 -0.00026 0.00000 -0.00098 -0.00098 2.06327 R5 2.57349 -0.00100 0.00000 -0.00298 -0.00298 2.57051 R6 2.26969 0.00044 0.00000 0.00095 0.00095 2.27064 R7 2.73600 -0.00037 0.00000 -0.00016 -0.00016 2.73584 R8 2.06443 -0.00004 0.00000 -0.00011 -0.00011 2.06433 R9 2.06170 -0.00001 0.00000 0.00010 0.00010 2.06179 R10 2.06198 -0.00001 0.00000 -0.00012 -0.00012 2.06186 R11 2.26692 -0.00026 0.00000 -0.00025 -0.00025 2.26667 R12 2.01045 -0.00001 0.00000 -0.00005 -0.00005 2.01040 A1 1.88392 -0.00003 0.00000 0.00067 0.00067 1.88459 A2 1.88661 -0.00027 0.00000 -0.00426 -0.00426 1.88235 A3 1.89699 0.00012 0.00000 0.00144 0.00144 1.89843 A4 1.94290 0.00017 0.00000 0.00071 0.00071 1.94361 A5 1.94792 0.00005 0.00000 0.00068 0.00068 1.94860 A6 1.90389 -0.00005 0.00000 0.00061 0.00061 1.90450 A7 2.02733 -0.00038 0.00000 0.00320 0.00320 2.03053 A8 2.16319 0.00070 0.00000 0.00368 0.00317 2.16636 A9 1.96598 -0.00063 0.00000 -0.00414 -0.00465 1.96133 A10 2.15351 -0.00005 0.00000 -0.00129 -0.00180 2.15171 A11 1.91300 -0.00005 0.00000 -0.00022 -0.00022 1.91278 A12 1.93276 0.00004 0.00000 0.00028 0.00028 1.93305 A13 1.93533 0.00010 0.00000 0.00064 0.00064 1.93597 A14 1.89339 -0.00002 0.00000 -0.00055 -0.00055 1.89284 A15 1.89242 -0.00002 0.00000 0.00018 0.00018 1.89260 A16 1.89596 -0.00006 0.00000 -0.00036 -0.00036 1.89560 A17 3.16107 0.00019 0.00000 0.00511 0.00511 3.16617 A18 3.14722 0.00002 0.00000 -0.00094 -0.00094 3.14628 A19 3.16789 0.00021 0.00000 0.00022 0.00022 3.16812 A20 3.13318 0.00011 0.00000 -0.00122 -0.00122 3.13196 D1 3.02947 -0.00002 0.00000 -0.02532 -0.02532 3.00414 D2 -1.15025 0.00002 0.00000 -0.02651 -0.02651 -1.17676 D3 0.91399 -0.00013 0.00000 -0.02738 -0.02738 0.88661 D4 3.12495 -0.00013 0.00000 -0.00495 -0.00495 3.11999 D5 -1.06990 -0.00016 0.00000 -0.00560 -0.00560 -1.07550 D6 1.03621 -0.00013 0.00000 -0.00543 -0.00543 1.03077 D7 1.05712 0.00012 0.00000 -0.00058 -0.00058 1.05654 D8 -3.13773 0.00009 0.00000 -0.00123 -0.00123 -3.13896 D9 -1.03162 0.00012 0.00000 -0.00106 -0.00106 -1.03268 D10 -1.07476 0.00003 0.00000 -0.00236 -0.00236 -1.07711 D11 1.01358 0.00000 0.00000 -0.00300 -0.00300 1.01058 D12 3.11968 0.00002 0.00000 -0.00284 -0.00284 3.11685 D13 -1.15192 0.00670 0.00000 0.00000 0.00000 -1.15192 D14 2.02294 0.00618 0.00000 0.05773 0.05768 2.08062 D15 -3.10482 -0.00056 0.00000 0.06385 0.06385 -3.04097 Item Value Threshold Converged? Maximum Force 0.002769 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.083032 0.001800 NO RMS Displacement 0.029694 0.001200 NO Predicted change in Energy=-1.697266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924220 0.032474 0.776603 2 8 0 0.439142 0.435798 1.077082 3 6 0 0.701811 0.757506 2.372382 4 8 0 0.228694 1.704402 2.940998 5 6 0 -1.054596 -0.089535 -0.724166 6 1 0 -2.066205 -0.413735 -0.978857 7 1 0 -0.867565 0.870408 -1.207829 8 1 0 -0.348084 -0.821580 -1.118414 9 1 0 -1.107273 -0.925532 1.271588 10 1 0 -1.609116 0.780522 1.180887 11 6 0 1.710582 -0.099124 2.959346 12 6 0 2.530715 -0.805377 3.476378 13 1 0 3.261100 -1.426228 3.937760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453174 0.000000 3 C 2.390848 1.360255 0.000000 4 O 2.968022 2.264471 1.201572 0.000000 5 C 1.511354 2.398275 3.659379 4.277671 0.000000 6 H 2.141232 3.350426 4.501613 5.011819 1.092395 7 H 2.154835 2.667805 3.910703 4.371509 1.091055 8 H 2.156949 2.649703 3.972587 4.815815 1.091091 9 H 1.093753 2.069409 2.705023 3.389438 2.164417 10 H 1.091836 2.079657 2.600110 2.707229 2.166500 11 C 3.424013 2.333585 1.447743 2.334316 4.605927 12 C 4.464007 3.416404 2.646942 3.447452 5.568793 13 H 5.444045 4.428777 3.710669 4.471003 6.491959 6 7 8 9 10 6 H 0.000000 7 H 1.771494 0.000000 8 H 1.771370 1.772196 0.000000 9 H 2.499197 3.070890 2.509837 0.000000 10 H 2.509916 2.502787 3.073063 1.780644 0.000000 11 C 5.465578 4.995215 4.624735 3.387002 3.867440 12 C 6.413593 6.024812 5.422164 4.255643 4.992250 13 H 7.319729 6.985520 6.241530 5.142164 6.015738 11 12 13 11 C 0.000000 12 C 1.199473 0.000000 13 H 2.263317 1.063857 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5820282 1.5342121 1.2697423 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6287068449 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.89D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001009 -0.021561 0.005335 Rot= 1.000000 0.000879 -0.000334 0.000301 Ang= 0.11 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) = -344.620882663 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0039 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 6 -0.001315628 0.005234208 -0.000970163 2 8 -0.000749758 -0.009747405 0.002584339 3 6 0.007533360 0.008499219 -0.004051110 4 8 -0.005517639 -0.004020129 0.002283884 5 6 0.000055887 0.000113707 0.000004931 6 1 0.000008787 -0.000028643 -0.000005960 7 1 -0.000007627 -0.000023613 0.000013597 8 1 -0.000011069 -0.000038665 -0.000005968 9 1 -0.000016319 -0.000003512 -0.000004747 10 1 -0.000003484 0.000002945 0.000036303 11 6 0.000023255 -0.000012103 0.000121146 12 6 0.000005174 0.000032266 0.000001545 13 1 -0.000004941 -0.000008274 -0.000007798 ------------------------------------------------------------------- Cartesian Forces: Max 0.009747405 RMS 0.002907026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008732948 RMS 0.001586443 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 50 out of 61 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= -1.69D-04 DEPred=-1.70D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 9.86D-02 DXNew= 7.5944D-01 2.9574D-01 Trust test= 9.96D-01 RLast= 9.86D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00360 0.01201 0.02960 0.04090 Eigenvalues --- 0.04517 0.04585 0.04787 0.05284 0.06607 Eigenvalues --- 0.08173 0.10396 0.13757 0.13938 0.14797 Eigenvalues --- 0.15014 0.16592 0.18408 0.23957 0.26079 Eigenvalues --- 0.28592 0.32384 0.33737 0.34321 0.34531 Eigenvalues --- 0.34758 0.34985 0.35280 0.38051 0.44450 Eigenvalues --- 0.91005 1.060461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.84754827D-07 EMin= 2.45324611D-03 Quartic linear search produced a step of 0.00418. Iteration 1 RMS(Cart)= 0.00389473 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74610 -0.00006 0.00001 0.00004 0.00004 2.74614 R2 2.85605 -0.00001 0.00000 -0.00003 -0.00003 2.85602 R3 2.06689 0.00000 -0.00000 -0.00001 -0.00001 2.06688 R4 2.06327 0.00002 -0.00000 0.00002 0.00002 2.06329 R5 2.57051 -0.00012 -0.00001 -0.00048 -0.00049 2.57002 R6 2.27064 0.00009 0.00000 0.00018 0.00018 2.27082 R7 2.73584 0.00006 -0.00000 0.00026 0.00026 2.73610 R8 2.06433 0.00000 -0.00000 0.00002 0.00002 2.06434 R9 2.06179 -0.00003 0.00000 -0.00008 -0.00008 2.06171 R10 2.06186 0.00002 -0.00000 0.00005 0.00005 2.06192 R11 2.26667 -0.00002 -0.00000 -0.00001 -0.00001 2.26666 R12 2.01040 -0.00000 -0.00000 -0.00001 -0.00001 2.01039 A1 1.88459 -0.00009 0.00000 -0.00024 -0.00024 1.88435 A2 1.88235 0.00004 -0.00002 0.00003 0.00001 1.88237 A3 1.89843 0.00001 0.00001 -0.00007 -0.00007 1.89836 A4 1.94361 0.00001 0.00000 0.00007 0.00008 1.94369 A5 1.94860 0.00004 0.00000 0.00019 0.00019 1.94879 A6 1.90450 -0.00002 0.00000 0.00001 0.00001 1.90451 A7 2.03053 -0.00015 0.00001 -0.00049 -0.00048 2.03005 A8 2.16636 0.00018 0.00001 0.00042 0.00044 2.16679 A9 1.96133 -0.00003 -0.00002 0.00063 0.00061 1.96194 A10 2.15171 0.00017 -0.00001 -0.00104 -0.00105 2.15066 A11 1.91278 0.00000 -0.00000 0.00002 0.00002 1.91280 A12 1.93305 0.00000 0.00000 0.00010 0.00010 1.93315 A13 1.93597 -0.00000 0.00000 -0.00007 -0.00007 1.93589 A14 1.89284 0.00000 -0.00000 0.00013 0.00012 1.89296 A15 1.89260 -0.00002 0.00000 -0.00031 -0.00031 1.89229 A16 1.89560 0.00001 -0.00000 0.00014 0.00013 1.89574 A17 3.16617 -0.00001 0.00002 0.00014 0.00016 3.16633 A18 3.14628 -0.00002 -0.00000 -0.00025 -0.00026 3.14603 A19 3.16812 -0.00002 0.00000 -0.00067 -0.00067 3.16745 A20 3.13196 0.00001 -0.00001 0.00032 0.00032 3.13228 D1 3.00414 -0.00001 -0.00011 -0.00542 -0.00552 2.99862 D2 -1.17676 -0.00002 -0.00011 -0.00544 -0.00556 -1.18232 D3 0.88661 -0.00002 -0.00011 -0.00546 -0.00557 0.88104 D4 3.11999 -0.00001 -0.00002 -0.00074 -0.00076 3.11924 D5 -1.07550 0.00001 -0.00002 -0.00051 -0.00053 -1.07603 D6 1.03077 0.00002 -0.00002 -0.00032 -0.00034 1.03043 D7 1.05654 -0.00001 -0.00000 -0.00067 -0.00067 1.05587 D8 -3.13896 0.00000 -0.00001 -0.00044 -0.00044 -3.13940 D9 -1.03268 0.00002 -0.00000 -0.00025 -0.00026 -1.03294 D10 -1.07711 -0.00002 -0.00001 -0.00087 -0.00088 -1.07799 D11 1.01058 -0.00001 -0.00001 -0.00064 -0.00065 1.00993 D12 3.11685 0.00000 -0.00001 -0.00045 -0.00046 3.11639 D13 -1.15192 0.00873 0.00000 0.00000 -0.00000 -1.15192 D14 2.08062 0.00480 0.00024 -0.00009 0.00015 2.08077 D15 -3.04097 -0.00434 0.00027 -0.00019 0.00007 -3.04089 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009974 0.001800 NO RMS Displacement 0.003895 0.001200 NO Predicted change in Energy=-4.194665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923500 0.030132 0.776416 2 8 0 0.440503 0.432325 1.075610 3 6 0 0.703192 0.756816 2.369939 4 8 0 0.231387 1.705675 2.936571 5 6 0 -1.056136 -0.087840 -0.724462 6 1 0 -2.067979 -0.411856 -0.978496 7 1 0 -0.870132 0.873379 -1.205881 8 1 0 -0.350113 -0.818786 -1.121689 9 1 0 -1.105959 -0.929124 1.269181 10 1 0 -1.607456 0.777321 1.183895 11 6 0 1.710852 -0.099198 2.960039 12 6 0 2.530318 -0.804357 3.479600 13 1 0 3.260008 -1.424488 3.943037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453196 0.000000 3 C 2.390295 1.359995 0.000000 4 O 2.967739 2.264581 1.201668 0.000000 5 C 1.511339 2.398074 3.658414 4.275227 0.000000 6 H 2.141239 3.350295 4.500800 5.009867 1.092404 7 H 2.154859 2.667864 3.908379 4.366460 1.091011 8 H 2.156905 2.649241 3.972838 4.814615 1.091119 9 H 1.093745 2.069434 2.706859 3.392764 2.164452 10 H 1.091845 2.079635 2.597347 2.704636 2.166629 11 C 3.424141 2.333961 1.447880 2.333867 4.607808 12 C 4.464575 3.416998 2.647074 3.446770 5.572269 13 H 5.444735 4.429390 3.710800 4.470284 6.496250 6 7 8 9 10 6 H 0.000000 7 H 1.771545 0.000000 8 H 1.771204 1.772268 0.000000 9 H 2.499020 3.070922 2.509928 0.000000 10 H 2.510410 2.502779 3.073140 1.780653 0.000000 11 C 5.467118 4.996226 4.628810 3.388539 3.864471 12 C 6.416620 6.027570 5.428531 4.257232 4.989302 13 H 7.323548 6.989250 6.249104 5.143594 6.012739 11 12 13 11 C 0.000000 12 C 1.199466 0.000000 13 H 2.263308 1.063853 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5935087 1.5330584 1.2696372 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6333171525 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.89D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000546 -0.003650 -0.000713 Rot= 1.000000 0.000588 -0.000007 0.000513 Ang= 0.09 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) = -344.620883150 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0039 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 6 -0.001307286 0.005245211 -0.001052833 2 8 -0.000827664 -0.009734275 0.002617931 3 6 0.007708821 0.008544969 -0.003728783 4 8 -0.005568471 -0.004051918 0.002148116 5 6 0.000001313 0.000035580 -0.000000755 6 1 0.000003422 -0.000011437 -0.000008545 7 1 -0.000001981 -0.000007042 0.000006583 8 1 -0.000005570 -0.000015861 0.000000865 9 1 0.000000831 -0.000006358 -0.000000270 10 1 0.000003401 0.000003862 0.000009145 11 6 -0.000011724 -0.000007759 0.000008728 12 6 0.000007860 0.000008039 -0.000000031 13 1 -0.000002954 -0.000003011 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.009734275 RMS 0.002913335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008749921 RMS 0.001588473 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 50 out of 61 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= -4.87D-07 DEPred=-4.19D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.93D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00238 0.00318 0.01186 0.02948 0.04088 Eigenvalues --- 0.04507 0.04583 0.04785 0.05187 0.06609 Eigenvalues --- 0.08176 0.10350 0.13723 0.13889 0.14830 Eigenvalues --- 0.15011 0.16570 0.18604 0.23951 0.26574 Eigenvalues --- 0.28502 0.32597 0.33737 0.34331 0.34503 Eigenvalues --- 0.34734 0.35022 0.35404 0.38051 0.44391 Eigenvalues --- 0.91140 1.060561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.51944309D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24596 -0.24596 Iteration 1 RMS(Cart)= 0.00093810 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74614 -0.00001 0.00001 -0.00002 -0.00001 2.74613 R2 2.85602 0.00000 -0.00001 0.00000 -0.00000 2.85601 R3 2.06688 0.00001 -0.00000 0.00002 0.00002 2.06689 R4 2.06329 0.00000 0.00000 0.00001 0.00001 2.06330 R5 2.57002 -0.00001 -0.00012 0.00006 -0.00006 2.56996 R6 2.27082 -0.00000 0.00004 -0.00003 0.00001 2.27084 R7 2.73610 0.00000 0.00006 -0.00005 0.00001 2.73611 R8 2.06434 0.00000 0.00000 0.00000 0.00001 2.06435 R9 2.06171 -0.00001 -0.00002 -0.00001 -0.00003 2.06168 R10 2.06192 0.00001 0.00001 0.00001 0.00003 2.06194 R11 2.26666 0.00000 -0.00000 0.00000 -0.00000 2.26666 R12 2.01039 -0.00000 -0.00000 0.00000 -0.00000 2.01039 A1 1.88435 0.00000 -0.00006 0.00006 0.00001 1.88435 A2 1.88237 0.00000 0.00000 -0.00003 -0.00002 1.88235 A3 1.89836 -0.00001 -0.00002 -0.00004 -0.00005 1.89831 A4 1.94369 -0.00000 0.00002 -0.00003 -0.00001 1.94368 A5 1.94879 0.00001 0.00005 0.00001 0.00006 1.94885 A6 1.90451 -0.00000 0.00000 0.00002 0.00002 1.90452 A7 2.03005 -0.00001 -0.00012 0.00009 -0.00003 2.03002 A8 2.16679 0.00007 0.00011 -0.00010 0.00000 2.16680 A9 1.96194 -0.00010 0.00015 -0.00007 0.00008 1.96202 A10 2.15066 0.00035 -0.00026 0.00018 -0.00008 2.15058 A11 1.91280 0.00001 0.00000 0.00005 0.00006 1.91286 A12 1.93315 -0.00000 0.00002 0.00000 0.00003 1.93317 A13 1.93589 -0.00001 -0.00002 -0.00003 -0.00005 1.93584 A14 1.89296 -0.00000 0.00003 0.00003 0.00006 1.89302 A15 1.89229 -0.00001 -0.00008 -0.00010 -0.00017 1.89212 A16 1.89574 0.00001 0.00003 0.00005 0.00008 1.89581 A17 3.16633 0.00000 0.00004 -0.00001 0.00003 3.16636 A18 3.14603 -0.00000 -0.00006 -0.00001 -0.00007 3.14595 A19 3.16745 -0.00001 -0.00016 -0.00020 -0.00036 3.16709 A20 3.13228 0.00000 0.00008 0.00022 0.00030 3.13258 D1 2.99862 -0.00000 -0.00136 -0.00004 -0.00140 2.99722 D2 -1.18232 -0.00000 -0.00137 -0.00006 -0.00142 -1.18374 D3 0.88104 -0.00001 -0.00137 -0.00007 -0.00144 0.87959 D4 3.11924 -0.00000 -0.00019 0.00011 -0.00007 3.11916 D5 -1.07603 0.00000 -0.00013 0.00018 0.00005 -1.07598 D6 1.03043 0.00001 -0.00008 0.00022 0.00013 1.03056 D7 1.05587 -0.00000 -0.00017 0.00012 -0.00004 1.05582 D8 -3.13940 0.00000 -0.00011 0.00019 0.00008 -3.13932 D9 -1.03294 0.00001 -0.00006 0.00023 0.00016 -1.03278 D10 -1.07799 -0.00001 -0.00022 0.00012 -0.00010 -1.07809 D11 1.00993 -0.00000 -0.00016 0.00018 0.00002 1.00995 D12 3.11639 0.00000 -0.00011 0.00022 0.00011 3.11649 D13 -1.15192 0.00875 -0.00000 0.00000 0.00000 -1.15192 D14 2.08077 0.00480 0.00004 -0.00006 -0.00003 2.08074 D15 -3.04089 -0.00434 0.00002 -0.00007 -0.00004 -3.04094 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002228 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-2.926386D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923306 0.029541 0.776373 2 8 0 0.440811 0.431496 1.075334 3 6 0 0.703532 0.756717 2.369439 4 8 0 0.231991 1.706083 2.935455 5 6 0 -1.056506 -0.087415 -0.724533 6 1 0 -2.068418 -0.411307 -0.978467 7 1 0 -0.870616 0.874085 -1.205396 8 1 0 -0.350714 -0.818228 -1.122455 9 1 0 -1.105577 -0.930060 1.268551 10 1 0 -1.607054 0.776484 1.184666 11 6 0 1.710867 -0.099206 2.960243 12 6 0 2.530237 -0.804086 3.480333 13 1 0 3.259739 -1.424104 3.944217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453190 0.000000 3 C 2.390240 1.359963 0.000000 4 O 2.967683 2.264559 1.201675 0.000000 5 C 1.511337 2.398072 3.658273 4.274620 0.000000 6 H 2.141283 3.350321 4.500719 5.009392 1.092408 7 H 2.154864 2.667856 3.907834 4.365159 1.090993 8 H 2.156878 2.649264 3.973061 4.814388 1.091133 9 H 1.093753 2.069417 2.707407 3.393658 2.164450 10 H 1.091851 2.079597 2.596707 2.703979 2.166672 11 C 3.424139 2.334002 1.447887 2.333829 4.608261 12 C 4.464672 3.417072 2.647081 3.446705 5.573082 13 H 5.444830 4.429457 3.710807 4.470227 6.497225 6 7 8 9 10 6 H 0.000000 7 H 1.771570 0.000000 8 H 1.771109 1.772314 0.000000 9 H 2.499052 3.070922 2.509828 0.000000 10 H 2.510548 2.502851 3.073159 1.780677 0.000000 11 C 5.467526 4.996388 4.629852 3.388878 3.863691 12 C 6.417383 6.028110 5.430077 4.257581 4.988534 13 H 7.324468 6.989993 6.250889 5.143855 6.011936 11 12 13 11 C 0.000000 12 C 1.199465 0.000000 13 H 2.263308 1.063853 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5959951 1.5328043 1.2696077 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6342020416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.89D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000122 -0.000860 -0.000147 Rot= 1.000000 0.000146 -0.000000 0.000123 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) = -344.620883182 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0039 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 6 -0.001312982 0.005243684 -0.001055157 2 8 -0.000828466 -0.009733749 0.002616049 3 6 0.007715285 0.008541175 -0.003701122 4 8 -0.005570704 -0.004048211 0.002143697 5 6 -0.000002197 0.000003768 -0.000001924 6 1 -0.000000214 -0.000001577 -0.000002111 7 1 0.000000020 -0.000001006 0.000001126 8 1 -0.000000753 -0.000002031 0.000001052 9 1 0.000001384 -0.000001147 -0.000000784 10 1 0.000002658 0.000001071 0.000000674 11 6 -0.000004503 -0.000001796 -0.000002006 12 6 0.000001321 0.000000342 -0.000000241 13 1 -0.000000848 -0.000000524 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.009733749 RMS 0.002912402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008750212 RMS 0.001588496 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 50 out of 61 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= -3.14D-08 DEPred=-2.93D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.54D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00231 0.00294 0.01164 0.02925 0.04095 Eigenvalues --- 0.04468 0.04581 0.04782 0.05078 0.06610 Eigenvalues --- 0.08179 0.10371 0.13651 0.13849 0.14832 Eigenvalues --- 0.14993 0.16569 0.19421 0.23895 0.26551 Eigenvalues --- 0.28579 0.32878 0.33740 0.34372 0.34430 Eigenvalues --- 0.34832 0.35022 0.35438 0.38051 0.45048 Eigenvalues --- 0.91143 1.060591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.19297686D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.19696 -0.19696 0.00000 Iteration 1 RMS(Cart)= 0.00017069 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74613 0.00000 -0.00000 -0.00000 -0.00000 2.74613 R2 2.85601 0.00000 -0.00000 0.00000 0.00000 2.85602 R3 2.06689 0.00000 0.00000 -0.00000 0.00000 2.06690 R4 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R5 2.56996 0.00000 -0.00001 0.00002 0.00001 2.56996 R6 2.27084 -0.00000 0.00000 -0.00001 -0.00000 2.27083 R7 2.73611 -0.00000 0.00000 -0.00001 -0.00001 2.73610 R8 2.06435 0.00000 0.00000 0.00000 0.00000 2.06436 R9 2.06168 -0.00000 -0.00001 0.00000 -0.00001 2.06167 R10 2.06194 0.00000 0.00001 -0.00000 0.00000 2.06195 R11 2.26666 0.00000 -0.00000 0.00000 0.00000 2.26666 R12 2.01039 0.00000 -0.00000 0.00000 -0.00000 2.01039 A1 1.88435 0.00001 0.00000 0.00003 0.00003 1.88438 A2 1.88235 -0.00000 -0.00000 -0.00001 -0.00001 1.88233 A3 1.89831 -0.00000 -0.00001 -0.00001 -0.00002 1.89829 A4 1.94368 -0.00000 -0.00000 -0.00001 -0.00001 1.94367 A5 1.94885 0.00000 0.00001 -0.00000 0.00001 1.94886 A6 1.90452 0.00000 0.00000 0.00001 0.00001 1.90454 A7 2.03002 0.00000 -0.00001 0.00002 0.00001 2.03003 A8 2.16680 0.00007 0.00000 -0.00001 -0.00001 2.16678 A9 1.96202 -0.00011 0.00002 -0.00002 -0.00001 1.96201 A10 2.15058 0.00037 -0.00002 0.00004 0.00002 2.15060 A11 1.91286 0.00000 0.00001 -0.00000 0.00001 1.91287 A12 1.93317 -0.00000 0.00001 0.00000 0.00001 1.93318 A13 1.93584 -0.00000 -0.00001 -0.00000 -0.00001 1.93583 A14 1.89302 -0.00000 0.00001 -0.00000 0.00001 1.89303 A15 1.89212 -0.00000 -0.00003 0.00001 -0.00003 1.89209 A16 1.89581 0.00000 0.00002 0.00000 0.00002 1.89583 A17 3.16636 -0.00000 0.00001 -0.00001 -0.00001 3.16636 A18 3.14595 0.00000 -0.00001 0.00001 -0.00000 3.14595 A19 3.16709 -0.00000 -0.00007 -0.00002 -0.00009 3.16700 A20 3.13258 0.00000 0.00006 -0.00001 0.00005 3.13263 D1 2.99722 0.00000 -0.00028 0.00000 -0.00027 2.99694 D2 -1.18374 0.00000 -0.00028 -0.00000 -0.00028 -1.18402 D3 0.87959 -0.00000 -0.00028 -0.00000 -0.00029 0.87931 D4 3.11916 -0.00000 -0.00001 -0.00001 -0.00002 3.11914 D5 -1.07598 0.00000 0.00001 -0.00001 0.00000 -1.07598 D6 1.03056 0.00000 0.00003 -0.00001 0.00002 1.03058 D7 1.05582 -0.00000 -0.00001 -0.00000 -0.00001 1.05581 D8 -3.13932 0.00000 0.00002 -0.00001 0.00001 -3.13931 D9 -1.03278 0.00000 0.00003 -0.00001 0.00003 -1.03275 D10 -1.07809 -0.00000 -0.00002 -0.00001 -0.00002 -1.07812 D11 1.00995 0.00000 0.00000 -0.00001 -0.00000 1.00995 D12 3.11649 0.00000 0.00002 -0.00001 0.00001 3.11651 D13 -1.15192 0.00875 0.00000 0.00000 -0.00000 -1.15192 D14 2.08074 0.00480 -0.00001 0.00001 -0.00000 2.08073 D15 -3.04094 -0.00434 -0.00001 0.00000 -0.00000 -3.04094 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-7.279078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4532 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5113 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.36 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2017 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4479 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.091 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1995 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0639 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9655 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.8504 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.765 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.3647 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.6609 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.1212 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3116 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.1482 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 112.4155 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.219 -DE/DX = 0.0004 ! ! A11 A(1,5,6) 109.5989 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.7627 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.9156 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4621 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4105 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6221 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.4193 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.2498 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.4609 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.4836 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 171.728 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -67.8233 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 50.3971 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 178.7148 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.6491 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.0469 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.4942 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.8697 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -59.1737 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.7702 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 57.8659 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 178.5619 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -65.9999 -DE/DX = 0.0088 ! ! D14 D(1,2,3,11) 119.2174 -DE/DX = 0.0048 ! ! D15 D(2,3,4,11) -174.2329 -DE/DX = -0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02691499 RMS(Int)= 0.00910304 Iteration 2 RMS(Cart)= 0.00050990 RMS(Int)= 0.00909682 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00909682 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00909682 Iteration 1 RMS(Cart)= 0.00956780 RMS(Int)= 0.00322905 Iteration 2 RMS(Cart)= 0.00339859 RMS(Int)= 0.00357977 Iteration 3 RMS(Cart)= 0.00120697 RMS(Int)= 0.00384851 Iteration 4 RMS(Cart)= 0.00042863 RMS(Int)= 0.00395787 Iteration 5 RMS(Cart)= 0.00015222 RMS(Int)= 0.00399826 Iteration 6 RMS(Cart)= 0.00005406 RMS(Int)= 0.00401280 Iteration 7 RMS(Cart)= 0.00001920 RMS(Int)= 0.00401798 Iteration 8 RMS(Cart)= 0.00000682 RMS(Int)= 0.00401983 Iteration 9 RMS(Cart)= 0.00000242 RMS(Int)= 0.00402048 Iteration 10 RMS(Cart)= 0.00000086 RMS(Int)= 0.00402072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933591 0.043466 0.772538 2 8 0 0.440473 0.401482 1.081820 3 6 0 0.700391 0.733849 2.374681 4 8 0 0.177118 1.646586 2.955515 5 6 0 -1.054668 -0.087539 -0.728243 6 1 0 -2.074512 -0.379244 -0.989498 7 1 0 -0.830187 0.860868 -1.218647 8 1 0 -0.370546 -0.847405 -1.109363 9 1 0 -1.154506 -0.903043 1.274257 10 1 0 -1.595233 0.818799 1.164101 11 6 0 1.726338 -0.101485 2.962950 12 6 0 2.560669 -0.790296 3.480809 13 1 0 3.303238 -1.396038 3.942841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453232 0.000000 3 C 2.390269 1.359968 0.000000 4 O 2.927295 2.265032 1.201779 0.000000 5 C 1.511346 2.398107 3.658284 4.253770 0.000000 6 H 2.141298 3.350380 4.500751 4.973626 1.092442 7 H 2.154915 2.667914 3.907789 4.365277 1.091038 8 H 2.156901 2.649293 3.973138 4.800329 1.091179 9 H 1.093803 2.069486 2.707580 3.331736 2.164491 10 H 1.091894 2.079668 2.596653 2.652475 2.166708 11 C 3.448788 2.333469 1.447899 2.335785 4.621590 12 C 4.498861 3.416243 2.647106 3.449007 5.592910 13 H 5.483951 4.428537 3.710843 4.472695 6.520931 6 7 8 9 10 6 H 0.000000 7 H 1.771646 0.000000 8 H 1.771170 1.772401 0.000000 9 H 2.499073 3.071015 2.509847 0.000000 10 H 2.510579 2.502909 3.073228 1.780763 0.000000 11 C 5.490488 4.994768 4.640803 3.434158 3.887881 12 C 6.452714 6.025706 5.446555 4.322512 5.022733 13 H 7.367635 6.987116 6.270762 5.218799 6.051604 11 12 13 11 C 0.000000 12 C 1.199478 0.000000 13 H 2.263331 1.063863 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6871393 1.5249724 1.2663171 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6802807629 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.87D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003753 0.007837 -0.000350 Rot= 0.999948 -0.006494 0.000596 -0.007862 Ang= -1.17 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) = -344.622256458 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0039 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 6 -0.001805662 0.006343607 -0.001149886 2 8 0.001269787 -0.010043444 0.003357158 3 6 0.002414079 0.005316626 -0.003169719 4 8 -0.003758648 -0.002931646 0.002028134 5 6 0.000173170 -0.000045877 -0.000011215 6 1 0.000029366 0.000020059 0.000025159 7 1 -0.000025242 -0.000024836 -0.000032919 8 1 -0.000022654 0.000025502 -0.000065464 9 1 0.000287246 0.000156865 0.000088099 10 1 0.000095854 -0.000313668 -0.000013901 11 6 0.001589288 0.001317799 -0.001013823 12 6 -0.000161752 0.000234200 -0.000085027 13 1 -0.000084831 -0.000055187 0.000043405 ------------------------------------------------------------------- Cartesian Forces: Max 0.010043444 RMS 0.002455812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008146830 RMS 0.001589552 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.00294 0.01164 0.02925 0.04095 Eigenvalues --- 0.04464 0.04581 0.04783 0.05078 0.06610 Eigenvalues --- 0.08176 0.10372 0.13651 0.13849 0.14832 Eigenvalues --- 0.14985 0.16569 0.19433 0.23897 0.26552 Eigenvalues --- 0.28578 0.32881 0.33741 0.34373 0.34430 Eigenvalues --- 0.34832 0.35023 0.35439 0.38051 0.45062 Eigenvalues --- 0.91143 1.060591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.07751747D-04 EMin= 2.30812501D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02797370 RMS(Int)= 0.00036379 Iteration 2 RMS(Cart)= 0.00078285 RMS(Int)= 0.00011553 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00011553 Iteration 1 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74621 -0.00007 0.00000 0.00107 0.00107 2.74728 R2 2.85603 0.00007 0.00000 0.00011 0.00011 2.85613 R3 2.06699 -0.00015 0.00000 -0.00070 -0.00070 2.06629 R4 2.06338 -0.00029 0.00000 -0.00101 -0.00101 2.06237 R5 2.56997 -0.00114 0.00000 -0.00367 -0.00367 2.56630 R6 2.27103 0.00039 0.00000 0.00101 0.00101 2.27204 R7 2.73613 -0.00034 0.00000 0.00019 0.00019 2.73632 R8 2.06442 -0.00004 0.00000 -0.00010 -0.00010 2.06432 R9 2.06176 -0.00001 0.00000 0.00002 0.00002 2.06178 R10 2.06203 -0.00001 0.00000 -0.00007 -0.00007 2.06196 R11 2.26668 -0.00029 0.00000 -0.00029 -0.00029 2.26639 R12 2.01041 -0.00001 0.00000 -0.00005 -0.00005 2.01036 A1 1.88435 -0.00006 0.00000 0.00031 0.00031 1.88466 A2 1.88234 -0.00026 0.00000 -0.00393 -0.00393 1.87842 A3 1.89831 0.00012 0.00000 0.00124 0.00124 1.89955 A4 1.94367 0.00019 0.00000 0.00095 0.00095 1.94462 A5 1.94885 0.00007 0.00000 0.00101 0.00101 1.94985 A6 1.90454 -0.00008 0.00000 0.00025 0.00025 1.90479 A7 2.03001 -0.00034 0.00000 0.00264 0.00264 2.03265 A8 2.16743 0.00069 0.00000 0.00378 0.00332 2.17075 A9 1.96132 -0.00062 0.00000 -0.00408 -0.00454 1.95678 A10 2.15356 -0.00002 0.00000 -0.00190 -0.00236 2.15119 A11 1.91284 -0.00006 0.00000 -0.00016 -0.00016 1.91267 A12 1.93319 0.00005 0.00000 0.00031 0.00031 1.93349 A13 1.93582 0.00011 0.00000 0.00066 0.00066 1.93648 A14 1.89304 -0.00002 0.00000 -0.00051 -0.00051 1.89253 A15 1.89212 -0.00002 0.00000 -0.00013 -0.00013 1.89199 A16 1.89584 -0.00006 0.00000 -0.00021 -0.00021 1.89563 A17 3.16636 0.00023 0.00000 0.00548 0.00548 3.17184 A18 3.14595 0.00004 0.00000 -0.00103 -0.00103 3.14492 A19 3.16700 0.00018 0.00000 -0.00178 -0.00178 3.16522 A20 3.13263 0.00010 0.00000 -0.00024 -0.00024 3.13239 D1 2.99694 0.00000 0.00000 -0.02040 -0.02040 2.97654 D2 -1.18403 0.00005 0.00000 -0.02131 -0.02131 -1.20534 D3 0.87932 -0.00012 0.00000 -0.02253 -0.02253 0.85679 D4 3.11914 -0.00012 0.00000 -0.00397 -0.00397 3.11517 D5 -1.07598 -0.00015 0.00000 -0.00451 -0.00451 -1.08050 D6 1.03058 -0.00013 0.00000 -0.00413 -0.00413 1.02645 D7 1.05581 0.00012 0.00000 0.00007 0.00007 1.05589 D8 -3.13931 0.00009 0.00000 -0.00047 -0.00047 -3.13978 D9 -1.03275 0.00011 0.00000 -0.00008 -0.00008 -1.03283 D10 -1.07812 0.00003 0.00000 -0.00164 -0.00164 -1.07976 D11 1.00995 0.00000 0.00000 -0.00218 -0.00218 1.00776 D12 3.11651 0.00003 0.00000 -0.00180 -0.00180 3.11471 D13 -1.04720 0.00815 0.00000 0.00000 0.00000 -1.04720 D14 2.13833 0.00688 0.00000 0.05487 0.05484 2.19316 D15 -3.09293 -0.00139 0.00000 0.06080 0.06080 -3.03213 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.076158 0.001800 NO RMS Displacement 0.027703 0.001200 NO Predicted change in Energy=-1.548659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946893 0.039616 0.769274 2 8 0 0.433047 0.361181 1.094688 3 6 0 0.686562 0.704482 2.383917 4 8 0 0.186049 1.640851 2.948055 5 6 0 -1.056003 -0.081174 -0.733337 6 1 0 -2.079256 -0.349523 -1.005837 7 1 0 -0.806980 0.864668 -1.216819 8 1 0 -0.384780 -0.853386 -1.112463 9 1 0 -1.192676 -0.903704 1.264583 10 1 0 -1.593649 0.827519 1.159113 11 6 0 1.731590 -0.109127 2.969287 12 6 0 2.580992 -0.776904 3.489832 13 1 0 3.336984 -1.364500 3.953466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453799 0.000000 3 C 2.391086 1.358027 0.000000 4 O 2.931655 2.265731 1.202312 0.000000 5 C 1.511401 2.398880 3.656646 4.249790 0.000000 6 H 2.141190 3.350966 4.500123 4.972571 1.092389 7 H 2.155191 2.670998 3.901490 4.351407 1.091047 8 H 2.157396 2.648685 3.974846 4.799466 1.091141 9 H 1.093432 2.066827 2.714904 3.348092 2.164930 10 H 1.091358 2.080654 2.591263 2.651254 2.167061 11 C 3.469359 2.328417 1.447999 2.334860 4.634748 12 C 4.529251 3.412569 2.646964 3.445986 5.616666 13 H 5.519259 4.425317 3.710647 4.468934 6.550678 6 7 8 9 10 6 H 0.000000 7 H 1.771288 0.000000 8 H 1.771016 1.772245 0.000000 9 H 2.499590 3.071361 2.511091 0.000000 10 H 2.511623 2.503054 3.073576 1.780179 0.000000 11 C 5.511982 4.991603 4.657642 3.476880 3.900161 12 C 6.489346 6.027079 5.475653 4.382737 5.043219 13 H 7.413536 6.990956 6.306853 5.287744 6.076553 11 12 13 11 C 0.000000 12 C 1.199324 0.000000 13 H 2.263152 1.063836 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7693510 1.5145968 1.2606246 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5874121464 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.86D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.002326 -0.018315 0.005244 Rot= 1.000000 0.000419 -0.000347 -0.000048 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) = -344.622409586 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0039 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 6 -0.001074670 0.006049511 -0.001355668 2 8 -0.001492964 -0.011341641 0.003312872 3 6 0.008744417 0.010094794 -0.004731011 4 8 -0.006188968 -0.004822288 0.002626675 5 6 0.000027365 0.000031560 0.000004783 6 1 0.000000960 -0.000005896 0.000000867 7 1 -0.000002405 -0.000008278 0.000001108 8 1 -0.000002042 -0.000009494 -0.000000662 9 1 -0.000012367 -0.000007083 -0.000002256 10 1 0.000001566 0.000001155 0.000022472 11 6 -0.000003028 0.000004435 0.000130318 12 6 -0.000001303 0.000014439 -0.000001061 13 1 0.000003439 -0.000001215 -0.000008437 ------------------------------------------------------------------- Cartesian Forces: Max 0.011341641 RMS 0.003399305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009996231 RMS 0.001815816 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 51 out of 61 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= -1.53D-04 DEPred=-1.55D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 7.5944D-01 2.7267D-01 Trust test= 9.89D-01 RLast= 9.09D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00293 0.01164 0.02921 0.04100 Eigenvalues --- 0.04549 0.04581 0.04779 0.05077 0.06611 Eigenvalues --- 0.08181 0.10373 0.13654 0.13853 0.14827 Eigenvalues --- 0.14994 0.16570 0.19415 0.23876 0.26543 Eigenvalues --- 0.28575 0.32880 0.33740 0.34372 0.34430 Eigenvalues --- 0.34833 0.35024 0.35441 0.38051 0.44954 Eigenvalues --- 0.91138 1.060561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.40634602D-07 EMin= 2.30707645D-03 Quartic linear search produced a step of -0.00521. Iteration 1 RMS(Cart)= 0.00318718 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74728 -0.00003 -0.00001 0.00005 0.00004 2.74733 R2 2.85613 -0.00001 -0.00000 -0.00002 -0.00002 2.85612 R3 2.06629 0.00001 0.00000 0.00002 0.00002 2.06631 R4 2.06237 0.00001 0.00001 -0.00001 -0.00000 2.06236 R5 2.56630 -0.00007 0.00002 -0.00034 -0.00032 2.56597 R6 2.27204 0.00005 -0.00001 0.00014 0.00013 2.27217 R7 2.73632 0.00004 -0.00000 0.00014 0.00013 2.73646 R8 2.06432 0.00000 0.00000 0.00002 0.00002 2.06434 R9 2.06178 -0.00001 -0.00000 -0.00005 -0.00005 2.06173 R10 2.06196 0.00001 0.00000 0.00003 0.00003 2.06198 R11 2.26639 -0.00001 0.00000 -0.00001 -0.00001 2.26639 R12 2.01036 -0.00000 0.00000 -0.00000 -0.00000 2.01036 A1 1.88466 -0.00004 -0.00000 0.00001 0.00001 1.88467 A2 1.87842 0.00002 0.00002 -0.00008 -0.00006 1.87836 A3 1.89955 0.00000 -0.00001 -0.00016 -0.00016 1.89939 A4 1.94462 0.00000 -0.00000 -0.00003 -0.00003 1.94459 A5 1.94985 0.00003 -0.00001 0.00018 0.00017 1.95003 A6 1.90479 -0.00001 -0.00000 0.00006 0.00006 1.90484 A7 2.03265 -0.00012 -0.00001 -0.00048 -0.00050 2.03215 A8 2.17075 0.00016 -0.00002 0.00025 0.00023 2.17099 A9 1.95678 -0.00002 0.00002 0.00064 0.00067 1.95744 A10 2.15119 0.00027 0.00001 -0.00088 -0.00087 2.15032 A11 1.91267 -0.00000 0.00000 0.00003 0.00003 1.91271 A12 1.93349 0.00001 -0.00000 0.00008 0.00008 1.93357 A13 1.93648 -0.00000 -0.00000 -0.00009 -0.00009 1.93639 A14 1.89253 0.00000 0.00000 0.00007 0.00007 1.89261 A15 1.89199 -0.00000 0.00000 -0.00019 -0.00019 1.89180 A16 1.89563 0.00000 0.00000 0.00010 0.00010 1.89572 A17 3.17184 -0.00002 -0.00003 -0.00007 -0.00010 3.17174 A18 3.14492 -0.00002 0.00001 -0.00012 -0.00012 3.14480 A19 3.16522 -0.00002 0.00001 -0.00106 -0.00105 3.16417 A20 3.13239 -0.00000 0.00000 0.00021 0.00021 3.13260 D1 2.97654 -0.00001 0.00011 -0.00452 -0.00441 2.97213 D2 -1.20534 -0.00001 0.00011 -0.00459 -0.00448 -1.20982 D3 0.85679 -0.00001 0.00012 -0.00465 -0.00453 0.85226 D4 3.11517 0.00000 0.00002 -0.00041 -0.00039 3.11478 D5 -1.08050 0.00000 0.00002 -0.00025 -0.00023 -1.08073 D6 1.02645 0.00001 0.00002 -0.00014 -0.00012 1.02633 D7 1.05589 -0.00000 -0.00000 -0.00030 -0.00030 1.05558 D8 -3.13978 0.00000 0.00000 -0.00015 -0.00014 -3.13992 D9 -1.03283 0.00000 0.00000 -0.00004 -0.00003 -1.03286 D10 -1.07976 -0.00001 0.00001 -0.00048 -0.00048 -1.08024 D11 1.00776 -0.00001 0.00001 -0.00033 -0.00032 1.00745 D12 3.11471 -0.00000 0.00001 -0.00022 -0.00021 3.11450 D13 -1.04720 0.01000 -0.00000 0.00000 -0.00000 -1.04720 D14 2.19316 0.00549 -0.00029 -0.00002 -0.00031 2.19286 D15 -3.03213 -0.00498 -0.00032 -0.00011 -0.00043 -3.03256 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007994 0.001800 NO RMS Displacement 0.003187 0.001200 NO Predicted change in Energy=-2.503472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946208 0.037746 0.769132 2 8 0 0.434211 0.358493 1.093427 3 6 0 0.687845 0.704061 2.381846 4 8 0 0.188281 1.642026 2.944320 5 6 0 -1.057312 -0.079852 -0.733576 6 1 0 -2.080858 -0.347912 -1.005306 7 1 0 -0.809075 0.866993 -1.215434 8 1 0 -0.386539 -0.851272 -1.115142 9 1 0 -1.191360 -0.906645 1.262737 10 1 0 -1.592242 0.824906 1.161656 11 6 0 1.731678 -0.109225 2.969967 12 6 0 2.580552 -0.776164 3.492437 13 1 0 3.336013 -1.363154 3.957696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453823 0.000000 3 C 2.390596 1.357855 0.000000 4 O 2.931249 2.265776 1.202381 0.000000 5 C 1.511392 2.398901 3.655947 4.247738 0.000000 6 H 2.141213 3.351009 4.499463 4.970753 1.092401 7 H 2.155216 2.671175 3.899711 4.347292 1.091020 8 H 2.157330 2.648573 3.975209 4.798561 1.091155 9 H 1.093445 2.066814 2.716283 3.350650 2.164907 10 H 1.091355 2.080554 2.588873 2.648742 2.167174 11 C 3.469344 2.328859 1.448070 2.334440 4.636330 12 C 4.529556 3.413133 2.647039 3.445437 5.619439 13 H 5.519681 4.425896 3.710724 4.468361 6.554098 6 7 8 9 10 6 H 0.000000 7 H 1.771322 0.000000 8 H 1.770918 1.772295 0.000000 9 H 2.499482 3.071363 2.510998 0.000000 10 H 2.511966 2.503134 3.073614 1.780223 0.000000 11 C 5.513184 4.992596 4.661072 3.477739 3.897568 12 C 6.491675 6.029394 5.480790 4.383596 5.040652 13 H 7.416508 6.994039 6.312931 5.288507 6.073972 11 12 13 11 C 0.000000 12 C 1.199320 0.000000 13 H 2.263147 1.063835 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7792972 1.5136819 1.2605637 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5916199209 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.86D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000507 -0.002995 -0.000653 Rot= 1.000000 0.000496 -0.000000 0.000437 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) = -344.622409862 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0039 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 6 -0.001076357 0.006035451 -0.001403137 2 8 -0.001524430 -0.011327281 0.003338441 3 6 0.008810567 0.010105219 -0.004477566 4 8 -0.006213489 -0.004817688 0.002528283 5 6 0.000000800 -0.000008266 0.000003815 6 1 0.000002407 0.000004530 0.000003611 7 1 0.000001915 0.000002044 -0.000003941 8 1 0.000002890 0.000003378 -0.000002571 9 1 -0.000002439 0.000001232 -0.000000068 10 1 -0.000002150 0.000000356 0.000000114 11 6 0.000000969 -0.000000055 0.000013848 12 6 -0.000002353 -0.000000064 0.000000526 13 1 0.000001671 0.000001144 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.011327281 RMS 0.003394304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009992433 RMS 0.001814429 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 51 out of 61 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-07 DEPred=-2.50D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.00D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00224 0.00287 0.01166 0.02902 0.04099 Eigenvalues --- 0.04543 0.04580 0.04778 0.05095 0.06609 Eigenvalues --- 0.08182 0.10377 0.13674 0.13859 0.14857 Eigenvalues --- 0.14993 0.16569 0.18874 0.23917 0.26288 Eigenvalues --- 0.28566 0.32697 0.33734 0.34342 0.34445 Eigenvalues --- 0.34817 0.35023 0.35317 0.38051 0.44889 Eigenvalues --- 0.91099 1.060511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.58495482D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04582 -0.04582 Iteration 1 RMS(Cart)= 0.00015361 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74733 -0.00000 0.00000 0.00001 0.00001 2.74734 R2 2.85612 -0.00000 -0.00000 -0.00000 -0.00000 2.85611 R3 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R4 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 R5 2.56597 -0.00001 -0.00001 -0.00003 -0.00004 2.56593 R6 2.27217 0.00001 0.00001 0.00001 0.00002 2.27219 R7 2.73646 0.00001 0.00001 0.00001 0.00002 2.73648 R8 2.06434 -0.00000 0.00000 -0.00001 -0.00001 2.06433 R9 2.06173 0.00000 -0.00000 0.00001 0.00001 2.06174 R10 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 R11 2.26639 -0.00000 -0.00000 -0.00000 -0.00000 2.26639 R12 2.01036 0.00000 -0.00000 0.00000 -0.00000 2.01036 A1 1.88467 -0.00001 0.00000 -0.00004 -0.00004 1.88463 A2 1.87836 0.00001 -0.00000 0.00002 0.00001 1.87837 A3 1.89939 0.00000 -0.00001 0.00001 0.00000 1.89939 A4 1.94459 0.00000 -0.00000 0.00002 0.00002 1.94461 A5 1.95003 0.00000 0.00001 -0.00001 0.00000 1.95003 A6 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A7 2.03215 -0.00000 -0.00002 0.00004 0.00001 2.03217 A8 2.17099 0.00010 0.00001 0.00002 0.00003 2.17102 A9 1.95744 -0.00012 0.00003 0.00003 0.00007 1.95751 A10 2.15032 0.00043 -0.00004 -0.00005 -0.00009 2.15023 A11 1.91271 -0.00000 0.00000 -0.00002 -0.00001 1.91269 A12 1.93357 0.00000 0.00000 -0.00001 -0.00000 1.93357 A13 1.93639 0.00000 -0.00000 0.00003 0.00003 1.93641 A14 1.89261 -0.00000 0.00000 -0.00002 -0.00002 1.89259 A15 1.89180 0.00000 -0.00001 0.00005 0.00004 1.89184 A16 1.89572 -0.00000 0.00000 -0.00004 -0.00003 1.89569 A17 3.17174 -0.00000 -0.00000 -0.00002 -0.00003 3.17172 A18 3.14480 -0.00000 -0.00001 -0.00001 -0.00001 3.14479 A19 3.16417 -0.00000 -0.00005 -0.00007 -0.00012 3.16405 A20 3.13260 -0.00000 0.00001 -0.00009 -0.00008 3.13252 D1 2.97213 -0.00000 -0.00020 -0.00001 -0.00022 2.97192 D2 -1.20982 -0.00000 -0.00021 0.00000 -0.00020 -1.21002 D3 0.85226 0.00000 -0.00021 0.00001 -0.00020 0.85207 D4 3.11478 0.00000 -0.00002 0.00008 0.00006 3.11484 D5 -1.08073 0.00000 -0.00001 0.00004 0.00003 -1.08069 D6 1.02633 -0.00000 -0.00001 0.00001 0.00001 1.02634 D7 1.05558 0.00000 -0.00001 0.00007 0.00006 1.05564 D8 -3.13992 -0.00000 -0.00001 0.00004 0.00003 -3.13989 D9 -1.03286 -0.00000 -0.00000 0.00000 0.00000 -1.03286 D10 -1.08024 0.00000 -0.00002 0.00007 0.00005 -1.08019 D11 1.00745 -0.00000 -0.00001 0.00003 0.00002 1.00746 D12 3.11450 -0.00000 -0.00001 -0.00000 -0.00001 3.11449 D13 -1.04720 0.00999 -0.00000 0.00000 0.00000 -1.04720 D14 2.19286 0.00549 -0.00001 -0.00000 -0.00002 2.19284 D15 -3.03256 -0.00495 -0.00002 -0.00002 -0.00004 -3.03260 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.859315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4538 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3579 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2024 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4481 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.091 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1993 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9838 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.6219 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.8269 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4165 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.7283 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.1395 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4338 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3884 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 112.1533 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.2045 -DE/DX = 0.0004 ! ! A11 A(1,5,6) 109.59 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.7854 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.9467 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4384 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.3924 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6169 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 181.7274 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.184 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.2938 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.4847 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 170.2906 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -69.3175 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 48.8309 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 178.4637 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.921 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 58.8044 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.4805 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.9042 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -59.1787 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.8929 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 57.7224 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 178.4478 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -60.0 -DE/DX = 0.01 ! ! D14 D(1,2,3,11) 125.6415 -DE/DX = 0.0055 ! ! D15 D(2,3,4,11) -173.7531 -DE/DX = -0.005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02682343 RMS(Int)= 0.00910687 Iteration 2 RMS(Cart)= 0.00049749 RMS(Int)= 0.00910075 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00910075 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00910075 Iteration 1 RMS(Cart)= 0.00954143 RMS(Int)= 0.00323332 Iteration 2 RMS(Cart)= 0.00339216 RMS(Int)= 0.00358466 Iteration 3 RMS(Cart)= 0.00120583 RMS(Int)= 0.00385415 Iteration 4 RMS(Cart)= 0.00042864 RMS(Int)= 0.00396392 Iteration 5 RMS(Cart)= 0.00015237 RMS(Int)= 0.00400452 Iteration 6 RMS(Cart)= 0.00005417 RMS(Int)= 0.00401914 Iteration 7 RMS(Cart)= 0.00001925 RMS(Int)= 0.00402436 Iteration 8 RMS(Cart)= 0.00000684 RMS(Int)= 0.00402622 Iteration 9 RMS(Cart)= 0.00000243 RMS(Int)= 0.00402688 Iteration 10 RMS(Cart)= 0.00000086 RMS(Int)= 0.00402712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955638 0.051864 0.765438 2 8 0 0.431714 0.328322 1.100949 3 6 0 0.683658 0.681066 2.387732 4 8 0 0.134568 1.581160 2.965934 5 6 0 -1.054869 -0.080425 -0.736885 6 1 0 -2.084281 -0.315949 -1.016592 7 1 0 -0.768537 0.851181 -1.227363 8 1 0 -0.407467 -0.879454 -1.101762 9 1 0 -1.238891 -0.877244 1.267685 10 1 0 -1.577882 0.865911 1.141327 11 6 0 1.745790 -0.111016 2.972087 12 6 0 2.609262 -0.761534 3.491354 13 1 0 3.377558 -1.333882 3.953855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453871 0.000000 3 C 2.390612 1.357835 0.000000 4 O 2.893005 2.266290 1.202492 0.000000 5 C 1.511397 2.398882 3.655896 4.229243 0.000000 6 H 2.141203 3.351014 4.499439 4.937897 1.092427 7 H 2.155266 2.671145 3.899580 4.351116 1.091074 8 H 2.157378 2.648562 3.975217 4.784828 1.091198 9 H 1.093492 2.066909 2.716437 3.288493 2.164968 10 H 1.091399 2.080651 2.588872 2.602549 2.167204 11 C 3.491925 2.328298 1.448097 2.336564 4.647698 12 C 4.560783 3.412263 2.647079 3.447955 5.636291 13 H 5.555437 4.424928 3.710775 4.471067 6.574238 6 7 8 9 10 6 H 0.000000 7 H 1.771383 0.000000 8 H 1.771016 1.772356 0.000000 9 H 2.499532 3.071474 2.511086 0.000000 10 H 2.511940 2.503187 3.073697 1.780300 0.000000 11 C 5.533624 4.988290 4.671537 3.521421 3.918273 12 C 6.522995 6.023011 5.496479 4.445939 5.069850 13 H 7.454744 6.986388 6.331839 5.360562 6.107846 11 12 13 11 C 0.000000 12 C 1.199332 0.000000 13 H 2.263170 1.063846 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8673892 1.5074397 1.2572274 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6456656565 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.83D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.002705 0.009547 0.000349 Rot= 0.999944 -0.006812 0.000607 -0.008112 Ang= -1.22 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) = -344.623965053 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0039 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 6 -0.001373275 0.006940448 -0.001476136 2 8 0.000352403 -0.011169249 0.004089097 3 6 0.003566047 0.006649121 -0.003919158 4 8 -0.004272531 -0.003657671 0.002308347 5 6 0.000193829 -0.000061365 -0.000017169 6 1 0.000031644 0.000021434 0.000028929 7 1 -0.000024724 -0.000026157 -0.000037429 8 1 -0.000020841 0.000026469 -0.000071561 9 1 0.000250559 0.000158889 0.000118429 10 1 0.000080011 -0.000335710 -0.000011134 11 6 0.001479204 0.001265622 -0.000956856 12 6 -0.000185601 0.000240263 -0.000097880 13 1 -0.000076725 -0.000052094 0.000042522 ------------------------------------------------------------------- Cartesian Forces: Max 0.011169249 RMS 0.002811024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009136769 RMS 0.001751681 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00224 0.00287 0.01166 0.02902 0.04099 Eigenvalues --- 0.04538 0.04580 0.04779 0.05095 0.06609 Eigenvalues --- 0.08180 0.10377 0.13674 0.13859 0.14855 Eigenvalues --- 0.14985 0.16568 0.18887 0.23919 0.26288 Eigenvalues --- 0.28564 0.32700 0.33734 0.34342 0.34445 Eigenvalues --- 0.34817 0.35023 0.35317 0.38051 0.44906 Eigenvalues --- 0.91100 1.060511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.73357436D-04 EMin= 2.24499857D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02586336 RMS(Int)= 0.00030609 Iteration 2 RMS(Cart)= 0.00059610 RMS(Int)= 0.00010047 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010047 Iteration 1 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74742 -0.00012 0.00000 0.00086 0.00086 2.74828 R2 2.85613 0.00009 0.00000 0.00015 0.00015 2.85628 R3 2.06640 -0.00015 0.00000 -0.00064 -0.00064 2.06576 R4 2.06245 -0.00030 0.00000 -0.00102 -0.00102 2.06143 R5 2.56594 -0.00124 0.00000 -0.00391 -0.00391 2.56203 R6 2.27238 0.00032 0.00000 0.00095 0.00095 2.27333 R7 2.73651 -0.00031 0.00000 0.00037 0.00037 2.73688 R8 2.06439 -0.00004 0.00000 -0.00008 -0.00008 2.06431 R9 2.06183 -0.00001 0.00000 -0.00000 -0.00000 2.06183 R10 2.06207 -0.00001 0.00000 -0.00008 -0.00008 2.06198 R11 2.26641 -0.00031 0.00000 -0.00031 -0.00031 2.26610 R12 2.01038 -0.00001 0.00000 -0.00005 -0.00005 2.01033 A1 1.88460 -0.00011 0.00000 0.00013 0.00013 1.88473 A2 1.87838 -0.00022 0.00000 -0.00336 -0.00336 1.87503 A3 1.89942 0.00013 0.00000 0.00103 0.00103 1.90044 A4 1.94461 0.00021 0.00000 0.00105 0.00105 1.94566 A5 1.95001 0.00009 0.00000 0.00123 0.00123 1.95125 A6 1.90485 -0.00010 0.00000 -0.00025 -0.00025 1.90459 A7 2.03214 -0.00031 0.00000 0.00180 0.00180 2.03394 A8 2.17172 0.00066 0.00000 0.00365 0.00326 2.17498 A9 1.95672 -0.00059 0.00000 -0.00405 -0.00444 1.95227 A10 2.15354 0.00002 0.00000 -0.00201 -0.00241 2.15113 A11 1.91266 -0.00006 0.00000 -0.00013 -0.00013 1.91253 A12 1.93357 0.00005 0.00000 0.00027 0.00027 1.93384 A13 1.93640 0.00011 0.00000 0.00069 0.00069 1.93709 A14 1.89260 -0.00002 0.00000 -0.00056 -0.00056 1.89204 A15 1.89187 -0.00002 0.00000 -0.00014 -0.00014 1.89173 A16 1.89569 -0.00007 0.00000 -0.00016 -0.00016 1.89553 A17 3.17172 0.00024 0.00000 0.00538 0.00538 3.17709 A18 3.14479 0.00005 0.00000 -0.00092 -0.00092 3.14387 A19 3.16406 0.00015 0.00000 -0.00324 -0.00324 3.16082 A20 3.13252 0.00009 0.00000 0.00044 0.00044 3.13296 D1 2.97191 0.00003 0.00000 -0.00997 -0.00997 2.96194 D2 -1.21003 0.00009 0.00000 -0.01054 -0.01054 -1.22057 D3 0.85208 -0.00009 0.00000 -0.01215 -0.01215 0.83993 D4 3.11484 -0.00011 0.00000 -0.00240 -0.00240 3.11245 D5 -1.08070 -0.00014 0.00000 -0.00301 -0.00301 -1.08371 D6 1.02634 -0.00012 0.00000 -0.00257 -0.00257 1.02376 D7 1.05565 0.00011 0.00000 0.00101 0.00101 1.05666 D8 -3.13989 0.00008 0.00000 0.00039 0.00039 -3.13950 D9 -1.03286 0.00011 0.00000 0.00083 0.00083 -1.03203 D10 -1.08019 0.00003 0.00000 -0.00030 -0.00030 -1.08049 D11 1.00746 0.00000 0.00000 -0.00092 -0.00092 1.00654 D12 3.11449 0.00003 0.00000 -0.00048 -0.00048 3.11401 D13 -0.94248 0.00914 0.00000 0.00000 0.00000 -0.94248 D14 2.25051 0.00731 0.00000 0.05122 0.05119 2.30170 D15 -3.08456 -0.00201 0.00000 0.05686 0.05686 -3.02770 Item Value Threshold Converged? Maximum Force 0.002530 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.069160 0.001800 NO RMS Displacement 0.025698 0.001200 NO Predicted change in Energy=-1.372892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968145 0.052239 0.762896 2 8 0 0.421827 0.295669 1.114725 3 6 0 0.667870 0.652992 2.399204 4 8 0 0.138076 1.572173 2.966319 5 6 0 -1.053304 -0.076957 -0.740639 6 1 0 -2.084297 -0.290297 -1.031923 7 1 0 -0.742342 0.848732 -1.227305 8 1 0 -0.419120 -0.889079 -1.099642 9 1 0 -1.275489 -0.870505 1.261962 10 1 0 -1.576162 0.878624 1.133542 11 6 0 1.749057 -0.118978 2.975966 12 6 0 2.627670 -0.749632 3.493957 13 1 0 3.409345 -1.304982 3.954697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454326 0.000000 3 C 2.390598 1.355767 0.000000 4 O 2.896377 2.266798 1.202994 0.000000 5 C 1.511476 2.399425 3.654297 4.228540 0.000000 6 H 2.141144 3.351435 4.498539 4.938995 1.092386 7 H 2.155525 2.673252 3.895970 4.345686 1.091073 8 H 2.157905 2.648441 3.975104 4.785422 1.091153 9 H 1.093153 2.064587 2.718641 3.296919 2.165524 10 H 1.090860 2.081382 2.586212 2.603593 2.167733 11 C 3.508587 2.323292 1.448294 2.335668 4.654906 12 C 4.586020 3.408686 2.647008 3.444889 5.651006 13 H 5.584986 4.421854 3.710648 4.467227 6.593138 6 7 8 9 10 6 H 0.000000 7 H 1.770989 0.000000 8 H 1.770859 1.772218 0.000000 9 H 2.500544 3.071884 2.512147 0.000000 10 H 2.512730 2.503946 3.074187 1.779423 0.000000 11 C 5.548615 4.981066 4.680238 3.556751 3.930244 12 C 6.549596 6.016815 5.513939 4.497895 5.088711 13 H 7.488396 6.980554 6.354248 5.421002 6.130444 11 12 13 11 C 0.000000 12 C 1.199167 0.000000 13 H 2.262980 1.063820 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9278593 1.5007432 1.2528749 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5931064171 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.82D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.003465 -0.011276 0.005516 Rot= 0.999999 -0.000682 -0.000275 -0.000961 Ang= -0.14 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) = -344.624100487 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0039 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 6 -0.000730756 0.006523473 -0.001618997 2 8 -0.002214166 -0.012381794 0.003850788 3 6 0.009411352 0.011275073 -0.005284504 4 8 -0.006475711 -0.005458810 0.002871489 5 6 0.000044193 0.000014729 0.000017470 6 1 0.000007948 0.000002421 0.000015417 7 1 0.000002222 -0.000004342 -0.000008284 8 1 0.000004406 -0.000002625 -0.000007525 9 1 -0.000032915 0.000000838 0.000000881 10 1 -0.000011807 0.000001184 0.000015344 11 6 -0.000009389 0.000021437 0.000159318 12 6 -0.000003021 0.000006734 0.000000801 13 1 0.000007645 0.000001683 -0.000012197 ------------------------------------------------------------------- Cartesian Forces: Max 0.012381794 RMS 0.003729257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010773467 RMS 0.001957590 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 52 out of 61 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= -1.35D-04 DEPred=-1.37D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 7.5944D-01 2.3905D-01 Trust test= 9.86D-01 RLast= 7.97D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00287 0.01166 0.02897 0.04106 Eigenvalues --- 0.04578 0.04617 0.04779 0.05095 0.06611 Eigenvalues --- 0.08188 0.10379 0.13677 0.13864 0.14856 Eigenvalues --- 0.14995 0.16570 0.18866 0.23920 0.26269 Eigenvalues --- 0.28563 0.32704 0.33733 0.34343 0.34445 Eigenvalues --- 0.34820 0.35032 0.35324 0.38051 0.44774 Eigenvalues --- 0.91098 1.060481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.08657128D-07 EMin= 2.24645211D-03 Quartic linear search produced a step of -0.00956. Iteration 1 RMS(Cart)= 0.00078416 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74828 -0.00003 -0.00001 0.00008 0.00007 2.74835 R2 2.85628 -0.00002 -0.00000 -0.00004 -0.00004 2.85623 R3 2.06576 0.00001 0.00001 0.00001 0.00002 2.06578 R4 2.06143 0.00001 0.00001 -0.00000 0.00001 2.06143 R5 2.56203 -0.00007 0.00004 -0.00039 -0.00035 2.56168 R6 2.27333 0.00003 -0.00001 0.00014 0.00013 2.27346 R7 2.73688 0.00004 -0.00000 0.00013 0.00012 2.73700 R8 2.06431 -0.00001 0.00000 -0.00002 -0.00002 2.06429 R9 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R10 2.06198 0.00001 0.00000 0.00001 0.00001 2.06199 R11 2.26610 -0.00001 0.00000 -0.00001 -0.00000 2.26609 R12 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A1 1.88473 -0.00010 -0.00000 -0.00028 -0.00028 1.88445 A2 1.87503 0.00005 0.00003 0.00016 0.00020 1.87522 A3 1.90044 0.00003 -0.00001 -0.00005 -0.00006 1.90039 A4 1.94566 0.00001 -0.00001 0.00006 0.00005 1.94571 A5 1.95125 0.00003 -0.00001 0.00018 0.00017 1.95141 A6 1.90459 -0.00002 0.00000 -0.00007 -0.00007 1.90452 A7 2.03394 -0.00010 -0.00002 -0.00038 -0.00039 2.03355 A8 2.17498 0.00014 -0.00003 0.00020 0.00017 2.17515 A9 1.95227 0.00001 0.00004 0.00084 0.00089 1.95316 A10 2.15113 0.00030 0.00002 -0.00104 -0.00101 2.15011 A11 1.91253 -0.00002 0.00000 -0.00005 -0.00004 1.91248 A12 1.93384 0.00001 -0.00000 0.00006 0.00006 1.93390 A13 1.93709 0.00001 -0.00001 0.00002 0.00002 1.93710 A14 1.89204 0.00000 0.00001 -0.00001 -0.00000 1.89203 A15 1.89173 0.00000 0.00000 0.00002 0.00002 1.89175 A16 1.89553 -0.00001 0.00000 -0.00004 -0.00004 1.89549 A17 3.17709 -0.00004 -0.00005 -0.00025 -0.00030 3.17679 A18 3.14387 -0.00002 0.00001 -0.00011 -0.00010 3.14377 A19 3.16082 -0.00002 0.00003 -0.00108 -0.00105 3.15976 A20 3.13296 -0.00001 -0.00000 -0.00000 -0.00000 3.13296 D1 2.96194 0.00000 0.00010 -0.00047 -0.00038 2.96156 D2 -1.22057 -0.00001 0.00010 -0.00047 -0.00037 -1.22094 D3 0.83993 0.00001 0.00012 -0.00049 -0.00037 0.83956 D4 3.11245 0.00001 0.00002 0.00007 0.00010 3.11255 D5 -1.08371 0.00001 0.00003 0.00007 0.00010 -1.08361 D6 1.02376 0.00001 0.00002 0.00007 0.00009 1.02386 D7 1.05666 -0.00000 -0.00001 0.00001 0.00000 1.05666 D8 -3.13950 -0.00000 -0.00000 0.00001 0.00001 -3.13949 D9 -1.03203 0.00000 -0.00001 0.00001 0.00000 -1.03202 D10 -1.08049 -0.00001 0.00000 -0.00006 -0.00006 -1.08055 D11 1.00654 -0.00001 0.00001 -0.00007 -0.00006 1.00648 D12 3.11401 -0.00000 0.00000 -0.00007 -0.00006 3.11395 D13 -0.94248 0.01077 -0.00000 0.00000 -0.00000 -0.94248 D14 2.30170 0.00592 -0.00049 0.00006 -0.00043 2.30126 D15 -3.02770 -0.00537 -0.00054 -0.00005 -0.00060 -3.02830 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002218 0.001800 NO RMS Displacement 0.000784 0.001200 YES Predicted change in Energy=-2.570807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968105 0.051985 0.762836 2 8 0 0.422097 0.295257 1.114022 3 6 0 0.668224 0.652520 2.398305 4 8 0 0.138583 1.571726 2.965672 5 6 0 -1.053636 -0.076657 -0.740703 6 1 0 -2.084725 -0.289773 -1.031768 7 1 0 -0.742695 0.849149 -1.227163 8 1 0 -0.419627 -0.888718 -1.100168 9 1 0 -1.275422 -0.870891 1.261697 10 1 0 -1.575846 0.878306 1.134090 11 6 0 1.748968 -0.119276 2.976290 12 6 0 2.627690 -0.749366 3.494780 13 1 0 3.409479 -1.304263 3.955871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454364 0.000000 3 C 2.390183 1.355581 0.000000 4 O 2.896007 2.266795 1.203064 0.000000 5 C 1.511454 2.399190 3.653748 4.227974 0.000000 6 H 2.141084 3.351243 4.498005 4.938401 1.092375 7 H 2.155546 2.672954 3.895302 4.344955 1.091074 8 H 2.157901 2.648195 3.974689 4.785023 1.091158 9 H 1.093163 2.064771 2.718532 3.296865 2.165549 10 H 1.090864 2.081376 2.585550 2.602843 2.167834 11 C 3.508731 2.323891 1.448359 2.335154 4.655367 12 C 4.586439 3.409383 2.647083 3.444282 5.651904 13 H 5.585528 4.422559 3.710727 4.466606 6.594257 6 7 8 9 10 6 H 0.000000 7 H 1.770979 0.000000 8 H 1.770866 1.772197 0.000000 9 H 2.500531 3.071931 2.512193 0.000000 10 H 2.512828 2.504098 3.074268 1.779390 0.000000 11 C 5.548946 4.981491 4.681064 3.556921 3.929792 12 C 6.550398 6.017599 5.515352 4.498412 5.088407 13 H 7.489460 6.981517 6.355963 5.421686 6.130214 11 12 13 11 C 0.000000 12 C 1.199165 0.000000 13 H 2.262978 1.063819 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9325607 1.5003711 1.2528655 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5972647391 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.82D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000183 -0.000597 -0.000279 Rot= 1.000000 0.000061 0.000007 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) = -344.624100769 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0039 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 6 -0.000718047 0.006530571 -0.001664091 2 8 -0.002209171 -0.012406696 0.003867096 3 6 0.009426501 0.011319210 -0.004987857 4 8 -0.006498932 -0.005448409 0.002769229 5 6 0.000012480 0.000009137 0.000005006 6 1 0.000001927 -0.000001645 0.000003894 7 1 0.000000698 -0.000002267 -0.000000426 8 1 0.000000413 -0.000002623 -0.000001714 9 1 -0.000007293 0.000002414 0.000001248 10 1 -0.000007837 0.000000206 -0.000000346 11 6 -0.000000693 -0.000002683 0.000009365 12 6 -0.000002696 -0.000000017 0.000000787 13 1 0.000002649 0.000002801 -0.000002191 ------------------------------------------------------------------- Cartesian Forces: Max 0.012406696 RMS 0.003724991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010765342 RMS 0.001955238 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 52 out of 61 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= -2.82D-07 DEPred=-2.57D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.13D-03 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00226 0.00289 0.01165 0.02831 0.04103 Eigenvalues --- 0.04577 0.04631 0.04776 0.05096 0.06612 Eigenvalues --- 0.08177 0.10388 0.13668 0.13872 0.14895 Eigenvalues --- 0.15008 0.16568 0.18384 0.23767 0.25666 Eigenvalues --- 0.28572 0.32076 0.33727 0.34285 0.34443 Eigenvalues --- 0.34718 0.35034 0.35157 0.38051 0.44334 Eigenvalues --- 0.91095 1.060431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.05706634D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77958 0.22042 Iteration 1 RMS(Cart)= 0.00084849 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74835 -0.00001 -0.00002 0.00001 -0.00001 2.74834 R2 2.85623 -0.00001 0.00001 -0.00002 -0.00001 2.85622 R3 2.06578 0.00000 -0.00000 0.00001 0.00000 2.06578 R4 2.06143 0.00000 -0.00000 0.00002 0.00001 2.06145 R5 2.56168 -0.00002 0.00008 -0.00011 -0.00004 2.56164 R6 2.27346 0.00000 -0.00003 0.00004 0.00001 2.27347 R7 2.73700 0.00000 -0.00003 0.00004 0.00001 2.73702 R8 2.06429 -0.00000 0.00000 -0.00001 -0.00001 2.06428 R9 2.06183 -0.00000 -0.00000 0.00000 0.00000 2.06183 R10 2.06199 0.00000 -0.00000 0.00000 0.00000 2.06199 R11 2.26609 -0.00000 0.00000 -0.00000 -0.00000 2.26609 R12 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A1 1.88445 -0.00003 0.00006 -0.00018 -0.00012 1.88433 A2 1.87522 0.00001 -0.00004 0.00013 0.00009 1.87531 A3 1.90039 0.00001 0.00001 0.00003 0.00005 1.90043 A4 1.94571 0.00001 -0.00001 0.00004 0.00003 1.94574 A5 1.95141 0.00000 -0.00004 0.00005 0.00002 1.95143 A6 1.90452 -0.00001 0.00002 -0.00007 -0.00006 1.90446 A7 2.03355 -0.00001 0.00009 -0.00018 -0.00010 2.03345 A8 2.17515 0.00010 -0.00004 0.00006 0.00002 2.17517 A9 1.95316 -0.00014 -0.00020 0.00025 0.00006 1.95322 A10 2.15011 0.00049 0.00022 -0.00030 -0.00008 2.15004 A11 1.91248 -0.00001 0.00001 -0.00002 -0.00001 1.91247 A12 1.93390 0.00000 -0.00001 0.00001 -0.00000 1.93390 A13 1.93710 0.00000 -0.00000 0.00001 0.00001 1.93711 A14 1.89203 0.00000 0.00000 -0.00000 0.00000 1.89203 A15 1.89175 0.00000 -0.00000 0.00002 0.00001 1.89176 A16 1.89549 -0.00000 0.00001 -0.00002 -0.00001 1.89548 A17 3.17679 -0.00000 0.00007 -0.00009 -0.00003 3.17676 A18 3.14377 -0.00000 0.00002 -0.00004 -0.00002 3.14374 A19 3.15976 -0.00001 0.00023 -0.00049 -0.00026 3.15950 A20 3.13296 -0.00000 0.00000 -0.00010 -0.00010 3.13286 D1 2.96156 0.00000 0.00008 0.00132 0.00140 2.96296 D2 -1.22094 -0.00000 0.00008 0.00134 0.00142 -1.21952 D3 0.83956 0.00001 0.00008 0.00134 0.00142 0.84098 D4 3.11255 -0.00000 -0.00002 0.00018 0.00016 3.11271 D5 -1.08361 0.00000 -0.00002 0.00018 0.00016 -1.08345 D6 1.02386 0.00000 -0.00002 0.00017 0.00015 1.02401 D7 1.05666 -0.00000 -0.00000 0.00011 0.00011 1.05677 D8 -3.13949 -0.00000 -0.00000 0.00011 0.00011 -3.13939 D9 -1.03202 0.00000 -0.00000 0.00010 0.00010 -1.03193 D10 -1.08055 -0.00000 0.00001 0.00014 0.00015 -1.08040 D11 1.00648 -0.00000 0.00001 0.00014 0.00015 1.00663 D12 3.11395 0.00000 0.00001 0.00012 0.00014 3.11408 D13 -0.94248 0.01077 0.00000 0.00000 0.00000 -0.94248 D14 2.30126 0.00593 0.00010 -0.00011 -0.00002 2.30124 D15 -3.02830 -0.00533 0.00013 -0.00017 -0.00004 -3.02833 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001998 0.001800 NO RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-1.697107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968246 0.052555 0.762837 2 8 0 0.421894 0.296019 1.114121 3 6 0 0.667847 0.652395 2.398664 4 8 0 0.137877 1.570986 2.966729 5 6 0 -1.053331 -0.076953 -0.740645 6 1 0 -2.084364 -0.290068 -1.031895 7 1 0 -0.742091 0.848518 -1.227551 8 1 0 -0.419334 -0.889318 -1.099449 9 1 0 -1.275758 -0.870003 1.262166 10 1 0 -1.576085 0.879099 1.133453 11 6 0 1.748816 -0.119445 2.976188 12 6 0 2.627835 -0.749481 3.494236 13 1 0 3.409925 -1.304304 3.954906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454360 0.000000 3 C 2.390092 1.355561 0.000000 4 O 2.895908 2.266796 1.203069 0.000000 5 C 1.511446 2.399074 3.653719 4.228393 0.000000 6 H 2.141068 3.351151 4.497959 4.938712 1.092371 7 H 2.155539 2.672741 3.895616 4.346066 1.091075 8 H 2.157901 2.648128 3.974373 4.785121 1.091159 9 H 1.093164 2.064835 2.717889 3.295804 2.165562 10 H 1.090871 2.081412 2.585998 2.603320 2.167845 11 C 3.508694 2.323924 1.448366 2.335117 4.654963 12 C 4.586459 3.409427 2.647091 3.444231 5.651327 13 H 5.585584 4.422603 3.710735 4.466552 6.593576 6 7 8 9 10 6 H 0.000000 7 H 1.770977 0.000000 8 H 1.770872 1.772190 0.000000 9 H 2.500577 3.071939 2.512182 0.000000 10 H 2.512774 2.504161 3.074284 1.779360 0.000000 11 C 5.548614 4.981264 4.680214 3.556579 3.930360 12 C 6.549943 6.017083 5.514231 4.498300 5.089059 13 H 7.488930 6.980813 6.354679 5.421724 6.130917 11 12 13 11 C 0.000000 12 C 1.199164 0.000000 13 H 2.262977 1.063818 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9309800 1.5005612 1.2529009 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.5991144843 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.82D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000085 0.000834 0.000097 Rot= 1.000000 -0.000163 0.000011 -0.000136 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) = -344.624100791 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0039 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 6 -0.000721873 0.006535508 -0.001671772 2 8 -0.002208573 -0.012414643 0.003866474 3 6 0.009430361 0.011332505 -0.004951656 4 8 -0.006499717 -0.005453509 0.002756445 5 6 0.000004787 0.000006327 0.000001039 6 1 0.000000255 -0.000002192 0.000000774 7 1 -0.000000184 -0.000001660 0.000000625 8 1 -0.000000497 -0.000002085 -0.000000305 9 1 -0.000002490 0.000000793 0.000000501 10 1 -0.000002781 -0.000000804 -0.000000727 11 6 0.000000564 -0.000001128 -0.000001143 12 6 -0.000000750 -0.000000383 0.000000281 13 1 0.000000899 0.000001272 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.012414643 RMS 0.003726004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010765687 RMS 0.001955267 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 52 out of 61 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= -2.14D-08 DEPred=-1.70D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.51D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00165 0.00269 0.01167 0.02778 0.04102 Eigenvalues --- 0.04577 0.04648 0.04768 0.05088 0.06620 Eigenvalues --- 0.08159 0.10392 0.13642 0.13879 0.14879 Eigenvalues --- 0.15014 0.16571 0.20118 0.23133 0.25250 Eigenvalues --- 0.28754 0.32254 0.33724 0.34278 0.34450 Eigenvalues --- 0.34649 0.35029 0.35246 0.38050 0.43861 Eigenvalues --- 0.91097 1.060441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.80643808D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70817 -0.77486 0.06669 Iteration 1 RMS(Cart)= 0.00065636 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74834 -0.00000 -0.00001 0.00001 -0.00000 2.74834 R2 2.85622 -0.00000 -0.00001 0.00000 -0.00001 2.85621 R3 2.06578 0.00000 -0.00000 0.00000 -0.00000 2.06578 R4 2.06145 0.00000 0.00001 -0.00000 0.00000 2.06145 R5 2.56164 -0.00000 -0.00000 -0.00001 -0.00001 2.56163 R6 2.27347 0.00000 -0.00000 0.00000 0.00000 2.27347 R7 2.73702 0.00000 0.00000 0.00000 0.00000 2.73702 R8 2.06428 -0.00000 -0.00000 0.00000 -0.00000 2.06428 R9 2.06183 -0.00000 0.00000 -0.00001 -0.00000 2.06183 R10 2.06199 0.00000 0.00000 0.00000 0.00000 2.06200 R11 2.26609 -0.00000 -0.00000 0.00000 -0.00000 2.26609 R12 2.01033 -0.00000 -0.00000 -0.00000 -0.00000 2.01032 A1 1.88433 -0.00001 -0.00007 -0.00000 -0.00007 1.88425 A2 1.87531 0.00000 0.00005 0.00000 0.00006 1.87537 A3 1.90043 0.00000 0.00004 -0.00000 0.00004 1.90047 A4 1.94574 0.00000 0.00002 -0.00000 0.00001 1.94575 A5 1.95143 0.00000 0.00000 0.00001 0.00001 1.95144 A6 1.90446 -0.00000 -0.00004 -0.00000 -0.00004 1.90443 A7 2.03345 0.00000 -0.00004 0.00003 -0.00001 2.03344 A8 2.17517 0.00010 0.00000 -0.00001 -0.00000 2.17517 A9 1.95322 -0.00015 -0.00002 0.00001 -0.00001 1.95321 A10 2.15004 0.00050 0.00001 -0.00001 0.00001 2.15004 A11 1.91247 -0.00000 -0.00000 0.00000 -0.00000 1.91247 A12 1.93390 0.00000 -0.00000 0.00001 0.00001 1.93390 A13 1.93711 -0.00000 0.00000 -0.00001 -0.00000 1.93711 A14 1.89203 0.00000 0.00000 0.00001 0.00001 1.89204 A15 1.89176 -0.00000 0.00001 -0.00002 -0.00001 1.89175 A16 1.89548 0.00000 -0.00001 0.00001 0.00000 1.89548 A17 3.17676 -0.00000 0.00000 -0.00001 -0.00001 3.17675 A18 3.14374 -0.00000 -0.00001 0.00000 -0.00001 3.14374 A19 3.15950 -0.00000 -0.00011 0.00002 -0.00009 3.15941 A20 3.13286 -0.00000 -0.00007 0.00000 -0.00006 3.13280 D1 2.96296 0.00000 0.00102 0.00002 0.00103 2.96399 D2 -1.21952 0.00000 0.00103 0.00001 0.00104 -1.21848 D3 0.84098 0.00000 0.00103 0.00001 0.00104 0.84203 D4 3.11271 -0.00000 0.00011 -0.00005 0.00006 3.11276 D5 -1.08345 -0.00000 0.00010 -0.00003 0.00007 -1.08338 D6 1.02401 0.00000 0.00010 -0.00002 0.00007 1.02408 D7 1.05677 -0.00000 0.00008 -0.00005 0.00002 1.05680 D8 -3.13939 -0.00000 0.00007 -0.00003 0.00004 -3.13935 D9 -1.03193 0.00000 0.00007 -0.00002 0.00004 -1.03188 D10 -1.08040 -0.00000 0.00011 -0.00005 0.00006 -1.08034 D11 1.00663 0.00000 0.00011 -0.00003 0.00008 1.00670 D12 3.11408 0.00000 0.00010 -0.00002 0.00008 3.11416 D13 -0.94248 0.01077 0.00000 0.00000 0.00000 -0.94248 D14 2.30124 0.00593 0.00001 0.00002 0.00002 2.30126 D15 -3.02833 -0.00533 0.00001 0.00000 0.00002 -3.02831 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001533 0.001800 YES RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-3.815071D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4544 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3556 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2031 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4484 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1992 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9639 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.4474 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.8868 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4827 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.8087 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.1178 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.508 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.6282 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 111.9111 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.188 -DE/DX = 0.0005 ! ! A11 A(1,5,6) 109.5766 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8041 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.9884 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4056 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.3901 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.603 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.0152 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.1233 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 181.0263 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.4998 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 169.7651 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -69.8733 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 48.1848 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 178.3451 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -62.0772 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 58.6712 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.5487 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.8736 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -59.1252 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.9022 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 57.6755 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 178.4239 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -54.0 -DE/DX = 0.0108 ! ! D14 D(1,2,3,11) 131.8513 -DE/DX = 0.0059 ! ! D15 D(2,3,4,11) -173.5106 -DE/DX = -0.0053 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02673695 RMS(Int)= 0.00911084 Iteration 2 RMS(Cart)= 0.00048851 RMS(Int)= 0.00910481 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00910481 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00910481 Iteration 1 RMS(Cart)= 0.00951825 RMS(Int)= 0.00323786 Iteration 2 RMS(Cart)= 0.00338691 RMS(Int)= 0.00358984 Iteration 3 RMS(Cart)= 0.00120510 RMS(Int)= 0.00386009 Iteration 4 RMS(Cart)= 0.00042879 RMS(Int)= 0.00397030 Iteration 5 RMS(Cart)= 0.00015257 RMS(Int)= 0.00401109 Iteration 6 RMS(Cart)= 0.00005429 RMS(Int)= 0.00402580 Iteration 7 RMS(Cart)= 0.00001932 RMS(Int)= 0.00403106 Iteration 8 RMS(Cart)= 0.00000687 RMS(Int)= 0.00403293 Iteration 9 RMS(Cart)= 0.00000245 RMS(Int)= 0.00403360 Iteration 10 RMS(Cart)= 0.00000087 RMS(Int)= 0.00403384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976612 0.067418 0.759176 2 8 0 0.417517 0.266563 1.122540 3 6 0 0.662443 0.629298 2.405493 4 8 0 0.084972 1.507904 2.990472 5 6 0 -1.050327 -0.078220 -0.743434 6 1 0 -2.085127 -0.258784 -1.043313 7 1 0 -0.701582 0.829512 -1.238354 8 1 0 -0.441529 -0.916867 -1.085144 9 1 0 -1.321622 -0.837388 1.266528 10 1 0 -1.558956 0.919417 1.112831 11 6 0 1.761456 -0.120794 2.977639 12 6 0 2.654814 -0.734092 3.491256 13 1 0 3.449539 -1.273967 3.948070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454403 0.000000 3 C 2.390099 1.355557 0.000000 4 O 2.860183 2.267308 1.203171 0.000000 5 C 1.511449 2.399020 3.653752 4.212689 0.000000 6 H 2.141069 3.351140 4.498011 4.909373 1.092403 7 H 2.155586 2.672660 3.895930 4.354521 1.091121 8 H 2.157926 2.648081 3.974158 4.771516 1.091205 9 H 1.093212 2.064956 2.717522 3.232783 2.165614 10 H 1.090917 2.081528 2.586457 2.564050 2.167880 11 C 3.529026 2.323276 1.448385 2.337396 4.664152 12 C 4.614535 3.408463 2.647122 3.446943 5.664877 13 H 5.617755 4.421539 3.710777 4.469464 6.609751 6 7 8 9 10 6 H 0.000000 7 H 1.771052 0.000000 8 H 1.770942 1.772269 0.000000 9 H 2.500618 3.072041 2.512219 0.000000 10 H 2.512762 2.504245 3.074358 1.779415 0.000000 11 C 5.566264 4.974358 4.689679 3.598163 3.947744 12 C 6.576874 6.006618 5.528489 4.557644 5.113400 13 H 7.521770 6.968172 6.371905 5.490468 6.159102 11 12 13 11 C 0.000000 12 C 1.199177 0.000000 13 H 2.263000 1.063829 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0111922 1.4959317 1.2496210 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6581589487 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.78D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001764 0.012018 0.001070 Rot= 0.999938 -0.007237 0.000635 -0.008435 Ang= -1.28 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) = -344.625762674 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0039 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 6 -0.000841682 0.007185278 -0.001680956 2 8 -0.000519579 -0.011739778 0.004525185 3 6 0.004282617 0.007585585 -0.004373481 4 8 -0.004465210 -0.004219565 0.002439256 5 6 0.000215060 -0.000070932 -0.000024781 6 1 0.000032193 0.000019318 0.000033803 7 1 -0.000024464 -0.000029110 -0.000040384 8 1 -0.000019476 0.000025472 -0.000073885 9 1 0.000192995 0.000172456 0.000144871 10 1 0.000056470 -0.000340391 0.000001540 11 6 0.001361271 0.001226860 -0.000888728 12 6 -0.000200212 0.000235810 -0.000103416 13 1 -0.000069983 -0.000051002 0.000040974 ------------------------------------------------------------------- Cartesian Forces: Max 0.011739778 RMS 0.003025399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009666609 RMS 0.001836089 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00165 0.00269 0.01167 0.02779 0.04102 Eigenvalues --- 0.04577 0.04644 0.04768 0.05088 0.06620 Eigenvalues --- 0.08156 0.10391 0.13642 0.13878 0.14880 Eigenvalues --- 0.15005 0.16571 0.20139 0.23132 0.25250 Eigenvalues --- 0.28752 0.32257 0.33724 0.34278 0.34450 Eigenvalues --- 0.34649 0.35030 0.35246 0.38050 0.43881 Eigenvalues --- 0.91098 1.060441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.41133264D-04 EMin= 1.65250680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02829534 RMS(Int)= 0.00029897 Iteration 2 RMS(Cart)= 0.00048751 RMS(Int)= 0.00008544 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008544 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74842 -0.00017 0.00000 0.00060 0.00060 2.74902 R2 2.85623 0.00010 0.00000 0.00009 0.00009 2.85631 R3 2.06587 -0.00014 0.00000 -0.00058 -0.00058 2.06529 R4 2.06153 -0.00030 0.00000 -0.00089 -0.00089 2.06065 R5 2.56163 -0.00129 0.00000 -0.00431 -0.00431 2.55732 R6 2.27366 0.00025 0.00000 0.00096 0.00096 2.27463 R7 2.73705 -0.00028 0.00000 0.00060 0.00060 2.73765 R8 2.06434 -0.00004 0.00000 -0.00015 -0.00015 2.06420 R9 2.06192 -0.00001 0.00000 0.00005 0.00005 2.06197 R10 2.06208 -0.00001 0.00000 -0.00010 -0.00010 2.06198 R11 2.26612 -0.00032 0.00000 -0.00033 -0.00033 2.26579 R12 2.01035 -0.00001 0.00000 -0.00005 -0.00005 2.01030 A1 1.88422 -0.00017 0.00000 -0.00108 -0.00108 1.88315 A2 1.87538 -0.00017 0.00000 -0.00182 -0.00182 1.87356 A3 1.90050 0.00013 0.00000 0.00114 0.00114 1.90164 A4 1.94576 0.00021 0.00000 0.00137 0.00137 1.94713 A5 1.95143 0.00012 0.00000 0.00154 0.00154 1.95297 A6 1.90443 -0.00014 0.00000 -0.00128 -0.00129 1.90315 A7 2.03341 -0.00030 0.00000 0.00046 0.00046 2.03387 A8 2.17589 0.00060 0.00000 0.00354 0.00320 2.17909 A9 1.95237 -0.00054 0.00000 -0.00319 -0.00352 1.94885 A10 2.15353 0.00005 0.00000 -0.00273 -0.00307 2.15045 A11 1.91244 -0.00007 0.00000 -0.00027 -0.00027 1.91217 A12 1.93391 0.00006 0.00000 0.00026 0.00026 1.93417 A13 1.93710 0.00012 0.00000 0.00085 0.00084 1.93794 A14 1.89205 -0.00002 0.00000 -0.00068 -0.00068 1.89137 A15 1.89178 -0.00002 0.00000 0.00016 0.00016 1.89194 A16 1.89549 -0.00007 0.00000 -0.00035 -0.00035 1.89513 A17 3.17675 0.00025 0.00000 0.00463 0.00463 3.18138 A18 3.14374 0.00006 0.00000 -0.00095 -0.00095 3.14279 A19 3.15942 0.00013 0.00000 -0.00585 -0.00585 3.15357 A20 3.13280 0.00008 0.00000 0.00036 0.00036 3.13316 D1 2.96399 0.00006 0.00000 0.01116 0.01116 2.97515 D2 -1.21849 0.00013 0.00000 0.01118 0.01118 -1.20731 D3 0.84204 -0.00006 0.00000 0.00926 0.00926 0.85130 D4 3.11276 -0.00010 0.00000 0.00013 0.00013 3.11290 D5 -1.08339 -0.00013 0.00000 -0.00072 -0.00072 -1.08410 D6 1.02408 -0.00010 0.00000 -0.00043 -0.00043 1.02365 D7 1.05680 0.00009 0.00000 0.00222 0.00222 1.05903 D8 -3.13935 0.00006 0.00000 0.00137 0.00137 -3.13798 D9 -1.03188 0.00009 0.00000 0.00166 0.00166 -1.03022 D10 -1.08033 0.00003 0.00000 0.00178 0.00178 -1.07856 D11 1.00670 -0.00000 0.00000 0.00093 0.00093 1.00763 D12 3.11416 0.00003 0.00000 0.00122 0.00122 3.11538 D13 -0.83776 0.00967 0.00000 0.00000 0.00000 -0.83776 D14 2.35902 0.00749 0.00000 0.04728 0.04727 2.40629 D15 -3.08024 -0.00241 0.00000 0.05254 0.05251 -3.02773 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.068988 0.001800 NO RMS Displacement 0.028214 0.001200 NO Predicted change in Energy=-1.212405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988551 0.076030 0.756751 2 8 0 0.405175 0.247214 1.136799 3 6 0 0.642438 0.600732 2.421358 4 8 0 0.077473 1.488261 3.006124 5 6 0 -1.044570 -0.079429 -0.745684 6 1 0 -2.078864 -0.239350 -1.058470 7 1 0 -0.669756 0.816805 -1.242553 8 1 0 -0.449642 -0.933349 -1.073542 9 1 0 -1.358128 -0.816994 1.267013 10 1 0 -1.557513 0.941613 1.097523 11 6 0 1.761924 -0.130301 2.979108 12 6 0 2.672463 -0.724081 3.485024 13 1 0 3.482537 -1.247149 3.934310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454720 0.000000 3 C 2.388797 1.353277 0.000000 4 O 2.861901 2.267589 1.203680 0.000000 5 C 1.511495 2.398373 3.652228 4.218138 0.000000 6 H 2.140859 3.350582 4.496713 4.914809 1.092325 7 H 2.155828 2.672307 3.897792 4.365828 1.091146 8 H 2.158529 2.647650 3.969933 4.773439 1.091151 9 H 1.092907 2.063669 2.710115 3.224849 2.166395 10 H 1.090448 2.082277 2.590082 2.571917 2.168652 11 C 3.542111 2.318919 1.448703 2.336203 4.664018 12 C 4.635372 3.405609 2.647172 3.443513 5.668403 13 H 5.642544 4.419202 3.710775 4.465250 6.615180 6 7 8 9 10 6 H 0.000000 7 H 1.770575 0.000000 8 H 1.770940 1.772020 0.000000 9 H 2.502199 3.072633 2.513381 0.000000 10 H 2.512924 2.505922 3.075124 1.777970 0.000000 11 C 5.573650 4.963113 4.686137 3.624574 3.963335 12 C 6.591920 5.991222 5.529182 4.601508 5.134920 13 H 7.541398 6.949918 6.374879 5.543604 6.183862 11 12 13 11 C 0.000000 12 C 1.199003 0.000000 13 H 2.262802 1.063803 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0392960 1.4934701 1.2465021 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6479487048 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.77D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.004591 0.001959 0.006422 Rot= 0.999991 -0.003062 -0.000069 -0.002960 Ang= -0.49 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) = -344.625882760 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0039 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 6 -0.000327296 0.006733503 -0.001798113 2 8 -0.002808687 -0.012974210 0.004100911 3 6 0.009604900 0.012200736 -0.005198759 4 8 -0.006446930 -0.005995243 0.002829753 5 6 0.000016142 0.000033935 -0.000010271 6 1 -0.000006262 -0.000014850 -0.000005036 7 1 -0.000005451 -0.000008880 0.000008231 8 1 -0.000009324 -0.000011280 0.000006623 9 1 -0.000020935 0.000006515 0.000006276 10 1 0.000004290 0.000003979 0.000002822 11 6 -0.000006487 0.000035396 0.000058065 12 6 0.000009726 -0.000003168 0.000000161 13 1 -0.000003688 -0.000006432 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.012974210 RMS 0.003907182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011117456 RMS 0.002019906 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 53 out of 61 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= -1.20D-04 DEPred=-1.21D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 7.5944D-01 2.2181D-01 Trust test= 9.90D-01 RLast= 7.39D-02 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00269 0.01167 0.02789 0.04105 Eigenvalues --- 0.04576 0.04671 0.04778 0.05084 0.06624 Eigenvalues --- 0.08164 0.10392 0.13644 0.13882 0.14879 Eigenvalues --- 0.15021 0.16573 0.20131 0.23135 0.25260 Eigenvalues --- 0.28759 0.32247 0.33724 0.34277 0.34450 Eigenvalues --- 0.34650 0.35050 0.35248 0.38050 0.43816 Eigenvalues --- 0.91098 1.060471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.64866269D-07 EMin= 1.64738797D-03 Quartic linear search produced a step of -0.00518. Iteration 1 RMS(Cart)= 0.00520277 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74902 0.00001 -0.00000 0.00005 0.00005 2.74907 R2 2.85631 0.00000 -0.00000 -0.00004 -0.00004 2.85628 R3 2.06529 0.00000 0.00000 0.00000 0.00001 2.06530 R4 2.06065 0.00000 0.00000 0.00002 0.00003 2.06067 R5 2.55732 -0.00001 0.00002 -0.00011 -0.00009 2.55723 R6 2.27463 -0.00002 -0.00000 0.00003 0.00002 2.27465 R7 2.73765 0.00001 -0.00000 -0.00001 -0.00001 2.73764 R8 2.06420 0.00001 0.00000 0.00002 0.00002 2.06422 R9 2.06197 -0.00001 -0.00000 -0.00003 -0.00003 2.06194 R10 2.06198 0.00000 0.00000 -0.00000 0.00000 2.06198 R11 2.26579 0.00001 0.00000 0.00001 0.00001 2.26580 R12 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A1 1.88315 -0.00000 0.00001 -0.00029 -0.00028 1.88287 A2 1.87356 0.00001 0.00001 0.00046 0.00047 1.87403 A3 1.90164 -0.00001 -0.00001 -0.00000 -0.00001 1.90163 A4 1.94713 -0.00000 -0.00001 0.00006 0.00005 1.94718 A5 1.95297 0.00001 -0.00001 0.00010 0.00009 1.95306 A6 1.90315 -0.00001 0.00001 -0.00031 -0.00030 1.90285 A7 2.03387 -0.00002 -0.00000 -0.00034 -0.00034 2.03353 A8 2.17909 0.00005 -0.00002 -0.00012 -0.00014 2.17896 A9 1.94885 -0.00005 0.00002 0.00048 0.00050 1.94935 A10 2.15045 0.00046 0.00002 -0.00035 -0.00033 2.15012 A11 1.91217 0.00001 0.00000 -0.00001 -0.00001 1.91216 A12 1.93417 0.00000 -0.00000 0.00005 0.00005 1.93421 A13 1.93794 -0.00001 -0.00000 -0.00006 -0.00006 1.93788 A14 1.89137 0.00000 0.00000 0.00003 0.00004 1.89141 A15 1.89194 -0.00001 -0.00000 -0.00007 -0.00007 1.89187 A16 1.89513 0.00001 0.00000 0.00006 0.00006 1.89519 A17 3.18138 -0.00002 -0.00002 -0.00015 -0.00017 3.18121 A18 3.14279 -0.00000 0.00000 0.00003 0.00004 3.14283 A19 3.15357 0.00001 0.00003 0.00013 0.00016 3.15372 A20 3.13316 0.00001 -0.00000 0.00010 0.00009 3.13326 D1 2.97515 0.00002 -0.00006 0.00950 0.00944 2.98459 D2 -1.20731 0.00002 -0.00006 0.00966 0.00960 -1.19771 D3 0.85130 0.00001 -0.00005 0.00955 0.00950 0.86080 D4 3.11290 0.00000 -0.00000 0.00065 0.00065 3.11355 D5 -1.08410 0.00001 0.00000 0.00072 0.00072 -1.08338 D6 1.02365 0.00001 0.00000 0.00078 0.00079 1.02444 D7 1.05903 -0.00001 -0.00001 0.00024 0.00023 1.05926 D8 -3.13798 -0.00001 -0.00001 0.00031 0.00030 -3.13768 D9 -1.03022 -0.00000 -0.00001 0.00037 0.00037 -1.02986 D10 -1.07856 -0.00001 -0.00001 0.00053 0.00052 -1.07804 D11 1.00763 0.00000 -0.00000 0.00059 0.00058 1.00821 D12 3.11538 0.00000 -0.00001 0.00066 0.00065 3.11603 D13 -0.83776 0.01112 -0.00000 0.00000 -0.00000 -0.83776 D14 2.40629 0.00612 -0.00024 -0.00012 -0.00037 2.40592 D15 -3.02773 -0.00552 -0.00027 -0.00019 -0.00046 -3.02819 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.012939 0.001800 NO RMS Displacement 0.005203 0.001200 NO Predicted change in Energy=-2.698557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988929 0.079736 0.756448 2 8 0 0.404394 0.252738 1.137240 3 6 0 0.640394 0.600004 2.423685 4 8 0 0.072693 1.482801 3.012971 5 6 0 -1.042999 -0.081231 -0.745459 6 1 0 -2.076944 -0.241971 -1.059023 7 1 0 -0.667183 0.812986 -1.245160 8 1 0 -0.448005 -0.936637 -1.069302 9 1 0 -1.359250 -0.811354 1.269549 10 1 0 -1.558469 0.946442 1.093424 11 6 0 1.761452 -0.130829 2.978511 12 6 0 2.673310 -0.724747 3.481896 13 1 0 3.484521 -1.247938 3.928981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454744 0.000000 3 C 2.388525 1.353229 0.000000 4 O 2.861386 2.267476 1.203692 0.000000 5 C 1.511476 2.398132 3.652583 4.220991 0.000000 6 H 2.140843 3.350425 4.496899 4.917002 1.092338 7 H 2.155832 2.671701 3.900710 4.373528 1.091129 8 H 2.158466 2.647645 3.968228 4.773862 1.091151 9 H 1.092910 2.064034 2.706019 3.217628 2.166414 10 H 1.090462 2.082301 2.593186 2.575468 2.168712 11 C 3.542104 2.319270 1.448696 2.336001 4.662120 12 C 4.635435 3.406005 2.647173 3.443308 5.665298 13 H 5.642645 4.419619 3.710777 4.465040 6.611356 6 7 8 9 10 6 H 0.000000 7 H 1.770595 0.000000 8 H 1.770906 1.772045 0.000000 9 H 2.502305 3.072653 2.513222 0.000000 10 H 2.512801 2.506228 3.075142 1.777795 0.000000 11 C 5.572012 4.962706 4.681433 3.622492 3.966856 12 C 6.589229 5.989038 5.522763 4.600383 5.138641 13 H 7.538040 6.946639 6.367456 5.543041 6.187684 11 12 13 11 C 0.000000 12 C 1.199008 0.000000 13 H 2.262806 1.063803 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0291053 1.4944521 1.2465586 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6506839576 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.77D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000231 0.005808 0.000611 Rot= 0.999999 -0.001094 0.000083 -0.000932 Ang= -0.16 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) = -344.625883095 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0039 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 6 -0.000356355 0.006767857 -0.001765878 2 8 -0.002735437 -0.013068478 0.004040723 3 6 0.009530636 0.012298213 -0.005065149 4 8 -0.006440446 -0.006007708 0.002792796 5 6 0.000001489 0.000007533 -0.000006454 6 1 -0.000000419 -0.000003072 -0.000001086 7 1 -0.000002491 -0.000001636 0.000002598 8 1 -0.000002419 -0.000002922 0.000002453 9 1 -0.000001372 0.000004873 0.000004623 10 1 -0.000001436 0.000001042 0.000001163 11 6 0.000009973 0.000008199 -0.000006771 12 6 0.000002194 0.000001085 -0.000001087 13 1 -0.000003917 -0.000004986 0.000002068 ------------------------------------------------------------------- Cartesian Forces: Max 0.013068478 RMS 0.003911689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011119909 RMS 0.002020127 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 53 out of 61 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= -3.35D-07 DEPred=-2.70D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.66D-02 DXMaxT set to 4.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00127 0.00265 0.01167 0.02742 0.04108 Eigenvalues --- 0.04574 0.04686 0.04783 0.05075 0.06626 Eigenvalues --- 0.08166 0.10376 0.13659 0.13903 0.14885 Eigenvalues --- 0.15088 0.16573 0.20685 0.23160 0.25234 Eigenvalues --- 0.28765 0.32286 0.33716 0.34277 0.34433 Eigenvalues --- 0.34645 0.34943 0.35257 0.38050 0.43912 Eigenvalues --- 0.91104 1.060471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.45638225D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34319 -0.34319 Iteration 1 RMS(Cart)= 0.00181650 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74907 0.00000 0.00002 0.00001 0.00002 2.74909 R2 2.85628 0.00000 -0.00001 0.00001 -0.00000 2.85627 R3 2.06530 -0.00000 0.00000 -0.00001 -0.00001 2.06529 R4 2.06067 0.00000 0.00001 0.00001 0.00002 2.06069 R5 2.55723 -0.00001 -0.00003 0.00002 -0.00001 2.55722 R6 2.27465 -0.00000 0.00001 -0.00001 -0.00000 2.27465 R7 2.73764 0.00000 -0.00000 0.00000 -0.00000 2.73764 R8 2.06422 0.00000 0.00001 -0.00001 0.00000 2.06422 R9 2.06194 -0.00000 -0.00001 0.00000 -0.00001 2.06193 R10 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06197 R11 2.26580 0.00000 0.00000 -0.00000 0.00000 2.26580 R12 2.01030 0.00000 -0.00000 0.00000 0.00000 2.01030 A1 1.88287 0.00000 -0.00010 0.00003 -0.00006 1.88280 A2 1.87403 -0.00000 0.00016 -0.00005 0.00011 1.87414 A3 1.90163 -0.00000 -0.00000 0.00001 0.00001 1.90164 A4 1.94718 0.00000 0.00002 0.00003 0.00005 1.94723 A5 1.95306 0.00000 0.00003 -0.00001 0.00002 1.95308 A6 1.90285 -0.00000 -0.00010 -0.00001 -0.00012 1.90273 A7 2.03353 -0.00001 -0.00012 -0.00003 -0.00015 2.03338 A8 2.17896 0.00009 -0.00005 -0.00001 -0.00005 2.17890 A9 1.94935 -0.00015 0.00017 -0.00015 0.00002 1.94937 A10 2.15012 0.00052 -0.00011 0.00015 0.00004 2.15016 A11 1.91216 0.00000 -0.00000 -0.00001 -0.00001 1.91215 A12 1.93421 -0.00000 0.00002 -0.00001 0.00001 1.93422 A13 1.93788 -0.00000 -0.00002 -0.00000 -0.00002 1.93785 A14 1.89141 0.00000 0.00001 -0.00001 0.00000 1.89141 A15 1.89187 -0.00000 -0.00002 0.00002 0.00000 1.89187 A16 1.89519 0.00000 0.00002 0.00000 0.00002 1.89522 A17 3.18121 0.00000 -0.00006 0.00006 0.00000 3.18121 A18 3.14283 0.00000 0.00001 0.00002 0.00004 3.14286 A19 3.15372 0.00001 0.00005 0.00055 0.00060 3.15433 A20 3.13326 0.00001 0.00003 0.00016 0.00019 3.13344 D1 2.98459 0.00000 0.00324 0.00001 0.00325 2.98784 D2 -1.19771 0.00001 0.00330 0.00003 0.00333 -1.19438 D3 0.86080 0.00000 0.00326 -0.00000 0.00326 0.86406 D4 3.11355 -0.00000 0.00022 -0.00004 0.00018 3.11373 D5 -1.08338 0.00000 0.00025 -0.00006 0.00018 -1.08320 D6 1.02444 0.00000 0.00027 -0.00007 0.00020 1.02464 D7 1.05926 -0.00000 0.00008 -0.00002 0.00006 1.05932 D8 -3.13768 -0.00000 0.00010 -0.00004 0.00006 -3.13762 D9 -1.02986 0.00000 0.00013 -0.00005 0.00008 -1.02978 D10 -1.07804 -0.00000 0.00018 -0.00002 0.00016 -1.07788 D11 1.00821 0.00000 0.00020 -0.00004 0.00016 1.00838 D12 3.11603 0.00000 0.00022 -0.00004 0.00018 3.11621 D13 -0.83776 0.01112 -0.00000 0.00000 0.00000 -0.83776 D14 2.40592 0.00613 -0.00013 0.00007 -0.00007 2.40585 D15 -3.02819 -0.00550 -0.00016 0.00008 -0.00007 -3.02826 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004432 0.001800 NO RMS Displacement 0.001816 0.001200 NO Predicted change in Energy=-3.019298D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989002 0.081006 0.756370 2 8 0 0.404170 0.254737 1.137429 3 6 0 0.639666 0.599893 2.424528 4 8 0 0.070935 1.481020 3.015316 5 6 0 -1.042426 -0.081889 -0.745351 6 1 0 -2.076240 -0.243028 -1.059144 7 1 0 -0.666391 0.811677 -1.246043 8 1 0 -0.447305 -0.937727 -1.067813 9 1 0 -1.359482 -0.809418 1.270499 10 1 0 -1.558817 0.948055 1.092023 11 6 0 1.761377 -0.130820 2.978188 12 6 0 2.673540 -0.725010 3.480699 13 1 0 3.484961 -1.248495 3.927059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454756 0.000000 3 C 2.388421 1.353224 0.000000 4 O 2.861178 2.267438 1.203691 0.000000 5 C 1.511474 2.398086 3.652724 4.221951 0.000000 6 H 2.140835 3.350393 4.496958 4.917715 1.092338 7 H 2.155833 2.671559 3.901760 4.376169 1.091125 8 H 2.158448 2.647654 3.967648 4.773977 1.091150 9 H 1.092905 2.064122 2.704539 3.215056 2.166443 10 H 1.090470 2.082323 2.594247 2.576664 2.168729 11 C 3.542023 2.319279 1.448694 2.336023 4.661378 12 C 4.635283 3.406003 2.647170 3.443357 5.664054 13 H 5.642445 4.419617 3.710774 4.465099 6.609812 6 7 8 9 10 6 H 0.000000 7 H 1.770594 0.000000 8 H 1.770906 1.772055 0.000000 9 H 2.502354 3.072672 2.513212 0.000000 10 H 2.512752 2.506307 3.075146 1.777724 0.000000 11 C 5.571349 4.962508 4.679690 3.621664 3.968032 12 C 6.588087 5.988209 5.520316 4.599715 5.139822 13 H 7.536587 6.945432 6.364593 5.542447 6.188858 11 12 13 11 C 0.000000 12 C 1.199008 0.000000 13 H 2.262807 1.063804 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0248334 1.4948817 1.2466127 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6523539250 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.77D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000083 0.002076 0.000193 Rot= 1.000000 -0.000375 0.000027 -0.000329 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) = -344.625883127 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0039 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 6 -0.000366744 0.006781669 -0.001753432 2 8 -0.002724582 -0.013094934 0.004014499 3 6 0.009520667 0.012334597 -0.005049772 4 8 -0.006431890 -0.006020494 0.002791137 5 6 0.000001405 0.000001670 0.000000087 6 1 0.000000100 -0.000000887 -0.000000603 7 1 -0.000001100 -0.000000253 0.000000949 8 1 -0.000001099 -0.000001195 -0.000000014 9 1 0.000000344 0.000000290 0.000001181 10 1 -0.000001087 -0.000000754 0.000000168 11 6 0.000004668 0.000000563 -0.000004850 12 6 0.000000357 0.000001104 0.000000398 13 1 -0.000001039 -0.000001375 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.013094934 RMS 0.003915481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011122733 RMS 0.002020642 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 53 out of 61 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= -3.21D-08 DEPred=-3.02D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.74D-03 DXMaxT set to 4.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00127 0.00265 0.01165 0.02579 0.04108 Eigenvalues --- 0.04573 0.04669 0.04780 0.05071 0.06629 Eigenvalues --- 0.08156 0.10357 0.13652 0.13898 0.14923 Eigenvalues --- 0.15167 0.16576 0.20873 0.23161 0.25333 Eigenvalues --- 0.28775 0.32237 0.33721 0.34278 0.34419 Eigenvalues --- 0.34642 0.34927 0.35256 0.38050 0.43837 Eigenvalues --- 0.91145 1.060481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.92564596D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.04880 -0.04880 0.00000 Iteration 1 RMS(Cart)= 0.00010193 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74909 0.00000 0.00000 0.00000 0.00000 2.74909 R2 2.85627 0.00000 -0.00000 -0.00000 -0.00000 2.85627 R3 2.06529 0.00000 -0.00000 -0.00000 -0.00000 2.06529 R4 2.06069 0.00000 0.00000 -0.00000 0.00000 2.06069 R5 2.55722 -0.00000 -0.00000 -0.00001 -0.00001 2.55722 R6 2.27465 0.00000 -0.00000 0.00000 0.00000 2.27465 R7 2.73764 0.00000 -0.00000 0.00000 0.00000 2.73764 R8 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R9 2.06193 -0.00000 -0.00000 -0.00000 -0.00000 2.06193 R10 2.06197 0.00000 -0.00000 0.00000 0.00000 2.06198 R11 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 R12 2.01030 -0.00000 0.00000 -0.00000 0.00000 2.01030 A1 1.88280 -0.00000 -0.00000 -0.00001 -0.00001 1.88280 A2 1.87414 -0.00000 0.00001 -0.00001 -0.00000 1.87414 A3 1.90164 0.00000 0.00000 0.00001 0.00001 1.90164 A4 1.94723 0.00000 0.00000 0.00001 0.00001 1.94723 A5 1.95308 0.00000 0.00000 0.00000 0.00000 1.95308 A6 1.90273 -0.00000 -0.00001 -0.00000 -0.00001 1.90272 A7 2.03338 0.00000 -0.00001 0.00003 0.00003 2.03340 A8 2.17890 0.00010 -0.00000 0.00000 0.00000 2.17890 A9 1.94937 -0.00015 0.00000 -0.00002 -0.00002 1.94936 A10 2.15016 0.00051 0.00000 0.00001 0.00002 2.15018 A11 1.91215 0.00000 -0.00000 0.00001 0.00000 1.91215 A12 1.93422 -0.00000 0.00000 -0.00000 -0.00000 1.93422 A13 1.93785 0.00000 -0.00000 0.00000 -0.00000 1.93785 A14 1.89141 -0.00000 0.00000 -0.00000 -0.00000 1.89141 A15 1.89187 -0.00000 0.00000 -0.00001 -0.00001 1.89186 A16 1.89522 0.00000 0.00000 0.00001 0.00001 1.89522 A17 3.18121 0.00000 0.00000 0.00003 0.00003 3.18124 A18 3.14286 0.00000 0.00000 -0.00001 -0.00001 3.14286 A19 3.15433 0.00000 0.00003 0.00016 0.00019 3.15451 A20 3.13344 0.00000 0.00001 0.00005 0.00006 3.13351 D1 2.98784 -0.00000 0.00016 -0.00001 0.00015 2.98798 D2 -1.19438 0.00000 0.00016 -0.00001 0.00015 -1.19422 D3 0.86406 -0.00000 0.00016 -0.00001 0.00015 0.86421 D4 3.11373 -0.00000 0.00001 -0.00001 0.00000 3.11374 D5 -1.08320 -0.00000 0.00001 -0.00001 0.00000 -1.08320 D6 1.02464 -0.00000 0.00001 0.00000 0.00001 1.02465 D7 1.05932 0.00000 0.00000 -0.00000 0.00000 1.05932 D8 -3.13762 0.00000 0.00000 -0.00000 0.00000 -3.13761 D9 -1.02978 0.00000 0.00000 0.00001 0.00001 -1.02977 D10 -1.07788 0.00000 0.00001 -0.00000 0.00001 -1.07787 D11 1.00838 0.00000 0.00001 -0.00000 0.00001 1.00838 D12 3.11621 0.00000 0.00001 0.00001 0.00002 3.11623 D13 -0.83776 0.01112 0.00000 0.00000 0.00000 -0.83776 D14 2.40585 0.00613 -0.00000 0.00000 -0.00001 2.40585 D15 -3.02826 -0.00551 -0.00000 -0.00001 -0.00001 -3.02827 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.551221D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4548 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5115 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3532 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2037 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4487 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.199 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.8767 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.3801 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.9558 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.5678 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.9033 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.0184 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.504 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.842 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 111.6908 -DE/DX = -0.0002 ! ! A10 A(4,3,11) 123.1952 -DE/DX = 0.0005 ! ! A11 A(1,5,6) 109.5581 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8226 -DE/DX = 0.0 ! ! A13 A(1,5,8) 111.0309 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.37 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.3962 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5879 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.2699 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.0729 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.7296 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.5332 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 171.1904 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -68.4328 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 49.5071 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 178.4038 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -62.0628 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 58.7074 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.6944 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.7722 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -59.002 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.7578 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 57.7756 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 178.5458 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -48.0 -DE/DX = 0.0111 ! ! D14 D(1,2,3,11) 137.8453 -DE/DX = 0.0061 ! ! D15 D(2,3,4,11) -173.5068 -DE/DX = -0.0055 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02664734 RMS(Int)= 0.00911509 Iteration 2 RMS(Cart)= 0.00048357 RMS(Int)= 0.00910912 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00910912 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00910912 Iteration 1 RMS(Cart)= 0.00949441 RMS(Int)= 0.00324243 Iteration 2 RMS(Cart)= 0.00338150 RMS(Int)= 0.00359506 Iteration 3 RMS(Cart)= 0.00120429 RMS(Int)= 0.00386607 Iteration 4 RMS(Cart)= 0.00042890 RMS(Int)= 0.00397670 Iteration 5 RMS(Cart)= 0.00015275 RMS(Int)= 0.00401770 Iteration 6 RMS(Cart)= 0.00005440 RMS(Int)= 0.00403249 Iteration 7 RMS(Cart)= 0.00001938 RMS(Int)= 0.00403778 Iteration 8 RMS(Cart)= 0.00000690 RMS(Int)= 0.00403967 Iteration 9 RMS(Cart)= 0.00000246 RMS(Int)= 0.00404034 Iteration 10 RMS(Cart)= 0.00000088 RMS(Int)= 0.00404058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995617 0.095659 0.752582 2 8 0 0.399082 0.224743 1.145776 3 6 0 0.634053 0.576635 2.431143 4 8 0 0.020645 1.415774 3.038340 5 6 0 -1.040034 -0.083256 -0.747615 6 1 0 -2.075811 -0.211614 -1.070046 7 1 0 -0.627731 0.790470 -1.254829 8 1 0 -0.472394 -0.963384 -1.053989 9 1 0 -1.402386 -0.774958 1.273265 10 1 0 -1.537712 0.986248 1.072276 11 6 0 1.772819 -0.131502 2.979346 12 6 0 2.698415 -0.708376 3.477483 13 1 0 3.521656 -1.216441 3.920027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454802 0.000000 3 C 2.388457 1.353221 0.000000 4 O 2.828459 2.267943 1.203791 0.000000 5 C 1.511481 2.398092 3.652742 4.207800 0.000000 6 H 2.140843 3.350428 4.497002 4.891048 1.092370 7 H 2.155876 2.671572 3.901822 4.386650 1.091172 8 H 2.158479 2.647656 3.967622 4.759268 1.091194 9 H 1.092953 2.064205 2.704546 3.152747 2.166496 10 H 1.090514 2.082418 2.594392 2.545265 2.168761 11 C 3.560100 2.318630 1.448714 2.338302 4.669551 12 C 4.660196 3.405070 2.647200 3.446057 5.676110 13 H 5.670985 4.418592 3.710815 4.467998 6.624199 6 7 8 9 10 6 H 0.000000 7 H 1.770665 0.000000 8 H 1.770978 1.772137 0.000000 9 H 2.502391 3.072770 2.513264 0.000000 10 H 2.512761 2.506355 3.075219 1.777796 0.000000 11 C 5.587123 4.953878 4.690501 3.661512 3.980691 12 C 6.612112 5.975330 5.536542 4.656133 5.157669 13 H 7.565854 6.929953 6.384145 5.607713 6.209568 11 12 13 11 C 0.000000 12 C 1.199021 0.000000 13 H 2.262831 1.063815 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0996360 1.4911600 1.2434052 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7115478502 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.73D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001485 0.012842 0.001227 Rot= 0.999937 -0.007351 0.000670 -0.008482 Ang= -1.29 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) = -344.627585599 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0039 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 6 -0.000308875 0.007110807 -0.001674499 2 8 -0.001208136 -0.011854357 0.004542820 3 6 0.004561208 0.008189568 -0.004446463 4 8 -0.004378520 -0.004658635 0.002353704 5 6 0.000231079 -0.000068260 -0.000030005 6 1 0.000032176 0.000015696 0.000038470 7 1 -0.000022809 -0.000033531 -0.000041826 8 1 -0.000018524 0.000023406 -0.000071186 9 1 0.000118889 0.000206939 0.000164008 10 1 0.000025770 -0.000315498 0.000025376 11 6 0.001238148 0.001212953 -0.000798358 12 6 -0.000206546 0.000222165 -0.000099425 13 1 -0.000063859 -0.000051252 0.000037384 ------------------------------------------------------------------- Cartesian Forces: Max 0.011854357 RMS 0.003097360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009799141 RMS 0.001852203 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00127 0.00265 0.01165 0.02579 0.04108 Eigenvalues --- 0.04573 0.04666 0.04780 0.05071 0.06629 Eigenvalues --- 0.08154 0.10357 0.13652 0.13897 0.14923 Eigenvalues --- 0.15159 0.16576 0.20901 0.23162 0.25333 Eigenvalues --- 0.28774 0.32241 0.33721 0.34278 0.34419 Eigenvalues --- 0.34642 0.34928 0.35256 0.38050 0.43858 Eigenvalues --- 0.91145 1.060481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.20789143D-04 EMin= 1.27410996D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04047918 RMS(Int)= 0.00050556 Iteration 2 RMS(Cart)= 0.00103325 RMS(Int)= 0.00007237 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00007237 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74918 -0.00024 0.00000 0.00035 0.00035 2.74953 R2 2.85628 0.00011 0.00000 0.00004 0.00004 2.85632 R3 2.06538 -0.00013 0.00000 -0.00057 -0.00057 2.06482 R4 2.06077 -0.00026 0.00000 -0.00064 -0.00064 2.06013 R5 2.55722 -0.00133 0.00000 -0.00432 -0.00432 2.55290 R6 2.27484 0.00017 0.00000 0.00082 0.00082 2.27566 R7 2.73767 -0.00024 0.00000 0.00064 0.00064 2.73831 R8 2.06428 -0.00004 0.00000 -0.00013 -0.00013 2.06415 R9 2.06202 -0.00001 0.00000 -0.00001 -0.00001 2.06201 R10 2.06206 -0.00001 0.00000 -0.00012 -0.00012 2.06194 R11 2.26582 -0.00032 0.00000 -0.00031 -0.00031 2.26551 R12 2.01032 -0.00001 0.00000 -0.00004 -0.00004 2.01027 A1 1.88276 -0.00022 0.00000 -0.00224 -0.00224 1.88053 A2 1.87415 -0.00010 0.00000 0.00027 0.00027 1.87442 A3 1.90167 0.00012 0.00000 0.00127 0.00127 1.90294 A4 1.94724 0.00022 0.00000 0.00184 0.00184 1.94908 A5 1.95307 0.00014 0.00000 0.00172 0.00172 1.95479 A6 1.90273 -0.00017 0.00000 -0.00289 -0.00289 1.89984 A7 2.03338 -0.00035 0.00000 -0.00088 -0.00088 2.03249 A8 2.17962 0.00046 0.00000 0.00268 0.00239 2.18201 A9 1.94853 -0.00045 0.00000 -0.00288 -0.00316 1.94536 A10 2.15365 0.00011 0.00000 -0.00199 -0.00228 2.15137 A11 1.91212 -0.00008 0.00000 -0.00028 -0.00028 1.91184 A12 1.93422 0.00007 0.00000 0.00027 0.00027 1.93449 A13 1.93784 0.00011 0.00000 0.00073 0.00073 1.93857 A14 1.89142 -0.00002 0.00000 -0.00066 -0.00066 1.89076 A15 1.89189 -0.00002 0.00000 0.00016 0.00016 1.89204 A16 1.89523 -0.00007 0.00000 -0.00025 -0.00025 1.89498 A17 3.18124 0.00024 0.00000 0.00426 0.00426 3.18550 A18 3.14286 0.00007 0.00000 -0.00081 -0.00081 3.14205 A19 3.15451 0.00011 0.00000 -0.00310 -0.00310 3.15141 A20 3.13351 0.00008 0.00000 0.00152 0.00152 3.13503 D1 2.98798 0.00009 0.00000 0.04801 0.04801 3.03599 D2 -1.19423 0.00017 0.00000 0.04911 0.04911 -1.14513 D3 0.86422 -0.00002 0.00000 0.04652 0.04652 0.91074 D4 3.11374 -0.00007 0.00000 0.00303 0.00303 3.11676 D5 -1.08320 -0.00010 0.00000 0.00220 0.00220 -1.08101 D6 1.02465 -0.00007 0.00000 0.00255 0.00255 1.02720 D7 1.05932 0.00007 0.00000 0.00302 0.00302 1.06235 D8 -3.13761 0.00004 0.00000 0.00219 0.00219 -3.13542 D9 -1.02977 0.00007 0.00000 0.00255 0.00255 -1.02721 D10 -1.07787 0.00002 0.00000 0.00419 0.00418 -1.07368 D11 1.00838 -0.00000 0.00000 0.00335 0.00335 1.01173 D12 3.11623 0.00003 0.00000 0.00371 0.00371 3.11994 D13 -0.73304 0.00980 0.00000 0.00000 0.00000 -0.73304 D14 2.46369 0.00744 0.00000 0.04350 0.04349 2.50718 D15 -3.08020 -0.00261 0.00000 0.04844 0.04842 -3.03178 Item Value Threshold Converged? Maximum Force 0.002257 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.081091 0.001800 NO RMS Displacement 0.040294 0.001200 NO Predicted change in Energy=-1.115781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005884 0.118190 0.749060 2 8 0 0.385453 0.227847 1.160327 3 6 0 0.607194 0.545373 2.454560 4 8 0 -0.006564 1.372863 3.078038 5 6 0 -1.028734 -0.091261 -0.747685 6 1 0 -2.061545 -0.202979 -1.085232 7 1 0 -0.588744 0.762303 -1.265837 8 1 0 -0.476033 -0.989770 -1.026563 9 1 0 -1.438079 -0.732046 1.282162 10 1 0 -1.535867 1.024465 1.042769 11 6 0 1.770783 -0.142086 2.977255 12 6 0 2.716182 -0.700283 3.458807 13 1 0 3.556825 -1.192616 3.886100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454986 0.000000 3 C 2.386051 1.350937 0.000000 4 O 2.827894 2.267676 1.204227 0.000000 5 C 1.511501 2.396302 3.651840 4.221924 0.000000 6 H 2.140606 3.349022 4.495812 4.902962 1.092299 7 H 2.156084 2.668516 3.913908 4.425038 1.091167 8 H 2.158971 2.647119 3.955788 4.759221 1.091133 9 H 1.092654 2.064342 2.681316 3.115292 2.167590 10 H 1.090175 2.083241 2.610631 2.569527 2.169735 11 C 3.569661 2.314566 1.449051 2.337561 4.659942 12 C 4.676152 3.402459 2.647262 3.443292 5.664792 13 H 5.690127 4.416463 3.710826 4.464570 6.611527 6 7 8 9 10 6 H 0.000000 7 H 1.770178 0.000000 8 H 1.770969 1.771924 0.000000 9 H 2.504632 3.073557 2.514393 0.000000 10 H 2.512239 2.509070 3.076122 1.775444 0.000000 11 C 5.585181 4.938534 4.668759 3.676709 4.004624 12 C 6.612282 5.948441 5.512946 4.690061 5.185742 13 H 7.567008 6.895644 6.359194 5.651697 6.239831 11 12 13 11 C 0.000000 12 C 1.198855 0.000000 13 H 2.262644 1.063791 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0772423 1.4943635 1.2415280 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7421483637 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.71D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.005341 0.024897 0.008006 Rot= 0.999951 -0.007309 0.000339 -0.006623 Ang= -1.13 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) = -344.627696990 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0039 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 6 0.000003183 0.006693287 -0.001633941 2 8 -0.003108168 -0.013266950 0.003812245 3 6 0.009224213 0.012986808 -0.004901026 4 8 -0.006061156 -0.006524771 0.002619252 5 6 -0.000020569 0.000015128 -0.000008577 6 1 -0.000006188 0.000000298 -0.000000158 7 1 0.000006086 -0.000002930 -0.000004395 8 1 0.000001284 0.000003756 0.000007310 9 1 -0.000026403 0.000029288 0.000005511 10 1 0.000010035 0.000034541 -0.000003493 11 6 -0.000033298 0.000036802 0.000113452 12 6 0.000003205 -0.000014343 0.000000394 13 1 0.000007775 0.000009088 -0.000006573 ------------------------------------------------------------------- Cartesian Forces: Max 0.013266950 RMS 0.003960152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011135245 RMS 0.002024105 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 54 out of 61 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= -1.11D-04 DEPred=-1.12D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 7.5944D-01 3.1884D-01 Trust test= 9.98D-01 RLast= 1.06D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00265 0.01165 0.02574 0.04112 Eigenvalues --- 0.04571 0.04697 0.04836 0.05070 0.06642 Eigenvalues --- 0.08164 0.10357 0.13652 0.13903 0.14921 Eigenvalues --- 0.15176 0.16576 0.20870 0.23162 0.25369 Eigenvalues --- 0.28773 0.32233 0.33722 0.34279 0.34419 Eigenvalues --- 0.34644 0.34955 0.35254 0.38050 0.43782 Eigenvalues --- 0.91142 1.060521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.81282227D-06 EMin= 1.25172912D-03 Quartic linear search produced a step of 0.00820. Iteration 1 RMS(Cart)= 0.01021845 RMS(Int)= 0.00004109 Iteration 2 RMS(Cart)= 0.00006470 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74953 -0.00002 0.00000 0.00003 0.00003 2.74956 R2 2.85632 0.00000 0.00000 -0.00004 -0.00004 2.85628 R3 2.06482 -0.00001 -0.00000 -0.00005 -0.00005 2.06476 R4 2.06013 0.00002 -0.00001 0.00013 0.00012 2.06025 R5 2.55290 -0.00004 -0.00004 -0.00023 -0.00027 2.55263 R6 2.27566 -0.00004 0.00001 0.00005 0.00006 2.27572 R7 2.73831 0.00001 0.00001 -0.00002 -0.00002 2.73829 R8 2.06415 0.00001 -0.00000 0.00001 0.00001 2.06416 R9 2.06201 0.00000 -0.00000 -0.00001 -0.00001 2.06200 R10 2.06194 -0.00000 -0.00000 -0.00002 -0.00002 2.06192 R11 2.26551 0.00001 -0.00000 0.00001 0.00001 2.26551 R12 2.01027 -0.00000 -0.00000 -0.00000 -0.00000 2.01027 A1 1.88053 0.00003 -0.00002 -0.00040 -0.00042 1.88011 A2 1.87442 0.00001 0.00000 0.00090 0.00090 1.87532 A3 1.90294 -0.00003 0.00001 -0.00010 -0.00009 1.90285 A4 1.94908 0.00000 0.00002 0.00030 0.00031 1.94939 A5 1.95479 -0.00001 0.00001 -0.00006 -0.00005 1.95475 A6 1.89984 -0.00000 -0.00002 -0.00060 -0.00062 1.89922 A7 2.03249 -0.00008 -0.00001 -0.00085 -0.00086 2.03163 A8 2.18201 0.00001 0.00002 -0.00030 -0.00028 2.18173 A9 1.94536 0.00004 -0.00003 0.00086 0.00083 1.94619 A10 2.15137 0.00040 -0.00002 -0.00049 -0.00051 2.15086 A11 1.91184 -0.00000 -0.00000 -0.00003 -0.00003 1.91181 A12 1.93449 0.00001 0.00000 0.00000 0.00000 1.93450 A13 1.93857 -0.00001 0.00001 -0.00003 -0.00003 1.93855 A14 1.89076 0.00000 -0.00001 -0.00001 -0.00002 1.89074 A15 1.89204 0.00001 0.00000 0.00007 0.00007 1.89211 A16 1.89498 -0.00000 -0.00000 0.00001 0.00000 1.89498 A17 3.18550 -0.00003 0.00003 -0.00006 -0.00003 3.18547 A18 3.14205 -0.00001 -0.00001 0.00003 0.00003 3.14208 A19 3.15141 -0.00002 -0.00003 0.00043 0.00041 3.15182 A20 3.13503 -0.00001 0.00001 -0.00019 -0.00017 3.13486 D1 3.03599 0.00001 0.00039 0.01883 0.01922 3.05521 D2 -1.14513 0.00004 0.00040 0.01946 0.01987 -1.12526 D3 0.91074 0.00002 0.00038 0.01920 0.01958 0.93032 D4 3.11676 0.00002 0.00002 0.00201 0.00203 3.11879 D5 -1.08101 0.00002 0.00002 0.00198 0.00199 -1.07901 D6 1.02720 0.00002 0.00002 0.00196 0.00198 1.02919 D7 1.06235 -0.00002 0.00002 0.00099 0.00101 1.06336 D8 -3.13542 -0.00001 0.00002 0.00095 0.00097 -3.13445 D9 -1.02721 -0.00001 0.00002 0.00094 0.00096 -1.02625 D10 -1.07368 -0.00001 0.00003 0.00159 0.00162 -1.07206 D11 1.01173 -0.00000 0.00003 0.00156 0.00159 1.01332 D12 3.11994 -0.00001 0.00003 0.00155 0.00158 3.12152 D13 -0.73304 0.01114 0.00000 0.00000 -0.00000 -0.73304 D14 2.50718 0.00615 0.00036 -0.00068 -0.00033 2.50685 D15 -3.03178 -0.00553 0.00040 -0.00083 -0.00044 -3.03221 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.025174 0.001800 NO RMS Displacement 0.010220 0.001200 NO Predicted change in Energy=-8.639551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006193 0.125482 0.748220 2 8 0 0.384456 0.238605 1.160933 3 6 0 0.603042 0.542779 2.458756 4 8 0 -0.016492 1.359541 3.090667 5 6 0 -1.025930 -0.094548 -0.747027 6 1 0 -2.058153 -0.207053 -1.086126 7 1 0 -0.583449 0.754645 -1.270208 8 1 0 -0.473956 -0.995841 -1.018221 9 1 0 -1.439950 -0.720537 1.286677 10 1 0 -1.536863 1.033845 1.034378 11 6 0 1.769843 -0.143338 2.976006 12 6 0 2.717825 -0.700943 3.453152 13 1 0 3.560807 -1.192637 3.876552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455003 0.000000 3 C 2.385311 1.350795 0.000000 4 O 2.826565 2.267406 1.204257 0.000000 5 C 1.511478 2.395932 3.651956 4.226255 0.000000 6 H 2.140566 3.348765 4.495597 4.905935 1.092304 7 H 2.156063 2.667130 3.918905 4.438982 1.091163 8 H 2.158924 2.647535 3.951790 4.758157 1.091123 9 H 1.092625 2.064999 2.672742 3.099570 2.167770 10 H 1.090239 2.083241 2.617096 2.577970 2.169730 11 C 3.569547 2.315095 1.449043 2.337260 4.656146 12 C 4.676317 3.403178 2.647257 3.442888 5.659056 13 H 5.690464 4.417266 3.710820 4.464112 6.604652 6 7 8 9 10 6 H 0.000000 7 H 1.770169 0.000000 8 H 1.771010 1.771916 0.000000 9 H 2.505202 3.073665 2.514258 0.000000 10 H 2.511595 2.509595 3.076128 1.775079 0.000000 11 C 5.581982 4.937072 4.659962 3.672841 4.011232 12 C 6.607490 5.943675 5.501600 4.688399 5.192525 13 H 7.561233 6.888824 6.346404 5.651362 6.246712 11 12 13 11 C 0.000000 12 C 1.198858 0.000000 13 H 2.262646 1.063790 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0594352 1.4962968 1.2417402 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7544851545 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.70D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000260 0.011477 0.000966 Rot= 0.999995 -0.002273 0.000201 -0.001950 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) = -344.627698017 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0039 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 6 -0.000070389 0.006796778 -0.001591770 2 8 -0.002996094 -0.013463863 0.003677433 3 6 0.009152894 0.013209206 -0.004632636 4 8 -0.006058405 -0.006585719 0.002541354 5 6 -0.000027342 0.000000626 -0.000002681 6 1 -0.000001983 0.000003845 0.000000961 7 1 0.000005298 0.000001115 -0.000006097 8 1 0.000006383 0.000006189 0.000001222 9 1 -0.000001390 0.000015655 -0.000001227 10 1 0.000003970 0.000015511 -0.000005792 11 6 -0.000020770 0.000002263 0.000025224 12 6 0.000002503 -0.000008491 -0.000003484 13 1 0.000005327 0.000006885 -0.000002507 ------------------------------------------------------------------- Cartesian Forces: Max 0.013463863 RMS 0.003983194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011169925 RMS 0.002029854 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 54 out of 61 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= -1.03D-06 DEPred=-8.64D-07 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 7.5944D-01 1.0279D-01 Trust test= 1.19D+00 RLast= 3.43D-02 DXMaxT set to 4.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00109 0.00264 0.01165 0.02549 0.04110 Eigenvalues --- 0.04571 0.04698 0.04825 0.05073 0.06559 Eigenvalues --- 0.08168 0.10361 0.13664 0.13905 0.14902 Eigenvalues --- 0.15177 0.16558 0.20592 0.23184 0.25083 Eigenvalues --- 0.28792 0.32307 0.33687 0.34274 0.34425 Eigenvalues --- 0.34652 0.34823 0.35256 0.38050 0.43811 Eigenvalues --- 0.91048 1.060481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.76393762D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17601 -0.17601 Iteration 1 RMS(Cart)= 0.00182336 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74956 0.00000 0.00001 -0.00000 0.00000 2.74956 R2 2.85628 0.00001 -0.00001 0.00001 0.00000 2.85628 R3 2.06476 -0.00001 -0.00001 -0.00004 -0.00005 2.06471 R4 2.06025 0.00001 0.00002 0.00003 0.00005 2.06030 R5 2.55263 0.00000 -0.00005 0.00001 -0.00004 2.55259 R6 2.27572 -0.00002 0.00001 -0.00000 0.00000 2.27572 R7 2.73829 -0.00000 -0.00000 -0.00003 -0.00003 2.73826 R8 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R9 2.06200 0.00001 -0.00000 0.00002 0.00002 2.06201 R10 2.06192 -0.00000 -0.00000 0.00000 -0.00000 2.06192 R11 2.26551 0.00000 0.00000 0.00000 0.00000 2.26552 R12 2.01027 -0.00000 -0.00000 0.00000 -0.00000 2.01027 A1 1.88011 0.00003 -0.00007 0.00012 0.00005 1.88015 A2 1.87532 -0.00001 0.00016 0.00003 0.00019 1.87551 A3 1.90285 -0.00002 -0.00002 -0.00007 -0.00009 1.90277 A4 1.94939 0.00000 0.00006 0.00006 0.00012 1.94951 A5 1.95475 -0.00002 -0.00001 -0.00014 -0.00015 1.95460 A6 1.89922 0.00000 -0.00011 0.00000 -0.00011 1.89911 A7 2.03163 -0.00000 -0.00015 0.00003 -0.00012 2.03151 A8 2.18173 0.00006 -0.00005 -0.00009 -0.00014 2.18159 A9 1.94619 -0.00010 0.00015 0.00004 0.00019 1.94638 A10 2.15086 0.00049 -0.00009 0.00005 -0.00004 2.15082 A11 1.91181 -0.00000 -0.00001 -0.00001 -0.00002 1.91179 A12 1.93450 0.00001 0.00000 0.00002 0.00002 1.93452 A13 1.93855 -0.00000 -0.00000 0.00001 0.00000 1.93855 A14 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A15 1.89211 0.00001 0.00001 0.00005 0.00007 1.89218 A16 1.89498 -0.00000 0.00000 -0.00007 -0.00007 1.89492 A17 3.18547 -0.00002 -0.00000 -0.00023 -0.00024 3.18524 A18 3.14208 -0.00000 0.00000 0.00007 0.00007 3.14215 A19 3.15182 -0.00002 0.00007 -0.00052 -0.00044 3.15138 A20 3.13486 -0.00001 -0.00003 -0.00027 -0.00030 3.13456 D1 3.05521 -0.00000 0.00338 -0.00007 0.00331 3.05852 D2 -1.12526 0.00001 0.00350 0.00009 0.00358 -1.12168 D3 0.93032 0.00001 0.00345 0.00007 0.00352 0.93384 D4 3.11879 0.00001 0.00036 -0.00004 0.00032 3.11912 D5 -1.07901 0.00001 0.00035 -0.00003 0.00032 -1.07869 D6 1.02919 0.00000 0.00035 -0.00010 0.00025 1.02944 D7 1.06336 -0.00001 0.00018 -0.00018 -0.00000 1.06335 D8 -3.13445 -0.00000 0.00017 -0.00018 -0.00001 -3.13446 D9 -1.02625 -0.00001 0.00017 -0.00024 -0.00008 -1.02633 D10 -1.07206 -0.00000 0.00029 -0.00013 0.00016 -1.07190 D11 1.01332 0.00000 0.00028 -0.00013 0.00015 1.01347 D12 3.12152 -0.00000 0.00028 -0.00019 0.00008 3.12160 D13 -0.73304 0.01117 -0.00000 0.00000 0.00000 -0.73304 D14 2.50685 0.00616 -0.00006 -0.00001 -0.00007 2.50678 D15 -3.03221 -0.00553 -0.00008 -0.00002 -0.00009 -3.03230 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004496 0.001800 NO RMS Displacement 0.001822 0.001200 NO Predicted change in Energy=-4.462399D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006210 0.126731 0.748047 2 8 0 0.384290 0.240355 1.161128 3 6 0 0.602285 0.542200 2.459573 4 8 0 -0.018278 1.357162 3.092802 5 6 0 -1.025473 -0.095119 -0.746939 6 1 0 -2.057614 -0.207699 -1.086257 7 1 0 -0.582529 0.753289 -1.271018 8 1 0 -0.473633 -0.996880 -1.016840 9 1 0 -1.440410 -0.718407 1.287479 10 1 0 -1.536868 1.035583 1.032769 11 6 0 1.769526 -0.143744 2.976008 12 6 0 2.718144 -0.701085 3.452201 13 1 0 3.561755 -1.192386 3.874806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455004 0.000000 3 C 2.385202 1.350774 0.000000 4 O 2.826278 2.267307 1.204259 0.000000 5 C 1.511480 2.395974 3.652052 4.226957 0.000000 6 H 2.140553 3.348790 4.495589 4.906345 1.092304 7 H 2.156086 2.667053 3.919904 4.441392 1.091171 8 H 2.158927 2.647702 3.951178 4.757943 1.091122 9 H 1.092600 2.065119 2.671242 3.096714 2.167837 10 H 1.090265 2.083197 2.618238 2.579392 2.169648 11 C 3.569549 2.315211 1.449027 2.337222 4.655611 12 C 4.676381 3.403264 2.647250 3.442899 5.658148 13 H 5.690605 4.417361 3.710814 4.464119 6.603573 6 7 8 9 10 6 H 0.000000 7 H 1.770173 0.000000 8 H 1.771051 1.771879 0.000000 9 H 2.505272 3.073720 2.514376 0.000000 10 H 2.511414 2.509559 3.076081 1.775011 0.000000 11 C 5.581496 4.937009 4.658587 3.672201 4.012385 12 C 6.606732 5.942932 5.499751 4.688272 5.193727 13 H 7.560361 6.887687 6.344349 5.651599 6.247958 11 12 13 11 C 0.000000 12 C 1.198860 0.000000 13 H 2.262647 1.063790 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0565078 1.4966004 1.2417541 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.7559921151 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.70D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000024 0.001910 0.000209 Rot= 1.000000 -0.000398 0.000044 -0.000335 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) = -344.627698065 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0039 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 6 -0.000092903 0.006856743 -0.001583102 2 8 -0.002962624 -0.013515518 0.003637567 3 6 0.009110614 0.013247359 -0.004595745 4 8 -0.006052253 -0.006590709 0.002543968 5 6 -0.000005920 -0.000004443 0.000000569 6 1 -0.000000093 0.000001852 0.000001439 7 1 0.000001198 0.000001063 -0.000000725 8 1 0.000001668 0.000002040 -0.000000752 9 1 0.000001411 0.000001398 -0.000000446 10 1 0.000001623 0.000001735 -0.000001170 11 6 -0.000004482 -0.000001736 0.000000502 12 6 0.000000389 -0.000001147 -0.000001427 13 1 0.000001375 0.000001362 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.013515518 RMS 0.003988329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011174429 RMS 0.002030609 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 54 out of 61 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= -4.76D-08 DEPred=-4.46D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.09D-03 DXMaxT set to 4.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00112 0.00264 0.01165 0.02441 0.04072 Eigenvalues --- 0.04569 0.04699 0.04821 0.05077 0.06483 Eigenvalues --- 0.08096 0.10351 0.13623 0.13908 0.14857 Eigenvalues --- 0.15177 0.16565 0.21076 0.23181 0.24612 Eigenvalues --- 0.28815 0.32157 0.33687 0.34274 0.34423 Eigenvalues --- 0.34648 0.34956 0.35263 0.38050 0.43632 Eigenvalues --- 0.90963 1.060441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.94852152D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.02849 -0.02849 0.00000 Iteration 1 RMS(Cart)= 0.00008484 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74956 0.00000 0.00000 0.00000 0.00000 2.74956 R2 2.85628 -0.00000 0.00000 -0.00000 -0.00000 2.85628 R3 2.06471 -0.00000 -0.00000 -0.00000 -0.00001 2.06471 R4 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 R5 2.55259 0.00001 -0.00000 0.00002 0.00002 2.55261 R6 2.27572 -0.00000 0.00000 -0.00000 -0.00000 2.27572 R7 2.73826 -0.00000 -0.00000 -0.00001 -0.00001 2.73825 R8 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R9 2.06201 0.00000 0.00000 0.00001 0.00001 2.06202 R10 2.06192 -0.00000 -0.00000 -0.00000 -0.00000 2.06192 R11 2.26552 0.00000 0.00000 -0.00000 -0.00000 2.26552 R12 2.01027 0.00000 -0.00000 0.00000 0.00000 2.01027 A1 1.88015 0.00001 0.00000 0.00002 0.00002 1.88017 A2 1.87551 -0.00000 0.00001 -0.00001 -0.00000 1.87551 A3 1.90277 -0.00000 -0.00000 -0.00001 -0.00001 1.90275 A4 1.94951 -0.00000 0.00000 0.00001 0.00001 1.94952 A5 1.95460 -0.00000 -0.00000 -0.00002 -0.00002 1.95458 A6 1.89911 0.00000 -0.00000 0.00001 0.00001 1.89912 A7 2.03151 0.00001 -0.00000 0.00002 0.00001 2.03152 A8 2.18159 0.00009 -0.00000 -0.00001 -0.00001 2.18158 A9 1.94638 -0.00014 0.00001 -0.00001 -0.00001 1.94637 A10 2.15082 0.00050 -0.00000 0.00002 0.00002 2.15084 A11 1.91179 -0.00000 -0.00000 -0.00001 -0.00001 1.91178 A12 1.93452 -0.00000 0.00000 -0.00001 -0.00001 1.93451 A13 1.93855 0.00000 0.00000 0.00002 0.00002 1.93857 A14 1.89074 0.00000 -0.00000 -0.00000 -0.00000 1.89074 A15 1.89218 0.00000 0.00000 0.00002 0.00002 1.89220 A16 1.89492 -0.00000 -0.00000 -0.00002 -0.00002 1.89490 A17 3.18524 -0.00000 -0.00001 -0.00005 -0.00006 3.18518 A18 3.14215 -0.00000 0.00000 0.00001 0.00001 3.14216 A19 3.15138 -0.00000 -0.00001 -0.00016 -0.00017 3.15121 A20 3.13456 -0.00000 -0.00001 -0.00005 -0.00006 3.13450 D1 3.05852 -0.00000 0.00009 -0.00002 0.00008 3.05860 D2 -1.12168 0.00000 0.00010 -0.00000 0.00010 -1.12158 D3 0.93384 0.00000 0.00010 -0.00000 0.00010 0.93394 D4 3.11912 0.00000 0.00001 0.00000 0.00001 3.11913 D5 -1.07869 0.00000 0.00001 -0.00001 -0.00000 -1.07870 D6 1.02944 -0.00000 0.00001 -0.00003 -0.00002 1.02941 D7 1.06335 0.00000 -0.00000 -0.00001 -0.00001 1.06335 D8 -3.13446 -0.00000 -0.00000 -0.00002 -0.00002 -3.13448 D9 -1.02633 -0.00000 -0.00000 -0.00004 -0.00004 -1.02637 D10 -1.07190 0.00000 0.00000 -0.00001 -0.00001 -1.07191 D11 1.01347 -0.00000 0.00000 -0.00003 -0.00002 1.01345 D12 3.12160 -0.00000 0.00000 -0.00004 -0.00004 3.12156 D13 -0.73304 0.01117 0.00000 0.00000 0.00000 -0.73304 D14 2.50678 0.00617 -0.00000 0.00002 0.00001 2.50679 D15 -3.03230 -0.00553 -0.00000 0.00001 0.00001 -3.03229 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.534535D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.455 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5115 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0903 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3508 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2043 -DE/DX = 0.0 ! ! R7 R(3,11) 1.449 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1989 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.7249 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.4589 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.0205 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.6989 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.9903 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.811 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3969 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.9957 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 111.5192 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.2331 -DE/DX = 0.0005 ! ! A11 A(1,5,6) 109.5376 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8397 -DE/DX = 0.0 ! ! A13 A(1,5,8) 111.0707 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.3314 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4137 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5708 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.5007 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.0318 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.5607 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.5971 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 175.2404 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -64.2673 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 53.505 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 178.7122 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.8046 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 58.9823 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.9257 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.5911 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.8042 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.4156 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.0676 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 178.8545 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -42.0 -DE/DX = 0.0112 ! ! D14 D(1,2,3,11) 143.6282 -DE/DX = 0.0062 ! ! D15 D(2,3,4,11) -173.738 -DE/DX = -0.0055 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02656133 RMS(Int)= 0.00911954 Iteration 2 RMS(Cart)= 0.00048294 RMS(Int)= 0.00911359 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00911359 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00911359 Iteration 1 RMS(Cart)= 0.00947246 RMS(Int)= 0.00324706 Iteration 2 RMS(Cart)= 0.00337679 RMS(Int)= 0.00360031 Iteration 3 RMS(Cart)= 0.00120370 RMS(Int)= 0.00387208 Iteration 4 RMS(Cart)= 0.00042908 RMS(Int)= 0.00398314 Iteration 5 RMS(Cart)= 0.00015295 RMS(Int)= 0.00402433 Iteration 6 RMS(Cart)= 0.00005452 RMS(Int)= 0.00403920 Iteration 7 RMS(Cart)= 0.00001944 RMS(Int)= 0.00404453 Iteration 8 RMS(Cart)= 0.00000693 RMS(Int)= 0.00404643 Iteration 9 RMS(Cart)= 0.00000247 RMS(Int)= 0.00404711 Iteration 10 RMS(Cart)= 0.00000088 RMS(Int)= 0.00404735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010490 0.141404 0.743960 2 8 0 0.379554 0.209834 1.168533 3 6 0 0.596814 0.518242 2.465568 4 8 0 -0.065288 1.287844 3.113495 5 6 0 -1.024555 -0.096483 -0.748621 6 1 0 -2.057093 -0.175851 -1.096127 7 1 0 -0.546831 0.729596 -1.277900 8 1 0 -0.503051 -1.020437 -1.003549 9 1 0 -1.479507 -0.681524 1.288647 10 1 0 -1.510675 1.071882 1.013780 11 6 0 1.779703 -0.144001 2.977351 12 6 0 2.740861 -0.682859 3.449689 13 1 0 3.595545 -1.157647 3.868933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455049 0.000000 3 C 2.385239 1.350784 0.000000 4 O 2.796860 2.267788 1.204357 0.000000 5 C 1.511485 2.396003 3.652086 4.213370 0.000000 6 H 2.140549 3.348834 4.495626 4.881660 1.092335 7 H 2.156124 2.667092 3.919968 4.452850 1.091222 8 H 2.158971 2.647735 3.951203 4.740237 1.091167 9 H 1.092644 2.065201 2.671271 3.034550 2.167883 10 H 1.090310 2.083276 2.618342 2.558239 2.169664 11 C 3.585340 2.314614 1.449039 2.339382 4.663580 12 C 4.698192 3.402402 2.647277 3.445456 5.669920 13 H 5.715640 4.416419 3.710853 4.466857 6.617642 6 7 8 9 10 6 H 0.000000 7 H 1.770246 0.000000 8 H 1.771141 1.771949 0.000000 9 H 2.505286 3.073811 2.514456 0.000000 10 H 2.511397 2.509572 3.076153 1.775094 0.000000 11 C 5.596002 4.927788 4.671902 3.709865 4.020021 12 C 6.628866 5.929085 5.519805 4.741477 5.204644 13 H 7.587361 6.871015 6.368547 5.713206 6.260685 11 12 13 11 C 0.000000 12 C 1.198873 0.000000 13 H 2.262671 1.063802 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1277651 1.4932480 1.2386905 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.8129297210 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.65D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001925 0.013501 0.000893 Rot= 0.999935 -0.007482 0.000754 -0.008525 Ang= -1.30 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) = -344.629391895 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0039 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 6 0.000132694 0.006772857 -0.001394977 2 8 -0.001633953 -0.011677682 0.004066244 3 6 0.004457009 0.008582143 -0.004055450 4 8 -0.004071470 -0.005018620 0.001983155 5 6 0.000232509 -0.000036462 -0.000039184 6 1 0.000030732 0.000008990 0.000041567 7 1 -0.000020487 -0.000039890 -0.000044232 8 1 -0.000018546 0.000020675 -0.000059300 9 1 0.000047415 0.000256928 0.000167972 10 1 0.000006184 -0.000244093 0.000061726 11 6 0.001100612 0.001226273 -0.000670747 12 6 -0.000205440 0.000201644 -0.000088539 13 1 -0.000057259 -0.000052763 0.000031764 ------------------------------------------------------------------- Cartesian Forces: Max 0.011677682 RMS 0.003048998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009626082 RMS 0.001815720 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00112 0.00264 0.01165 0.02441 0.04072 Eigenvalues --- 0.04569 0.04696 0.04820 0.05077 0.06483 Eigenvalues --- 0.08095 0.10351 0.13624 0.13908 0.14857 Eigenvalues --- 0.15171 0.16565 0.21107 0.23183 0.24612 Eigenvalues --- 0.28814 0.32162 0.33687 0.34274 0.34423 Eigenvalues --- 0.34648 0.34956 0.35263 0.38050 0.43652 Eigenvalues --- 0.90964 1.060441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.08380351D-04 EMin= 1.12047804D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05335832 RMS(Int)= 0.00089257 Iteration 2 RMS(Cart)= 0.00186781 RMS(Int)= 0.00006192 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00006192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006192 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74964 -0.00034 0.00000 -0.00000 -0.00000 2.74964 R2 2.85629 0.00011 0.00000 0.00001 0.00001 2.85630 R3 2.06480 -0.00013 0.00000 -0.00071 -0.00071 2.06409 R4 2.06039 -0.00020 0.00000 -0.00020 -0.00020 2.06019 R5 2.55261 -0.00136 0.00000 -0.00419 -0.00419 2.54842 R6 2.27590 0.00010 0.00000 0.00069 0.00069 2.27660 R7 2.73829 -0.00020 0.00000 0.00046 0.00046 2.73875 R8 2.06421 -0.00004 0.00000 -0.00015 -0.00015 2.06406 R9 2.06211 -0.00002 0.00000 0.00003 0.00003 2.06214 R10 2.06201 -0.00001 0.00000 -0.00014 -0.00014 2.06186 R11 2.26554 -0.00030 0.00000 -0.00030 -0.00030 2.26524 R12 2.01029 -0.00001 0.00000 -0.00004 -0.00004 2.01026 A1 1.88014 -0.00024 0.00000 -0.00263 -0.00263 1.87751 A2 1.87552 -0.00004 0.00000 0.00246 0.00246 1.87799 A3 1.90277 0.00009 0.00000 0.00071 0.00071 1.90348 A4 1.94952 0.00023 0.00000 0.00261 0.00261 1.95213 A5 1.95457 0.00015 0.00000 0.00119 0.00119 1.95576 A6 1.89912 -0.00020 0.00000 -0.00423 -0.00423 1.89489 A7 2.03150 -0.00050 0.00000 -0.00286 -0.00286 2.02864 A8 2.18225 0.00022 0.00000 0.00122 0.00097 2.18322 A9 1.94560 -0.00030 0.00000 -0.00199 -0.00223 1.94336 A10 2.15414 0.00019 0.00000 -0.00112 -0.00136 2.15277 A11 1.91175 -0.00008 0.00000 -0.00040 -0.00040 1.91135 A12 1.93451 0.00008 0.00000 0.00029 0.00029 1.93480 A13 1.93856 0.00009 0.00000 0.00069 0.00069 1.93925 A14 1.89075 -0.00001 0.00000 -0.00063 -0.00063 1.89012 A15 1.89222 -0.00002 0.00000 0.00049 0.00049 1.89271 A16 1.89490 -0.00007 0.00000 -0.00046 -0.00047 1.89444 A17 3.18518 0.00021 0.00000 0.00289 0.00289 3.18807 A18 3.14216 0.00006 0.00000 -0.00055 -0.00055 3.14161 A19 3.15121 0.00010 0.00000 -0.00360 -0.00360 3.14761 A20 3.13450 0.00008 0.00000 0.00105 0.00105 3.13556 D1 3.05859 0.00010 0.00000 0.08010 0.08010 3.13869 D2 -1.12159 0.00022 0.00000 0.08310 0.08310 -1.03849 D3 0.93395 0.00001 0.00000 0.07983 0.07983 1.01378 D4 3.11913 -0.00003 0.00000 0.00617 0.00617 3.12530 D5 -1.07870 -0.00005 0.00000 0.00531 0.00531 -1.07339 D6 1.02941 -0.00002 0.00000 0.00539 0.00539 1.03480 D7 1.06335 0.00003 0.00000 0.00331 0.00331 1.06666 D8 -3.13448 0.00002 0.00000 0.00245 0.00245 -3.13203 D9 -1.02636 0.00004 0.00000 0.00253 0.00253 -1.02384 D10 -1.07191 0.00001 0.00000 0.00605 0.00605 -1.06586 D11 1.01344 -0.00001 0.00000 0.00519 0.00519 1.01864 D12 3.12156 0.00002 0.00000 0.00527 0.00527 3.12683 D13 -0.62832 0.00963 0.00000 0.00000 0.00000 -0.62832 D14 2.56472 0.00723 0.00000 0.04017 0.04016 2.60488 D15 -3.08422 -0.00266 0.00000 0.04481 0.04480 -3.03942 Item Value Threshold Converged? Maximum Force 0.002120 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.136385 0.001800 NO RMS Displacement 0.053040 0.001200 NO Predicted change in Energy=-1.065669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017091 0.175192 0.738697 2 8 0 0.367921 0.230078 1.181298 3 6 0 0.565476 0.479631 2.491765 4 8 0 -0.109102 1.215672 3.165964 5 6 0 -1.010851 -0.108397 -0.745938 6 1 0 -2.038850 -0.172883 -1.109363 7 1 0 -0.503971 0.689124 -1.291678 8 1 0 -0.507906 -1.051851 -0.963700 9 1 0 -1.512661 -0.618570 1.302087 10 1 0 -1.503398 1.122498 0.972505 11 6 0 1.774916 -0.157174 2.973592 12 6 0 2.758151 -0.673847 3.424386 13 1 0 3.632352 -1.129473 3.824146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455048 0.000000 3 C 2.381270 1.348565 0.000000 4 O 2.792609 2.266682 1.204723 0.000000 5 C 1.511490 2.393703 3.648740 4.227208 0.000000 6 H 2.140205 3.346947 4.491816 4.891874 1.092254 7 H 2.156349 2.662053 3.937264 4.505968 1.091237 8 H 2.159411 2.647911 3.929099 4.728089 1.091091 9 H 1.092271 2.066732 2.634393 2.967904 2.169447 10 H 1.090207 2.083708 2.646066 2.600769 2.170427 11 C 3.591730 2.311259 1.449284 2.339067 4.647341 12 C 4.710227 3.400254 2.647285 3.443575 5.649487 13 H 5.730572 4.414695 3.710820 4.464458 6.594512 6 7 8 9 10 6 H 0.000000 7 H 1.769788 0.000000 8 H 1.771325 1.771603 0.000000 9 H 2.508108 3.074921 2.516159 0.000000 10 H 2.509761 2.512607 3.076961 1.772012 0.000000 11 C 5.587091 4.909387 4.638318 3.716850 4.048364 12 C 6.619446 5.894098 5.483185 4.769386 5.234441 13 H 7.577408 6.825549 6.330184 5.752648 6.291196 11 12 13 11 C 0.000000 12 C 1.198715 0.000000 13 H 2.262493 1.063781 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0793376 1.5003730 1.2383819 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.9030366420 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.58D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.004529 0.042496 0.007743 Rot= 0.999891 -0.011036 0.000875 -0.009813 Ang= -1.70 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) = -344.629497859 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0039 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 6 0.000223733 0.006477890 -0.001323370 2 8 -0.003162131 -0.013288049 0.003180180 3 6 0.008414701 0.013569535 -0.004041408 4 8 -0.005438127 -0.006953659 0.002113413 5 6 -0.000029423 0.000093968 -0.000053045 6 1 -0.000011695 -0.000020528 -0.000023287 7 1 -0.000006698 -0.000011767 0.000000337 8 1 -0.000017285 -0.000012096 0.000021638 9 1 -0.000007113 0.000050629 0.000015392 10 1 0.000031328 0.000057373 0.000000170 11 6 0.000004642 0.000054320 0.000102599 12 6 0.000000905 -0.000013292 0.000009051 13 1 -0.000002837 -0.000004324 -0.000001669 ------------------------------------------------------------------- Cartesian Forces: Max 0.013569535 RMS 0.003903156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010873194 RMS 0.001977410 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 55 out of 61 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-04 DEPred=-1.07D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 7.5944D-01 4.6108D-01 Trust test= 9.94D-01 RLast= 1.54D-01 DXMaxT set to 4.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00263 0.01166 0.02448 0.04069 Eigenvalues --- 0.04567 0.04695 0.04849 0.05095 0.06507 Eigenvalues --- 0.08095 0.10342 0.13625 0.13908 0.14855 Eigenvalues --- 0.15177 0.16566 0.21072 0.23185 0.24672 Eigenvalues --- 0.28808 0.32156 0.33689 0.34273 0.34422 Eigenvalues --- 0.34648 0.34979 0.35265 0.38050 0.43565 Eigenvalues --- 0.90957 1.060471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.73097379D-06 EMin= 1.11336540D-03 Quartic linear search produced a step of 0.01437. Iteration 1 RMS(Cart)= 0.00867857 RMS(Int)= 0.00003374 Iteration 2 RMS(Cart)= 0.00005159 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74964 -0.00001 -0.00000 -0.00002 -0.00002 2.74963 R2 2.85630 0.00004 0.00000 0.00005 0.00005 2.85636 R3 2.06409 -0.00003 -0.00001 -0.00016 -0.00017 2.06392 R4 2.06019 0.00004 -0.00000 0.00020 0.00020 2.06039 R5 2.54842 -0.00010 -0.00006 -0.00044 -0.00050 2.54792 R6 2.27660 -0.00002 0.00001 0.00009 0.00010 2.27670 R7 2.73875 0.00002 0.00001 -0.00004 -0.00003 2.73872 R8 2.06406 0.00002 -0.00000 0.00005 0.00004 2.06411 R9 2.06214 -0.00001 0.00000 -0.00004 -0.00004 2.06210 R10 2.06186 -0.00000 -0.00000 0.00000 0.00000 2.06186 R11 2.26524 0.00001 -0.00000 0.00001 0.00001 2.26525 R12 2.01026 -0.00000 -0.00000 -0.00000 -0.00000 2.01025 A1 1.87751 0.00012 -0.00004 0.00022 0.00018 1.87769 A2 1.87799 -0.00003 0.00004 0.00077 0.00081 1.87880 A3 1.90348 -0.00008 0.00001 -0.00063 -0.00062 1.90287 A4 1.95213 0.00001 0.00004 0.00056 0.00060 1.95273 A5 1.95576 -0.00004 0.00002 -0.00043 -0.00041 1.95534 A6 1.89489 0.00001 -0.00006 -0.00046 -0.00052 1.89437 A7 2.02864 0.00003 -0.00004 -0.00003 -0.00008 2.02856 A8 2.18322 -0.00005 0.00001 -0.00054 -0.00052 2.18269 A9 1.94336 0.00009 -0.00003 0.00113 0.00109 1.94446 A10 2.15277 0.00036 -0.00002 -0.00051 -0.00054 2.15224 A11 1.91135 0.00003 -0.00001 -0.00001 -0.00001 1.91134 A12 1.93480 0.00002 0.00000 0.00013 0.00013 1.93494 A13 1.93925 -0.00004 0.00001 -0.00016 -0.00015 1.93910 A14 1.89012 -0.00001 -0.00001 0.00006 0.00005 1.89017 A15 1.89271 -0.00001 0.00001 -0.00010 -0.00010 1.89261 A16 1.89444 0.00001 -0.00001 0.00008 0.00007 1.89451 A17 3.18807 0.00000 0.00004 0.00010 0.00015 3.18822 A18 3.14161 -0.00000 -0.00001 0.00006 0.00005 3.14166 A19 3.14761 0.00003 -0.00005 0.00146 0.00141 3.14902 A20 3.13556 0.00001 0.00002 -0.00030 -0.00028 3.13527 D1 3.13869 -0.00001 0.00115 0.01589 0.01704 -3.12746 D2 -1.03849 0.00006 0.00119 0.01710 0.01830 -1.02019 D3 1.01378 0.00001 0.00115 0.01665 0.01779 1.03157 D4 3.12530 0.00002 0.00009 0.00182 0.00191 3.12721 D5 -1.07339 0.00004 0.00008 0.00197 0.00205 -1.07134 D6 1.03480 0.00004 0.00008 0.00205 0.00213 1.03693 D7 1.06666 -0.00003 0.00005 0.00042 0.00047 1.06713 D8 -3.13203 -0.00001 0.00004 0.00057 0.00061 -3.13142 D9 -1.02384 -0.00001 0.00004 0.00066 0.00069 -1.02314 D10 -1.06586 -0.00002 0.00009 0.00093 0.00102 -1.06485 D11 1.01864 -0.00000 0.00007 0.00108 0.00116 1.01979 D12 3.12683 -0.00000 0.00008 0.00116 0.00124 3.12807 D13 -0.62832 0.01087 0.00000 0.00000 -0.00000 -0.62832 D14 2.60488 0.00601 0.00058 -0.00094 -0.00037 2.60451 D15 -3.03942 -0.00541 0.00064 -0.00113 -0.00049 -3.03991 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.026198 0.001800 NO RMS Displacement 0.008679 0.001200 NO Predicted change in Energy=-8.469238D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017066 0.181324 0.737706 2 8 0 0.367290 0.239613 1.181896 3 6 0 0.562348 0.476594 2.494798 4 8 0 -0.117405 1.201808 3.175596 5 6 0 -1.008865 -0.110860 -0.745280 6 1 0 -2.036402 -0.176108 -1.109945 7 1 0 -0.499995 0.682675 -1.294921 8 1 0 -0.506984 -1.056342 -0.956607 9 1 0 -1.513989 -0.608357 1.305447 10 1 0 -1.503525 1.130271 0.964937 11 6 0 1.774553 -0.157997 2.972529 12 6 0 2.759585 -0.673916 3.420263 13 1 0 3.635442 -1.128704 3.817340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455040 0.000000 3 C 2.380988 1.348303 0.000000 4 O 2.791789 2.266185 1.204776 0.000000 5 C 1.511518 2.393875 3.648550 4.229784 0.000000 6 H 2.140238 3.347102 4.491514 4.893574 1.092278 7 H 2.156453 2.661411 3.941195 4.516791 1.091216 8 H 2.159328 2.648971 3.924992 4.725053 1.091091 9 H 1.092181 2.067251 2.627328 2.953744 2.169824 10 H 1.090310 2.083336 2.652470 2.610261 2.170239 11 C 3.592034 2.311894 1.449267 2.338763 4.644539 12 C 4.710694 3.401162 2.647265 3.443149 5.645351 13 H 5.731156 4.415731 3.710796 4.463965 6.589620 6 7 8 9 10 6 H 0.000000 7 H 1.769822 0.000000 8 H 1.771283 1.771634 0.000000 9 H 2.508760 3.075201 2.516274 0.000000 10 H 2.509128 2.512842 3.076801 1.771689 0.000000 11 C 5.584828 4.908302 4.631473 3.714363 4.054116 12 C 6.616048 5.890515 5.474826 4.768666 5.240021 13 H 7.573334 6.820421 6.321036 5.753000 6.296678 11 12 13 11 C 0.000000 12 C 1.198719 0.000000 13 H 2.262495 1.063780 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0667302 1.5016643 1.2385620 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.9107382740 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.57D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000070 0.009996 0.000636 Rot= 0.999996 -0.002037 0.000191 -0.001758 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) = -344.629498780 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0039 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 6 0.000134055 0.006713235 -0.001234105 2 8 -0.002947913 -0.013556475 0.002907899 3 6 0.008236205 0.013811081 -0.003736325 4 8 -0.005417085 -0.007004511 0.002062706 5 6 -0.000005170 0.000025221 -0.000008972 6 1 -0.000001054 -0.000005664 -0.000007348 7 1 -0.000003502 -0.000002624 0.000001270 8 1 -0.000004030 -0.000005006 0.000003854 9 1 0.000005042 0.000009905 0.000007880 10 1 -0.000001025 0.000013972 0.000002833 11 6 0.000005918 0.000003776 -0.000003566 12 6 0.000001747 0.000001547 0.000002633 13 1 -0.000003189 -0.000004457 0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.013811081 RMS 0.003931262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010907077 RMS 0.001982662 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 55 out of 61 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= -9.21D-07 DEPred=-8.47D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.11D-02 DXMaxT set to 4.61D-01 ITU= 0 1 0 Eigenvalues --- 0.00108 0.00263 0.01165 0.02425 0.04064 Eigenvalues --- 0.04566 0.04697 0.04852 0.05067 0.06421 Eigenvalues --- 0.08067 0.10311 0.13640 0.13906 0.14857 Eigenvalues --- 0.15507 0.16524 0.20727 0.23111 0.24435 Eigenvalues --- 0.28727 0.32086 0.33617 0.34273 0.34400 Eigenvalues --- 0.34649 0.34783 0.35265 0.38050 0.43588 Eigenvalues --- 0.90975 1.060461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.17996464D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04960 -0.04960 Iteration 1 RMS(Cart)= 0.00040196 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74963 -0.00001 -0.00000 -0.00001 -0.00001 2.74961 R2 2.85636 0.00001 0.00000 0.00001 0.00002 2.85637 R3 2.06392 -0.00001 -0.00001 -0.00001 -0.00002 2.06390 R4 2.06039 0.00001 0.00001 0.00004 0.00005 2.06044 R5 2.54792 -0.00002 -0.00002 -0.00002 -0.00005 2.54788 R6 2.27670 0.00001 0.00001 0.00001 0.00001 2.27671 R7 2.73872 0.00000 -0.00000 -0.00000 -0.00001 2.73871 R8 2.06411 0.00000 0.00000 0.00001 0.00001 2.06412 R9 2.06210 -0.00000 -0.00000 -0.00002 -0.00002 2.06208 R10 2.06186 0.00000 0.00000 0.00001 0.00001 2.06187 R11 2.26525 0.00000 0.00000 0.00000 0.00000 2.26525 R12 2.01025 -0.00000 -0.00000 -0.00000 -0.00000 2.01025 A1 1.87769 0.00003 0.00001 0.00012 0.00013 1.87781 A2 1.87880 -0.00001 0.00004 -0.00005 -0.00001 1.87879 A3 1.90287 -0.00001 -0.00003 -0.00007 -0.00010 1.90277 A4 1.95273 0.00001 0.00003 0.00008 0.00011 1.95284 A5 1.95534 -0.00001 -0.00002 -0.00006 -0.00008 1.95527 A6 1.89437 -0.00000 -0.00003 -0.00003 -0.00006 1.89431 A7 2.02856 -0.00003 -0.00000 -0.00019 -0.00020 2.02836 A8 2.18269 0.00007 -0.00003 -0.00006 -0.00008 2.18261 A9 1.94446 -0.00012 0.00005 0.00002 0.00007 1.94453 A10 2.15224 0.00046 -0.00003 0.00004 0.00002 2.15225 A11 1.91134 0.00001 -0.00000 0.00004 0.00004 1.91138 A12 1.93494 0.00000 0.00001 0.00003 0.00003 1.93497 A13 1.93910 -0.00001 -0.00001 -0.00005 -0.00005 1.93904 A14 1.89017 -0.00000 0.00000 0.00001 0.00001 1.89018 A15 1.89261 -0.00000 -0.00000 -0.00006 -0.00007 1.89254 A16 1.89451 0.00000 0.00000 0.00003 0.00003 1.89455 A17 3.18822 0.00001 0.00001 0.00015 0.00016 3.18838 A18 3.14166 0.00000 0.00000 -0.00001 -0.00001 3.14165 A19 3.14902 0.00001 0.00007 0.00044 0.00051 3.14954 A20 3.13527 0.00001 -0.00001 0.00020 0.00019 3.13546 D1 -3.12746 -0.00001 0.00085 -0.00007 0.00077 -3.12669 D2 -1.02019 0.00001 0.00091 0.00007 0.00097 -1.01922 D3 1.03157 -0.00000 0.00088 -0.00004 0.00085 1.03242 D4 3.12721 0.00000 0.00009 -0.00004 0.00006 3.12726 D5 -1.07134 0.00000 0.00010 0.00002 0.00012 -1.07122 D6 1.03693 0.00000 0.00011 0.00004 0.00015 1.03708 D7 1.06713 -0.00000 0.00002 -0.00010 -0.00008 1.06705 D8 -3.13142 -0.00000 0.00003 -0.00005 -0.00002 -3.13144 D9 -1.02314 0.00000 0.00003 -0.00002 0.00001 -1.02313 D10 -1.06485 -0.00000 0.00005 -0.00008 -0.00003 -1.06488 D11 1.01979 0.00000 0.00006 -0.00003 0.00003 1.01982 D12 3.12807 0.00000 0.00006 -0.00000 0.00006 3.12813 D13 -0.62832 0.01091 -0.00000 0.00000 0.00000 -0.62832 D14 2.60451 0.00603 -0.00002 -0.00008 -0.00010 2.60441 D15 -3.03991 -0.00541 -0.00002 -0.00010 -0.00012 -3.04003 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001415 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-1.839326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.455 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5115 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0903 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3483 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2048 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4493 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1987 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5835 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.6472 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.0264 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.8831 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.0329 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.5392 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2279 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0592 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 111.4092 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.3141 -DE/DX = 0.0005 ! ! A11 A(1,5,6) 109.5117 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8638 -DE/DX = 0.0 ! ! A13 A(1,5,8) 111.1022 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.2986 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4387 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5477 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.6715 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.0038 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.4257 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.638 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.1901 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -58.4528 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 59.1048 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.1757 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.3832 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.4119 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.142 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4169 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.6218 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.0112 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.4299 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.225 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -36.0 -DE/DX = 0.0109 ! ! D14 D(1,2,3,11) 149.2276 -DE/DX = 0.006 ! ! D15 D(2,3,4,11) -174.1741 -DE/DX = -0.0054 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02653304 RMS(Int)= 0.00912423 Iteration 2 RMS(Cart)= 0.00048455 RMS(Int)= 0.00911830 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00911830 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00911830 Iteration 1 RMS(Cart)= 0.00947165 RMS(Int)= 0.00325180 Iteration 2 RMS(Cart)= 0.00337969 RMS(Int)= 0.00360570 Iteration 3 RMS(Cart)= 0.00120582 RMS(Int)= 0.00387824 Iteration 4 RMS(Cart)= 0.00043022 RMS(Int)= 0.00398971 Iteration 5 RMS(Cart)= 0.00015349 RMS(Int)= 0.00403110 Iteration 6 RMS(Cart)= 0.00005476 RMS(Int)= 0.00404606 Iteration 7 RMS(Cart)= 0.00001954 RMS(Int)= 0.00405143 Iteration 8 RMS(Cart)= 0.00000697 RMS(Int)= 0.00405334 Iteration 9 RMS(Cart)= 0.00000249 RMS(Int)= 0.00405403 Iteration 10 RMS(Cart)= 0.00000089 RMS(Int)= 0.00405427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018427 0.195981 0.733326 2 8 0 0.363901 0.208970 1.187478 3 6 0 0.557498 0.451733 2.499515 4 8 0 -0.160707 1.126989 3.192304 5 6 0 -1.010159 -0.111969 -0.746481 6 1 0 -2.036771 -0.143872 -1.118241 7 1 0 -0.468866 0.656771 -1.300443 8 1 0 -0.541416 -1.077258 -0.944191 9 1 0 -1.547771 -0.569094 1.305505 10 1 0 -1.471815 1.164337 0.947006 11 6 0 1.783888 -0.157507 2.974079 12 6 0 2.780016 -0.653831 3.419446 13 1 0 3.665614 -1.091250 3.814456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455078 0.000000 3 C 2.380835 1.348279 0.000000 4 O 2.765688 2.266561 1.204884 0.000000 5 C 1.511532 2.394001 3.648534 4.215520 0.000000 6 H 2.140287 3.347247 4.491452 4.869857 1.092316 7 H 2.156516 2.661537 3.941465 4.527785 1.091253 8 H 2.159338 2.649149 3.924861 4.702577 1.091142 9 H 1.092215 2.067317 2.626767 2.891479 2.169939 10 H 1.090381 2.083363 2.652584 2.600339 2.170248 11 C 3.605398 2.311409 1.449281 2.340727 4.653100 12 C 4.729227 3.400547 2.647287 3.445398 5.658091 13 H 5.752440 4.415076 3.710828 4.466362 6.604846 6 7 8 9 10 6 H 0.000000 7 H 1.769902 0.000000 8 H 1.771324 1.771732 0.000000 9 H 2.508881 3.075345 2.516369 0.000000 10 H 2.509149 2.512877 3.076851 1.771743 0.000000 11 C 5.598635 4.899948 4.648206 3.748799 4.056587 12 C 6.637176 5.877947 5.500230 4.817226 5.243735 13 H 7.599093 6.805269 6.351694 5.809205 6.301041 11 12 13 11 C 0.000000 12 C 1.198733 0.000000 13 H 2.262521 1.063791 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1384319 1.4980761 1.2358182 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.9669737066 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.50D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003018 0.014284 -0.000005 Rot= 0.999933 -0.007658 0.000871 -0.008629 Ang= -1.33 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) = -344.631127014 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0039 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 6 0.000436491 0.006157087 -0.000939145 2 8 -0.001824457 -0.011122259 0.003229687 3 6 0.003972684 0.008590091 -0.003286164 4 8 -0.003529985 -0.005129407 0.001413923 5 6 0.000225679 0.000025131 -0.000052880 6 1 0.000030682 -0.000000895 0.000040829 7 1 -0.000020160 -0.000046330 -0.000049327 8 1 -0.000022509 0.000017324 -0.000040726 9 1 0.000008933 0.000289436 0.000146073 10 1 0.000016681 -0.000141655 0.000107983 11 6 0.000952701 0.001236362 -0.000521101 12 6 -0.000195656 0.000179824 -0.000074012 13 1 -0.000051085 -0.000054709 0.000024860 ------------------------------------------------------------------- Cartesian Forces: Max 0.011122259 RMS 0.002867053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009067104 RMS 0.001711960 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00108 0.00263 0.01165 0.02425 0.04064 Eigenvalues --- 0.04566 0.04695 0.04850 0.05066 0.06421 Eigenvalues --- 0.08066 0.10311 0.13641 0.13906 0.14857 Eigenvalues --- 0.15502 0.16523 0.20754 0.23118 0.24436 Eigenvalues --- 0.28726 0.32092 0.33617 0.34273 0.34401 Eigenvalues --- 0.34649 0.34783 0.35265 0.38050 0.43609 Eigenvalues --- 0.90976 1.060461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.78816885D-04 EMin= 1.08424270D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04695499 RMS(Int)= 0.00074144 Iteration 2 RMS(Cart)= 0.00158702 RMS(Int)= 0.00005159 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00005159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005159 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74970 -0.00045 0.00000 -0.00052 -0.00052 2.74918 R2 2.85638 0.00010 0.00000 0.00018 0.00018 2.85656 R3 2.06399 -0.00013 0.00000 -0.00081 -0.00081 2.06317 R4 2.06052 -0.00011 0.00000 0.00028 0.00028 2.06080 R5 2.54788 -0.00134 0.00000 -0.00413 -0.00413 2.54375 R6 2.27690 0.00004 0.00000 0.00067 0.00067 2.27757 R7 2.73874 -0.00016 0.00000 0.00032 0.00032 2.73907 R8 2.06418 -0.00004 0.00000 -0.00007 -0.00007 2.06411 R9 2.06217 -0.00002 0.00000 -0.00009 -0.00009 2.06208 R10 2.06196 -0.00002 0.00000 -0.00008 -0.00008 2.06188 R11 2.26528 -0.00028 0.00000 -0.00028 -0.00028 2.26500 R12 2.01027 -0.00001 0.00000 -0.00004 -0.00004 2.01024 A1 1.87778 -0.00021 0.00000 -0.00148 -0.00148 1.87630 A2 1.87881 0.00000 0.00000 0.00305 0.00304 1.88185 A3 1.90279 0.00001 0.00000 -0.00072 -0.00072 1.90207 A4 1.95284 0.00024 0.00000 0.00322 0.00322 1.95605 A5 1.95526 0.00015 0.00000 0.00044 0.00044 1.95570 A6 1.89432 -0.00020 0.00000 -0.00440 -0.00440 1.88992 A7 2.02834 -0.00065 0.00000 -0.00405 -0.00405 2.02429 A8 2.18321 -0.00003 0.00000 -0.00027 -0.00047 2.18274 A9 1.94385 -0.00015 0.00000 -0.00103 -0.00123 1.94262 A10 2.15522 0.00027 0.00000 -0.00019 -0.00039 2.15483 A11 1.91135 -0.00007 0.00000 -0.00017 -0.00017 1.91118 A12 1.93497 0.00010 0.00000 0.00066 0.00066 1.93563 A13 1.93904 0.00006 0.00000 0.00012 0.00012 1.93916 A14 1.89020 -0.00002 0.00000 -0.00037 -0.00037 1.88983 A15 1.89256 -0.00001 0.00000 -0.00005 -0.00005 1.89252 A16 1.89456 -0.00006 0.00000 -0.00022 -0.00022 1.89434 A17 3.18838 0.00018 0.00000 0.00285 0.00285 3.19123 A18 3.14165 0.00005 0.00000 -0.00061 -0.00061 3.14104 A19 3.14954 0.00010 0.00000 -0.00097 -0.00097 3.14857 A20 3.13546 0.00008 0.00000 0.00171 0.00171 3.13717 D1 -3.12669 0.00006 0.00000 0.07424 0.07424 -3.05244 D2 -1.01923 0.00023 0.00000 0.07894 0.07894 -0.94029 D3 1.03244 -0.00000 0.00000 0.07502 0.07502 1.10745 D4 3.12726 0.00001 0.00000 0.00617 0.00617 3.13343 D5 -1.07122 0.00000 0.00000 0.00601 0.00601 -1.06521 D6 1.03708 0.00003 0.00000 0.00626 0.00626 1.04334 D7 1.06705 0.00000 0.00000 0.00153 0.00153 1.06858 D8 -3.13144 -0.00000 0.00000 0.00137 0.00137 -3.13007 D9 -1.02313 0.00003 0.00000 0.00162 0.00162 -1.02151 D10 -1.06488 -0.00003 0.00000 0.00459 0.00459 -1.06029 D11 1.01982 -0.00003 0.00000 0.00443 0.00443 1.02425 D12 3.12813 -0.00000 0.00000 0.00468 0.00468 3.13281 D13 -0.52360 0.00907 0.00000 0.00000 0.00000 -0.52360 D14 2.66243 0.00680 0.00000 0.03659 0.03657 2.69900 D15 -3.09198 -0.00252 0.00000 0.04087 0.04087 -3.05111 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.143907 0.001800 NO RMS Displacement 0.046698 0.001200 NO Predicted change in Energy=-9.116134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020156 0.225761 0.728281 2 8 0 0.357534 0.226168 1.195637 3 6 0 0.531799 0.411214 2.517516 4 8 0 -0.200627 1.050836 3.229575 5 6 0 -1.001059 -0.120598 -0.743008 6 1 0 -2.023545 -0.138208 -1.126785 7 1 0 -0.435351 0.620411 -1.310113 8 1 0 -0.552944 -1.101316 -0.909982 9 1 0 -1.572157 -0.510396 1.315954 10 1 0 -1.457353 1.207757 0.912119 11 6 0 1.780287 -0.169341 2.970450 12 6 0 2.793850 -0.642325 3.401244 13 1 0 3.694710 -1.059963 3.782872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454803 0.000000 3 C 2.375778 1.346096 0.000000 4 O 2.758415 2.264625 1.205236 0.000000 5 C 1.511628 2.392565 3.641908 4.218337 0.000000 6 H 2.140218 3.346036 4.484705 4.869778 1.092279 7 H 2.157034 2.657608 3.953465 4.566085 1.091205 8 H 2.159473 2.650437 3.900276 4.678870 1.091098 9 H 1.091784 2.068987 2.592248 2.824976 2.171962 10 H 1.090529 2.082718 2.677407 2.640944 2.170755 11 C 3.609143 2.308812 1.449453 2.340940 4.639831 12 C 4.737610 3.399208 2.647224 3.444294 5.643435 13 H 5.763122 4.414143 3.710727 4.464893 6.589100 6 7 8 9 10 6 H 0.000000 7 H 1.769597 0.000000 8 H 1.771228 1.771519 0.000000 9 H 2.511822 3.076894 2.518486 0.000000 10 H 2.507853 2.515507 3.077308 1.768703 0.000000 11 C 5.590836 4.884258 4.622801 3.754005 4.076203 12 C 6.630572 5.849712 5.477077 4.840233 5.262250 13 H 7.592945 6.769015 6.329861 5.841883 6.318823 11 12 13 11 C 0.000000 12 C 1.198586 0.000000 13 H 2.262356 1.063772 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1138650 1.5037799 1.2367268 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.1024573901 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.39D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001648 0.037669 0.003887 Rot= 0.999904 -0.010277 0.001022 -0.009228 Ang= -1.59 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) = -344.631215074 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0039 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 6 0.000291342 0.006119964 -0.001067521 2 8 -0.003054987 -0.012702908 0.002281125 3 6 0.007201592 0.013453326 -0.002903893 4 8 -0.004468436 -0.006966663 0.001595746 5 6 -0.000049111 0.000019045 -0.000023928 6 1 -0.000000047 0.000000062 -0.000002299 7 1 0.000008677 0.000001127 -0.000008757 8 1 0.000001124 0.000003171 -0.000002390 9 1 0.000025284 0.000019015 -0.000005592 10 1 0.000079751 0.000025996 0.000006417 11 6 -0.000045749 0.000034475 0.000138929 12 6 0.000002537 -0.000021240 -0.000003717 13 1 0.000008021 0.000014633 -0.000004120 ------------------------------------------------------------------- Cartesian Forces: Max 0.013453326 RMS 0.003675801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010103855 RMS 0.001838797 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 56 out of 61 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= -8.81D-05 DEPred=-9.12D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 7.7545D-01 4.3114D-01 Trust test= 9.66D-01 RLast= 1.44D-01 DXMaxT set to 4.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00264 0.01165 0.02420 0.04065 Eigenvalues --- 0.04561 0.04654 0.04767 0.05071 0.06438 Eigenvalues --- 0.08070 0.10304 0.13643 0.13905 0.14856 Eigenvalues --- 0.15610 0.16523 0.20734 0.23132 0.24459 Eigenvalues --- 0.28736 0.32087 0.33617 0.34272 0.34402 Eigenvalues --- 0.34650 0.34786 0.35270 0.38050 0.43938 Eigenvalues --- 0.90968 1.060481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22849051D-06 EMin= 1.13701909D-03 Quartic linear search produced a step of -0.01885. Iteration 1 RMS(Cart)= 0.00252490 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74918 0.00002 0.00001 -0.00017 -0.00016 2.74902 R2 2.85656 0.00003 -0.00000 0.00005 0.00004 2.85661 R3 2.06317 -0.00003 0.00002 -0.00012 -0.00011 2.06307 R4 2.06080 -0.00001 -0.00001 -0.00001 -0.00002 2.06078 R5 2.54375 0.00009 0.00008 -0.00036 -0.00028 2.54347 R6 2.27757 -0.00004 -0.00001 0.00010 0.00008 2.27765 R7 2.73907 -0.00000 -0.00001 -0.00000 -0.00001 2.73906 R8 2.06411 0.00000 0.00000 0.00001 0.00001 2.06412 R9 2.06208 0.00001 0.00000 -0.00000 -0.00000 2.06208 R10 2.06188 -0.00000 0.00000 0.00002 0.00002 2.06189 R11 2.26500 0.00001 0.00001 -0.00000 0.00000 2.26500 R12 2.01024 -0.00000 0.00000 -0.00001 -0.00001 2.01023 A1 1.87630 0.00013 0.00003 0.00042 0.00045 1.87675 A2 1.88185 -0.00003 -0.00006 -0.00005 -0.00011 1.88174 A3 1.90207 -0.00010 0.00001 -0.00080 -0.00078 1.90128 A4 1.95605 -0.00001 -0.00006 0.00027 0.00021 1.95627 A5 1.95570 -0.00002 -0.00001 -0.00016 -0.00017 1.95553 A6 1.88992 0.00003 0.00008 0.00028 0.00036 1.89028 A7 2.02429 0.00036 0.00008 0.00199 0.00207 2.02636 A8 2.18274 0.00005 0.00001 0.00004 0.00005 2.18279 A9 1.94262 0.00007 0.00002 0.00081 0.00083 1.94345 A10 2.15483 0.00021 0.00001 -0.00090 -0.00089 2.15394 A11 1.91118 0.00000 0.00000 -0.00009 -0.00009 1.91109 A12 1.93563 0.00001 -0.00001 0.00009 0.00008 1.93570 A13 1.93916 0.00000 -0.00000 0.00006 0.00005 1.93921 A14 1.88983 -0.00000 0.00001 0.00006 0.00007 1.88989 A15 1.89252 -0.00000 0.00000 -0.00013 -0.00012 1.89239 A16 1.89434 -0.00001 0.00000 0.00001 0.00001 1.89435 A17 3.19123 -0.00003 -0.00005 -0.00009 -0.00015 3.19108 A18 3.14104 -0.00001 0.00001 0.00008 0.00009 3.14113 A19 3.14857 -0.00002 0.00002 -0.00080 -0.00078 3.14779 A20 3.13717 -0.00002 -0.00003 -0.00080 -0.00083 3.13634 D1 -3.05244 -0.00002 -0.00140 -0.00365 -0.00505 -3.05750 D2 -0.94029 0.00003 -0.00149 -0.00312 -0.00461 -0.94490 D3 1.10745 -0.00002 -0.00141 -0.00325 -0.00466 1.10279 D4 3.13343 0.00003 -0.00012 0.00034 0.00023 3.13366 D5 -1.06521 0.00003 -0.00011 0.00041 0.00030 -1.06491 D6 1.04334 0.00003 -0.00012 0.00052 0.00040 1.04375 D7 1.06858 -0.00001 -0.00003 -0.00001 -0.00004 1.06853 D8 -3.13007 -0.00000 -0.00003 0.00005 0.00003 -3.13004 D9 -1.02151 -0.00001 -0.00003 0.00017 0.00013 -1.02138 D10 -1.06029 -0.00002 -0.00009 -0.00046 -0.00055 -1.06084 D11 1.02425 -0.00002 -0.00008 -0.00039 -0.00048 1.02378 D12 3.13281 -0.00002 -0.00009 -0.00028 -0.00037 3.13244 D13 -0.52360 0.01010 -0.00000 0.00000 -0.00000 -0.52360 D14 2.69900 0.00560 -0.00069 0.00081 0.00012 2.69912 D15 -3.05111 -0.00502 -0.00077 0.00083 0.00006 -3.05105 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.007731 0.001800 NO RMS Displacement 0.002526 0.001200 NO Predicted change in Energy=-6.472308D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020951 0.223725 0.728204 2 8 0 0.356384 0.223280 1.196346 3 6 0 0.532917 0.411804 2.517280 4 8 0 -0.197219 1.054927 3.228612 5 6 0 -1.001663 -0.119979 -0.743728 6 1 0 -2.024114 -0.136526 -1.127661 7 1 0 -0.435543 0.621785 -1.309432 8 1 0 -0.554012 -1.100623 -0.912429 9 1 0 -1.573285 -0.513128 1.314585 10 1 0 -1.457376 1.205778 0.913504 11 6 0 1.780773 -0.169343 2.971177 12 6 0 2.794116 -0.642277 3.402551 13 1 0 3.694959 -1.059423 3.784749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454719 0.000000 3 C 2.377114 1.345946 0.000000 4 O 2.760701 2.264557 1.205280 0.000000 5 C 1.511651 2.392908 3.643063 4.219837 0.000000 6 H 2.140176 3.346228 4.486053 4.871778 1.092283 7 H 2.157108 2.657984 3.952940 4.564894 1.091204 8 H 2.159539 2.651127 3.902788 4.682085 1.091107 9 H 1.091728 2.068792 2.595778 2.831229 2.172089 10 H 1.090519 2.082073 2.676520 2.640167 2.170650 11 C 3.610414 2.309342 1.449448 2.340419 4.641649 12 C 4.738863 3.399862 2.647227 3.443666 5.645561 13 H 5.764437 4.414888 3.710727 4.464170 6.591504 6 7 8 9 10 6 H 0.000000 7 H 1.769642 0.000000 8 H 1.771160 1.771535 0.000000 9 H 2.511901 3.077004 2.518663 0.000000 10 H 2.507852 2.515280 3.077269 1.768881 0.000000 11 C 5.592738 4.884829 4.626111 3.756620 4.075609 12 C 6.632793 5.850755 5.480793 4.842569 5.261734 13 H 7.595479 6.770390 6.333951 5.844189 6.318365 11 12 13 11 C 0.000000 12 C 1.198588 0.000000 13 H 2.262354 1.063769 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1181792 1.5026123 1.2360735 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.0736964094 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.39D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000312 -0.002799 0.000547 Rot= 1.000000 0.000537 -0.000107 0.000476 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) = -344.631215531 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0039 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 6 0.000327876 0.006298596 -0.000904406 2 8 -0.002755277 -0.012831984 0.002111875 3 6 0.006981398 0.013473833 -0.002806884 4 8 -0.004530716 -0.006921164 0.001580949 5 6 -0.000013132 -0.000028243 0.000011336 6 1 0.000002561 0.000008525 0.000005180 7 1 0.000004819 0.000003474 0.000001224 8 1 0.000007207 0.000007273 -0.000001300 9 1 -0.000004798 -0.000011120 0.000004296 10 1 -0.000002103 0.000005132 0.000002744 11 6 -0.000021852 -0.000006387 -0.000003219 12 6 0.000003245 0.000000924 -0.000003500 13 1 0.000000771 0.000001142 0.000001705 ------------------------------------------------------------------- Cartesian Forces: Max 0.013473833 RMS 0.003673897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010097154 RMS 0.001836098 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 56 out of 61 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= -4.58D-07 DEPred=-6.47D-07 R= 7.07D-01 Trust test= 7.07D-01 RLast= 8.82D-03 DXMaxT set to 4.61D-01 ITU= 0 1 0 Eigenvalues --- 0.00120 0.00264 0.01166 0.02389 0.04063 Eigenvalues --- 0.04566 0.04674 0.04810 0.05081 0.06364 Eigenvalues --- 0.08072 0.10305 0.13652 0.13908 0.14741 Eigenvalues --- 0.16514 0.19687 0.20229 0.23166 0.24240 Eigenvalues --- 0.28785 0.32741 0.33620 0.34279 0.34385 Eigenvalues --- 0.34696 0.34766 0.35358 0.38050 0.43847 Eigenvalues --- 0.90897 1.060441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.88369185D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60209 0.39791 Iteration 1 RMS(Cart)= 0.00096737 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74902 -0.00002 0.00006 -0.00004 0.00003 2.74905 R2 2.85661 -0.00001 -0.00002 -0.00001 -0.00003 2.85657 R3 2.06307 0.00001 0.00004 -0.00002 0.00002 2.06309 R4 2.06078 0.00001 0.00001 0.00001 0.00002 2.06080 R5 2.54347 0.00003 0.00011 0.00005 0.00016 2.54363 R6 2.27765 -0.00002 -0.00003 -0.00000 -0.00003 2.27762 R7 2.73906 -0.00001 0.00000 -0.00007 -0.00006 2.73900 R8 2.06412 -0.00000 -0.00000 -0.00001 -0.00001 2.06410 R9 2.06208 0.00000 0.00000 0.00002 0.00002 2.06210 R10 2.06189 -0.00000 -0.00001 -0.00001 -0.00001 2.06188 R11 2.26500 0.00000 -0.00000 0.00000 0.00000 2.26500 R12 2.01023 0.00000 0.00000 0.00000 0.00000 2.01023 A1 1.87675 -0.00000 -0.00018 0.00019 0.00002 1.87677 A2 1.88174 0.00000 0.00004 -0.00001 0.00004 1.88178 A3 1.90128 0.00000 0.00031 -0.00033 -0.00002 1.90127 A4 1.95627 -0.00001 -0.00009 0.00007 -0.00001 1.95625 A5 1.95553 0.00001 0.00007 -0.00006 0.00000 1.95554 A6 1.89028 0.00000 -0.00014 0.00012 -0.00003 1.89025 A7 2.02636 -0.00015 -0.00082 0.00016 -0.00066 2.02570 A8 2.18279 0.00007 -0.00002 -0.00003 -0.00005 2.18273 A9 1.94345 -0.00011 -0.00033 0.00034 0.00001 1.94346 A10 2.15394 0.00038 0.00035 -0.00030 0.00006 2.15400 A11 1.91109 -0.00001 0.00004 -0.00005 -0.00002 1.91107 A12 1.93570 -0.00001 -0.00003 -0.00003 -0.00006 1.93564 A13 1.93921 0.00000 -0.00002 0.00007 0.00004 1.93926 A14 1.88989 0.00000 -0.00003 0.00000 -0.00002 1.88987 A15 1.89239 0.00001 0.00005 0.00006 0.00011 1.89251 A16 1.89435 -0.00000 -0.00001 -0.00005 -0.00005 1.89430 A17 3.19108 -0.00000 0.00006 -0.00015 -0.00009 3.19099 A18 3.14113 0.00000 -0.00003 0.00011 0.00007 3.14120 A19 3.14779 -0.00001 0.00031 -0.00054 -0.00023 3.14756 A20 3.13634 -0.00000 0.00033 -0.00036 -0.00003 3.13631 D1 -3.05750 0.00001 0.00201 0.00005 0.00206 -3.05544 D2 -0.94490 -0.00000 0.00183 0.00024 0.00207 -0.94283 D3 1.10279 0.00000 0.00186 0.00020 0.00205 1.10484 D4 3.13366 0.00000 -0.00009 0.00036 0.00027 3.13393 D5 -1.06491 -0.00000 -0.00012 0.00031 0.00020 -1.06472 D6 1.04375 -0.00001 -0.00016 0.00028 0.00011 1.04386 D7 1.06853 0.00001 0.00002 0.00020 0.00022 1.06876 D8 -3.13004 0.00000 -0.00001 0.00016 0.00015 -3.12989 D9 -1.02138 -0.00000 -0.00005 0.00012 0.00006 -1.02131 D10 -1.06084 0.00000 0.00022 0.00005 0.00026 -1.06057 D11 1.02378 0.00000 0.00019 -0.00000 0.00019 1.02397 D12 3.13244 -0.00000 0.00015 -0.00004 0.00011 3.13255 D13 -0.52360 0.01010 0.00000 0.00000 0.00000 -0.52360 D14 2.69912 0.00558 -0.00005 -0.00016 -0.00022 2.69890 D15 -3.05105 -0.00501 -0.00002 -0.00022 -0.00024 -3.05129 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003642 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-6.882500D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020617 0.224442 0.728111 2 8 0 0.356823 0.224366 1.195986 3 6 0 0.532609 0.411367 2.517324 4 8 0 -0.198400 1.053000 3.229075 5 6 0 -1.001629 -0.120209 -0.743586 6 1 0 -2.024140 -0.136772 -1.127336 7 1 0 -0.435477 0.621150 -1.309811 8 1 0 -0.554084 -1.100980 -0.911786 9 1 0 -1.572846 -0.512047 1.315074 10 1 0 -1.457043 1.206606 0.912876 11 6 0 1.780557 -0.169583 2.971117 12 6 0 2.794109 -0.642239 3.402305 13 1 0 3.695124 -1.059102 3.784411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454733 0.000000 3 C 2.376707 1.346033 0.000000 4 O 2.759958 2.264588 1.205262 0.000000 5 C 1.511634 2.392919 3.642801 4.219435 0.000000 6 H 2.140145 3.346227 4.485641 4.871058 1.092277 7 H 2.157057 2.657856 3.953248 4.565544 1.091215 8 H 2.159551 2.651225 3.902165 4.681118 1.091101 9 H 1.091741 2.068842 2.594425 2.828758 2.172075 10 H 1.090528 2.082080 2.676822 2.640560 2.170646 11 C 3.610111 2.309395 1.449415 2.340411 4.641338 12 C 4.738627 3.399884 2.647198 3.443683 5.645224 13 H 5.764257 4.414916 3.710699 4.464180 6.591188 6 7 8 9 10 6 H 0.000000 7 H 1.769631 0.000000 8 H 1.771221 1.771504 0.000000 9 H 2.511945 3.076974 2.518655 0.000000 10 H 2.507734 2.515292 3.077284 1.768881 0.000000 11 C 5.592327 4.884917 4.625471 3.755671 4.075819 12 C 6.632396 5.850677 5.480166 4.841877 5.261918 13 H 7.595126 6.770245 6.333386 5.843663 6.318542 11 12 13 11 C 0.000000 12 C 1.198589 0.000000 13 H 2.262357 1.063770 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1180233 1.5028142 1.2362173 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.0808807510 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.39D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000195 0.001044 -0.000197 Rot= 1.000000 -0.000231 0.000046 -0.000198 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) = -344.631215598 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0039 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 6 0.000314806 0.006277621 -0.000930272 2 8 -0.002792997 -0.012814675 0.002185047 3 6 0.007005241 0.013448667 -0.002834184 4 8 -0.004528371 -0.006913081 0.001580291 5 6 -0.000000198 -0.000002755 0.000000455 6 1 0.000000680 0.000000816 0.000000758 7 1 0.000000594 0.000000272 -0.000000837 8 1 0.000001136 0.000001196 0.000000159 9 1 -0.000001172 0.000000619 -0.000000634 10 1 -0.000001343 -0.000000680 0.000000078 11 6 0.000001359 0.000002285 -0.000000591 12 6 0.000000823 0.000000880 -0.000000476 13 1 -0.000000559 -0.000001163 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.013448667 RMS 0.003672249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010095707 RMS 0.001835703 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 56 out of 61 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= -6.66D-08 DEPred=-6.88D-08 R= 9.68D-01 Trust test= 9.68D-01 RLast= 3.71D-03 DXMaxT set to 4.61D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00122 0.00264 0.01166 0.02422 0.04051 Eigenvalues --- 0.04563 0.04722 0.04854 0.05062 0.06374 Eigenvalues --- 0.08063 0.10303 0.13662 0.13907 0.14737 Eigenvalues --- 0.16514 0.19489 0.20760 0.23125 0.24290 Eigenvalues --- 0.28845 0.32642 0.33624 0.34277 0.34364 Eigenvalues --- 0.34684 0.34765 0.35340 0.38050 0.43912 Eigenvalues --- 0.90869 1.060431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.58836403D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82836 0.12870 0.04294 Iteration 1 RMS(Cart)= 0.00007789 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74905 0.00000 0.00000 0.00000 0.00000 2.74905 R2 2.85657 -0.00000 0.00000 -0.00000 -0.00000 2.85657 R3 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R4 2.06080 -0.00000 -0.00000 0.00000 -0.00000 2.06080 R5 2.54363 -0.00000 -0.00002 0.00002 0.00000 2.54364 R6 2.27762 -0.00000 0.00000 -0.00000 -0.00000 2.27761 R7 2.73900 0.00000 0.00001 -0.00001 0.00000 2.73900 R8 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R9 2.06210 0.00000 -0.00000 0.00001 0.00000 2.06210 R10 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R11 2.26500 0.00000 -0.00000 0.00000 0.00000 2.26500 R12 2.01023 0.00000 -0.00000 0.00000 0.00000 2.01023 A1 1.87677 -0.00000 -0.00002 0.00001 -0.00002 1.87675 A2 1.88178 0.00000 -0.00000 0.00001 0.00000 1.88179 A3 1.90127 0.00000 0.00004 -0.00002 0.00001 1.90128 A4 1.95625 0.00000 -0.00001 0.00000 -0.00000 1.95625 A5 1.95554 0.00000 0.00001 0.00000 0.00001 1.95554 A6 1.89025 -0.00000 -0.00001 0.00001 -0.00001 1.89024 A7 2.02570 0.00000 0.00003 -0.00001 0.00001 2.02571 A8 2.18273 0.00007 0.00001 -0.00000 0.00001 2.18274 A9 1.94346 -0.00011 -0.00004 0.00002 -0.00002 1.94344 A10 2.15400 0.00037 0.00003 -0.00001 0.00001 2.15401 A11 1.91107 -0.00000 0.00001 -0.00001 -0.00000 1.91107 A12 1.93564 0.00000 0.00001 -0.00001 0.00000 1.93564 A13 1.93926 -0.00000 -0.00001 0.00001 -0.00000 1.93925 A14 1.88987 0.00000 0.00000 -0.00000 -0.00000 1.88987 A15 1.89251 0.00000 -0.00001 0.00003 0.00001 1.89252 A16 1.89430 -0.00000 0.00001 -0.00002 -0.00001 1.89429 A17 3.19099 -0.00000 0.00002 -0.00005 -0.00003 3.19096 A18 3.14120 -0.00000 -0.00002 0.00002 0.00001 3.14120 A19 3.14756 0.00000 0.00007 0.00001 0.00008 3.14764 A20 3.13631 0.00000 0.00004 0.00002 0.00006 3.13637 D1 -3.05544 -0.00000 -0.00014 -0.00001 -0.00014 -3.05558 D2 -0.94283 -0.00000 -0.00016 0.00000 -0.00015 -0.94298 D3 1.10484 0.00000 -0.00015 0.00000 -0.00015 1.10469 D4 3.13393 0.00000 -0.00006 0.00000 -0.00005 3.13388 D5 -1.06472 -0.00000 -0.00005 -0.00001 -0.00005 -1.06477 D6 1.04386 -0.00000 -0.00004 -0.00003 -0.00006 1.04380 D7 1.06876 0.00000 -0.00004 -0.00001 -0.00004 1.06871 D8 -3.12989 -0.00000 -0.00003 -0.00002 -0.00005 -3.12994 D9 -1.02131 -0.00000 -0.00002 -0.00004 -0.00006 -1.02137 D10 -1.06057 0.00000 -0.00002 -0.00002 -0.00004 -1.06061 D11 1.02397 0.00000 -0.00001 -0.00003 -0.00004 1.02392 D12 3.13255 -0.00000 -0.00000 -0.00005 -0.00005 3.13249 D13 -0.52360 0.01010 -0.00000 0.00000 -0.00000 -0.52360 D14 2.69890 0.00559 0.00003 -0.00000 0.00003 2.69893 D15 -3.05129 -0.00500 0.00004 -0.00001 0.00003 -3.05126 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-3.012260D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4547 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5116 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.346 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2053 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4494 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1986 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5309 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.8181 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.9346 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.085 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.0441 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.3033 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0638 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0613 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 111.3523 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.415 -DE/DX = 0.0004 ! ! A11 A(1,5,6) 109.4964 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.904 -DE/DX = 0.0 ! ! A13 A(1,5,8) 111.1112 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.2816 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4326 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5353 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.8304 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 179.9775 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.342 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.6972 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -175.0637 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -54.0199 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 63.3028 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.561 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -61.0038 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.809 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.2352 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.3296 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.5168 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.7663 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.6689 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.4817 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -30.0 -DE/DX = 0.0101 ! ! D14 D(1,2,3,11) 154.6358 -DE/DX = 0.0056 ! ! D15 D(2,3,4,11) -174.8261 -DE/DX = -0.005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02655803 RMS(Int)= 0.00912879 Iteration 2 RMS(Cart)= 0.00048430 RMS(Int)= 0.00912287 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00912287 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00912287 Iteration 1 RMS(Cart)= 0.00948895 RMS(Int)= 0.00325632 Iteration 2 RMS(Cart)= 0.00338877 RMS(Int)= 0.00361081 Iteration 3 RMS(Cart)= 0.00121005 RMS(Int)= 0.00388408 Iteration 4 RMS(Cart)= 0.00043207 RMS(Int)= 0.00399595 Iteration 5 RMS(Cart)= 0.00015428 RMS(Int)= 0.00403752 Iteration 6 RMS(Cart)= 0.00005509 RMS(Int)= 0.00405256 Iteration 7 RMS(Cart)= 0.00001967 RMS(Int)= 0.00405795 Iteration 8 RMS(Cart)= 0.00000702 RMS(Int)= 0.00405988 Iteration 9 RMS(Cart)= 0.00000251 RMS(Int)= 0.00406057 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.00406082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019931 0.238496 0.723754 2 8 0 0.353724 0.192547 1.200563 3 6 0 0.528126 0.386006 2.521157 4 8 0 -0.237194 0.975346 3.242169 5 6 0 -1.004478 -0.120934 -0.744450 6 1 0 -2.024562 -0.103843 -1.134674 7 1 0 -0.408054 0.593724 -1.314007 8 1 0 -0.592080 -1.119037 -0.900395 9 1 0 -1.602431 -0.471580 1.314079 10 1 0 -1.421220 1.237764 0.896329 11 6 0 1.788662 -0.168680 2.973077 12 6 0 2.812275 -0.620662 3.402703 13 1 0 3.722149 -1.019146 3.783455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454780 0.000000 3 C 2.376741 1.346035 0.000000 4 O 2.738255 2.264976 1.205361 0.000000 5 C 1.511639 2.392919 3.642809 4.205198 0.000000 6 H 2.140148 3.346255 4.485674 4.849339 1.092308 7 H 2.157093 2.657877 3.953235 4.575322 1.091262 8 H 2.159586 2.651193 3.902184 4.655451 1.091146 9 H 1.091786 2.068934 2.594564 2.770378 2.172106 10 H 1.090574 2.082177 2.676847 2.640785 2.170689 11 C 3.621248 2.308969 1.449434 2.342072 4.650153 12 C 4.754021 3.399294 2.647232 3.445616 5.658287 13 H 5.781933 4.414274 3.710745 4.466250 6.606793 6 7 8 9 10 6 H 0.000000 7 H 1.769706 0.000000 8 H 1.771302 1.771578 0.000000 9 H 2.511935 3.077051 2.518711 0.000000 10 H 2.507769 2.515329 3.077369 1.768956 0.000000 11 C 5.605221 4.877080 4.644879 3.787286 4.073612 12 C 6.652058 5.838887 5.509506 4.886123 5.259100 13 H 7.619085 6.756037 6.368752 5.894811 6.315329 11 12 13 11 C 0.000000 12 C 1.198602 0.000000 13 H 2.262383 1.063782 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1884347 1.4989912 1.2338442 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.1294212373 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.31D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003392 0.014211 -0.000347 Rot= 0.999933 -0.007671 0.000929 -0.008591 Ang= -1.32 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) = -344.632684317 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0039 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 6 0.000626109 0.005191134 -0.000560936 2 8 -0.001823503 -0.009798437 0.002408543 3 6 0.003126221 0.007694230 -0.002439024 4 8 -0.002754463 -0.004673728 0.000908693 5 6 0.000203070 0.000079942 -0.000074344 6 1 0.000028831 -0.000009077 0.000037382 7 1 -0.000018330 -0.000049706 -0.000054681 8 1 -0.000025970 0.000020168 -0.000017312 9 1 -0.000003473 0.000278660 0.000091607 10 1 0.000053342 -0.000050628 0.000149063 11 6 0.000808913 0.001212068 -0.000404433 12 6 -0.000176055 0.000159095 -0.000063511 13 1 -0.000044692 -0.000053722 0.000018953 ------------------------------------------------------------------- Cartesian Forces: Max 0.009798437 RMS 0.002483272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007905203 RMS 0.001500538 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00122 0.00264 0.01166 0.02422 0.04051 Eigenvalues --- 0.04563 0.04721 0.04852 0.05062 0.06374 Eigenvalues --- 0.08061 0.10303 0.13662 0.13907 0.14735 Eigenvalues --- 0.16514 0.19494 0.20769 0.23134 0.24292 Eigenvalues --- 0.28844 0.32647 0.33624 0.34277 0.34364 Eigenvalues --- 0.34684 0.34765 0.35341 0.38050 0.43929 Eigenvalues --- 0.90869 1.060431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.38743498D-04 EMin= 1.21802005D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02585315 RMS(Int)= 0.00023436 Iteration 2 RMS(Cart)= 0.00052305 RMS(Int)= 0.00004507 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004507 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74914 -0.00050 0.00000 -0.00100 -0.00100 2.74814 R2 2.85658 0.00010 0.00000 0.00030 0.00030 2.85689 R3 2.06318 -0.00013 0.00000 -0.00069 -0.00069 2.06248 R4 2.06089 -0.00004 0.00000 0.00025 0.00025 2.06114 R5 2.54364 -0.00119 0.00000 -0.00335 -0.00335 2.54029 R6 2.27780 0.00001 0.00000 0.00056 0.00056 2.27836 R7 2.73903 -0.00013 0.00000 0.00018 0.00018 2.73921 R8 2.06416 -0.00004 0.00000 -0.00004 -0.00004 2.06412 R9 2.06219 -0.00001 0.00000 -0.00012 -0.00012 2.06207 R10 2.06197 -0.00003 0.00000 -0.00004 -0.00004 2.06192 R11 2.26503 -0.00024 0.00000 -0.00026 -0.00026 2.26477 R12 2.01026 -0.00001 0.00000 -0.00004 -0.00004 2.01022 A1 1.87672 -0.00015 0.00000 0.00002 0.00002 1.87674 A2 1.88181 0.00003 0.00000 0.00204 0.00204 1.88384 A3 1.90130 -0.00007 0.00000 -0.00217 -0.00217 1.89913 A4 1.95624 0.00021 0.00000 0.00253 0.00253 1.95877 A5 1.95554 0.00015 0.00000 0.00026 0.00026 1.95580 A6 1.89025 -0.00017 0.00000 -0.00269 -0.00269 1.88757 A7 2.02568 -0.00069 0.00000 -0.00228 -0.00228 2.02340 A8 2.18324 -0.00017 0.00000 -0.00048 -0.00065 2.18259 A9 1.94290 -0.00005 0.00000 -0.00056 -0.00074 1.94216 A10 2.15650 0.00028 0.00000 -0.00004 -0.00021 2.15629 A11 1.91104 -0.00006 0.00000 -0.00012 -0.00012 1.91091 A12 1.93563 0.00012 0.00000 0.00083 0.00083 1.93646 A13 1.93925 0.00002 0.00000 -0.00013 -0.00013 1.93912 A14 1.88989 -0.00002 0.00000 -0.00007 -0.00007 1.88982 A15 1.89253 -0.00001 0.00000 -0.00045 -0.00045 1.89208 A16 1.89430 -0.00005 0.00000 -0.00008 -0.00008 1.89422 A17 3.19096 0.00015 0.00000 0.00226 0.00226 3.19322 A18 3.14120 0.00004 0.00000 -0.00061 -0.00061 3.14059 A19 3.14764 0.00008 0.00000 -0.00348 -0.00348 3.14416 A20 3.13637 0.00008 0.00000 0.00070 0.00070 3.13707 D1 -3.05558 -0.00000 0.00000 0.02719 0.02719 -3.02839 D2 -0.94299 0.00018 0.00000 0.03136 0.03136 -0.91163 D3 1.10471 -0.00005 0.00000 0.02813 0.02813 1.13283 D4 3.13388 0.00004 0.00000 0.00356 0.00356 3.13744 D5 -1.06477 0.00005 0.00000 0.00391 0.00391 -1.06086 D6 1.04380 0.00008 0.00000 0.00429 0.00429 1.04809 D7 1.06871 -0.00002 0.00000 -0.00041 -0.00041 1.06830 D8 -3.12994 -0.00002 0.00000 -0.00006 -0.00006 -3.13000 D9 -1.02136 0.00001 0.00000 0.00032 0.00032 -1.02105 D10 -1.06061 -0.00006 0.00000 0.00106 0.00106 -1.05956 D11 1.02392 -0.00005 0.00000 0.00141 0.00141 1.02533 D12 3.13249 -0.00002 0.00000 0.00178 0.00178 3.13428 D13 -0.41888 0.00791 0.00000 0.00000 0.00000 -0.41888 D14 2.75703 0.00603 0.00000 0.03417 0.03416 2.79119 D15 -3.10323 -0.00209 0.00000 0.03822 0.03821 -3.06501 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.073085 0.001800 NO RMS Displacement 0.025818 0.001200 NO Predicted change in Energy=-6.969486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019927 0.249517 0.721157 2 8 0 0.349814 0.184621 1.205355 3 6 0 0.514140 0.353827 2.528763 4 8 0 -0.253631 0.936671 3.252939 5 6 0 -1.003011 -0.122266 -0.744117 6 1 0 -2.020231 -0.087814 -1.140557 7 1 0 -0.388841 0.574816 -1.316468 8 1 0 -0.610601 -1.129990 -0.889231 9 1 0 -1.619689 -0.441887 1.315667 10 1 0 -1.402980 1.257755 0.883552 11 6 0 1.787476 -0.177661 2.972914 12 6 0 2.821598 -0.608641 3.398547 13 1 0 3.740870 -0.988948 3.775240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454252 0.000000 3 C 2.373116 1.344262 0.000000 4 O 2.733004 2.263256 1.205658 0.000000 5 C 1.511799 2.392646 3.638702 4.202306 0.000000 6 H 2.140183 3.345839 4.481294 4.844921 1.092286 7 H 2.157778 2.656587 3.956010 4.585707 1.091199 8 H 2.159615 2.652902 3.892228 4.642854 1.091124 9 H 1.091419 2.069691 2.580308 2.742181 2.173743 10 H 1.090709 2.080255 2.683124 2.652941 2.171115 11 C 3.624141 2.307029 1.449528 2.342278 4.648247 12 C 4.760479 3.398392 2.647117 3.444739 5.659139 13 H 5.790199 4.413709 3.710597 4.465069 6.609094 6 7 8 9 10 6 H 0.000000 7 H 1.769593 0.000000 8 H 1.770976 1.771460 0.000000 9 H 2.513730 3.078442 2.520580 0.000000 10 H 2.507703 2.516937 3.077653 1.767050 0.000000 11 C 5.606010 4.868406 4.644767 3.798033 4.074906 12 C 6.657179 5.825706 5.516958 4.908281 5.258868 13 H 7.626755 6.739834 6.380633 5.923206 6.314168 11 12 13 11 C 0.000000 12 C 1.198464 0.000000 13 H 2.262225 1.063763 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2091750 1.4993074 1.2336180 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.2222733696 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000359 0.010476 0.001285 Rot= 0.999979 -0.004731 0.000531 -0.004486 Ang= -0.75 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) = -344.632752538 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0039 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 6 0.000502467 0.005430950 -0.000807089 2 8 -0.002690585 -0.011168435 0.001677294 3 6 0.005664909 0.012021453 -0.002283477 4 8 -0.003482522 -0.006261617 0.001276831 5 6 0.000003602 -0.000043404 0.000034898 6 1 0.000012724 0.000011848 0.000014738 7 1 0.000008033 0.000004318 -0.000003096 8 1 0.000010100 0.000003958 -0.000012813 9 1 -0.000008409 -0.000008219 -0.000008211 10 1 0.000009553 -0.000006797 0.000020754 11 6 -0.000051878 0.000023428 0.000093538 12 6 0.000023272 -0.000004026 -0.000004139 13 1 -0.000001267 -0.000003457 0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.012021453 RMS 0.003202522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008713727 RMS 0.001585425 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 57 out of 61 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= -6.82D-05 DEPred=-6.97D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 7.7545D-01 2.1748D-01 Trust test= 9.79D-01 RLast= 7.25D-02 DXMaxT set to 4.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00264 0.01165 0.02424 0.04057 Eigenvalues --- 0.04562 0.04727 0.04876 0.05056 0.06369 Eigenvalues --- 0.08065 0.10302 0.13662 0.13910 0.14736 Eigenvalues --- 0.16518 0.19491 0.20786 0.23123 0.24290 Eigenvalues --- 0.28855 0.32657 0.33628 0.34277 0.34368 Eigenvalues --- 0.34684 0.34776 0.35332 0.38050 0.44091 Eigenvalues --- 0.90860 1.060501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.30407401D-07 EMin= 1.22903325D-03 Quartic linear search produced a step of -0.01784. Iteration 1 RMS(Cart)= 0.00108865 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74814 -0.00001 0.00002 -0.00008 -0.00006 2.74807 R2 2.85689 -0.00003 -0.00001 -0.00009 -0.00010 2.85679 R3 2.06248 0.00001 0.00001 0.00003 0.00004 2.06252 R4 2.06114 -0.00001 -0.00000 -0.00003 -0.00004 2.06110 R5 2.54029 0.00009 0.00006 0.00004 0.00010 2.54039 R6 2.27836 -0.00004 -0.00001 -0.00001 -0.00002 2.27834 R7 2.73921 -0.00000 -0.00000 -0.00003 -0.00004 2.73917 R8 2.06412 -0.00002 0.00000 -0.00005 -0.00005 2.06408 R9 2.06207 0.00001 0.00000 0.00003 0.00003 2.06210 R10 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R11 2.26477 0.00002 0.00000 0.00001 0.00002 2.26479 R12 2.01022 0.00000 0.00000 -0.00000 0.00000 2.01022 A1 1.87674 -0.00005 -0.00000 -0.00024 -0.00024 1.87650 A2 1.88384 0.00003 -0.00004 0.00004 0.00000 1.88384 A3 1.89913 0.00000 0.00004 -0.00005 -0.00001 1.89912 A4 1.95877 -0.00001 -0.00005 -0.00006 -0.00011 1.95866 A5 1.95580 0.00004 -0.00000 0.00028 0.00028 1.95608 A6 1.88757 -0.00001 0.00005 0.00002 0.00007 1.88763 A7 2.02340 0.00010 0.00004 0.00042 0.00046 2.02386 A8 2.18259 0.00010 0.00001 0.00016 0.00017 2.18276 A9 1.94216 0.00001 0.00001 0.00040 0.00041 1.94258 A10 2.15629 0.00013 0.00000 -0.00057 -0.00056 2.15573 A11 1.91091 -0.00002 0.00000 -0.00006 -0.00006 1.91086 A12 1.93646 -0.00001 -0.00001 -0.00007 -0.00008 1.93638 A13 1.93912 0.00002 0.00000 0.00014 0.00014 1.93926 A14 1.88982 0.00001 0.00000 -0.00003 -0.00002 1.88979 A15 1.89208 0.00001 0.00001 0.00011 0.00012 1.89220 A16 1.89422 -0.00001 0.00000 -0.00009 -0.00009 1.89413 A17 3.19322 -0.00003 -0.00004 -0.00023 -0.00027 3.19295 A18 3.14059 0.00000 0.00001 0.00022 0.00023 3.14082 A19 3.14416 0.00000 0.00006 -0.00019 -0.00013 3.14403 A20 3.13707 0.00000 -0.00001 0.00028 0.00027 3.13734 D1 -3.02839 0.00001 -0.00049 -0.00152 -0.00200 -3.03039 D2 -0.91163 -0.00001 -0.00056 -0.00171 -0.00226 -0.91390 D3 1.13283 -0.00001 -0.00050 -0.00169 -0.00219 1.13064 D4 3.13744 0.00001 -0.00006 0.00015 0.00009 3.13753 D5 -1.06086 0.00000 -0.00007 0.00004 -0.00003 -1.06089 D6 1.04809 -0.00000 -0.00008 -0.00003 -0.00011 1.04798 D7 1.06830 0.00001 0.00001 0.00029 0.00030 1.06860 D8 -3.13000 0.00000 0.00000 0.00018 0.00018 -3.12981 D9 -1.02105 0.00000 -0.00001 0.00011 0.00010 -1.02094 D10 -1.05956 -0.00000 -0.00002 0.00010 0.00009 -1.05947 D11 1.02533 -0.00001 -0.00003 -0.00001 -0.00003 1.02530 D12 3.13428 -0.00001 -0.00003 -0.00008 -0.00011 3.13417 D13 -0.41888 0.00871 -0.00000 0.00000 -0.00000 -0.41888 D14 2.79119 0.00482 -0.00061 0.00023 -0.00038 2.79081 D15 -3.06501 -0.00435 -0.00068 0.00021 -0.00047 -3.06548 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003853 0.001800 NO RMS Displacement 0.001089 0.001200 YES Predicted change in Energy=-1.356736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020333 0.248803 0.721217 2 8 0 0.349421 0.183803 1.205263 3 6 0 0.514675 0.354557 2.528412 4 8 0 -0.252170 0.938710 3.252497 5 6 0 -1.003120 -0.122123 -0.744217 6 1 0 -2.020273 -0.087538 -1.140753 7 1 0 -0.388993 0.575481 -1.316012 8 1 0 -0.610408 -1.129631 -0.890008 9 1 0 -1.619914 -0.443253 1.315187 10 1 0 -1.403559 1.256824 0.884424 11 6 0 1.787604 -0.177422 2.973075 12 6 0 2.821545 -0.608750 3.398823 13 1 0 3.740511 -0.989463 3.775851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454218 0.000000 3 C 2.373475 1.344317 0.000000 4 O 2.733756 2.263397 1.205647 0.000000 5 C 1.511748 2.392369 3.638822 4.202739 0.000000 6 H 2.140079 3.345574 4.481537 4.845618 1.092262 7 H 2.157687 2.656218 3.955379 4.584968 1.091216 8 H 2.159668 2.652648 3.892842 4.643998 1.091123 9 H 1.091440 2.069678 2.581644 2.744761 2.173639 10 H 1.090690 2.080204 2.682611 2.652294 2.171248 11 C 3.624505 2.307382 1.449509 2.341902 4.648597 12 C 4.760777 3.398712 2.647117 3.444383 5.659474 13 H 5.790486 4.414065 3.710595 4.464668 6.609488 6 7 8 9 10 6 H 0.000000 7 H 1.769571 0.000000 8 H 1.771030 1.771415 0.000000 9 H 2.513655 3.078343 2.520536 0.000000 10 H 2.507785 2.517040 3.077801 1.767096 0.000000 11 C 5.606388 4.868337 4.645490 3.798742 4.074683 12 C 6.657523 5.825773 5.517580 4.908716 5.258714 13 H 7.627129 6.740099 6.381253 5.923460 6.314081 11 12 13 11 C 0.000000 12 C 1.198474 0.000000 13 H 2.262235 1.063763 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2103161 1.4990490 1.2334864 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.2155877658 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.23D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000188 -0.001094 0.000063 Rot= 1.000000 0.000262 -0.000056 0.000230 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) = -344.632752675 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0039 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 6 0.000528429 0.005398181 -0.000751097 2 8 -0.002595550 -0.011151740 0.001763377 3 6 0.005617574 0.011956964 -0.002265700 4 8 -0.003546472 -0.006207188 0.001246418 5 6 -0.000000303 -0.000003941 -0.000001885 6 1 0.000000591 0.000001303 -0.000000263 7 1 0.000000398 0.000000609 -0.000000949 8 1 0.000000361 0.000002105 0.000001670 9 1 -0.000003763 -0.000000312 -0.000000719 10 1 -0.000001176 0.000000007 0.000001945 11 6 0.000001067 0.000004996 0.000006473 12 6 -0.000001596 -0.000001301 0.000000991 13 1 0.000000442 0.000000318 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.011956964 RMS 0.003188566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008703707 RMS 0.001583071 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 57 out of 61 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= -1.37D-07 DEPred=-1.36D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.96D-03 DXMaxT set to 4.61D-01 ITU= 0 1 0 Eigenvalues --- 0.00121 0.00263 0.01169 0.02420 0.04069 Eigenvalues --- 0.04560 0.04738 0.04861 0.05049 0.06379 Eigenvalues --- 0.08064 0.10292 0.13638 0.13873 0.14674 Eigenvalues --- 0.16569 0.18572 0.21666 0.22855 0.24281 Eigenvalues --- 0.28906 0.32224 0.33653 0.34278 0.34367 Eigenvalues --- 0.34672 0.34956 0.35231 0.38050 0.45683 Eigenvalues --- 0.90738 1.060561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.21094091D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36658 -0.36658 Iteration 1 RMS(Cart)= 0.00047725 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74807 -0.00000 -0.00002 0.00003 0.00001 2.74808 R2 2.85679 0.00000 -0.00004 0.00004 0.00001 2.85680 R3 2.06252 0.00000 0.00001 -0.00001 0.00001 2.06253 R4 2.06110 0.00000 -0.00001 0.00001 -0.00000 2.06110 R5 2.54039 -0.00001 0.00004 -0.00005 -0.00002 2.54037 R6 2.27834 -0.00000 -0.00001 0.00001 0.00000 2.27834 R7 2.73917 0.00000 -0.00001 0.00002 0.00000 2.73918 R8 2.06408 -0.00000 -0.00002 0.00002 -0.00000 2.06408 R9 2.06210 0.00000 0.00001 -0.00001 0.00000 2.06210 R10 2.06192 -0.00000 -0.00000 -0.00001 -0.00001 2.06192 R11 2.26479 -0.00000 0.00001 -0.00001 0.00000 2.26479 R12 2.01022 0.00000 0.00000 0.00000 0.00000 2.01022 A1 1.87650 -0.00000 -0.00009 0.00010 0.00001 1.87651 A2 1.88384 0.00000 0.00000 -0.00000 -0.00000 1.88384 A3 1.89912 0.00000 -0.00000 -0.00000 -0.00001 1.89911 A4 1.95866 -0.00000 -0.00004 0.00002 -0.00002 1.95864 A5 1.95608 0.00000 0.00010 -0.00009 0.00001 1.95609 A6 1.88763 -0.00000 0.00003 -0.00002 0.00001 1.88764 A7 2.02386 -0.00002 0.00017 -0.00025 -0.00008 2.02378 A8 2.18276 0.00005 0.00006 -0.00005 0.00001 2.18277 A9 1.94258 -0.00007 0.00015 -0.00010 0.00005 1.94262 A10 2.15573 0.00026 -0.00021 0.00015 -0.00006 2.15567 A11 1.91086 0.00000 -0.00002 0.00003 0.00001 1.91087 A12 1.93638 0.00000 -0.00003 0.00003 -0.00000 1.93638 A13 1.93926 -0.00000 0.00005 -0.00007 -0.00002 1.93924 A14 1.88979 -0.00000 -0.00001 0.00001 -0.00000 1.88979 A15 1.89220 0.00000 0.00004 -0.00003 0.00001 1.89221 A16 1.89413 0.00000 -0.00003 0.00003 0.00000 1.89413 A17 3.19295 0.00000 -0.00010 0.00012 0.00002 3.19297 A18 3.14082 -0.00000 0.00009 -0.00010 -0.00001 3.14081 A19 3.14403 0.00000 -0.00005 0.00015 0.00010 3.14414 A20 3.13734 -0.00000 0.00010 -0.00018 -0.00008 3.13726 D1 -3.03039 -0.00000 -0.00073 -0.00014 -0.00088 -3.03127 D2 -0.91390 -0.00000 -0.00083 -0.00007 -0.00090 -0.91480 D3 1.13064 -0.00000 -0.00080 -0.00010 -0.00090 1.12975 D4 3.13753 0.00000 0.00003 -0.00006 -0.00002 3.13750 D5 -1.06089 0.00000 -0.00001 -0.00001 -0.00002 -1.06091 D6 1.04798 0.00000 -0.00004 0.00000 -0.00003 1.04795 D7 1.06860 -0.00000 0.00011 -0.00012 -0.00001 1.06859 D8 -3.12981 -0.00000 0.00007 -0.00008 -0.00001 -3.12983 D9 -1.02094 -0.00000 0.00004 -0.00006 -0.00003 -1.02097 D10 -1.05947 0.00000 0.00003 -0.00005 -0.00002 -1.05949 D11 1.02530 0.00000 -0.00001 -0.00001 -0.00002 1.02528 D12 3.13417 -0.00000 -0.00004 0.00001 -0.00003 3.13414 D13 -0.41888 0.00870 -0.00000 0.00000 0.00000 -0.41888 D14 2.79081 0.00483 -0.00014 0.00015 0.00000 2.79082 D15 -3.06548 -0.00432 -0.00017 0.00017 -0.00000 -3.06548 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001408 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-1.593431D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4542 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5117 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3443 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2056 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4495 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1985 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5157 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.9362 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.8115 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.223 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.0749 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1534 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9588 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.063 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 111.3014 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.5141 -DE/DX = 0.0003 ! ! A11 A(1,5,6) 109.4842 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.9465 -DE/DX = 0.0 ! ! A13 A(1,5,8) 111.1112 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.2773 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4148 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5257 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 182.9424 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 179.9559 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 180.1398 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.7562 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -173.6288 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -52.3625 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 64.7811 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.7671 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.7844 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.045 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.2263 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.3252 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.4958 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.7033 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.7452 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.5745 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -24.0 -DE/DX = 0.0087 ! ! D14 D(1,2,3,11) 159.9018 -DE/DX = 0.0048 ! ! D15 D(2,3,4,11) -175.6391 -DE/DX = -0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02657301 RMS(Int)= 0.00913289 Iteration 2 RMS(Cart)= 0.00048144 RMS(Int)= 0.00912699 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00912699 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00912699 Iteration 1 RMS(Cart)= 0.00950034 RMS(Int)= 0.00326014 Iteration 2 RMS(Cart)= 0.00339517 RMS(Int)= 0.00361513 Iteration 3 RMS(Cart)= 0.00121311 RMS(Int)= 0.00388899 Iteration 4 RMS(Cart)= 0.00043344 RMS(Int)= 0.00400119 Iteration 5 RMS(Cart)= 0.00015486 RMS(Int)= 0.00404291 Iteration 6 RMS(Cart)= 0.00005533 RMS(Int)= 0.00405802 Iteration 7 RMS(Cart)= 0.00001977 RMS(Int)= 0.00406344 Iteration 8 RMS(Cart)= 0.00000706 RMS(Int)= 0.00406538 Iteration 9 RMS(Cart)= 0.00000252 RMS(Int)= 0.00406607 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.00406632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018091 0.262204 0.717020 2 8 0 0.345773 0.151309 1.209431 3 6 0 0.510111 0.329063 2.531765 4 8 0 -0.287445 0.859449 3.264173 5 6 0 -1.006669 -0.122546 -0.744912 6 1 0 -2.019755 -0.054235 -1.147526 7 1 0 -0.364194 0.546772 -1.319450 8 1 0 -0.650500 -1.145141 -0.879397 9 1 0 -1.645965 -0.401906 1.313745 10 1 0 -1.364825 1.285130 0.869002 11 6 0 1.794475 -0.176052 2.974931 12 6 0 2.837521 -0.586140 3.399497 13 1 0 3.764548 -0.947907 3.775481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454267 0.000000 3 C 2.373430 1.344309 0.000000 4 O 2.716346 2.263712 1.205747 0.000000 5 C 1.511757 2.392395 3.638843 4.189792 0.000000 6 H 2.140093 3.345627 4.481553 4.826884 1.092295 7 H 2.157724 2.656254 3.955207 4.594917 1.091262 8 H 2.159697 2.652649 3.893112 4.617290 1.091167 9 H 1.091489 2.069770 2.581966 2.690867 2.173663 10 H 1.090734 2.080286 2.682206 2.660601 2.171300 11 C 3.633285 2.307140 1.449528 2.343142 4.656877 12 C 4.772957 3.398386 2.647149 3.445788 5.671759 13 H 5.804498 4.413718 3.710640 4.466164 6.624175 6 7 8 9 10 6 H 0.000000 7 H 1.769646 0.000000 8 H 1.771110 1.771493 0.000000 9 H 2.513653 3.078416 2.520560 0.000000 10 H 2.507831 2.517093 3.077885 1.767181 0.000000 11 C 5.617637 4.860457 4.666142 3.827164 4.068313 12 C 6.674689 5.814029 5.548667 4.948329 5.250217 13 H 7.648060 6.725987 6.418679 5.969248 6.304328 11 12 13 11 C 0.000000 12 C 1.198488 0.000000 13 H 2.262262 1.063776 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2760958 1.4953594 1.2315368 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.2568406813 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.15D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.003062 0.014617 -0.000196 Rot= 0.999932 -0.007748 0.000940 -0.008634 Ang= -1.33 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) = -344.633968740 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0039 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 6 0.000705426 0.003944869 -0.000354232 2 8 -0.001651026 -0.007678223 0.001789826 3 6 0.002076025 0.005801893 -0.001720688 4 8 -0.001873779 -0.003646705 0.000576136 5 6 0.000180592 0.000113276 -0.000082782 6 1 0.000026973 -0.000015228 0.000032200 7 1 -0.000016831 -0.000049677 -0.000054449 8 1 -0.000028386 0.000023861 -0.000000080 9 1 -0.000011061 0.000246337 0.000020755 10 1 0.000088439 0.000007274 0.000171995 11 6 0.000688444 0.001164745 -0.000338491 12 6 -0.000144900 0.000140723 -0.000055204 13 1 -0.000039916 -0.000053145 0.000015015 ------------------------------------------------------------------- Cartesian Forces: Max 0.007678223 RMS 0.001903420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006188906 RMS 0.001191335 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00121 0.00263 0.01169 0.02420 0.04069 Eigenvalues --- 0.04560 0.04738 0.04858 0.05049 0.06378 Eigenvalues --- 0.08063 0.10292 0.13638 0.13874 0.14670 Eigenvalues --- 0.16569 0.18570 0.21673 0.22858 0.24282 Eigenvalues --- 0.28905 0.32225 0.33653 0.34278 0.34367 Eigenvalues --- 0.34672 0.34955 0.35230 0.38050 0.45694 Eigenvalues --- 0.90737 1.060561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16774910D-04 EMin= 1.21280640D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01778704 RMS(Int)= 0.00017526 Iteration 2 RMS(Cart)= 0.00037720 RMS(Int)= 0.00004009 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004009 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74817 -0.00047 0.00000 -0.00123 -0.00123 2.74694 R2 2.85681 0.00008 0.00000 0.00021 0.00021 2.85702 R3 2.06261 -0.00013 0.00000 -0.00045 -0.00045 2.06216 R4 2.06119 0.00000 0.00000 0.00011 0.00011 2.06130 R5 2.54038 -0.00096 0.00000 -0.00207 -0.00207 2.53830 R6 2.27853 -0.00001 0.00000 0.00035 0.00035 2.27888 R7 2.73921 -0.00011 0.00000 0.00010 0.00010 2.73931 R8 2.06414 -0.00004 0.00000 -0.00006 -0.00006 2.06407 R9 2.06219 -0.00001 0.00000 -0.00013 -0.00013 2.06205 R10 2.06201 -0.00003 0.00000 0.00002 0.00002 2.06202 R11 2.26481 -0.00020 0.00000 -0.00022 -0.00022 2.26459 R12 2.01024 -0.00001 0.00000 -0.00004 -0.00004 2.01021 A1 1.87648 -0.00011 0.00000 0.00049 0.00049 1.87697 A2 1.88386 0.00008 0.00000 0.00094 0.00094 1.88480 A3 1.89913 -0.00013 0.00000 -0.00234 -0.00234 1.89678 A4 1.95863 0.00015 0.00000 0.00131 0.00131 1.95994 A5 1.95609 0.00014 0.00000 0.00063 0.00063 1.95672 A6 1.88765 -0.00014 0.00000 -0.00112 -0.00112 1.88652 A7 2.02375 -0.00057 0.00000 -0.00078 -0.00078 2.02297 A8 2.18316 -0.00018 0.00000 -0.00003 -0.00019 2.18297 A9 1.94225 -0.00002 0.00000 -0.00116 -0.00132 1.94093 A10 2.15756 0.00022 0.00000 0.00056 0.00040 2.15796 A11 1.91083 -0.00004 0.00000 -0.00004 -0.00004 1.91079 A12 1.93637 0.00012 0.00000 0.00078 0.00078 1.93715 A13 1.93924 -0.00001 0.00000 -0.00016 -0.00016 1.93909 A14 1.88981 -0.00002 0.00000 0.00012 0.00012 1.88994 A15 1.89222 -0.00000 0.00000 -0.00071 -0.00071 1.89152 A16 1.89414 -0.00004 0.00000 -0.00003 -0.00003 1.89411 A17 3.19297 0.00012 0.00000 0.00154 0.00154 3.19451 A18 3.14081 0.00004 0.00000 -0.00040 -0.00040 3.14041 A19 3.14414 0.00007 0.00000 -0.00580 -0.00580 3.13833 A20 3.13726 0.00007 0.00000 0.00161 0.00161 3.13887 D1 -3.03127 -0.00006 0.00000 -0.01673 -0.01673 -3.04799 D2 -0.91481 0.00011 0.00000 -0.01435 -0.01435 -0.92916 D3 1.12976 -0.00009 0.00000 -0.01642 -0.01642 1.11334 D4 3.13750 0.00007 0.00000 0.00034 0.00034 3.13785 D5 -1.06091 0.00009 0.00000 0.00095 0.00095 -1.05996 D6 1.04795 0.00011 0.00000 0.00134 0.00134 1.04929 D7 1.06859 -0.00004 0.00000 -0.00189 -0.00189 1.06670 D8 -3.12983 -0.00003 0.00000 -0.00128 -0.00128 -3.13111 D9 -1.02097 -0.00000 0.00000 -0.00089 -0.00089 -1.02186 D10 -1.05949 -0.00008 0.00000 -0.00185 -0.00185 -1.06135 D11 1.02528 -0.00006 0.00000 -0.00124 -0.00124 1.02404 D12 3.13414 -0.00004 0.00000 -0.00085 -0.00085 3.13329 D13 -0.31416 0.00619 0.00000 0.00000 0.00000 -0.31416 D14 2.84899 0.00497 0.00000 0.03221 0.03219 2.88118 D15 -3.11747 -0.00136 0.00000 0.03607 0.03607 -3.08140 Item Value Threshold Converged? Maximum Force 0.001716 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.056500 0.001800 NO RMS Displacement 0.017715 0.001200 NO Predicted change in Energy=-5.847873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019047 0.256900 0.717279 2 8 0 0.340338 0.121410 1.213980 3 6 0 0.504201 0.308240 2.534004 4 8 0 -0.284325 0.862775 3.258566 5 6 0 -1.008730 -0.118953 -0.747089 6 1 0 -2.019120 -0.031599 -1.152696 7 1 0 -0.353145 0.542468 -1.315797 8 1 0 -0.669760 -1.146732 -0.886492 9 1 0 -1.660784 -0.398498 1.308422 10 1 0 -1.347749 1.284960 0.875009 11 6 0 1.794614 -0.181758 2.976753 12 6 0 2.843309 -0.575504 3.402539 13 1 0 3.775185 -0.923710 3.779282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453616 0.000000 3 C 2.371373 1.343212 0.000000 4 O 2.713862 2.262776 1.205933 0.000000 5 C 1.511868 2.392395 3.638272 4.187341 0.000000 6 H 2.140135 3.345386 4.480445 4.823759 1.092261 7 H 2.158326 2.656686 3.951059 4.586080 1.091191 8 H 2.159691 2.653388 3.898066 4.622574 1.091175 9 H 1.091248 2.069714 2.586250 2.699725 2.174498 10 H 1.090794 2.078073 2.671323 2.643947 2.171891 11 C 3.635153 2.305254 1.449583 2.343598 4.661511 12 C 4.777166 3.397108 2.647033 3.445500 5.680322 13 H 5.809851 4.412621 3.710493 4.465680 6.634871 6 7 8 9 10 6 H 0.000000 7 H 1.769641 0.000000 8 H 1.770638 1.771424 0.000000 9 H 2.513984 3.079263 2.521831 0.000000 10 H 2.509114 2.517968 3.078259 1.766315 0.000000 11 C 5.623119 4.854210 4.682839 3.843187 4.055001 12 C 6.684999 5.807742 5.573485 4.970263 5.235905 13 H 7.661216 6.719569 6.448001 5.994227 6.289474 11 12 13 11 C 0.000000 12 C 1.198370 0.000000 13 H 2.262125 1.063755 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3145244 1.4930703 1.2302831 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.2998647047 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.12D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001751 -0.013639 0.001014 Rot= 1.000000 0.000562 -0.000089 0.000050 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) = -344.634025647 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0039 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 6 0.000676067 0.004302392 -0.000606778 2 8 -0.002291941 -0.008784445 0.001475249 3 6 0.004194467 0.009617884 -0.002105707 4 8 -0.002498112 -0.005090768 0.001035845 5 6 0.000020680 -0.000095185 0.000035151 6 1 0.000012175 0.000022377 0.000017308 7 1 0.000009735 0.000007473 -0.000000337 8 1 0.000009060 0.000016073 -0.000006125 9 1 -0.000067316 0.000009811 -0.000008684 10 1 -0.000033810 -0.000028329 0.000020238 11 6 -0.000048543 0.000042137 0.000143018 12 6 0.000011836 -0.000024013 0.000005054 13 1 0.000005703 0.000004593 -0.000004233 ------------------------------------------------------------------- Cartesian Forces: Max 0.009617884 RMS 0.002540629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006887159 RMS 0.001254449 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 58 out of 61 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= -5.69D-05 DEPred=-5.85D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 7.7545D-01 1.6881D-01 Trust test= 9.73D-01 RLast= 5.63D-02 DXMaxT set to 4.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00263 0.01170 0.02422 0.04072 Eigenvalues --- 0.04559 0.04716 0.04940 0.05053 0.06377 Eigenvalues --- 0.08066 0.10288 0.13637 0.13875 0.14669 Eigenvalues --- 0.16574 0.18574 0.21667 0.22874 0.24288 Eigenvalues --- 0.28899 0.32248 0.33655 0.34277 0.34366 Eigenvalues --- 0.34672 0.34945 0.35209 0.38050 0.45466 Eigenvalues --- 0.90707 1.060641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.50982986D-06 EMin= 1.23398528D-03 Quartic linear search produced a step of -0.02511. Iteration 1 RMS(Cart)= 0.00690209 RMS(Int)= 0.00002647 Iteration 2 RMS(Cart)= 0.00003856 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74694 -0.00000 0.00003 0.00007 0.00010 2.74704 R2 2.85702 -0.00003 -0.00001 -0.00009 -0.00009 2.85692 R3 2.06216 0.00003 0.00001 -0.00001 0.00000 2.06216 R4 2.06130 -0.00001 -0.00000 0.00003 0.00002 2.06133 R5 2.53830 -0.00007 0.00005 -0.00041 -0.00036 2.53795 R6 2.27888 -0.00009 -0.00001 0.00002 0.00001 2.27889 R7 2.73931 0.00001 -0.00000 -0.00001 -0.00001 2.73930 R8 2.06407 -0.00002 0.00000 -0.00006 -0.00005 2.06402 R9 2.06205 0.00001 0.00000 0.00005 0.00006 2.06211 R10 2.06202 -0.00001 -0.00000 -0.00006 -0.00006 2.06196 R11 2.26459 0.00002 0.00001 0.00002 0.00003 2.26462 R12 2.01021 0.00000 0.00000 0.00000 0.00000 2.01021 A1 1.87697 -0.00014 -0.00001 -0.00072 -0.00073 1.87624 A2 1.88480 0.00009 -0.00002 0.00096 0.00094 1.88574 A3 1.89678 0.00005 0.00006 0.00009 0.00014 1.89693 A4 1.95994 -0.00001 -0.00003 0.00018 0.00015 1.96009 A5 1.95672 0.00006 -0.00002 0.00030 0.00029 1.95701 A6 1.88652 -0.00004 0.00003 -0.00077 -0.00074 1.88578 A7 2.02297 -0.00016 0.00002 -0.00061 -0.00059 2.02239 A8 2.18297 0.00001 0.00000 -0.00020 -0.00019 2.18278 A9 1.94093 0.00015 0.00003 0.00110 0.00114 1.94207 A10 2.15796 -0.00001 -0.00001 -0.00092 -0.00092 2.15703 A11 1.91079 -0.00003 0.00000 -0.00008 -0.00008 1.91072 A12 1.93715 -0.00001 -0.00002 -0.00013 -0.00015 1.93701 A13 1.93909 0.00002 0.00000 0.00013 0.00013 1.93922 A14 1.88994 0.00001 -0.00000 -0.00010 -0.00011 1.88983 A15 1.89152 0.00002 0.00002 0.00032 0.00034 1.89186 A16 1.89411 -0.00001 0.00000 -0.00014 -0.00013 1.89397 A17 3.19451 -0.00003 -0.00004 -0.00032 -0.00036 3.19415 A18 3.14041 -0.00001 0.00001 0.00016 0.00017 3.14058 A19 3.13833 0.00001 0.00015 0.00077 0.00092 3.13925 A20 3.13887 -0.00001 -0.00004 -0.00062 -0.00066 3.13821 D1 -3.04799 0.00004 0.00042 0.01460 0.01502 -3.03297 D2 -0.92916 -0.00001 0.00036 0.01495 0.01531 -0.91384 D3 1.11334 0.00002 0.00041 0.01461 0.01502 1.12836 D4 3.13785 0.00001 -0.00001 0.00194 0.00194 3.13978 D5 -1.05996 0.00000 -0.00002 0.00169 0.00166 -1.05829 D6 1.04929 -0.00000 -0.00003 0.00152 0.00148 1.05078 D7 1.06670 0.00000 0.00005 0.00112 0.00116 1.06786 D8 -3.13111 -0.00001 0.00003 0.00086 0.00089 -3.13021 D9 -1.02186 -0.00001 0.00002 0.00069 0.00071 -1.02115 D10 -1.06135 0.00002 0.00005 0.00177 0.00182 -1.05953 D11 1.02404 0.00000 0.00003 0.00151 0.00154 1.02558 D12 3.13329 0.00000 0.00002 0.00134 0.00136 3.13465 D13 -0.31416 0.00689 -0.00000 0.00000 -0.00000 -0.31416 D14 2.88118 0.00381 -0.00081 0.00034 -0.00047 2.88071 D15 -3.08140 -0.00345 -0.00091 0.00032 -0.00059 -3.08199 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.027720 0.001800 NO RMS Displacement 0.006903 0.001200 NO Predicted change in Energy=-8.259323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018482 0.262241 0.716417 2 8 0 0.341285 0.129278 1.212916 3 6 0 0.502375 0.304600 2.534667 4 8 0 -0.290234 0.848107 3.263130 5 6 0 -1.007921 -0.120533 -0.746103 6 1 0 -2.017953 -0.033543 -1.152601 7 1 0 -0.351174 0.537469 -1.317489 8 1 0 -0.670022 -1.149281 -0.880631 9 1 0 -1.660596 -0.390019 1.310615 10 1 0 -1.347416 1.290935 0.869551 11 6 0 1.794217 -0.182674 2.976226 12 6 0 2.843999 -0.575011 3.400673 13 1 0 3.776907 -0.921568 3.776388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453671 0.000000 3 C 2.370830 1.343023 0.000000 4 O 2.712808 2.262500 1.205938 0.000000 5 C 1.511818 2.391761 3.636644 4.186560 0.000000 6 H 2.140014 3.344875 4.479100 4.822966 1.092233 7 H 2.158199 2.655008 3.952452 4.591544 1.091222 8 H 2.159717 2.653374 3.892627 4.615685 1.091144 9 H 1.091249 2.070445 2.580551 2.687594 2.174557 10 H 1.090807 2.078235 2.677161 2.653856 2.172059 11 C 3.635377 2.305989 1.449575 2.343023 4.659568 12 C 4.777549 3.397922 2.647052 3.444938 5.677991 13 H 5.810386 4.413520 3.710515 4.465066 6.632432 6 7 8 9 10 6 H 0.000000 7 H 1.769575 0.000000 8 H 1.770806 1.771337 0.000000 9 H 2.514402 3.079245 2.521760 0.000000 10 H 2.508578 2.518601 3.078417 1.765850 0.000000 11 C 5.621574 4.853586 4.677836 3.840962 4.059491 12 C 6.683118 5.805841 5.568455 4.969299 5.239875 13 H 7.659237 6.716950 6.443202 5.994082 6.293135 11 12 13 11 C 0.000000 12 C 1.198384 0.000000 13 H 2.262140 1.063758 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3112943 1.4937827 1.2307555 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3208842190 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.11D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000668 0.008162 -0.000325 Rot= 0.999997 -0.001770 0.000208 -0.001512 Ang= -0.27 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) = -344.634026081 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0039 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 6 0.000654612 0.004187267 -0.000629430 2 8 -0.002277209 -0.008845647 0.001464470 3 6 0.004183424 0.009675470 -0.001792216 4 8 -0.002563950 -0.005039393 0.000996299 5 6 -0.000008992 0.000030308 -0.000026633 6 1 -0.000004731 -0.000004793 -0.000009311 7 1 -0.000003331 -0.000001437 -0.000003152 8 1 -0.000005410 0.000000348 0.000011541 9 1 0.000015372 -0.000009472 -0.000001657 10 1 0.000014472 0.000015362 -0.000001158 11 6 0.000002964 -0.000010859 -0.000011500 12 6 -0.000006201 0.000005099 0.000002770 13 1 -0.000001019 -0.000002253 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.009675470 RMS 0.002538052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006875116 RMS 0.001250827 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 58 out of 61 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= -4.34D-07 DEPred=-8.26D-07 R= 5.25D-01 Trust test= 5.25D-01 RLast= 2.67D-02 DXMaxT set to 4.61D-01 ITU= 0 1 0 Eigenvalues --- 0.00199 0.00266 0.01168 0.02425 0.04080 Eigenvalues --- 0.04559 0.04733 0.04950 0.05059 0.06396 Eigenvalues --- 0.08062 0.10284 0.13558 0.13838 0.14588 Eigenvalues --- 0.16626 0.17527 0.21280 0.23347 0.24255 Eigenvalues --- 0.28872 0.32133 0.33664 0.34279 0.34367 Eigenvalues --- 0.34673 0.34929 0.35223 0.38050 0.45291 Eigenvalues --- 0.90614 1.060701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.11106872D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55303 0.44697 Iteration 1 RMS(Cart)= 0.00333804 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74704 -0.00001 -0.00005 0.00003 -0.00001 2.74703 R2 2.85692 0.00002 0.00004 0.00001 0.00005 2.85697 R3 2.06216 -0.00000 -0.00000 0.00003 0.00003 2.06219 R4 2.06133 0.00001 -0.00001 -0.00001 -0.00002 2.06131 R5 2.53795 0.00001 0.00016 -0.00011 0.00005 2.53800 R6 2.27889 0.00002 -0.00000 0.00000 0.00000 2.27889 R7 2.73930 -0.00000 0.00001 -0.00001 -0.00001 2.73929 R8 2.06402 0.00001 0.00002 -0.00001 0.00001 2.06403 R9 2.06211 -0.00000 -0.00003 0.00002 -0.00001 2.06210 R10 2.06196 -0.00000 0.00003 -0.00003 -0.00000 2.06196 R11 2.26462 -0.00001 -0.00001 0.00001 -0.00000 2.26461 R12 2.01021 -0.00000 -0.00000 0.00000 0.00000 2.01021 A1 1.87624 0.00005 0.00033 -0.00010 0.00023 1.87647 A2 1.88574 -0.00002 -0.00042 0.00016 -0.00026 1.88548 A3 1.89693 -0.00003 -0.00006 -0.00001 -0.00007 1.89686 A4 1.96009 -0.00000 -0.00007 -0.00007 -0.00013 1.95995 A5 1.95701 -0.00002 -0.00013 0.00010 -0.00003 1.95698 A6 1.88578 0.00002 0.00033 -0.00008 0.00025 1.88603 A7 2.02239 -0.00001 0.00026 -0.00032 -0.00006 2.02233 A8 2.18278 0.00005 0.00009 0.00000 0.00009 2.18287 A9 1.94207 -0.00006 -0.00051 0.00049 -0.00002 1.94205 A10 2.15703 0.00017 0.00041 -0.00047 -0.00005 2.15698 A11 1.91072 0.00001 0.00003 -0.00000 0.00003 1.91075 A12 1.93701 0.00001 0.00007 -0.00003 0.00004 1.93704 A13 1.93922 -0.00002 -0.00006 -0.00003 -0.00009 1.93913 A14 1.88983 -0.00001 0.00005 -0.00002 0.00002 1.88985 A15 1.89186 -0.00000 -0.00015 0.00009 -0.00006 1.89180 A16 1.89397 0.00001 0.00006 -0.00001 0.00005 1.89403 A17 3.19415 0.00001 0.00016 0.00001 0.00017 3.19433 A18 3.14058 -0.00000 -0.00008 0.00001 -0.00006 3.14052 A19 3.13925 0.00000 -0.00041 0.00039 -0.00002 3.13924 A20 3.13821 0.00000 0.00029 -0.00029 0.00001 3.13822 D1 -3.03297 -0.00002 -0.00672 -0.00011 -0.00682 -3.03979 D2 -0.91384 -0.00001 -0.00685 -0.00015 -0.00700 -0.92084 D3 1.12836 -0.00002 -0.00672 -0.00017 -0.00688 1.12148 D4 3.13978 0.00000 -0.00087 0.00038 -0.00049 3.13930 D5 -1.05829 0.00001 -0.00074 0.00033 -0.00041 -1.05870 D6 1.05078 0.00001 -0.00066 0.00028 -0.00038 1.05040 D7 1.06786 -0.00000 -0.00052 0.00028 -0.00024 1.06762 D8 -3.13021 0.00000 -0.00040 0.00024 -0.00016 -3.13038 D9 -1.02115 0.00000 -0.00032 0.00019 -0.00013 -1.02127 D10 -1.05953 -0.00001 -0.00081 0.00036 -0.00045 -1.05998 D11 1.02558 -0.00000 -0.00069 0.00032 -0.00037 1.02521 D12 3.13465 -0.00000 -0.00061 0.00027 -0.00034 3.13431 D13 -0.31416 0.00688 0.00000 0.00000 0.00000 -0.31416 D14 2.88071 0.00381 0.00021 -0.00039 -0.00018 2.88053 D15 -3.08199 -0.00342 0.00026 -0.00047 -0.00021 -3.08219 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.012232 0.001800 NO RMS Displacement 0.003338 0.001200 NO Predicted change in Energy=-1.776946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018653 0.259709 0.716819 2 8 0 0.341199 0.125882 1.212833 3 6 0 0.503609 0.306363 2.533755 4 8 0 -0.287253 0.854579 3.260585 5 6 0 -1.008559 -0.119751 -0.746595 6 1 0 -2.018830 -0.032449 -1.152452 7 1 0 -0.352426 0.539863 -1.316818 8 1 0 -0.670209 -1.148033 -0.883508 9 1 0 -1.660327 -0.394214 1.309691 10 1 0 -1.347696 1.287994 0.872373 11 6 0 1.794623 -0.182069 2.976443 12 6 0 2.843631 -0.575267 3.401998 13 1 0 3.775876 -0.922608 3.778635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453664 0.000000 3 C 2.370804 1.343050 0.000000 4 O 2.712851 2.262574 1.205938 0.000000 5 C 1.511844 2.391975 3.637158 4.186537 0.000000 6 H 2.140066 3.345053 4.479465 4.822870 1.092240 7 H 2.158246 2.655491 3.951485 4.588673 1.091217 8 H 2.159676 2.653385 3.894971 4.618508 1.091142 9 H 1.091265 2.070263 2.582975 2.692732 2.174499 10 H 1.090796 2.078168 2.674157 2.648763 2.172053 11 C 3.635325 2.305991 1.449571 2.342986 4.660765 12 C 4.777511 3.397973 2.647041 3.444836 5.679585 13 H 5.810344 4.413578 3.710503 4.464951 6.634237 6 7 8 9 10 6 H 0.000000 7 H 1.769592 0.000000 8 H 1.770773 1.771366 0.000000 9 H 2.514269 3.079230 2.521646 0.000000 10 H 2.508766 2.518496 3.078365 1.766015 0.000000 11 C 5.622507 4.854184 4.680567 3.841842 4.057384 12 C 6.684399 5.807368 5.571418 4.969524 5.238126 13 H 7.660719 6.719028 6.446244 5.993929 6.291590 11 12 13 11 C 0.000000 12 C 1.198382 0.000000 13 H 2.262139 1.063758 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3160684 1.4932561 1.2305441 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3155274590 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.12D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.000089 -0.003780 -0.000133 Rot= 0.999999 0.000823 -0.000096 0.000700 Ang= 0.12 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) = -344.634026251 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0039 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 6 0.000657958 0.004233202 -0.000657356 2 8 -0.002286099 -0.008822073 0.001487085 3 6 0.004194599 0.009619895 -0.001830128 4 8 -0.002570220 -0.005025504 0.001006843 5 6 0.000004554 0.000000471 0.000002361 6 1 0.000000203 -0.000000299 -0.000000274 7 1 -0.000000938 -0.000000153 -0.000000242 8 1 -0.000000572 -0.000001743 -0.000001204 9 1 0.000001454 -0.000000036 0.000001376 10 1 -0.000003819 -0.000001629 -0.000000985 11 6 0.000003497 -0.000004796 -0.000007862 12 6 0.000000228 0.000004044 0.000000423 13 1 -0.000000845 -0.000001379 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.009619895 RMS 0.002533942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006875597 RMS 0.001250842 Search for a local minimum. Step number 4 out of a maximum of 57 on scan point 58 out of 61 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= -1.71D-07 DEPred=-1.78D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.20D-02 DXMaxT set to 4.61D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00205 0.00265 0.01173 0.02422 0.04075 Eigenvalues --- 0.04559 0.04734 0.04953 0.05059 0.06467 Eigenvalues --- 0.08060 0.10284 0.13589 0.13862 0.14658 Eigenvalues --- 0.16635 0.17847 0.21484 0.23466 0.24218 Eigenvalues --- 0.28862 0.32126 0.33672 0.34281 0.34368 Eigenvalues --- 0.34673 0.34937 0.35219 0.38050 0.45208 Eigenvalues --- 0.90673 1.060681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.53861875D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91714 0.06032 0.02254 Iteration 1 RMS(Cart)= 0.00014903 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74703 -0.00000 -0.00000 -0.00001 -0.00001 2.74701 R2 2.85697 -0.00000 -0.00000 0.00000 0.00000 2.85697 R3 2.06219 -0.00000 -0.00000 0.00000 -0.00000 2.06219 R4 2.06131 -0.00000 0.00000 -0.00000 0.00000 2.06131 R5 2.53800 -0.00000 0.00000 -0.00001 -0.00000 2.53799 R6 2.27889 0.00001 -0.00000 0.00000 0.00000 2.27890 R7 2.73929 0.00000 0.00000 0.00001 0.00001 2.73930 R8 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06404 R9 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R10 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 R11 2.26461 -0.00000 -0.00000 -0.00000 -0.00000 2.26461 R12 2.01021 -0.00000 -0.00000 -0.00000 -0.00000 2.01021 A1 1.87647 -0.00001 -0.00000 -0.00002 -0.00002 1.87644 A2 1.88548 -0.00000 0.00000 -0.00001 -0.00001 1.88547 A3 1.89686 0.00001 0.00000 0.00004 0.00004 1.89690 A4 1.95995 0.00000 0.00001 -0.00000 0.00001 1.95996 A5 1.95698 0.00000 -0.00000 0.00001 0.00000 1.95699 A6 1.88603 -0.00000 -0.00000 -0.00001 -0.00001 1.88602 A7 2.02233 0.00000 0.00002 0.00001 0.00003 2.02236 A8 2.18287 0.00004 -0.00000 0.00002 0.00002 2.18289 A9 1.94205 -0.00006 -0.00002 -0.00004 -0.00006 1.94198 A10 2.15698 0.00017 0.00003 0.00002 0.00004 2.15702 A11 1.91075 -0.00000 -0.00000 0.00000 0.00000 1.91075 A12 1.93704 0.00000 0.00000 0.00000 0.00000 1.93705 A13 1.93913 0.00000 0.00000 0.00000 0.00001 1.93914 A14 1.88985 -0.00000 0.00000 -0.00001 -0.00001 1.88985 A15 1.89180 -0.00000 -0.00000 -0.00001 -0.00001 1.89179 A16 1.89403 -0.00000 -0.00000 0.00001 0.00000 1.89403 A17 3.19433 0.00000 -0.00001 0.00003 0.00002 3.19435 A18 3.14052 0.00000 0.00000 -0.00002 -0.00002 3.14050 A19 3.13924 -0.00000 -0.00002 -0.00005 -0.00007 3.13917 A20 3.13822 0.00000 0.00001 0.00014 0.00015 3.13837 D1 -3.03979 0.00000 0.00023 0.00001 0.00023 -3.03956 D2 -0.92084 -0.00000 0.00023 -0.00001 0.00022 -0.92062 D3 1.12148 0.00000 0.00023 -0.00001 0.00022 1.12171 D4 3.13930 -0.00000 -0.00000 0.00002 0.00002 3.13931 D5 -1.05870 -0.00000 -0.00000 0.00001 0.00001 -1.05870 D6 1.05040 -0.00000 -0.00000 0.00002 0.00002 1.05042 D7 1.06762 0.00000 -0.00001 0.00005 0.00004 1.06767 D8 -3.13038 0.00000 -0.00001 0.00004 0.00004 -3.13034 D9 -1.02127 0.00000 -0.00001 0.00005 0.00005 -1.02122 D10 -1.05998 0.00000 -0.00000 0.00006 0.00005 -1.05992 D11 1.02521 0.00000 -0.00000 0.00005 0.00004 1.02525 D12 3.13431 0.00000 -0.00000 0.00006 0.00006 3.13437 D13 -0.31416 0.00688 -0.00000 0.00000 0.00000 -0.31416 D14 2.88053 0.00382 0.00003 -0.00001 0.00001 2.88054 D15 -3.08219 -0.00341 0.00003 -0.00002 0.00002 -3.08218 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-4.078086D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4537 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5118 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3431 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2059 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4496 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0911 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1984 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5137 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.0301 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.6819 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.2971 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.1269 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0618 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8709 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0692 -DE/DX = 0.0 ! ! A9 A(2,3,11) 111.271 -DE/DX = -0.0001 ! ! A10 A(4,3,11) 123.5859 -DE/DX = 0.0002 ! ! A11 A(1,5,6) 109.4778 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.9844 -DE/DX = 0.0 ! ! A13 A(1,5,8) 111.1039 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.2807 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.392 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5198 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 183.0214 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 179.9384 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.865 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.8069 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -174.1673 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -52.7604 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 64.2562 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.8684 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.6593 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.1833 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.1704 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.3573 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.5147 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.7322 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.7402 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.5828 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -17.9999 -DE/DX = 0.0069 ! ! D14 D(1,2,3,11) 165.0421 -DE/DX = 0.0038 ! ! D15 D(2,3,4,11) -176.5967 -DE/DX = -0.0034 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02656630 RMS(Int)= 0.00913606 Iteration 2 RMS(Cart)= 0.00047773 RMS(Int)= 0.00913018 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00913018 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00913018 Iteration 1 RMS(Cart)= 0.00950192 RMS(Int)= 0.00326307 Iteration 2 RMS(Cart)= 0.00339725 RMS(Int)= 0.00361841 Iteration 3 RMS(Cart)= 0.00121436 RMS(Int)= 0.00389271 Iteration 4 RMS(Cart)= 0.00043406 RMS(Int)= 0.00400515 Iteration 5 RMS(Cart)= 0.00015515 RMS(Int)= 0.00404697 Iteration 6 RMS(Cart)= 0.00005545 RMS(Int)= 0.00406212 Iteration 7 RMS(Cart)= 0.00001982 RMS(Int)= 0.00406756 Iteration 8 RMS(Cart)= 0.00000708 RMS(Int)= 0.00406950 Iteration 9 RMS(Cart)= 0.00000253 RMS(Int)= 0.00407020 Iteration 10 RMS(Cart)= 0.00000091 RMS(Int)= 0.00407045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015431 0.273259 0.712755 2 8 0 0.335970 0.094005 1.217569 3 6 0 0.498008 0.280697 2.537672 4 8 0 -0.320587 0.773245 3.273761 5 6 0 -1.011676 -0.120302 -0.746966 6 1 0 -2.015912 0.000407 -1.159278 7 1 0 -0.328560 0.509157 -1.319667 8 1 0 -0.710896 -1.161699 -0.872351 9 1 0 -1.683979 -0.350853 1.308141 10 1 0 -1.307064 1.314475 0.856829 11 6 0 1.799901 -0.180478 2.977805 12 6 0 2.857638 -0.551921 3.401330 13 1 0 3.797574 -0.879991 3.776161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453703 0.000000 3 C 2.370838 1.343049 0.000000 4 O 2.700286 2.262821 1.206038 0.000000 5 C 1.511850 2.391961 3.637141 4.176395 0.000000 6 H 2.140075 3.345073 4.479486 4.808663 1.092274 7 H 2.158281 2.655469 3.951515 4.601020 1.091262 8 H 2.159724 2.653392 3.894896 4.592014 1.091191 9 H 1.091309 2.070337 2.582958 2.643122 2.174537 10 H 1.090843 2.078278 2.674363 2.666014 2.172095 11 C 3.641761 2.305833 1.449594 2.343852 4.667174 12 C 4.786441 3.397770 2.647076 3.445788 5.689134 13 H 5.820606 4.413361 3.710550 4.465965 6.645652 6 7 8 9 10 6 H 0.000000 7 H 1.769663 0.000000 8 H 1.770843 1.771449 0.000000 9 H 2.514303 3.079310 2.521687 0.000000 10 H 2.508770 2.518559 3.078460 1.766087 0.000000 11 C 5.631040 4.845019 4.700064 3.867069 4.048043 12 C 6.697440 5.793579 5.600948 5.004813 5.225195 13 H 7.676606 6.702400 6.481845 6.034777 6.276584 11 12 13 11 C 0.000000 12 C 1.198395 0.000000 13 H 2.262164 1.063770 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3686280 1.4903472 1.2291021 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3457183799 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.05D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.001906 0.016337 0.000703 Rot= 0.999928 -0.008052 0.000925 -0.008877 Ang= -1.38 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) = -344.634923581 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0039 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 6 0.000627712 0.002518652 -0.000221169 2 8 -0.001253386 -0.005014594 0.001250825 3 6 0.000954303 0.003178998 -0.001026086 4 8 -0.001009081 -0.002222515 0.000313921 5 6 0.000150054 0.000136995 -0.000085699 6 1 0.000023571 -0.000020347 0.000025800 7 1 -0.000014729 -0.000048245 -0.000050004 8 1 -0.000028939 0.000028902 0.000015151 9 1 -0.000017413 0.000210702 -0.000050935 10 1 0.000120790 0.000045173 0.000174535 11 6 0.000589884 0.001116735 -0.000311699 12 6 -0.000107110 0.000121342 -0.000047568 13 1 -0.000035656 -0.000051798 0.000012928 ------------------------------------------------------------------- Cartesian Forces: Max 0.005014594 RMS 0.001188304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004107963 RMS 0.000825817 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.00265 0.01173 0.02422 0.04075 Eigenvalues --- 0.04559 0.04734 0.04952 0.05059 0.06467 Eigenvalues --- 0.08059 0.10283 0.13589 0.13862 0.14651 Eigenvalues --- 0.16635 0.17825 0.21486 0.23466 0.24218 Eigenvalues --- 0.28861 0.32125 0.33672 0.34281 0.34368 Eigenvalues --- 0.34673 0.34937 0.35218 0.38050 0.45223 Eigenvalues --- 0.90673 1.060681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.05806422D-04 EMin= 2.04804996D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01847399 RMS(Int)= 0.00021812 Iteration 2 RMS(Cart)= 0.00050108 RMS(Int)= 0.00003469 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003469 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74710 -0.00038 0.00000 -0.00101 -0.00101 2.74609 R2 2.85698 0.00007 0.00000 0.00010 0.00010 2.85708 R3 2.06228 -0.00014 0.00000 -0.00031 -0.00031 2.06197 R4 2.06139 0.00003 0.00000 0.00006 0.00006 2.06146 R5 2.53800 -0.00070 0.00000 -0.00156 -0.00156 2.53644 R6 2.27908 -0.00003 0.00000 0.00020 0.00020 2.27928 R7 2.73934 -0.00008 0.00000 0.00011 0.00011 2.73944 R8 2.06410 -0.00003 0.00000 -0.00011 -0.00011 2.06399 R9 2.06219 -0.00001 0.00000 -0.00008 -0.00008 2.06210 R10 2.06205 -0.00004 0.00000 -0.00005 -0.00005 2.06201 R11 2.26464 -0.00016 0.00000 -0.00016 -0.00016 2.26448 R12 2.01023 -0.00001 0.00000 -0.00003 -0.00003 2.01021 A1 1.87641 -0.00006 0.00000 0.00006 0.00006 1.87647 A2 1.88549 0.00011 0.00000 0.00149 0.00149 1.88698 A3 1.89691 -0.00018 0.00000 -0.00223 -0.00222 1.89469 A4 1.95995 0.00009 0.00000 0.00054 0.00054 1.96049 A5 1.95698 0.00013 0.00000 0.00098 0.00098 1.95797 A6 1.88603 -0.00010 0.00000 -0.00091 -0.00091 1.88512 A7 2.02233 -0.00040 0.00000 -0.00092 -0.00092 2.02141 A8 2.18314 -0.00013 0.00000 0.00015 0.00001 2.18315 A9 1.94182 -0.00004 0.00000 -0.00047 -0.00061 1.94121 A10 2.15820 0.00017 0.00000 0.00014 0.00000 2.15821 A11 1.91072 -0.00003 0.00000 0.00001 0.00001 1.91072 A12 1.93704 0.00011 0.00000 0.00056 0.00056 1.93760 A13 1.93914 -0.00004 0.00000 -0.00017 -0.00017 1.93897 A14 1.88987 -0.00002 0.00000 0.00013 0.00013 1.88999 A15 1.89180 0.00000 0.00000 -0.00045 -0.00045 1.89135 A16 1.89404 -0.00003 0.00000 -0.00009 -0.00009 1.89394 A17 3.19435 0.00009 0.00000 0.00076 0.00076 3.19511 A18 3.14050 0.00003 0.00000 -0.00023 -0.00023 3.14027 A19 3.13917 0.00005 0.00000 -0.00560 -0.00560 3.13357 A20 3.13837 0.00007 0.00000 0.00079 0.00079 3.13916 D1 -3.03956 -0.00010 0.00000 -0.02714 -0.02714 -3.06669 D2 -0.92064 0.00004 0.00000 -0.02561 -0.02561 -0.94625 D3 1.12172 -0.00011 0.00000 -0.02707 -0.02707 1.09465 D4 3.13931 0.00009 0.00000 0.00070 0.00070 3.14001 D5 -1.05870 0.00012 0.00000 0.00121 0.00121 -1.05748 D6 1.05042 0.00013 0.00000 0.00136 0.00136 1.05178 D7 1.06767 -0.00006 0.00000 -0.00149 -0.00149 1.06618 D8 -3.13034 -0.00003 0.00000 -0.00097 -0.00097 -3.13131 D9 -1.02122 -0.00002 0.00000 -0.00082 -0.00082 -1.02205 D10 -1.05993 -0.00009 0.00000 -0.00142 -0.00142 -1.06135 D11 1.02525 -0.00007 0.00000 -0.00091 -0.00091 1.02434 D12 3.13437 -0.00005 0.00000 -0.00076 -0.00076 3.13361 D13 -0.20944 0.00411 0.00000 0.00000 0.00000 -0.20944 D14 2.93877 0.00373 0.00000 0.02998 0.02998 2.96874 D15 -3.13419 -0.00042 0.00000 0.03357 0.03357 -3.10061 Item Value Threshold Converged? Maximum Force 0.001617 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.063767 0.001800 NO RMS Displacement 0.018398 0.001200 NO Predicted change in Energy=-5.312700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017137 0.264070 0.714190 2 8 0 0.328982 0.060262 1.222255 3 6 0 0.494081 0.264154 2.538590 4 8 0 -0.313188 0.788124 3.265605 5 6 0 -1.013551 -0.116031 -0.749148 6 1 0 -2.014067 0.024014 -1.164227 7 1 0 -0.318265 0.507354 -1.313705 8 1 0 -0.729035 -1.160939 -0.882792 9 1 0 -1.698519 -0.353708 1.301277 10 1 0 -1.291743 1.308590 0.867757 11 6 0 1.800055 -0.184819 2.979432 12 6 0 2.861910 -0.542416 3.404331 13 1 0 3.805463 -0.858656 3.780194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453170 0.000000 3 C 2.369012 1.342225 0.000000 4 O 2.698128 2.262177 1.206142 0.000000 5 C 1.511902 2.391632 3.636856 4.174475 0.000000 6 H 2.140081 3.344621 4.478765 4.806273 1.092216 7 H 2.158696 2.655168 3.944520 4.587912 1.091218 8 H 2.159631 2.653668 3.902917 4.602279 1.091166 9 H 1.091147 2.070839 2.592333 2.661110 2.174836 10 H 1.090877 2.076232 2.659266 2.641614 2.172859 11 C 3.642718 2.304733 1.449651 2.343995 4.671555 12 C 4.788975 3.397116 2.647012 3.445407 5.696700 13 H 5.823948 4.412866 3.710463 4.465420 6.655023 6 7 8 9 10 6 H 0.000000 7 H 1.769663 0.000000 8 H 1.770488 1.771333 0.000000 9 H 2.514151 3.079718 2.522237 0.000000 10 H 2.510149 2.519606 3.078902 1.765400 0.000000 11 C 5.635695 4.837087 4.718674 3.883909 4.030962 12 C 6.705797 5.785792 5.626445 5.025530 5.207039 13 H 7.687219 6.694694 6.511259 6.057542 6.257855 11 12 13 11 C 0.000000 12 C 1.198311 0.000000 13 H 2.262065 1.063755 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4027812 1.4883550 1.2280861 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3820954390 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.002794 -0.019033 0.000995 Rot= 0.999997 0.001912 -0.000287 0.001226 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) = -344.634976212 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0039 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 6 0.000638624 0.002878656 -0.000513479 2 8 -0.001793420 -0.006036631 0.001168557 3 6 0.002794443 0.006715457 -0.001417533 4 8 -0.001605765 -0.003555605 0.000725380 5 6 0.000010350 -0.000003425 -0.000005587 6 1 -0.000002748 0.000000657 0.000001435 7 1 -0.000001298 -0.000001679 0.000001439 8 1 -0.000002582 -0.000001710 0.000000178 9 1 -0.000009700 0.000002750 -0.000000692 10 1 -0.000007177 -0.000002885 0.000004994 11 6 -0.000030830 0.000000243 0.000036532 12 6 0.000012105 0.000009248 -0.000000063 13 1 -0.000002002 -0.000005076 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.006715457 RMS 0.001758835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004748643 RMS 0.000864221 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 59 out of 61 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= -5.26D-05 DEPred=-5.31D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 7.7545D-01 1.9464D-01 Trust test= 9.91D-01 RLast= 6.49D-02 DXMaxT set to 4.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00265 0.01172 0.02423 0.04076 Eigenvalues --- 0.04558 0.04726 0.04983 0.05059 0.06466 Eigenvalues --- 0.08062 0.10284 0.13587 0.13863 0.14656 Eigenvalues --- 0.16635 0.17841 0.21485 0.23467 0.24213 Eigenvalues --- 0.28864 0.32123 0.33671 0.34281 0.34368 Eigenvalues --- 0.34673 0.34932 0.35217 0.38050 0.45172 Eigenvalues --- 0.90662 1.060711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.47502556D-08 EMin= 2.06204665D-03 Quartic linear search produced a step of -0.00615. Iteration 1 RMS(Cart)= 0.00043957 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74609 0.00000 0.00001 0.00000 0.00001 2.74610 R2 2.85708 0.00000 -0.00000 0.00002 0.00002 2.85710 R3 2.06197 0.00000 0.00000 0.00000 0.00001 2.06197 R4 2.06146 -0.00000 -0.00000 0.00001 0.00001 2.06146 R5 2.53644 -0.00002 0.00001 -0.00008 -0.00007 2.53637 R6 2.27928 -0.00003 -0.00000 0.00000 -0.00000 2.27928 R7 2.73944 -0.00001 -0.00000 -0.00006 -0.00006 2.73938 R8 2.06399 0.00000 0.00000 0.00001 0.00001 2.06400 R9 2.06210 -0.00000 0.00000 -0.00001 -0.00001 2.06210 R10 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R11 2.26448 0.00001 0.00000 0.00000 0.00001 2.26448 R12 2.01021 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A1 1.87647 -0.00001 -0.00000 -0.00002 -0.00002 1.87645 A2 1.88698 0.00001 -0.00001 0.00010 0.00009 1.88707 A3 1.89469 0.00000 0.00001 -0.00001 0.00000 1.89469 A4 1.96049 -0.00000 -0.00000 -0.00000 -0.00001 1.96048 A5 1.95797 0.00001 -0.00001 0.00004 0.00003 1.95800 A6 1.88512 -0.00001 0.00001 -0.00010 -0.00010 1.88502 A7 2.02141 -0.00002 0.00001 -0.00010 -0.00009 2.02132 A8 2.18315 -0.00003 -0.00000 -0.00017 -0.00017 2.18298 A9 1.94121 0.00005 0.00000 0.00035 0.00035 1.94156 A10 2.15821 0.00005 -0.00000 -0.00018 -0.00018 2.15803 A11 1.91072 -0.00000 -0.00000 -0.00003 -0.00003 1.91070 A12 1.93760 0.00000 -0.00000 0.00002 0.00001 1.93762 A13 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A14 1.88999 0.00000 -0.00000 0.00001 0.00001 1.89000 A15 1.89135 0.00000 0.00000 -0.00001 -0.00001 1.89134 A16 1.89394 0.00000 0.00000 0.00001 0.00001 1.89396 A17 3.19511 -0.00001 -0.00000 -0.00012 -0.00012 3.19499 A18 3.14027 -0.00000 0.00000 0.00006 0.00006 3.14033 A19 3.13357 -0.00000 0.00003 -0.00032 -0.00028 3.13329 A20 3.13916 0.00001 -0.00000 0.00053 0.00053 3.13969 D1 -3.06669 0.00001 0.00017 0.00070 0.00087 -3.06583 D2 -0.94625 0.00000 0.00016 0.00074 0.00090 -0.94535 D3 1.09465 0.00000 0.00017 0.00067 0.00084 1.09548 D4 3.14001 0.00000 -0.00000 0.00028 0.00028 3.14029 D5 -1.05748 0.00000 -0.00001 0.00029 0.00028 -1.05720 D6 1.05178 0.00000 -0.00001 0.00032 0.00031 1.05209 D7 1.06618 -0.00000 0.00001 0.00017 0.00018 1.06636 D8 -3.13131 -0.00000 0.00001 0.00018 0.00019 -3.13113 D9 -1.02205 -0.00000 0.00001 0.00021 0.00021 -1.02183 D10 -1.06135 0.00000 0.00001 0.00028 0.00029 -1.06106 D11 1.02434 0.00000 0.00001 0.00029 0.00029 1.02464 D12 3.13361 0.00000 0.00000 0.00032 0.00032 3.13393 D13 -0.20944 0.00475 -0.00000 0.00000 -0.00000 -0.20944 D14 2.96874 0.00263 -0.00018 0.00001 -0.00018 2.96857 D15 -3.10061 -0.00237 -0.00021 -0.00000 -0.00021 -3.10082 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001909 0.001800 NO RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-2.479108D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017026 0.264328 0.714122 2 8 0 0.329205 0.060694 1.221974 3 6 0 0.494191 0.263859 2.538398 4 8 0 -0.313421 0.787114 3.265545 5 6 0 -1.013663 -0.116057 -0.749152 6 1 0 -2.014205 0.024124 -1.164132 7 1 0 -0.318309 0.507065 -1.313908 8 1 0 -0.729404 -1.161058 -0.882620 9 1 0 -1.698344 -0.353324 1.301421 10 1 0 -1.291681 1.308855 0.867574 11 6 0 1.800095 -0.184943 2.979516 12 6 0 2.862025 -0.542210 3.404508 13 1 0 3.805523 -0.858447 3.780513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453175 0.000000 3 C 2.368915 1.342188 0.000000 4 O 2.697800 2.262043 1.206142 0.000000 5 C 1.511911 2.391626 3.636749 4.174189 0.000000 6 H 2.140071 3.344609 4.478643 4.805919 1.092219 7 H 2.158712 2.655037 3.944562 4.588011 1.091215 8 H 2.159638 2.653799 3.902683 4.601706 1.091167 9 H 1.091150 2.070913 2.591956 2.660149 2.174841 10 H 1.090880 2.076241 2.659513 2.641869 2.172894 11 C 3.642804 2.304952 1.449618 2.343855 4.671717 12 C 4.789125 3.397371 2.646986 3.445269 5.696970 13 H 5.824118 4.413131 3.710437 4.465284 6.655341 6 7 8 9 10 6 H 0.000000 7 H 1.769669 0.000000 8 H 1.770486 1.771340 0.000000 9 H 2.514197 3.079727 2.522165 0.000000 10 H 2.510060 2.519759 3.078929 1.765344 0.000000 11 C 5.635814 4.837354 4.718819 3.883739 4.031229 12 C 6.706029 5.786101 5.626794 5.025497 5.207279 13 H 7.687502 6.695054 6.511678 6.057524 6.258107 11 12 13 11 C 0.000000 12 C 1.198314 0.000000 13 H 2.262067 1.063754 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4046306 1.4882449 1.2280860 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3848793077 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000188 0.000430 -0.000140 Rot= 1.000000 -0.000103 0.000017 -0.000096 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) = -344.634976234 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0039 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 6 0.000632843 0.002877281 -0.000523440 2 8 -0.001764164 -0.006055980 0.001153022 3 6 0.002747998 0.006716454 -0.001379732 4 8 -0.001617965 -0.003534064 0.000752595 5 6 0.000003566 -0.000000528 -0.000000523 6 1 -0.000000637 0.000000131 0.000000332 7 1 -0.000000768 -0.000000104 0.000000326 8 1 -0.000000630 -0.000000414 0.000000252 9 1 0.000001184 -0.000000864 0.000000497 10 1 -0.000000938 -0.000001483 -0.000000085 11 6 0.000000581 0.000001881 -0.000003752 12 6 -0.000001709 -0.000004059 0.000000802 13 1 0.000000640 0.000001747 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.006716454 RMS 0.001756378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004745522 RMS 0.000863490 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 59 out of 61 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= -2.15D-08 DEPred=-2.48D-08 R= 8.69D-01 Trust test= 8.69D-01 RLast= 1.89D-03 DXMaxT set to 4.61D-01 ITU= 0 1 0 Eigenvalues --- 0.00210 0.00264 0.01218 0.02423 0.04085 Eigenvalues --- 0.04552 0.04728 0.04926 0.05058 0.06484 Eigenvalues --- 0.08059 0.10294 0.13567 0.13891 0.14671 Eigenvalues --- 0.16634 0.18023 0.21913 0.23307 0.24498 Eigenvalues --- 0.28864 0.32198 0.33678 0.34280 0.34356 Eigenvalues --- 0.34673 0.35197 0.35518 0.38050 0.45171 Eigenvalues --- 0.91008 1.060661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.56633965D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97656 0.02344 Iteration 1 RMS(Cart)= 0.00004550 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74610 -0.00000 -0.00000 -0.00001 -0.00001 2.74609 R2 2.85710 -0.00000 -0.00000 0.00000 0.00000 2.85710 R3 2.06197 0.00000 -0.00000 0.00000 0.00000 2.06198 R4 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R5 2.53637 0.00000 0.00000 0.00000 0.00001 2.53637 R6 2.27928 0.00000 0.00000 0.00000 0.00000 2.27928 R7 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R8 2.06400 0.00000 -0.00000 0.00000 0.00000 2.06400 R9 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R10 2.06201 0.00000 -0.00000 -0.00000 -0.00000 2.06201 R11 2.26448 -0.00000 -0.00000 0.00000 0.00000 2.26449 R12 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A1 1.87645 -0.00000 0.00000 -0.00001 -0.00001 1.87644 A2 1.88707 -0.00000 -0.00000 -0.00001 -0.00001 1.88706 A3 1.89469 0.00000 -0.00000 0.00002 0.00002 1.89471 A4 1.96048 0.00000 0.00000 -0.00001 -0.00001 1.96048 A5 1.95800 0.00000 -0.00000 0.00001 0.00001 1.95801 A6 1.88502 -0.00000 0.00000 -0.00000 0.00000 1.88503 A7 2.02132 0.00000 0.00000 0.00002 0.00002 2.02133 A8 2.18298 0.00002 0.00000 0.00002 0.00002 2.18300 A9 1.94156 -0.00003 -0.00001 -0.00002 -0.00003 1.94154 A10 2.15803 0.00008 0.00000 0.00001 0.00001 2.15804 A11 1.91070 -0.00000 0.00000 -0.00001 -0.00001 1.91069 A12 1.93762 0.00000 -0.00000 0.00000 0.00000 1.93762 A13 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A14 1.89000 0.00000 -0.00000 -0.00000 -0.00000 1.89000 A15 1.89134 0.00000 0.00000 -0.00000 -0.00000 1.89134 A16 1.89396 0.00000 -0.00000 0.00001 0.00001 1.89397 A17 3.19499 0.00000 0.00000 0.00000 0.00001 3.19499 A18 3.14033 -0.00000 -0.00000 -0.00001 -0.00002 3.14031 A19 3.13329 0.00000 0.00001 0.00008 0.00009 3.13338 A20 3.13969 -0.00000 -0.00001 -0.00015 -0.00016 3.13953 D1 -3.06583 0.00000 -0.00002 0.00004 0.00002 -3.06581 D2 -0.94535 -0.00000 -0.00002 0.00002 -0.00000 -0.94535 D3 1.09548 -0.00000 -0.00002 0.00002 0.00000 1.09548 D4 3.14029 -0.00000 -0.00001 0.00000 -0.00000 3.14028 D5 -1.05720 -0.00000 -0.00001 -0.00000 -0.00001 -1.05721 D6 1.05209 -0.00000 -0.00001 0.00001 0.00000 1.05209 D7 1.06636 0.00000 -0.00000 0.00002 0.00002 1.06638 D8 -3.13113 0.00000 -0.00000 0.00002 0.00002 -3.13111 D9 -1.02183 0.00000 -0.00000 0.00003 0.00003 -1.02181 D10 -1.06106 0.00000 -0.00001 0.00002 0.00002 -1.06104 D11 1.02464 0.00000 -0.00001 0.00002 0.00001 1.02465 D12 3.13393 0.00000 -0.00001 0.00003 0.00002 3.13396 D13 -0.20944 0.00475 0.00000 0.00000 0.00000 -0.20944 D14 2.96857 0.00264 0.00000 -0.00001 -0.00001 2.96856 D15 -3.10082 -0.00236 0.00000 -0.00002 -0.00001 -3.10083 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-3.179629D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4532 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5119 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3422 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2061 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4496 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1983 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0638 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5128 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.1212 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.5577 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.3273 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.1853 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0039 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8129 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0757 -DE/DX = 0.0 ! ! A9 A(2,3,11) 111.2434 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.646 -DE/DX = 0.0001 ! ! A11 A(1,5,6) 109.4748 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.0173 -DE/DX = 0.0 ! ! A13 A(1,5,8) 111.0946 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.2893 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.3659 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5158 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 183.0593 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 179.9275 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.5242 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.8908 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -175.6589 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -54.1644 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 62.7665 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.9253 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.5732 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.2804 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.0982 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4004 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.5467 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.794 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.7074 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.5611 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -12.0 -DE/DX = 0.0047 ! ! D14 D(1,2,3,11) 170.0864 -DE/DX = 0.0026 ! ! D15 D(2,3,4,11) -177.6639 -DE/DX = -0.0024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02655546 RMS(Int)= 0.00913832 Iteration 2 RMS(Cart)= 0.00047452 RMS(Int)= 0.00913245 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00913245 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00913245 Iteration 1 RMS(Cart)= 0.00949932 RMS(Int)= 0.00326481 Iteration 2 RMS(Cart)= 0.00339697 RMS(Int)= 0.00362033 Iteration 3 RMS(Cart)= 0.00121444 RMS(Int)= 0.00389486 Iteration 4 RMS(Cart)= 0.00043415 RMS(Int)= 0.00400741 Iteration 5 RMS(Cart)= 0.00015520 RMS(Int)= 0.00404928 Iteration 6 RMS(Cart)= 0.00005548 RMS(Int)= 0.00406445 Iteration 7 RMS(Cart)= 0.00001983 RMS(Int)= 0.00406990 Iteration 8 RMS(Cart)= 0.00000709 RMS(Int)= 0.00407185 Iteration 9 RMS(Cart)= 0.00000253 RMS(Int)= 0.00407255 Iteration 10 RMS(Cart)= 0.00000091 RMS(Int)= 0.00407280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013070 0.277555 0.710276 2 8 0 0.322070 0.029064 1.227472 3 6 0 0.487630 0.238528 2.542840 4 8 0 -0.344593 0.705461 3.280670 5 6 0 -1.016167 -0.116672 -0.749335 6 1 0 -2.008688 0.056492 -1.171155 7 1 0 -0.295225 0.474883 -1.316038 8 1 0 -0.770142 -1.172757 -0.871428 9 1 0 -1.719891 -0.308856 1.299543 10 1 0 -1.249641 1.332992 0.852421 11 6 0 1.803837 -0.182974 2.980309 12 6 0 2.874016 -0.518467 3.402389 13 1 0 3.824850 -0.815249 3.775797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453217 0.000000 3 C 2.368947 1.342191 0.000000 4 O 2.690146 2.262205 1.206240 0.000000 5 C 1.511916 2.391628 3.636755 4.167476 0.000000 6 H 2.140072 3.344637 4.478672 4.796782 1.092253 7 H 2.158747 2.655042 3.944574 4.602752 1.091259 8 H 2.159677 2.653805 3.902683 4.576976 1.091214 9 H 1.091196 2.070988 2.592020 2.616324 2.174871 10 H 1.090926 2.076335 2.659601 2.666327 2.172938 11 C 3.646930 2.305001 1.449636 2.344202 4.676223 12 C 4.794847 3.397423 2.647018 3.445614 5.703663 13 H 5.830704 4.413195 3.710481 4.465643 6.663353 6 7 8 9 10 6 H 0.000000 7 H 1.769745 0.000000 8 H 1.770561 1.771424 0.000000 9 H 2.514206 3.079802 2.522193 0.000000 10 H 2.510072 2.519817 3.079018 1.765423 0.000000 11 C 5.641573 4.826741 4.737184 3.906083 4.018680 12 C 6.714810 5.770128 5.654510 5.056667 5.189873 13 H 7.698210 6.675795 6.545110 6.093638 6.237911 11 12 13 11 C 0.000000 12 C 1.198328 0.000000 13 H 2.262094 1.063767 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4416741 1.4861273 1.2271243 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4014132464 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.44D-06 NBF= 225 NBsUse= 224 1.00D-06 EigRej= 9.97D-07 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000423 0.017337 0.001807 Rot= 0.999926 -0.008169 0.000868 -0.008953 Ang= -1.39 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) = -344.635491667 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0039 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 6 0.000353275 0.001023202 -0.000066880 2 8 -0.000589804 -0.002059729 0.000643347 3 6 -0.000164085 0.000092630 -0.000223342 4 8 -0.000213276 -0.000544574 0.000025012 5 6 0.000120897 0.000155919 -0.000079627 6 1 0.000022462 -0.000024178 0.000021249 7 1 -0.000013249 -0.000044777 -0.000041679 8 1 -0.000028504 0.000033375 0.000028419 9 1 -0.000024198 0.000175949 -0.000116772 10 1 0.000142915 0.000065669 0.000159023 11 6 0.000496097 0.001064243 -0.000327474 12 6 -0.000063086 0.000113226 -0.000028765 13 1 -0.000039443 -0.000050956 0.000007489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059729 RMS 0.000460351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002375734 RMS 0.000458445 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00210 0.00264 0.01218 0.02423 0.04085 Eigenvalues --- 0.04552 0.04727 0.04925 0.05058 0.06484 Eigenvalues --- 0.08057 0.10293 0.13567 0.13891 0.14665 Eigenvalues --- 0.16634 0.18004 0.21918 0.23307 0.24498 Eigenvalues --- 0.28863 0.32197 0.33678 0.34280 0.34356 Eigenvalues --- 0.34673 0.35195 0.35518 0.38050 0.45185 Eigenvalues --- 0.91008 1.060661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01820042D-04 EMin= 2.10210015D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02086682 RMS(Int)= 0.00031221 Iteration 2 RMS(Cart)= 0.00068449 RMS(Int)= 0.00003171 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00003171 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74618 -0.00026 0.00000 -0.00069 -0.00069 2.74550 R2 2.85711 0.00004 0.00000 0.00001 0.00001 2.85712 R3 2.06206 -0.00014 0.00000 -0.00025 -0.00025 2.06181 R4 2.06155 0.00005 0.00000 0.00006 0.00006 2.06161 R5 2.53637 -0.00043 0.00000 -0.00086 -0.00086 2.53551 R6 2.27946 -0.00005 0.00000 0.00005 0.00005 2.27951 R7 2.73941 -0.00008 0.00000 0.00012 0.00012 2.73953 R8 2.06406 -0.00003 0.00000 -0.00013 -0.00013 2.06393 R9 2.06218 -0.00001 0.00000 -0.00006 -0.00006 2.06212 R10 2.06210 -0.00004 0.00000 -0.00005 -0.00005 2.06205 R11 2.26451 -0.00012 0.00000 -0.00013 -0.00013 2.26438 R12 2.01023 -0.00002 0.00000 -0.00005 -0.00005 2.01018 A1 1.87641 -0.00004 0.00000 0.00013 0.00013 1.87654 A2 1.88708 0.00015 0.00000 0.00156 0.00156 1.88864 A3 1.89472 -0.00019 0.00000 -0.00225 -0.00225 1.89248 A4 1.96047 0.00003 0.00000 -0.00002 -0.00002 1.96045 A5 1.95801 0.00010 0.00000 0.00082 0.00082 1.95883 A6 1.88503 -0.00006 0.00000 -0.00029 -0.00029 1.88474 A7 2.02131 -0.00021 0.00000 -0.00051 -0.00051 2.02080 A8 2.18311 -0.00004 0.00000 0.00038 0.00026 2.18336 A9 1.94160 -0.00008 0.00000 -0.00068 -0.00080 1.94080 A10 2.15843 0.00013 0.00000 0.00056 0.00044 2.15886 A11 1.91066 -0.00002 0.00000 0.00017 0.00017 1.91083 A12 1.93761 0.00010 0.00000 0.00041 0.00041 1.93802 A13 1.93896 -0.00005 0.00000 -0.00019 -0.00019 1.93877 A14 1.89002 -0.00002 0.00000 0.00017 0.00017 1.89020 A15 1.89136 0.00000 0.00000 -0.00044 -0.00044 1.89091 A16 1.89397 -0.00002 0.00000 -0.00013 -0.00013 1.89384 A17 3.19499 0.00008 0.00000 0.00054 0.00054 3.19553 A18 3.14031 0.00003 0.00000 -0.00019 -0.00019 3.14012 A19 3.13338 0.00004 0.00000 -0.00733 -0.00733 3.12604 A20 3.13953 0.00007 0.00000 0.00297 0.00297 3.14250 D1 -3.06581 -0.00013 0.00000 -0.03900 -0.03900 -3.10480 D2 -0.94536 -0.00003 0.00000 -0.03806 -0.03805 -0.98342 D3 1.09550 -0.00012 0.00000 -0.03877 -0.03877 1.05673 D4 3.14028 0.00011 0.00000 0.00017 0.00017 3.14046 D5 -1.05721 0.00014 0.00000 0.00075 0.00075 -1.05646 D6 1.05210 0.00015 0.00000 0.00073 0.00073 1.05283 D7 1.06639 -0.00007 0.00000 -0.00182 -0.00182 1.06457 D8 -3.13111 -0.00004 0.00000 -0.00124 -0.00124 -3.13235 D9 -1.02180 -0.00003 0.00000 -0.00126 -0.00126 -1.02306 D10 -1.06104 -0.00010 0.00000 -0.00203 -0.00203 -1.06307 D11 1.02465 -0.00007 0.00000 -0.00144 -0.00144 1.02321 D12 3.13396 -0.00006 0.00000 -0.00146 -0.00146 3.13249 D13 -0.10472 0.00180 0.00000 0.00000 0.00000 -0.10472 D14 3.02682 0.00238 0.00000 0.02865 0.02864 3.05546 D15 3.13033 0.00064 0.00000 0.03208 0.03209 -3.12076 Item Value Threshold Converged? Maximum Force 0.001537 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.072311 0.001800 NO RMS Displacement 0.020798 0.001200 NO Predicted change in Energy=-5.123428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016412 0.264370 0.713013 2 8 0 0.311783 -0.009201 1.234398 3 6 0 0.484649 0.226428 2.543920 4 8 0 -0.333149 0.733675 3.271230 5 6 0 -1.016864 -0.111824 -0.751358 6 1 0 -2.004289 0.080630 -1.176584 7 1 0 -0.284092 0.475617 -1.306997 8 1 0 -0.785775 -1.169868 -0.884897 9 1 0 -1.736050 -0.317722 1.290690 10 1 0 -1.236653 1.321614 0.867668 11 6 0 1.803663 -0.186575 2.981249 12 6 0 2.877332 -0.509779 3.403863 13 1 0 3.830845 -0.797366 3.777566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452854 0.000000 3 C 2.367878 1.341735 0.000000 4 O 2.689157 2.261965 1.206264 0.000000 5 C 1.511921 2.391456 3.637006 4.166959 0.000000 6 H 2.140150 3.344412 4.478641 4.796064 1.092183 7 H 2.159018 2.654958 3.934796 4.585756 1.091227 8 H 2.159525 2.653901 3.914129 4.593663 1.091189 9 H 1.091064 2.071708 2.607334 2.645014 2.174761 10 H 1.090958 2.074418 2.640479 2.634217 2.173545 11 C 3.647063 2.304052 1.449699 2.344550 4.679030 12 C 4.795959 3.396940 2.646967 3.445425 5.708677 13 H 5.832210 4.412789 3.710400 4.465346 6.669439 6 7 8 9 10 6 H 0.000000 7 H 1.769774 0.000000 8 H 1.770199 1.771292 0.000000 9 H 2.513579 3.079862 2.522372 0.000000 10 H 2.511628 2.520367 3.079328 1.765154 0.000000 11 C 5.644420 4.815213 4.755958 3.924889 3.998172 12 C 6.720068 5.758282 5.678691 5.077960 5.168284 13 H 7.704757 6.663781 6.571948 6.115957 6.215876 11 12 13 11 C 0.000000 12 C 1.198261 0.000000 13 H 2.262002 1.063743 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4626464 1.4848858 1.2264097 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4209416562 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.29D-06 NBF= 225 NBsUse= 224 1.00D-06 EigRej= 9.97D-07 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.004711 -0.024921 0.001727 Rot= 0.999991 0.003377 -0.000538 0.002496 Ang= 0.49 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) = -344.635541833 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0039 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 6 0.000438544 0.001485901 -0.000305338 2 8 -0.001053157 -0.003029571 0.000694893 3 6 0.001412012 0.003416407 -0.000826152 4 8 -0.000725268 -0.001857155 0.000376692 5 6 0.000044072 -0.000023299 -0.000020081 6 1 -0.000012712 0.000005022 0.000010000 7 1 -0.000006733 -0.000004202 0.000006884 8 1 -0.000006608 -0.000002867 0.000001425 9 1 -0.000016462 0.000007350 0.000002834 10 1 -0.000026410 -0.000023124 0.000012305 11 6 -0.000062686 0.000057555 0.000045324 12 6 0.000007681 -0.000051561 0.000007623 13 1 0.000007726 0.000019545 -0.000006410 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416407 RMS 0.000902226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002423846 RMS 0.000441855 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 60 out of 61 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-05 DEPred=-5.12D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 7.7545D-01 2.4023D-01 Trust test= 9.79D-01 RLast= 8.01D-02 DXMaxT set to 4.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00265 0.01221 0.02422 0.04086 Eigenvalues --- 0.04551 0.04702 0.04934 0.05057 0.06484 Eigenvalues --- 0.08065 0.10293 0.13562 0.13893 0.14667 Eigenvalues --- 0.16634 0.18027 0.21919 0.23313 0.24500 Eigenvalues --- 0.28867 0.32196 0.33678 0.34280 0.34358 Eigenvalues --- 0.34673 0.35196 0.35516 0.38050 0.45148 Eigenvalues --- 0.90994 1.060721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.38099171D-07 EMin= 2.14645796D-03 Quartic linear search produced a step of -0.01482. Iteration 1 RMS(Cart)= 0.00131138 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74550 -0.00000 0.00001 -0.00005 -0.00004 2.74546 R2 2.85712 0.00001 -0.00000 0.00004 0.00004 2.85716 R3 2.06181 0.00001 0.00000 0.00001 0.00002 2.06183 R4 2.06161 -0.00002 -0.00000 -0.00002 -0.00002 2.06159 R5 2.53551 -0.00003 0.00001 -0.00012 -0.00010 2.53541 R6 2.27951 -0.00006 -0.00000 -0.00001 -0.00001 2.27950 R7 2.73953 -0.00004 -0.00000 -0.00016 -0.00016 2.73937 R8 2.06393 0.00001 0.00000 0.00003 0.00003 2.06396 R9 2.06212 -0.00001 0.00000 -0.00003 -0.00003 2.06209 R10 2.06205 0.00000 0.00000 -0.00001 -0.00001 2.06204 R11 2.26438 0.00002 0.00000 0.00002 0.00002 2.26441 R12 2.01018 -0.00000 0.00000 -0.00000 -0.00000 2.01018 A1 1.87654 -0.00004 -0.00000 -0.00010 -0.00010 1.87644 A2 1.88864 0.00002 -0.00002 0.00017 0.00014 1.88878 A3 1.89248 0.00002 0.00003 0.00012 0.00015 1.89263 A4 1.96045 -0.00000 0.00000 -0.00005 -0.00005 1.96040 A5 1.95883 0.00002 -0.00001 0.00017 0.00016 1.95899 A6 1.88474 -0.00002 0.00000 -0.00030 -0.00029 1.88445 A7 2.02080 -0.00001 0.00001 -0.00006 -0.00005 2.02075 A8 2.18336 -0.00007 -0.00000 -0.00028 -0.00028 2.18308 A9 1.94080 0.00010 0.00001 0.00047 0.00048 1.94128 A10 2.15886 -0.00001 -0.00001 -0.00020 -0.00020 2.15866 A11 1.91083 -0.00002 -0.00000 -0.00017 -0.00017 1.91066 A12 1.93802 0.00000 -0.00001 0.00006 0.00006 1.93808 A13 1.93877 0.00000 0.00000 -0.00002 -0.00001 1.93876 A14 1.89020 0.00001 -0.00000 0.00004 0.00004 1.89024 A15 1.89091 0.00001 0.00001 0.00001 0.00002 1.89093 A16 1.89384 0.00000 0.00000 0.00007 0.00007 1.89391 A17 3.19553 -0.00003 -0.00001 -0.00036 -0.00036 3.19517 A18 3.14012 -0.00001 0.00000 -0.00006 -0.00005 3.14007 A19 3.12604 0.00001 0.00011 0.00112 0.00123 3.12727 A20 3.14250 -0.00002 -0.00004 -0.00204 -0.00208 3.14042 D1 -3.10480 0.00002 0.00058 0.00238 0.00296 -3.10185 D2 -0.98342 0.00000 0.00056 0.00236 0.00292 -0.98049 D3 1.05673 -0.00000 0.00057 0.00216 0.00274 1.05947 D4 3.14046 -0.00001 -0.00000 0.00049 0.00049 3.14095 D5 -1.05646 -0.00001 -0.00001 0.00048 0.00046 -1.05599 D6 1.05283 -0.00000 -0.00001 0.00060 0.00059 1.05342 D7 1.06457 -0.00000 0.00003 0.00038 0.00041 1.06497 D8 -3.13235 -0.00000 0.00002 0.00036 0.00038 -3.13197 D9 -1.02306 0.00000 0.00002 0.00048 0.00050 -1.02256 D10 -1.06307 0.00001 0.00003 0.00067 0.00070 -1.06236 D11 1.02321 0.00001 0.00002 0.00065 0.00068 1.02388 D12 3.13249 0.00001 0.00002 0.00078 0.00080 3.13329 D13 -0.10472 0.00242 -0.00000 0.00000 -0.00000 -0.10472 D14 3.05546 0.00134 -0.00042 0.00030 -0.00013 3.05534 D15 -3.12076 -0.00121 -0.00048 0.00033 -0.00015 -3.12091 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005666 0.001800 NO RMS Displacement 0.001311 0.001200 NO Predicted change in Energy=-1.304844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016082 0.265374 0.712798 2 8 0 0.312301 -0.007631 1.233945 3 6 0 0.484539 0.225732 2.543900 4 8 0 -0.334255 0.730676 3.271681 5 6 0 -1.016846 -0.112056 -0.751278 6 1 0 -2.004330 0.080448 -1.176384 7 1 0 -0.283984 0.474645 -1.307551 8 1 0 -0.786235 -1.170312 -0.883936 9 1 0 -1.735582 -0.316293 1.291089 10 1 0 -1.236613 1.322640 0.866800 11 6 0 1.803634 -0.186462 2.981464 12 6 0 2.877287 -0.510025 3.403878 13 1 0 3.831152 -0.796736 3.777355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452835 0.000000 3 C 2.367778 1.341681 0.000000 4 O 2.688732 2.261747 1.206257 0.000000 5 C 1.511943 2.391369 3.636820 4.166572 0.000000 6 H 2.140056 3.344282 4.478403 4.795543 1.092199 7 H 2.159067 2.654684 3.935258 4.586659 1.091212 8 H 2.159533 2.654059 3.913294 4.592080 1.091186 9 H 1.091072 2.071802 2.606198 2.642463 2.174755 10 H 1.090946 2.074500 2.641635 2.635929 2.173667 11 C 3.647164 2.304317 1.449612 2.344341 4.679103 12 C 4.795986 3.397081 2.646912 3.445405 5.708587 13 H 5.832261 4.412928 3.710346 4.465345 6.669362 6 7 8 9 10 6 H 0.000000 7 H 1.769798 0.000000 8 H 1.770221 1.771325 0.000000 9 H 2.513573 3.079878 2.522170 0.000000 10 H 2.511381 2.520793 3.079404 1.764963 0.000000 11 C 5.644425 4.815689 4.755702 3.924319 3.999036 12 C 6.719944 5.758539 5.678268 5.077398 5.169100 13 H 7.704663 6.663859 6.571717 6.115626 6.216536 11 12 13 11 C 0.000000 12 C 1.198273 0.000000 13 H 2.262014 1.063742 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4636793 1.4849000 1.2264676 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4270642167 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.27D-06 NBF= 225 NBsUse= 224 1.00D-06 EigRej= 9.93D-07 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= 0.000361 0.001569 -0.000146 Rot= 1.000000 -0.000340 0.000061 -0.000280 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) = -344.635541935 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0039 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 6 0.000415949 0.001431997 -0.000310556 2 8 -0.000997003 -0.003051226 0.000672775 3 6 0.001333801 0.003451838 -0.000787193 4 8 -0.000752330 -0.001823624 0.000429353 5 6 0.000005256 0.000001683 -0.000003934 6 1 -0.000001503 -0.000000816 -0.000000412 7 1 -0.000001773 -0.000000158 0.000001877 8 1 -0.000001994 -0.000000220 0.000001723 9 1 0.000001532 -0.000002403 -0.000000389 10 1 0.000000926 -0.000000200 0.000000533 11 6 -0.000001725 -0.000018813 -0.000002623 12 6 0.000001742 0.000019820 -0.000002519 13 1 -0.000002877 -0.000007878 0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451838 RMS 0.000898252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416657 RMS 0.000439792 Search for a local minimum. Step number 3 out of a maximum of 57 on scan point 60 out of 61 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= -1.02D-07 DEPred=-1.30D-07 R= 7.78D-01 Trust test= 7.78D-01 RLast= 5.86D-03 DXMaxT set to 4.61D-01 ITU= 0 1 0 Eigenvalues --- 0.00223 0.00266 0.01417 0.02423 0.04081 Eigenvalues --- 0.04536 0.04723 0.04882 0.05054 0.06438 Eigenvalues --- 0.08080 0.10294 0.13491 0.13891 0.14631 Eigenvalues --- 0.16634 0.18020 0.21948 0.23221 0.24383 Eigenvalues --- 0.28870 0.32204 0.33679 0.34246 0.34338 Eigenvalues --- 0.34673 0.35197 0.35651 0.38050 0.45135 Eigenvalues --- 0.91023 1.061261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.21777070D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84658 0.15342 Iteration 1 RMS(Cart)= 0.00017983 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74546 -0.00000 0.00001 -0.00001 -0.00001 2.74545 R2 2.85716 0.00000 -0.00001 0.00001 0.00000 2.85716 R3 2.06183 0.00000 -0.00000 0.00001 0.00000 2.06183 R4 2.06159 -0.00000 0.00000 -0.00001 -0.00001 2.06158 R5 2.53541 0.00000 0.00002 -0.00001 0.00001 2.53542 R6 2.27950 0.00001 0.00000 0.00000 0.00000 2.27950 R7 2.73937 -0.00000 0.00002 -0.00003 -0.00000 2.73937 R8 2.06396 0.00000 -0.00000 0.00001 0.00000 2.06396 R9 2.06209 -0.00000 0.00000 -0.00001 -0.00001 2.06208 R10 2.06204 -0.00000 0.00000 -0.00000 -0.00000 2.06204 R11 2.26441 -0.00000 -0.00000 -0.00000 -0.00000 2.26440 R12 2.01018 0.00000 0.00000 -0.00000 0.00000 2.01018 A1 1.87644 0.00000 0.00002 -0.00002 0.00000 1.87644 A2 1.88878 -0.00000 -0.00002 -0.00000 -0.00003 1.88875 A3 1.89263 -0.00000 -0.00002 0.00004 0.00001 1.89264 A4 1.96040 -0.00000 0.00001 -0.00003 -0.00002 1.96038 A5 1.95899 0.00000 -0.00002 0.00004 0.00001 1.95901 A6 1.88445 0.00000 0.00004 -0.00003 0.00002 1.88447 A7 2.02075 0.00000 0.00001 0.00001 0.00001 2.02076 A8 2.18308 0.00001 0.00004 -0.00002 0.00002 2.18310 A9 1.94128 -0.00001 -0.00007 0.00005 -0.00003 1.94126 A10 2.15866 0.00002 0.00003 -0.00002 0.00001 2.15867 A11 1.91066 0.00000 0.00003 -0.00003 -0.00000 1.91065 A12 1.93808 -0.00000 -0.00001 0.00001 -0.00000 1.93808 A13 1.93876 -0.00000 0.00000 -0.00001 -0.00001 1.93875 A14 1.89024 0.00000 -0.00001 0.00001 0.00001 1.89024 A15 1.89093 -0.00000 -0.00000 -0.00001 -0.00001 1.89092 A16 1.89391 0.00000 -0.00001 0.00004 0.00002 1.89394 A17 3.19517 0.00000 0.00006 -0.00004 0.00001 3.19518 A18 3.14007 0.00000 0.00001 0.00001 0.00002 3.14009 A19 3.12727 -0.00001 -0.00019 -0.00021 -0.00040 3.12687 A20 3.14042 0.00001 0.00032 0.00033 0.00065 3.14107 D1 -3.10185 -0.00000 -0.00045 0.00008 -0.00038 -3.10222 D2 -0.98049 -0.00000 -0.00045 0.00003 -0.00041 -0.98091 D3 1.05947 -0.00000 -0.00042 0.00002 -0.00040 1.05907 D4 3.14095 -0.00000 -0.00008 0.00004 -0.00003 3.14091 D5 -1.05599 -0.00000 -0.00007 0.00004 -0.00003 -1.05602 D6 1.05342 0.00000 -0.00009 0.00008 -0.00001 1.05341 D7 1.06497 0.00000 -0.00006 0.00007 0.00001 1.06499 D8 -3.13197 0.00000 -0.00006 0.00007 0.00002 -3.13195 D9 -1.02256 0.00000 -0.00008 0.00011 0.00004 -1.02252 D10 -1.06236 -0.00000 -0.00011 0.00010 -0.00001 -1.06237 D11 1.02388 -0.00000 -0.00010 0.00010 -0.00000 1.02388 D12 3.13329 0.00000 -0.00012 0.00014 0.00002 3.13331 D13 -0.10472 0.00242 0.00000 0.00000 0.00000 -0.10472 D14 3.05534 0.00134 0.00002 -0.00009 -0.00007 3.05527 D15 -3.12091 -0.00120 0.00002 -0.00010 -0.00008 -3.12098 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-6.353421D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4528 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5119 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3417 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2063 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4496 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1983 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0637 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5121 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.2191 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.4395 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.3229 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.242 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9709 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7804 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0815 -DE/DX = 0.0 ! ! A9 A(2,3,11) 111.2274 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.6822 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.4726 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.0437 -DE/DX = 0.0 ! ! A13 A(1,5,8) 111.0827 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.3025 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.3423 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5133 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 183.0695 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 179.9127 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 179.1797 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.9328 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.7228 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -56.1782 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 60.7031 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.963 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.504 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.3563 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 61.0185 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4485 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.5882 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.8689 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.6641 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.5244 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -6.0 -DE/DX = 0.0024 ! ! D14 D(1,2,3,11) 175.0579 -DE/DX = 0.0013 ! ! D15 D(2,3,4,11) -178.8149 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02655356 RMS(Int)= 0.00913938 Iteration 2 RMS(Cart)= 0.00047242 RMS(Int)= 0.00913352 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00913352 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00913352 Iteration 1 RMS(Cart)= 0.00949726 RMS(Int)= 0.00326525 Iteration 2 RMS(Cart)= 0.00339595 RMS(Int)= 0.00362076 Iteration 3 RMS(Cart)= 0.00121395 RMS(Int)= 0.00389530 Iteration 4 RMS(Cart)= 0.00043391 RMS(Int)= 0.00400784 Iteration 5 RMS(Cart)= 0.00015509 RMS(Int)= 0.00404970 Iteration 6 RMS(Cart)= 0.00005543 RMS(Int)= 0.00406487 Iteration 7 RMS(Cart)= 0.00001981 RMS(Int)= 0.00407031 Iteration 8 RMS(Cart)= 0.00000708 RMS(Int)= 0.00407226 Iteration 9 RMS(Cart)= 0.00000253 RMS(Int)= 0.00407296 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.00407321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011587 0.278288 0.709196 2 8 0 0.302972 -0.038812 1.240453 3 6 0 0.476867 0.200922 2.549043 4 8 0 -0.363441 0.649285 3.289412 5 6 0 -1.018483 -0.112826 -0.751274 6 1 0 -1.995893 0.112076 -1.183786 7 1 0 -0.261350 0.441008 -1.308816 8 1 0 -0.826597 -1.180170 -0.872702 9 1 0 -1.755299 -0.270823 1.288776 10 1 0 -1.193567 1.344464 0.852061 11 6 0 1.805764 -0.184285 2.981562 12 6 0 2.887390 -0.485814 3.399955 13 1 0 3.848209 -0.753312 3.769881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452877 0.000000 3 C 2.367809 1.341685 0.000000 4 O 2.686121 2.261817 1.206355 0.000000 5 C 1.511949 2.391380 3.636839 4.163776 0.000000 6 H 2.140062 3.344321 4.478442 4.791971 1.092235 7 H 2.159099 2.654706 3.935185 4.604075 1.091254 8 H 2.159566 2.654063 3.913409 4.569968 1.091233 9 H 1.091120 2.071869 2.606412 2.605074 2.174779 10 H 1.090990 2.074592 2.641550 2.667033 2.173714 11 C 3.648985 2.304562 1.449629 2.344155 4.681404 12 C 4.798547 3.397422 2.646937 3.445079 5.712063 13 H 5.835205 4.413301 3.710385 4.464989 6.673512 6 7 8 9 10 6 H 0.000000 7 H 1.769878 0.000000 8 H 1.770289 1.771417 0.000000 9 H 2.513575 3.079947 2.522179 0.000000 10 H 2.511410 2.520844 3.079489 1.765054 0.000000 11 C 5.647172 4.803259 4.772469 3.943879 3.983446 12 C 6.724180 5.739868 5.703633 5.104690 5.147416 13 H 7.709814 6.641389 6.602242 6.147193 6.191434 11 12 13 11 C 0.000000 12 C 1.198285 0.000000 13 H 2.262039 1.063755 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4821787 1.4836764 1.2259999 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4282796036 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.11D-06 NBF= 225 NBsUse= 224 1.00D-06 EigRej= 9.80D-07 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.001327 0.018228 0.003108 Rot= 0.999926 -0.008226 0.000786 -0.008974 Ang= -1.40 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) = -344.635689749 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0039 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 6 -0.000125315 -0.000429884 0.000155484 2 8 0.000335046 0.000987065 -0.000129278 3 6 -0.001273154 -0.003314086 0.000760030 4 8 0.000463142 0.001295817 -0.000350047 5 6 0.000087692 0.000164881 -0.000072985 6 1 0.000016037 -0.000025220 0.000013467 7 1 -0.000011972 -0.000042629 -0.000031498 8 1 -0.000025342 0.000037032 0.000039911 9 1 -0.000030037 0.000142126 -0.000169820 10 1 0.000161679 0.000079223 0.000129042 11 6 0.000450917 0.001070085 -0.000327326 12 6 -0.000018258 0.000086821 -0.000029239 13 1 -0.000030436 -0.000051231 0.000012258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003314086 RMS 0.000682016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001817656 RMS 0.000327318 Search for a local minimum. Step number 1 out of a maximum of 57 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00223 0.00266 0.01417 0.02423 0.04081 Eigenvalues --- 0.04536 0.04722 0.04882 0.05054 0.06439 Eigenvalues --- 0.08079 0.10294 0.13491 0.13891 0.14624 Eigenvalues --- 0.16634 0.17993 0.21953 0.23221 0.24383 Eigenvalues --- 0.28869 0.32203 0.33679 0.34246 0.34338 Eigenvalues --- 0.34673 0.35195 0.35651 0.38050 0.45148 Eigenvalues --- 0.91023 1.061261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00534158D-04 EMin= 2.23232789D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02058732 RMS(Int)= 0.00031253 Iteration 2 RMS(Cart)= 0.00068793 RMS(Int)= 0.00003116 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00003116 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74554 -0.00010 0.00000 -0.00031 -0.00031 2.74523 R2 2.85717 0.00001 0.00000 -0.00006 -0.00006 2.85711 R3 2.06192 -0.00014 0.00000 -0.00025 -0.00025 2.06167 R4 2.06167 0.00007 0.00000 0.00009 0.00009 2.06177 R5 2.53542 -0.00015 0.00000 -0.00021 -0.00021 2.53521 R6 2.27968 -0.00006 0.00000 -0.00009 -0.00009 2.27960 R7 2.73940 -0.00003 0.00000 0.00021 0.00021 2.73961 R8 2.06402 -0.00002 0.00000 -0.00013 -0.00013 2.06390 R9 2.06217 -0.00001 0.00000 -0.00004 -0.00004 2.06214 R10 2.06213 -0.00005 0.00000 -0.00005 -0.00005 2.06208 R11 2.26443 -0.00006 0.00000 -0.00006 -0.00006 2.26437 R12 2.01020 -0.00001 0.00000 -0.00002 -0.00002 2.01018 A1 1.87641 0.00000 0.00000 0.00013 0.00013 1.87654 A2 1.88877 0.00017 0.00000 0.00180 0.00180 1.89057 A3 1.89266 -0.00020 0.00000 -0.00222 -0.00222 1.89044 A4 1.96038 -0.00003 0.00000 -0.00037 -0.00037 1.96001 A5 1.95900 0.00007 0.00000 0.00058 0.00058 1.95958 A6 1.88447 -0.00001 0.00000 0.00006 0.00006 1.88453 A7 2.02074 -0.00004 0.00000 -0.00015 -0.00015 2.02059 A8 2.18305 0.00004 0.00000 0.00059 0.00046 2.18351 A9 1.94157 -0.00013 0.00000 -0.00078 -0.00090 1.94067 A10 2.15820 0.00013 0.00000 0.00092 0.00080 2.15900 A11 1.91062 -0.00000 0.00000 0.00021 0.00021 1.91083 A12 1.93807 0.00009 0.00000 0.00034 0.00034 1.93841 A13 1.93875 -0.00007 0.00000 -0.00021 -0.00021 1.93854 A14 1.89026 -0.00002 0.00000 0.00018 0.00018 1.89044 A15 1.89093 0.00001 0.00000 -0.00033 -0.00033 1.89060 A16 1.89394 -0.00001 0.00000 -0.00020 -0.00020 1.89374 A17 3.19518 0.00004 0.00000 -0.00020 -0.00020 3.19498 A18 3.14009 0.00003 0.00000 -0.00005 -0.00005 3.14004 A19 3.12688 0.00005 0.00000 -0.00477 -0.00477 3.12210 A20 3.14107 0.00007 0.00000 -0.00037 -0.00037 3.14070 D1 -3.10222 -0.00014 0.00000 -0.03928 -0.03928 -3.14150 D2 -0.98092 -0.00007 0.00000 -0.03862 -0.03862 -1.01954 D3 1.05908 -0.00010 0.00000 -0.03877 -0.03877 1.02031 D4 3.14091 0.00011 0.00000 0.00047 0.00047 3.14139 D5 -1.05602 0.00015 0.00000 0.00105 0.00105 -1.05497 D6 1.05341 0.00015 0.00000 0.00088 0.00088 1.05429 D7 1.06499 -0.00008 0.00000 -0.00160 -0.00160 1.06338 D8 -3.13195 -0.00005 0.00000 -0.00103 -0.00103 -3.13298 D9 -1.02252 -0.00004 0.00000 -0.00120 -0.00120 -1.02371 D10 -1.06237 -0.00009 0.00000 -0.00184 -0.00184 -1.06421 D11 1.02387 -0.00006 0.00000 -0.00126 -0.00126 1.02261 D12 3.13331 -0.00006 0.00000 -0.00143 -0.00143 3.13188 D13 -0.00000 -0.00061 0.00000 0.00000 0.00000 0.00000 D14 3.11354 0.00102 0.00000 0.02839 0.02838 -3.14127 D15 3.11018 0.00182 0.00000 0.03176 0.03178 -3.14123 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.069377 0.001800 NO RMS Displacement 0.020578 0.001200 NO Predicted change in Energy=-5.060411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015896 0.265318 0.712452 2 8 0 0.290146 -0.075525 1.249541 3 6 0 0.472778 0.190263 2.551778 4 8 0 -0.353142 0.679214 3.282507 5 6 0 -1.017213 -0.108544 -0.752513 6 1 0 -1.988008 0.134876 -1.189700 7 1 0 -0.248057 0.440582 -1.298089 8 1 0 -0.839585 -1.177029 -0.884865 9 1 0 -1.772556 -0.279090 1.279320 10 1 0 -1.182334 1.332441 0.867099 11 6 0 1.804868 -0.186969 2.981866 12 6 0 2.889989 -0.478551 3.398166 13 1 0 3.853996 -0.736987 3.766199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452716 0.000000 3 C 2.367467 1.341573 0.000000 4 O 2.686212 2.261947 1.206310 0.000000 5 C 1.511918 2.391338 3.636990 4.164486 0.000000 6 H 2.140140 3.344271 4.478525 4.792674 1.092167 7 H 2.159298 2.654515 3.924760 4.588012 1.091235 8 H 2.159368 2.654297 3.924576 4.587947 1.091205 9 H 1.090988 2.072937 2.623159 2.635497 2.174391 10 H 1.091040 2.072879 2.623377 2.635994 2.174131 11 C 3.648494 2.303856 1.449739 2.344710 4.681440 12 C 4.798160 3.396793 2.646997 3.445533 5.712379 13 H 5.834880 4.412723 3.710424 4.465378 6.674007 6 7 8 9 10 6 H 0.000000 7 H 1.769925 0.000000 8 H 1.769999 1.771250 0.000000 9 H 2.512736 3.079783 2.521988 0.000000 10 H 2.512706 2.521175 3.079658 1.765027 0.000000 11 C 5.647252 4.788146 4.788002 3.962968 3.962855 12 C 6.724557 5.722496 5.722059 5.125293 5.125408 13 H 7.710389 6.622728 6.622366 6.168657 6.168625 11 12 13 11 C 0.000000 12 C 1.198254 0.000000 13 H 2.261996 1.063742 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4817956 1.4838290 1.2258788 Standard basis: 6-311+G(2d,p) (5D, 7F) 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4341770981 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.10D-06 NBF= 225 NBsUse= 224 1.00D-06 EigRej= 9.81D-07 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385248/Gau-391063.chk" B after Tr= -0.006162 -0.024335 0.002603 Rot= 0.999991 0.003432 -0.000592 0.002584 Ang= 0.50 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) = -344.635739405 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0039 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 6 0.000013813 0.000055002 0.000008395 2 8 -0.000060040 0.000016127 0.000040303 3 6 0.000125656 0.000012330 -0.000014961 4 8 0.000021010 -0.000046251 -0.000079981 5 6 0.000059558 -0.000019232 -0.000041122 6 1 -0.000020478 0.000002430 0.000008982 7 1 -0.000012507 -0.000005206 0.000014508 8 1 -0.000013421 -0.000002193 0.000007580 9 1 -0.000017812 0.000005672 -0.000005023 10 1 -0.000025198 -0.000024216 0.000017478 11 6 -0.000090301 -0.000022385 0.000054792 12 6 0.000025146 0.000048676 -0.000008819 13 1 -0.000005427 -0.000020753 -0.000002131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125656 RMS 0.000038488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115905 RMS 0.000031273 Search for a local minimum. Step number 2 out of a maximum of 57 on scan point 61 out of 61 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= -4.97D-05 DEPred=-5.06D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 7.7545D-01 2.4001D-01 Trust test= 9.81D-01 RLast= 8.00D-02 DXMaxT set to 4.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00265 0.01413 0.02423 0.04081 Eigenvalues --- 0.04536 0.04707 0.04960 0.05051 0.06439 Eigenvalues --- 0.08085 0.10294 0.13481 0.13892 0.14627 Eigenvalues --- 0.16633 0.18033 0.21957 0.23233 0.24400 Eigenvalues --- 0.28872 0.32202 0.33679 0.34250 0.34339 Eigenvalues --- 0.34673 0.35198 0.35657 0.38050 0.45132 Eigenvalues --- 0.91018 1.061271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.68265449D-07 EMin= 2.24962194D-03 Quartic linear search produced a step of -0.01203. Iteration 1 RMS(Cart)= 0.00036631 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74523 0.00001 0.00000 -0.00002 -0.00001 2.74522 R2 2.85711 0.00002 0.00000 0.00007 0.00007 2.85718 R3 2.06167 0.00001 0.00000 0.00003 0.00003 2.06170 R4 2.06177 -0.00002 -0.00000 -0.00006 -0.00006 2.06171 R5 2.53521 -0.00005 0.00000 -0.00012 -0.00011 2.53509 R6 2.27960 -0.00008 0.00000 -0.00003 -0.00002 2.27957 R7 2.73961 -0.00005 -0.00000 -0.00023 -0.00024 2.73937 R8 2.06390 0.00002 0.00000 0.00005 0.00005 2.06395 R9 2.06214 -0.00002 0.00000 -0.00007 -0.00007 2.06207 R10 2.06208 -0.00000 0.00000 -0.00001 -0.00001 2.06207 R11 2.26437 0.00001 0.00000 0.00000 0.00001 2.26438 R12 2.01018 -0.00000 0.00000 -0.00000 -0.00000 2.01018 A1 1.87654 -0.00003 -0.00000 -0.00011 -0.00011 1.87643 A2 1.89057 0.00002 -0.00002 0.00011 0.00009 1.89066 A3 1.89044 0.00001 0.00003 0.00017 0.00019 1.89063 A4 1.96001 -0.00001 0.00000 -0.00016 -0.00016 1.95985 A5 1.95958 0.00003 -0.00001 0.00025 0.00025 1.95983 A6 1.88453 -0.00002 -0.00000 -0.00025 -0.00025 1.88429 A7 2.02059 -0.00001 0.00000 -0.00001 -0.00001 2.02058 A8 2.18351 -0.00011 -0.00001 -0.00039 -0.00039 2.18312 A9 1.94067 0.00012 0.00001 0.00050 0.00052 1.94119 A10 2.15900 -0.00001 -0.00001 -0.00011 -0.00012 2.15888 A11 1.91083 -0.00002 -0.00000 -0.00019 -0.00019 1.91064 A12 1.93841 -0.00000 -0.00000 0.00005 0.00004 1.93845 A13 1.93854 -0.00001 0.00000 -0.00006 -0.00006 1.93848 A14 1.89044 0.00001 -0.00000 0.00010 0.00009 1.89054 A15 1.89060 0.00001 0.00000 -0.00006 -0.00005 1.89054 A16 1.89374 0.00001 0.00000 0.00017 0.00017 1.89391 A17 3.19498 -0.00004 0.00000 -0.00061 -0.00061 3.19437 A18 3.14004 -0.00000 0.00000 0.00015 0.00015 3.14019 A19 3.12210 -0.00002 0.00006 -0.00134 -0.00128 3.12082 A20 3.14070 0.00002 0.00000 0.00191 0.00191 3.14261 D1 -3.14150 0.00001 0.00047 -0.00034 0.00014 -3.14137 D2 -1.01954 -0.00000 0.00046 -0.00053 -0.00007 -1.01961 D3 1.02031 -0.00001 0.00047 -0.00068 -0.00021 1.02010 D4 3.14139 -0.00001 -0.00001 0.00029 0.00029 -3.14151 D5 -1.05497 -0.00001 -0.00001 0.00032 0.00031 -1.05467 D6 1.05429 0.00000 -0.00001 0.00053 0.00052 1.05481 D7 1.06338 -0.00001 0.00002 0.00033 0.00035 1.06373 D8 -3.13298 -0.00000 0.00001 0.00035 0.00037 -3.13261 D9 -1.02371 0.00000 0.00001 0.00056 0.00057 -1.02314 D10 -1.06421 0.00001 0.00002 0.00058 0.00060 -1.06360 D11 1.02261 0.00001 0.00002 0.00061 0.00062 1.02324 D12 3.13188 0.00002 0.00002 0.00081 0.00083 3.13271 D13 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 D14 -3.14127 -0.00001 -0.00034 0.00006 -0.00028 -3.14155 D15 -3.14123 -0.00002 -0.00038 0.00006 -0.00032 -3.14155 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001047 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-1.414946D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4527 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5119 -DE/DX = 0.0 ! ! R3 R(1,9) 1.091 -DE/DX = 0.0 ! ! R4 R(1,10) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3416 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2063 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.4497 -DE/DX = -0.0001 ! ! R8 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1983 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0637 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5176 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.3217 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.314 -DE/DX = 0.0 ! ! A4 A(5,1,9) 112.3002 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.2757 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9758 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7712 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.1061 -DE/DX = -0.0001 ! ! A9 A(2,3,11) 111.1924 -DE/DX = 0.0001 ! ! A10 A(4,3,11) 123.7015 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.4828 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.0626 -DE/DX = 0.0 ! ! A13 A(1,5,8) 111.0701 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.3145 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.3233 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.5035 -DE/DX = 0.0 ! ! A17 L(3,11,12,7,-1) 183.059 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 179.9111 -DE/DX = 0.0 ! ! A19 L(3,11,12,7,-2) 178.8833 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 179.9488 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.9947 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -58.4153 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 58.4596 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -180.0118 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.4456 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 60.4065 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.9274 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.5065 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.6544 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -60.9747 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.5915 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.4436 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) -179.9815 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -179.9793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -344.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.635739 -0.635542 -0.634976 -0.634026 -0.632753 R1 1.452660 1.452833 1.453131 1.453661 1.454235 R2 1.511964 1.511950 1.511900 1.511818 1.511743 R3 1.091013 1.090951 1.090884 1.090806 1.090683 R4 1.091013 1.091063 1.091157 1.091258 1.091443 R5 1.341539 1.341711 1.342079 1.343135 1.344282 R6 1.206294 1.206251 1.206176 1.205918 1.205657 R7 1.449613 1.449614 1.449628 1.449596 1.449504 R8 1.092195 1.092201 1.092215 1.092236 1.092261 R9 1.091199 1.091186 1.091172 1.091141 1.091119 R10 1.091199 1.091205 1.091212 1.091219 1.091219 R11 1.198260 1.198271 1.198314 1.198383 1.198475 R12 1.063743 1.063741 1.063753 1.063757 1.063763 A1 107.512757 107.511906 107.511260 107.507747 107.513781 A2 108.325920 108.439957 108.560881 108.685567 108.810694 A3 108.326063 108.216852 108.117262 108.023082 107.935631 A4 112.290229 112.244259 112.186213 112.131344 112.078103 A5 112.290147 112.320407 112.329293 112.297545 112.222500 A6 107.960659 107.972905 108.003340 108.065740 108.153813 A7 115.770547 115.781304 115.814535 115.865229 115.954792 A8 125.083105 125.082310 125.073792 125.073613 125.062769 A9 111.221526 111.225147 111.251559 111.261914 111.305912 A10 123.695369 123.683712 123.639921 123.590472 123.509977 A11 109.470701 109.472352 109.473247 109.474342 109.484008 A12 111.065386 111.080879 111.098665 111.098152 111.109800 A13 111.065421 111.043955 111.015016 110.990584 110.947394 A14 108.320700 108.341966 108.364916 108.393062 108.415908 A15 108.320715 108.303165 108.289946 108.280641 108.276754 A16 108.514003 108.514821 108.515812 108.521851 108.525804 A17 183.023782 182.946874 182.824244 182.689023 182.551251 A18 179.929754 179.936451 179.968323 179.994891 180.025084 A19 178.824778 178.507774 178.293949 178.111625 178.054287 A20 180.191897 180.110389 180.154153 180.201786 180.221866 D1 179.999572 177.754463 175.649276 174.211134 173.678666 D2 -58.433298 -60.668557 -62.774215 -64.208430 -64.728988 D3 58.432460 56.214147 54.155593 52.811063 52.414361 D4 179.999823 -179.932020 -179.963289 -179.802204 -179.750818 D5 -60.432302 -60.327007 -60.318077 -60.121660 -60.028347 D6 60.431907 60.534180 60.536783 60.723926 60.800838 D7 60.942675 60.898112 60.752673 60.794973 60.719954 D8 -179.489450 -179.496875 -179.602115 -179.524484 -179.557575 D9 -58.625241 -58.635688 -58.747256 -58.678897 -58.728390 D10 -60.942902 -60.991884 -61.140855 -61.116352 -61.212199 D11 58.624973 58.613129 58.504358 58.564191 58.510272 D12 179.489182 179.474316 179.359217 179.409778 179.339458 D13 0.000000 5.999985 12.000033 18.000009 23.999938 D14 180.002115 -175.050624 -170.084004 -165.042969 -159.898574 D15 180.002370 178.823049 177.666854 176.595270 175.643073 6 7 8 9 10 Eigenvalues -- -0.631216 -0.629499 -0.627698 -0.625884 -0.624101 R1 1.454747 1.455051 1.455000 1.454784 1.454415 R2 1.511626 1.511515 1.511485 1.511463 1.511442 R3 1.090520 1.090335 1.090263 1.090465 1.090870 R4 1.091745 1.092167 1.092595 1.092902 1.093147 R5 1.346030 1.348319 1.350751 1.353236 1.355528 R6 1.205265 1.204775 1.204259 1.203686 1.203087 R7 1.449414 1.449256 1.449040 1.448694 1.448352 R8 1.092276 1.092281 1.092302 1.092336 1.092373 R9 1.091097 1.091102 1.091118 1.091154 1.091160 R10 1.091220 1.091203 1.091178 1.091124 1.091070 R11 1.198590 1.198720 1.198860 1.199007 1.199164 R12 1.063770 1.063779 1.063791 1.063804 1.063818 A1 107.530088 107.587379 107.727385 107.874805 107.955839 A2 108.935255 109.020721 109.020092 108.956726 108.886949 A3 107.816731 107.648297 107.459247 107.379985 107.452447 A4 112.045844 112.030985 111.988403 111.904941 111.809862 A5 112.083938 111.889608 111.698066 111.567033 111.485374 A6 108.304019 108.535110 108.811380 109.018610 109.116922 A7 116.066227 116.214166 116.399221 116.501373 116.505502 A8 125.060030 125.052504 124.996085 124.843150 124.627592 A9 111.351980 111.412634 111.519757 111.686302 111.910658 A10 123.416654 123.318172 123.232380 123.198745 123.188721 A11 109.496751 109.514938 109.536037 109.557921 109.574968 A12 111.110842 111.097883 111.072352 111.032126 110.988968 A13 110.903506 110.866332 110.838764 110.822133 110.804109 A14 108.434167 108.432890 108.416956 108.395135 108.389688 A15 108.280852 108.300107 108.329799 108.369618 108.405825 A16 108.534918 108.550356 108.570086 108.588749 108.604168 A17 182.421780 182.303851 182.167666 181.982042 181.748741 A18 180.053877 180.080617 180.109936 180.143784 180.187348 A19 178.083634 178.211624 178.344826 178.483058 178.537829 A20 180.237003 180.249080 180.269288 180.270347 180.274196 D1 175.126949 179.114036 -175.247822 -171.148338 -169.907147 D2 -63.237506 -59.184131 -53.513594 -49.463696 -48.330116 D3 54.085665 58.366133 64.259239 68.476900 69.729784 D4 -179.558183 -179.169316 -178.724973 -178.399451 -178.356174 D5 -59.804129 -59.413228 -58.991092 -58.703824 -58.683427 D6 61.007567 61.384118 61.795405 62.068023 62.066820 D7 60.767820 61.023145 61.402956 61.761249 61.895454 D8 -179.478127 -179.220767 -178.863163 -178.543124 -178.431799 D9 -58.666431 -58.423421 -58.076666 -57.771277 -57.681552 D10 -61.235211 -61.128066 -60.936880 -60.691823 -60.557159 D11 58.518843 58.628022 58.797001 59.003803 59.115589 D12 179.330539 179.425368 179.583498 179.775651 179.865835 D13 29.999958 35.999932 41.999930 47.999926 53.999935 D14 -154.635407 -149.216466 -143.625620 -137.843957 -131.854383 D15 174.826381 174.186488 173.740962 173.507864 173.507229 11 12 13 14 15 Eigenvalues -- -0.622409 -0.620882 -0.619595 -0.618610 -0.617970 R1 1.453796 1.453225 1.452428 1.452028 1.451100 R2 1.511373 1.511345 1.511323 1.511278 1.511359 R3 1.091372 1.091845 1.092316 1.092695 1.093045 R4 1.093445 1.093745 1.094093 1.094365 1.094677 R5 1.357857 1.359958 1.361843 1.363229 1.364151 R6 1.202368 1.201682 1.200969 1.200290 1.199773 R7 1.448113 1.447872 1.447796 1.447997 1.448204 R8 1.092391 1.092410 1.092418 1.092430 1.092415 R9 1.091158 1.091134 1.091109 1.091075 1.091060 R10 1.091034 1.090987 1.090956 1.090934 1.090912 R11 1.199318 1.199465 1.199592 1.199690 1.199756 R12 1.063834 1.063852 1.063872 1.063893 1.063916 A1 107.979160 107.965437 107.942315 107.916360 107.909182 A2 108.831123 108.758387 108.689740 108.582543 108.493981 A3 107.628293 107.846014 108.096032 108.319467 108.559276 A4 111.725884 111.664703 111.607871 111.576076 111.532612 A5 111.418744 111.366764 111.319552 111.301343 111.269639 A6 109.134263 109.125875 109.082408 109.048600 108.987969 A7 116.432749 116.311984 116.164462 115.968663 115.868004 A8 124.392606 124.146117 123.909392 123.688344 123.474643 A9 112.160110 112.416784 112.673284 112.933919 113.180866 A10 123.192648 123.220101 123.247726 123.257841 123.267580 A11 109.591066 109.600850 109.608162 109.615819 109.624200 A12 110.950094 110.914537 110.886961 110.869560 110.847150 A13 110.784965 110.760234 110.738632 110.714831 110.699976 A14 108.396393 108.409278 108.426991 108.448317 108.464335 A15 108.434957 108.462915 108.483461 108.492199 108.502621 A16 108.612244 108.624088 108.629529 108.634448 108.638145 A17 181.498557 181.236297 180.985538 180.781246 180.594097 A18 180.235944 180.291354 180.350568 180.411047 180.484860 A19 178.590948 178.654559 178.759007 178.853978 179.051463 A20 180.268106 180.256593 180.267092 180.241402 180.242802 D1 -170.367283 -171.697674 -173.589332 -175.666952 -177.743705 D2 -48.910831 -50.366112 -52.380246 -54.573867 -56.758406 D3 69.237241 67.853709 65.889807 63.721493 61.549433 D4 -178.475284 -178.727891 -179.045351 -179.449426 -179.816926 D5 -58.808254 -59.060894 -59.368982 -59.752602 -60.108916 D6 61.913300 61.635269 61.301198 60.896298 60.519833 D7 61.880631 61.763042 61.578640 61.341561 61.112885 D8 -178.452339 -178.569960 -178.744991 -178.961614 -179.179105 D9 -57.730785 -57.873797 -58.074811 -58.312715 -58.550355 D10 -60.485920 -60.511553 -60.565683 -60.723716 -60.821217 D11 59.181109 59.155444 59.110685 58.973109 58.886794 D12 179.902664 179.851607 179.780866 179.622009 179.515543 D13 60.000039 65.999946 71.999961 78.000013 84.000018 D14 -125.650662 -119.213027 -112.606027 -105.871419 -99.099708 D15 173.744021 174.237763 174.916913 175.735535 176.591669 16 17 18 19 20 Eigenvalues -- -0.617689 -0.617751 -0.618116 -0.618731 -0.619537 R1 1.450696 1.450289 1.449977 1.449796 1.449708 R2 1.511365 1.511446 1.511508 1.511583 1.511674 R3 1.093270 1.093432 1.093484 1.093477 1.093424 R4 1.094818 1.094809 1.094659 1.094380 1.093983 R5 1.364307 1.363803 1.362634 1.361022 1.359089 R6 1.199350 1.199196 1.199112 1.199184 1.199410 R7 1.448827 1.449538 1.450434 1.451357 1.452222 R8 1.092422 1.092405 1.092400 1.092392 1.092376 R9 1.091037 1.091035 1.091036 1.091045 1.091067 R10 1.090894 1.090884 1.090879 1.090867 1.090854 R11 1.199779 1.199762 1.199724 1.199666 1.199599 R12 1.063937 1.063958 1.063977 1.063992 1.064008 A1 107.908072 107.915683 107.929010 107.925354 107.906611 A2 108.362396 108.218557 108.086452 107.953299 107.842512 A3 108.745585 108.913690 109.060788 109.187001 109.301299 A4 111.513113 111.496233 111.476397 111.465988 111.453542 A5 111.275459 111.294369 111.308359 111.340483 111.374954 A6 108.950941 108.918165 108.896201 108.883686 108.875422 A7 115.811566 115.910508 116.219387 116.656993 117.215826 A8 123.287956 123.112145 122.924863 122.731989 122.518747 A9 113.423709 113.690946 113.980610 114.302756 114.673222 A10 123.243260 123.171425 123.079354 122.954981 122.799592 A11 109.628442 109.630689 109.635626 109.636885 109.636303 A12 110.840853 110.836536 110.829571 110.826253 110.825428 A13 110.687601 110.687058 110.698136 110.717064 110.741232 A14 108.478766 108.487703 108.492975 108.489656 108.481140 A15 108.502026 108.496564 108.486210 108.478711 108.472727 A16 108.639356 108.638625 108.634387 108.627748 108.618670 A17 180.495607 180.492956 180.576927 180.737715 180.988161 A18 180.554262 180.625955 180.686291 180.734323 180.767077 A19 179.236262 179.470014 179.720556 179.990786 180.253975 A20 180.230231 180.212448 180.232511 180.235811 180.246757 D1 -179.750872 178.367817 176.738752 175.345131 174.270085 D2 -58.865497 -60.845182 -62.565823 -64.049712 -65.212944 D3 59.428411 57.422212 55.682390 54.177978 53.005080 D4 179.766901 179.374180 179.065335 178.810340 178.620538 D5 -60.508416 -60.891317 -61.194827 -61.455216 -61.656475 D6 60.109433 59.722383 59.416285 59.157931 58.960784 D7 60.870093 60.658533 60.514473 60.430479 60.394729 D8 -179.405224 -179.606964 -179.745690 -179.835077 -179.882284 D9 -58.787375 -58.993264 -59.134578 -59.221930 -59.265025 D10 -61.006810 -61.177741 -61.289512 -61.372756 -61.413435 D11 58.717873 58.556762 58.450326 58.361687 58.309553 D12 179.335722 179.170462 179.061438 178.974834 178.926811 D13 90.000025 95.999990 101.999982 108.000027 113.999986 D14 -92.373030 -85.785108 -79.378271 -73.135141 -67.029986 D15 177.396285 178.047025 178.497092 178.767027 178.886533 21 22 23 24 25 Eigenvalues -- -0.620474 -0.621489 -0.622535 -0.623574 -0.624573 R1 1.449676 1.449742 1.449860 1.450100 1.450425 R2 1.511809 1.511910 1.512064 1.512203 1.512342 R3 1.093323 1.093214 1.093073 1.092903 1.092691 R4 1.093528 1.093062 1.092605 1.092215 1.091924 R5 1.357004 1.354892 1.352858 1.350987 1.349344 R6 1.199762 1.200139 1.200576 1.201002 1.201385 R7 1.452957 1.453581 1.454005 1.454253 1.454378 R8 1.092362 1.092340 1.092325 1.092306 1.092290 R9 1.091080 1.091113 1.091122 1.091121 1.091112 R10 1.090849 1.090824 1.090807 1.090788 1.090770 R11 1.199530 1.199468 1.199412 1.199362 1.199318 R12 1.064022 1.064035 1.064046 1.064053 1.064058 A1 107.874215 107.804846 107.715062 107.589097 107.456994 A2 107.757796 107.726662 107.753663 107.863502 108.040588 A3 109.405817 109.493617 109.560885 109.596875 109.583948 A4 111.441317 111.434272 111.422485 111.417226 111.423410 A5 111.403891 111.438350 111.460215 111.475415 111.481774 A6 108.870283 108.855591 108.842878 108.817268 108.778326 A7 117.822848 118.441281 119.008691 119.477981 119.832469 A8 122.290966 122.053619 121.816187 121.592746 121.399020 A9 115.070086 115.476903 115.881239 116.239774 116.526514 A10 122.631005 122.461679 122.295560 122.162088 122.071138 A11 109.632986 109.633865 109.623806 109.613706 109.601443 A12 110.824687 110.821124 110.817757 110.809678 110.802075 A13 110.767271 110.793707 110.823600 110.850868 110.876433 A14 108.475455 108.459741 108.452047 108.446516 108.439993 A15 108.465567 108.470406 108.473819 108.484607 108.500112 A16 108.608728 108.595068 108.582277 108.567664 108.552837 A17 181.297902 181.629914 181.975978 182.277135 182.510153 A18 180.783443 180.788364 180.783586 180.777305 180.771869 A19 180.505583 180.727892 180.894009 180.978382 180.998821 A20 180.264481 180.282200 180.297187 180.310465 180.312800 D1 173.479830 173.258444 173.752052 175.283925 177.522965 D2 -66.083730 -66.369800 -65.925249 -64.408819 -62.138075 D3 52.137569 51.864631 52.346730 53.915859 56.235194 D4 178.478396 178.445285 178.510372 178.697303 178.987763 D5 -61.808263 -61.862538 -61.815553 -61.647011 -61.377247 D6 58.813326 58.757082 58.805630 58.968545 59.231589 D7 60.382960 60.434576 60.528738 60.662431 60.815272 D8 -179.903699 -179.873248 -179.797187 -179.681884 -179.549738 D9 -59.282111 -59.253628 -59.176003 -59.066327 -58.940902 D10 -61.430396 -61.379239 -61.275844 -61.116242 -60.922198 D11 58.282945 58.312937 58.398231 58.539444 58.712792 D12 178.904533 178.932557 179.019415 179.155000 179.321628 D13 119.999976 125.999978 132.000064 138.000035 144.000034 D14 -61.000527 -54.992707 -48.942630 -42.827345 -36.650553 D15 178.923895 178.937884 178.996635 179.123351 179.313067 26 27 28 29 30 Eigenvalues -- -0.625499 -0.626320 -0.626996 -0.627499 -0.627809 R1 1.450752 1.450905 1.450920 1.450868 1.450798 R2 1.512442 1.512615 1.512667 1.512772 1.512841 R3 1.092435 1.092177 1.091964 1.091806 1.091695 R4 1.091750 1.091646 1.091612 1.091590 1.091593 R5 1.347943 1.346785 1.345914 1.345252 1.344864 R6 1.201732 1.202004 1.202240 1.202417 1.202524 R7 1.454403 1.454457 1.454474 1.454491 1.454511 R8 1.092279 1.092263 1.092255 1.092245 1.092232 R9 1.091093 1.091073 1.091032 1.090997 1.090964 R10 1.090776 1.090781 1.090825 1.090859 1.090893 R11 1.199280 1.199248 1.199228 1.199212 1.199204 R12 1.064062 1.064066 1.064067 1.064068 1.064069 A1 107.342405 107.269567 107.223454 107.196632 107.185221 A2 108.250043 108.441992 108.606083 108.747820 108.874787 A3 109.521430 109.424286 109.322663 109.218227 109.107509 A4 111.443159 111.467369 111.482971 111.492400 111.494347 A5 111.482994 111.482350 111.481661 111.482252 111.486037 A6 108.730631 108.689078 108.660481 108.641607 108.631789 A7 120.103749 120.350939 120.551126 120.714906 120.822834 A8 121.239114 121.109744 121.002723 120.925381 120.875515 A9 116.739639 116.903467 117.041638 117.143647 117.212216 A10 122.019631 121.986028 121.955290 121.930829 121.912232 A11 109.594998 109.593497 109.588875 109.591740 109.593406 A12 110.801858 110.805907 110.820676 110.834821 110.849819 A13 110.893910 110.895761 110.899388 110.891186 110.878907 A14 108.437658 108.436240 108.443437 108.451430 108.462026 A15 108.509738 108.518812 108.508009 108.497119 108.486440 A16 108.534484 108.522419 108.511805 108.505661 108.501273 A17 182.681944 182.832596 182.972283 183.092354 183.179939 A18 180.766672 180.754845 180.741121 180.724891 180.712392 A19 180.970262 180.981969 181.005965 181.036389 181.069042 A20 180.307215 180.290540 180.288900 180.292453 180.294773 D1 179.930255 -178.540872 -177.965070 -178.225025 -178.979972 D2 -59.655545 -58.032374 -57.372742 -57.557496 -58.245364 D3 58.746760 60.376316 61.038813 60.853692 60.163861 D4 179.294875 179.534944 179.708519 179.828591 179.918340 D5 -61.077286 -60.837401 -60.648622 -60.507951 -60.394598 D6 59.519917 59.748524 59.936204 60.073102 60.182743 D7 60.927147 60.965101 60.958788 60.917669 60.858828 D8 -179.445013 -179.407244 -179.398353 -179.418873 -179.454110 D9 -58.847811 -58.821319 -58.813527 -58.837820 -58.876769 D10 -60.763818 -60.689079 -60.669151 -60.693077 -60.743339 D11 58.864022 58.938576 58.973708 58.970381 58.943723 D12 179.461224 179.524501 179.558534 179.551435 179.521064 D13 150.000035 156.000010 162.000000 168.000022 174.000017 D14 -30.453378 -24.311269 -18.210992 -12.135274 -6.067808 D15 179.522418 179.672722 179.778510 179.858139 179.928942 31 32 33 34 35 Eigenvalues -- -0.627913 -0.627809 -0.627500 -0.626997 -0.626320 R1 1.450781 1.450798 1.450869 1.450926 1.450931 R2 1.512825 1.512852 1.512769 1.512694 1.512588 R3 1.091626 1.091593 1.091587 1.091608 1.091652 R4 1.091635 1.091695 1.091810 1.091968 1.092177 R5 1.344737 1.344862 1.345251 1.345883 1.346786 R6 1.202557 1.202525 1.202416 1.202250 1.202017 R7 1.454512 1.454510 1.454491 1.454461 1.454430 R8 1.092243 1.092224 1.092248 1.092247 1.092272 R9 1.090930 1.090896 1.090859 1.090822 1.090790 R10 1.090929 1.090966 1.090996 1.091036 1.091055 R11 1.199202 1.199204 1.199213 1.199227 1.199248 R12 1.064069 1.064069 1.064068 1.064066 1.064065 A1 107.184414 107.184907 107.199561 107.220007 107.263216 A2 108.995076 109.108387 109.217972 109.327434 109.430998 A3 108.991927 108.875292 108.746792 108.608848 108.443902 A4 111.490610 111.486684 111.481548 111.479981 111.479785 A5 111.490054 111.492270 111.490921 111.482516 111.466592 A6 108.627894 108.632201 108.642149 108.658809 108.690394 A7 120.858421 120.823486 120.717980 120.552549 120.339361 A8 120.858931 120.874986 120.923713 121.003005 121.110862 A9 117.236172 117.212051 117.145742 117.038512 116.900973 A10 121.904897 121.912927 121.930393 121.958148 121.987453 A11 109.590435 109.593391 109.590042 109.589333 109.591685 A12 110.870546 110.877837 110.892877 110.898313 110.898150 A13 110.868280 110.849059 110.835315 110.817980 110.806968 A14 108.470445 108.488268 108.495973 108.511989 108.509819 A15 108.471113 108.463489 108.451096 108.444143 108.440193 A16 108.500725 108.499930 108.506601 108.510599 108.525686 A17 183.209701 183.188037 183.113839 182.998508 182.879528 A18 180.708024 180.711397 180.724140 180.741820 180.764743 A19 181.084835 181.067829 181.023178 180.943190 180.799855 A20 180.300076 180.310868 180.315660 180.316664 180.292792 D1 -179.943574 179.046809 178.264224 177.970894 178.458556 D2 -59.146055 -60.095933 -60.813751 -61.034335 -60.461669 D3 59.261353 58.314587 57.597347 57.379544 57.953541 D4 179.999255 -179.921417 -179.827880 -179.709539 -179.547203 D5 -60.292149 -60.184233 -60.073844 -59.932664 -59.771610 D6 60.291250 60.390192 60.509855 60.648121 60.820739 D7 60.795857 60.739015 60.692669 60.665449 60.674118 D8 -179.495547 -179.523801 -179.553295 -179.557676 -179.550289 D9 -58.912147 -58.949377 -58.969596 -58.976891 -58.957940 D10 -60.801504 -60.862676 -60.917235 -60.958838 -60.979397 D11 58.907093 58.874508 58.836801 58.818037 58.796196 D12 179.490492 179.448933 179.420500 179.398822 179.388544 D13 -179.999987 -173.999978 -168.000005 -161.999967 -155.999981 D14 0.000846 6.068086 12.139448 18.206501 24.300909 D15 -179.999128 -179.928691 -179.853784 -179.783246 -179.683633 36 37 38 39 40 Eigenvalues -- -0.625500 -0.624572 -0.623574 -0.622535 -0.621489 R1 1.450761 1.450427 1.450109 1.449852 1.449721 R2 1.512459 1.512330 1.512202 1.512071 1.511906 R3 1.091753 1.091928 1.092213 1.092602 1.093051 R4 1.092430 1.092692 1.092905 1.093072 1.093222 R5 1.347946 1.349345 1.350995 1.352859 1.354840 R6 1.201727 1.201386 1.200997 1.200574 1.200165 R7 1.454407 1.454374 1.454263 1.454005 1.453587 R8 1.092274 1.092284 1.092309 1.092324 1.092356 R9 1.090773 1.090771 1.090787 1.090811 1.090826 R10 1.091093 1.091120 1.091119 1.091118 1.091099 R11 1.199280 1.199319 1.199362 1.199411 1.199466 R12 1.064062 1.064060 1.064054 1.064045 1.064032 A1 107.338794 107.456197 107.588506 107.716431 107.810925 A2 109.521306 109.581446 109.594587 109.562195 109.496261 A3 108.252905 108.040652 107.865510 107.752488 107.723551 A4 111.483823 111.483930 111.476892 111.458336 111.437257 A5 111.444080 111.424862 111.416503 111.421517 111.427963 A6 108.729808 108.777816 108.817355 108.844267 108.857448 A7 120.100235 119.832779 119.471968 119.008022 118.441346 A8 121.239789 121.399156 121.593390 121.815862 122.055241 A9 116.735291 116.525634 116.237937 115.880675 115.486052 A10 122.023315 122.071916 122.163285 122.296400 122.451120 A11 109.595776 109.603258 109.613003 109.622732 109.625984 A12 110.892373 110.874896 110.851821 110.823680 110.795572 A13 110.798786 110.803832 110.810382 110.817467 110.825673 A14 108.512753 108.501635 108.483653 108.472114 108.466671 A15 108.437602 108.439414 108.445494 108.454614 108.462810 A16 108.535511 108.549838 108.568623 108.582736 108.597151 A17 182.760721 182.634129 182.422749 182.115614 181.758858 A18 180.783364 180.796604 180.806719 180.814286 180.811124 A19 180.582645 180.273464 179.963853 179.762753 179.643572 A20 180.250818 180.175751 180.097896 180.038390 179.969648 D1 -179.987554 -177.561213 -175.313044 -173.720338 -173.267161 D2 -58.805307 -56.272774 -53.944892 -52.315687 -51.869397 D3 59.597602 62.098511 64.379773 65.958006 66.366933 D4 -179.300219 -178.984415 -178.704099 -178.503801 -178.441342 D5 -59.521984 -59.226149 -58.976377 -58.801813 -58.761648 D6 61.073436 61.379052 61.641493 61.819810 61.864874 D7 60.760428 60.927848 61.111757 61.281051 61.376688 D8 -179.461337 -179.313886 -179.160522 -179.016961 -178.943617 D9 -58.865917 -58.708685 -58.542652 -58.395337 -58.317096 D10 -60.930713 -60.811511 -60.667559 -60.523308 -60.434291 D11 58.847522 58.946755 59.060163 59.178680 59.245404 D12 179.442942 179.551956 179.678033 179.800304 179.871925 D13 -150.000029 -144.000017 -138.000037 -132.000037 -125.999982 D14 30.451912 36.647174 42.827108 48.945967 54.979235 D15 -179.523932 -179.316641 -179.123575 -178.993098 -178.952496 41 42 43 44 45 Eigenvalues -- -0.620474 -0.619537 -0.618731 -0.618116 -0.617751 R1 1.449684 1.449714 1.449812 1.449976 1.450258 R2 1.511799 1.511681 1.511572 1.511508 1.511427 R3 1.093530 1.093991 1.094388 1.094668 1.094826 R4 1.093325 1.093419 1.093484 1.093471 1.093414 R5 1.357000 1.359094 1.361024 1.362638 1.363776 R6 1.199757 1.199423 1.199182 1.199084 1.199128 R7 1.452963 1.452214 1.451363 1.450445 1.449580 R8 1.092362 1.092375 1.092384 1.092410 1.092414 R9 1.090847 1.090857 1.090871 1.090872 1.090886 R10 1.091082 1.091064 1.091048 1.091028 1.091029 R11 1.199530 1.199599 1.199666 1.199726 1.199767 R12 1.064022 1.064008 1.063993 1.063977 1.063958 A1 107.874114 107.908199 107.925614 107.919360 107.917542 A2 109.406660 109.303172 109.186696 109.059405 108.913128 A3 107.757619 107.841240 107.954104 108.090257 108.226420 A4 111.404829 111.372879 111.341293 111.311721 111.288054 A5 111.441534 111.455053 111.467042 111.478724 111.493369 A6 108.868573 108.873879 108.881083 108.897615 108.918642 A7 117.821885 117.205261 116.639021 116.226264 115.936196 A8 122.292198 122.519973 122.732371 122.925741 123.108838 A9 115.067612 114.669794 114.301072 113.980506 113.682046 A10 122.632316 122.801933 122.956548 123.078699 123.183461 A11 109.634381 109.637563 109.637099 109.637725 109.633016 A12 110.765979 110.739382 110.716280 110.698294 110.689145 A13 110.824874 110.823988 110.826030 110.826756 110.833094 A14 108.466280 108.472180 108.479566 108.486841 108.495008 A15 108.474722 108.483041 108.491867 108.488881 108.488193 A16 108.608465 108.619432 108.625543 108.638392 108.638699 A17 181.359807 181.009632 180.725617 180.535730 180.451155 A18 180.810235 180.789023 180.753623 180.698062 180.633031 A19 179.759061 179.927494 180.154770 180.436468 180.738964 A20 179.944766 179.898992 179.870138 179.800425 179.763739 D1 -173.435819 -174.213569 -175.305486 -176.766556 -178.392705 D2 -52.091980 -52.949011 -54.137374 -55.712710 -57.453947 D3 66.127639 65.267480 64.087494 62.538583 60.818154 D4 -178.468051 -178.602169 -178.802560 -179.074011 -179.401869 D5 -58.802015 -58.943447 -59.149446 -59.422740 -59.749210 D6 61.818505 61.672582 61.460255 61.191651 60.863687 D7 61.439205 61.429729 61.380263 61.286643 61.153304 D8 -178.894758 -178.911549 -178.966623 -179.062086 -179.194037 D9 -58.274238 -58.295520 -58.356922 -58.447695 -58.581140 D10 -60.372768 -60.376054 -60.420942 -60.523163 -60.677113 D11 59.293269 59.282668 59.232172 59.128107 58.975546 D12 179.913788 179.898697 179.841873 179.742499 179.588443 D13 -120.000022 -114.000033 -107.999951 -101.999947 -95.999998 D14 60.996131 67.021372 73.120392 79.372925 85.790867 D15 -178.928537 -178.895734 -178.783092 -178.502970 -178.040312 46 47 48 49 50 Eigenvalues -- -0.617688 -0.617969 -0.618609 -0.619595 -0.620883 R1 1.450650 1.451184 1.451820 1.452486 1.453190 R2 1.511374 1.511333 1.511311 1.511307 1.511337 R3 1.094821 1.094658 1.094438 1.094087 1.093753 R4 1.093274 1.093034 1.092715 1.092315 1.091851 R5 1.364291 1.364115 1.363289 1.361818 1.359963 R6 1.199345 1.199759 1.200282 1.200962 1.201675 R7 1.448821 1.448261 1.447925 1.447814 1.447887 R8 1.092415 1.092426 1.092409 1.092425 1.092408 R9 1.090892 1.090919 1.090925 1.090941 1.090993 R10 1.091047 1.091047 1.091090 1.091118 1.091133 R11 1.199779 1.199753 1.199698 1.199592 1.199465 R12 1.063937 1.063915 1.063896 1.063871 1.063853 A1 107.907610 107.908616 107.916330 107.939415 107.965505 A2 108.748318 108.555830 108.334940 108.095788 107.850437 A3 108.361554 108.490878 108.598470 108.687911 108.764998 A4 111.274175 111.272863 111.288201 111.320326 111.364690 A5 111.514157 111.532767 111.571892 111.610468 111.660932 A6 108.949837 108.991359 109.036187 109.083806 109.121240 A7 115.821313 115.862964 115.979159 116.157966 116.311629 A8 123.286785 123.479384 123.683801 123.909142 124.148227 A9 113.423632 113.175998 112.924197 112.675101 112.415462 A10 123.244521 123.267822 123.272393 123.245588 123.218952 A11 109.629952 109.620046 109.615745 109.611310 109.598853 A12 110.689591 110.699417 110.719300 110.739069 110.762682 A13 110.838112 110.852428 110.862045 110.885076 110.915583 A14 108.503023 108.497917 108.501707 108.484942 108.462091 A15 108.476430 108.468569 108.443322 108.419440 108.410515 A16 108.639913 108.637978 108.633221 108.633791 108.622122 A17 180.484258 180.618734 180.839786 181.116812 181.419326 A18 180.555194 180.485656 180.395121 180.319127 180.249802 A19 181.057181 181.231458 181.593297 181.485523 181.460888 A20 179.655824 179.744036 179.254466 179.561612 179.483621 D1 179.728410 177.702441 175.629344 173.572603 171.728002 D2 -59.451109 -61.589135 -63.766025 -65.907404 -67.823317 D3 58.842534 56.719079 54.532070 52.363167 50.397079 D4 -179.774507 179.817838 179.431462 179.045390 178.714814 D5 -60.113595 -60.527748 -60.899737 -61.297040 -61.649112 D6 60.504460 60.103928 59.745598 59.377551 59.046908 D7 60.996905 60.824807 60.694529 60.567370 60.494240 D8 -179.342184 -179.520779 -179.636669 -179.775061 -179.869685 D9 -58.724128 -58.889103 -58.991335 -59.100470 -59.173666 D10 -60.878408 -61.116043 -61.342471 -61.581151 -61.770194 D11 58.782503 58.538371 58.326330 58.076418 57.865881 D12 179.400559 179.170047 178.971665 178.751009 178.561901 D13 -89.999946 -83.999950 -77.999960 -71.999943 -65.999934 D14 92.372738 99.097492 105.866279 112.613867 119.217436 D15 -177.396652 -176.594048 -175.740239 -174.908469 -174.232920 51 52 53 54 55 Eigenvalues -- -0.622410 -0.624101 -0.625883 -0.627698 -0.629499 R1 1.453823 1.454360 1.454756 1.455004 1.455040 R2 1.511392 1.511446 1.511474 1.511480 1.511518 R3 1.093445 1.093164 1.092905 1.092600 1.092181 R4 1.091355 1.090871 1.090470 1.090265 1.090310 R5 1.357855 1.355561 1.353224 1.350774 1.348303 R6 1.202381 1.203069 1.203691 1.204259 1.204776 R7 1.448070 1.448366 1.448694 1.449027 1.449267 R8 1.092401 1.092371 1.092338 1.092304 1.092278 R9 1.091020 1.091075 1.091125 1.091171 1.091216 R10 1.091155 1.091159 1.091150 1.091122 1.091091 R11 1.199320 1.199164 1.199008 1.198860 1.198719 R12 1.063835 1.063818 1.063804 1.063790 1.063780 A1 107.983818 107.963933 107.876712 107.724903 107.583477 A2 107.621905 107.447443 107.380125 107.458854 107.647175 A3 108.826941 108.886806 108.955793 109.020542 109.026360 A4 111.416538 111.482687 111.567792 111.698858 111.883080 A5 111.728279 111.808668 111.903323 111.990342 112.032878 A6 109.139503 109.117791 109.018402 108.810969 108.539241 A7 116.433828 116.508003 116.503990 116.396881 116.227948 A8 124.388393 124.628198 124.842015 124.995666 125.059151 A9 112.153284 111.911056 111.690825 111.519228 111.409161 A10 123.204456 123.188003 123.195244 123.233093 123.314089 A11 109.590033 109.576568 109.558143 109.537601 109.511651 A12 110.785432 110.804055 110.822591 110.839707 110.863756 A13 110.946695 110.988387 111.030889 111.070722 111.102155 A14 108.438388 108.405596 108.370035 108.331431 108.298638 A15 108.392395 108.390079 108.396213 108.413735 108.438683 A16 108.616868 108.603036 108.587858 108.570773 108.547689 A17 181.727412 182.015166 182.269856 182.500719 182.671547 A18 180.183985 180.123282 180.072891 180.031769 180.003832 A19 181.293839 181.026284 180.729573 180.560706 180.425685 A20 179.484688 179.499831 179.533154 179.597094 179.637982 D1 170.290605 169.765122 171.190365 175.240372 -179.190097 D2 -69.317537 -69.873317 -68.432842 -64.267340 -58.452758 D3 48.830932 48.184757 49.507084 53.505028 59.104825 D4 178.463704 178.345087 178.403762 178.712214 179.175732 D5 -61.920998 -62.077202 -62.062769 -61.804559 -61.383219 D6 58.804434 58.671188 58.707430 58.982349 59.411886 D7 60.480526 60.548725 60.694356 60.925682 61.142026 D8 -179.904177 -179.873564 -179.772175 -179.591091 -179.416925 D9 -59.178745 -59.125174 -59.001976 -58.804183 -58.621820 D10 -61.892931 -61.902206 -61.757828 -61.415606 -61.011175 D11 57.722367 57.675504 57.775641 58.067620 58.429874 D12 178.447799 178.423894 178.545840 178.854528 179.224979 D13 -59.999980 -53.999970 -47.999970 -41.999969 -35.999975 D14 125.641531 131.851346 137.845295 143.628154 149.227628 D15 -173.753053 -173.510634 -173.506793 -173.738024 -174.174128 56 57 58 59 60 Eigenvalues -- -0.631216 -0.632753 -0.634026 -0.634976 -0.635542 R1 1.454733 1.454218 1.453664 1.453175 1.452835 R2 1.511634 1.511748 1.511844 1.511911 1.511943 R3 1.091741 1.091440 1.091265 1.091150 1.091072 R4 1.090528 1.090690 1.090796 1.090880 1.090946 R5 1.346033 1.344317 1.343050 1.342188 1.341681 R6 1.205262 1.205647 1.205938 1.206142 1.206257 R7 1.449415 1.449509 1.449571 1.449618 1.449612 R8 1.092277 1.092262 1.092240 1.092219 1.092199 R9 1.091215 1.091216 1.091217 1.091215 1.091212 R10 1.091101 1.091123 1.091142 1.091167 1.091186 R11 1.198589 1.198474 1.198382 1.198314 1.198273 R12 1.063770 1.063763 1.063758 1.063754 1.063742 A1 107.530854 107.515686 107.513680 107.512812 107.512073 A2 107.818145 107.936169 108.030113 108.121212 108.219104 A3 108.934636 108.811509 108.681857 108.557742 108.439545 A4 112.084977 112.222996 112.297053 112.327326 112.322857 A5 112.044085 112.074887 112.126919 112.185337 112.241967 A6 108.303272 108.153436 108.061783 108.003930 107.970857 A7 116.063783 115.958817 115.870898 115.812943 115.780374 A8 125.061325 125.062960 125.069166 125.075735 125.081480 A9 111.352297 111.301368 111.271004 111.243432 111.227392 A10 123.415021 123.514120 123.585879 123.646024 123.682175 A11 109.496352 109.484161 109.477822 109.474771 109.472594 A12 110.903988 110.946466 110.984425 111.017257 111.043690 A13 111.111205 111.111226 111.103852 111.094611 111.082741 A14 108.281589 108.277263 108.280699 108.289261 108.302515 A15 108.432559 108.414833 108.391985 108.365941 108.342269 A16 108.535311 108.525688 108.519778 108.515799 108.513271 A17 182.830380 182.942365 183.021445 183.059272 183.069470 A18 179.977455 179.955933 179.938363 179.927455 179.912655 A19 180.342006 180.139842 179.864984 179.524214 179.179653 A20 179.697175 179.756227 179.806871 179.890758 179.932838 D1 -175.063655 -173.628786 -174.167331 -175.658928 -177.722826 D2 -54.019905 -52.362498 -52.760447 -54.164450 -56.178190 D3 63.302825 64.781138 64.256197 62.766513 60.703086 D4 179.561008 179.767104 179.868360 179.925322 179.962994 D5 -61.003783 -60.784401 -60.659308 -60.573223 -60.504022 D6 59.808983 60.044974 60.183332 60.280394 60.356283 D7 61.235222 61.226322 61.170359 61.098185 61.018540 D8 -179.329569 -179.325182 -179.357308 -179.400360 -179.448476 D9 -58.516803 -58.495808 -58.514668 -58.546744 -58.588171 D10 -60.766308 -60.703341 -60.732175 -60.794020 -60.868891 D11 58.668901 58.745154 58.740157 58.707435 58.664094 D12 179.481667 179.574529 179.582797 179.561052 179.524399 D13 -29.999969 -23.999987 -17.999945 -11.999977 -5.999988 D14 154.635781 159.901751 165.042102 170.086397 175.057935 D15 -174.826058 -175.639120 -176.596702 -177.663942 -178.814895 61 Eigenvalues -- -0.635739 R1 1.452716 R2 1.511918 R3 1.090988 R4 1.091040 R5 1.341573 R6 1.206310 R7 1.449739 R8 1.092167 R9 1.091235 R10 1.091205 R11 1.198254 R12 1.063742 A1 107.517559 A2 108.321677 A3 108.314047 A4 112.300154 A5 112.275696 A6 107.975807 A7 115.771171 A8 125.106053 A9 111.192423 A10 123.701521 A11 109.482764 A12 111.062608 A13 111.070057 A14 108.314463 A15 108.323266 A16 108.503458 A17 183.059015 A18 179.911112 A19 178.883325 A20 179.948792 D1 -179.994749 D2 -58.415349 D3 58.459569 D4 -180.011757 D5 -60.445594 D6 60.406499 D7 60.927378 D8 -179.506459 D9 -58.654366 D10 -60.974682 D11 58.591481 D12 179.443574 D13 0.000054 D14 -179.981508 D15 -179.979336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015896 0.265318 0.712452 2 8 0 0.290146 -0.075525 1.249541 3 6 0 0.472778 0.190263 2.551778 4 8 0 -0.353142 0.679214 3.282507 5 6 0 -1.017213 -0.108544 -0.752513 6 1 0 -1.988008 0.134876 -1.189700 7 1 0 -0.248057 0.440582 -1.298089 8 1 0 -0.839585 -1.177029 -0.884865 9 1 0 -1.772556 -0.279090 1.279320 10 1 0 -1.182334 1.332441 0.867099 11 6 0 1.804868 -0.186969 2.981866 12 6 0 2.889989 -0.478551 3.398166 13 1 0 3.853996 -0.736987 3.766199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452716 0.000000 3 C 2.367467 1.341573 0.000000 4 O 2.686212 2.261947 1.206310 0.000000 5 C 1.511918 2.391338 3.636990 4.164486 0.000000 6 H 2.140140 3.344271 4.478525 4.792674 1.092167 7 H 2.159298 2.654515 3.924760 4.588012 1.091235 8 H 2.159368 2.654297 3.924576 4.587947 1.091205 9 H 1.090988 2.072937 2.623159 2.635497 2.174391 10 H 1.091040 2.072879 2.623377 2.635994 2.174131 11 C 3.648494 2.303856 1.449739 2.344710 4.681440 12 C 4.798160 3.396793 2.646997 3.445533 5.712379 13 H 5.834880 4.412723 3.710424 4.465378 6.674007 6 7 8 9 10 6 H 0.000000 7 H 1.769925 0.000000 8 H 1.769999 1.771250 0.000000 9 H 2.512736 3.079783 2.521988 0.000000 10 H 2.512706 2.521175 3.079658 1.765027 0.000000 11 C 5.647252 4.788146 4.788002 3.962968 3.962855 12 C 6.724557 5.722496 5.722059 5.125293 5.125408 13 H 7.710389 6.622728 6.622366 6.168657 6.168625 11 12 13 11 C 0.000000 12 C 1.198254 0.000000 13 H 2.261996 1.063742 0.000000 Symmetry turned off by external request. Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4817956 1.4838290 1.2258788 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.18483 -19.12889 -10.33196 -10.24049 -10.20101 Alpha occ. eigenvalues -- -10.19832 -10.17797 -1.12595 -1.04005 -0.80756 Alpha occ. eigenvalues -- -0.77726 -0.68981 -0.61937 -0.57311 -0.53915 Alpha occ. eigenvalues -- -0.51098 -0.48996 -0.44531 -0.42576 -0.41163 Alpha occ. eigenvalues -- -0.38080 -0.37286 -0.32577 -0.32296 -0.31315 Alpha occ. eigenvalues -- -0.29387 Alpha virt. eigenvalues -- -0.05826 0.00205 0.00597 0.01410 0.02875 Alpha virt. eigenvalues -- 0.03494 0.03518 0.06028 0.06067 0.06802 Alpha virt. eigenvalues -- 0.07381 0.07906 0.08682 0.09447 0.11997 Alpha virt. eigenvalues -- 0.12545 0.13040 0.13430 0.14858 0.15463 Alpha virt. eigenvalues -- 0.16083 0.16302 0.17628 0.18783 0.19225 Alpha virt. eigenvalues -- 0.19902 0.21843 0.22756 0.22975 0.23796 Alpha virt. eigenvalues -- 0.25412 0.26257 0.27603 0.29006 0.30036 Alpha virt. eigenvalues -- 0.30904 0.33558 0.34338 0.35489 0.38246 Alpha virt. eigenvalues -- 0.38575 0.40367 0.45167 0.45831 0.47359 Alpha virt. eigenvalues -- 0.49939 0.51799 0.52197 0.54007 0.56123 Alpha virt. eigenvalues -- 0.56592 0.56840 0.58151 0.58764 0.60240 Alpha virt. eigenvalues -- 0.60942 0.63008 0.63511 0.67191 0.67912 Alpha virt. eigenvalues -- 0.68122 0.69098 0.70916 0.73139 0.74237 Alpha virt. eigenvalues -- 0.76969 0.78532 0.81250 0.82031 0.85641 Alpha virt. eigenvalues -- 0.86236 0.88816 0.90171 0.91485 0.94274 Alpha virt. eigenvalues -- 0.98673 0.98930 0.99779 1.04747 1.06893 Alpha virt. eigenvalues -- 1.07866 1.09588 1.12086 1.15080 1.15687 Alpha virt. eigenvalues -- 1.16884 1.19040 1.20036 1.21439 1.24288 Alpha virt. eigenvalues -- 1.27237 1.34253 1.35933 1.43011 1.43612 Alpha virt. eigenvalues -- 1.44422 1.50242 1.53949 1.57552 1.59390 Alpha virt. eigenvalues -- 1.60662 1.66595 1.70784 1.73751 1.75044 Alpha virt. eigenvalues -- 1.76991 1.78998 1.88922 1.97095 2.00192 Alpha virt. eigenvalues -- 2.05067 2.06806 2.10258 2.10685 2.12756 Alpha virt. eigenvalues -- 2.14983 2.19864 2.20611 2.27848 2.28827 Alpha virt. eigenvalues -- 2.31756 2.37064 2.37717 2.45038 2.47800 Alpha virt. eigenvalues -- 2.51559 2.54271 2.62085 2.65258 2.66270 Alpha virt. eigenvalues -- 2.68234 2.72033 2.74412 2.79596 2.87130 Alpha virt. eigenvalues -- 2.90427 2.93392 2.96219 2.98393 3.03032 Alpha virt. eigenvalues -- 3.16037 3.17520 3.17544 3.20265 3.21062 Alpha virt. eigenvalues -- 3.22874 3.24923 3.25694 3.29956 3.32454 Alpha virt. eigenvalues -- 3.35689 3.36792 3.38474 3.39437 3.40221 Alpha virt. eigenvalues -- 3.42799 3.49144 3.52606 3.55552 3.59066 Alpha virt. eigenvalues -- 3.60327 3.61139 3.62816 3.66143 3.74301 Alpha virt. eigenvalues -- 3.86931 3.89591 3.96375 4.05806 4.17849 Alpha virt. eigenvalues -- 4.19354 4.22111 4.22456 4.49153 4.79393 Alpha virt. eigenvalues -- 4.97588 5.05339 5.26605 5.39383 5.74071 Alpha virt. eigenvalues -- 6.07723 6.76596 6.87053 6.92191 6.99349 Alpha virt. eigenvalues -- 7.03465 7.10096 7.21213 7.25006 7.42128 Alpha virt. eigenvalues -- 7.49383 23.49334 23.91264 24.01266 24.18129 Alpha virt. eigenvalues -- 24.74159 49.98999 50.00480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.165731 0.108656 -0.047929 -0.042849 0.078150 -0.045697 2 O 0.108656 8.293236 0.215653 -0.060892 -0.027005 0.010491 3 C -0.047929 0.215653 5.135189 0.364115 0.024514 0.003904 4 O -0.042849 -0.060892 0.364115 8.131882 0.017491 0.000407 5 C 0.078150 -0.027005 0.024514 0.017491 5.265257 0.408677 6 H -0.045697 0.010491 0.003904 0.000407 0.408677 0.553273 7 H -0.031789 -0.002430 -0.001942 -0.000255 0.409788 -0.027044 8 H -0.031823 -0.002428 -0.001938 -0.000255 0.409818 -0.027028 9 H 0.431375 -0.035700 -0.004684 -0.000361 -0.047841 -0.003378 10 H 0.431342 -0.035715 -0.004675 -0.000358 -0.047845 -0.003370 11 C -0.166394 -0.065174 -0.363840 -0.005023 -0.012160 0.001165 12 C 0.059086 -0.006076 0.471796 0.002003 0.000105 -0.000096 13 H 0.000421 0.000041 0.016091 -0.000174 0.000050 0.000000 7 8 9 10 11 12 1 C -0.031789 -0.031823 0.431375 0.431342 -0.166394 0.059086 2 O -0.002430 -0.002428 -0.035700 -0.035715 -0.065174 -0.006076 3 C -0.001942 -0.001938 -0.004684 -0.004675 -0.363840 0.471796 4 O -0.000255 -0.000255 -0.000361 -0.000358 -0.005023 0.002003 5 C 0.409788 0.409818 -0.047841 -0.047845 -0.012160 0.000105 6 H -0.027044 -0.027028 -0.003378 -0.003370 0.001165 -0.000096 7 H 0.554567 -0.029786 0.006885 -0.006955 0.001377 -0.000395 8 H -0.029786 0.554534 -0.006935 0.006888 0.001369 -0.000393 9 H 0.006885 -0.006935 0.560504 -0.042550 0.012165 -0.002670 10 H -0.006955 0.006888 -0.042550 0.560579 0.012154 -0.002666 11 C 0.001377 0.001369 0.012165 0.012154 6.151891 -0.072419 12 C -0.000395 -0.000393 -0.002670 -0.002666 -0.072419 5.500723 13 H -0.000000 -0.000000 -0.000001 -0.000001 -0.077873 0.447885 13 1 C 0.000421 2 O 0.000041 3 C 0.016091 4 O -0.000174 5 C 0.000050 6 H 0.000000 7 H -0.000000 8 H -0.000000 9 H -0.000001 10 H -0.000001 11 C -0.077873 12 C 0.447885 13 H 0.458534 Mulliken charges: 1 1 C 0.091720 2 O -0.392656 3 C 0.193746 4 O -0.405730 5 C -0.478999 6 H 0.128696 7 H 0.127978 8 H 0.127977 9 H 0.133190 10 H 0.133172 11 C 0.582761 12 C -0.396883 13 H 0.155026 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358083 2 O -0.392656 3 C 0.193746 4 O -0.405730 5 C -0.094348 11 C 0.582761 12 C -0.241856 Electronic spatial extent (au): = 1543.5863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5697 Y= -0.7068 Z= -1.9516 Tot= 2.1525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9280 YY= -41.5852 ZZ= -49.1635 XY= -0.9742 XZ= 8.3576 YZ= -4.5877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2975 YY= -0.3596 ZZ= -7.9379 XY= -0.9742 XZ= 8.3576 YZ= -4.5877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2029 YYY= -3.3030 ZZZ= -254.9031 XYY= -15.4098 XXY= -9.8467 XXZ= -40.9676 XZZ= 19.9437 YZZ= -20.1537 YYZ= -76.3108 XYZ= -5.0672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.0484 YYYY= -87.1322 ZZZZ= -1580.2540 XXXY= 0.4292 XXXZ= -122.5649 YYYX= 40.9542 YYYZ= -7.4354 ZZZX= -150.4169 ZZZY= -81.2080 XXYY= -111.6092 XXZZ= -203.1556 YYZZ= -263.6747 XXYZ= -40.8810 YYXZ= -92.2936 ZZXY= -10.1952 N-N= 2.724341770981D+02 E-N=-1.350526896730D+03 KE= 3.433056582940D+02 B after Tr= -1.920996 -0.497947 1.346209 Rot= 0.208379 0.561452 -0.000435 0.800844 Ang= 155.95 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 H,5,B7,1,A6,2,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 C,3,B10,4,A9,2,D8,0 C,11,B11,3,A10,4,D9,0 H,12,B12,11,A11,3,D10,0 Variables: B1=1.45271571 B2=1.34157309 B3=1.20630977 B4=1.51191844 B5=1.0921673 B6=1.09123517 B7=1.09120516 B8=1.09098778 B9=1.09103981 B10=1.44973932 B11=1.19825439 B12=1.06374194 A1=115.77117116 A2=125.10605295 A3=107.51755949 A4=109.48276382 A5=111.0626079 A6=111.07005669 A7=108.32167715 A8=108.31404672 A9=123.70152098 A10=176.84225088 A11=179.90641306 D1=0. D2=-179.99474857 D3=179.98824298 D4=-60.4455939 D5=60.40649895 D6=-58.41534948 D7=58.45956909 D8=179.97933587 D9=0.91576865 D10=-146.97264473 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\C5H6O2\ESSELMAN\23-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C5H6O2\\0 ,1\C,-1.0158955048,0.265318138,0.7124519847\O,0.2901460655,-0.07552501 71,1.2495407091\C,0.4727777624,0.190262521,2.5517776327\O,-0.353142157 6,0.6792142494,3.2825072357\C,-1.0172129828,-0.1085442332,-0.752513056 4\H,-1.9880083904,0.134876338,-1.1896996353\H,-0.2480572958,0.44058247 84,-1.2980894378\H,-0.8395853131,-1.1770291993,-0.8848648189\H,-1.7725 562112,-0.2790895419,1.2793198558\H,-1.1823337156,1.3324407356,0.86709 85258\C,1.8048682193,-0.1869686871,2.9818656937\C,2.8899889941,-0.4785 508545,3.3981664702\H,3.8539962828,-0.7369869273,3.7661986281\\Version =ES64L-G16RevC.01\HF=-344.635739,-344.6355416,-344.634976,-344.6340261 ,-344.6327527,-344.631216,-344.6294995,-344.6276985,-344.6258838,-344. 624101,-344.6224092,-344.6208823,-344.6195946,-344.6186096,-344.617969 9,-344.6176888,-344.6177508,-344.6181164,-344.6187313,-344.6195365,-34 4.6204738,-344.621489,-344.6225354,-344.6235741,-344.6245725,-344.6254 992,-344.6263195,-344.626996,-344.6274993,-344.6278088,-344.6279134,-3 44.6278091,-344.6274997,-344.6269968,-344.6263203,-344.6255001,-344.62 45725,-344.6235737,-344.6225351,-344.621489,-344.6204739,-344.6195368, -344.6187314,-344.6181162,-344.6177506,-344.6176885,-344.6179694,-344. 6186093,-344.6195951,-344.6208832,-344.6224099,-344.6241008,-344.62588 31,-344.6276981,-344.6294988,-344.6312156,-344.6327527,-344.6340263,-3 44.6349762,-344.6355419,-344.6357394\RMSD=6.717e-09,6.214e-09,9.821e-0 9,3.397e-09,7.607e-09,5.717e-09,7.200e-09,7.305e-09,5.874e-09,5.076e-0 9,6.684e-09,6.378e-09,3.197e-09,4.138e-09,3.511e-09,5.881e-09,4.905e-0 9,6.675e-09,5.286e-09,4.452e-09,9.883e-09,6.263e-09,4.781e-09,7.515e-0 9,4.085e-09,6.407e-09,5.900e-09,4.425e-09,4.844e-09,7.566e-09,7.728e-0 9,6.193e-09,2.723e-09,8.071e-09,4.142e-09,4.760e-09,4.562e-09,4.269e-0 9,8.255e-09,9.322e-09,5.015e-09,4.682e-09,4.570e-09,4.897e-09,4.917e-0 9,7.133e-09,3.767e-09,6.365e-09,3.797e-09,2.826e-09,2.920e-09,8.930e-0 9,5.824e-09,7.506e-09,8.767e-09,8.405e-09,9.475e-09,8.569e-09,4.336e-0 9,5.282e-09,4.646e-09\PG=C01 [X(C5H6O2)]\\@ The archive entry for this job was punched. REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 9 hours 25 minutes 58.3 seconds. Elapsed time: 0 days 0 hours 36 minutes 33.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 23 07:26:29 2026.