Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200433/Gau-7845.inp" -scrdir="/scratch/webmo-13362/200433/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7846. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------- Anisole ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 2 B4 1 A3 3 D2 0 C 5 B5 2 A4 4 D3 0 C 6 B6 5 A5 4 D4 0 C 1 B7 2 A6 7 D5 0 H 1 B8 2 A7 8 D6 0 H 8 B9 1 A8 7 D7 0 H 7 B10 6 A9 8 D8 0 H 6 B11 5 A10 7 D9 0 H 5 B12 2 A11 6 D10 0 H 4 B13 3 A12 13 D11 0 H 4 B14 3 A13 14 D12 0 H 4 B15 3 A14 14 D13 0 Variables: B1 1.39502 B2 1.36539 B3 1.41957 B4 1.39799 B5 1.38536 B6 1.39476 B7 1.39462 B8 1.08092 B9 1.08397 B10 1.08288 B11 1.08387 B12 1.08297 B13 1.08794 B14 1.09449 B15 1.09449 A1 124.46307 A2 118.39903 A3 119.81416 A4 120.01496 A5 120.59443 A6 119.45965 A7 121.04873 A8 119.02328 A9 120.4246 A10 119.35062 A11 118.6057 A12 105.89004 A13 111.40447 A14 111.40447 D1 0. D2 180. D3 180. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 118.77689 D13 -118.77689 The following ModRedundant input section has been read: D 1 2 3 4 S 42 8.5710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.395 estimate D2E/DX2 ! ! R2 R(1,8) 1.3946 estimate D2E/DX2 ! ! R3 R(1,9) 1.0809 estimate D2E/DX2 ! ! R4 R(2,3) 1.3654 estimate D2E/DX2 ! ! R5 R(2,5) 1.398 estimate D2E/DX2 ! ! R6 R(3,4) 1.4196 estimate D2E/DX2 ! ! R7 R(4,14) 1.0879 estimate D2E/DX2 ! ! R8 R(4,15) 1.0945 estimate D2E/DX2 ! ! R9 R(4,16) 1.0945 estimate D2E/DX2 ! ! R10 R(5,6) 1.3854 estimate D2E/DX2 ! ! R11 R(5,13) 1.083 estimate D2E/DX2 ! ! R12 R(6,7) 1.3948 estimate D2E/DX2 ! ! R13 R(6,12) 1.0839 estimate D2E/DX2 ! ! R14 R(7,8) 1.3875 estimate D2E/DX2 ! ! R15 R(7,11) 1.0829 estimate D2E/DX2 ! ! R16 R(8,10) 1.084 estimate D2E/DX2 ! ! A1 A(2,1,8) 119.4597 estimate D2E/DX2 ! ! A2 A(2,1,9) 121.0487 estimate D2E/DX2 ! ! A3 A(8,1,9) 119.4916 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.4631 estimate D2E/DX2 ! ! A5 A(1,2,5) 119.8142 estimate D2E/DX2 ! ! A6 A(3,2,5) 115.7228 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.399 estimate D2E/DX2 ! ! A8 A(3,4,14) 105.89 estimate D2E/DX2 ! ! A9 A(3,4,15) 111.4045 estimate D2E/DX2 ! ! A10 A(3,4,16) 111.4045 estimate D2E/DX2 ! ! A11 A(14,4,15) 109.3386 estimate D2E/DX2 ! ! A12 A(14,4,16) 109.3386 estimate D2E/DX2 ! ! A13 A(15,4,16) 109.3819 estimate D2E/DX2 ! ! A14 A(2,5,6) 120.015 estimate D2E/DX2 ! ! A15 A(2,5,13) 118.6057 estimate D2E/DX2 ! ! A16 A(6,5,13) 121.3793 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.5944 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.3506 estimate D2E/DX2 ! ! A19 A(7,6,12) 120.0549 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.1593 estimate D2E/DX2 ! ! A21 A(6,7,11) 120.4246 estimate D2E/DX2 ! ! A22 A(8,7,11) 120.4161 estimate D2E/DX2 ! ! A23 A(1,8,7) 120.9575 estimate D2E/DX2 ! ! A24 A(1,8,10) 119.0233 estimate D2E/DX2 ! ! A25 A(7,8,10) 120.0192 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,8,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,8,7) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,8,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 Scan ! ! D10 D(5,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 0.0 estimate D2E/DX2 ! ! D12 D(1,2,5,13) 180.0 estimate D2E/DX2 ! ! D13 D(3,2,5,6) 180.0 estimate D2E/DX2 ! ! D14 D(3,2,5,13) 0.0 estimate D2E/DX2 ! ! D15 D(2,3,4,14) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,4,15) -61.2231 estimate D2E/DX2 ! ! D17 D(2,3,4,16) 61.2231 estimate D2E/DX2 ! ! D18 D(2,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(2,5,6,12) 180.0 estimate D2E/DX2 ! ! D20 D(13,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(13,5,6,12) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,11) 180.0 estimate D2E/DX2 ! ! D24 D(12,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(12,6,7,11) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,1) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,10) 180.0 estimate D2E/DX2 ! ! D28 D(11,7,8,1) 180.0 estimate D2E/DX2 ! ! D29 D(11,7,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of optimizations in scan= 43 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.395019 3 8 0 1.125751 0.000000 2.167658 4 6 0 2.389046 0.000000 1.520142 5 6 0 -1.212954 0.000000 2.090082 6 6 0 -2.410636 0.000000 1.393829 7 6 0 -2.420946 0.000000 -0.000891 8 6 0 -1.214295 0.000000 -0.685887 9 1 0 0.926052 0.000000 -0.557500 10 1 0 -1.206039 0.000000 -1.769828 11 1 0 -3.358741 0.000000 -0.542350 12 1 0 -3.344739 0.000000 1.943586 13 1 0 -1.190114 0.000000 3.172811 14 1 0 3.131408 0.000000 2.315450 15 1 0 2.520751 -0.893151 0.901406 16 1 0 2.520751 0.893151 0.901406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395019 0.000000 3 O 2.442551 1.365388 0.000000 4 C 2.831673 2.392320 1.419574 0.000000 5 C 2.416547 1.397988 2.339990 3.646811 0.000000 6 C 2.784587 2.410636 3.620060 4.801343 1.385356 7 C 2.420946 2.794556 4.157122 5.044756 2.414832 8 C 1.394615 2.409290 3.690329 4.225000 2.775969 9 H 1.080916 2.160996 2.732465 2.541053 3.403680 10 H 2.141687 3.386855 4.576138 4.873247 3.859917 11 H 3.402247 3.877440 5.239733 6.106630 3.396189 12 H 3.868437 3.389425 4.476101 5.749399 2.136812 13 H 3.388672 2.139373 2.524591 3.942296 1.082969 14 H 3.894487 3.263880 2.011095 1.087941 4.350203 15 H 2.822133 2.719477 2.084979 1.094486 4.018858 16 H 2.822133 2.719477 2.084979 1.094486 4.018858 6 7 8 9 10 6 C 0.000000 7 C 1.394758 0.000000 8 C 2.399260 1.387525 0.000000 9 H 3.865381 3.392965 2.144194 0.000000 10 H 3.385230 2.145959 1.083973 2.452662 0.000000 11 H 2.155851 1.082884 2.149245 4.284820 2.478070 12 H 1.083873 2.152761 3.384216 4.949251 4.285263 13 H 2.157417 3.404017 3.858773 4.288750 4.942665 14 H 5.618152 6.016151 5.281397 3.621801 5.958435 15 H 5.035749 5.102179 4.155452 2.338631 4.671421 16 H 5.035749 5.102179 4.155452 2.338631 4.671421 11 12 13 14 15 11 H 0.000000 12 H 2.485975 0.000000 13 H 4.301786 2.480605 0.000000 14 H 7.091478 6.486814 4.405748 0.000000 15 H 6.119687 6.023937 4.441566 1.780489 0.000000 16 H 6.119687 6.023937 4.441566 1.780489 1.786302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Rotational constants (GHZ): 5.0689364 1.5656101 1.2053341 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0352544982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.877081566 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15781 -10.23522 -10.22715 -10.17657 -10.17527 Alpha occ. eigenvalues -- -10.17364 -10.16962 -10.16747 -1.07183 -0.85721 Alpha occ. eigenvalues -- -0.76246 -0.75127 -0.70069 -0.61498 -0.59585 Alpha occ. eigenvalues -- -0.54281 -0.49073 -0.48512 -0.47526 -0.45114 Alpha occ. eigenvalues -- -0.42929 -0.41941 -0.38463 -0.37268 -0.36373 Alpha occ. eigenvalues -- -0.33406 -0.32784 -0.25925 -0.22838 Alpha virt. eigenvalues -- -0.01619 -0.00167 0.00060 0.01419 0.02237 Alpha virt. eigenvalues -- 0.03508 0.03912 0.04438 0.05016 0.06969 Alpha virt. eigenvalues -- 0.07264 0.07429 0.08788 0.09162 0.10933 Alpha virt. eigenvalues -- 0.11599 0.12680 0.13005 0.13367 0.14319 Alpha virt. eigenvalues -- 0.14810 0.15189 0.15217 0.15747 0.17603 Alpha virt. eigenvalues -- 0.17886 0.18320 0.19730 0.20329 0.20547 Alpha virt. eigenvalues -- 0.20997 0.21382 0.22061 0.22599 0.23223 Alpha virt. eigenvalues -- 0.24135 0.24316 0.25447 0.25991 0.27017 Alpha virt. eigenvalues -- 0.27446 0.28334 0.31145 0.32104 0.33155 Alpha virt. eigenvalues -- 0.34871 0.35537 0.36873 0.38292 0.41796 Alpha virt. eigenvalues -- 0.43701 0.46932 0.48692 0.49815 0.51588 Alpha virt. eigenvalues -- 0.51786 0.52237 0.53094 0.53131 0.53549 Alpha virt. eigenvalues -- 0.55304 0.57322 0.57711 0.58685 0.59651 Alpha virt. eigenvalues -- 0.61075 0.61850 0.63276 0.63926 0.64649 Alpha virt. eigenvalues -- 0.64811 0.67525 0.68063 0.69513 0.70671 Alpha virt. eigenvalues -- 0.72461 0.72719 0.74285 0.76962 0.77018 Alpha virt. eigenvalues -- 0.78633 0.79048 0.80197 0.81763 0.82934 Alpha virt. eigenvalues -- 0.83883 0.84717 0.85096 0.86455 0.87181 Alpha virt. eigenvalues -- 0.89163 0.91113 0.97232 0.99904 1.00317 Alpha virt. eigenvalues -- 1.04712 1.05295 1.10189 1.12671 1.14795 Alpha virt. eigenvalues -- 1.15426 1.17300 1.19203 1.22464 1.23799 Alpha virt. eigenvalues -- 1.24377 1.28995 1.30394 1.30861 1.32415 Alpha virt. eigenvalues -- 1.34459 1.35143 1.36330 1.38618 1.40678 Alpha virt. eigenvalues -- 1.43382 1.48552 1.50991 1.51524 1.53565 Alpha virt. eigenvalues -- 1.56603 1.57272 1.58769 1.62827 1.64688 Alpha virt. eigenvalues -- 1.66529 1.67243 1.77836 1.79490 1.80303 Alpha virt. eigenvalues -- 1.83220 1.89529 1.91188 1.93069 1.99816 Alpha virt. eigenvalues -- 2.05310 2.05881 2.15994 2.16016 2.22805 Alpha virt. eigenvalues -- 2.24500 2.24718 2.30198 2.32092 2.34712 Alpha virt. eigenvalues -- 2.37676 2.39042 2.40977 2.50303 2.62385 Alpha virt. eigenvalues -- 2.63462 2.63755 2.64110 2.66196 2.67220 Alpha virt. eigenvalues -- 2.74425 2.75209 2.75727 2.77889 2.79863 Alpha virt. eigenvalues -- 2.84202 2.84565 2.85386 2.87602 2.89796 Alpha virt. eigenvalues -- 2.98068 2.98712 3.05467 3.05946 3.10749 Alpha virt. eigenvalues -- 3.11996 3.13207 3.17562 3.17948 3.22270 Alpha virt. eigenvalues -- 3.25378 3.26556 3.27835 3.29321 3.30658 Alpha virt. eigenvalues -- 3.32088 3.34810 3.35034 3.38264 3.39748 Alpha virt. eigenvalues -- 3.40189 3.44091 3.47447 3.48811 3.56071 Alpha virt. eigenvalues -- 3.57661 3.58894 3.59580 3.60107 3.60301 Alpha virt. eigenvalues -- 3.62738 3.66252 3.74062 3.74901 3.75843 Alpha virt. eigenvalues -- 3.76976 3.82500 3.85375 3.88523 3.91513 Alpha virt. eigenvalues -- 3.93730 3.94849 3.95793 3.97951 4.04445 Alpha virt. eigenvalues -- 4.12862 4.16601 4.25209 4.44600 4.54615 Alpha virt. eigenvalues -- 4.63020 4.81025 4.84213 5.03293 5.26939 Alpha virt. eigenvalues -- 5.49954 5.89766 6.98287 7.03676 7.07892 Alpha virt. eigenvalues -- 7.44373 7.51241 23.67071 23.98707 24.00443 Alpha virt. eigenvalues -- 24.00953 24.10832 24.11416 24.14338 50.04767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.480684 0.051986 0.087295 -0.161982 -1.109744 -0.376741 2 C 0.051986 5.924662 0.484216 -0.095810 0.007530 0.045821 3 O 0.087295 0.484216 8.421231 0.193621 -0.622406 -0.007027 4 C -0.161982 -0.095810 0.193621 4.858040 0.139473 0.013384 5 C -1.109744 0.007530 -0.622406 0.139473 7.267576 0.413687 6 C -0.376741 0.045821 -0.007027 0.013384 0.413687 5.159617 7 C 0.030085 -0.427083 -0.024783 0.002536 0.196847 0.368110 8 C 0.367597 -0.069121 0.035855 -0.044787 -0.495184 0.156145 9 H 0.473741 -0.127844 -0.008664 0.002711 0.000314 -0.006439 10 H -0.063437 0.007904 -0.000340 0.000579 -0.018229 0.033310 11 H 0.045447 -0.007272 0.000254 0.000164 0.026806 -0.082590 12 H -0.006664 0.024054 -0.000569 0.000124 -0.071566 0.432557 13 H 0.042596 -0.052764 0.005064 -0.000027 0.430782 -0.091795 14 H -0.017942 0.025281 -0.053106 0.405732 0.011691 0.000761 15 H 0.033802 -0.048487 -0.032759 0.414704 -0.007456 -0.001327 16 H 0.033802 -0.048487 -0.032759 0.414704 -0.007456 -0.001327 7 8 9 10 11 12 1 C 0.030085 0.367597 0.473741 -0.063437 0.045447 -0.006664 2 C -0.427083 -0.069121 -0.127844 0.007904 -0.007272 0.024054 3 O -0.024783 0.035855 -0.008664 -0.000340 0.000254 -0.000569 4 C 0.002536 -0.044787 0.002711 0.000579 0.000164 0.000124 5 C 0.196847 -0.495184 0.000314 -0.018229 0.026806 -0.071566 6 C 0.368110 0.156145 -0.006439 0.033310 -0.082590 0.432557 7 C 5.137808 0.429015 0.031636 -0.051848 0.442102 -0.070384 8 C 0.429015 5.585656 -0.030168 0.424634 -0.087573 0.025864 9 H 0.031636 -0.030168 0.590056 -0.006601 -0.000430 0.000111 10 H -0.051848 0.424634 -0.006601 0.598818 -0.005704 -0.000477 11 H 0.442102 -0.087573 -0.000430 -0.005704 0.594811 -0.005497 12 H -0.070384 0.025864 0.000111 -0.000477 -0.005497 0.596092 13 H 0.023384 -0.011236 -0.000376 0.000105 -0.000388 -0.006557 14 H -0.000220 -0.002611 0.000250 -0.000002 0.000000 -0.000001 15 H 0.001554 0.014024 -0.001399 0.000042 0.000000 -0.000001 16 H 0.001554 0.014024 -0.001399 0.000042 0.000000 -0.000001 13 14 15 16 1 C 0.042596 -0.017942 0.033802 0.033802 2 C -0.052764 0.025281 -0.048487 -0.048487 3 O 0.005064 -0.053106 -0.032759 -0.032759 4 C -0.000027 0.405732 0.414704 0.414704 5 C 0.430782 0.011691 -0.007456 -0.007456 6 C -0.091795 0.000761 -0.001327 -0.001327 7 C 0.023384 -0.000220 0.001554 0.001554 8 C -0.011236 -0.002611 0.014024 0.014024 9 H -0.000376 0.000250 -0.001399 -0.001399 10 H 0.000105 -0.000002 0.000042 0.000042 11 H -0.000388 0.000000 0.000000 0.000000 12 H -0.006557 -0.000001 -0.000001 -0.000001 13 H 0.571532 -0.000080 0.000103 0.000103 14 H -0.000080 0.551025 -0.028115 -0.028115 15 H 0.000103 -0.028115 0.576205 -0.051475 16 H 0.000103 -0.028115 -0.051475 0.576205 Mulliken charges: 1 1 C 0.089477 2 C 0.305412 3 O -0.445123 4 C -0.143166 5 C -0.162664 6 C -0.056147 7 C -0.090314 8 C -0.312135 9 H 0.084497 10 H 0.081205 11 H 0.079868 12 H 0.082914 13 H 0.089553 14 H 0.135452 15 H 0.130585 16 H 0.130585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.173974 2 C 0.305412 3 O -0.445123 4 C 0.253456 5 C -0.073110 6 C 0.026766 7 C -0.010446 8 C -0.230929 Electronic spatial extent (au): = 1213.9748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0838 Y= 0.0000 Z= -0.7791 Tot= 1.3348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5380 YY= -51.6603 ZZ= -47.8671 XY= 0.0000 XZ= 0.0358 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1504 YY= -4.9718 ZZ= -1.1786 XY= 0.0000 XZ= 0.0358 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.4962 YYY= 0.0000 ZZZ= -141.3236 XYY= 25.9937 XXY= 0.0000 XXZ= -36.1503 XZZ= 13.1503 YZZ= 0.0000 YYZ= -48.4409 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -852.4918 YYYY= -67.4172 ZZZZ= -647.2144 XXXY= 0.0000 XXXZ= -10.7598 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -44.2058 ZZZY= 0.0000 XXYY= -180.8524 XXZZ= -236.8309 YYZZ= -128.9798 XXYZ= 0.0000 YYXZ= -5.6951 ZZXY= 0.0000 N-N= 3.460352544982D+02 E-N=-1.499570345934D+03 KE= 3.454246299187D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000040770 0.000000000 0.000280281 2 6 0.000134960 0.000000000 -0.000263250 3 8 -0.000048333 0.000000000 0.000032680 4 6 -0.000102369 0.000000000 -0.000101519 5 6 -0.000058369 0.000000000 -0.000098923 6 6 0.000074293 0.000000000 0.000285041 7 6 0.000063647 0.000000000 -0.000186380 8 6 -0.000168683 0.000000000 -0.000099113 9 1 0.000026487 0.000000000 -0.000048504 10 1 0.000025044 0.000000000 0.000077049 11 1 0.000025258 0.000000000 0.000032988 12 1 0.000046084 0.000000000 -0.000057351 13 1 -0.000018390 0.000000000 -0.000029260 14 1 0.000027195 0.000000000 -0.000016649 15 1 0.000006973 0.000033472 0.000096454 16 1 0.000006973 -0.000033472 0.000096454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285041 RMS 0.000092293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202690 RMS 0.000056379 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 1 out of 43 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 --- 0.01433 0.02137 0.02145 0.02157 0.02186 Eigenvalues --- 0.02188 0.02204 0.02212 0.02222 0.02241 Eigenvalues --- 0.10053 0.10658 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.23485 0.25000 0.25000 Eigenvalues --- 0.34299 0.34299 0.35052 0.35519 0.35530 Eigenvalues --- 0.35638 0.35648 0.35884 0.42406 0.42503 Eigenvalues --- 0.42525 0.46272 0.46479 0.47200 0.47793 Eigenvalues --- 0.518731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.40907850D-07 EMin= 1.43284997D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074766 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 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 2.63620 -0.00016 0.00000 -0.00036 -0.00036 2.63585 R2 2.63544 0.00009 0.00000 0.00020 0.00020 2.63564 R3 2.04263 0.00005 0.00000 0.00013 0.00013 2.04276 R4 2.58021 -0.00004 0.00000 -0.00007 -0.00007 2.58014 R5 2.64181 -0.00004 0.00000 -0.00010 -0.00010 2.64172 R6 2.68261 -0.00008 0.00000 -0.00018 -0.00018 2.68242 R7 2.05591 0.00000 0.00000 0.00001 0.00001 2.05592 R8 2.06828 -0.00008 0.00000 -0.00023 -0.00023 2.06805 R9 2.06828 -0.00008 0.00000 -0.00023 -0.00023 2.06805 R10 2.61794 -0.00017 0.00000 -0.00037 -0.00037 2.61757 R11 2.04652 -0.00003 0.00000 -0.00008 -0.00008 2.04644 R12 2.63571 0.00010 0.00000 0.00022 0.00022 2.63593 R13 2.04822 -0.00007 0.00000 -0.00019 -0.00019 2.04803 R14 2.62204 -0.00010 0.00000 -0.00019 -0.00019 2.62185 R15 2.04635 -0.00004 0.00000 -0.00011 -0.00011 2.04624 R16 2.04841 -0.00008 0.00000 -0.00022 -0.00022 2.04819 A1 2.08496 0.00002 0.00000 0.00008 0.00008 2.08505 A2 2.11270 0.00002 0.00000 0.00015 0.00015 2.11285 A3 2.08552 -0.00004 0.00000 -0.00024 -0.00024 2.08529 A4 2.17229 0.00020 0.00000 0.00083 0.00083 2.17312 A5 2.09115 -0.00002 0.00000 -0.00011 -0.00011 2.09104 A6 2.01974 -0.00019 0.00000 -0.00073 -0.00073 2.01902 A7 2.06645 0.00005 0.00000 0.00021 0.00021 2.06666 A8 1.84813 0.00003 0.00000 0.00012 0.00012 1.84825 A9 1.94437 0.00000 0.00000 0.00002 0.00002 1.94439 A10 1.94437 0.00000 0.00000 0.00002 0.00002 1.94439 A11 1.90832 -0.00004 0.00000 -0.00035 -0.00035 1.90797 A12 1.90832 -0.00004 0.00000 -0.00035 -0.00035 1.90797 A13 1.90907 0.00006 0.00000 0.00050 0.00050 1.90957 A14 2.09466 0.00006 0.00000 0.00022 0.00022 2.09487 A15 2.07006 -0.00002 0.00000 -0.00002 -0.00002 2.07004 A16 2.11847 -0.00004 0.00000 -0.00020 -0.00020 2.11827 A17 2.10477 -0.00002 0.00000 -0.00009 -0.00009 2.10468 A18 2.08306 0.00003 0.00000 0.00018 0.00018 2.08324 A19 2.09535 -0.00001 0.00000 -0.00009 -0.00009 2.09526 A20 2.07972 -0.00002 0.00000 -0.00005 -0.00005 2.07968 A21 2.10181 -0.00001 0.00000 -0.00011 -0.00011 2.10169 A22 2.10166 0.00003 0.00000 0.00016 0.00016 2.10182 A23 2.11111 -0.00002 0.00000 -0.00005 -0.00005 2.11105 A24 2.07735 -0.00001 0.00000 -0.00011 -0.00011 2.07724 A25 2.09473 0.00003 0.00000 0.00016 0.00016 2.09490 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06854 -0.00003 0.00000 -0.00033 -0.00033 -1.06888 D17 1.06854 0.00003 0.00000 0.00033 0.00033 1.06888 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002160 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-3.704560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000320 0.000000 -0.000631 2 6 0 0.000183 0.000000 1.394198 3 8 0 1.125536 0.000000 2.167350 4 6 0 2.389186 0.000000 1.520739 5 6 0 -1.212553 0.000000 2.089541 6 6 0 -2.410391 0.000000 1.393948 7 6 0 -2.421231 0.000000 -0.000883 8 6 0 -1.214896 0.000000 -0.686231 9 1 0 0.925504 0.000000 -0.558644 10 1 0 -1.206824 0.000000 -1.770057 11 1 0 -3.359242 0.000000 -0.541852 12 1 0 -3.344248 0.000000 1.943923 13 1 0 -1.189423 0.000000 3.172221 14 1 0 3.131106 0.000000 2.316468 15 1 0 2.521454 -0.893209 0.902422 16 1 0 2.521454 0.893209 0.902422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394829 0.000000 3 O 2.442886 1.365351 0.000000 4 C 2.832720 2.392352 1.419478 0.000000 5 C 2.416263 1.397937 2.339383 3.646376 0.000000 6 C 2.784474 2.410574 3.619521 4.801252 1.385160 7 C 2.420912 2.794548 4.157017 5.045339 2.414700 8 C 1.394720 2.409274 3.690602 4.226124 2.775773 9 H 1.080984 2.160974 2.733323 2.542872 3.403552 10 H 2.141617 3.386647 4.576361 4.874488 3.859602 11 H 3.402247 3.877374 5.239562 6.107267 3.395954 12 H 3.868223 3.389309 4.475365 5.749031 2.136663 13 H 3.388356 2.139282 2.523648 3.941299 1.082928 14 H 3.895481 3.263933 2.011106 1.087948 4.349582 15 H 2.823592 2.719646 2.084815 1.094364 4.018691 16 H 2.823592 2.719646 2.084815 1.094364 4.018691 6 7 8 9 10 6 C 0.000000 7 C 1.394873 0.000000 8 C 2.399240 1.387424 0.000000 9 H 3.865334 3.392894 2.144200 0.000000 10 H 3.385189 2.145871 1.083856 2.452416 0.000000 11 H 2.155838 1.082826 2.149201 4.284779 2.478184 12 H 1.083772 2.152727 3.384058 4.949103 4.285118 13 H 2.157086 3.403813 3.858536 4.288621 4.942309 14 H 5.617760 6.016524 5.282418 3.623665 5.959641 15 H 5.036122 5.103325 4.157157 2.340853 4.673332 16 H 5.036122 5.103325 4.157157 2.340853 4.673332 11 12 13 14 15 11 H 0.000000 12 H 2.485820 0.000000 13 H 4.301448 2.480320 0.000000 14 H 7.091869 6.486062 4.404461 0.000000 15 H 6.120976 6.024036 4.440768 1.780176 0.000000 16 H 6.120976 6.024036 4.440768 1.780176 1.786419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Rotational constants (GHZ): 5.0699484 1.5654283 1.2052848 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0405616319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000124 0.000000 -0.000346 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 35509 IAlg= 4 N= 264 NDim= 264 NE2= 126181 trying DSYEV. SCF Done: E(RB3LYP) = -346.877081961 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000057424 0.000000000 0.000124765 2 6 0.000075808 0.000000000 -0.000103410 3 8 -0.000005095 0.000000000 0.000009057 4 6 -0.000051717 0.000000000 -0.000028546 5 6 -0.000100491 0.000000000 -0.000018070 6 6 0.000031457 0.000000000 0.000112585 7 6 0.000047231 0.000000000 -0.000097667 8 6 -0.000099559 0.000000000 -0.000008738 9 1 0.000018019 0.000000000 -0.000011549 10 1 0.000017792 0.000000000 0.000001662 11 1 -0.000002793 0.000000000 0.000001951 12 1 -0.000007529 0.000000000 -0.000016323 13 1 -0.000000221 0.000000000 0.000001862 14 1 0.000016593 0.000000000 0.000006108 15 1 0.000001540 -0.000004444 0.000013157 16 1 0.000001540 0.000004444 0.000013157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124765 RMS 0.000042468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088745 RMS 0.000023103 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 1 out of 43 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= -3.95D-07 DEPred=-3.70D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.72D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.01433 0.02137 0.02146 0.02157 0.02186 Eigenvalues --- 0.02188 0.02204 0.02212 0.02222 0.02241 Eigenvalues --- 0.09735 0.10659 0.14670 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16050 Eigenvalues --- 0.21613 0.22001 0.23056 0.23738 0.30843 Eigenvalues --- 0.33365 0.34299 0.34981 0.35190 0.35527 Eigenvalues --- 0.35629 0.35644 0.36099 0.40019 0.42488 Eigenvalues --- 0.42765 0.45021 0.46548 0.47279 0.49376 Eigenvalues --- 0.519611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.54364377D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07210 -0.07210 Iteration 1 RMS(Cart)= 0.00023910 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 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 2.63585 -0.00009 -0.00003 -0.00024 -0.00026 2.63558 R2 2.63564 0.00006 0.00001 0.00015 0.00016 2.63580 R3 2.04276 0.00002 0.00001 0.00007 0.00008 2.04285 R4 2.58014 -0.00003 -0.00001 -0.00007 -0.00007 2.58007 R5 2.64172 0.00007 -0.00001 0.00014 0.00014 2.64186 R6 2.68242 -0.00002 -0.00001 -0.00006 -0.00008 2.68235 R7 2.05592 0.00001 0.00000 0.00004 0.00004 2.05597 R8 2.06805 0.00000 -0.00002 -0.00002 -0.00004 2.06801 R9 2.06805 0.00000 -0.00002 -0.00002 -0.00004 2.06801 R10 2.61757 -0.00005 -0.00003 -0.00013 -0.00016 2.61741 R11 2.04644 0.00000 -0.00001 0.00000 0.00000 2.04643 R12 2.63593 0.00007 0.00002 0.00018 0.00019 2.63612 R13 2.04803 0.00000 -0.00001 -0.00002 -0.00003 2.04800 R14 2.62185 -0.00004 -0.00001 -0.00010 -0.00012 2.62173 R15 2.04624 0.00000 -0.00001 -0.00001 -0.00001 2.04623 R16 2.04819 0.00000 -0.00002 -0.00003 -0.00004 2.04815 A1 2.08505 0.00000 0.00001 -0.00001 0.00000 2.08504 A2 2.11285 0.00000 0.00001 0.00004 0.00006 2.11291 A3 2.08529 0.00000 -0.00002 -0.00003 -0.00005 2.08523 A4 2.17312 -0.00003 0.00006 -0.00007 -0.00001 2.17312 A5 2.09104 0.00001 -0.00001 0.00002 0.00001 2.09105 A6 2.01902 0.00002 -0.00005 0.00005 0.00000 2.01901 A7 2.06666 -0.00009 0.00001 -0.00036 -0.00035 2.06631 A8 1.84825 0.00002 0.00001 0.00012 0.00013 1.84838 A9 1.94439 0.00000 0.00000 -0.00002 -0.00002 1.94438 A10 1.94439 0.00000 0.00000 -0.00002 -0.00002 1.94438 A11 1.90797 -0.00001 -0.00003 -0.00010 -0.00013 1.90784 A12 1.90797 -0.00001 -0.00003 -0.00010 -0.00013 1.90784 A13 1.90957 0.00001 0.00004 0.00012 0.00016 1.90973 A14 2.09487 0.00001 0.00002 0.00005 0.00006 2.09494 A15 2.07004 -0.00001 0.00000 -0.00004 -0.00004 2.07000 A16 2.11827 0.00000 -0.00001 -0.00001 -0.00002 2.11825 A17 2.10468 -0.00002 -0.00001 -0.00007 -0.00007 2.10461 A18 2.08324 0.00002 0.00001 0.00013 0.00015 2.08339 A19 2.09526 -0.00001 -0.00001 -0.00007 -0.00007 2.09519 A20 2.07968 0.00000 0.00000 0.00001 0.00000 2.07968 A21 2.10169 -0.00001 -0.00001 -0.00007 -0.00008 2.10161 A22 2.10182 0.00001 0.00001 0.00007 0.00008 2.10189 A23 2.11105 0.00000 0.00000 0.00001 0.00001 2.11106 A24 2.07724 -0.00002 -0.00001 -0.00011 -0.00012 2.07712 A25 2.09490 0.00001 0.00001 0.00010 0.00011 2.09501 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06888 0.00000 -0.00002 -0.00006 -0.00009 -1.06897 D17 1.06888 0.00000 0.00002 0.00006 0.00009 1.06897 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-6.065039D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 -DE/DX = -0.0001 ! ! R2 R(1,8) 1.3947 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.081 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3654 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3979 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4195 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0944 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0944 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3852 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3949 -DE/DX = 0.0001 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3874 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0828 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4643 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.0576 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.4781 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.5109 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8079 -DE/DX = 0.0 ! ! A6 A(3,2,5) 115.6812 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.4109 -DE/DX = -0.0001 ! ! A8 A(3,4,14) 105.8969 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.4056 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.4056 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3187 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3187 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4104 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.0274 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.6047 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3679 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5893 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.3609 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0498 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1567 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.4181 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.4252 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.9544 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.017 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0287 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D12 D(1,2,5,13) 180.0 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) 180.0 -DE/DX = 0.0 ! ! D14 D(3,2,5,13) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.2423 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.2423 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) 180.0 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 180.0 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 180.0 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) 180.0 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03309769 RMS(Int)= 0.01146018 Iteration 2 RMS(Cart)= 0.00133659 RMS(Int)= 0.01142668 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.01142668 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01142668 Iteration 1 RMS(Cart)= 0.01355888 RMS(Int)= 0.00466873 Iteration 2 RMS(Cart)= 0.00555111 RMS(Int)= 0.00520163 Iteration 3 RMS(Cart)= 0.00226841 RMS(Int)= 0.00567765 Iteration 4 RMS(Cart)= 0.00092650 RMS(Int)= 0.00590389 Iteration 5 RMS(Cart)= 0.00037835 RMS(Int)= 0.00600085 Iteration 6 RMS(Cart)= 0.00015450 RMS(Int)= 0.00604115 Iteration 7 RMS(Cart)= 0.00006309 RMS(Int)= 0.00605772 Iteration 8 RMS(Cart)= 0.00002576 RMS(Int)= 0.00606451 Iteration 9 RMS(Cart)= 0.00001052 RMS(Int)= 0.00606728 Iteration 10 RMS(Cart)= 0.00000430 RMS(Int)= 0.00606842 Iteration 11 RMS(Cart)= 0.00000175 RMS(Int)= 0.00606888 Iteration 12 RMS(Cart)= 0.00000072 RMS(Int)= 0.00606907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001740 -0.049887 -0.002880 2 6 0 0.001489 -0.024833 1.391721 3 8 0 1.126440 -0.075934 2.163819 4 6 0 2.389396 0.025926 1.523429 5 6 0 -1.210758 -0.000564 2.087911 6 6 0 -2.409112 0.024291 1.393788 7 6 0 -2.421773 0.015473 -0.000984 8 6 0 -1.216816 -0.024122 -0.687314 9 1 0 0.922790 -0.086698 -0.561992 10 1 0 -1.210009 -0.038421 -1.771038 11 1 0 -3.360233 0.033796 -0.540869 12 1 0 -3.342082 0.048473 1.944740 13 1 0 -1.186587 0.001381 3.170566 14 1 0 3.131468 -0.037779 2.316672 15 1 0 2.545460 -0.793896 0.814830 16 1 0 2.497363 0.982790 1.002535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394831 0.000000 3 O 2.442960 1.365379 0.000000 4 C 2.837763 2.392074 1.419695 0.000000 5 C 2.415691 1.398146 2.339644 3.644235 0.000000 6 C 2.784174 2.411103 3.619824 4.800260 1.385091 7 C 2.420916 2.795256 4.157468 5.046909 2.414601 8 C 1.394821 2.409701 3.690866 4.230208 2.775332 9 H 1.081072 2.160930 2.733429 2.551979 3.403150 10 H 2.141595 3.386881 4.576407 4.879894 3.859135 11 H 3.402339 3.878082 5.240001 6.108979 3.395866 12 H 3.867917 3.389790 4.475619 5.746987 2.136691 13 H 3.387810 2.139276 2.523809 3.937172 1.082927 14 H 3.898392 3.263812 2.011208 1.088101 4.348407 15 H 2.776765 2.719567 2.085392 1.094795 4.044661 16 H 2.884926 2.719587 2.085403 1.094795 3.986876 6 7 8 9 10 6 C 0.000000 7 C 1.394857 0.000000 8 C 2.398937 1.387277 0.000000 9 H 3.865096 3.392826 2.144186 0.000000 10 H 3.384953 2.145780 1.083840 2.452132 0.000000 11 H 2.155833 1.082829 2.149195 4.284770 2.478306 12 H 1.083774 2.152649 3.383745 4.948849 4.284891 13 H 2.156857 3.403617 3.858083 4.288265 4.941820 14 H 5.617259 6.017712 5.285045 3.628685 5.963036 15 H 5.054939 5.098434 4.123556 2.242504 4.621796 16 H 5.014509 5.112793 4.202926 2.463905 4.741327 11 12 13 14 15 11 H 0.000000 12 H 2.485718 0.000000 13 H 4.301225 2.480126 0.000000 14 H 7.093155 6.484800 4.401849 0.000000 15 H 6.115571 6.053878 4.484433 1.780631 0.000000 16 H 6.131404 5.988307 4.385774 1.780619 1.787221 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0703091 1.5641590 1.2053154 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0045358762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.77D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000010 -0.025976 -0.001734 Rot= 0.999997 -0.000018 -0.000086 0.002455 Ang= -0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876844527 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000145956 0.001823999 -0.000017160 2 6 -0.000668138 -0.004225343 -0.000096351 3 8 0.000185130 0.002136554 0.000066465 4 6 0.000134356 -0.000962303 -0.000321608 5 6 0.000176233 0.001174263 0.000051894 6 6 -0.000072623 -0.000120804 0.000021850 7 6 -0.000041466 -0.000242051 0.000034619 8 6 0.000150195 0.000060738 -0.000030782 9 1 -0.000026067 0.000312020 0.000013032 10 1 0.000014527 -0.000013163 -0.000012243 11 1 0.000004523 0.000093073 -0.000005968 12 1 0.000001054 0.000002452 -0.000002387 13 1 0.000004757 0.000080978 0.000015308 14 1 -0.000007413 -0.000081085 -0.000100183 15 1 0.000550125 0.000215533 0.000592676 16 1 -0.000551150 -0.000254862 -0.000209161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004225343 RMS 0.000791548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001847418 RMS 0.000377454 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 2 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01433 0.02138 0.02148 0.02157 0.02186 Eigenvalues --- 0.02189 0.02204 0.02212 0.02222 0.02241 Eigenvalues --- 0.09734 0.10660 0.14669 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16050 Eigenvalues --- 0.21610 0.22001 0.23050 0.23729 0.30828 Eigenvalues --- 0.33365 0.34299 0.34981 0.35190 0.35527 Eigenvalues --- 0.35629 0.35644 0.36098 0.40017 0.42488 Eigenvalues --- 0.42762 0.45019 0.46548 0.47279 0.49373 Eigenvalues --- 0.519601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50697116D-04 EMin= 1.43284997D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01749930 RMS(Int)= 0.00030420 Iteration 2 RMS(Cart)= 0.00034472 RMS(Int)= 0.00002452 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002452 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63585 -0.00009 0.00000 -0.00021 -0.00020 2.63564 R2 2.63583 -0.00009 0.00000 -0.00020 -0.00020 2.63563 R3 2.04293 -0.00004 0.00000 -0.00011 -0.00011 2.04281 R4 2.58019 0.00023 0.00000 0.00043 0.00043 2.58062 R5 2.64211 -0.00010 0.00000 -0.00019 -0.00018 2.64193 R6 2.68283 0.00006 0.00000 0.00015 0.00015 2.68299 R7 2.05621 -0.00008 0.00000 -0.00021 -0.00021 2.05601 R8 2.06886 -0.00046 0.00000 -0.00133 -0.00133 2.06754 R9 2.06886 -0.00018 0.00000 -0.00049 -0.00049 2.06838 R10 2.61744 0.00004 0.00000 0.00010 0.00010 2.61754 R11 2.04644 0.00002 0.00000 0.00006 0.00006 2.04649 R12 2.63590 0.00006 0.00000 0.00015 0.00015 2.63605 R13 2.04804 0.00000 0.00000 0.00002 0.00002 2.04805 R14 2.62157 0.00012 0.00000 0.00026 0.00025 2.62183 R15 2.04625 0.00000 0.00000 0.00001 0.00001 2.04626 R16 2.04816 0.00001 0.00000 0.00005 0.00005 2.04821 A1 2.08553 -0.00004 0.00000 -0.00023 -0.00023 2.08530 A2 2.11266 0.00003 0.00000 0.00013 0.00013 2.11278 A3 2.08500 0.00002 0.00000 0.00010 0.00010 2.08510 A4 2.17320 -0.00006 0.00000 0.00001 -0.00011 2.17309 A5 2.08997 0.00017 0.00000 0.00086 0.00074 2.09071 A6 2.01910 -0.00006 0.00000 0.00026 0.00015 2.01925 A7 2.06597 0.00024 0.00000 0.00084 0.00084 2.06681 A8 1.84799 0.00007 0.00000 0.00040 0.00040 1.84839 A9 1.94447 0.00069 0.00000 0.00415 0.00415 1.94863 A10 1.94449 -0.00062 0.00000 -0.00375 -0.00375 1.94074 A11 1.90794 -0.00047 0.00000 -0.00324 -0.00324 1.90470 A12 1.90792 0.00036 0.00000 0.00254 0.00254 1.91046 A13 1.90973 -0.00002 0.00000 -0.00012 -0.00011 1.90962 A14 2.09546 -0.00007 0.00000 -0.00030 -0.00031 2.09515 A15 2.06973 0.00003 0.00000 0.00010 0.00010 2.06984 A16 2.11799 0.00004 0.00000 0.00021 0.00021 2.11820 A17 2.10464 -0.00005 0.00000 -0.00012 -0.00014 2.10450 A18 2.08338 0.00002 0.00000 0.00005 0.00005 2.08344 A19 2.09516 0.00003 0.00000 0.00008 0.00009 2.09524 A20 2.07945 0.00003 0.00000 0.00027 0.00024 2.07969 A21 2.10170 -0.00001 0.00000 -0.00010 -0.00011 2.10160 A22 2.10202 -0.00002 0.00000 -0.00012 -0.00012 2.10190 A23 2.11112 -0.00003 0.00000 -0.00009 -0.00010 2.11101 A24 2.07708 0.00000 0.00000 -0.00003 -0.00003 2.07705 A25 2.09499 0.00003 0.00000 0.00013 0.00013 2.09512 D1 3.11517 0.00057 0.00000 0.01122 0.01122 3.12638 D2 0.02166 -0.00066 0.00000 -0.01840 -0.01840 0.00326 D3 -0.02888 0.00055 0.00000 0.00882 0.00882 -0.02006 D4 -3.12238 -0.00069 0.00000 -0.02080 -0.02080 3.14000 D5 -0.00889 0.00022 0.00000 0.00502 0.00502 -0.00387 D6 3.13583 0.00014 0.00000 0.00346 0.00346 3.13929 D7 3.13512 0.00024 0.00000 0.00738 0.00738 -3.14069 D8 -0.00335 0.00017 0.00000 0.00582 0.00582 0.00247 D9 0.14959 -0.00185 0.00000 0.00000 0.00000 0.14959 D10 -3.03833 -0.00065 0.00000 0.02855 0.02854 -3.00979 D11 -0.02146 0.00070 0.00000 0.02023 0.02023 -0.00123 D12 3.12341 0.00055 0.00000 0.01503 0.01503 3.13844 D13 -3.11909 -0.00042 0.00000 -0.00684 -0.00684 -3.12593 D14 0.02578 -0.00058 0.00000 -0.01204 -0.01205 0.01373 D15 3.14159 -0.00051 0.00000 -0.04064 -0.04065 3.10095 D16 -1.06904 -0.00066 0.00000 -0.04205 -0.04205 -1.11109 D17 1.06905 -0.00064 0.00000 -0.04191 -0.04191 1.02714 D18 0.00828 -0.00029 0.00000 -0.00856 -0.00855 -0.00027 D19 -3.13576 -0.00020 0.00000 -0.00573 -0.00573 -3.14148 D20 -3.13668 -0.00013 0.00000 -0.00321 -0.00320 -3.13988 D21 0.00247 -0.00004 0.00000 -0.00038 -0.00038 0.00209 D22 0.00457 -0.00016 0.00000 -0.00487 -0.00487 -0.00029 D23 3.14035 0.00010 0.00000 0.00385 0.00385 -3.13899 D24 -3.13456 -0.00025 0.00000 -0.00771 -0.00771 3.14092 D25 0.00121 0.00001 0.00000 0.00100 0.00100 0.00222 D26 -0.00426 0.00020 0.00000 0.00664 0.00664 0.00238 D27 3.13418 0.00027 0.00000 0.00821 0.00821 -3.14080 D28 -3.14003 -0.00006 0.00000 -0.00208 -0.00208 3.14108 D29 -0.00160 0.00001 0.00000 -0.00050 -0.00050 -0.00210 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.074787 0.001800 NO RMS Displacement 0.017503 0.001200 NO Predicted change in Energy=-7.600282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002182 -0.056406 -0.003934 2 6 0 0.001047 -0.046997 1.390753 3 8 0 1.126837 -0.095996 2.162165 4 6 0 2.389197 0.025068 1.523763 5 6 0 -1.210121 -0.006242 2.087858 6 6 0 -2.408693 0.026133 1.394316 7 6 0 -2.421881 0.018836 -0.000539 8 6 0 -1.217261 -0.020987 -0.687717 9 1 0 0.922245 -0.086227 -0.563513 10 1 0 -1.210768 -0.026412 -1.771553 11 1 0 -3.360359 0.046635 -0.540003 12 1 0 -3.341206 0.057700 1.945686 13 1 0 -1.185112 -0.002607 3.170521 14 1 0 3.129701 0.001797 2.320529 15 1 0 2.575415 -0.805855 0.836790 16 1 0 2.468436 0.971561 0.979811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394723 0.000000 3 O 2.442998 1.365607 0.000000 4 C 2.838871 2.392936 1.419776 0.000000 5 C 2.416036 1.398050 2.339862 3.643387 0.000000 6 C 2.784459 2.410852 3.620012 4.799636 1.385144 7 C 2.420871 2.794746 4.157388 5.046781 2.414621 8 C 1.394715 2.409355 3.690834 4.230756 2.775624 9 H 1.081011 2.160857 2.733364 2.553635 3.403404 10 H 2.141508 3.386606 4.576394 4.880728 3.859464 11 H 3.402255 3.877581 5.239942 6.108763 3.395876 12 H 3.868219 3.389626 4.475924 5.746007 2.136779 13 H 3.388124 2.139279 2.524007 3.935513 1.082958 14 H 3.900668 3.264252 2.011493 1.087991 4.346062 15 H 2.812916 2.740458 2.087796 1.094093 4.066305 16 H 2.851039 2.700804 2.082673 1.094537 3.964297 6 7 8 9 10 6 C 0.000000 7 C 1.394936 0.000000 8 C 2.399290 1.387412 0.000000 9 H 3.865342 3.392810 2.144101 0.000000 10 H 3.385337 2.146004 1.083869 2.452078 0.000000 11 H 2.155847 1.082836 2.149247 4.284729 2.478466 12 H 1.083783 2.152780 3.384103 4.949123 4.285290 13 H 2.157055 3.403774 3.858416 4.288468 4.942198 14 H 5.615361 6.017284 5.286411 3.632948 5.965367 15 H 5.083736 5.133634 4.162275 2.282911 4.663279 16 H 4.985182 5.077792 4.165352 2.427235 4.701329 11 12 13 14 15 11 H 0.000000 12 H 2.485787 0.000000 13 H 4.301408 2.480444 0.000000 14 H 7.092639 6.481996 4.397740 0.000000 15 H 6.152699 6.081265 4.498118 1.777924 0.000000 16 H 6.094274 5.959866 4.369969 1.781920 1.786366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0684288 1.5640540 1.2054319 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9932527218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.77D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000233 -0.004365 -0.000587 Rot= 0.999999 -0.001424 -0.000069 0.000595 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876928116 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000112978 0.001071525 0.000066480 2 6 -0.000222616 -0.001202035 0.000006955 3 8 0.000037271 0.001166731 0.000108362 4 6 -0.000067075 -0.000386704 -0.000146818 5 6 0.000095521 -0.000258558 0.000012758 6 6 -0.000039554 -0.000165230 -0.000043492 7 6 0.000001112 0.000162035 0.000032073 8 6 0.000016461 -0.000072425 -0.000023058 9 1 0.000089052 -0.000101519 0.000021331 10 1 -0.000008649 -0.000009243 0.000009387 11 1 0.000003780 -0.000043973 -0.000003563 12 1 0.000005079 0.000044967 -0.000016624 13 1 0.000003532 0.000064726 -0.000016723 14 1 -0.000008754 0.000105299 0.000027276 15 1 -0.000020492 -0.000206172 0.000060681 16 1 0.000002356 -0.000169425 -0.000095023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202035 RMS 0.000305301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269024 RMS 0.000221725 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 2 out of 43 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= -8.36D-05 DEPred=-7.60D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 5.0454D-01 2.7336D-01 Trust test= 1.10D+00 RLast= 9.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00953 0.02128 0.02155 0.02181 0.02188 Eigenvalues --- 0.02204 0.02210 0.02220 0.02240 0.02799 Eigenvalues --- 0.09732 0.10637 0.14671 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16049 0.16555 Eigenvalues --- 0.21613 0.22000 0.23069 0.23742 0.30988 Eigenvalues --- 0.33386 0.34368 0.35042 0.35191 0.35527 Eigenvalues --- 0.35630 0.35644 0.36141 0.40065 0.42484 Eigenvalues --- 0.42760 0.45031 0.46547 0.47282 0.49386 Eigenvalues --- 0.520291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.26875359D-05 EMin= 9.53350850D-03 Quartic linear search produced a step of 0.12189. Iteration 1 RMS(Cart)= 0.01004715 RMS(Int)= 0.00010610 Iteration 2 RMS(Cart)= 0.00010977 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000334 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 2.63564 -0.00011 -0.00002 -0.00023 -0.00025 2.63539 R2 2.63563 0.00000 -0.00002 -0.00005 -0.00007 2.63556 R3 2.04281 0.00007 -0.00001 0.00020 0.00018 2.04300 R4 2.58062 -0.00010 0.00005 -0.00018 -0.00012 2.58050 R5 2.64193 -0.00010 -0.00002 -0.00039 -0.00041 2.64152 R6 2.68299 -0.00006 0.00002 -0.00016 -0.00015 2.68284 R7 2.05601 0.00001 -0.00003 0.00000 -0.00003 2.05598 R8 2.06754 0.00012 -0.00016 0.00029 0.00013 2.06767 R9 2.06838 -0.00010 -0.00006 -0.00039 -0.00045 2.06793 R10 2.61754 0.00004 0.00001 0.00006 0.00008 2.61762 R11 2.04649 -0.00001 0.00001 -0.00007 -0.00007 2.04643 R12 2.63605 -0.00001 0.00002 -0.00007 -0.00005 2.63600 R13 2.04805 -0.00001 0.00000 -0.00008 -0.00008 2.04798 R14 2.62183 0.00003 0.00003 0.00008 0.00011 2.62194 R15 2.04626 0.00000 0.00000 -0.00004 -0.00004 2.04623 R16 2.04821 -0.00001 0.00001 -0.00008 -0.00008 2.04814 A1 2.08530 -0.00003 -0.00003 -0.00012 -0.00015 2.08515 A2 2.11278 -0.00005 0.00002 -0.00034 -0.00033 2.11245 A3 2.08510 0.00008 0.00001 0.00048 0.00049 2.08559 A4 2.17309 -0.00028 -0.00001 -0.00099 -0.00101 2.17208 A5 2.09071 0.00012 0.00009 0.00042 0.00050 2.09121 A6 2.01925 0.00017 0.00002 0.00046 0.00046 2.01971 A7 2.06681 -0.00038 0.00010 -0.00137 -0.00127 2.06554 A8 1.84839 0.00000 0.00005 -0.00001 0.00004 1.84843 A9 1.94863 -0.00021 0.00051 -0.00147 -0.00097 1.94766 A10 1.94074 0.00016 -0.00046 0.00114 0.00069 1.94143 A11 1.90470 0.00003 -0.00039 -0.00014 -0.00053 1.90417 A12 1.91046 0.00001 0.00031 0.00036 0.00067 1.91113 A13 1.90962 0.00001 -0.00001 0.00012 0.00011 1.90972 A14 2.09515 -0.00006 -0.00004 -0.00025 -0.00029 2.09486 A15 2.06984 0.00002 0.00001 0.00013 0.00014 2.06997 A16 2.11820 0.00004 0.00003 0.00013 0.00016 2.11835 A17 2.10450 -0.00001 -0.00002 0.00000 -0.00001 2.10449 A18 2.08344 0.00001 0.00001 0.00002 0.00003 2.08346 A19 2.09524 0.00000 0.00001 -0.00003 -0.00002 2.09523 A20 2.07969 0.00001 0.00003 0.00010 0.00012 2.07981 A21 2.10160 -0.00001 -0.00001 -0.00004 -0.00005 2.10155 A22 2.10190 -0.00001 -0.00002 -0.00005 -0.00007 2.10183 A23 2.11101 -0.00003 -0.00001 -0.00015 -0.00016 2.11085 A24 2.07705 0.00003 0.00000 0.00019 0.00019 2.07724 A25 2.09512 0.00000 0.00002 -0.00005 -0.00003 2.09509 D1 3.12638 0.00013 0.00137 -0.00496 -0.00359 3.12279 D2 0.00326 -0.00013 -0.00224 0.00205 -0.00020 0.00306 D3 -0.02006 0.00021 0.00107 -0.00188 -0.00081 -0.02086 D4 3.14000 -0.00005 -0.00254 0.00512 0.00259 -3.14059 D5 -0.00387 0.00008 0.00061 0.00022 0.00083 -0.00303 D6 3.13929 0.00006 0.00042 0.00063 0.00105 3.14034 D7 -3.14069 0.00000 0.00090 -0.00280 -0.00190 3.14059 D8 0.00247 -0.00002 0.00071 -0.00239 -0.00168 0.00079 D9 0.14959 -0.00127 0.00000 0.00000 0.00000 0.14959 D10 -3.00979 -0.00102 0.00348 -0.00675 -0.00327 -3.01305 D11 -0.00123 0.00013 0.00247 -0.00223 0.00024 -0.00099 D12 3.13844 0.00013 0.00183 -0.00068 0.00115 3.13959 D13 -3.12593 -0.00011 -0.00083 0.00419 0.00336 -3.12257 D14 0.01373 -0.00010 -0.00147 0.00574 0.00427 0.01801 D15 3.10095 -0.00020 -0.00495 -0.02072 -0.02568 3.07527 D16 -1.11109 -0.00028 -0.00513 -0.02169 -0.02682 -1.13790 D17 1.02714 -0.00030 -0.00511 -0.02177 -0.02688 1.00026 D18 -0.00027 -0.00006 -0.00104 0.00013 -0.00091 -0.00118 D19 -3.14148 -0.00001 -0.00070 0.00184 0.00114 -3.14035 D20 -3.13988 -0.00007 -0.00039 -0.00146 -0.00185 3.14145 D21 0.00209 -0.00002 -0.00005 0.00024 0.00020 0.00229 D22 -0.00029 0.00001 -0.00059 0.00212 0.00153 0.00123 D23 -3.13899 -0.00001 0.00047 -0.00071 -0.00024 -3.13924 D24 3.14092 -0.00005 -0.00094 0.00040 -0.00054 3.14038 D25 0.00222 -0.00006 0.00012 -0.00243 -0.00231 -0.00009 D26 0.00238 -0.00001 0.00081 -0.00230 -0.00149 0.00089 D27 -3.14080 0.00001 0.00100 -0.00271 -0.00171 3.14068 D28 3.14108 0.00000 -0.00025 0.00053 0.00028 3.14136 D29 -0.00210 0.00002 -0.00006 0.00012 0.00006 -0.00204 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.040430 0.001800 NO RMS Displacement 0.010047 0.001200 NO Predicted change in Energy=-1.237441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001465 -0.051174 -0.002924 2 6 0 0.000826 -0.045371 1.391651 3 8 0 1.126723 -0.098499 2.162519 4 6 0 2.388203 0.022044 1.522453 5 6 0 -1.210330 -0.008289 2.088545 6 6 0 -2.408676 0.023767 1.394515 7 6 0 -2.421170 0.020872 -0.000336 8 6 0 -1.216221 -0.016080 -0.687218 9 1 0 0.923579 -0.080533 -0.561697 10 1 0 -1.209402 -0.019675 -1.771017 11 1 0 -3.359460 0.048181 -0.540110 12 1 0 -3.341437 0.053552 1.945484 13 1 0 -1.185623 -0.006334 3.171185 14 1 0 3.128373 0.022196 2.319850 15 1 0 2.582634 -0.821784 0.853617 16 1 0 2.458739 0.957127 0.958416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394588 0.000000 3 O 2.442169 1.365542 0.000000 4 C 2.835956 2.391908 1.419699 0.000000 5 C 2.416079 1.397833 2.339963 3.642914 0.000000 6 C 2.784442 2.410495 3.619920 4.798585 1.385185 7 C 2.420778 2.794294 4.156890 5.044696 2.414624 8 C 1.394676 2.409098 3.690146 4.227998 2.775780 9 H 1.081108 2.160619 2.731838 2.549378 3.403317 10 H 2.141555 3.386411 4.575631 4.877648 3.859580 11 H 3.402142 3.877109 5.239424 6.106593 3.395847 12 H 3.868161 3.389283 4.476011 5.745321 2.136798 13 H 3.388098 2.139142 2.524450 3.935906 1.082923 14 H 3.898275 3.263077 2.011448 1.087977 4.344972 15 H 2.829323 2.749187 2.087113 1.094162 4.071044 16 H 2.827269 2.689615 2.082901 1.094300 3.958698 6 7 8 9 10 6 C 0.000000 7 C 1.394910 0.000000 8 C 2.399406 1.387470 0.000000 9 H 3.865432 3.393045 2.144447 0.000000 10 H 3.385372 2.146005 1.083827 2.452706 0.000000 11 H 2.155774 1.082816 2.149243 4.285027 2.478404 12 H 1.083742 2.152713 3.384155 4.949170 4.285244 13 H 2.157155 3.403801 3.858536 4.288198 4.942278 14 H 5.613836 6.015039 5.283883 3.629736 5.962655 15 H 5.091237 5.145615 4.177874 2.303265 4.680986 16 H 4.975245 5.060562 4.142532 2.396706 4.675384 11 12 13 14 15 11 H 0.000000 12 H 2.485665 0.000000 13 H 4.301424 2.480617 0.000000 14 H 7.090277 6.480708 4.397289 0.000000 15 H 6.165047 6.087117 4.498427 1.777631 0.000000 16 H 6.076447 5.952545 4.371039 1.782136 1.786297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0676955 1.5650791 1.2059393 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0365399838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.76D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000172 0.003502 0.000499 Rot= 1.000000 -0.000810 0.000006 0.000016 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876942119 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000066443 0.000906437 -0.000073072 2 6 -0.000076637 -0.001658659 0.000031748 3 8 0.000010949 0.001539544 0.000120092 4 6 0.000047532 -0.000562360 -0.000003008 5 6 -0.000030399 -0.000134870 0.000014077 6 6 -0.000004355 0.000088666 -0.000028840 7 6 0.000016897 -0.000001961 0.000002459 8 6 -0.000015155 0.000045935 0.000001441 9 1 -0.000010308 -0.000108591 0.000018148 10 1 -0.000004453 0.000012911 -0.000017616 11 1 -0.000008606 -0.000028228 -0.000010846 12 1 -0.000020554 -0.000006705 -0.000003149 13 1 -0.000004902 -0.000016618 0.000004576 14 1 0.000020185 0.000123145 0.000028780 15 1 -0.000098240 -0.000154078 -0.000092917 16 1 0.000111602 -0.000044569 0.000008127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658659 RMS 0.000365456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001109205 RMS 0.000179708 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 2 out of 43 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= -1.40D-05 DEPred=-1.24D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 5.0454D-01 1.4059D-01 Trust test= 1.13D+00 RLast= 4.69D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00774 0.02141 0.02179 0.02186 0.02204 Eigenvalues --- 0.02205 0.02218 0.02239 0.02330 0.02771 Eigenvalues --- 0.09737 0.10691 0.14670 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16050 0.16841 Eigenvalues --- 0.21617 0.21998 0.23068 0.23835 0.31182 Eigenvalues --- 0.33431 0.34351 0.35033 0.35196 0.35527 Eigenvalues --- 0.35631 0.35644 0.36128 0.40143 0.42484 Eigenvalues --- 0.42802 0.45033 0.46588 0.47280 0.49383 Eigenvalues --- 0.520801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.11902688D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15050 -0.15050 Iteration 1 RMS(Cart)= 0.00298514 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 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 2.63539 0.00007 -0.00004 0.00025 0.00021 2.63560 R2 2.63556 0.00003 -0.00001 0.00002 0.00001 2.63556 R3 2.04300 -0.00002 0.00003 -0.00009 -0.00006 2.04294 R4 2.58050 0.00007 -0.00002 0.00019 0.00017 2.58067 R5 2.64152 0.00004 -0.00006 0.00012 0.00006 2.64158 R6 2.68284 0.00006 -0.00002 0.00019 0.00016 2.68301 R7 2.05598 0.00003 0.00000 0.00009 0.00009 2.05606 R8 2.06767 0.00016 0.00002 0.00049 0.00051 2.06818 R9 2.06793 -0.00003 -0.00007 -0.00008 -0.00015 2.06778 R10 2.61762 0.00003 0.00001 0.00012 0.00013 2.61775 R11 2.04643 0.00001 -0.00001 0.00003 0.00002 2.04645 R12 2.63600 0.00000 -0.00001 -0.00005 -0.00006 2.63594 R13 2.04798 0.00002 -0.00001 0.00007 0.00006 2.04804 R14 2.62194 -0.00001 0.00002 0.00000 0.00002 2.62196 R15 2.04623 0.00001 -0.00001 0.00005 0.00004 2.04627 R16 2.04814 0.00002 -0.00001 0.00007 0.00006 2.04820 A1 2.08515 0.00000 -0.00002 0.00005 0.00002 2.08517 A2 2.11245 -0.00001 -0.00005 -0.00007 -0.00012 2.11233 A3 2.08559 0.00001 0.00007 0.00003 0.00010 2.08569 A4 2.17208 -0.00002 -0.00015 -0.00005 -0.00021 2.17187 A5 2.09121 -0.00002 0.00007 -0.00011 -0.00004 2.09117 A6 2.01971 0.00005 0.00007 0.00018 0.00025 2.01996 A7 2.06554 0.00005 -0.00019 0.00042 0.00023 2.06577 A8 1.84843 0.00003 0.00001 0.00019 0.00020 1.84863 A9 1.94766 -0.00021 -0.00015 -0.00124 -0.00139 1.94627 A10 1.94143 0.00018 0.00010 0.00107 0.00118 1.94261 A11 1.90417 0.00011 -0.00008 0.00085 0.00077 1.90494 A12 1.91113 -0.00011 0.00010 -0.00073 -0.00063 1.91050 A13 1.90972 0.00000 0.00002 -0.00014 -0.00012 1.90960 A14 2.09486 -0.00001 -0.00004 -0.00001 -0.00005 2.09481 A15 2.06997 0.00000 0.00002 0.00001 0.00003 2.07000 A16 2.11835 0.00000 0.00002 0.00000 0.00002 2.11838 A17 2.10449 0.00001 0.00000 0.00005 0.00005 2.10454 A18 2.08346 0.00000 0.00000 0.00000 0.00001 2.08347 A19 2.09523 -0.00001 0.00000 -0.00005 -0.00005 2.09517 A20 2.07981 0.00001 0.00002 0.00002 0.00004 2.07985 A21 2.10155 -0.00001 -0.00001 0.00001 0.00000 2.10155 A22 2.10183 -0.00001 -0.00001 -0.00003 -0.00004 2.10179 A23 2.11085 0.00000 -0.00002 0.00000 -0.00003 2.11083 A24 2.07724 0.00001 0.00003 0.00009 0.00011 2.07736 A25 2.09509 -0.00001 0.00000 -0.00008 -0.00009 2.09500 D1 3.12279 0.00023 -0.00054 0.00251 0.00197 3.12477 D2 0.00306 -0.00012 -0.00003 0.00151 0.00148 0.00454 D3 -0.02086 0.00027 -0.00012 0.00347 0.00335 -0.01751 D4 -3.14059 -0.00008 0.00039 0.00246 0.00285 -3.13774 D5 -0.00303 0.00005 0.00013 -0.00080 -0.00067 -0.00371 D6 3.14034 0.00004 0.00016 -0.00019 -0.00003 3.14032 D7 3.14059 0.00001 -0.00029 -0.00174 -0.00203 3.13857 D8 0.00079 0.00000 -0.00025 -0.00113 -0.00138 -0.00060 D9 0.14959 -0.00111 0.00000 0.00000 0.00000 0.14959 D10 -3.01305 -0.00077 -0.00049 0.00097 0.00048 -3.01258 D11 -0.00099 0.00011 0.00004 -0.00176 -0.00172 -0.00271 D12 3.13959 0.00011 0.00017 -0.00076 -0.00059 3.13900 D13 -3.12257 -0.00021 0.00051 -0.00268 -0.00217 -3.12474 D14 0.01801 -0.00021 0.00064 -0.00168 -0.00104 0.01697 D15 3.07527 -0.00006 -0.00386 -0.00298 -0.00684 3.06843 D16 -1.13790 -0.00002 -0.00404 -0.00251 -0.00654 -1.14445 D17 1.00026 -0.00004 -0.00404 -0.00280 -0.00684 0.99342 D18 -0.00118 -0.00003 -0.00014 0.00129 0.00115 -0.00003 D19 -3.14035 -0.00003 0.00017 0.00025 0.00043 -3.13992 D20 3.14145 -0.00003 -0.00028 0.00027 -0.00001 3.14144 D21 0.00229 -0.00003 0.00003 -0.00077 -0.00074 0.00155 D22 0.00123 -0.00004 0.00023 -0.00057 -0.00034 0.00090 D23 -3.13924 -0.00001 -0.00004 -0.00107 -0.00111 -3.14034 D24 3.14038 -0.00004 -0.00008 0.00047 0.00039 3.14077 D25 -0.00009 -0.00001 -0.00035 -0.00003 -0.00038 -0.00046 D26 0.00089 0.00003 -0.00022 0.00032 0.00010 0.00099 D27 3.14068 0.00004 -0.00026 -0.00029 -0.00055 3.14012 D28 3.14136 0.00001 0.00004 0.00083 0.00087 -3.14096 D29 -0.00204 0.00002 0.00001 0.00021 0.00022 -0.00182 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.014476 0.001800 NO RMS Displacement 0.002985 0.001200 NO Predicted change in Energy=-1.310454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001533 -0.051589 -0.002906 2 6 0 0.000757 -0.046618 1.391784 3 8 0 1.126928 -0.099363 2.162439 4 6 0 2.388412 0.022504 1.522437 5 6 0 -1.210459 -0.010267 2.088673 6 6 0 -2.408753 0.023952 1.394516 7 6 0 -2.421168 0.022592 -0.000307 8 6 0 -1.216230 -0.014613 -0.687216 9 1 0 0.923478 -0.083012 -0.561558 10 1 0 -1.209507 -0.017542 -1.771051 11 1 0 -3.359444 0.050559 -0.540115 12 1 0 -3.341589 0.053547 1.945430 13 1 0 -1.185839 -0.009509 3.171326 14 1 0 3.128274 0.029856 2.320148 15 1 0 2.585046 -0.824879 0.858316 16 1 0 2.456922 0.954381 0.953018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394701 0.000000 3 O 2.442218 1.365633 0.000000 4 C 2.836194 2.392225 1.419786 0.000000 5 C 2.416177 1.397862 2.340248 3.643291 0.000000 6 C 2.784457 2.410544 3.620214 4.798870 1.385255 7 C 2.420773 2.794357 4.157082 5.044879 2.414691 8 C 1.394681 2.409216 3.690271 4.228165 2.775898 9 H 1.081075 2.160621 2.731633 2.549549 3.403337 10 H 2.141657 3.386607 4.575802 4.877877 3.859730 11 H 3.402146 3.877193 5.239638 6.106779 3.395933 12 H 3.868209 3.389371 4.476397 5.745676 2.136892 13 H 3.388230 2.139195 2.524841 3.936385 1.082933 14 H 3.898577 3.263291 2.011704 1.088023 4.345089 15 H 2.833738 2.751150 2.086436 1.094431 4.072251 16 H 2.823078 2.688356 2.083736 1.094223 3.958527 6 7 8 9 10 6 C 0.000000 7 C 1.394879 0.000000 8 C 2.399418 1.387481 0.000000 9 H 3.865414 3.393053 2.144485 0.000000 10 H 3.385370 2.145989 1.083860 2.452913 0.000000 11 H 2.155764 1.082837 2.149245 4.285058 2.478321 12 H 1.083774 2.152679 3.384172 4.949185 4.285214 13 H 2.157241 3.403869 3.858665 4.288244 4.942440 14 H 5.613866 6.015054 5.284025 3.630165 5.962927 15 H 5.093726 5.149526 4.182690 2.308076 4.686576 16 H 4.973471 5.056958 4.137796 2.391982 4.669892 11 12 13 14 15 11 H 0.000000 12 H 2.485610 0.000000 13 H 4.301507 2.480737 0.000000 14 H 7.090276 6.480749 4.397456 0.000000 15 H 6.169195 6.089208 4.498268 1.778376 0.000000 16 H 6.072599 5.951396 4.372605 1.781713 1.786378 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0672507 1.5649063 1.2058377 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0220580038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.76D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000005 0.000776 0.000039 Rot= 1.000000 -0.000254 -0.000005 0.000013 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) = -346.876943464 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000032507 0.000859561 0.000011681 2 6 -0.000019578 -0.001650351 -0.000048548 3 8 -0.000037053 0.001657230 0.000144490 4 6 0.000014828 -0.000841280 -0.000105460 5 6 -0.000006810 -0.000015779 -0.000009772 6 6 0.000010721 -0.000012650 0.000015802 7 6 0.000007942 0.000011174 -0.000014738 8 6 -0.000006394 -0.000025429 -0.000004694 9 1 0.000012006 -0.000032998 0.000001026 10 1 0.000007243 0.000006605 0.000004560 11 1 0.000003456 0.000011446 -0.000001705 12 1 0.000001762 -0.000005910 -0.000008124 13 1 -0.000007831 -0.000010076 -0.000002926 14 1 -0.000011857 0.000031585 0.000010455 15 1 -0.000002677 0.000005195 -0.000013093 16 1 0.000001737 0.000011677 0.000021046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657230 RMS 0.000380789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001077814 RMS 0.000167940 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 2 out of 43 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= -1.35D-06 DEPred=-1.31D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 5.0454D-01 4.1071D-02 Trust test= 1.03D+00 RLast= 1.37D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00762 0.02068 0.02143 0.02185 0.02202 Eigenvalues --- 0.02205 0.02215 0.02238 0.02274 0.02827 Eigenvalues --- 0.09758 0.10702 0.14671 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16007 0.16049 0.16966 Eigenvalues --- 0.21654 0.21997 0.23151 0.23994 0.31276 Eigenvalues --- 0.33439 0.34321 0.35001 0.35225 0.35527 Eigenvalues --- 0.35632 0.35644 0.36126 0.40247 0.42487 Eigenvalues --- 0.42819 0.45017 0.46594 0.47290 0.49448 Eigenvalues --- 0.522731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.69293233D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01843 -0.01121 -0.00722 Iteration 1 RMS(Cart)= 0.00033007 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 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 2.63560 -0.00002 0.00000 -0.00004 -0.00004 2.63557 R2 2.63556 0.00000 0.00000 0.00001 0.00001 2.63557 R3 2.04294 0.00001 0.00000 0.00003 0.00003 2.04296 R4 2.58067 -0.00004 0.00000 -0.00007 -0.00006 2.58061 R5 2.64158 -0.00001 0.00000 -0.00001 -0.00001 2.64157 R6 2.68301 -0.00002 0.00000 -0.00004 -0.00003 2.68297 R7 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R8 2.06818 0.00001 0.00001 0.00002 0.00003 2.06820 R9 2.06778 0.00000 -0.00001 0.00000 -0.00001 2.06777 R10 2.61775 -0.00002 0.00000 -0.00005 -0.00005 2.61770 R11 2.04645 0.00000 0.00000 0.00000 0.00000 2.04644 R12 2.63594 0.00001 0.00000 0.00002 0.00002 2.63596 R13 2.04804 0.00000 0.00000 -0.00002 -0.00002 2.04802 R14 2.62196 -0.00001 0.00000 -0.00002 -0.00002 2.62194 R15 2.04627 0.00000 0.00000 -0.00001 -0.00001 2.04626 R16 2.04820 -0.00001 0.00000 -0.00002 -0.00002 2.04818 A1 2.08517 0.00000 0.00000 0.00001 0.00001 2.08517 A2 2.11233 0.00000 0.00000 -0.00002 -0.00003 2.11230 A3 2.08569 0.00001 0.00001 0.00002 0.00002 2.08571 A4 2.17187 0.00000 -0.00001 0.00002 0.00001 2.17189 A5 2.09117 0.00001 0.00000 0.00000 0.00001 2.09118 A6 2.01996 0.00000 0.00001 -0.00004 -0.00003 2.01993 A7 2.06577 -0.00004 0.00000 -0.00013 -0.00014 2.06563 A8 1.84863 -0.00001 0.00000 -0.00007 -0.00007 1.84856 A9 1.94627 0.00002 -0.00003 0.00018 0.00015 1.94642 A10 1.94261 -0.00002 0.00003 -0.00016 -0.00013 1.94248 A11 1.90494 0.00003 0.00001 0.00025 0.00026 1.90520 A12 1.91050 -0.00002 -0.00001 -0.00025 -0.00026 1.91024 A13 1.90960 0.00000 0.00000 0.00004 0.00004 1.90964 A14 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A15 2.07000 0.00001 0.00000 0.00003 0.00003 2.07003 A16 2.11838 0.00000 0.00000 -0.00003 -0.00003 2.11835 A17 2.10454 0.00000 0.00000 0.00000 0.00000 2.10454 A18 2.08347 0.00000 0.00000 0.00001 0.00001 2.08348 A19 2.09517 0.00000 0.00000 -0.00001 -0.00001 2.09516 A20 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 A21 2.10155 0.00000 0.00000 -0.00002 -0.00002 2.10152 A22 2.10179 0.00000 0.00000 0.00002 0.00002 2.10181 A23 2.11083 0.00000 0.00000 -0.00001 -0.00001 2.11081 A24 2.07736 0.00000 0.00000 -0.00002 -0.00001 2.07734 A25 2.09500 0.00000 0.00000 0.00003 0.00003 2.09503 D1 3.12477 0.00019 0.00001 0.00005 0.00006 3.12483 D2 0.00454 -0.00014 0.00003 0.00065 0.00068 0.00522 D3 -0.01751 0.00021 0.00006 0.00045 0.00051 -0.01700 D4 -3.13774 -0.00011 0.00007 0.00106 0.00113 -3.13662 D5 -0.00371 0.00006 -0.00001 -0.00009 -0.00010 -0.00381 D6 3.14032 0.00004 0.00001 -0.00030 -0.00029 3.14003 D7 3.13857 0.00004 -0.00005 -0.00049 -0.00054 3.13802 D8 -0.00060 0.00001 -0.00004 -0.00070 -0.00073 -0.00133 D9 0.14959 -0.00108 0.00000 0.00000 0.00000 0.14959 D10 -3.01258 -0.00076 -0.00001 -0.00058 -0.00059 -3.01317 D11 -0.00271 0.00014 -0.00003 -0.00060 -0.00063 -0.00334 D12 3.13900 0.00012 0.00000 -0.00067 -0.00067 3.13833 D13 -3.12474 -0.00016 -0.00002 -0.00005 -0.00007 -3.12481 D14 0.01697 -0.00018 0.00001 -0.00012 -0.00010 0.01686 D15 3.06843 -0.00002 -0.00031 -0.00005 -0.00036 3.06807 D16 -1.14445 0.00001 -0.00031 0.00030 -0.00001 -1.14446 D17 0.99342 0.00002 -0.00032 0.00038 0.00006 0.99347 D18 -0.00003 -0.00006 0.00001 -0.00001 0.00000 -0.00002 D19 -3.13992 -0.00004 0.00002 0.00006 0.00007 -3.13985 D20 3.14144 -0.00003 -0.00001 0.00006 0.00004 3.14148 D21 0.00155 -0.00001 -0.00001 0.00012 0.00011 0.00166 D22 0.00090 -0.00002 0.00000 0.00056 0.00057 0.00146 D23 -3.14034 0.00002 -0.00002 0.00033 0.00030 -3.14004 D24 3.14077 -0.00004 0.00000 0.00050 0.00050 3.14127 D25 -0.00046 0.00000 -0.00002 0.00026 0.00024 -0.00023 D26 0.00099 0.00002 -0.00001 -0.00051 -0.00052 0.00046 D27 3.14012 0.00005 -0.00002 -0.00031 -0.00033 3.13979 D28 -3.14096 -0.00002 0.00002 -0.00028 -0.00026 -3.14122 D29 -0.00182 0.00001 0.00000 -0.00007 -0.00007 -0.00189 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-8.025289D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3947 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3656 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3979 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4198 -DE/DX = 0.0 ! ! R7 R(4,14) 1.088 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0944 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0942 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3853 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3949 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3875 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0828 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4714 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.0276 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.5011 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4393 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8152 -DE/DX = 0.0 ! ! A6 A(3,2,5) 115.7351 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.3599 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9186 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.5131 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.3034 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.145 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4633 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4122 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.0235 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.6024 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.374 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5812 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.3741 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0446 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1667 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.4097 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.4236 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.9415 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.0237 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0347 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.0361 -DE/DX = 0.0002 ! ! D2 D(8,1,2,5) 0.2601 -DE/DX = -0.0001 ! ! D3 D(9,1,2,3) -1.0035 -DE/DX = 0.0002 ! ! D4 D(9,1,2,5) -179.7795 -DE/DX = -0.0001 ! ! D5 D(2,1,8,7) -0.2125 -DE/DX = 0.0001 ! ! D6 D(2,1,8,10) 179.9269 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) 179.8265 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) -0.0341 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 8.571 -DE/DX = -0.0011 ! ! D10 D(5,2,3,4) -172.6079 -DE/DX = -0.0008 ! ! D11 D(1,2,5,6) -0.1552 -DE/DX = 0.0001 ! ! D12 D(1,2,5,13) 179.8517 -DE/DX = 0.0001 ! ! D13 D(3,2,5,6) -179.0346 -DE/DX = -0.0002 ! ! D14 D(3,2,5,13) 0.9723 -DE/DX = -0.0002 ! ! D15 D(2,3,4,14) 175.8081 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -65.5719 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 56.9187 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.0017 -DE/DX = -0.0001 ! ! D19 D(2,5,6,12) -179.9041 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 179.9912 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.0888 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0513 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.9283 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.9531 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) -0.0265 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.0566 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 179.9159 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) -179.9638 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.1045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03318395 RMS(Int)= 0.01145989 Iteration 2 RMS(Cart)= 0.00133174 RMS(Int)= 0.01142656 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.01142656 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01142656 Iteration 1 RMS(Cart)= 0.01363209 RMS(Int)= 0.00466816 Iteration 2 RMS(Cart)= 0.00558658 RMS(Int)= 0.00520095 Iteration 3 RMS(Cart)= 0.00228354 RMS(Int)= 0.00567682 Iteration 4 RMS(Cart)= 0.00093268 RMS(Int)= 0.00590294 Iteration 5 RMS(Cart)= 0.00038084 RMS(Int)= 0.00599982 Iteration 6 RMS(Cart)= 0.00015549 RMS(Int)= 0.00604009 Iteration 7 RMS(Cart)= 0.00006348 RMS(Int)= 0.00605665 Iteration 8 RMS(Cart)= 0.00002592 RMS(Int)= 0.00606343 Iteration 9 RMS(Cart)= 0.00001058 RMS(Int)= 0.00606620 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00606733 Iteration 11 RMS(Cart)= 0.00000176 RMS(Int)= 0.00606779 Iteration 12 RMS(Cart)= 0.00000072 RMS(Int)= 0.00606798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006058 -0.100962 -0.011471 2 6 0 0.004227 -0.070396 1.383084 3 8 0 1.129680 -0.173575 2.149732 4 6 0 2.388792 0.048082 1.531680 5 6 0 -1.204183 -0.010475 2.083671 6 6 0 -2.404236 0.048036 1.394215 7 6 0 -2.422708 0.038007 -0.000297 8 6 0 -1.222237 -0.038756 -0.691340 9 1 0 0.914815 -0.169670 -0.573718 10 1 0 -1.220291 -0.056179 -1.775055 11 1 0 -3.362340 0.084135 -0.536502 12 1 0 -3.333866 0.101317 1.948776 13 1 0 -1.175738 -0.007902 3.166226 14 1 0 3.126436 -0.008021 2.329683 15 1 0 2.609700 -0.719961 0.783280 16 1 0 2.433301 1.036322 1.062968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394928 0.000000 3 O 2.442534 1.365664 0.000000 4 C 2.852865 2.392126 1.420029 0.000000 5 C 2.415225 1.398094 2.340488 3.635601 0.000000 6 C 2.783776 2.411399 3.620564 4.794999 1.385243 7 C 2.420668 2.795624 4.157746 5.049514 2.414555 8 C 1.394698 2.410073 3.690716 4.241331 2.775214 9 H 1.081134 2.160579 2.731916 2.579287 3.402531 10 H 2.141633 3.387254 4.576035 4.896002 3.859030 11 H 3.402138 3.878462 5.240278 6.111808 3.395865 12 H 3.867531 3.390038 4.476516 5.738085 2.136877 13 H 3.387413 2.139116 2.525007 3.921830 1.082932 14 H 3.911798 3.263147 2.011672 1.088152 4.337602 15 H 2.803030 2.751397 2.087148 1.094893 4.091465 16 H 2.897984 2.688438 2.084306 1.094664 3.920320 6 7 8 9 10 6 C 0.000000 7 C 1.394670 0.000000 8 C 2.398790 1.387286 0.000000 9 H 3.864746 3.392787 2.144287 0.000000 10 H 3.384798 2.145797 1.083857 2.452502 0.000000 11 H 2.155675 1.082844 2.149213 4.284841 2.478321 12 H 1.083785 2.152464 3.383609 4.948506 4.284731 13 H 2.156932 3.403514 3.857969 4.287629 4.941717 14 H 5.609508 6.018632 5.295138 3.653373 5.978731 15 H 5.109071 5.149140 4.162005 2.239843 4.653440 16 H 4.948555 5.070305 4.194800 2.537510 4.753595 11 12 13 14 15 11 H 0.000000 12 H 2.485501 0.000000 13 H 4.301150 2.480248 0.000000 14 H 7.094204 6.472445 4.382751 0.000000 15 H 6.168764 6.112189 4.529349 1.779112 0.000000 16 H 6.087234 5.909239 4.305724 1.782037 1.787140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0671083 1.5612512 1.2061076 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9264265367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.84D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000044 -0.025441 -0.006139 Rot= 0.999997 0.000016 -0.000304 0.002412 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876450424 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000278935 0.002589275 0.000019486 2 6 -0.001641077 -0.005825317 -0.000162612 3 8 0.000257139 0.003540635 0.000623089 4 6 0.000268251 -0.001564714 -0.000857909 5 6 0.000498023 0.001204630 0.000007083 6 6 -0.000272702 -0.000082063 -0.000053513 7 6 -0.000154586 -0.000226569 0.000230593 8 6 0.000466938 0.000057235 -0.000120885 9 1 0.000158915 0.000250662 0.000025913 10 1 0.000017686 -0.000018862 -0.000005264 11 1 0.000009852 0.000087936 -0.000005574 12 1 -0.000000452 -0.000009978 -0.000006405 13 1 0.000011084 0.000068289 0.000009688 14 1 0.000049555 -0.000059810 -0.000128944 15 1 0.000499924 0.000280559 0.000575392 16 1 -0.000447486 -0.000291908 -0.000150137 ------------------------------------------------------------------- Cartesian Forces: Max 0.005825317 RMS 0.001144947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002745987 RMS 0.000507007 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 3 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00762 0.02068 0.02144 0.02185 0.02202 Eigenvalues --- 0.02205 0.02215 0.02238 0.02274 0.02831 Eigenvalues --- 0.09757 0.10704 0.14670 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16007 0.16049 0.16966 Eigenvalues --- 0.21648 0.21996 0.23135 0.23974 0.31252 Eigenvalues --- 0.33438 0.34321 0.35000 0.35225 0.35527 Eigenvalues --- 0.35632 0.35644 0.36124 0.40242 0.42487 Eigenvalues --- 0.42814 0.45014 0.46594 0.47290 0.49443 Eigenvalues --- 0.522721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.63470138D-04 EMin= 7.62336241D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02440726 RMS(Int)= 0.00060912 Iteration 2 RMS(Cart)= 0.00066335 RMS(Int)= 0.00002281 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002281 Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63603 -0.00027 0.00000 -0.00063 -0.00062 2.63541 R2 2.63560 -0.00026 0.00000 -0.00071 -0.00071 2.63488 R3 2.04305 0.00010 0.00000 0.00045 0.00045 2.04350 R4 2.58073 0.00040 0.00000 0.00061 0.00061 2.58135 R5 2.64202 -0.00031 0.00000 -0.00120 -0.00120 2.64082 R6 2.68347 0.00033 0.00000 0.00069 0.00069 2.68415 R7 2.05631 -0.00006 0.00000 -0.00018 -0.00018 2.05613 R8 2.06905 -0.00048 0.00000 -0.00083 -0.00083 2.06821 R9 2.06862 -0.00022 0.00000 -0.00117 -0.00117 2.06745 R10 2.61773 0.00017 0.00000 0.00040 0.00040 2.61813 R11 2.04644 0.00001 0.00000 -0.00004 -0.00004 2.04640 R12 2.63554 0.00004 0.00000 0.00000 -0.00001 2.63554 R13 2.04806 0.00000 0.00000 -0.00011 -0.00011 2.04795 R14 2.62159 0.00037 0.00000 0.00090 0.00090 2.62249 R15 2.04628 0.00000 0.00000 -0.00006 -0.00006 2.04622 R16 2.04819 0.00000 0.00000 -0.00011 -0.00011 2.04808 A1 2.08609 -0.00009 0.00000 -0.00054 -0.00054 2.08555 A2 2.11183 -0.00005 0.00000 -0.00086 -0.00086 2.11097 A3 2.08526 0.00014 0.00000 0.00141 0.00141 2.08667 A4 2.17201 -0.00063 0.00000 -0.00257 -0.00268 2.16933 A5 2.08924 0.00042 0.00000 0.00207 0.00198 2.09123 A6 2.01998 0.00030 0.00000 0.00202 0.00192 2.02190 A7 2.06530 -0.00030 0.00000 -0.00215 -0.00215 2.06315 A8 1.84818 0.00014 0.00000 0.00065 0.00065 1.84883 A9 1.94648 0.00069 0.00000 0.00295 0.00295 1.94943 A10 1.94264 -0.00057 0.00000 -0.00243 -0.00243 1.94021 A11 1.90534 -0.00047 0.00000 -0.00194 -0.00194 1.90340 A12 1.91027 0.00026 0.00000 0.00087 0.00087 1.91113 A13 1.90964 -0.00005 0.00000 -0.00011 -0.00011 1.90953 A14 2.09576 -0.00015 0.00000 -0.00094 -0.00094 2.09482 A15 2.06954 0.00007 0.00000 0.00054 0.00054 2.07008 A16 2.11788 0.00009 0.00000 0.00041 0.00041 2.11829 A17 2.10462 -0.00014 0.00000 -0.00035 -0.00037 2.10425 A18 2.08345 0.00007 0.00000 0.00019 0.00019 2.08364 A19 2.09512 0.00007 0.00000 0.00017 0.00017 2.09529 A20 2.07945 0.00008 0.00000 0.00074 0.00072 2.08017 A21 2.10170 -0.00004 0.00000 -0.00037 -0.00037 2.10133 A22 2.10202 -0.00004 0.00000 -0.00034 -0.00033 2.10168 A23 2.11090 -0.00010 0.00000 -0.00060 -0.00060 2.11030 A24 2.07730 0.00004 0.00000 0.00038 0.00038 2.07768 A25 2.09498 0.00006 0.00000 0.00022 0.00023 2.09520 D1 3.09844 0.00079 0.00000 0.01232 0.01229 3.11073 D2 0.02687 -0.00080 0.00000 -0.01508 -0.01509 0.01178 D3 -0.04585 0.00079 0.00000 0.01577 0.01574 -0.03011 D4 -3.11742 -0.00080 0.00000 -0.01163 -0.01163 -3.12906 D5 -0.01269 0.00028 0.00000 0.00500 0.00499 -0.00770 D6 3.13426 0.00019 0.00000 0.00357 0.00357 3.13783 D7 3.13156 0.00027 0.00000 0.00161 0.00159 3.13314 D8 -0.00467 0.00018 0.00000 0.00017 0.00016 -0.00451 D9 0.29918 -0.00275 0.00000 0.00000 0.00000 0.29919 D10 -2.90992 -0.00121 0.00000 0.02642 0.02641 -2.88351 D11 -0.02479 0.00084 0.00000 0.01688 0.01689 -0.00790 D12 3.12016 0.00066 0.00000 0.01316 0.01318 3.13333 D13 -3.10229 -0.00058 0.00000 -0.00802 -0.00806 -3.11035 D14 0.04265 -0.00076 0.00000 -0.01174 -0.01177 0.03088 D15 3.06805 -0.00044 0.00000 -0.06088 -0.06088 3.00717 D16 -1.14451 -0.00055 0.00000 -0.06122 -0.06122 -1.20573 D17 0.99357 -0.00052 0.00000 -0.06100 -0.06100 0.93257 D18 0.00827 -0.00034 0.00000 -0.00848 -0.00848 -0.00021 D19 -3.13401 -0.00024 0.00000 -0.00455 -0.00454 -3.13855 D20 -3.13678 -0.00016 0.00000 -0.00465 -0.00466 -3.14144 D21 0.00414 -0.00006 0.00000 -0.00072 -0.00072 0.00341 D22 0.00604 -0.00019 0.00000 -0.00171 -0.00170 0.00434 D23 -3.14129 0.00010 0.00000 0.00376 0.00376 -3.13753 D24 -3.13487 -0.00029 0.00000 -0.00567 -0.00566 -3.14053 D25 0.00099 0.00000 0.00000 -0.00020 -0.00020 0.00079 D26 -0.00380 0.00022 0.00000 0.00345 0.00345 -0.00035 D27 3.13238 0.00032 0.00000 0.00489 0.00489 3.13726 D28 -3.13966 -0.00007 0.00000 -0.00202 -0.00202 3.14151 D29 -0.00348 0.00002 0.00000 -0.00057 -0.00058 -0.00406 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.110697 0.001800 NO RMS Displacement 0.024436 0.001200 NO Predicted change in Energy=-8.289213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005137 -0.105928 -0.010471 2 6 0 0.002900 -0.092776 1.384042 3 8 0 1.130503 -0.195226 2.148204 4 6 0 2.385615 0.046743 1.528805 5 6 0 -1.203710 -0.019900 2.085243 6 6 0 -2.403307 0.048528 1.395481 7 6 0 -2.420691 0.045760 0.000924 8 6 0 -1.220032 -0.031745 -0.690660 9 1 0 0.916953 -0.173505 -0.571317 10 1 0 -1.217534 -0.038974 -1.774433 11 1 0 -3.359586 0.103132 -0.535426 12 1 0 -3.332730 0.107581 1.949693 13 1 0 -1.175052 -0.018784 3.167771 14 1 0 3.119331 0.050557 2.332243 15 1 0 2.642570 -0.741156 0.813953 16 1 0 2.395201 1.015692 1.020882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394598 0.000000 3 O 2.440804 1.365990 0.000000 4 C 2.847521 2.391183 1.420391 0.000000 5 C 2.415780 1.397462 2.341634 3.632812 0.000000 6 C 2.784201 2.410380 3.621301 4.790779 1.385456 7 C 2.420339 2.793921 4.156905 5.043313 2.414485 8 C 1.394321 2.409082 3.689294 4.234723 2.775976 9 H 1.081371 2.159962 2.727978 2.572157 3.402662 10 H 2.141484 3.386491 4.574360 4.888908 3.859748 11 H 3.401707 3.876731 5.239445 6.105044 3.395710 12 H 3.867907 3.389178 4.477895 5.734136 2.137136 13 H 3.387848 2.138863 2.527100 3.920313 1.082908 14 H 3.908337 3.260640 2.012391 1.088056 4.330664 15 H 2.844914 2.777275 2.089165 1.094452 4.114639 16 H 2.843122 2.661520 2.082459 1.094047 3.893260 6 7 8 9 10 6 C 0.000000 7 C 1.394667 0.000000 8 C 2.399702 1.387760 0.000000 9 H 3.865452 3.393435 2.145004 0.000000 10 H 3.385567 2.146313 1.083800 2.453900 0.000000 11 H 2.155424 1.082814 2.149414 4.285627 2.478652 12 H 1.083727 2.152519 3.384431 4.949172 4.285399 13 H 2.157349 3.403630 3.858715 4.287330 4.942428 14 H 5.601523 6.010567 5.289120 3.651210 5.973375 15 H 5.140297 5.188146 4.205569 2.284503 4.700341 16 H 4.909319 5.017359 4.134780 2.476793 4.688066 11 12 13 14 15 11 H 0.000000 12 H 2.485269 0.000000 13 H 4.301246 2.480979 0.000000 14 H 7.085383 6.463643 4.375459 0.000000 15 H 6.209631 6.141210 4.542743 1.777447 0.000000 16 H 6.030956 5.873376 4.292549 1.781998 1.786204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0596312 1.5636043 1.2077048 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9952649035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.83D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000256 -0.001628 0.000395 Rot= 0.999998 -0.002081 -0.000089 0.000608 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876539164 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000209998 0.001567666 -0.000088280 2 6 -0.000605417 -0.003205105 -0.000069987 3 8 0.000077197 0.002871521 0.000505577 4 6 0.000259883 -0.001256594 -0.000338861 5 6 0.000136153 -0.000007245 0.000033130 6 6 -0.000112815 0.000031063 -0.000139133 7 6 -0.000026000 -0.000041857 0.000087594 8 6 0.000076572 0.000041379 -0.000013507 9 1 0.000000585 0.000091822 0.000052977 10 1 -0.000023137 -0.000014362 -0.000036228 11 1 -0.000014428 -0.000017706 -0.000027580 12 1 -0.000031948 0.000015435 -0.000005760 13 1 0.000007919 0.000026471 0.000011866 14 1 0.000089320 -0.000075845 0.000010961 15 1 -0.000002182 -0.000020358 0.000112706 16 1 -0.000041699 -0.000006285 -0.000095475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205105 RMS 0.000700408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002133887 RMS 0.000338749 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 3 out of 43 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= -8.87D-05 DEPred=-8.29D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.4976D-01 Trust test= 1.07D+00 RLast= 1.17D-01 DXMaxT set to 3.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00716 0.01987 0.02144 0.02185 0.02203 Eigenvalues --- 0.02205 0.02215 0.02238 0.02286 0.02913 Eigenvalues --- 0.09756 0.10677 0.14669 0.15966 0.15990 Eigenvalues --- 0.16000 0.16000 0.16016 0.16049 0.17061 Eigenvalues --- 0.21654 0.21990 0.23084 0.24033 0.31208 Eigenvalues --- 0.33461 0.34300 0.34997 0.35234 0.35527 Eigenvalues --- 0.35633 0.35644 0.36119 0.40261 0.42391 Eigenvalues --- 0.42822 0.45015 0.46586 0.47308 0.49445 Eigenvalues --- 0.522171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39133544D-06 EMin= 7.16159324D-03 Quartic linear search produced a step of 0.08572. Iteration 1 RMS(Cart)= 0.00304737 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 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 2.63541 0.00003 -0.00005 0.00028 0.00023 2.63564 R2 2.63488 0.00000 -0.00006 -0.00007 -0.00013 2.63476 R3 2.04350 -0.00003 0.00004 -0.00018 -0.00014 2.04336 R4 2.58135 0.00030 0.00005 0.00062 0.00067 2.58202 R5 2.64082 -0.00003 -0.00010 -0.00008 -0.00019 2.64063 R6 2.68415 0.00019 0.00006 0.00048 0.00053 2.68469 R7 2.05613 0.00007 -0.00002 0.00019 0.00017 2.05630 R8 2.06821 -0.00006 -0.00007 -0.00005 -0.00012 2.06809 R9 2.06745 0.00004 -0.00010 0.00020 0.00010 2.06755 R10 2.61813 0.00017 0.00003 0.00048 0.00051 2.61865 R11 2.04640 0.00001 0.00000 0.00005 0.00004 2.04644 R12 2.63554 -0.00003 0.00000 -0.00021 -0.00021 2.63533 R13 2.04795 0.00003 -0.00001 0.00011 0.00010 2.04805 R14 2.62249 0.00006 0.00008 0.00013 0.00021 2.62270 R15 2.04622 0.00002 0.00000 0.00009 0.00009 2.04631 R16 2.04808 0.00003 -0.00001 0.00014 0.00013 2.04822 A1 2.08555 0.00001 -0.00005 0.00010 0.00005 2.08560 A2 2.11097 -0.00004 -0.00007 -0.00033 -0.00040 2.11057 A3 2.08667 0.00004 0.00012 0.00023 0.00035 2.08702 A4 2.16933 -0.00018 -0.00023 -0.00066 -0.00090 2.16843 A5 2.09123 0.00004 0.00017 -0.00003 0.00014 2.09136 A6 2.02190 0.00016 0.00016 0.00062 0.00078 2.02268 A7 2.06315 0.00012 -0.00018 0.00080 0.00061 2.06377 A8 1.84883 0.00010 0.00006 0.00057 0.00063 1.84945 A9 1.94943 -0.00011 0.00025 -0.00108 -0.00083 1.94860 A10 1.94021 0.00002 -0.00021 0.00040 0.00019 1.94040 A11 1.90340 -0.00009 -0.00017 -0.00054 -0.00071 1.90270 A12 1.91113 0.00008 0.00007 0.00085 0.00093 1.91206 A13 1.90953 0.00001 -0.00001 -0.00016 -0.00017 1.90936 A14 2.09482 -0.00004 -0.00008 -0.00013 -0.00021 2.09461 A15 2.07008 0.00001 0.00005 0.00000 0.00005 2.07013 A16 2.11829 0.00003 0.00004 0.00013 0.00016 2.11845 A17 2.10425 -0.00001 -0.00003 0.00009 0.00005 2.10431 A18 2.08364 0.00002 0.00002 0.00000 0.00002 2.08366 A19 2.09529 -0.00001 0.00001 -0.00009 -0.00007 2.09522 A20 2.08017 0.00002 0.00006 0.00003 0.00009 2.08027 A21 2.10133 0.00000 -0.00003 0.00011 0.00008 2.10141 A22 2.10168 -0.00002 -0.00003 -0.00014 -0.00017 2.10151 A23 2.11030 -0.00001 -0.00005 -0.00006 -0.00011 2.11019 A24 2.07768 0.00003 0.00003 0.00029 0.00032 2.07800 A25 2.09520 -0.00002 0.00002 -0.00023 -0.00021 2.09499 D1 3.11073 0.00035 0.00105 -0.00227 -0.00122 3.10951 D2 0.01178 -0.00034 -0.00129 -0.00035 -0.00164 0.01014 D3 -0.03011 0.00036 0.00135 -0.00306 -0.00171 -0.03182 D4 -3.12906 -0.00032 -0.00100 -0.00113 -0.00213 -3.13119 D5 -0.00770 0.00013 0.00043 -0.00011 0.00031 -0.00739 D6 3.13783 0.00010 0.00031 0.00043 0.00074 3.13856 D7 3.13314 0.00012 0.00014 0.00067 0.00080 3.13394 D8 -0.00451 0.00008 0.00001 0.00121 0.00122 -0.00329 D9 0.29919 -0.00213 0.00000 0.00000 0.00000 0.29919 D10 -2.88351 -0.00148 0.00226 -0.00187 0.00039 -2.88312 D11 -0.00790 0.00033 0.00145 -0.00001 0.00144 -0.00646 D12 3.13333 0.00028 0.00113 0.00031 0.00144 3.13477 D13 -3.11035 -0.00029 -0.00069 0.00178 0.00109 -3.10926 D14 0.03088 -0.00034 -0.00101 0.00211 0.00109 0.03197 D15 3.00717 0.00003 -0.00522 -0.00213 -0.00735 2.99982 D16 -1.20573 -0.00009 -0.00525 -0.00302 -0.00827 -1.21399 D17 0.93257 -0.00014 -0.00523 -0.00371 -0.00894 0.92363 D18 -0.00021 -0.00011 -0.00073 0.00083 0.00010 -0.00011 D19 -3.13855 -0.00008 -0.00039 0.00024 -0.00015 -3.13870 D20 -3.14144 -0.00006 -0.00040 0.00050 0.00010 -3.14134 D21 0.00341 -0.00004 -0.00006 -0.00009 -0.00015 0.00326 D22 0.00434 -0.00010 -0.00015 -0.00128 -0.00142 0.00292 D23 -3.13753 0.00000 0.00032 -0.00090 -0.00058 -3.13810 D24 -3.14053 -0.00012 -0.00049 -0.00068 -0.00117 3.14148 D25 0.00079 -0.00002 -0.00002 -0.00031 -0.00032 0.00047 D26 -0.00035 0.00009 0.00030 0.00092 0.00121 0.00086 D27 3.13726 0.00012 0.00042 0.00037 0.00079 3.13805 D28 3.14151 -0.00001 -0.00017 0.00054 0.00037 -3.14131 D29 -0.00406 0.00002 -0.00005 -0.00001 -0.00006 -0.00412 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.012319 0.001800 NO RMS Displacement 0.003048 0.001200 NO Predicted change in Energy=-1.783348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005280 -0.104219 -0.010213 2 6 0 0.002460 -0.092897 1.384439 3 8 0 1.130854 -0.196711 2.147886 4 6 0 2.386255 0.045722 1.528605 5 6 0 -1.204075 -0.020165 2.085586 6 6 0 -2.403762 0.048235 1.395432 7 6 0 -2.420924 0.045434 0.000982 8 6 0 -1.220015 -0.030348 -0.690584 9 1 0 0.917183 -0.169695 -0.570553 10 1 0 -1.217627 -0.036822 -1.774432 11 1 0 -3.359767 0.102238 -0.535611 12 1 0 -3.333374 0.107050 1.949459 13 1 0 -1.175479 -0.019123 3.168140 14 1 0 3.119570 0.055785 2.332476 15 1 0 2.645906 -0.745899 0.818958 16 1 0 2.393370 1.011414 1.014363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394719 0.000000 3 O 2.440645 1.366346 0.000000 4 C 2.847785 2.392170 1.420674 0.000000 5 C 2.415895 1.397364 2.342422 3.633874 0.000000 6 C 2.784205 2.410383 3.622112 4.791869 1.385728 7 C 2.420301 2.793900 4.157278 5.044066 2.414664 8 C 1.394254 2.409166 3.689333 4.235064 2.776235 9 H 1.081298 2.159770 2.726957 2.571194 3.402524 10 H 2.141681 3.386772 4.574441 4.889257 3.860078 11 H 3.401655 3.876757 5.239867 6.105813 3.395978 12 H 3.867965 3.389250 4.478947 5.735419 2.137435 13 H 3.387999 2.138825 2.528167 3.921509 1.082932 14 H 3.908770 3.261481 2.013162 1.088146 4.331354 15 H 2.850975 2.781004 2.088789 1.094386 4.117449 16 H 2.836885 2.659495 2.082880 1.094101 3.892723 6 7 8 9 10 6 C 0.000000 7 C 1.394558 0.000000 8 C 2.399770 1.387872 0.000000 9 H 3.865394 3.393508 2.145098 0.000000 10 H 3.385586 2.146342 1.083870 2.454465 0.000000 11 H 2.155409 1.082860 2.149450 4.285729 2.478464 12 H 1.083781 2.152422 3.384522 4.949170 4.285376 13 H 2.157709 3.403849 3.858998 4.287159 4.942784 14 H 5.602259 6.011077 5.289453 3.650880 5.973822 15 H 5.144134 5.193078 4.211422 2.291556 4.706947 16 H 4.907689 5.013730 4.129003 2.467003 4.681397 11 12 13 14 15 11 H 0.000000 12 H 2.485214 0.000000 13 H 4.301582 2.481453 0.000000 14 H 7.085894 6.464504 4.376231 0.000000 15 H 6.214684 6.144700 4.544210 1.777018 0.000000 16 H 6.027239 5.872638 4.293885 1.782699 1.786087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0595870 1.5631628 1.2074132 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9654062341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.83D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000138 0.000695 0.000080 Rot= 1.000000 -0.000236 -0.000016 0.000022 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) = -346.876540952 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000139864 0.001566510 0.000000648 2 6 -0.000236818 -0.003188260 -0.000187838 3 8 -0.000061777 0.003014464 0.000567089 4 6 0.000067456 -0.001341571 -0.000409636 5 6 0.000059949 -0.000024080 0.000004418 6 6 -0.000007642 -0.000013442 0.000000750 7 6 0.000001703 0.000029326 0.000012602 8 6 0.000024546 0.000009174 -0.000027908 9 1 0.000026072 0.000019981 0.000001476 10 1 0.000003005 -0.000004447 0.000011775 11 1 0.000005685 -0.000015627 -0.000001734 12 1 0.000008554 0.000006580 -0.000012028 13 1 -0.000013853 0.000008560 -0.000006471 14 1 -0.000020128 -0.000006848 0.000017398 15 1 -0.000006829 -0.000035491 0.000004276 16 1 0.000010212 -0.000024830 0.000025185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188260 RMS 0.000708974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002071230 RMS 0.000322476 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 3 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.79D-06 DEPred=-1.78D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 5.8823D-01 4.6055D-02 Trust test= 1.00D+00 RLast= 1.54D-02 DXMaxT set to 3.50D-01 ITU= 1 1 0 Eigenvalues --- 0.00706 0.01861 0.02148 0.02185 0.02204 Eigenvalues --- 0.02215 0.02224 0.02243 0.02284 0.02917 Eigenvalues --- 0.09866 0.10527 0.14648 0.15915 0.15999 Eigenvalues --- 0.16000 0.16002 0.16048 0.16133 0.17085 Eigenvalues --- 0.21667 0.21960 0.23103 0.25082 0.30958 Eigenvalues --- 0.33467 0.34491 0.35027 0.35303 0.35527 Eigenvalues --- 0.35637 0.35645 0.36093 0.40467 0.42322 Eigenvalues --- 0.42861 0.45009 0.46559 0.47308 0.49739 Eigenvalues --- 0.527461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.83849600D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01300 -0.01300 Iteration 1 RMS(Cart)= 0.00034593 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000016 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 2.63564 -0.00002 0.00000 -0.00005 -0.00005 2.63559 R2 2.63476 -0.00002 0.00000 -0.00003 -0.00003 2.63473 R3 2.04336 0.00002 0.00000 0.00005 0.00005 2.04341 R4 2.58202 -0.00003 0.00001 -0.00003 -0.00002 2.58200 R5 2.64063 -0.00006 0.00000 -0.00013 -0.00013 2.64050 R6 2.68469 -0.00002 0.00001 -0.00005 -0.00004 2.68464 R7 2.05630 0.00000 0.00000 -0.00001 0.00000 2.05629 R8 2.06809 0.00002 0.00000 0.00006 0.00006 2.06815 R9 2.06755 -0.00003 0.00000 -0.00010 -0.00010 2.06745 R10 2.61865 -0.00001 0.00001 -0.00002 -0.00002 2.61863 R11 2.04644 0.00000 0.00000 -0.00002 -0.00002 2.04643 R12 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R13 2.04805 -0.00001 0.00000 -0.00004 -0.00004 2.04801 R14 2.62270 0.00002 0.00000 0.00003 0.00003 2.62273 R15 2.04631 -0.00001 0.00000 -0.00002 -0.00002 2.04629 R16 2.04822 -0.00001 0.00000 -0.00004 -0.00004 2.04817 A1 2.08560 -0.00002 0.00000 -0.00003 -0.00003 2.08557 A2 2.11057 0.00000 -0.00001 -0.00006 -0.00006 2.11051 A3 2.08702 0.00002 0.00000 0.00009 0.00009 2.08711 A4 2.16843 -0.00002 -0.00001 -0.00006 -0.00007 2.16836 A5 2.09136 0.00006 0.00000 0.00014 0.00014 2.09150 A6 2.02268 -0.00002 0.00001 -0.00008 -0.00007 2.02261 A7 2.06377 -0.00010 0.00001 -0.00038 -0.00037 2.06340 A8 1.84945 -0.00004 0.00001 -0.00024 -0.00023 1.84922 A9 1.94860 -0.00003 -0.00001 -0.00021 -0.00022 1.94838 A10 1.94040 0.00003 0.00000 0.00023 0.00023 1.94063 A11 1.90270 0.00001 -0.00001 -0.00004 -0.00005 1.90265 A12 1.91206 0.00001 0.00001 0.00004 0.00005 1.91211 A13 1.90936 0.00002 0.00000 0.00020 0.00020 1.90956 A14 2.09461 -0.00003 0.00000 -0.00008 -0.00008 2.09452 A15 2.07013 0.00002 0.00000 0.00011 0.00011 2.07024 A16 2.11845 0.00000 0.00000 -0.00003 -0.00003 2.11842 A17 2.10431 0.00000 0.00000 -0.00001 -0.00001 2.10430 A18 2.08366 0.00000 0.00000 0.00001 0.00001 2.08367 A19 2.09522 0.00000 0.00000 -0.00001 -0.00001 2.09521 A20 2.08027 0.00001 0.00000 0.00006 0.00006 2.08032 A21 2.10141 -0.00001 0.00000 -0.00004 -0.00004 2.10137 A22 2.10151 0.00000 0.00000 -0.00001 -0.00002 2.10150 A23 2.11019 -0.00002 0.00000 -0.00008 -0.00008 2.11011 A24 2.07800 0.00001 0.00000 0.00005 0.00005 2.07805 A25 2.09499 0.00001 0.00000 0.00003 0.00003 2.09502 D1 3.10951 0.00036 -0.00002 0.00001 -0.00001 3.10951 D2 0.01014 -0.00030 -0.00002 0.00003 0.00001 0.01015 D3 -0.03182 0.00039 -0.00002 -0.00043 -0.00046 -0.03228 D4 -3.13119 -0.00027 -0.00003 -0.00042 -0.00044 -3.13163 D5 -0.00739 0.00012 0.00000 -0.00003 -0.00003 -0.00742 D6 3.13856 0.00008 0.00001 0.00009 0.00010 3.13866 D7 3.13394 0.00010 0.00001 0.00041 0.00042 3.13436 D8 -0.00329 0.00006 0.00002 0.00053 0.00055 -0.00274 D9 0.29919 -0.00207 0.00000 0.00000 0.00000 0.29918 D10 -2.88312 -0.00143 0.00001 -0.00002 -0.00001 -2.88313 D11 -0.00646 0.00029 0.00002 -0.00002 0.00000 -0.00646 D12 3.13477 0.00026 0.00002 0.00023 0.00025 3.13502 D13 -3.10926 -0.00031 0.00001 0.00000 0.00001 -3.10925 D14 0.03197 -0.00035 0.00001 0.00025 0.00026 0.03223 D15 2.99982 0.00001 -0.00010 -0.00034 -0.00044 2.99939 D16 -1.21399 -0.00002 -0.00011 -0.00064 -0.00075 -1.21474 D17 0.92363 0.00001 -0.00012 -0.00037 -0.00049 0.92315 D18 -0.00011 -0.00011 0.00000 0.00001 0.00001 -0.00010 D19 -3.13870 -0.00008 0.00000 0.00016 0.00016 -3.13854 D20 -3.14134 -0.00007 0.00000 -0.00024 -0.00024 -3.14158 D21 0.00326 -0.00004 0.00000 -0.00009 -0.00010 0.00317 D22 0.00292 -0.00006 -0.00002 -0.00002 -0.00004 0.00288 D23 -3.13810 0.00001 -0.00001 -0.00031 -0.00031 -3.13842 D24 3.14148 -0.00010 -0.00002 -0.00017 -0.00018 3.14130 D25 0.00047 -0.00003 0.00000 -0.00046 -0.00046 0.00000 D26 0.00086 0.00006 0.00002 0.00003 0.00004 0.00091 D27 3.13805 0.00010 0.00001 -0.00010 -0.00009 3.13796 D28 -3.14131 -0.00001 0.00000 0.00032 0.00032 -3.14098 D29 -0.00412 0.00003 0.00000 0.00019 0.00019 -0.00393 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001216 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-7.322826D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3943 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0813 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3663 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3974 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4207 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0881 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0944 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0941 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3857 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3946 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3879 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.496 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9268 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.5772 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.2421 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8262 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 115.891 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2451 -DE/DX = -0.0001 ! ! A8 A(3,4,14) 105.9658 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.6466 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1768 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.0164 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5529 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.3982 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.0122 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.6096 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3782 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.568 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.3847 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0471 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1905 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.4017 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.4078 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.9047 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.0607 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0341 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.162 -DE/DX = 0.0004 ! ! D2 D(8,1,2,5) 0.581 -DE/DX = -0.0003 ! ! D3 D(9,1,2,3) -1.8231 -DE/DX = 0.0004 ! ! D4 D(9,1,2,5) -179.404 -DE/DX = -0.0003 ! ! D5 D(2,1,8,7) -0.4234 -DE/DX = 0.0001 ! ! D6 D(2,1,8,10) 179.8265 -DE/DX = 0.0001 ! ! D7 D(9,1,8,7) 179.5618 -DE/DX = 0.0001 ! ! D8 D(9,1,8,10) -0.1883 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 17.1421 -DE/DX = -0.0021 ! ! D10 D(5,2,3,4) -165.1906 -DE/DX = -0.0014 ! ! D11 D(1,2,5,6) -0.3704 -DE/DX = 0.0003 ! ! D12 D(1,2,5,13) 179.6092 -DE/DX = 0.0003 ! ! D13 D(3,2,5,6) -178.1476 -DE/DX = -0.0003 ! ! D14 D(3,2,5,13) 1.8319 -DE/DX = -0.0004 ! ! D15 D(2,3,4,14) 171.8772 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -69.5568 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 52.9203 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.0063 -DE/DX = -0.0001 ! ! D19 D(2,5,6,12) -179.8342 -DE/DX = -0.0001 ! ! D20 D(13,5,6,7) -179.9854 -DE/DX = -0.0001 ! ! D21 D(13,5,6,12) 0.1868 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1671 -DE/DX = -0.0001 ! ! D23 D(5,6,7,11) -179.8 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.9938 -DE/DX = -0.0001 ! ! D25 D(12,6,7,11) 0.0267 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.0494 -DE/DX = 0.0001 ! ! D27 D(6,7,8,10) 179.797 -DE/DX = 0.0001 ! ! D28 D(11,7,8,1) -179.9836 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.2359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03346176 RMS(Int)= 0.01145974 Iteration 2 RMS(Cart)= 0.00131563 RMS(Int)= 0.01142682 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.01142682 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01142682 Iteration 1 RMS(Cart)= 0.01378035 RMS(Int)= 0.00466823 Iteration 2 RMS(Cart)= 0.00565219 RMS(Int)= 0.00520100 Iteration 3 RMS(Cart)= 0.00231102 RMS(Int)= 0.00567684 Iteration 4 RMS(Cart)= 0.00094396 RMS(Int)= 0.00590293 Iteration 5 RMS(Cart)= 0.00038543 RMS(Int)= 0.00599980 Iteration 6 RMS(Cart)= 0.00015735 RMS(Int)= 0.00604005 Iteration 7 RMS(Cart)= 0.00006424 RMS(Int)= 0.00605660 Iteration 8 RMS(Cart)= 0.00002622 RMS(Int)= 0.00606338 Iteration 9 RMS(Cart)= 0.00001070 RMS(Int)= 0.00606615 Iteration 10 RMS(Cart)= 0.00000437 RMS(Int)= 0.00606728 Iteration 11 RMS(Cart)= 0.00000178 RMS(Int)= 0.00606774 Iteration 12 RMS(Cart)= 0.00000073 RMS(Int)= 0.00606793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012604 -0.152373 -0.024645 2 6 0 0.008059 -0.115474 1.369752 3 8 0 1.135469 -0.268622 2.126412 4 6 0 2.386364 0.070562 1.543985 5 6 0 -1.193371 -0.019408 2.077345 6 6 0 -2.395988 0.072172 1.395017 7 6 0 -2.423242 0.059824 0.001094 8 6 0 -1.229801 -0.054504 -0.697544 9 1 0 0.903107 -0.253408 -0.590885 10 1 0 -1.235513 -0.075890 -1.781175 11 1 0 -3.364350 0.133324 -0.529475 12 1 0 -3.320176 0.154545 1.955083 13 1 0 -1.158199 -0.015583 3.159693 14 1 0 3.115617 0.016485 2.349973 15 1 0 2.670443 -0.636321 0.757646 16 1 0 2.369478 1.084670 1.132657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395039 0.000000 3 O 2.441031 1.366397 0.000000 4 C 2.874952 2.391924 1.420917 0.000000 5 C 2.414592 1.397623 2.342650 3.620369 0.000000 6 C 2.783232 2.411492 3.622467 4.784672 1.385730 7 C 2.420096 2.795565 4.158038 5.051034 2.414473 8 C 1.394252 2.410338 3.689861 4.256377 2.775350 9 H 1.081371 2.159684 2.727257 2.619672 3.401387 10 H 2.141670 3.387681 4.574706 4.918956 3.859163 11 H 3.401569 3.878416 5.240579 6.113419 3.395878 12 H 3.866982 3.390084 4.478972 5.721945 2.137406 13 H 3.386902 2.138697 2.528362 3.896391 1.082925 14 H 3.931042 3.261159 2.013020 1.088279 4.317753 15 H 2.836358 2.781051 2.089227 1.094857 4.129315 16 H 2.923001 2.659484 2.083681 1.094482 3.847768 6 7 8 9 10 6 C 0.000000 7 C 1.394244 0.000000 8 C 2.398927 1.387612 0.000000 9 H 3.864432 3.393104 2.144816 0.000000 10 H 3.384792 2.146066 1.083857 2.453975 0.000000 11 H 2.155258 1.082862 2.149377 4.285384 2.478400 12 H 1.083781 2.152100 3.383755 4.948181 4.284687 13 H 2.157290 3.403346 3.858097 4.286301 4.941840 14 H 5.593999 6.016483 5.308018 3.690080 6.000603 15 H 5.155281 5.196404 4.203331 2.255800 4.692140 16 H 4.878898 5.030001 4.195493 2.628934 4.778417 11 12 13 14 15 11 H 0.000000 12 H 2.485042 0.000000 13 H 4.301074 2.480760 0.000000 14 H 7.091885 6.449374 4.349963 0.000000 15 H 6.218340 6.160100 4.562197 1.777594 0.000000 16 H 6.045206 5.823545 4.214729 1.783144 1.786903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0588448 1.5575310 1.2080291 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8251706708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.92D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000183 -0.024656 -0.010338 Rot= 0.999997 0.000038 -0.000513 0.002339 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875832124 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000534868 0.003192674 0.000032965 2 6 -0.002616956 -0.007132085 -0.000304352 3 8 0.000383250 0.004521426 0.001320955 4 6 0.000440623 -0.001895437 -0.001408032 5 6 0.000744869 0.001248194 -0.000022558 6 6 -0.000436010 -0.000029855 -0.000096049 7 6 -0.000219696 -0.000171817 0.000381443 8 6 0.000690824 0.000051680 -0.000205299 9 1 0.000286936 0.000183454 0.000062350 10 1 0.000020183 -0.000027574 -0.000006962 11 1 0.000006729 0.000062584 -0.000007564 12 1 -0.000010895 -0.000022327 -0.000010445 13 1 0.000017499 0.000052916 0.000008480 14 1 0.000098071 -0.000023495 -0.000142847 15 1 0.000365306 0.000301152 0.000473617 16 1 -0.000305600 -0.000311492 -0.000075702 ------------------------------------------------------------------- Cartesian Forces: Max 0.007132085 RMS 0.001445219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003473165 RMS 0.000638677 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 4 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00706 0.01862 0.02148 0.02186 0.02204 Eigenvalues --- 0.02215 0.02224 0.02243 0.02284 0.02923 Eigenvalues --- 0.09865 0.10529 0.14647 0.15915 0.15999 Eigenvalues --- 0.16000 0.16002 0.16048 0.16133 0.17086 Eigenvalues --- 0.21660 0.21959 0.23083 0.25047 0.30933 Eigenvalues --- 0.33466 0.34490 0.35026 0.35303 0.35527 Eigenvalues --- 0.35637 0.35645 0.36092 0.40460 0.42322 Eigenvalues --- 0.42856 0.45004 0.46558 0.47308 0.49731 Eigenvalues --- 0.527461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49698654D-04 EMin= 7.05918396D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02063728 RMS(Int)= 0.00039847 Iteration 2 RMS(Cart)= 0.00045755 RMS(Int)= 0.00003125 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003125 Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63624 -0.00043 0.00000 -0.00084 -0.00083 2.63541 R2 2.63476 -0.00037 0.00000 -0.00134 -0.00134 2.63342 R3 2.04350 0.00019 0.00000 0.00072 0.00072 2.04422 R4 2.58212 0.00061 0.00000 0.00157 0.00157 2.58369 R5 2.64113 -0.00045 0.00000 -0.00243 -0.00242 2.63871 R6 2.68514 0.00055 0.00000 0.00148 0.00148 2.68662 R7 2.05655 -0.00004 0.00000 -0.00006 -0.00006 2.05649 R8 2.06898 -0.00044 0.00000 -0.00081 -0.00081 2.06817 R9 2.06827 -0.00026 0.00000 -0.00152 -0.00152 2.06675 R10 2.61865 0.00029 0.00000 0.00108 0.00108 2.61973 R11 2.04643 0.00001 0.00000 -0.00011 -0.00011 2.04632 R12 2.63474 0.00006 0.00000 -0.00030 -0.00031 2.63443 R13 2.04805 0.00000 0.00000 -0.00021 -0.00021 2.04784 R14 2.62221 0.00057 0.00000 0.00169 0.00168 2.62389 R15 2.04631 0.00000 0.00000 -0.00008 -0.00008 2.04623 R16 2.04819 0.00001 0.00000 -0.00021 -0.00021 2.04799 A1 2.08688 -0.00013 0.00000 -0.00076 -0.00075 2.08613 A2 2.10984 -0.00014 0.00000 -0.00189 -0.00189 2.10795 A3 2.08646 0.00026 0.00000 0.00265 0.00264 2.08910 A4 2.16852 -0.00120 0.00000 -0.00507 -0.00520 2.16332 A5 2.08879 0.00065 0.00000 0.00344 0.00333 2.09212 A6 2.02263 0.00069 0.00000 0.00377 0.00365 2.02628 A7 2.06307 -0.00086 0.00000 -0.00462 -0.00462 2.05845 A8 1.84885 0.00020 0.00000 0.00056 0.00056 1.84941 A9 1.94840 0.00058 0.00000 0.00096 0.00096 1.94935 A10 1.94082 -0.00046 0.00000 -0.00085 -0.00085 1.93997 A11 1.90283 -0.00040 0.00000 -0.00256 -0.00256 1.90027 A12 1.91210 0.00015 0.00000 0.00151 0.00151 1.91361 A13 1.90955 -0.00008 0.00000 0.00036 0.00036 1.90991 A14 2.09588 -0.00025 0.00000 -0.00176 -0.00176 2.09411 A15 2.06956 0.00011 0.00000 0.00118 0.00118 2.07073 A16 2.11775 0.00014 0.00000 0.00059 0.00059 2.11834 A17 2.10443 -0.00022 0.00000 -0.00051 -0.00053 2.10390 A18 2.08361 0.00012 0.00000 0.00030 0.00030 2.08391 A19 2.09515 0.00010 0.00000 0.00021 0.00022 2.09537 A20 2.07977 0.00014 0.00000 0.00133 0.00130 2.08108 A21 2.10162 -0.00007 0.00000 -0.00053 -0.00053 2.10109 A22 2.10178 -0.00007 0.00000 -0.00077 -0.00076 2.10102 A23 2.11022 -0.00016 0.00000 -0.00126 -0.00127 2.10895 A24 2.07800 0.00006 0.00000 0.00103 0.00104 2.07904 A25 2.09494 0.00010 0.00000 0.00022 0.00023 2.09517 D1 3.08322 0.00100 0.00000 0.01270 0.01264 3.09586 D2 0.03179 -0.00092 0.00000 -0.01721 -0.01723 0.01456 D3 -0.06105 0.00103 0.00000 0.01317 0.01312 -0.04793 D4 -3.11248 -0.00089 0.00000 -0.01674 -0.01675 -3.12923 D5 -0.01630 0.00033 0.00000 0.00545 0.00542 -0.01088 D6 3.13289 0.00023 0.00000 0.00528 0.00528 3.13817 D7 3.12793 0.00031 0.00000 0.00499 0.00495 3.13288 D8 -0.00606 0.00020 0.00000 0.00482 0.00481 -0.00125 D9 0.44878 -0.00347 0.00000 0.00000 0.00000 0.44878 D10 -2.77988 -0.00162 0.00000 0.02889 0.02885 -2.75103 D11 -0.02790 0.00095 0.00000 0.01878 0.01880 -0.00911 D12 3.11684 0.00075 0.00000 0.01586 0.01590 3.13274 D13 -3.08668 -0.00072 0.00000 -0.00825 -0.00834 -3.09501 D14 0.05807 -0.00092 0.00000 -0.01117 -0.01124 0.04683 D15 2.99936 -0.00031 0.00000 -0.04879 -0.04879 2.95058 D16 -1.21477 -0.00034 0.00000 -0.05101 -0.05101 -1.26578 D17 0.92326 -0.00036 0.00000 -0.05048 -0.05048 0.87278 D18 0.00821 -0.00039 0.00000 -0.00842 -0.00842 -0.00022 D19 -3.13270 -0.00029 0.00000 -0.00457 -0.00456 -3.13726 D20 -3.13662 -0.00018 0.00000 -0.00542 -0.00544 3.14112 D21 0.00565 -0.00008 0.00000 -0.00157 -0.00158 0.00408 D22 0.00744 -0.00022 0.00000 -0.00349 -0.00348 0.00396 D23 -3.13967 0.00009 0.00000 0.00113 0.00114 -3.13853 D24 -3.13484 -0.00032 0.00000 -0.00737 -0.00737 3.14098 D25 0.00123 -0.00001 0.00000 -0.00274 -0.00275 -0.00152 D26 -0.00336 0.00024 0.00000 0.00498 0.00499 0.00163 D27 3.13055 0.00035 0.00000 0.00515 0.00514 3.13569 D28 -3.13943 -0.00007 0.00000 0.00035 0.00036 -3.13906 D29 -0.00551 0.00004 0.00000 0.00052 0.00051 -0.00500 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.089469 0.001800 NO RMS Displacement 0.020668 0.001200 NO Predicted change in Energy=-7.576962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010623 -0.158279 -0.021957 2 6 0 0.005581 -0.138787 1.372413 3 8 0 1.136829 -0.290829 2.125061 4 6 0 2.380575 0.070542 1.538775 5 6 0 -1.192888 -0.027864 2.080325 6 6 0 -2.394577 0.073496 1.396584 7 6 0 -2.419456 0.066090 0.002745 8 6 0 -1.225259 -0.048954 -0.696253 9 1 0 0.908021 -0.255138 -0.584898 10 1 0 -1.229897 -0.061628 -1.779916 11 1 0 -3.359312 0.148256 -0.528689 12 1 0 -3.318677 0.163224 1.955446 13 1 0 -1.157950 -0.023054 3.162618 14 1 0 3.106716 0.063830 2.349303 15 1 0 2.693386 -0.650454 0.777139 16 1 0 2.332825 1.069549 1.096237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394600 0.000000 3 O 2.438012 1.367230 0.000000 4 C 2.864624 2.389998 1.421698 0.000000 5 C 2.415440 1.396343 2.344938 3.615605 0.000000 6 C 2.783741 2.409649 3.624119 4.777270 1.386302 7 C 2.419386 2.792628 4.156776 5.039812 2.414464 8 C 1.393545 2.408820 3.687516 4.244015 2.776847 9 H 1.081754 2.158472 2.719836 2.604701 3.401307 10 H 2.141586 3.386671 4.571955 4.905781 3.860566 11 H 3.400656 3.875447 5.239320 6.101372 3.395786 12 H 3.867391 3.388486 4.481794 5.715215 2.138011 13 H 3.387649 2.138232 2.532635 3.894456 1.082867 14 H 3.923010 3.257669 2.014081 1.088247 4.308985 15 H 2.862246 2.800080 2.090238 1.094429 4.145967 16 H 2.872223 2.636743 2.083150 1.093680 3.821439 6 7 8 9 10 6 C 0.000000 7 C 1.394081 0.000000 8 C 2.400472 1.388503 0.000000 9 H 3.865414 3.394203 2.146111 0.000000 10 H 3.385984 2.146914 1.083747 2.456870 0.000000 11 H 2.154757 1.082821 2.149686 4.286725 2.478715 12 H 1.083670 2.151994 3.385104 4.949076 4.285615 13 H 2.158111 3.403549 3.859545 4.285555 4.943209 14 H 5.583188 6.003742 5.296616 3.680426 5.989358 15 H 5.176406 5.220563 4.229475 2.280120 4.719894 16 H 4.840522 4.978637 4.138119 2.571201 4.716440 11 12 13 14 15 11 H 0.000000 12 H 2.484513 0.000000 13 H 4.301289 2.482077 0.000000 14 H 7.078099 6.438221 4.342397 0.000000 15 H 6.243258 6.180242 4.573504 1.775597 0.000000 16 H 5.990791 5.787844 4.201098 1.783410 1.786124 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0457086 1.5617756 1.2108693 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9438893622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.92D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000734 -0.003022 0.001139 Rot= 0.999998 -0.001826 -0.000086 0.000604 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875909753 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000414448 0.002313007 -0.000158720 2 6 -0.000705429 -0.004406603 -0.000226759 3 8 0.000014270 0.004175009 0.001047793 4 6 0.000538791 -0.002252411 -0.000599826 5 6 -0.000034978 0.000049196 0.000007135 6 6 -0.000087992 0.000029398 -0.000118416 7 6 -0.000004509 -0.000056865 0.000036832 8 6 -0.000009180 -0.000072793 0.000056272 9 1 -0.000088254 -0.000048961 0.000048590 10 1 -0.000014123 0.000035563 -0.000064677 11 1 -0.000031347 0.000045497 -0.000029518 12 1 -0.000069454 -0.000014774 0.000005179 13 1 0.000015467 -0.000036910 0.000023873 14 1 0.000110347 0.000066850 -0.000007180 15 1 0.000057242 0.000100001 0.000019328 16 1 -0.000105298 0.000074795 -0.000039905 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406603 RMS 0.001019434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002904959 RMS 0.000463692 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 4 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.76D-05 DEPred=-7.58D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.8823D-01 3.0821D-01 Trust test= 1.02D+00 RLast= 1.03D-01 DXMaxT set to 3.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01900 0.02148 0.02185 0.02204 Eigenvalues --- 0.02215 0.02223 0.02244 0.02275 0.02987 Eigenvalues --- 0.09875 0.10546 0.14651 0.15909 0.15997 Eigenvalues --- 0.16000 0.16003 0.16049 0.16090 0.16838 Eigenvalues --- 0.21649 0.21968 0.23050 0.25020 0.31412 Eigenvalues --- 0.33508 0.34479 0.35021 0.35314 0.35527 Eigenvalues --- 0.35639 0.35645 0.36132 0.40621 0.42167 Eigenvalues --- 0.42922 0.45018 0.46561 0.47335 0.49706 Eigenvalues --- 0.527161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.41566328D-06 EMin= 6.65284475D-03 Quartic linear search produced a step of 0.03172. Iteration 1 RMS(Cart)= 0.00257632 RMS(Int)= 0.00000673 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 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 2.63541 0.00010 -0.00003 0.00038 0.00036 2.63577 R2 2.63342 0.00006 -0.00004 0.00001 -0.00003 2.63339 R3 2.04422 -0.00010 0.00002 -0.00029 -0.00027 2.04395 R4 2.58369 0.00050 0.00005 0.00092 0.00097 2.58466 R5 2.63871 0.00013 -0.00008 0.00025 0.00018 2.63888 R6 2.68662 0.00028 0.00005 0.00066 0.00071 2.68733 R7 2.05649 0.00007 0.00000 0.00016 0.00016 2.05665 R8 2.06817 -0.00006 -0.00003 -0.00001 -0.00004 2.06814 R9 2.06675 0.00009 -0.00005 0.00024 0.00019 2.06695 R10 2.61973 0.00018 0.00003 0.00047 0.00051 2.62024 R11 2.04632 0.00003 0.00000 0.00008 0.00007 2.04640 R12 2.63443 -0.00003 -0.00001 -0.00020 -0.00021 2.63423 R13 2.04784 0.00006 -0.00001 0.00020 0.00019 2.04803 R14 2.62389 0.00002 0.00005 0.00007 0.00013 2.62402 R15 2.04623 0.00004 0.00000 0.00014 0.00014 2.04637 R16 2.04799 0.00006 -0.00001 0.00021 0.00020 2.04819 A1 2.08613 0.00002 -0.00002 0.00013 0.00011 2.08623 A2 2.10795 0.00000 -0.00006 -0.00013 -0.00019 2.10776 A3 2.08910 -0.00001 0.00008 0.00000 0.00008 2.08919 A4 2.16332 -0.00004 -0.00016 -0.00032 -0.00049 2.16283 A5 2.09212 -0.00007 0.00011 -0.00035 -0.00024 2.09188 A6 2.02628 0.00015 0.00012 0.00064 0.00075 2.02703 A7 2.05845 0.00041 -0.00015 0.00148 0.00133 2.05979 A8 1.84941 0.00018 0.00002 0.00103 0.00105 1.85046 A9 1.94935 0.00016 0.00003 0.00092 0.00095 1.95030 A10 1.93997 -0.00023 -0.00003 -0.00143 -0.00146 1.93851 A11 1.90027 -0.00005 -0.00008 0.00034 0.00025 1.90052 A12 1.91361 -0.00002 0.00005 -0.00027 -0.00023 1.91338 A13 1.90991 -0.00004 0.00001 -0.00052 -0.00051 1.90940 A14 2.09411 0.00001 -0.00006 0.00011 0.00005 2.09416 A15 2.07073 -0.00003 0.00004 -0.00016 -0.00012 2.07061 A16 2.11834 0.00001 0.00002 0.00005 0.00007 2.11841 A17 2.10390 0.00000 -0.00002 0.00003 0.00002 2.10391 A18 2.08391 0.00003 0.00001 0.00010 0.00011 2.08402 A19 2.09537 -0.00003 0.00001 -0.00013 -0.00012 2.09525 A20 2.08108 0.00000 0.00004 -0.00005 -0.00001 2.08106 A21 2.10109 0.00000 -0.00002 0.00009 0.00008 2.10117 A22 2.10102 -0.00001 -0.00002 -0.00004 -0.00006 2.10095 A23 2.10895 0.00004 -0.00004 0.00012 0.00008 2.10904 A24 2.07904 0.00000 0.00003 0.00013 0.00017 2.07921 A25 2.09517 -0.00004 0.00001 -0.00025 -0.00024 2.09492 D1 3.09586 0.00051 0.00040 -0.00017 0.00023 3.09609 D2 0.01456 -0.00042 -0.00055 0.00048 -0.00006 0.01449 D3 -0.04793 0.00058 0.00042 0.00141 0.00182 -0.04610 D4 -3.12923 -0.00035 -0.00053 0.00206 0.00153 -3.12770 D5 -0.01088 0.00018 0.00017 0.00024 0.00041 -0.01047 D6 3.13817 0.00010 0.00017 -0.00068 -0.00052 3.13765 D7 3.13288 0.00010 0.00016 -0.00132 -0.00117 3.13172 D8 -0.00125 0.00002 0.00015 -0.00225 -0.00210 -0.00335 D9 0.44878 -0.00290 0.00000 0.00000 0.00000 0.44878 D10 -2.75103 -0.00201 0.00091 -0.00066 0.00025 -2.75078 D11 -0.00911 0.00042 0.00060 -0.00065 -0.00005 -0.00916 D12 3.13274 0.00034 0.00050 -0.00116 -0.00065 3.13208 D13 -3.09501 -0.00044 -0.00026 -0.00002 -0.00029 -3.09530 D14 0.04683 -0.00052 -0.00036 -0.00053 -0.00088 0.04594 D15 2.95058 -0.00010 -0.00155 -0.00529 -0.00684 2.94374 D16 -1.26578 0.00004 -0.00162 -0.00376 -0.00538 -1.27116 D17 0.87278 -0.00006 -0.00160 -0.00480 -0.00640 0.86638 D18 -0.00022 -0.00016 -0.00027 0.00010 -0.00017 -0.00039 D19 -3.13726 -0.00012 -0.00014 -0.00008 -0.00023 -3.13749 D20 3.14112 -0.00008 -0.00017 0.00062 0.00044 3.14157 D21 0.00408 -0.00004 -0.00005 0.00044 0.00039 0.00447 D22 0.00396 -0.00008 -0.00011 0.00063 0.00052 0.00448 D23 -3.13853 0.00004 0.00004 0.00085 0.00089 -3.13764 D24 3.14098 -0.00012 -0.00023 0.00080 0.00057 3.14155 D25 -0.00152 0.00000 -0.00009 0.00103 0.00095 -0.00057 D26 0.00163 0.00007 0.00016 -0.00080 -0.00064 0.00099 D27 3.13569 0.00015 0.00016 0.00014 0.00030 3.13599 D28 -3.13906 -0.00005 0.00001 -0.00102 -0.00101 -3.14007 D29 -0.00500 0.00003 0.00002 -0.00009 -0.00007 -0.00507 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.010959 0.001800 NO RMS Displacement 0.002576 0.001200 NO Predicted change in Energy=-1.801568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011156 -0.158055 -0.022125 2 6 0 0.005291 -0.139259 1.372441 3 8 0 1.137490 -0.291592 2.124536 4 6 0 2.382009 0.069932 1.539076 5 6 0 -1.193298 -0.028540 2.080366 6 6 0 -2.395189 0.073363 1.396515 7 6 0 -2.420034 0.066908 0.002779 8 6 0 -1.225817 -0.048347 -0.696283 9 1 0 0.907231 -0.256146 -0.585001 10 1 0 -1.230659 -0.059987 -1.780065 11 1 0 -3.359821 0.150311 -0.528734 12 1 0 -3.319460 0.162719 1.955355 13 1 0 -1.158364 -0.024883 3.162703 14 1 0 3.107155 0.069629 2.350634 15 1 0 2.698546 -0.652921 0.780774 16 1 0 2.331369 1.066869 1.091963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394790 0.000000 3 O 2.438314 1.367746 0.000000 4 C 2.866455 2.391719 1.422072 0.000000 5 C 2.415513 1.396436 2.346001 3.617391 0.000000 6 C 2.783830 2.409998 3.625332 4.779326 1.386571 7 C 2.419488 2.792969 4.157686 5.041809 2.414613 8 C 1.393530 2.409047 3.688008 4.245848 2.776910 9 H 1.081613 2.158411 2.719534 2.606338 3.401207 10 H 2.141765 3.387056 4.572491 4.907642 3.860740 11 H 3.400779 3.875860 5.240317 6.103352 3.396058 12 H 3.867583 3.388945 4.483238 5.717399 2.138404 13 H 3.387765 2.138273 2.533747 3.896075 1.082906 14 H 3.925008 3.259150 2.015237 1.088331 4.310056 15 H 2.869151 2.804915 2.091208 1.094410 4.150331 16 H 2.868632 2.635157 2.082538 1.093782 3.821013 6 7 8 9 10 6 C 0.000000 7 C 1.393972 0.000000 8 C 2.400426 1.388570 0.000000 9 H 3.865354 3.394193 2.146033 0.000000 10 H 3.385937 2.146916 1.083855 2.457078 0.000000 11 H 2.154766 1.082895 2.149770 4.286736 2.478585 12 H 1.083773 2.151905 3.385125 4.949118 4.285562 13 H 2.158427 3.403726 3.859646 4.285493 4.943421 14 H 5.584456 6.005185 5.298327 3.682900 5.991336 15 H 5.181965 5.227169 4.236488 2.287265 4.727380 16 H 4.839437 4.976150 4.134622 2.567244 4.712365 11 12 13 14 15 11 H 0.000000 12 H 2.484447 0.000000 13 H 4.301605 2.482583 0.000000 14 H 7.079481 6.439433 4.343161 0.000000 15 H 6.250104 6.185573 4.576437 1.775810 0.000000 16 H 5.988019 5.787469 4.202157 1.783420 1.785871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0460067 1.5606332 1.2102065 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8811058362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.92D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000214 0.000284 -0.000112 Rot= 1.000000 -0.000145 -0.000032 0.000035 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) = -346.875911309 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000321791 0.002203707 0.000016821 2 6 -0.000382350 -0.004368897 -0.000340954 3 8 -0.000147372 0.004051421 0.001059575 4 6 0.000182446 -0.001906313 -0.000760586 5 6 0.000015930 0.000003551 -0.000002414 6 6 0.000022349 0.000022429 0.000028411 7 6 0.000008623 -0.000038618 -0.000026155 8 6 -0.000015164 0.000019310 -0.000008729 9 1 0.000020324 -0.000011404 -0.000003067 10 1 0.000007747 0.000002434 0.000006522 11 1 0.000007483 0.000010243 0.000000024 12 1 0.000009847 -0.000010674 -0.000006149 13 1 -0.000006181 -0.000011350 0.000000153 14 1 -0.000022203 -0.000004723 0.000014232 15 1 -0.000042900 0.000009479 0.000037655 16 1 0.000019632 0.000029402 -0.000015340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004368897 RMS 0.000980284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002878096 RMS 0.000448004 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 4 out of 43 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= -1.56D-06 DEPred=-1.80D-06 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 5.8823D-01 3.5970D-02 Trust test= 8.64D-01 RLast= 1.20D-02 DXMaxT set to 3.50D-01 ITU= 1 1 0 Eigenvalues --- 0.00634 0.01878 0.02149 0.02186 0.02194 Eigenvalues --- 0.02206 0.02218 0.02238 0.02285 0.02985 Eigenvalues --- 0.09911 0.10604 0.14652 0.15891 0.16000 Eigenvalues --- 0.16002 0.16004 0.16050 0.16174 0.17773 Eigenvalues --- 0.21632 0.21968 0.23085 0.25808 0.31955 Eigenvalues --- 0.33585 0.34217 0.35054 0.35424 0.35536 Eigenvalues --- 0.35643 0.35653 0.36199 0.41318 0.42225 Eigenvalues --- 0.43296 0.44999 0.46558 0.47334 0.49815 Eigenvalues --- 0.547901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.17247307D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88480 0.11520 Iteration 1 RMS(Cart)= 0.00031581 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000022 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 2.63577 -0.00006 -0.00004 -0.00006 -0.00010 2.63567 R2 2.63339 0.00000 0.00000 0.00001 0.00001 2.63340 R3 2.04395 0.00002 0.00003 0.00001 0.00004 2.04400 R4 2.58466 -0.00007 -0.00011 0.00002 -0.00009 2.58458 R5 2.63888 -0.00005 -0.00002 -0.00005 -0.00007 2.63881 R6 2.68733 -0.00005 -0.00008 -0.00001 -0.00009 2.68724 R7 2.05665 -0.00001 -0.00002 0.00001 -0.00001 2.05664 R8 2.06814 -0.00004 0.00000 -0.00013 -0.00013 2.06801 R9 2.06695 0.00003 -0.00002 0.00010 0.00008 2.06703 R10 2.62024 -0.00003 -0.00006 -0.00001 -0.00007 2.62017 R11 2.04640 0.00000 -0.00001 0.00001 0.00000 2.04640 R12 2.63423 0.00003 0.00002 0.00003 0.00005 2.63428 R13 2.04803 -0.00001 -0.00002 -0.00001 -0.00003 2.04800 R14 2.62402 0.00000 -0.00001 -0.00002 -0.00003 2.62398 R15 2.04637 -0.00001 -0.00002 0.00000 -0.00002 2.04636 R16 2.04819 -0.00001 -0.00002 0.00000 -0.00003 2.04816 A1 2.08623 -0.00003 -0.00001 0.00000 -0.00001 2.08622 A2 2.10776 0.00001 0.00002 -0.00004 -0.00002 2.10774 A3 2.08919 0.00002 -0.00001 0.00004 0.00003 2.08922 A4 2.16283 -0.00003 0.00006 -0.00010 -0.00004 2.16279 A5 2.09188 0.00008 0.00003 0.00006 0.00009 2.09197 A6 2.02703 -0.00001 -0.00009 0.00003 -0.00005 2.02698 A7 2.05979 -0.00012 -0.00015 -0.00019 -0.00034 2.05944 A8 1.85046 -0.00003 -0.00012 -0.00001 -0.00013 1.85033 A9 1.95030 -0.00006 -0.00011 -0.00022 -0.00033 1.94998 A10 1.93851 0.00005 0.00017 0.00011 0.00028 1.93879 A11 1.90052 0.00002 -0.00003 0.00010 0.00007 1.90060 A12 1.91338 0.00000 0.00003 -0.00001 0.00002 1.91340 A13 1.90940 0.00001 0.00006 0.00003 0.00009 1.90948 A14 2.09416 -0.00004 -0.00001 -0.00005 -0.00006 2.09411 A15 2.07061 0.00002 0.00001 0.00003 0.00005 2.07066 A16 2.11841 0.00002 -0.00001 0.00002 0.00001 2.11842 A17 2.10391 0.00000 0.00000 0.00001 0.00001 2.10392 A18 2.08402 0.00000 -0.00001 0.00000 -0.00001 2.08401 A19 2.09525 0.00000 0.00001 -0.00001 0.00000 2.09525 A20 2.08106 0.00001 0.00000 0.00001 0.00001 2.08107 A21 2.10117 0.00000 -0.00001 -0.00001 -0.00001 2.10115 A22 2.10095 0.00000 0.00001 0.00000 0.00000 2.10096 A23 2.10904 -0.00001 -0.00001 -0.00003 -0.00004 2.10899 A24 2.07921 0.00000 -0.00002 0.00001 -0.00001 2.07920 A25 2.09492 0.00001 0.00003 0.00002 0.00005 2.09497 D1 3.09609 0.00050 -0.00003 0.00008 0.00005 3.09614 D2 0.01449 -0.00041 0.00001 0.00008 0.00009 0.01458 D3 -0.04610 0.00055 -0.00021 0.00044 0.00023 -0.04588 D4 -3.12770 -0.00036 -0.00018 0.00044 0.00026 -3.12744 D5 -0.01047 0.00017 -0.00005 -0.00016 -0.00021 -0.01068 D6 3.13765 0.00011 0.00006 -0.00012 -0.00006 3.13759 D7 3.13172 0.00011 0.00013 -0.00052 -0.00038 3.13133 D8 -0.00335 0.00006 0.00024 -0.00047 -0.00023 -0.00358 D9 0.44878 -0.00288 0.00000 0.00000 0.00000 0.44878 D10 -2.75078 -0.00199 -0.00003 0.00000 -0.00003 -2.75081 D11 -0.00916 0.00041 0.00001 -0.00004 -0.00003 -0.00920 D12 3.13208 0.00034 0.00008 -0.00032 -0.00025 3.13183 D13 -3.09530 -0.00044 0.00003 -0.00003 0.00000 -3.09530 D14 0.04594 -0.00050 0.00010 -0.00032 -0.00021 0.04573 D15 2.94374 0.00001 0.00079 -0.00106 -0.00027 2.94347 D16 -1.27116 -0.00001 0.00062 -0.00106 -0.00044 -1.27160 D17 0.86638 0.00000 0.00074 -0.00110 -0.00037 0.86601 D18 -0.00039 -0.00016 0.00002 0.00008 0.00010 -0.00028 D19 -3.13749 -0.00012 0.00003 -0.00022 -0.00019 -3.13768 D20 3.14157 -0.00009 -0.00005 0.00037 0.00032 -3.14130 D21 0.00447 -0.00005 -0.00004 0.00007 0.00003 0.00449 D22 0.00448 -0.00009 -0.00006 -0.00016 -0.00022 0.00426 D23 -3.13764 0.00003 -0.00010 0.00023 0.00013 -3.13751 D24 3.14155 -0.00013 -0.00007 0.00014 0.00008 -3.14156 D25 -0.00057 -0.00001 -0.00011 0.00054 0.00043 -0.00015 D26 0.00099 0.00009 0.00007 0.00020 0.00028 0.00126 D27 3.13599 0.00014 -0.00003 0.00016 0.00012 3.13612 D28 -3.14007 -0.00003 0.00012 -0.00019 -0.00008 -3.14015 D29 -0.00507 0.00002 0.00001 -0.00024 -0.00023 -0.00530 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-7.836649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 -DE/DX = -0.0001 ! ! R2 R(1,8) 1.3935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3677 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.3964 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4221 -DE/DX = -0.0001 ! ! R7 R(4,14) 1.0883 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0944 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0938 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3866 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3886 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5324 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.7659 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.7017 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.9211 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8558 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 116.1405 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0171 -DE/DX = -0.0001 ! ! A8 A(3,4,14) 106.0236 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.7442 -DE/DX = -0.0001 ! ! A10 A(3,4,16) 111.0687 -DE/DX = 0.0001 ! ! A11 A(14,4,15) 108.8919 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.6287 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4005 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.9867 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.6373 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3759 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5454 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.4053 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0488 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.2362 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.3881 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3758 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.8388 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.13 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0301 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.3928 -DE/DX = 0.0005 ! ! D2 D(8,1,2,5) 0.8304 -DE/DX = -0.0004 ! ! D3 D(9,1,2,3) -2.6415 -DE/DX = 0.0006 ! ! D4 D(9,1,2,5) -179.2039 -DE/DX = -0.0004 ! ! D5 D(2,1,8,7) -0.5998 -DE/DX = 0.0002 ! ! D6 D(2,1,8,10) 179.7742 -DE/DX = 0.0001 ! ! D7 D(9,1,8,7) 179.4341 -DE/DX = 0.0001 ! ! D8 D(9,1,8,10) -0.1918 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 25.7131 -DE/DX = -0.0029 ! ! D10 D(5,2,3,4) -157.6079 -DE/DX = -0.002 ! ! D11 D(1,2,5,6) -0.5249 -DE/DX = 0.0004 ! ! D12 D(1,2,5,13) 179.4551 -DE/DX = 0.0003 ! ! D13 D(3,2,5,6) -177.3476 -DE/DX = -0.0004 ! ! D14 D(3,2,5,13) 2.6324 -DE/DX = -0.0005 ! ! D15 D(2,3,4,14) 168.6638 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -72.8321 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 49.6397 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.0222 -DE/DX = -0.0002 ! ! D19 D(2,5,6,12) -179.7647 -DE/DX = -0.0001 ! ! D20 D(13,5,6,7) -180.0016 -DE/DX = -0.0001 ! ! D21 D(13,5,6,12) 0.2559 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2566 -DE/DX = -0.0001 ! ! D23 D(5,6,7,11) -179.7738 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -180.0025 -DE/DX = -0.0001 ! ! D25 D(12,6,7,11) -0.0329 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.0566 -DE/DX = 0.0001 ! ! D27 D(6,7,8,10) 179.6792 -DE/DX = 0.0001 ! ! D28 D(11,7,8,1) -179.913 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.2904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03391561 RMS(Int)= 0.01145992 Iteration 2 RMS(Cart)= 0.00128898 RMS(Int)= 0.01142759 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.01142759 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01142759 Iteration 1 RMS(Cart)= 0.01399370 RMS(Int)= 0.00466878 Iteration 2 RMS(Cart)= 0.00574340 RMS(Int)= 0.00520160 Iteration 3 RMS(Cart)= 0.00234889 RMS(Int)= 0.00567751 Iteration 4 RMS(Cart)= 0.00095952 RMS(Int)= 0.00590364 Iteration 5 RMS(Cart)= 0.00039180 RMS(Int)= 0.00600052 Iteration 6 RMS(Cart)= 0.00015995 RMS(Int)= 0.00604078 Iteration 7 RMS(Cart)= 0.00006530 RMS(Int)= 0.00605734 Iteration 8 RMS(Cart)= 0.00002666 RMS(Int)= 0.00606411 Iteration 9 RMS(Cart)= 0.00001088 RMS(Int)= 0.00606688 Iteration 10 RMS(Cart)= 0.00000444 RMS(Int)= 0.00606801 Iteration 11 RMS(Cart)= 0.00000181 RMS(Int)= 0.00606847 Iteration 12 RMS(Cart)= 0.00000074 RMS(Int)= 0.00606866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021190 -0.204642 -0.042050 2 6 0 0.013096 -0.159457 1.351966 3 8 0 1.144099 -0.359303 2.094702 4 6 0 2.381931 0.093841 1.560505 5 6 0 -1.178286 -0.026202 2.068856 6 6 0 -2.384258 0.097130 1.395859 7 6 0 -2.423201 0.080075 0.002902 8 6 0 -1.239380 -0.072737 -0.705830 9 1 0 0.887740 -0.338205 -0.613050 10 1 0 -1.255483 -0.099862 -1.789225 11 1 0 -3.366132 0.179193 -0.520281 12 1 0 -3.300992 0.209054 1.962993 13 1 0 -1.134055 -0.019435 3.150842 14 1 0 3.101666 0.028719 2.374443 15 1 0 2.722518 -0.538575 0.734321 16 1 0 2.307222 1.130406 1.217980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395170 0.000000 3 O 2.438755 1.367758 0.000000 4 C 2.903836 2.391448 1.422298 0.000000 5 C 2.413843 1.396811 2.346295 3.598329 0.000000 6 C 2.782578 2.411446 3.625744 4.769033 1.386544 7 C 2.419243 2.795155 4.158642 5.051297 2.414389 8 C 1.393552 2.410548 3.688640 4.275267 2.775749 9 H 1.081681 2.158296 2.719942 2.672753 3.399769 10 H 2.141746 3.388204 4.572766 4.948635 3.859556 11 H 3.400687 3.878038 5.241211 6.113688 3.395952 12 H 3.866322 3.390035 4.483215 5.698323 2.138325 13 H 3.386344 2.138110 2.533955 3.860590 1.082910 14 H 3.955519 3.258854 2.015164 1.088465 4.291199 15 H 2.870923 2.804671 2.091453 1.094773 4.154489 16 H 2.965052 2.635282 2.083441 1.094245 3.769681 6 7 8 9 10 6 C 0.000000 7 C 1.393606 0.000000 8 C 2.399312 1.388194 0.000000 9 H 3.864092 3.393623 2.145628 0.000000 10 H 3.384923 2.146546 1.083854 2.456338 0.000000 11 H 2.154624 1.082896 2.149645 4.286226 2.478494 12 H 1.083775 2.151537 3.384120 4.947824 4.284703 13 H 2.157906 3.403135 3.858478 4.284408 4.942213 14 H 5.572941 6.012570 5.323820 3.736472 6.028052 15 H 5.188536 5.234130 4.241188 2.285163 4.731304 16 H 4.807211 4.995649 4.210342 2.743068 4.821795 11 12 13 14 15 11 H 0.000000 12 H 2.484308 0.000000 13 H 4.301019 2.481695 0.000000 14 H 7.087629 6.418399 4.306558 0.000000 15 H 6.257865 6.192839 4.580636 1.776394 0.000000 16 H 6.009434 5.732015 4.111018 1.783890 1.786587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0455245 1.5530791 1.2110046 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6990504302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.01D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000364 -0.023373 -0.014367 Rot= 0.999997 0.000125 -0.000714 0.002221 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875036622 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000879291 0.003646103 0.000060508 2 6 -0.003428586 -0.008098858 -0.000460639 3 8 0.000531059 0.005055603 0.001935799 4 6 0.000569291 -0.001994673 -0.001861572 5 6 0.000898474 0.001333909 -0.000049631 6 6 -0.000530335 0.000056229 -0.000073777 7 6 -0.000244505 -0.000138166 0.000462100 8 6 0.000806935 0.000051274 -0.000282290 9 1 0.000357766 0.000083775 0.000061950 10 1 0.000024890 -0.000039354 -0.000006983 11 1 0.000003154 0.000047000 -0.000004180 12 1 -0.000017985 -0.000045542 -0.000007972 13 1 0.000022018 0.000027091 0.000013021 14 1 0.000117435 0.000015181 -0.000144864 15 1 0.000171313 0.000285994 0.000341855 16 1 -0.000160216 -0.000285566 0.000016676 ------------------------------------------------------------------- Cartesian Forces: Max 0.008098858 RMS 0.001667139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003960351 RMS 0.000739512 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 5 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00634 0.01878 0.02149 0.02186 0.02194 Eigenvalues --- 0.02206 0.02218 0.02238 0.02285 0.02991 Eigenvalues --- 0.09910 0.10605 0.14651 0.15891 0.15999 Eigenvalues --- 0.16002 0.16004 0.16050 0.16173 0.17773 Eigenvalues --- 0.21622 0.21967 0.23060 0.25747 0.31944 Eigenvalues --- 0.33583 0.34217 0.35053 0.35424 0.35536 Eigenvalues --- 0.35643 0.35653 0.36198 0.41312 0.42223 Eigenvalues --- 0.43287 0.44993 0.46557 0.47334 0.49807 Eigenvalues --- 0.547871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40267073D-04 EMin= 6.33949719D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01596733 RMS(Int)= 0.00018866 Iteration 2 RMS(Cart)= 0.00024788 RMS(Int)= 0.00004051 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004051 Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63649 -0.00056 0.00000 -0.00080 -0.00079 2.63570 R2 2.63343 -0.00043 0.00000 -0.00146 -0.00146 2.63197 R3 2.04408 0.00026 0.00000 0.00059 0.00059 2.04467 R4 2.58469 0.00072 0.00000 0.00264 0.00264 2.58732 R5 2.63959 -0.00053 0.00000 -0.00245 -0.00244 2.63715 R6 2.68775 0.00060 0.00000 0.00211 0.00211 2.68987 R7 2.05690 -0.00003 0.00000 0.00006 0.00006 2.05696 R8 2.06882 -0.00037 0.00000 -0.00127 -0.00127 2.06755 R9 2.06782 -0.00026 0.00000 -0.00088 -0.00088 2.06694 R10 2.62019 0.00035 0.00000 0.00156 0.00156 2.62175 R11 2.04640 0.00001 0.00000 -0.00003 -0.00003 2.04637 R12 2.63353 0.00011 0.00000 -0.00039 -0.00040 2.63314 R13 2.04804 0.00001 0.00000 -0.00007 -0.00007 2.04797 R14 2.62331 0.00071 0.00000 0.00197 0.00197 2.62527 R15 2.04638 0.00000 0.00000 0.00002 0.00002 2.04640 R16 2.04819 0.00001 0.00000 -0.00003 -0.00003 2.04816 A1 2.08788 -0.00018 0.00000 -0.00080 -0.00079 2.08709 A2 2.10690 -0.00015 0.00000 -0.00199 -0.00200 2.10491 A3 2.08840 0.00033 0.00000 0.00280 0.00279 2.09119 A4 2.16298 -0.00164 0.00000 -0.00632 -0.00648 2.15650 A5 2.08856 0.00084 0.00000 0.00366 0.00354 2.09210 A6 2.02698 0.00099 0.00000 0.00549 0.00534 2.03233 A7 2.05912 -0.00129 0.00000 -0.00451 -0.00451 2.05461 A8 1.84997 0.00025 0.00000 0.00188 0.00188 1.85185 A9 1.94997 0.00040 0.00000 0.00091 0.00091 1.95088 A10 1.93902 -0.00034 0.00000 -0.00174 -0.00174 1.93728 A11 1.90080 -0.00027 0.00000 -0.00147 -0.00147 1.89934 A12 1.91335 0.00003 0.00000 0.00075 0.00075 1.91410 A13 1.90947 -0.00007 0.00000 -0.00028 -0.00028 1.90919 A14 2.09581 -0.00033 0.00000 -0.00186 -0.00185 2.09396 A15 2.06980 0.00015 0.00000 0.00106 0.00105 2.07085 A16 2.11757 0.00018 0.00000 0.00081 0.00080 2.11837 A17 2.10408 -0.00028 0.00000 -0.00065 -0.00066 2.10343 A18 2.08392 0.00016 0.00000 0.00041 0.00041 2.08434 A19 2.09518 0.00013 0.00000 0.00023 0.00024 2.09542 A20 2.08039 0.00019 0.00000 0.00145 0.00142 2.08181 A21 2.10148 -0.00009 0.00000 -0.00049 -0.00048 2.10099 A22 2.10130 -0.00010 0.00000 -0.00093 -0.00092 2.10038 A23 2.10913 -0.00021 0.00000 -0.00125 -0.00126 2.10787 A24 2.07915 0.00007 0.00000 0.00110 0.00111 2.08026 A25 2.09487 0.00014 0.00000 0.00015 0.00016 2.09503 D1 3.07001 0.00120 0.00000 0.01505 0.01496 3.08497 D2 0.03620 -0.00101 0.00000 -0.01797 -0.01799 0.01822 D3 -0.07453 0.00126 0.00000 0.01819 0.01812 -0.05642 D4 -3.10834 -0.00095 0.00000 -0.01483 -0.01483 -3.12317 D5 -0.01955 0.00038 0.00000 0.00598 0.00595 -0.01360 D6 3.13182 0.00027 0.00000 0.00527 0.00527 3.13708 D7 3.12496 0.00032 0.00000 0.00288 0.00283 3.12779 D8 -0.00686 0.00021 0.00000 0.00217 0.00215 -0.00471 D9 0.59837 -0.00396 0.00000 0.00000 0.00000 0.59837 D10 -2.64754 -0.00182 0.00000 0.03188 0.03184 -2.61570 D11 -0.03063 0.00104 0.00000 0.01929 0.01931 -0.01131 D12 3.11364 0.00081 0.00000 0.01447 0.01452 3.12816 D13 -3.07263 -0.00084 0.00000 -0.01051 -0.01063 -3.08326 D14 0.07164 -0.00107 0.00000 -0.01533 -0.01543 0.05621 D15 2.94343 -0.00015 0.00000 -0.03053 -0.03053 2.91290 D16 -1.27161 -0.00010 0.00000 -0.03065 -0.03065 -1.30226 D17 0.86613 -0.00015 0.00000 -0.03161 -0.03161 0.83452 D18 0.00805 -0.00042 0.00000 -0.00847 -0.00847 -0.00043 D19 -3.13184 -0.00033 0.00000 -0.00628 -0.00627 -3.13811 D20 -3.13629 -0.00019 0.00000 -0.00351 -0.00354 -3.13984 D21 0.00700 -0.00010 0.00000 -0.00132 -0.00134 0.00566 D22 0.00880 -0.00024 0.00000 -0.00369 -0.00368 0.00513 D23 -3.13878 0.00008 0.00000 0.00212 0.00212 -3.13666 D24 -3.13451 -0.00033 0.00000 -0.00589 -0.00589 -3.14040 D25 0.00109 -0.00001 0.00000 -0.00009 -0.00009 0.00100 D26 -0.00301 0.00026 0.00000 0.00494 0.00494 0.00194 D27 3.12873 0.00037 0.00000 0.00565 0.00563 3.13436 D28 -3.13860 -0.00006 0.00000 -0.00087 -0.00086 -3.13946 D29 -0.00687 0.00005 0.00000 -0.00016 -0.00017 -0.00704 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.062807 0.001800 NO RMS Displacement 0.016003 0.001200 NO Predicted change in Energy=-7.074499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019070 -0.213699 -0.038833 2 6 0 0.010022 -0.183918 1.355296 3 8 0 1.146625 -0.380314 2.092957 4 6 0 2.375463 0.096156 1.555329 5 6 0 -1.177773 -0.033138 2.072156 6 6 0 -2.382552 0.100237 1.397238 7 6 0 -2.418698 0.085604 0.004388 8 6 0 -1.234111 -0.070421 -0.704401 9 1 0 0.892607 -0.347103 -0.606072 10 1 0 -1.248830 -0.090299 -1.787955 11 1 0 -3.359799 0.194466 -0.520176 12 1 0 -3.299208 0.220079 1.962810 13 1 0 -1.133807 -0.025285 3.154128 14 1 0 3.095443 0.061553 2.370960 15 1 0 2.734996 -0.538567 0.739903 16 1 0 2.273986 1.124651 1.197206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394751 0.000000 3 O 2.435392 1.369153 0.000000 4 C 2.893295 2.390349 1.423415 0.000000 5 C 2.414844 1.395521 2.350274 3.592953 0.000000 6 C 2.783326 2.409754 3.629055 4.760643 1.387371 7 C 2.418608 2.792181 4.158212 5.038801 2.414470 8 C 1.392779 2.408962 3.686346 4.261825 2.777379 9 H 1.081994 2.156978 2.711160 2.658383 3.399699 10 H 2.141720 3.387256 4.569879 4.934351 3.861189 11 H 3.399818 3.875082 5.240868 6.100051 3.396061 12 H 3.867046 3.388700 4.488077 5.690631 2.139290 13 H 3.387202 2.137593 2.540177 3.858223 1.082892 14 H 3.947538 3.257553 2.017529 1.088495 4.284696 15 H 2.880425 2.816020 2.092540 1.094101 4.164147 16 H 2.928665 2.619710 2.082843 1.093779 3.744416 6 7 8 9 10 6 C 0.000000 7 C 1.393396 0.000000 8 C 2.401026 1.389234 0.000000 9 H 3.865234 3.394796 2.146893 0.000000 10 H 3.386309 2.147563 1.083837 2.459380 0.000000 11 H 2.154151 1.082908 2.150036 4.287614 2.478819 12 H 1.083739 2.151464 3.385709 4.948956 4.285863 13 H 2.159115 3.403542 3.860095 4.283576 4.943849 14 H 5.563997 6.000582 5.312278 3.725883 6.016007 15 H 5.198986 5.243199 4.249586 2.289696 4.739397 16 H 4.772084 4.952142 4.165459 2.706673 4.774675 11 12 13 14 15 11 H 0.000000 12 H 2.483857 0.000000 13 H 4.301609 2.483626 0.000000 14 H 7.074354 6.409623 4.302028 0.000000 15 H 6.266711 6.203439 4.589072 1.774940 0.000000 16 H 5.962732 5.697797 4.094503 1.784003 1.785483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0285791 1.5572498 1.2141669 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7898328086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.01D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.001167 -0.005348 0.001249 Rot= 0.999999 -0.001258 -0.000080 0.000617 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875110676 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000548513 0.002568869 -0.000058272 2 6 -0.000952034 -0.005055580 -0.000539917 3 8 -0.000047779 0.004557132 0.001802943 4 6 0.000316868 -0.002027837 -0.001248846 5 6 0.000154196 -0.000004160 0.000025101 6 6 -0.000078967 -0.000043593 -0.000042957 7 6 0.000016454 0.000090607 0.000065487 8 6 0.000044165 -0.000033395 -0.000051340 9 1 0.000004087 0.000011533 0.000021165 10 1 -0.000013890 0.000004976 -0.000003581 11 1 -0.000015914 -0.000017513 -0.000000484 12 1 -0.000012714 0.000014720 -0.000009579 13 1 -0.000004963 0.000020153 0.000006440 14 1 -0.000025407 -0.000007298 0.000021224 15 1 0.000082011 -0.000026954 -0.000033820 16 1 -0.000014627 -0.000051660 0.000046437 ------------------------------------------------------------------- Cartesian Forces: Max 0.005055580 RMS 0.001150386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003405907 RMS 0.000531503 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 5 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.41D-05 DEPred=-7.07D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 5.8823D-01 2.3987D-01 Trust test= 1.05D+00 RLast= 8.00D-02 DXMaxT set to 3.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00626 0.01878 0.02154 0.02185 0.02199 Eigenvalues --- 0.02207 0.02218 0.02238 0.02277 0.02955 Eigenvalues --- 0.09921 0.10601 0.14640 0.15889 0.15997 Eigenvalues --- 0.16000 0.16013 0.16050 0.16190 0.17680 Eigenvalues --- 0.21614 0.21945 0.23053 0.25792 0.31486 Eigenvalues --- 0.33592 0.34238 0.35053 0.35424 0.35536 Eigenvalues --- 0.35643 0.35654 0.36161 0.41232 0.42171 Eigenvalues --- 0.43270 0.44993 0.46530 0.47350 0.49813 Eigenvalues --- 0.547951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.77080257D-07 EMin= 6.25687470D-03 Quartic linear search produced a step of 0.05754. Iteration 1 RMS(Cart)= 0.00155520 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63570 -0.00004 -0.00005 0.00005 0.00000 2.63570 R2 2.63197 0.00000 -0.00008 0.00002 -0.00006 2.63191 R3 2.04467 -0.00001 0.00003 -0.00008 -0.00004 2.04463 R4 2.58732 0.00023 0.00015 0.00041 0.00056 2.58789 R5 2.63715 -0.00009 -0.00014 -0.00013 -0.00027 2.63688 R6 2.68987 0.00006 0.00012 0.00010 0.00022 2.69008 R7 2.05696 0.00000 0.00000 0.00001 0.00001 2.05697 R8 2.06755 0.00007 -0.00007 0.00027 0.00020 2.06775 R9 2.06694 -0.00006 -0.00005 -0.00015 -0.00020 2.06674 R10 2.62175 0.00008 0.00009 0.00016 0.00025 2.62200 R11 2.04637 0.00001 0.00000 0.00002 0.00002 2.04639 R12 2.63314 0.00000 -0.00002 -0.00007 -0.00009 2.63304 R13 2.04797 0.00001 0.00000 0.00003 0.00002 2.04799 R14 2.62527 0.00006 0.00011 0.00005 0.00016 2.62544 R15 2.04640 0.00001 0.00000 0.00004 0.00004 2.04644 R16 2.04816 0.00000 0.00000 0.00002 0.00002 2.04817 A1 2.08709 -0.00005 -0.00005 -0.00002 -0.00007 2.08702 A2 2.10491 0.00000 -0.00011 -0.00007 -0.00018 2.10473 A3 2.09119 0.00004 0.00016 0.00009 0.00025 2.09144 A4 2.15650 -0.00012 -0.00037 -0.00017 -0.00055 2.15594 A5 2.09210 0.00014 0.00020 0.00014 0.00034 2.09244 A6 2.03233 0.00005 0.00031 0.00001 0.00031 2.03264 A7 2.05461 -0.00015 -0.00026 -0.00030 -0.00055 2.05406 A8 1.85185 -0.00008 0.00011 -0.00068 -0.00057 1.85127 A9 1.95088 0.00011 0.00005 0.00060 0.00065 1.95153 A10 1.93728 -0.00004 -0.00010 -0.00009 -0.00020 1.93708 A11 1.89934 -0.00002 -0.00008 -0.00003 -0.00011 1.89922 A12 1.91410 0.00001 0.00004 -0.00012 -0.00007 1.91403 A13 1.90919 0.00002 -0.00002 0.00029 0.00027 1.90946 A14 2.09396 -0.00007 -0.00011 -0.00013 -0.00023 2.09373 A15 2.07085 0.00004 0.00006 0.00013 0.00019 2.07104 A16 2.11837 0.00003 0.00005 0.00000 0.00005 2.11842 A17 2.10343 -0.00002 -0.00004 0.00000 -0.00004 2.10339 A18 2.08434 0.00003 0.00002 0.00009 0.00012 2.08445 A19 2.09542 -0.00001 0.00001 -0.00010 -0.00008 2.09533 A20 2.08181 0.00004 0.00008 0.00010 0.00018 2.08199 A21 2.10099 -0.00003 -0.00003 -0.00007 -0.00010 2.10089 A22 2.10038 -0.00002 -0.00005 -0.00003 -0.00008 2.10030 A23 2.10787 -0.00003 -0.00007 -0.00011 -0.00018 2.10768 A24 2.08026 0.00003 0.00006 0.00018 0.00024 2.08050 A25 2.09503 0.00000 0.00001 -0.00007 -0.00006 2.09497 D1 3.08497 0.00063 0.00086 0.00068 0.00154 3.08651 D2 0.01822 -0.00049 -0.00103 0.00097 -0.00007 0.01815 D3 -0.05642 0.00067 0.00104 0.00014 0.00117 -0.05524 D4 -3.12317 -0.00045 -0.00085 0.00042 -0.00043 -3.12360 D5 -0.01360 0.00021 0.00034 0.00003 0.00037 -0.01323 D6 3.13708 0.00013 0.00030 -0.00046 -0.00016 3.13693 D7 3.12779 0.00016 0.00016 0.00057 0.00073 3.12852 D8 -0.00471 0.00008 0.00012 0.00008 0.00020 -0.00451 D9 0.59837 -0.00341 0.00000 0.00000 0.00000 0.59837 D10 -2.61570 -0.00232 0.00183 -0.00027 0.00156 -2.61414 D11 -0.01131 0.00049 0.00111 -0.00097 0.00014 -0.01117 D12 3.12816 0.00043 0.00084 -0.00003 0.00080 3.12896 D13 -3.08326 -0.00054 -0.00061 -0.00070 -0.00132 -3.08458 D14 0.05621 -0.00061 -0.00089 0.00024 -0.00066 0.05555 D15 2.91290 -0.00003 -0.00176 -0.00126 -0.00302 2.90989 D16 -1.30226 -0.00004 -0.00176 -0.00139 -0.00315 -1.30542 D17 0.83452 0.00003 -0.00182 -0.00066 -0.00248 0.83204 D18 -0.00043 -0.00020 -0.00049 -0.00002 -0.00051 -0.00094 D19 -3.13811 -0.00013 -0.00036 0.00075 0.00039 -3.13772 D20 -3.13984 -0.00014 -0.00020 -0.00098 -0.00119 -3.14103 D21 0.00566 -0.00006 -0.00008 -0.00021 -0.00029 0.00537 D22 0.00513 -0.00009 -0.00021 0.00101 0.00080 0.00592 D23 -3.13666 0.00003 0.00012 -0.00015 -0.00003 -3.13669 D24 -3.14040 -0.00016 -0.00034 0.00023 -0.00011 -3.14051 D25 0.00100 -0.00005 -0.00001 -0.00093 -0.00094 0.00006 D26 0.00194 0.00008 0.00028 -0.00101 -0.00073 0.00121 D27 3.13436 0.00016 0.00032 -0.00052 -0.00019 3.13416 D28 -3.13946 -0.00003 -0.00005 0.00015 0.00010 -3.13936 D29 -0.00704 0.00005 -0.00001 0.00064 0.00063 -0.00641 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.006313 0.001800 NO RMS Displacement 0.001556 0.001200 NO Predicted change in Energy=-5.223093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018951 -0.214778 -0.038545 2 6 0 0.009749 -0.185660 1.355608 3 8 0 1.146962 -0.381633 2.092994 4 6 0 2.374987 0.096442 1.554626 5 6 0 -1.177777 -0.034296 2.072512 6 6 0 -2.382453 0.100203 1.397359 7 6 0 -2.418234 0.086684 0.004538 8 6 0 -1.233707 -0.070306 -0.704308 9 1 0 0.892925 -0.348255 -0.605403 10 1 0 -1.248434 -0.089484 -1.787885 11 1 0 -3.359218 0.196390 -0.520105 12 1 0 -3.299156 0.220888 1.962698 13 1 0 -1.133877 -0.026233 3.154492 14 1 0 3.094400 0.064894 2.370887 15 1 0 2.736783 -0.538906 0.740545 16 1 0 2.271296 1.124051 1.194922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394752 0.000000 3 O 2.435293 1.369452 0.000000 4 C 2.892402 2.390301 1.423531 0.000000 5 C 2.414955 1.395378 2.350632 3.592691 0.000000 6 C 2.783375 2.409583 3.629442 4.760040 1.387504 7 C 2.418531 2.791892 4.158316 5.037641 2.414516 8 C 1.392747 2.408888 3.686382 4.260664 2.777617 9 H 1.081971 2.156850 2.710535 2.657064 3.399647 10 H 2.141849 3.387303 4.569956 4.933166 3.861437 11 H 3.399756 3.874816 5.240998 6.098820 3.396110 12 H 3.867107 3.388611 4.488649 5.690158 2.139492 13 H 3.387343 2.137588 2.540731 3.858334 1.082901 14 H 3.946711 3.257091 2.017207 1.088500 4.283732 15 H 2.882032 2.817765 2.093176 1.094208 4.165638 16 H 2.925600 2.618351 2.082726 1.093672 3.742731 6 7 8 9 10 6 C 0.000000 7 C 1.393346 0.000000 8 C 2.401186 1.389321 0.000000 9 H 3.865265 3.394845 2.146998 0.000000 10 H 3.386408 2.147614 1.083846 2.459805 0.000000 11 H 2.154063 1.082930 2.150083 4.287731 2.478790 12 H 1.083751 2.151377 3.385822 4.949000 4.285867 13 H 2.159270 3.403607 3.860343 4.283508 4.944109 14 H 5.562816 5.999101 5.311084 3.724981 6.014933 15 H 5.200619 5.244737 4.251114 2.290794 4.740980 16 H 4.769343 4.948216 4.161563 2.703472 4.770566 11 12 13 14 15 11 H 0.000000 12 H 2.483650 0.000000 13 H 4.301671 2.483924 0.000000 14 H 7.072787 6.408471 4.301240 0.000000 15 H 6.268263 6.205119 4.590423 1.774959 0.000000 16 H 5.958571 5.695184 4.093687 1.783874 1.785654 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0267778 1.5575638 1.2143841 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7900400923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.01D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000091 -0.000349 0.000119 Rot= 1.000000 -0.000110 -0.000013 0.000036 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) = -346.875111194 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000487885 0.002547964 -0.000050316 2 6 -0.000681330 -0.004978894 -0.000496335 3 8 -0.000196444 0.004533739 0.001622147 4 6 0.000350508 -0.002083675 -0.001097041 5 6 0.000038745 -0.000007956 0.000009947 6 6 -0.000008564 0.000013313 -0.000001577 7 6 0.000003034 -0.000010860 0.000010752 8 6 0.000004114 0.000008974 -0.000010756 9 1 0.000002651 -0.000003617 0.000001305 10 1 -0.000003207 -0.000000398 0.000005682 11 1 -0.000002372 -0.000002201 0.000003079 12 1 0.000000877 -0.000000491 -0.000003899 13 1 -0.000005631 -0.000002682 -0.000003039 14 1 0.000021101 0.000001406 -0.000002886 15 1 -0.000008715 -0.000006895 0.000006244 16 1 -0.000002652 -0.000007728 0.000006693 ------------------------------------------------------------------- Cartesian Forces: Max 0.004978894 RMS 0.001128501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003371787 RMS 0.000524222 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 5 out of 43 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= -5.18D-07 DEPred=-5.22D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 6.50D-03 DXMaxT set to 3.50D-01 ITU= 0 1 0 Eigenvalues --- 0.00646 0.01879 0.02153 0.02184 0.02201 Eigenvalues --- 0.02213 0.02227 0.02241 0.02344 0.02962 Eigenvalues --- 0.09944 0.10650 0.14932 0.15746 0.16000 Eigenvalues --- 0.16007 0.16036 0.16076 0.16405 0.17944 Eigenvalues --- 0.21466 0.21857 0.22800 0.25858 0.29905 Eigenvalues --- 0.33600 0.34256 0.35048 0.35426 0.35536 Eigenvalues --- 0.35646 0.35650 0.36082 0.40799 0.42034 Eigenvalues --- 0.43234 0.44949 0.46375 0.47345 0.49896 Eigenvalues --- 0.535881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.26095295D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00399 -0.00399 Iteration 1 RMS(Cart)= 0.00010527 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 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 2.63570 -0.00003 0.00000 -0.00004 -0.00004 2.63566 R2 2.63191 0.00000 0.00000 0.00000 0.00000 2.63191 R3 2.04463 0.00000 0.00000 0.00001 0.00001 2.04464 R4 2.58789 0.00008 0.00000 0.00017 0.00017 2.58806 R5 2.63688 -0.00004 0.00000 -0.00006 -0.00006 2.63682 R6 2.69008 0.00002 0.00000 0.00004 0.00004 2.69013 R7 2.05697 0.00001 0.00000 0.00004 0.00004 2.05700 R8 2.06775 0.00000 0.00000 -0.00001 -0.00001 2.06774 R9 2.06674 -0.00001 0.00000 -0.00003 -0.00004 2.06671 R10 2.62200 0.00001 0.00000 0.00002 0.00002 2.62202 R11 2.04639 0.00000 0.00000 -0.00001 -0.00001 2.04638 R12 2.63304 0.00001 0.00000 -0.00001 -0.00001 2.63303 R13 2.04799 0.00000 0.00000 -0.00001 -0.00001 2.04798 R14 2.62544 0.00002 0.00000 0.00001 0.00002 2.62545 R15 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R16 2.04817 -0.00001 0.00000 -0.00002 -0.00002 2.04816 A1 2.08702 -0.00004 0.00000 -0.00003 -0.00003 2.08699 A2 2.10473 0.00002 0.00000 -0.00001 -0.00001 2.10471 A3 2.09144 0.00002 0.00000 0.00004 0.00004 2.09148 A4 2.15594 -0.00001 0.00000 -0.00004 -0.00004 2.15590 A5 2.09244 0.00008 0.00000 0.00008 0.00008 2.09252 A6 2.03264 -0.00001 0.00000 -0.00005 -0.00004 2.03260 A7 2.05406 -0.00002 0.00000 -0.00009 -0.00009 2.05397 A8 1.85127 0.00003 0.00000 0.00017 0.00017 1.85144 A9 1.95153 -0.00002 0.00000 -0.00011 -0.00011 1.95143 A10 1.93708 -0.00001 0.00000 -0.00006 -0.00006 1.93702 A11 1.89922 -0.00001 0.00000 -0.00005 -0.00006 1.89917 A12 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A13 1.90946 0.00001 0.00000 0.00006 0.00006 1.90951 A14 2.09373 -0.00004 0.00000 -0.00004 -0.00004 2.09368 A15 2.07104 0.00003 0.00000 0.00006 0.00006 2.07110 A16 2.11842 0.00001 0.00000 -0.00002 -0.00002 2.11840 A17 2.10339 -0.00001 0.00000 -0.00002 -0.00002 2.10337 A18 2.08445 0.00001 0.00000 0.00004 0.00004 2.08449 A19 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A20 2.08199 0.00002 0.00000 0.00004 0.00004 2.08203 A21 2.10089 -0.00001 0.00000 -0.00004 -0.00004 2.10085 A22 2.10030 -0.00001 0.00000 0.00000 0.00000 2.10030 A23 2.10768 -0.00001 0.00000 -0.00003 -0.00003 2.10765 A24 2.08050 0.00001 0.00000 0.00003 0.00003 2.08053 A25 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 D1 3.08651 0.00058 0.00001 -0.00004 -0.00004 3.08647 D2 0.01815 -0.00049 0.00000 -0.00004 -0.00004 0.01811 D3 -0.05524 0.00064 0.00000 0.00002 0.00002 -0.05522 D4 -3.12360 -0.00043 0.00000 0.00003 0.00002 -3.12358 D5 -0.01323 0.00020 0.00000 -0.00005 -0.00005 -0.01328 D6 3.13693 0.00013 0.00000 0.00008 0.00007 3.13700 D7 3.12852 0.00014 0.00000 -0.00011 -0.00011 3.12841 D8 -0.00451 0.00007 0.00000 0.00001 0.00001 -0.00450 D9 0.59837 -0.00337 0.00000 0.00000 0.00000 0.59837 D10 -2.61414 -0.00233 0.00001 0.00000 0.00000 -2.61414 D11 -0.01117 0.00048 0.00000 0.00001 0.00001 -0.01116 D12 3.12896 0.00041 0.00000 -0.00004 -0.00004 3.12893 D13 -3.08458 -0.00051 -0.00001 0.00002 0.00001 -3.08456 D14 0.05555 -0.00059 0.00000 -0.00003 -0.00003 0.05552 D15 2.90989 0.00001 -0.00001 0.00014 0.00013 2.91002 D16 -1.30542 0.00000 -0.00001 0.00012 0.00011 -1.30531 D17 0.83204 0.00000 -0.00001 0.00007 0.00006 0.83210 D18 -0.00094 -0.00019 0.00000 0.00010 0.00009 -0.00085 D19 -3.13772 -0.00013 0.00000 -0.00005 -0.00005 -3.13777 D20 -3.14103 -0.00011 0.00000 0.00015 0.00014 -3.14089 D21 0.00537 -0.00006 0.00000 0.00000 0.00000 0.00538 D22 0.00592 -0.00011 0.00000 -0.00018 -0.00018 0.00575 D23 -3.13669 0.00003 0.00000 -0.00014 -0.00014 -3.13683 D24 -3.14051 -0.00016 0.00000 -0.00003 -0.00003 -3.14054 D25 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00006 D26 0.00121 0.00010 0.00000 0.00016 0.00015 0.00136 D27 3.13416 0.00017 0.00000 0.00003 0.00003 3.13419 D28 -3.13936 -0.00003 0.00000 0.00012 0.00012 -3.13925 D29 -0.00641 0.00003 0.00000 -0.00001 0.00000 -0.00641 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.626046D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.082 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3695 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.3954 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4235 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0942 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0937 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3875 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3893 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5774 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.592 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.8307 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.5265 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8878 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 116.4617 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6888 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0701 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.8146 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.9865 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.8175 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.6657 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4039 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.9616 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.662 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3764 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5152 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.4304 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0538 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.2893 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.3721 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3385 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.7614 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.2039 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0329 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.8438 -DE/DX = 0.0006 ! ! D2 D(8,1,2,5) 1.0397 -DE/DX = -0.0005 ! ! D3 D(9,1,2,3) -3.1651 -DE/DX = 0.0006 ! ! D4 D(9,1,2,5) -178.9692 -DE/DX = -0.0004 ! ! D5 D(2,1,8,7) -0.7581 -DE/DX = 0.0002 ! ! D6 D(2,1,8,10) 179.7328 -DE/DX = 0.0001 ! ! D7 D(9,1,8,7) 179.2507 -DE/DX = 0.0001 ! ! D8 D(9,1,8,10) -0.2584 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 34.2841 -DE/DX = -0.0034 ! ! D10 D(5,2,3,4) -149.7793 -DE/DX = -0.0023 ! ! D11 D(1,2,5,6) -0.6398 -DE/DX = 0.0005 ! ! D12 D(1,2,5,13) 179.2763 -DE/DX = 0.0004 ! ! D13 D(3,2,5,6) -176.7332 -DE/DX = -0.0005 ! ! D14 D(3,2,5,13) 3.183 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 166.7242 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -74.7948 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 47.6723 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.0538 -DE/DX = -0.0002 ! ! D19 D(2,5,6,12) -179.7783 -DE/DX = -0.0001 ! ! D20 D(13,5,6,7) -179.9677 -DE/DX = -0.0001 ! ! D21 D(13,5,6,12) 0.3079 -DE/DX = -0.0001 ! ! D22 D(5,6,7,8) 0.3394 -DE/DX = -0.0001 ! ! D23 D(5,6,7,11) -179.7191 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.9379 -DE/DX = -0.0002 ! ! D25 D(12,6,7,11) 0.0036 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.0693 -DE/DX = 0.0001 ! ! D27 D(6,7,8,10) 179.5744 -DE/DX = 0.0002 ! ! D28 D(11,7,8,1) -179.8722 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.3671 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03450955 RMS(Int)= 0.01146018 Iteration 2 RMS(Cart)= 0.00125264 RMS(Int)= 0.01142856 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.01142856 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01142856 Iteration 1 RMS(Cart)= 0.01425558 RMS(Int)= 0.00466974 Iteration 2 RMS(Cart)= 0.00585312 RMS(Int)= 0.00520268 Iteration 3 RMS(Cart)= 0.00239421 RMS(Int)= 0.00567876 Iteration 4 RMS(Cart)= 0.00097815 RMS(Int)= 0.00590499 Iteration 5 RMS(Cart)= 0.00039944 RMS(Int)= 0.00600192 Iteration 6 RMS(Cart)= 0.00016309 RMS(Int)= 0.00604221 Iteration 7 RMS(Cart)= 0.00006658 RMS(Int)= 0.00605877 Iteration 8 RMS(Cart)= 0.00002718 RMS(Int)= 0.00606556 Iteration 9 RMS(Cart)= 0.00001110 RMS(Int)= 0.00606833 Iteration 10 RMS(Cart)= 0.00000453 RMS(Int)= 0.00606946 Iteration 11 RMS(Cart)= 0.00000185 RMS(Int)= 0.00606992 Iteration 12 RMS(Cart)= 0.00000076 RMS(Int)= 0.00607011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031554 -0.259341 -0.063563 2 6 0 0.019619 -0.202849 1.329589 3 8 0 1.155751 -0.444062 2.055409 4 6 0 2.374781 0.118992 1.581857 5 6 0 -1.158595 -0.029977 2.057767 6 6 0 -2.368561 0.123676 1.396269 7 6 0 -2.422257 0.098314 0.004650 8 6 0 -1.250934 -0.095165 -0.716212 9 1 0 0.868384 -0.427114 -0.640394 10 1 0 -1.280150 -0.130812 -1.799085 11 1 0 -3.367349 0.221671 -0.509495 12 1 0 -3.275726 0.266235 1.971839 13 1 0 -1.102745 -0.017634 3.139157 14 1 0 3.088359 0.022350 2.398335 15 1 0 2.760039 -0.419788 0.710370 16 1 0 2.246234 1.175505 1.328439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395236 0.000000 3 O 2.435951 1.369596 0.000000 4 C 2.939557 2.390400 1.423839 0.000000 5 C 2.413062 1.395821 2.351099 3.568393 0.000000 6 C 2.781980 2.411320 3.630091 4.746974 1.387518 7 C 2.418270 2.794445 4.159558 5.049712 2.414247 8 C 1.392764 2.410643 3.687240 4.297999 2.776281 9 H 1.082021 2.156741 2.711129 2.739683 3.398004 10 H 2.141857 3.388686 4.570434 4.985148 3.860084 11 H 3.399670 3.877370 5.242172 6.111985 3.395991 12 H 3.865714 3.389959 4.488818 5.665863 2.139479 13 H 3.385747 2.137414 2.541093 3.812747 1.082901 14 H 3.984238 3.257315 2.017452 1.088655 4.260909 15 H 2.901328 2.817871 2.093671 1.094621 4.162105 16 H 3.030639 2.618717 2.083420 1.094059 3.684830 6 7 8 9 10 6 C 0.000000 7 C 1.392886 0.000000 8 C 2.399908 1.388911 0.000000 9 H 3.863829 3.394182 2.146496 0.000000 10 H 3.385217 2.147176 1.083854 2.458975 0.000000 11 H 2.153861 1.082941 2.149961 4.287131 2.478646 12 H 1.083768 2.150916 3.384673 4.947539 4.284838 13 H 2.158683 3.402894 3.858994 4.282292 4.942723 14 H 5.549088 6.008527 5.342628 3.790011 6.060171 15 H 5.202725 5.255726 4.269475 2.324430 4.764871 16 H 4.733633 4.970671 4.245632 2.888454 4.891141 11 12 13 14 15 11 H 0.000000 12 H 2.483425 0.000000 13 H 4.300971 2.482953 0.000000 14 H 7.083176 6.383021 4.256263 0.000000 15 H 6.280480 6.204223 4.580593 1.775530 0.000000 16 H 5.983320 5.633186 3.989730 1.784270 1.786327 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0270474 1.5482205 1.2151197 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5630988244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000590 -0.021744 -0.018176 Rot= 0.999997 0.000216 -0.000904 0.002071 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874164255 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.001214760 0.003837600 0.000050076 2 6 -0.004075928 -0.008512964 -0.000562755 3 8 0.000723139 0.005013569 0.002276590 4 6 0.000597135 -0.001815778 -0.002030008 5 6 0.000998226 0.001431480 -0.000078343 6 6 -0.000579506 0.000160253 -0.000027854 7 6 -0.000239380 -0.000110964 0.000499661 8 6 0.000837270 0.000050699 -0.000342374 9 1 0.000407201 -0.000016544 0.000072013 10 1 0.000022823 -0.000049641 -0.000001596 11 1 -0.000003602 0.000023099 -0.000000343 12 1 -0.000024171 -0.000062701 -0.000003568 13 1 0.000014762 -0.000002820 0.000018440 14 1 0.000130552 0.000053170 -0.000137094 15 1 -0.000005498 0.000258355 0.000174828 16 1 -0.000017784 -0.000256813 0.000092327 ------------------------------------------------------------------- Cartesian Forces: Max 0.008512964 RMS 0.001762850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004069239 RMS 0.000784840 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 6 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00645 0.01880 0.02154 0.02184 0.02201 Eigenvalues --- 0.02213 0.02228 0.02242 0.02344 0.02967 Eigenvalues --- 0.09944 0.10650 0.14931 0.15746 0.15999 Eigenvalues --- 0.16007 0.16036 0.16076 0.16405 0.17942 Eigenvalues --- 0.21449 0.21857 0.22776 0.25791 0.29894 Eigenvalues --- 0.33598 0.34256 0.35047 0.35426 0.35536 Eigenvalues --- 0.35646 0.35650 0.36082 0.40798 0.42028 Eigenvalues --- 0.43227 0.44940 0.46373 0.47345 0.49886 Eigenvalues --- 0.535821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70774902D-04 EMin= 6.45494398D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01518546 RMS(Int)= 0.00013434 Iteration 2 RMS(Cart)= 0.00021999 RMS(Int)= 0.00005426 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005426 Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000360 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63661 -0.00066 0.00000 -0.00120 -0.00118 2.63543 R2 2.63194 -0.00043 0.00000 -0.00149 -0.00149 2.63045 R3 2.04472 0.00030 0.00000 0.00063 0.00063 2.04536 R4 2.58816 0.00081 0.00000 0.00467 0.00467 2.59283 R5 2.63772 -0.00055 0.00000 -0.00309 -0.00308 2.63464 R6 2.69067 0.00054 0.00000 0.00244 0.00244 2.69311 R7 2.05726 -0.00002 0.00000 0.00029 0.00029 2.05755 R8 2.06853 -0.00027 0.00000 -0.00100 -0.00100 2.06753 R9 2.06747 -0.00027 0.00000 -0.00125 -0.00125 2.06623 R10 2.62203 0.00036 0.00000 0.00190 0.00190 2.62393 R11 2.04639 0.00002 0.00000 -0.00011 -0.00011 2.04628 R12 2.63217 0.00015 0.00000 -0.00057 -0.00058 2.63159 R13 2.04802 0.00001 0.00000 -0.00011 -0.00011 2.04791 R14 2.62466 0.00080 0.00000 0.00239 0.00238 2.62704 R15 2.04646 0.00001 0.00000 0.00007 0.00007 2.04653 R16 2.04819 0.00000 0.00000 -0.00016 -0.00016 2.04802 A1 2.08891 -0.00025 0.00000 -0.00132 -0.00130 2.08760 A2 2.10375 -0.00016 0.00000 -0.00206 -0.00207 2.10168 A3 2.09052 0.00041 0.00000 0.00339 0.00338 2.09390 A4 2.15610 -0.00195 0.00000 -0.00728 -0.00750 2.14860 A5 2.08859 0.00099 0.00000 0.00486 0.00471 2.09329 A6 2.03259 0.00119 0.00000 0.00611 0.00591 2.03850 A7 2.05366 -0.00149 0.00000 -0.00572 -0.00572 2.04793 A8 1.85109 0.00029 0.00000 0.00293 0.00293 1.85402 A9 1.95140 0.00020 0.00000 0.00055 0.00055 1.95195 A10 1.93726 -0.00020 0.00000 -0.00224 -0.00224 1.93503 A11 1.89940 -0.00013 0.00000 -0.00148 -0.00148 1.89791 A12 1.91395 -0.00007 0.00000 0.00022 0.00022 1.91417 A13 1.90949 -0.00008 0.00000 0.00009 0.00009 1.90958 A14 2.09565 -0.00038 0.00000 -0.00234 -0.00233 2.09332 A15 2.07012 0.00018 0.00000 0.00166 0.00165 2.07177 A16 2.11741 0.00020 0.00000 0.00069 0.00068 2.11809 A17 2.10356 -0.00033 0.00000 -0.00099 -0.00101 2.10255 A18 2.08439 0.00018 0.00000 0.00085 0.00086 2.08525 A19 2.09523 0.00015 0.00000 0.00014 0.00015 2.09538 A20 2.08124 0.00024 0.00000 0.00202 0.00198 2.08322 A21 2.10123 -0.00012 0.00000 -0.00093 -0.00092 2.10031 A22 2.10070 -0.00012 0.00000 -0.00106 -0.00104 2.09965 A23 2.10780 -0.00023 0.00000 -0.00157 -0.00158 2.10622 A24 2.08048 0.00008 0.00000 0.00151 0.00151 2.08199 A25 2.09485 0.00015 0.00000 0.00007 0.00007 2.09492 D1 3.06053 0.00133 0.00000 0.01840 0.01829 3.07882 D2 0.03972 -0.00107 0.00000 -0.01970 -0.01972 0.02000 D3 -0.08373 0.00142 0.00000 0.02201 0.02192 -0.06181 D4 -3.10454 -0.00097 0.00000 -0.01608 -0.01609 -3.12063 D5 -0.02213 0.00042 0.00000 0.00721 0.00717 -0.01497 D6 3.13122 0.00031 0.00000 0.00689 0.00688 3.13810 D7 3.12210 0.00032 0.00000 0.00363 0.00356 3.12566 D8 -0.00773 0.00021 0.00000 0.00331 0.00328 -0.00445 D9 0.74796 -0.00407 0.00000 0.00000 0.00000 0.74796 D10 -2.51084 -0.00175 0.00000 0.03693 0.03686 -2.47398 D11 -0.03258 0.00108 0.00000 0.02019 0.02023 -0.01235 D12 3.11071 0.00085 0.00000 0.01564 0.01571 3.12642 D13 -3.06175 -0.00094 0.00000 -0.01436 -0.01453 -3.07628 D14 0.08154 -0.00117 0.00000 -0.01891 -0.01905 0.06249 D15 2.90998 0.00002 0.00000 -0.00459 -0.00459 2.90538 D16 -1.30530 0.00015 0.00000 -0.00429 -0.00429 -1.30959 D17 0.83223 0.00004 0.00000 -0.00539 -0.00539 0.82684 D18 0.00751 -0.00042 0.00000 -0.00804 -0.00805 -0.00053 D19 -3.13193 -0.00035 0.00000 -0.00666 -0.00665 -3.13858 D20 -3.13582 -0.00019 0.00000 -0.00336 -0.00340 -3.13922 D21 0.00791 -0.00012 0.00000 -0.00198 -0.00200 0.00591 D22 0.01027 -0.00026 0.00000 -0.00467 -0.00464 0.00563 D23 -3.13812 0.00006 0.00000 -0.00007 -0.00006 -3.13817 D24 -3.13348 -0.00033 0.00000 -0.00605 -0.00605 -3.13952 D25 0.00132 -0.00001 0.00000 -0.00145 -0.00146 -0.00014 D26 -0.00291 0.00027 0.00000 0.00508 0.00508 0.00217 D27 3.12682 0.00038 0.00000 0.00541 0.00538 3.13220 D28 -3.13771 -0.00005 0.00000 0.00048 0.00050 -3.13721 D29 -0.00798 0.00006 0.00000 0.00081 0.00080 -0.00718 Item Value Threshold Converged? Maximum Force 0.001945 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.060197 0.001800 NO RMS Displacement 0.015246 0.001200 NO Predicted change in Energy=-8.606264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028827 -0.272726 -0.060011 2 6 0 0.015630 -0.229903 1.333232 3 8 0 1.159202 -0.464764 2.054102 4 6 0 2.366076 0.124280 1.577148 5 6 0 -1.157483 -0.035685 2.061146 6 6 0 -2.365721 0.129439 1.397147 7 6 0 -2.416091 0.103291 0.005727 8 6 0 -1.244359 -0.096798 -0.715089 9 1 0 0.874149 -0.442418 -0.632142 10 1 0 -1.272377 -0.127811 -1.798051 11 1 0 -3.359115 0.235460 -0.510096 12 1 0 -3.272586 0.282707 1.970324 13 1 0 -1.102021 -0.020029 3.142455 14 1 0 3.088383 0.036365 2.387115 15 1 0 2.756053 -0.400417 0.699851 16 1 0 2.214379 1.179008 1.332075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394610 0.000000 3 O 2.432646 1.372068 0.000000 4 C 2.928048 2.389463 1.425132 0.000000 5 C 2.414407 1.394193 2.356096 3.560240 0.000000 6 C 2.783185 2.409159 3.634523 4.735222 1.388525 7 C 2.417589 2.790440 4.159477 5.033778 2.414157 8 C 1.391975 2.408508 3.685231 4.282343 2.778266 9 H 1.082356 2.155206 2.701418 2.725427 3.398052 10 H 2.142008 3.387376 4.567843 4.969291 3.862005 11 H 3.398771 3.873413 5.242196 6.094814 3.395878 12 H 3.866877 3.388366 4.495162 5.654573 2.140861 13 H 3.386944 2.136932 2.548614 3.807717 1.082844 14 H 3.975042 3.259352 2.020833 1.088808 4.258969 15 H 2.889508 2.817830 2.094772 1.094092 4.159557 16 H 3.012874 2.611423 2.082477 1.093400 3.657387 6 7 8 9 10 6 C 0.000000 7 C 1.392576 0.000000 8 C 2.402119 1.390168 0.000000 9 H 3.865462 3.395638 2.148118 0.000000 10 H 3.386867 2.148279 1.083768 2.462904 0.000000 11 H 2.153055 1.082976 2.150491 4.288932 2.478965 12 H 1.083710 2.150678 3.386617 4.949146 4.286025 13 H 2.159949 3.403094 3.860933 4.281500 4.944617 14 H 5.544001 5.997893 5.330483 3.774649 6.046386 15 H 5.196109 5.242767 4.254120 2.305978 4.747850 16 H 4.699271 4.935344 4.216804 2.878087 4.864456 11 12 13 14 15 11 H 0.000000 12 H 2.482379 0.000000 13 H 4.301264 2.485335 0.000000 14 H 7.071329 6.379367 4.258310 0.000000 15 H 6.266067 6.198811 4.582112 1.774283 0.000000 16 H 5.945395 5.596205 3.964048 1.783992 1.785414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0039698 1.5531466 1.2192236 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6545958957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.002062 -0.008479 0.001331 Rot= 1.000000 -0.000621 -0.000003 0.000676 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874253323 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000660068 0.002618306 -0.000124560 2 6 -0.000578494 -0.005089955 -0.000372708 3 8 -0.000189880 0.004399398 0.001975874 4 6 0.000265196 -0.002107276 -0.001491138 5 6 -0.000015807 0.000116820 0.000002638 6 6 -0.000006490 -0.000078923 -0.000011273 7 6 0.000001746 0.000054781 -0.000037467 8 6 -0.000026769 -0.000069311 0.000045352 9 1 -0.000031122 -0.000051479 0.000023593 10 1 -0.000001147 0.000024518 -0.000038454 11 1 0.000003389 0.000026274 -0.000018767 12 1 -0.000008130 -0.000001717 0.000020726 13 1 0.000030009 -0.000001041 0.000027484 14 1 -0.000195951 -0.000050495 0.000036632 15 1 0.000027997 0.000084658 -0.000044173 16 1 0.000065384 0.000125443 0.000006241 ------------------------------------------------------------------- Cartesian Forces: Max 0.005089955 RMS 0.001153177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003344613 RMS 0.000525071 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 6 out of 43 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= -8.91D-05 DEPred=-8.61D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 5.8823D-01 2.0647D-01 Trust test= 1.03D+00 RLast= 6.88D-02 DXMaxT set to 3.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.01885 0.02144 0.02185 0.02201 Eigenvalues --- 0.02213 0.02229 0.02242 0.02325 0.02808 Eigenvalues --- 0.09958 0.10639 0.14887 0.15811 0.16000 Eigenvalues --- 0.16000 0.16040 0.16076 0.16596 0.17886 Eigenvalues --- 0.21514 0.21869 0.22937 0.25868 0.29675 Eigenvalues --- 0.33653 0.34246 0.35053 0.35420 0.35536 Eigenvalues --- 0.35646 0.35649 0.36091 0.40804 0.42132 Eigenvalues --- 0.43176 0.44948 0.46396 0.47363 0.49853 Eigenvalues --- 0.535351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.65772568D-06 EMin= 6.52751832D-03 Quartic linear search produced a step of 0.04497. Iteration 1 RMS(Cart)= 0.00363965 RMS(Int)= 0.00001237 Iteration 2 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63543 -0.00001 -0.00005 0.00015 0.00010 2.63553 R2 2.63045 0.00001 -0.00007 0.00006 -0.00001 2.63044 R3 2.04536 -0.00003 0.00003 -0.00017 -0.00014 2.04522 R4 2.59283 -0.00019 0.00021 -0.00045 -0.00024 2.59259 R5 2.63464 0.00000 -0.00014 0.00019 0.00005 2.63469 R6 2.69311 -0.00017 0.00011 -0.00046 -0.00035 2.69276 R7 2.05755 -0.00010 0.00001 -0.00030 -0.00029 2.05726 R8 2.06753 0.00000 -0.00004 -0.00001 -0.00005 2.06748 R9 2.06623 0.00011 -0.00006 0.00045 0.00039 2.06662 R10 2.62393 0.00004 0.00009 0.00005 0.00014 2.62407 R11 2.04628 0.00003 0.00000 0.00008 0.00007 2.04635 R12 2.63159 0.00007 -0.00003 0.00007 0.00004 2.63163 R13 2.04791 0.00002 0.00000 0.00007 0.00007 2.04798 R14 2.62704 0.00000 0.00011 -0.00011 0.00000 2.62704 R15 2.04653 0.00001 0.00000 0.00003 0.00003 2.04656 R16 2.04802 0.00004 -0.00001 0.00013 0.00013 2.04815 A1 2.08760 -0.00003 -0.00006 0.00008 0.00002 2.08763 A2 2.10168 0.00001 -0.00009 0.00011 0.00002 2.10170 A3 2.09390 0.00002 0.00015 -0.00019 -0.00004 2.09386 A4 2.14860 -0.00011 -0.00034 0.00015 -0.00019 2.14841 A5 2.09329 0.00008 0.00021 -0.00025 -0.00004 2.09325 A6 2.03850 0.00010 0.00027 0.00018 0.00044 2.03894 A7 2.04793 -0.00022 -0.00026 -0.00017 -0.00043 2.04750 A8 1.85402 -0.00033 0.00013 -0.00213 -0.00200 1.85202 A9 1.95195 0.00017 0.00002 0.00132 0.00134 1.95329 A10 1.93503 0.00012 -0.00010 0.00070 0.00060 1.93563 A11 1.89791 0.00008 -0.00007 0.00046 0.00039 1.89831 A12 1.91417 0.00000 0.00001 -0.00024 -0.00023 1.91394 A13 1.90958 -0.00005 0.00000 -0.00018 -0.00017 1.90940 A14 2.09332 -0.00006 -0.00010 0.00008 -0.00002 2.09330 A15 2.07177 0.00000 0.00007 -0.00027 -0.00020 2.07157 A16 2.11809 0.00006 0.00003 0.00019 0.00022 2.11831 A17 2.10255 0.00000 -0.00005 0.00010 0.00005 2.10261 A18 2.08525 -0.00001 0.00004 -0.00017 -0.00013 2.08511 A19 2.09538 0.00001 0.00001 0.00007 0.00008 2.09545 A20 2.08322 0.00000 0.00009 -0.00017 -0.00008 2.08314 A21 2.10031 0.00002 -0.00004 0.00023 0.00019 2.10049 A22 2.09965 -0.00002 -0.00005 -0.00006 -0.00011 2.09955 A23 2.10622 0.00000 -0.00007 0.00015 0.00008 2.10630 A24 2.08199 0.00000 0.00007 -0.00006 0.00001 2.08200 A25 2.09492 0.00000 0.00000 -0.00008 -0.00007 2.09484 D1 3.07882 0.00064 0.00082 0.00154 0.00236 3.08118 D2 0.02000 -0.00050 -0.00089 0.00017 -0.00072 0.01928 D3 -0.06181 0.00071 0.00099 0.00201 0.00300 -0.05881 D4 -3.12063 -0.00043 -0.00072 0.00064 -0.00008 -3.12071 D5 -0.01497 0.00021 0.00032 0.00041 0.00073 -0.01424 D6 3.13810 0.00012 0.00031 -0.00077 -0.00046 3.13764 D7 3.12566 0.00014 0.00016 -0.00006 0.00009 3.12576 D8 -0.00445 0.00005 0.00015 -0.00124 -0.00110 -0.00555 D9 0.74796 -0.00334 0.00000 0.00000 0.00000 0.74796 D10 -2.47398 -0.00224 0.00166 0.00131 0.00297 -2.47102 D11 -0.01235 0.00050 0.00091 0.00012 0.00103 -0.01132 D12 3.12642 0.00043 0.00071 0.00015 0.00086 3.12728 D13 -3.07628 -0.00056 -0.00065 -0.00117 -0.00183 -3.07811 D14 0.06249 -0.00063 -0.00086 -0.00114 -0.00200 0.06049 D15 2.90538 0.00002 -0.00021 0.00806 0.00786 2.91324 D16 -1.30959 0.00001 -0.00019 0.00803 0.00784 -1.30175 D17 0.82684 0.00015 -0.00024 0.00924 0.00900 0.83584 D18 -0.00053 -0.00022 -0.00036 -0.00098 -0.00135 -0.00188 D19 -3.13858 -0.00013 -0.00030 0.00019 -0.00011 -3.13869 D20 -3.13922 -0.00014 -0.00015 -0.00102 -0.00117 -3.14039 D21 0.00591 -0.00006 -0.00009 0.00016 0.00007 0.00598 D22 0.00563 -0.00007 -0.00021 0.00155 0.00134 0.00697 D23 -3.13817 0.00006 0.00000 0.00136 0.00136 -3.13682 D24 -3.13952 -0.00016 -0.00027 0.00037 0.00010 -3.13943 D25 -0.00014 -0.00003 -0.00007 0.00017 0.00011 -0.00003 D26 0.00217 0.00007 0.00023 -0.00127 -0.00104 0.00113 D27 3.13220 0.00017 0.00024 -0.00007 0.00017 3.13237 D28 -3.13721 -0.00006 0.00002 -0.00107 -0.00105 -3.13826 D29 -0.00718 0.00004 0.00004 0.00012 0.00015 -0.00703 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.014506 0.001800 NO RMS Displacement 0.003639 0.001200 NO Predicted change in Energy=-2.002943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028652 -0.275392 -0.059642 2 6 0 0.015660 -0.232122 1.333644 3 8 0 1.159563 -0.465113 2.054351 4 6 0 2.365040 0.125770 1.576698 5 6 0 -1.157308 -0.035758 2.061267 6 6 0 -2.365385 0.129824 1.396934 7 6 0 -2.415510 0.103605 0.005484 8 6 0 -1.243924 -0.098631 -0.714969 9 1 0 0.874083 -0.446647 -0.631549 10 1 0 -1.271740 -0.129568 -1.798005 11 1 0 -3.358111 0.237365 -0.510737 12 1 0 -3.272100 0.284661 1.969994 13 1 0 -1.101697 -0.019010 3.142591 14 1 0 3.088684 0.031077 2.384502 15 1 0 2.752382 -0.392767 0.694618 16 1 0 2.214310 1.182705 1.339751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394662 0.000000 3 O 2.432451 1.371939 0.000000 4 C 2.927166 2.388880 1.424946 0.000000 5 C 2.414446 1.394220 2.356329 3.559191 0.000000 6 C 2.783188 2.409230 3.634750 4.733842 1.388598 7 C 2.417638 2.790575 4.159621 5.032183 2.414278 8 C 1.391971 2.408565 3.685131 4.280971 2.778298 9 H 1.082283 2.155201 2.701093 2.725247 3.398035 10 H 2.142064 3.387498 4.567765 4.967896 3.862108 11 H 3.398779 3.873563 5.242378 6.092971 3.396076 12 H 3.866915 3.388417 4.495432 5.653076 2.140874 13 H 3.386953 2.136865 2.548837 3.806737 1.082882 14 H 3.973103 3.258382 2.019087 1.088657 4.258802 15 H 2.883893 2.814926 2.095515 1.094066 4.157026 16 H 3.019144 2.614543 2.082894 1.093607 3.656918 6 7 8 9 10 6 C 0.000000 7 C 1.392599 0.000000 8 C 2.402083 1.390168 0.000000 9 H 3.865387 3.395587 2.148028 0.000000 10 H 3.386883 2.148290 1.083835 2.462867 0.000000 11 H 2.153202 1.082992 2.150440 4.288814 2.478838 12 H 1.083745 2.150773 3.386655 4.949107 4.286121 13 H 2.160180 3.403318 3.861001 4.281438 4.944757 14 H 5.543637 5.996761 5.328699 3.772167 6.044210 15 H 5.192099 5.237213 4.247812 2.299920 4.740886 16 H 4.699515 4.937607 4.221739 2.887391 4.870331 11 12 13 14 15 11 H 0.000000 12 H 2.482672 0.000000 13 H 4.301620 2.485527 0.000000 14 H 7.070087 6.379317 4.258697 0.000000 15 H 6.260037 6.195149 4.581069 1.774388 0.000000 16 H 5.947256 5.595032 3.961093 1.783894 1.785450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0019741 1.5535839 1.2196316 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6675373508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000236 -0.001561 0.000030 Rot= 1.000000 0.000195 0.000010 0.000010 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) = -346.874255716 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000555032 0.002485834 -0.000067412 2 6 -0.000678824 -0.004752356 -0.000502328 3 8 -0.000283277 0.004244251 0.001842334 4 6 0.000398470 -0.001969489 -0.001283846 5 6 0.000002222 -0.000012378 -0.000019406 6 6 0.000008690 0.000015482 0.000020829 7 6 0.000004587 -0.000013033 -0.000002588 8 6 -0.000001421 0.000004771 -0.000009144 9 1 0.000000647 -0.000032255 -0.000004491 10 1 0.000000906 0.000005127 0.000004910 11 1 0.000001817 -0.000000147 0.000005453 12 1 0.000004163 -0.000007339 -0.000000035 13 1 -0.000000200 -0.000002737 0.000005387 14 1 0.000016930 0.000003607 -0.000000173 15 1 -0.000021278 0.000022858 -0.000006924 16 1 -0.000008465 0.000007804 0.000017434 ------------------------------------------------------------------- Cartesian Forces: Max 0.004752356 RMS 0.001089425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003283239 RMS 0.000510528 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 6 out of 43 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= -2.39D-06 DEPred=-2.00D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.8823D-01 4.7973D-02 Trust test= 1.19D+00 RLast= 1.60D-02 DXMaxT set to 3.50D-01 ITU= 1 1 0 Eigenvalues --- 0.00482 0.01761 0.02143 0.02185 0.02201 Eigenvalues --- 0.02214 0.02228 0.02242 0.02391 0.02912 Eigenvalues --- 0.10039 0.10591 0.15110 0.15841 0.16000 Eigenvalues --- 0.16010 0.16040 0.16115 0.17598 0.18140 Eigenvalues --- 0.21516 0.21875 0.22942 0.25871 0.29811 Eigenvalues --- 0.33793 0.34221 0.35099 0.35461 0.35543 Eigenvalues --- 0.35643 0.35653 0.36089 0.40769 0.42048 Eigenvalues --- 0.42946 0.44963 0.46440 0.47370 0.50085 Eigenvalues --- 0.536541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.35648236D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24529 -0.24529 Iteration 1 RMS(Cart)= 0.00232740 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 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 2.63553 -0.00004 0.00002 -0.00008 -0.00006 2.63547 R2 2.63044 -0.00001 0.00000 0.00001 0.00001 2.63045 R3 2.04522 0.00001 -0.00003 0.00004 0.00001 2.04523 R4 2.59259 0.00000 -0.00006 -0.00004 -0.00010 2.59249 R5 2.63469 -0.00003 0.00001 0.00001 0.00002 2.63472 R6 2.69276 -0.00005 -0.00009 -0.00014 -0.00023 2.69253 R7 2.05726 0.00001 -0.00007 0.00006 -0.00001 2.05725 R8 2.06748 -0.00001 -0.00001 -0.00007 -0.00008 2.06740 R9 2.06662 0.00000 0.00010 -0.00001 0.00008 2.06670 R10 2.62407 -0.00002 0.00003 -0.00010 -0.00007 2.62400 R11 2.04635 0.00000 0.00002 0.00001 0.00002 2.04637 R12 2.63163 0.00002 0.00001 0.00003 0.00004 2.63167 R13 2.04798 -0.00001 0.00002 -0.00002 -0.00001 2.04797 R14 2.62704 0.00001 0.00000 -0.00002 -0.00002 2.62701 R15 2.04656 0.00000 0.00001 -0.00002 -0.00002 2.04654 R16 2.04815 0.00000 0.00003 -0.00003 0.00000 2.04815 A1 2.08763 -0.00003 0.00001 0.00001 0.00002 2.08764 A2 2.10170 0.00002 0.00000 0.00007 0.00007 2.10177 A3 2.09386 0.00002 -0.00001 -0.00008 -0.00009 2.09377 A4 2.14841 -0.00001 -0.00005 0.00012 0.00007 2.14848 A5 2.09325 0.00008 -0.00001 -0.00003 -0.00004 2.09321 A6 2.03894 0.00000 0.00011 -0.00010 0.00001 2.03895 A7 2.04750 -0.00002 -0.00011 0.00006 -0.00004 2.04746 A8 1.85202 0.00002 -0.00049 0.00047 -0.00002 1.85201 A9 1.95329 0.00000 0.00033 0.00002 0.00035 1.95364 A10 1.93563 -0.00003 0.00015 -0.00042 -0.00028 1.93535 A11 1.89831 0.00001 0.00010 0.00004 0.00014 1.89844 A12 1.91394 -0.00001 -0.00006 -0.00004 -0.00010 1.91384 A13 1.90940 0.00000 -0.00004 -0.00005 -0.00010 1.90931 A14 2.09330 -0.00003 -0.00001 0.00006 0.00005 2.09335 A15 2.07157 0.00002 -0.00005 -0.00002 -0.00006 2.07151 A16 2.11831 0.00002 0.00005 -0.00004 0.00001 2.11832 A17 2.10261 -0.00001 0.00001 -0.00004 -0.00003 2.10258 A18 2.08511 0.00000 -0.00003 0.00002 -0.00001 2.08510 A19 2.09545 0.00000 0.00002 0.00002 0.00004 2.09549 A20 2.08314 0.00002 -0.00002 0.00001 -0.00001 2.08313 A21 2.10049 -0.00001 0.00005 -0.00003 0.00001 2.10050 A22 2.09955 -0.00001 -0.00003 0.00003 0.00000 2.09955 A23 2.10630 -0.00001 0.00002 -0.00001 0.00001 2.10631 A24 2.08200 0.00000 0.00000 -0.00005 -0.00005 2.08195 A25 2.09484 0.00001 -0.00002 0.00006 0.00004 2.09488 D1 3.08118 0.00057 0.00058 0.00005 0.00063 3.08180 D2 0.01928 -0.00047 -0.00018 0.00021 0.00004 0.01932 D3 -0.05881 0.00064 0.00073 0.00035 0.00109 -0.05772 D4 -3.12071 -0.00040 -0.00002 0.00052 0.00050 -3.12021 D5 -0.01424 0.00019 0.00018 -0.00018 0.00000 -0.01424 D6 3.13764 0.00013 -0.00011 0.00004 -0.00007 3.13757 D7 3.12576 0.00012 0.00002 -0.00049 -0.00046 3.12530 D8 -0.00555 0.00006 -0.00027 -0.00026 -0.00053 -0.00608 D9 0.74796 -0.00328 0.00000 0.00000 0.00000 0.74796 D10 -2.47102 -0.00227 0.00073 -0.00016 0.00057 -2.47045 D11 -0.01132 0.00047 0.00025 -0.00025 0.00000 -0.01132 D12 3.12728 0.00040 0.00021 -0.00017 0.00004 3.12732 D13 -3.07811 -0.00051 -0.00045 -0.00011 -0.00056 -3.07867 D14 0.06049 -0.00058 -0.00049 -0.00002 -0.00051 0.05997 D15 2.91324 0.00002 0.00193 0.00385 0.00577 2.91902 D16 -1.30175 0.00004 0.00192 0.00420 0.00612 -1.29563 D17 0.83584 0.00003 0.00221 0.00384 0.00605 0.84189 D18 -0.00188 -0.00018 -0.00033 0.00026 -0.00007 -0.00195 D19 -3.13869 -0.00013 -0.00003 -0.00008 -0.00011 -3.13880 D20 -3.14039 -0.00011 -0.00029 0.00017 -0.00011 -3.14051 D21 0.00598 -0.00006 0.00002 -0.00017 -0.00015 0.00583 D22 0.00697 -0.00010 0.00033 -0.00022 0.00011 0.00708 D23 -3.13682 0.00003 0.00033 -0.00020 0.00013 -3.13669 D24 -3.13943 -0.00015 0.00002 0.00012 0.00014 -3.13929 D25 -0.00003 -0.00003 0.00003 0.00014 0.00017 0.00014 D26 0.00113 0.00010 -0.00025 0.00019 -0.00007 0.00106 D27 3.13237 0.00016 0.00004 -0.00004 0.00000 3.13237 D28 -3.13826 -0.00003 -0.00026 0.00016 -0.00010 -3.13836 D29 -0.00703 0.00003 0.00004 -0.00007 -0.00003 -0.00706 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.010356 0.001800 NO RMS Displacement 0.002327 0.001200 NO Predicted change in Energy=-3.143242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028562 -0.276329 -0.059486 2 6 0 0.015691 -0.232408 1.333752 3 8 0 1.159555 -0.464680 2.054653 4 6 0 2.364756 0.126338 1.576832 5 6 0 -1.157300 -0.035378 2.061181 6 6 0 -2.365277 0.130209 1.396742 7 6 0 -2.415308 0.103423 0.005278 8 6 0 -1.243739 -0.099512 -0.714980 9 1 0 0.874041 -0.448555 -0.631318 10 1 0 -1.271432 -0.130904 -1.798006 11 1 0 -3.357809 0.237309 -0.511076 12 1 0 -3.271976 0.285459 1.969705 13 1 0 -1.101706 -0.018096 3.142510 14 1 0 3.090110 0.026932 2.382526 15 1 0 2.749310 -0.388439 0.691389 16 1 0 2.214938 1.184632 1.345231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394633 0.000000 3 O 2.432423 1.371886 0.000000 4 C 2.927054 2.388701 1.424824 0.000000 5 C 2.414402 1.394232 2.356302 3.558880 0.000000 6 C 2.783184 2.409247 3.634719 4.733462 1.388563 7 C 2.417636 2.790589 4.159606 5.031831 2.414247 8 C 1.391974 2.408553 3.685110 4.280729 2.778247 9 H 1.082288 2.155223 2.701151 2.725556 3.398032 10 H 2.142038 3.387462 4.567722 4.967652 3.862056 11 H 3.398771 3.873568 5.242359 6.092571 3.396042 12 H 3.866906 3.388419 4.495375 5.652647 2.140832 13 H 3.386901 2.136846 2.548759 3.806385 1.082894 14 H 3.972594 3.258717 2.018967 1.088652 4.260005 15 H 2.879749 2.812410 2.095620 1.094023 4.154827 16 H 3.023397 2.616261 2.082629 1.093650 3.656912 6 7 8 9 10 6 C 0.000000 7 C 1.392620 0.000000 8 C 2.402081 1.390155 0.000000 9 H 3.865382 3.395550 2.147981 0.000000 10 H 3.386900 2.148301 1.083834 2.462746 0.000000 11 H 2.153220 1.082984 2.150423 4.288755 2.478858 12 H 1.083740 2.150811 3.386663 4.949097 4.286161 13 H 2.160165 3.403313 3.860962 4.281431 4.944717 14 H 5.544699 5.997232 5.328488 3.770982 6.043576 15 H 5.188981 5.233160 4.243324 2.295605 4.736009 16 H 4.700302 4.940007 4.225629 2.893450 4.874972 11 12 13 14 15 11 H 0.000000 12 H 2.482732 0.000000 13 H 4.301618 2.485496 0.000000 14 H 7.070562 6.380705 4.260390 0.000000 15 H 6.255748 6.192263 4.579899 1.774436 0.000000 16 H 5.949689 5.595061 3.959406 1.783865 1.785390 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0016952 1.5537011 1.2197419 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6746366267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000142 -0.000592 0.000040 Rot= 1.000000 0.000145 0.000024 0.000000 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) = -346.874256082 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000549323 0.002442299 -0.000092007 2 6 -0.000718445 -0.004659479 -0.000507304 3 8 -0.000273720 0.004127364 0.001858966 4 6 0.000417100 -0.001875331 -0.001272417 5 6 0.000028955 -0.000018737 0.000006376 6 6 -0.000005925 0.000007221 -0.000004880 7 6 0.000001576 -0.000006950 0.000012383 8 6 0.000003425 0.000000167 -0.000009090 9 1 -0.000004954 -0.000007074 -0.000001391 10 1 -0.000004444 0.000001202 0.000004956 11 1 -0.000003900 -0.000001504 0.000003861 12 1 0.000000342 -0.000002602 -0.000002136 13 1 -0.000003235 -0.000000780 -0.000000994 14 1 0.000015805 -0.000002807 -0.000003970 15 1 -0.000005367 -0.000001973 0.000003634 16 1 0.000003464 -0.000001016 0.000004012 ------------------------------------------------------------------- Cartesian Forces: Max 0.004659479 RMS 0.001066899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003262652 RMS 0.000507276 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 6 out of 43 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= -3.66D-07 DEPred=-3.14D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.05D-02 DXMaxT set to 3.50D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00374 0.01770 0.02136 0.02185 0.02202 Eigenvalues --- 0.02214 0.02230 0.02242 0.02393 0.02906 Eigenvalues --- 0.10076 0.10700 0.15088 0.15858 0.16000 Eigenvalues --- 0.16006 0.16047 0.16113 0.17779 0.18401 Eigenvalues --- 0.21550 0.21889 0.23040 0.25921 0.29650 Eigenvalues --- 0.33853 0.34214 0.35104 0.35470 0.35549 Eigenvalues --- 0.35645 0.35663 0.36098 0.40756 0.42258 Eigenvalues --- 0.43018 0.45011 0.46517 0.47419 0.50078 Eigenvalues --- 0.560571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.83519663D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29054 -0.34804 0.05750 Iteration 1 RMS(Cart)= 0.00074774 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63547 -0.00001 -0.00002 0.00002 0.00000 2.63547 R2 2.63045 0.00000 0.00000 0.00000 0.00001 2.63045 R3 2.04523 0.00000 0.00001 -0.00002 -0.00001 2.04522 R4 2.59249 0.00006 -0.00002 0.00012 0.00011 2.59259 R5 2.63472 -0.00003 0.00000 -0.00001 -0.00001 2.63471 R6 2.69253 0.00000 -0.00005 0.00002 -0.00003 2.69250 R7 2.05725 0.00001 0.00001 0.00000 0.00001 2.05727 R8 2.06740 -0.00001 -0.00002 0.00000 -0.00002 2.06738 R9 2.06670 0.00000 0.00000 0.00001 0.00002 2.06672 R10 2.62400 0.00001 -0.00003 0.00003 0.00001 2.62401 R11 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 R12 2.63167 0.00001 0.00001 -0.00002 -0.00001 2.63166 R13 2.04797 0.00000 -0.00001 0.00000 0.00000 2.04797 R14 2.62701 0.00002 -0.00001 0.00001 0.00000 2.62701 R15 2.04654 0.00000 -0.00001 0.00001 0.00001 2.04655 R16 2.04815 0.00000 -0.00001 0.00000 -0.00001 2.04814 A1 2.08764 -0.00003 0.00000 0.00000 0.00000 2.08764 A2 2.10177 0.00002 0.00002 0.00002 0.00004 2.10181 A3 2.09377 0.00002 -0.00002 -0.00002 -0.00004 2.09373 A4 2.14848 0.00002 0.00003 0.00005 0.00008 2.14856 A5 2.09321 0.00007 -0.00001 0.00001 0.00000 2.09321 A6 2.03895 -0.00002 -0.00002 -0.00008 -0.00010 2.03885 A7 2.04746 0.00003 0.00001 0.00008 0.00009 2.04755 A8 1.85201 0.00001 0.00011 -0.00011 0.00000 1.85201 A9 1.95364 -0.00001 0.00003 0.00000 0.00002 1.95367 A10 1.93535 0.00000 -0.00011 0.00015 0.00003 1.93538 A11 1.89844 -0.00001 0.00002 -0.00009 -0.00007 1.89837 A12 1.91384 0.00000 -0.00002 0.00001 -0.00001 1.91384 A13 1.90931 0.00000 -0.00002 0.00003 0.00001 1.90932 A14 2.09335 -0.00004 0.00002 -0.00002 0.00000 2.09335 A15 2.07151 0.00002 -0.00001 0.00003 0.00002 2.07153 A16 2.11832 0.00001 -0.00001 -0.00001 -0.00002 2.11830 A17 2.10258 0.00000 -0.00001 0.00001 0.00000 2.10258 A18 2.08510 0.00001 0.00000 0.00002 0.00002 2.08513 A19 2.09549 0.00000 0.00001 -0.00003 -0.00002 2.09547 A20 2.08313 0.00002 0.00000 0.00001 0.00001 2.08314 A21 2.10050 -0.00001 -0.00001 -0.00001 -0.00002 2.10049 A22 2.09955 -0.00001 0.00001 0.00000 0.00001 2.09956 A23 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A24 2.08195 0.00001 -0.00001 0.00002 0.00001 2.08196 A25 2.09488 0.00000 0.00002 -0.00002 0.00000 2.09488 D1 3.08180 0.00055 0.00005 -0.00027 -0.00023 3.08158 D2 0.01932 -0.00047 0.00005 -0.00002 0.00003 0.01935 D3 -0.05772 0.00062 0.00014 -0.00016 -0.00002 -0.05774 D4 -3.12021 -0.00041 0.00015 0.00009 0.00024 -3.11997 D5 -0.01424 0.00019 -0.00004 0.00003 -0.00001 -0.01425 D6 3.13757 0.00013 0.00001 0.00003 0.00004 3.13760 D7 3.12530 0.00013 -0.00014 -0.00008 -0.00022 3.12508 D8 -0.00608 0.00007 -0.00009 -0.00008 -0.00017 -0.00625 D9 0.74796 -0.00326 0.00000 0.00000 0.00000 0.74796 D10 -2.47045 -0.00226 -0.00001 -0.00024 -0.00025 -2.47070 D11 -0.01132 0.00047 -0.00006 0.00000 -0.00006 -0.01138 D12 3.12732 0.00040 -0.00004 -0.00005 -0.00009 3.12723 D13 -3.07867 -0.00050 -0.00006 0.00023 0.00018 -3.07849 D14 0.05997 -0.00057 -0.00003 0.00018 0.00015 0.06012 D15 2.91902 0.00001 0.00123 0.00072 0.00194 2.92096 D16 -1.29563 0.00000 0.00133 0.00054 0.00187 -1.29375 D17 0.84189 0.00000 0.00124 0.00069 0.00193 0.84382 D18 -0.00195 -0.00018 0.00006 0.00001 0.00006 -0.00188 D19 -3.13880 -0.00013 -0.00003 -0.00002 -0.00004 -3.13884 D20 -3.14051 -0.00011 0.00003 0.00006 0.00010 -3.14041 D21 0.00583 -0.00006 -0.00005 0.00004 -0.00001 0.00582 D22 0.00708 -0.00010 -0.00005 0.00000 -0.00004 0.00704 D23 -3.13669 0.00003 -0.00004 -0.00001 -0.00005 -3.13674 D24 -3.13929 -0.00015 0.00004 0.00003 0.00007 -3.13922 D25 0.00014 -0.00003 0.00004 0.00001 0.00005 0.00019 D26 0.00106 0.00009 0.00004 -0.00002 0.00002 0.00108 D27 3.13237 0.00016 -0.00001 -0.00002 -0.00003 3.13233 D28 -3.13836 -0.00003 0.00003 0.00000 0.00003 -3.13833 D29 -0.00706 0.00003 -0.00002 0.00000 -0.00002 -0.00708 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003294 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-3.542715D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028593 -0.276280 -0.059531 2 6 0 0.015684 -0.232071 1.333698 3 8 0 1.159520 -0.464307 2.054759 4 6 0 2.364867 0.126417 1.576986 5 6 0 -1.157318 -0.035071 2.061108 6 6 0 -2.365326 0.130271 1.396657 7 6 0 -2.415382 0.103191 0.005207 8 6 0 -1.243804 -0.099737 -0.715040 9 1 0 0.873962 -0.448706 -0.631371 10 1 0 -1.271530 -0.131384 -1.798055 11 1 0 -3.357923 0.236839 -0.511141 12 1 0 -3.272055 0.285461 1.969587 13 1 0 -1.101737 -0.017643 3.142434 14 1 0 3.090682 0.025277 2.382059 15 1 0 2.748470 -0.387425 0.690604 16 1 0 2.215777 1.185169 1.346974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394633 0.000000 3 O 2.432527 1.371942 0.000000 4 C 2.927285 2.388799 1.424810 0.000000 5 C 2.414396 1.394226 2.356273 3.558965 0.000000 6 C 2.783180 2.409246 3.634716 4.733631 1.388567 7 C 2.417633 2.790586 4.159644 5.032077 2.414243 8 C 1.391977 2.408558 3.685196 4.281009 2.778247 9 H 1.082283 2.155242 2.701311 2.725877 3.398033 10 H 2.142044 3.387467 4.567824 4.967972 3.862053 11 H 3.398777 3.873568 5.242399 6.092847 3.396036 12 H 3.866901 3.388425 4.495361 5.652815 2.140848 13 H 3.386903 2.136852 2.548692 3.806406 1.082894 14 H 3.972678 3.258973 2.018961 1.088660 4.260534 15 H 2.878738 2.811730 2.095613 1.094010 4.154228 16 H 3.025109 2.617089 2.082645 1.093658 3.657422 6 7 8 9 10 6 C 0.000000 7 C 1.392614 0.000000 8 C 2.402078 1.390154 0.000000 9 H 3.865372 3.395526 2.147955 0.000000 10 H 3.386892 2.148295 1.083831 2.462718 0.000000 11 H 2.153207 1.082987 2.150432 4.288738 2.478865 12 H 1.083739 2.150791 3.386651 4.949085 4.286139 13 H 2.160156 3.403301 3.860963 4.281449 4.944714 14 H 5.545274 5.997686 5.328736 3.770845 6.043740 15 H 5.188202 5.232193 4.242270 2.294593 4.734911 16 H 4.701254 4.941523 4.227481 2.895490 4.877072 11 12 13 14 15 11 H 0.000000 12 H 2.482690 0.000000 13 H 4.301598 2.485502 0.000000 14 H 7.071059 6.381399 4.261032 0.000000 15 H 6.254753 6.191551 4.579553 1.774388 0.000000 16 H 5.951307 5.595840 3.959335 1.783874 1.785395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0019280 1.5536014 1.2196706 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6708147256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000005 -0.000031 -0.000020 Rot= 1.000000 0.000051 0.000007 -0.000009 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) = -346.874256125 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000552875 0.002434705 -0.000092194 2 6 -0.000696013 -0.004671253 -0.000482207 3 8 -0.000290851 0.004125142 0.001837461 4 6 0.000418895 -0.001874714 -0.001272482 5 6 0.000018819 -0.000007365 0.000004495 6 6 -0.000004569 0.000001096 -0.000002306 7 6 -0.000002043 -0.000001161 0.000007765 8 6 0.000003386 -0.000000474 -0.000002522 9 1 -0.000000916 0.000000278 -0.000001044 10 1 -0.000002913 0.000000790 0.000003384 11 1 -0.000001176 -0.000001331 0.000003212 12 1 0.000001595 -0.000000953 0.000000447 13 1 -0.000000592 -0.000000258 -0.000001732 14 1 0.000006184 0.000001004 -0.000002949 15 1 -0.000001434 -0.000001951 -0.000000716 16 1 -0.000001248 -0.000003554 0.000001387 ------------------------------------------------------------------- Cartesian Forces: Max 0.004671253 RMS 0.001066215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003263377 RMS 0.000507303 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 6 out of 43 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= -4.28D-08 DEPred=-3.54D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.38D-03 DXMaxT set to 3.50D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00369 0.01782 0.02144 0.02184 0.02202 Eigenvalues --- 0.02215 0.02235 0.02245 0.02353 0.02776 Eigenvalues --- 0.10081 0.10662 0.15099 0.15789 0.16000 Eigenvalues --- 0.16010 0.16035 0.16131 0.17881 0.18101 Eigenvalues --- 0.21517 0.21869 0.22987 0.25739 0.29923 Eigenvalues --- 0.33862 0.34244 0.35080 0.35449 0.35541 Eigenvalues --- 0.35644 0.35655 0.36113 0.40734 0.42192 Eigenvalues --- 0.42913 0.44547 0.46216 0.47375 0.49189 Eigenvalues --- 0.525921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.71938972D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22507 -0.23853 -0.00124 0.01471 Iteration 1 RMS(Cart)= 0.00009430 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63547 -0.00002 0.00000 -0.00001 -0.00001 2.63546 R2 2.63045 0.00000 0.00000 0.00000 0.00000 2.63045 R3 2.04522 0.00000 0.00000 0.00000 0.00000 2.04522 R4 2.59259 0.00003 0.00003 0.00004 0.00007 2.59267 R5 2.63471 -0.00003 0.00000 -0.00002 -0.00003 2.63468 R6 2.69250 0.00000 0.00000 -0.00001 0.00000 2.69250 R7 2.05727 0.00000 0.00001 0.00000 0.00001 2.05728 R8 2.06738 0.00000 0.00000 0.00000 0.00000 2.06738 R9 2.06672 0.00000 0.00000 -0.00001 -0.00001 2.06670 R10 2.62401 0.00000 0.00000 0.00001 0.00001 2.62402 R11 2.04637 0.00000 0.00000 -0.00001 -0.00001 2.04637 R12 2.63166 0.00001 0.00000 -0.00001 -0.00001 2.63165 R13 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R14 2.62701 0.00002 0.00000 0.00001 0.00001 2.62702 R15 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R16 2.04814 0.00000 0.00000 0.00000 -0.00001 2.04814 A1 2.08764 -0.00004 0.00000 -0.00001 -0.00001 2.08763 A2 2.10181 0.00002 0.00001 0.00000 0.00001 2.10182 A3 2.09373 0.00002 -0.00001 0.00001 0.00000 2.09373 A4 2.14856 0.00000 0.00002 -0.00001 0.00002 2.14857 A5 2.09321 0.00007 0.00000 0.00002 0.00003 2.09324 A6 2.03885 -0.00001 -0.00003 -0.00002 -0.00005 2.03881 A7 2.04755 0.00000 0.00003 -0.00003 0.00000 2.04754 A8 1.85201 0.00001 0.00003 0.00000 0.00003 1.85204 A9 1.95367 0.00000 -0.00002 0.00000 -0.00002 1.95365 A10 1.93538 0.00000 0.00000 -0.00002 -0.00002 1.93537 A11 1.89837 0.00000 -0.00002 0.00000 -0.00002 1.89835 A12 1.91384 0.00000 0.00000 0.00000 0.00000 1.91384 A13 1.90932 0.00000 0.00001 0.00002 0.00003 1.90935 A14 2.09335 -0.00004 0.00000 -0.00001 -0.00001 2.09334 A15 2.07153 0.00002 0.00001 0.00001 0.00002 2.07155 A16 2.11830 0.00002 -0.00001 0.00000 -0.00001 2.11829 A17 2.10258 0.00000 0.00000 0.00000 0.00000 2.10257 A18 2.08513 0.00000 0.00001 0.00001 0.00001 2.08514 A19 2.09547 0.00000 -0.00001 0.00000 -0.00001 2.09546 A20 2.08314 0.00001 0.00000 0.00000 0.00001 2.08315 A21 2.10049 -0.00001 -0.00001 0.00000 -0.00001 2.10048 A22 2.09956 -0.00001 0.00000 0.00000 0.00000 2.09956 A23 2.10630 0.00000 0.00000 0.00000 -0.00001 2.10629 A24 2.08196 0.00000 0.00000 0.00001 0.00001 2.08197 A25 2.09488 0.00000 0.00000 0.00000 -0.00001 2.09487 D1 3.08158 0.00056 -0.00009 0.00003 -0.00006 3.08151 D2 0.01935 -0.00047 0.00002 0.00001 0.00003 0.01938 D3 -0.05774 0.00062 -0.00006 0.00000 -0.00006 -0.05780 D4 -3.11997 -0.00041 0.00005 -0.00002 0.00003 -3.11993 D5 -0.01425 0.00019 -0.00001 -0.00001 -0.00002 -0.01427 D6 3.13760 0.00013 0.00002 -0.00003 -0.00001 3.13759 D7 3.12508 0.00013 -0.00004 0.00002 -0.00002 3.12505 D8 -0.00625 0.00007 -0.00002 0.00000 -0.00002 -0.00627 D9 0.74796 -0.00326 0.00000 0.00000 0.00000 0.74796 D10 -2.47070 -0.00226 -0.00011 0.00002 -0.00009 -2.47078 D11 -0.01138 0.00047 -0.00003 -0.00001 -0.00003 -0.01142 D12 3.12723 0.00040 -0.00003 0.00001 -0.00002 3.12721 D13 -3.07849 -0.00050 0.00007 -0.00002 0.00005 -3.07844 D14 0.06012 -0.00057 0.00007 0.00000 0.00007 0.06018 D15 2.92096 0.00000 0.00024 -0.00001 0.00024 2.92120 D16 -1.29375 0.00000 0.00022 0.00000 0.00022 -1.29353 D17 0.84382 0.00000 0.00022 0.00001 0.00023 0.84405 D18 -0.00188 -0.00018 0.00004 -0.00001 0.00003 -0.00186 D19 -3.13884 -0.00013 -0.00001 0.00002 0.00001 -3.13883 D20 -3.14041 -0.00011 0.00004 -0.00003 0.00001 -3.14040 D21 0.00582 -0.00006 0.00000 0.00000 0.00000 0.00582 D22 0.00704 -0.00010 -0.00003 0.00001 -0.00002 0.00702 D23 -3.13674 0.00003 -0.00003 0.00001 -0.00002 -3.13676 D24 -3.13922 -0.00015 0.00001 -0.00002 0.00000 -3.13922 D25 0.00019 -0.00003 0.00001 -0.00002 -0.00001 0.00018 D26 0.00108 0.00009 0.00002 -0.00001 0.00001 0.00110 D27 3.13233 0.00016 -0.00001 0.00002 0.00001 3.13234 D28 -3.13833 -0.00003 0.00002 0.00000 0.00002 -3.13831 D29 -0.00708 0.00003 -0.00001 0.00002 0.00001 -0.00706 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-3.448712D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3946 -DE/DX = 0.0 ! ! R2 R(1,8) 1.392 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3719 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3942 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4248 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,15) 1.094 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0937 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3886 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3926 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R15 R(7,11) 1.083 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6131 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.4248 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.9619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1034 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.9321 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 116.8177 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3158 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1123 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.9368 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.8894 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.7689 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.6549 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.3961 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.9403 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.6898 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3697 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.4689 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.469 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0616 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.355 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.349 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.2959 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.6821 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.2876 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0277 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.5614 -DE/DX = 0.0006 ! ! D2 D(8,1,2,5) 1.1087 -DE/DX = -0.0005 ! ! D3 D(9,1,2,3) -3.3082 -DE/DX = 0.0006 ! ! D4 D(9,1,2,5) -178.761 -DE/DX = -0.0004 ! ! D5 D(2,1,8,7) -0.8166 -DE/DX = 0.0002 ! ! D6 D(2,1,8,10) 179.7715 -DE/DX = 0.0001 ! ! D7 D(9,1,8,7) 179.0536 -DE/DX = 0.0001 ! ! D8 D(9,1,8,10) -0.3583 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 42.855 -DE/DX = -0.0033 ! ! D10 D(5,2,3,4) -141.5604 -DE/DX = -0.0023 ! ! D11 D(1,2,5,6) -0.6521 -DE/DX = 0.0005 ! ! D12 D(1,2,5,13) 179.1769 -DE/DX = 0.0004 ! ! D13 D(3,2,5,6) -176.3845 -DE/DX = -0.0005 ! ! D14 D(3,2,5,13) 3.4446 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 167.3585 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -74.1266 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 48.3472 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.108 -DE/DX = -0.0002 ! ! D19 D(2,5,6,12) -179.8423 -DE/DX = -0.0001 ! ! D20 D(13,5,6,7) -179.9323 -DE/DX = -0.0001 ! ! D21 D(13,5,6,12) 0.3333 -DE/DX = -0.0001 ! ! D22 D(5,6,7,8) 0.4032 -DE/DX = -0.0001 ! ! D23 D(5,6,7,11) -179.7219 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.864 -DE/DX = -0.0002 ! ! D25 D(12,6,7,11) 0.0109 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.062 -DE/DX = 0.0001 ! ! D27 D(6,7,8,10) 179.4696 -DE/DX = 0.0002 ! ! D28 D(11,7,8,1) -179.813 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.4055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03519647 RMS(Int)= 0.01146098 Iteration 2 RMS(Cart)= 0.00120831 RMS(Int)= 0.01143013 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.01143013 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01143013 Iteration 1 RMS(Cart)= 0.01454567 RMS(Int)= 0.00467125 Iteration 2 RMS(Cart)= 0.00597318 RMS(Int)= 0.00520440 Iteration 3 RMS(Cart)= 0.00244374 RMS(Int)= 0.00568077 Iteration 4 RMS(Cart)= 0.00099857 RMS(Int)= 0.00590719 Iteration 5 RMS(Cart)= 0.00040785 RMS(Int)= 0.00600422 Iteration 6 RMS(Cart)= 0.00016656 RMS(Int)= 0.00604456 Iteration 7 RMS(Cart)= 0.00006801 RMS(Int)= 0.00606115 Iteration 8 RMS(Cart)= 0.00002777 RMS(Int)= 0.00606794 Iteration 9 RMS(Cart)= 0.00001134 RMS(Int)= 0.00607072 Iteration 10 RMS(Cart)= 0.00000463 RMS(Int)= 0.00607185 Iteration 11 RMS(Cart)= 0.00000189 RMS(Int)= 0.00607232 Iteration 12 RMS(Cart)= 0.00000077 RMS(Int)= 0.00607250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043328 -0.318517 -0.088807 2 6 0 0.027674 -0.245591 1.302645 3 8 0 1.170574 -0.520300 2.010305 4 6 0 2.363988 0.147444 1.609306 5 6 0 -1.134021 -0.028378 2.043267 6 6 0 -2.348445 0.153312 1.394959 7 6 0 -2.420016 0.112955 0.005259 8 6 0 -1.264265 -0.125177 -0.728790 9 1 0 0.844979 -0.524051 -0.671991 10 1 0 -1.309456 -0.174347 -1.810579 11 1 0 -3.367566 0.258139 -0.498679 12 1 0 -3.243768 0.329393 1.979705 13 1 0 -1.063920 -0.005392 3.123650 14 1 0 3.084759 -0.016470 2.408736 15 1 0 2.769589 -0.263332 0.679514 16 1 0 2.188516 1.220312 1.486435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395170 0.000000 3 O 2.433217 1.372030 0.000000 4 C 2.982597 2.388908 1.425104 0.000000 5 C 2.412371 1.394718 2.356741 3.529207 0.000000 6 C 2.781681 2.411139 3.635368 4.717310 1.388575 7 C 2.417366 2.793376 4.160955 5.045875 2.413966 8 C 1.391993 2.410464 3.686082 4.324956 2.776803 9 H 1.082329 2.155159 2.701987 2.821810 3.396285 10 H 2.142046 3.388976 4.568302 5.029250 3.860597 11 H 3.398689 3.876360 5.243632 6.107910 3.395925 12 H 3.865404 3.389890 4.495478 5.622920 2.140811 13 H 3.385194 2.136664 2.549045 3.750620 1.082899 14 H 4.014211 3.259096 2.019084 1.088791 4.234597 15 H 2.916482 2.811886 2.096160 1.094423 4.141641 16 H 3.135365 2.617612 2.083357 1.094045 3.592846 6 7 8 9 10 6 C 0.000000 7 C 1.392127 0.000000 8 C 2.400690 1.389710 0.000000 9 H 3.863814 3.394795 2.147379 0.000000 10 H 3.385607 2.147825 1.083848 2.461761 0.000000 11 H 2.153012 1.082997 2.150292 4.288052 2.478698 12 H 1.083760 2.150314 3.385412 4.947495 4.285040 13 H 2.159529 3.402552 3.859505 4.280162 4.943222 14 H 5.529582 6.007995 5.363758 3.842543 6.093987 15 H 5.184566 5.246733 4.274855 2.366150 4.779863 16 H 4.661639 4.965752 4.317322 3.083293 5.005116 11 12 13 14 15 11 H 0.000000 12 H 2.482496 0.000000 13 H 4.300872 2.484437 0.000000 14 H 7.082441 6.352476 4.209842 0.000000 15 H 6.270944 6.180799 4.553693 1.774960 0.000000 16 H 5.978002 5.526913 3.842026 1.784243 1.786048 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0035696 1.5431930 1.2203232 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4254392429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.11D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000974 -0.019737 -0.021598 Rot= 0.999998 0.000320 -0.001078 0.001880 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873377632 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.001493821 0.003615341 0.000053469 2 6 -0.004344483 -0.008082294 -0.000440820 3 8 0.000916850 0.004253338 0.002132797 4 6 0.000537169 -0.001336998 -0.001872095 5 6 0.000972802 0.001532113 -0.000130377 6 6 -0.000552093 0.000266464 0.000061041 7 6 -0.000192732 -0.000104524 0.000451481 8 6 0.000751467 0.000061593 -0.000369443 9 1 0.000464229 -0.000093470 0.000081619 10 1 0.000026039 -0.000058094 0.000005010 11 1 -0.000007685 0.000003416 0.000002599 12 1 -0.000030276 -0.000079860 0.000002890 13 1 -0.000005735 -0.000037991 0.000028887 14 1 0.000118192 0.000088866 -0.000109642 15 1 -0.000195930 0.000201774 -0.000023508 16 1 0.000048365 -0.000229672 0.000126093 ------------------------------------------------------------------- Cartesian Forces: Max 0.008082294 RMS 0.001669799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003701969 RMS 0.000783294 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 7 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.01783 0.02144 0.02184 0.02202 Eigenvalues --- 0.02215 0.02235 0.02245 0.02354 0.02778 Eigenvalues --- 0.10080 0.10663 0.15097 0.15789 0.16000 Eigenvalues --- 0.16010 0.16035 0.16130 0.17880 0.18097 Eigenvalues --- 0.21504 0.21869 0.22964 0.25665 0.29913 Eigenvalues --- 0.33860 0.34244 0.35079 0.35449 0.35541 Eigenvalues --- 0.35643 0.35655 0.36112 0.40730 0.42187 Eigenvalues --- 0.42912 0.44532 0.46213 0.47374 0.49180 Eigenvalues --- 0.525861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59174479D-04 EMin= 3.69405779D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02974431 RMS(Int)= 0.00070575 Iteration 2 RMS(Cart)= 0.00082873 RMS(Int)= 0.00007722 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00007722 Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000403 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63649 -0.00076 0.00000 -0.00135 -0.00133 2.63516 R2 2.63049 -0.00037 0.00000 -0.00138 -0.00138 2.62911 R3 2.04531 0.00035 0.00000 0.00049 0.00049 2.04579 R4 2.59276 0.00072 0.00000 0.00484 0.00484 2.59760 R5 2.63563 -0.00049 0.00000 -0.00304 -0.00301 2.63262 R6 2.69306 0.00035 0.00000 0.00081 0.00081 2.69387 R7 2.05752 -0.00001 0.00000 -0.00008 -0.00008 2.05744 R8 2.06816 -0.00013 0.00000 -0.00109 -0.00109 2.06707 R9 2.06744 -0.00025 0.00000 -0.00042 -0.00042 2.06702 R10 2.62403 0.00032 0.00000 0.00193 0.00193 2.62595 R11 2.04638 0.00003 0.00000 0.00000 0.00000 2.04638 R12 2.63074 0.00022 0.00000 -0.00048 -0.00051 2.63023 R13 2.04801 0.00001 0.00000 -0.00008 -0.00008 2.04793 R14 2.62617 0.00080 0.00000 0.00238 0.00235 2.62852 R15 2.04657 0.00001 0.00000 0.00007 0.00007 2.04664 R16 2.04818 0.00000 0.00000 -0.00010 -0.00010 2.04808 A1 2.08968 -0.00030 0.00000 -0.00151 -0.00147 2.08821 A2 2.10081 -0.00018 0.00000 -0.00162 -0.00165 2.09916 A3 2.09269 0.00048 0.00000 0.00313 0.00310 2.09580 A4 2.14877 -0.00230 0.00000 -0.00742 -0.00776 2.14101 A5 2.08904 0.00109 0.00000 0.00504 0.00482 2.09386 A6 2.03882 0.00146 0.00000 0.00714 0.00683 2.04565 A7 2.04725 -0.00188 0.00000 -0.00681 -0.00681 2.04043 A8 1.85170 0.00034 0.00000 0.00069 0.00069 1.85239 A9 1.95362 -0.00006 0.00000 0.00245 0.00245 1.95607 A10 1.93561 -0.00012 0.00000 -0.00222 -0.00222 1.93339 A11 1.89858 0.00004 0.00000 -0.00005 -0.00005 1.89852 A12 1.91375 -0.00011 0.00000 -0.00041 -0.00041 1.91334 A13 1.90932 -0.00008 0.00000 -0.00043 -0.00043 1.90889 A14 2.09545 -0.00042 0.00000 -0.00228 -0.00225 2.09320 A15 2.07051 0.00021 0.00000 0.00147 0.00145 2.07196 A16 2.11723 0.00021 0.00000 0.00081 0.00079 2.11802 A17 2.10278 -0.00036 0.00000 -0.00113 -0.00114 2.10163 A18 2.08503 0.00019 0.00000 0.00080 0.00080 2.08583 A19 2.09538 0.00017 0.00000 0.00033 0.00034 2.09571 A20 2.08231 0.00027 0.00000 0.00201 0.00197 2.08427 A21 2.10088 -0.00014 0.00000 -0.00080 -0.00078 2.10009 A22 2.09998 -0.00013 0.00000 -0.00118 -0.00117 2.09881 A23 2.10645 -0.00024 0.00000 -0.00140 -0.00141 2.10504 A24 2.08192 0.00008 0.00000 0.00143 0.00144 2.08336 A25 2.09474 0.00016 0.00000 -0.00001 -0.00001 2.09473 D1 3.05577 0.00137 0.00000 0.02455 0.02440 3.08017 D2 0.04098 -0.00105 0.00000 -0.02186 -0.02188 0.01909 D3 -0.08616 0.00148 0.00000 0.03134 0.03121 -0.05495 D4 -3.10095 -0.00094 0.00000 -0.01507 -0.01508 -3.11603 D5 -0.02311 0.00042 0.00000 0.00942 0.00937 -0.01374 D6 3.13180 0.00032 0.00000 0.00714 0.00712 3.13893 D7 3.11882 0.00031 0.00000 0.00266 0.00257 3.12139 D8 -0.00945 0.00021 0.00000 0.00038 0.00033 -0.00912 D9 0.89755 -0.00370 0.00000 0.00000 0.00000 0.89755 D10 -2.36745 -0.00136 0.00000 0.04506 0.04499 -2.32246 D11 -0.03284 0.00105 0.00000 0.02193 0.02198 -0.01087 D12 3.10896 0.00082 0.00000 0.01728 0.01737 3.12632 D13 -3.05547 -0.00096 0.00000 -0.02057 -0.02079 -3.07626 D14 0.08633 -0.00118 0.00000 -0.02522 -0.02540 0.06093 D15 2.92116 0.00015 0.00000 0.04856 0.04856 2.96972 D16 -1.29352 0.00038 0.00000 0.05027 0.05027 -1.24325 D17 0.84418 0.00015 0.00000 0.04985 0.04985 0.89403 D18 0.00653 -0.00039 0.00000 -0.00941 -0.00942 -0.00289 D19 -3.13299 -0.00035 0.00000 -0.00743 -0.00741 -3.14041 D20 -3.13527 -0.00017 0.00000 -0.00463 -0.00469 -3.13996 D21 0.00838 -0.00012 0.00000 -0.00265 -0.00268 0.00571 D22 0.01152 -0.00027 0.00000 -0.00328 -0.00325 0.00827 D23 -3.13806 0.00003 0.00000 0.00101 0.00102 -3.13704 D24 -3.13215 -0.00032 0.00000 -0.00527 -0.00527 -3.13742 D25 0.00145 -0.00001 0.00000 -0.00098 -0.00100 0.00046 D26 -0.00318 0.00026 0.00000 0.00327 0.00327 0.00009 D27 3.12499 0.00036 0.00000 0.00557 0.00554 3.13053 D28 -3.13679 -0.00005 0.00000 -0.00102 -0.00100 -3.13779 D29 -0.00861 0.00006 0.00000 0.00129 0.00127 -0.00735 Item Value Threshold Converged? Maximum Force 0.002299 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.118147 0.001800 NO RMS Displacement 0.029831 0.001200 NO Predicted change in Energy=-1.316659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039638 -0.340677 -0.084056 2 6 0 0.023531 -0.276796 1.307514 3 8 0 1.175162 -0.538709 2.010829 4 6 0 2.351007 0.158084 1.605842 5 6 0 -1.131873 -0.031025 2.046049 6 6 0 -2.343489 0.162982 1.393880 7 6 0 -2.411119 0.116906 0.004428 8 6 0 -1.255742 -0.135248 -0.727881 9 1 0 0.850675 -0.554825 -0.661532 10 1 0 -1.299199 -0.183462 -1.809732 11 1 0 -3.355423 0.272496 -0.502570 12 1 0 -3.237832 0.354785 1.975088 13 1 0 -1.062102 0.000118 3.126247 14 1 0 3.098022 -0.037435 2.373381 15 1 0 2.731128 -0.200811 0.645009 16 1 0 2.162186 1.233617 1.542439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394467 0.000000 3 O 2.429712 1.374593 0.000000 4 C 2.969799 2.386476 1.425534 0.000000 5 C 2.413754 1.393125 2.362498 3.515679 0.000000 6 C 2.783109 2.409076 3.640591 4.699281 1.389595 7 C 2.416844 2.789364 4.161356 5.024348 2.413828 8 C 1.391265 2.408195 3.684102 4.305920 2.778649 9 H 1.082587 2.153743 2.692038 2.810734 3.396448 10 H 2.142234 3.387558 4.565671 5.010670 3.862419 11 H 3.397876 3.872396 5.244180 6.084557 3.395843 12 H 3.866806 3.388368 4.502680 5.604477 2.142183 13 H 3.386388 2.136135 2.557311 3.739772 1.082897 14 H 3.996982 3.262800 2.019928 1.088749 4.242547 15 H 2.868492 2.788507 2.097778 1.093846 4.112727 16 H 3.157834 2.628761 2.082005 1.093821 3.564235 6 7 8 9 10 6 C 0.000000 7 C 1.391859 0.000000 8 C 2.402915 1.390955 0.000000 9 H 3.865572 3.396178 2.148822 0.000000 10 H 3.387284 2.148898 1.083796 2.465407 0.000000 11 H 2.152330 1.083035 2.150740 4.289637 2.478836 12 H 1.083717 2.150242 3.387456 4.949247 4.286358 13 H 2.160920 3.402828 3.861363 4.279480 4.945079 14 H 5.532597 5.998866 5.346275 3.811688 6.070858 15 H 5.142460 5.191724 4.217138 2.316998 4.719067 16 H 4.633512 4.952538 4.325549 3.126671 5.022584 11 12 13 14 15 11 H 0.000000 12 H 2.481811 0.000000 13 H 4.301375 2.486918 0.000000 14 H 7.072065 6.360465 4.227865 0.000000 15 H 6.211849 6.140544 4.537126 1.774423 0.000000 16 H 5.962367 5.488144 3.798157 1.783768 1.785122 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9732351 1.5495059 1.2261088 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5660635588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.10D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.003835 -0.014593 0.001431 Rot= 0.999999 0.000719 0.000201 0.000746 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873518583 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000622616 0.001929559 -0.000095714 2 6 -0.000685051 -0.003728113 -0.000369691 3 8 -0.000322827 0.002958014 0.001645251 4 6 0.000409504 -0.001269458 -0.001135296 5 6 -0.000005527 0.000087655 0.000022791 6 6 0.000015729 0.000019783 0.000037067 7 6 0.000022819 -0.000026867 -0.000036315 8 6 -0.000033792 0.000067103 -0.000001029 9 1 0.000060370 -0.000022108 0.000027488 10 1 -0.000001754 -0.000012065 -0.000010066 11 1 -0.000009191 -0.000012578 -0.000000342 12 1 -0.000008725 -0.000003278 0.000006638 13 1 -0.000012626 -0.000023091 0.000010911 14 1 0.000006997 0.000016886 -0.000005541 15 1 -0.000089539 0.000000512 -0.000085655 16 1 0.000030997 0.000018045 -0.000010496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728113 RMS 0.000832863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623526 RMS 0.000414781 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 7 out of 43 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=-1.32D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.8823D-01 3.5755D-01 Trust test= 1.07D+00 RLast= 1.19D-01 DXMaxT set to 3.58D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.01776 0.02148 0.02181 0.02202 Eigenvalues --- 0.02215 0.02235 0.02246 0.02357 0.02734 Eigenvalues --- 0.10070 0.10662 0.15089 0.15780 0.16000 Eigenvalues --- 0.16004 0.16034 0.16131 0.17907 0.18095 Eigenvalues --- 0.21475 0.21864 0.22987 0.25685 0.29312 Eigenvalues --- 0.33865 0.34245 0.35075 0.35445 0.35540 Eigenvalues --- 0.35643 0.35654 0.36073 0.40673 0.42231 Eigenvalues --- 0.42915 0.44509 0.46218 0.47354 0.49113 Eigenvalues --- 0.525661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47275461D-06 EMin= 3.58786962D-03 Quartic linear search produced a step of 0.09536. Iteration 1 RMS(Cart)= 0.00538289 RMS(Int)= 0.00003013 Iteration 2 RMS(Cart)= 0.00003060 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000775 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63516 -0.00008 -0.00013 0.00003 -0.00009 2.63507 R2 2.62911 0.00003 -0.00013 0.00012 -0.00001 2.62910 R3 2.04579 0.00004 0.00005 -0.00002 0.00003 2.04582 R4 2.59760 -0.00009 0.00046 -0.00011 0.00035 2.59795 R5 2.63262 0.00001 -0.00029 0.00010 -0.00018 2.63244 R6 2.69387 0.00004 0.00008 -0.00007 0.00001 2.69388 R7 2.05744 0.00000 -0.00001 -0.00003 -0.00003 2.05740 R8 2.06707 0.00004 -0.00010 0.00010 0.00000 2.06707 R9 2.06702 0.00001 -0.00004 0.00010 0.00006 2.06708 R10 2.62595 0.00000 0.00018 -0.00006 0.00012 2.62608 R11 2.04638 0.00001 0.00000 0.00000 0.00000 2.04638 R12 2.63023 0.00008 -0.00005 0.00006 0.00001 2.63024 R13 2.04793 0.00001 -0.00001 0.00001 0.00000 2.04793 R14 2.62852 0.00002 0.00022 -0.00013 0.00009 2.62861 R15 2.04664 0.00001 0.00001 0.00001 0.00002 2.04666 R16 2.04808 0.00001 -0.00001 0.00001 0.00000 2.04808 A1 2.08821 -0.00006 -0.00014 -0.00001 -0.00015 2.08806 A2 2.09916 -0.00003 -0.00016 -0.00006 -0.00022 2.09894 A3 2.09580 0.00009 0.00030 0.00007 0.00037 2.09616 A4 2.14101 -0.00029 -0.00074 -0.00004 -0.00081 2.14020 A5 2.09386 0.00015 0.00046 -0.00003 0.00041 2.09427 A6 2.04565 0.00020 0.00065 -0.00002 0.00060 2.04625 A7 2.04043 -0.00042 -0.00065 -0.00069 -0.00134 2.03909 A8 1.85239 0.00006 0.00007 0.00018 0.00025 1.85264 A9 1.95607 -0.00013 0.00023 -0.00049 -0.00026 1.95581 A10 1.93339 0.00005 -0.00021 0.00022 0.00000 1.93339 A11 1.89852 0.00007 0.00000 0.00036 0.00035 1.89888 A12 1.91334 -0.00001 -0.00004 0.00002 -0.00002 1.91332 A13 1.90889 -0.00002 -0.00004 -0.00026 -0.00030 1.90859 A14 2.09320 -0.00009 -0.00021 -0.00005 -0.00027 2.09294 A15 2.07196 0.00006 0.00014 0.00012 0.00025 2.07221 A16 2.11802 0.00003 0.00008 -0.00006 0.00001 2.11803 A17 2.10163 -0.00001 -0.00011 0.00010 -0.00001 2.10162 A18 2.08583 0.00001 0.00008 -0.00004 0.00003 2.08586 A19 2.09571 0.00000 0.00003 -0.00005 -0.00002 2.09570 A20 2.08427 0.00003 0.00019 -0.00004 0.00014 2.08441 A21 2.10009 -0.00002 -0.00007 0.00001 -0.00006 2.10004 A22 2.09881 -0.00002 -0.00011 0.00003 -0.00008 2.09873 A23 2.10504 -0.00002 -0.00013 0.00002 -0.00011 2.10493 A24 2.08336 0.00001 0.00014 0.00001 0.00014 2.08350 A25 2.09473 0.00001 0.00000 -0.00004 -0.00004 2.09470 D1 3.08017 0.00050 0.00233 -0.00016 0.00216 3.08233 D2 0.01909 -0.00039 -0.00209 0.00124 -0.00085 0.01824 D3 -0.05495 0.00055 0.00298 -0.00048 0.00249 -0.05246 D4 -3.11603 -0.00035 -0.00144 0.00092 -0.00052 -3.11655 D5 -0.01374 0.00015 0.00089 -0.00074 0.00014 -0.01360 D6 3.13893 0.00011 0.00068 -0.00027 0.00040 3.13933 D7 3.12139 0.00011 0.00025 -0.00043 -0.00019 3.12120 D8 -0.00912 0.00007 0.00003 0.00004 0.00007 -0.00905 D9 0.89755 -0.00262 0.00000 0.00000 0.00000 0.89755 D10 -2.32246 -0.00175 0.00429 -0.00135 0.00293 -2.31954 D11 -0.01087 0.00039 0.00210 -0.00106 0.00105 -0.00982 D12 3.12632 0.00033 0.00166 -0.00114 0.00052 3.12685 D13 -3.07626 -0.00043 -0.00198 0.00026 -0.00174 -3.07800 D14 0.06093 -0.00050 -0.00242 0.00017 -0.00227 0.05867 D15 2.96972 0.00005 0.00463 0.00762 0.01225 2.98197 D16 -1.24325 0.00009 0.00479 0.00789 0.01269 -1.23057 D17 0.89403 0.00001 0.00475 0.00737 0.01212 0.90615 D18 -0.00289 -0.00015 -0.00090 0.00038 -0.00052 -0.00341 D19 -3.14041 -0.00011 -0.00071 0.00022 -0.00048 -3.14089 D20 -3.13996 -0.00008 -0.00045 0.00047 0.00001 -3.13995 D21 0.00571 -0.00004 -0.00026 0.00031 0.00006 0.00576 D22 0.00827 -0.00009 -0.00031 0.00012 -0.00019 0.00808 D23 -3.13704 0.00002 0.00010 -0.00022 -0.00012 -3.13716 D24 -3.13742 -0.00013 -0.00050 0.00027 -0.00023 -3.13765 D25 0.00046 -0.00002 -0.00009 -0.00007 -0.00017 0.00029 D26 0.00009 0.00009 0.00031 0.00007 0.00038 0.00047 D27 3.13053 0.00013 0.00053 -0.00040 0.00012 3.13065 D28 -3.13779 -0.00002 -0.00010 0.00041 0.00032 -3.13747 D29 -0.00735 0.00003 0.00012 -0.00006 0.00006 -0.00729 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.021149 0.001800 NO RMS Displacement 0.005383 0.001200 NO Predicted change in Energy=-1.847149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038887 -0.343243 -0.082918 2 6 0 0.023218 -0.278811 1.308626 3 8 0 1.175344 -0.539399 2.011984 4 6 0 2.349401 0.159510 1.605435 5 6 0 -1.131968 -0.030577 2.046495 6 6 0 -2.343043 0.164173 1.393407 7 6 0 -2.409880 0.116961 0.003953 8 6 0 -1.254348 -0.136841 -0.727633 9 1 0 0.851753 -0.558867 -0.659368 10 1 0 -1.297364 -0.185801 -1.809467 11 1 0 -3.353765 0.273018 -0.503697 12 1 0 -3.237537 0.357480 1.973885 13 1 0 -1.062794 0.001412 3.126706 14 1 0 3.101673 -0.044384 2.365600 15 1 0 2.721702 -0.190536 0.638296 16 1 0 2.161791 1.235907 1.553630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394419 0.000000 3 O 2.429290 1.374778 0.000000 4 C 2.967695 2.385654 1.425540 0.000000 5 C 2.413915 1.393028 2.363003 3.514342 0.000000 6 C 2.783189 2.408862 3.640976 4.697234 1.389659 7 C 2.416804 2.789045 4.161350 5.021683 2.413877 8 C 1.391260 2.408045 3.683879 4.303259 2.778858 9 H 1.082603 2.153579 2.690951 2.808620 3.396459 10 H 2.142318 3.387491 4.565393 5.007963 3.862628 11 H 3.397830 3.872086 5.244188 6.081729 3.395884 12 H 3.866887 3.388209 4.503262 5.602573 2.142260 13 H 3.386570 2.136203 2.558192 3.739296 1.082897 14 H 3.993453 3.263286 2.020105 1.088732 4.245673 15 H 2.857328 2.781897 2.097606 1.093846 4.106019 16 H 3.164646 2.632089 2.082037 1.093852 3.563109 6 7 8 9 10 6 C 0.000000 7 C 1.391862 0.000000 8 C 2.403056 1.391002 0.000000 9 H 3.865669 3.396319 2.149052 0.000000 10 H 3.387378 2.148918 1.083796 2.465889 0.000000 11 H 2.152304 1.083043 2.150740 4.289831 2.478777 12 H 1.083716 2.150233 3.387564 4.949344 4.286395 13 H 2.160985 3.402878 3.861572 4.279458 4.945289 14 H 5.534762 5.998385 5.343365 3.804900 6.066524 15 H 5.132997 5.179776 4.204476 2.305713 4.705790 16 H 4.633337 4.955170 4.331121 3.136045 5.029656 11 12 13 14 15 11 H 0.000000 12 H 2.481745 0.000000 13 H 4.301413 2.487024 0.000000 14 H 7.071513 6.364001 4.233694 0.000000 15 H 6.199221 6.131611 4.533370 1.774631 0.000000 16 H 5.964990 5.486437 3.794271 1.783765 1.784958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9701036 1.5504005 1.2268015 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5903009749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.10D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000656 -0.001665 0.000535 Rot= 1.000000 0.000256 0.000081 0.000060 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873520551 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000495196 0.001850376 -0.000114534 2 6 -0.000482789 -0.003450456 -0.000343116 3 8 -0.000372834 0.002888989 0.001586107 4 6 0.000445745 -0.001295480 -0.001134975 5 6 -0.000067883 -0.000002262 0.000003439 6 6 0.000029240 -0.000004142 0.000028481 7 6 0.000019417 -0.000009708 -0.000037220 8 6 -0.000036951 0.000010553 0.000019075 9 1 0.000002634 -0.000009080 0.000003079 10 1 0.000002538 -0.000007501 -0.000010402 11 1 -0.000004313 -0.000002484 0.000002345 12 1 -0.000007537 -0.000001380 0.000006295 13 1 0.000000626 -0.000006059 0.000007106 14 1 -0.000008034 0.000002468 0.000000453 15 1 -0.000014795 0.000015045 -0.000007358 16 1 -0.000000261 0.000021119 -0.000008776 ------------------------------------------------------------------- Cartesian Forces: Max 0.003450456 RMS 0.000792102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002500592 RMS 0.000389008 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 7 out of 43 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= -1.97D-06 DEPred=-1.85D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 6.0132D-01 6.6609D-02 Trust test= 1.07D+00 RLast= 2.22D-02 DXMaxT set to 3.58D-01 ITU= 1 1 0 Eigenvalues --- 0.00336 0.01760 0.02148 0.02172 0.02204 Eigenvalues --- 0.02215 0.02235 0.02246 0.02364 0.02868 Eigenvalues --- 0.10010 0.10660 0.15099 0.15782 0.15988 Eigenvalues --- 0.16000 0.16033 0.16132 0.17862 0.18133 Eigenvalues --- 0.21492 0.21871 0.23088 0.25632 0.28936 Eigenvalues --- 0.33870 0.34268 0.35092 0.35431 0.35539 Eigenvalues --- 0.35639 0.35653 0.36036 0.40705 0.42180 Eigenvalues --- 0.43021 0.43960 0.46154 0.47332 0.48835 Eigenvalues --- 0.526121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.59388825D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08352 -0.08352 Iteration 1 RMS(Cart)= 0.00068542 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63507 -0.00001 -0.00001 0.00003 0.00002 2.63509 R2 2.62910 0.00001 0.00000 0.00002 0.00002 2.62912 R3 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R4 2.59795 -0.00004 0.00003 -0.00008 -0.00005 2.59791 R5 2.63244 0.00004 -0.00002 0.00011 0.00009 2.63253 R6 2.69388 0.00005 0.00000 0.00011 0.00011 2.69399 R7 2.05740 0.00000 0.00000 -0.00002 -0.00002 2.05738 R8 2.06707 0.00000 0.00000 -0.00003 -0.00003 2.06704 R9 2.06708 0.00002 0.00000 0.00005 0.00006 2.06714 R10 2.62608 -0.00002 0.00001 -0.00005 -0.00004 2.62603 R11 2.04638 0.00001 0.00000 0.00001 0.00001 2.04639 R12 2.63024 0.00004 0.00000 0.00005 0.00005 2.63029 R13 2.04793 0.00001 0.00000 0.00002 0.00002 2.04795 R14 2.62861 -0.00001 0.00001 -0.00005 -0.00005 2.62857 R15 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R16 2.04808 0.00001 0.00000 0.00003 0.00003 2.04810 A1 2.08806 -0.00002 -0.00001 0.00003 0.00001 2.08807 A2 2.09894 0.00001 -0.00002 0.00000 -0.00002 2.09892 A3 2.09616 0.00002 0.00003 -0.00002 0.00001 2.09617 A4 2.14020 -0.00003 -0.00007 0.00002 -0.00005 2.14015 A5 2.09427 0.00004 0.00003 -0.00007 -0.00003 2.09424 A6 2.04625 0.00003 0.00005 0.00002 0.00007 2.04632 A7 2.03909 -0.00004 -0.00011 0.00000 -0.00011 2.03898 A8 1.85264 -0.00001 0.00002 -0.00006 -0.00004 1.85260 A9 1.95581 -0.00001 -0.00002 0.00003 0.00001 1.95582 A10 1.93339 0.00001 0.00000 0.00001 0.00001 1.93340 A11 1.89888 0.00002 0.00003 0.00009 0.00012 1.89899 A12 1.91332 0.00000 0.00000 0.00002 0.00002 1.91334 A13 1.90859 -0.00001 -0.00002 -0.00008 -0.00011 1.90848 A14 2.09294 -0.00003 -0.00002 0.00002 0.00000 2.09293 A15 2.07221 0.00001 0.00002 -0.00001 0.00001 2.07222 A16 2.11803 0.00002 0.00000 -0.00001 -0.00001 2.11802 A17 2.10162 0.00000 0.00000 0.00002 0.00002 2.10164 A18 2.08586 0.00000 0.00000 -0.00001 -0.00001 2.08585 A19 2.09570 0.00000 0.00000 0.00000 -0.00001 2.09569 A20 2.08441 0.00001 0.00001 -0.00001 0.00000 2.08441 A21 2.10004 -0.00001 0.00000 -0.00001 -0.00001 2.10002 A22 2.09873 0.00000 -0.00001 0.00002 0.00002 2.09875 A23 2.10493 0.00000 -0.00001 0.00002 0.00001 2.10494 A24 2.08350 -0.00001 0.00001 -0.00005 -0.00004 2.08347 A25 2.09470 0.00001 0.00000 0.00003 0.00003 2.09472 D1 3.08233 0.00042 0.00018 -0.00024 -0.00006 3.08227 D2 0.01824 -0.00036 -0.00007 0.00012 0.00005 0.01829 D3 -0.05246 0.00048 0.00021 0.00006 0.00026 -0.05220 D4 -3.11655 -0.00031 -0.00004 0.00042 0.00038 -3.11617 D5 -0.01360 0.00015 0.00001 0.00009 0.00010 -0.01350 D6 3.13933 0.00010 0.00003 0.00016 0.00019 3.13953 D7 3.12120 0.00010 -0.00002 -0.00021 -0.00022 3.12098 D8 -0.00905 0.00005 0.00001 -0.00013 -0.00013 -0.00918 D9 0.89755 -0.00250 0.00000 0.00000 0.00000 0.89755 D10 -2.31954 -0.00174 0.00024 -0.00036 -0.00011 -2.31965 D11 -0.00982 0.00035 0.00009 -0.00027 -0.00018 -0.01000 D12 3.12685 0.00030 0.00004 -0.00021 -0.00017 3.12667 D13 -3.07800 -0.00039 -0.00015 0.00007 -0.00007 -3.07807 D14 0.05867 -0.00044 -0.00019 0.00013 -0.00006 0.05861 D15 2.98197 0.00000 0.00102 0.00062 0.00165 2.98361 D16 -1.23057 0.00001 0.00106 0.00071 0.00177 -1.22880 D17 0.90615 0.00000 0.00101 0.00063 0.00164 0.90779 D18 -0.00341 -0.00014 -0.00004 0.00021 0.00016 -0.00325 D19 -3.14089 -0.00009 -0.00004 0.00011 0.00007 -3.14082 D20 -3.13995 -0.00008 0.00000 0.00015 0.00015 -3.13979 D21 0.00576 -0.00004 0.00000 0.00006 0.00006 0.00582 D22 0.00808 -0.00007 -0.00002 0.00000 -0.00001 0.00807 D23 -3.13716 0.00002 -0.00001 -0.00007 -0.00008 -3.13724 D24 -3.13765 -0.00012 -0.00002 0.00010 0.00008 -3.13757 D25 0.00029 -0.00002 -0.00001 0.00002 0.00001 0.00030 D26 0.00047 0.00007 0.00003 -0.00015 -0.00012 0.00035 D27 3.13065 0.00012 0.00001 -0.00022 -0.00021 3.13044 D28 -3.13747 -0.00003 0.00003 -0.00008 -0.00005 -3.13752 D29 -0.00729 0.00002 0.00000 -0.00015 -0.00015 -0.00744 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002713 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-4.283581D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038807 -0.343325 -0.082780 2 6 0 0.023230 -0.278727 1.308770 3 8 0 1.175321 -0.539277 2.012150 4 6 0 2.349371 0.159646 1.605398 5 6 0 -1.132075 -0.030484 2.046544 6 6 0 -2.343051 0.164306 1.393337 7 6 0 -2.409790 0.116946 0.003856 8 6 0 -1.254244 -0.137028 -0.727601 9 1 0 0.851819 -0.559293 -0.659125 10 1 0 -1.297188 -0.186306 -1.809437 11 1 0 -3.353645 0.272966 -0.503866 12 1 0 -3.237598 0.357682 1.973730 13 1 0 -1.063025 0.001484 3.126772 14 1 0 3.102192 -0.045525 2.364659 15 1 0 2.720594 -0.189284 0.637459 16 1 0 2.162190 1.236218 1.555066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394429 0.000000 3 O 2.429246 1.374752 0.000000 4 C 2.967544 2.385601 1.425599 0.000000 5 C 2.413944 1.393077 2.363076 3.514431 0.000000 6 C 2.783191 2.408883 3.641003 4.697214 1.389636 7 C 2.416798 2.789076 4.161357 5.021590 2.413890 8 C 1.391273 2.408075 3.683860 4.303131 2.778877 9 H 1.082604 2.153576 2.690866 2.808487 3.396486 10 H 2.142318 3.387516 4.565350 5.007812 3.862659 11 H 3.397835 3.872118 5.244198 6.081630 3.395887 12 H 3.866900 3.388243 4.503318 5.602598 2.142243 13 H 3.386612 2.136258 2.558320 3.739524 1.082904 14 H 3.993058 3.263325 2.020119 1.088720 4.246226 15 H 2.856005 2.781084 2.097650 1.093830 4.105337 16 H 3.165735 2.632655 2.082119 1.093882 3.563463 6 7 8 9 10 6 C 0.000000 7 C 1.391889 0.000000 8 C 2.403057 1.390978 0.000000 9 H 3.865668 3.396312 2.149069 0.000000 10 H 3.387406 2.148924 1.083809 2.465882 0.000000 11 H 2.152321 1.083045 2.150730 4.289836 2.478803 12 H 1.083728 2.150262 3.387569 4.949354 4.286429 13 H 2.160966 3.402897 3.861598 4.279499 4.945327 14 H 5.535175 5.998477 5.343124 3.804129 6.066090 15 H 5.131947 5.178423 4.203029 2.304421 4.704241 16 H 4.633827 4.956008 4.332250 3.137447 5.030979 11 12 13 14 15 11 H 0.000000 12 H 2.481759 0.000000 13 H 4.301415 2.486996 0.000000 14 H 7.071612 6.364616 4.234626 0.000000 15 H 6.197796 6.130648 4.533083 1.774684 0.000000 16 H 5.965861 5.486786 3.794317 1.783791 1.784901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9698943 1.5504294 1.2268163 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5895113279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.10D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000057 -0.000074 0.000065 Rot= 1.000000 0.000035 0.000011 0.000001 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) = -346.873520600 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000481895 0.001834925 -0.000103382 2 6 -0.000529371 -0.003447329 -0.000352754 3 8 -0.000333234 0.002904710 0.001576773 4 6 0.000417089 -0.001286776 -0.001123947 5 6 -0.000022270 0.000000994 -0.000001348 6 6 0.000010697 -0.000008139 0.000011800 7 6 0.000006716 -0.000004867 -0.000014780 8 6 -0.000015975 0.000004383 0.000006365 9 1 -0.000000307 0.000000838 0.000000320 10 1 0.000000789 -0.000001703 -0.000002046 11 1 -0.000002745 -0.000002549 0.000002632 12 1 -0.000002096 -0.000003119 0.000001374 13 1 0.000002814 -0.000002425 0.000002300 14 1 -0.000003343 0.000001556 -0.000000264 15 1 -0.000004842 0.000005089 -0.000001042 16 1 -0.000005816 0.000004412 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003447329 RMS 0.000790936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002493686 RMS 0.000387711 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 7 out of 43 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= -4.92D-08 DEPred=-4.28D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.03D-03 DXMaxT set to 3.58D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00334 0.01755 0.02146 0.02179 0.02206 Eigenvalues --- 0.02226 0.02239 0.02247 0.02373 0.02745 Eigenvalues --- 0.09833 0.10662 0.15097 0.15763 0.15868 Eigenvalues --- 0.16001 0.16075 0.16155 0.17893 0.18161 Eigenvalues --- 0.21523 0.21863 0.22734 0.25639 0.29201 Eigenvalues --- 0.33910 0.34100 0.35059 0.35343 0.35529 Eigenvalues --- 0.35627 0.35654 0.36036 0.38516 0.40731 Eigenvalues --- 0.42311 0.43690 0.46151 0.47399 0.48650 Eigenvalues --- 0.526591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.35363247D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28083 -0.29929 0.01846 Iteration 1 RMS(Cart)= 0.00008856 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63509 -0.00001 0.00001 -0.00001 0.00000 2.63509 R2 2.62912 0.00001 0.00001 0.00001 0.00002 2.62915 R3 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R4 2.59791 -0.00001 -0.00002 -0.00002 -0.00005 2.59786 R5 2.63253 0.00000 0.00003 0.00001 0.00004 2.63258 R6 2.69399 0.00002 0.00003 0.00003 0.00006 2.69405 R7 2.05738 0.00000 -0.00001 0.00000 -0.00001 2.05737 R8 2.06704 0.00000 -0.00001 0.00000 -0.00001 2.06703 R9 2.06714 0.00000 0.00001 -0.00001 0.00001 2.06715 R10 2.62603 -0.00001 -0.00001 -0.00001 -0.00003 2.62601 R11 2.04639 0.00000 0.00000 0.00000 0.00001 2.04640 R12 2.63029 0.00002 0.00001 0.00001 0.00003 2.63031 R13 2.04795 0.00000 0.00001 0.00000 0.00001 2.04795 R14 2.62857 0.00000 -0.00001 -0.00002 -0.00003 2.62853 R15 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R16 2.04810 0.00000 0.00001 0.00000 0.00001 2.04811 A1 2.08807 -0.00002 0.00001 0.00001 0.00002 2.08809 A2 2.09892 0.00001 0.00000 -0.00001 -0.00001 2.09891 A3 2.09617 0.00001 0.00000 0.00000 -0.00001 2.09616 A4 2.14015 0.00000 0.00000 0.00001 0.00001 2.14016 A5 2.09424 0.00005 -0.00002 -0.00002 -0.00003 2.09421 A6 2.04632 0.00001 0.00001 0.00001 0.00002 2.04634 A7 2.03898 0.00000 -0.00001 0.00000 -0.00001 2.03897 A8 1.85260 0.00000 -0.00002 -0.00001 -0.00003 1.85258 A9 1.95582 0.00000 0.00001 -0.00003 -0.00003 1.95580 A10 1.93340 0.00000 0.00000 -0.00004 -0.00004 1.93337 A11 1.89899 0.00001 0.00003 0.00003 0.00006 1.89905 A12 1.91334 0.00001 0.00001 0.00004 0.00004 1.91338 A13 1.90848 0.00000 -0.00003 0.00002 0.00000 1.90848 A14 2.09293 -0.00003 0.00000 0.00001 0.00001 2.09294 A15 2.07222 0.00001 0.00000 -0.00002 -0.00002 2.07220 A16 2.11802 0.00001 0.00000 0.00001 0.00001 2.11803 A17 2.10164 0.00000 0.00000 0.00001 0.00001 2.10165 A18 2.08585 0.00000 0.00000 0.00001 0.00000 2.08586 A19 2.09569 0.00000 0.00000 -0.00002 -0.00002 2.09567 A20 2.08441 0.00001 0.00000 -0.00001 -0.00001 2.08440 A21 2.10002 -0.00001 0.00000 -0.00001 -0.00001 2.10001 A22 2.09875 0.00000 0.00001 0.00002 0.00002 2.09877 A23 2.10494 0.00000 0.00000 0.00000 0.00001 2.10494 A24 2.08347 0.00000 -0.00001 -0.00001 -0.00002 2.08344 A25 2.09472 0.00000 0.00001 0.00001 0.00002 2.09474 D1 3.08227 0.00043 -0.00006 0.00005 -0.00001 3.08226 D2 0.01829 -0.00036 0.00003 0.00005 0.00008 0.01837 D3 -0.05220 0.00047 0.00003 -0.00003 0.00000 -0.05220 D4 -3.11617 -0.00031 0.00012 -0.00004 0.00008 -3.11609 D5 -0.01350 0.00015 0.00002 -0.00008 -0.00005 -0.01355 D6 3.13953 0.00010 0.00005 -0.00005 -0.00001 3.13952 D7 3.12098 0.00010 -0.00006 0.00001 -0.00005 3.12092 D8 -0.00918 0.00005 -0.00004 0.00003 -0.00001 -0.00919 D9 0.89755 -0.00249 0.00000 0.00000 0.00000 0.89755 D10 -2.31965 -0.00173 -0.00009 0.00000 -0.00008 -2.31973 D11 -0.01000 0.00036 -0.00007 0.00003 -0.00004 -0.01005 D12 3.12667 0.00030 -0.00006 0.00000 -0.00006 3.12662 D13 -3.07807 -0.00039 0.00001 0.00003 0.00004 -3.07804 D14 0.05861 -0.00044 0.00002 0.00000 0.00002 0.05863 D15 2.98361 0.00000 0.00024 -0.00002 0.00022 2.98383 D16 -1.22880 0.00000 0.00026 -0.00001 0.00025 -1.22854 D17 0.90779 0.00000 0.00024 -0.00003 0.00020 0.90800 D18 -0.00325 -0.00014 0.00006 -0.00008 -0.00002 -0.00327 D19 -3.14082 -0.00010 0.00003 0.00000 0.00003 -3.14079 D20 -3.13979 -0.00009 0.00004 -0.00005 -0.00001 -3.13980 D21 0.00582 -0.00004 0.00002 0.00003 0.00004 0.00586 D22 0.00807 -0.00007 0.00000 0.00005 0.00005 0.00812 D23 -3.13724 0.00002 -0.00002 0.00007 0.00004 -3.13720 D24 -3.13757 -0.00012 0.00003 -0.00003 0.00000 -3.13757 D25 0.00030 -0.00002 0.00001 -0.00001 0.00000 0.00030 D26 0.00035 0.00007 -0.00004 0.00003 -0.00001 0.00034 D27 3.13044 0.00012 -0.00006 0.00001 -0.00005 3.13038 D28 -3.13752 -0.00003 -0.00002 0.00001 -0.00001 -3.13753 D29 -0.00744 0.00002 -0.00004 -0.00001 -0.00005 -0.00749 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-5.421176D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3913 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3748 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3931 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4256 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0939 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3919 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.391 -DE/DX = 0.0 ! ! R15 R(7,11) 1.083 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6378 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.2591 -DE/DX = 0.0 ! ! A3 A(8,1,9) 120.1018 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.6216 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.9911 -DE/DX = 0.0 ! ! A6 A(3,2,5) 117.2456 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.8248 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1463 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.0603 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.7759 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.8043 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.6261 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.3481 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.9162 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.7293 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3539 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.4149 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.5106 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0741 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.4279 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.3223 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.2494 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.604 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.3739 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0189 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.6009 -DE/DX = 0.0004 ! ! D2 D(8,1,2,5) 1.0481 -DE/DX = -0.0004 ! ! D3 D(9,1,2,3) -2.9907 -DE/DX = 0.0005 ! ! D4 D(9,1,2,5) -178.5436 -DE/DX = -0.0003 ! ! D5 D(2,1,8,7) -0.7735 -DE/DX = 0.0001 ! ! D6 D(2,1,8,10) 179.8815 -DE/DX = 0.0001 ! ! D7 D(9,1,8,7) 178.8188 -DE/DX = 0.0001 ! ! D8 D(9,1,8,10) -0.5262 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 51.426 -DE/DX = -0.0025 ! ! D10 D(5,2,3,4) -132.9061 -DE/DX = -0.0017 ! ! D11 D(1,2,5,6) -0.5731 -DE/DX = 0.0004 ! ! D12 D(1,2,5,13) 179.1452 -DE/DX = 0.0003 ! ! D13 D(3,2,5,6) -176.3605 -DE/DX = -0.0004 ! ! D14 D(3,2,5,13) 3.3578 -DE/DX = -0.0004 ! ! D15 D(2,3,4,14) 170.9485 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -70.4048 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 52.0127 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.1862 -DE/DX = -0.0001 ! ! D19 D(2,5,6,12) -179.9556 -DE/DX = -0.0001 ! ! D20 D(13,5,6,7) -179.897 -DE/DX = -0.0001 ! ! D21 D(13,5,6,12) 0.3336 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4624 -DE/DX = -0.0001 ! ! D23 D(5,6,7,11) -179.7509 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.7695 -DE/DX = -0.0001 ! ! D25 D(12,6,7,11) 0.0173 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.0201 -DE/DX = 0.0001 ! ! D27 D(6,7,8,10) 179.3608 -DE/DX = 0.0001 ! ! D28 D(11,7,8,1) -179.7668 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.4261 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03595312 RMS(Int)= 0.01146218 Iteration 2 RMS(Cart)= 0.00115995 RMS(Int)= 0.01143205 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.01143205 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01143205 Iteration 1 RMS(Cart)= 0.01485602 RMS(Int)= 0.00467365 Iteration 2 RMS(Cart)= 0.00610073 RMS(Int)= 0.00520714 Iteration 3 RMS(Cart)= 0.00249644 RMS(Int)= 0.00568399 Iteration 4 RMS(Cart)= 0.00102040 RMS(Int)= 0.00591072 Iteration 5 RMS(Cart)= 0.00041691 RMS(Int)= 0.00600793 Iteration 6 RMS(Cart)= 0.00017031 RMS(Int)= 0.00604835 Iteration 7 RMS(Cart)= 0.00006957 RMS(Int)= 0.00606498 Iteration 8 RMS(Cart)= 0.00002842 RMS(Int)= 0.00607179 Iteration 9 RMS(Cart)= 0.00001161 RMS(Int)= 0.00607458 Iteration 10 RMS(Cart)= 0.00000474 RMS(Int)= 0.00607571 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00607618 Iteration 12 RMS(Cart)= 0.00000079 RMS(Int)= 0.00607637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055222 -0.383084 -0.115417 2 6 0 0.037271 -0.288196 1.273248 3 8 0 1.188790 -0.588129 1.961757 4 6 0 2.347498 0.179041 1.642151 5 6 0 -1.104869 -0.021073 2.025767 6 6 0 -2.323309 0.186940 1.390794 7 6 0 -2.414829 0.124565 0.003777 8 6 0 -1.277481 -0.163178 -0.742674 9 1 0 0.819112 -0.630931 -0.703839 10 1 0 -1.340640 -0.231285 -1.822524 11 1 0 -3.364585 0.289719 -0.489882 12 1 0 -3.204817 0.400160 1.984093 13 1 0 -1.018903 0.017863 3.104566 14 1 0 3.097898 -0.082072 2.386632 15 1 0 2.737832 -0.060676 0.648406 16 1 0 2.131549 1.250335 1.698081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394973 0.000000 3 O 2.429869 1.374773 0.000000 4 C 3.029537 2.385696 1.425939 0.000000 5 C 2.411945 1.393601 2.363582 3.479374 0.000000 6 C 2.781693 2.410790 3.641644 4.677572 1.389625 7 C 2.416538 2.791903 4.162653 5.036565 2.413638 8 C 1.391303 2.410008 3.684700 4.352582 2.777454 9 H 1.082649 2.153512 2.691449 2.914736 3.394757 10 H 2.142325 3.389053 4.565757 5.076879 3.861233 11 H 3.397760 3.874950 5.245414 6.098008 3.395791 12 H 3.865406 3.389731 4.503443 5.567227 2.142185 13 H 3.384927 2.136095 2.558739 3.673866 1.082919 14 H 4.036462 3.263365 2.020225 1.088822 4.218672 15 H 2.913507 2.781226 2.098244 1.094237 4.082284 16 H 3.277011 2.633166 2.082852 1.094272 3.492601 6 7 8 9 10 6 C 0.000000 7 C 1.391432 0.000000 8 C 2.401671 1.390519 0.000000 9 H 3.864093 3.395566 2.148488 0.000000 10 H 3.386143 2.148461 1.083838 2.464894 0.000000 11 H 2.152152 1.083057 2.150587 4.289137 2.478656 12 H 1.083754 2.149811 3.386330 4.947741 4.285349 13 H 2.160342 3.402188 3.860167 4.278222 4.943866 14 H 5.518474 6.009231 5.379877 3.878805 6.118814 15 H 5.121289 5.196130 4.250688 2.415625 4.771639 16 H 4.590316 4.980720 4.424566 3.321275 5.161972 11 12 13 14 15 11 H 0.000000 12 H 2.481587 0.000000 13 H 4.300719 2.485927 0.000000 14 H 7.083520 6.333941 4.180128 0.000000 15 H 6.217553 6.108315 4.489092 1.775256 0.000000 16 H 5.993117 5.411230 3.663679 1.784164 1.785538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9734923 1.5395776 1.2271822 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3382660479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.12D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.001509 -0.017441 -0.024591 Rot= 0.999998 0.000418 -0.001232 0.001664 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872830103 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.001667491 0.002989780 0.000076113 2 6 -0.004248929 -0.006844607 -0.000078377 3 8 0.001116673 0.002921765 0.001354002 4 6 0.000392735 -0.000675006 -0.001391814 5 6 0.000844558 0.001605393 -0.000193624 6 6 -0.000452116 0.000360922 0.000182025 7 6 -0.000104130 -0.000127080 0.000318712 8 6 0.000547926 0.000078588 -0.000353621 9 1 0.000507522 -0.000108161 0.000139663 10 1 0.000032205 -0.000061130 0.000013932 11 1 -0.000011095 -0.000011339 0.000005372 12 1 -0.000034635 -0.000090132 0.000007595 13 1 -0.000041275 -0.000071089 0.000044212 14 1 0.000086339 0.000112211 -0.000060594 15 1 -0.000450740 0.000083395 -0.000166962 16 1 0.000147470 -0.000163510 0.000103366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844607 RMS 0.001411900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002973218 RMS 0.000755108 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 8 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00334 0.01755 0.02146 0.02179 0.02207 Eigenvalues --- 0.02226 0.02239 0.02247 0.02373 0.02746 Eigenvalues --- 0.09832 0.10663 0.15095 0.15763 0.15868 Eigenvalues --- 0.16001 0.16075 0.16154 0.17892 0.18158 Eigenvalues --- 0.21511 0.21862 0.22709 0.25566 0.29194 Eigenvalues --- 0.33909 0.34099 0.35058 0.35342 0.35529 Eigenvalues --- 0.35627 0.35654 0.36035 0.38515 0.40727 Eigenvalues --- 0.42307 0.43677 0.46148 0.47398 0.48646 Eigenvalues --- 0.526521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.34085561D-04 EMin= 3.34085474D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04051410 RMS(Int)= 0.00146348 Iteration 2 RMS(Cart)= 0.00162422 RMS(Int)= 0.00009153 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00009151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009151 Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000375 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63612 -0.00088 0.00000 -0.00170 -0.00167 2.63445 R2 2.62918 -0.00027 0.00000 -0.00078 -0.00078 2.62841 R3 2.04591 0.00036 0.00000 0.00043 0.00043 2.04634 R4 2.59794 0.00051 0.00000 0.00408 0.00408 2.60202 R5 2.63352 -0.00036 0.00000 -0.00205 -0.00202 2.63151 R6 2.69464 0.00013 0.00000 0.00172 0.00172 2.69635 R7 2.05758 -0.00001 0.00000 -0.00034 -0.00034 2.05724 R8 2.06781 -0.00003 0.00000 -0.00131 -0.00131 2.06649 R9 2.06787 -0.00018 0.00000 0.00003 0.00003 2.06790 R10 2.62601 0.00023 0.00000 0.00132 0.00132 2.62733 R11 2.04642 0.00004 0.00000 0.00015 0.00015 2.04657 R12 2.62943 0.00032 0.00000 0.00022 0.00019 2.62961 R13 2.04800 0.00001 0.00000 0.00002 0.00002 2.04802 R14 2.62770 0.00071 0.00000 0.00156 0.00153 2.62923 R15 2.04668 0.00001 0.00000 0.00013 0.00013 2.04681 R16 2.04816 -0.00001 0.00000 0.00002 0.00002 2.04818 A1 2.09013 -0.00032 0.00000 -0.00125 -0.00121 2.08892 A2 2.09794 -0.00025 0.00000 -0.00239 -0.00243 2.09551 A3 2.09511 0.00057 0.00000 0.00362 0.00358 2.09869 A4 2.14034 -0.00270 0.00000 -0.00891 -0.00930 2.13104 A5 2.09006 0.00113 0.00000 0.00469 0.00445 2.09450 A6 2.04638 0.00180 0.00000 0.00923 0.00888 2.05526 A7 2.03869 -0.00221 0.00000 -0.00870 -0.00870 2.02998 A8 1.85225 0.00037 0.00000 0.00026 0.00026 1.85251 A9 1.95579 -0.00052 0.00000 -0.00025 -0.00025 1.95554 A10 1.93360 0.00009 0.00000 -0.00232 -0.00232 1.93128 A11 1.89924 0.00024 0.00000 0.00258 0.00258 1.90183 A12 1.91329 -0.00014 0.00000 0.00056 0.00056 1.91385 A13 1.90846 -0.00003 0.00000 -0.00068 -0.00068 1.90778 A14 2.09504 -0.00046 0.00000 -0.00234 -0.00230 2.09274 A15 2.07118 0.00026 0.00000 0.00147 0.00145 2.07262 A16 2.11697 0.00020 0.00000 0.00086 0.00083 2.11780 A17 2.10186 -0.00036 0.00000 -0.00088 -0.00089 2.10096 A18 2.08574 0.00019 0.00000 0.00092 0.00093 2.08667 A19 2.09559 0.00017 0.00000 -0.00005 -0.00004 2.09555 A20 2.08356 0.00028 0.00000 0.00186 0.00181 2.08538 A21 2.10041 -0.00015 0.00000 -0.00110 -0.00108 2.09932 A22 2.09918 -0.00014 0.00000 -0.00072 -0.00070 2.09847 A23 2.10510 -0.00024 0.00000 -0.00135 -0.00137 2.10373 A24 2.08339 0.00007 0.00000 0.00098 0.00098 2.08438 A25 2.09460 0.00017 0.00000 0.00040 0.00040 2.09500 D1 3.05673 0.00128 0.00000 0.02703 0.02683 3.08356 D2 0.03996 -0.00097 0.00000 -0.02214 -0.02216 0.01781 D3 -0.08040 0.00138 0.00000 0.03472 0.03454 -0.04586 D4 -3.09716 -0.00087 0.00000 -0.01445 -0.01445 -3.11161 D5 -0.02235 0.00040 0.00000 0.00957 0.00951 -0.01285 D6 3.13373 0.00030 0.00000 0.00785 0.00784 3.14157 D7 3.11478 0.00030 0.00000 0.00188 0.00177 3.11655 D8 -0.01232 0.00020 0.00000 0.00016 0.00010 -0.01222 D9 1.04714 -0.00297 0.00000 0.00000 0.00000 1.04715 D10 -2.21634 -0.00081 0.00000 0.04774 0.04767 -2.16866 D11 -0.03149 0.00094 0.00000 0.02239 0.02244 -0.00905 D12 3.10832 0.00073 0.00000 0.01663 0.01673 3.12505 D13 -3.05487 -0.00088 0.00000 -0.02291 -0.02318 -3.07805 D14 0.08494 -0.00109 0.00000 -0.02867 -0.02889 0.05605 D15 2.98380 0.00027 0.00000 0.07583 0.07583 3.05963 D16 -1.22854 0.00051 0.00000 0.07898 0.07898 -1.14956 D17 0.90814 0.00017 0.00000 0.07625 0.07626 0.98440 D18 0.00515 -0.00033 0.00000 -0.00994 -0.00997 -0.00481 D19 -3.13496 -0.00033 0.00000 -0.00757 -0.00756 3.14067 D20 -3.13461 -0.00011 0.00000 -0.00403 -0.00411 -3.13871 D21 0.00846 -0.00011 0.00000 -0.00166 -0.00170 0.00676 D22 0.01259 -0.00027 0.00000 -0.00284 -0.00281 0.00978 D23 -3.13852 0.00000 0.00000 0.00140 0.00142 -3.13710 D24 -3.13049 -0.00028 0.00000 -0.00522 -0.00523 -3.13571 D25 0.00159 0.00000 0.00000 -0.00098 -0.00100 0.00059 D26 -0.00394 0.00024 0.00000 0.00302 0.00303 -0.00091 D27 3.12307 0.00034 0.00000 0.00475 0.00471 3.12777 D28 -3.13603 -0.00004 0.00000 -0.00122 -0.00120 -3.13722 D29 -0.00902 0.00006 0.00000 0.00051 0.00048 -0.00854 Item Value Threshold Converged? Maximum Force 0.002699 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.161937 0.001800 NO RMS Displacement 0.040715 0.001200 NO Predicted change in Energy=-1.715027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050225 -0.408381 -0.108025 2 6 0 0.033046 -0.320529 1.280798 3 8 0 1.194063 -0.606174 1.963724 4 6 0 2.331591 0.191434 1.638540 5 6 0 -1.102811 -0.022058 2.029057 6 6 0 -2.316759 0.198625 1.388256 7 6 0 -2.403178 0.128712 0.001172 8 6 0 -1.266561 -0.175740 -0.741261 9 1 0 0.826222 -0.667743 -0.688714 10 1 0 -1.326510 -0.245148 -1.821222 11 1 0 -3.348784 0.305004 -0.496730 12 1 0 -3.197392 0.429665 1.976180 13 1 0 -1.018331 0.025856 3.107693 14 1 0 3.120420 -0.112522 2.324472 15 1 0 2.669632 0.025018 0.611959 16 1 0 2.110871 1.253982 1.779035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394088 0.000000 3 O 2.424772 1.376932 0.000000 4 C 3.013854 2.381889 1.426847 0.000000 5 C 2.413359 1.392533 2.370884 3.463120 0.000000 6 C 2.782893 2.408869 3.647566 4.655089 1.390322 7 C 2.415943 2.788270 4.163149 5.010284 2.413712 8 C 1.390893 2.408042 3.681968 4.329546 2.779406 9 H 1.082879 2.151433 2.678531 2.901798 3.394754 10 H 2.142567 3.387714 4.561738 5.053935 3.863219 11 H 3.397132 3.871392 5.246098 6.069509 3.395727 12 H 3.866639 3.388522 4.511984 5.544404 2.143390 13 H 3.386242 2.136099 2.569595 3.661667 1.082999 14 H 4.007189 3.265640 2.021060 1.088643 4.234517 15 H 2.846724 2.741958 2.098327 1.093542 4.030101 16 H 3.315838 2.654181 2.082025 1.094287 3.466777 6 7 8 9 10 6 C 0.000000 7 C 1.391531 0.000000 8 C 2.403728 1.391329 0.000000 9 H 3.865582 3.396955 2.150481 0.000000 10 H 3.387961 2.149443 1.083848 2.468890 0.000000 11 H 2.151643 1.083123 2.150945 4.291127 2.479222 12 H 1.083766 2.149885 3.388084 4.949286 4.286705 13 H 2.161533 3.402771 3.862215 4.277401 4.945970 14 H 5.525960 5.997171 5.352413 3.827650 6.081082 15 H 5.049443 5.110501 4.167149 2.360049 4.686419 16 H 4.568412 4.980328 4.450061 3.381292 5.198541 11 12 13 14 15 11 H 0.000000 12 H 2.480674 0.000000 13 H 4.301255 2.488311 0.000000 14 H 7.069945 6.350593 4.214481 0.000000 15 H 6.126086 6.037120 4.453062 1.776183 0.000000 16 H 5.990618 5.375502 3.614627 1.784384 1.784554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9375752 1.5473393 1.2344518 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5240681638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.11D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.005547 -0.017022 0.002205 Rot= 0.999999 0.001334 0.000388 0.000866 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873023387 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000492083 0.001228383 -0.000140461 2 6 -0.000889181 -0.002291250 -0.000152250 3 8 0.000028111 0.001792878 0.000926204 4 6 -0.000150759 -0.000874492 -0.000568104 5 6 0.000287644 0.000001278 0.000060807 6 6 -0.000092592 0.000161454 -0.000072093 7 6 -0.000060861 0.000005243 0.000168628 8 6 0.000155873 -0.000032737 -0.000123365 9 1 0.000127749 -0.000016490 0.000023212 10 1 -0.000021007 0.000017886 0.000032305 11 1 0.000015658 -0.000044888 -0.000005978 12 1 0.000025525 -0.000033676 0.000008368 13 1 -0.000050160 -0.000010790 -0.000011826 14 1 0.000113082 0.000103889 -0.000005445 15 1 -0.000127786 -0.000011717 -0.000167364 16 1 0.000146621 0.000005028 0.000027360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291250 RMS 0.000527039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001653349 RMS 0.000286700 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 8 out of 43 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= -1.93D-04 DEPred=-1.72D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 6.0132D-01 4.7990D-01 Trust test= 1.13D+00 RLast= 1.60D-01 DXMaxT set to 4.80D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.01756 0.02146 0.02179 0.02199 Eigenvalues --- 0.02223 0.02237 0.02250 0.02384 0.02691 Eigenvalues --- 0.09827 0.10664 0.15077 0.15752 0.15876 Eigenvalues --- 0.16001 0.16075 0.16153 0.17885 0.18120 Eigenvalues --- 0.21408 0.21838 0.22650 0.25486 0.28641 Eigenvalues --- 0.33921 0.34093 0.35042 0.35338 0.35529 Eigenvalues --- 0.35626 0.35654 0.36000 0.38508 0.40659 Eigenvalues --- 0.42345 0.43609 0.46153 0.47354 0.48597 Eigenvalues --- 0.525991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.90936067D-06 EMin= 3.12025698D-03 Quartic linear search produced a step of 0.17163. Iteration 1 RMS(Cart)= 0.01181918 RMS(Int)= 0.00014854 Iteration 2 RMS(Cart)= 0.00015351 RMS(Int)= 0.00001705 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001705 Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63445 -0.00007 -0.00029 0.00016 -0.00012 2.63433 R2 2.62841 -0.00007 -0.00013 -0.00001 -0.00014 2.62826 R3 2.04634 0.00009 0.00007 0.00006 0.00014 2.04648 R4 2.60202 -0.00009 0.00070 -0.00016 0.00054 2.60256 R5 2.63151 -0.00018 -0.00035 -0.00022 -0.00056 2.63094 R6 2.69635 -0.00029 0.00029 -0.00081 -0.00051 2.69584 R7 2.05724 0.00005 -0.00006 0.00010 0.00004 2.05728 R8 2.06649 0.00012 -0.00023 0.00030 0.00007 2.06657 R9 2.06790 -0.00002 0.00000 0.00007 0.00008 2.06798 R10 2.62733 0.00006 0.00023 0.00002 0.00025 2.62758 R11 2.04657 -0.00002 0.00003 -0.00007 -0.00004 2.04653 R12 2.62961 0.00000 0.00003 -0.00011 -0.00008 2.62953 R13 2.04802 -0.00002 0.00000 -0.00007 -0.00006 2.04796 R14 2.62923 0.00017 0.00026 0.00010 0.00036 2.62959 R15 2.04681 -0.00002 0.00002 -0.00005 -0.00002 2.04678 R16 2.04818 -0.00003 0.00000 -0.00009 -0.00008 2.04809 A1 2.08892 -0.00011 -0.00021 -0.00020 -0.00040 2.08851 A2 2.09551 -0.00004 -0.00042 0.00005 -0.00037 2.09514 A3 2.09869 0.00015 0.00061 0.00016 0.00077 2.09945 A4 2.13104 -0.00047 -0.00160 -0.00003 -0.00170 2.12934 A5 2.09450 0.00029 0.00076 0.00032 0.00104 2.09555 A6 2.05526 0.00023 0.00152 -0.00047 0.00098 2.05624 A7 2.02998 -0.00051 -0.00149 -0.00047 -0.00196 2.02802 A8 1.85251 0.00024 0.00004 0.00106 0.00110 1.85361 A9 1.95554 -0.00026 -0.00004 -0.00071 -0.00076 1.95478 A10 1.93128 0.00018 -0.00040 0.00074 0.00034 1.93161 A11 1.90183 0.00005 0.00044 0.00011 0.00055 1.90238 A12 1.91385 -0.00015 0.00010 -0.00074 -0.00065 1.91320 A13 1.90778 -0.00004 -0.00012 -0.00043 -0.00055 1.90724 A14 2.09274 -0.00014 -0.00039 -0.00022 -0.00061 2.09213 A15 2.07262 0.00012 0.00025 0.00040 0.00064 2.07327 A16 2.11780 0.00002 0.00014 -0.00017 -0.00003 2.11777 A17 2.10096 -0.00004 -0.00015 0.00006 -0.00010 2.10087 A18 2.08667 0.00000 0.00016 -0.00014 0.00002 2.08669 A19 2.09555 0.00004 -0.00001 0.00008 0.00008 2.09562 A20 2.08538 0.00008 0.00031 0.00012 0.00042 2.08580 A21 2.09932 -0.00002 -0.00019 0.00004 -0.00014 2.09918 A22 2.09847 -0.00006 -0.00012 -0.00016 -0.00028 2.09820 A23 2.10373 -0.00007 -0.00023 -0.00008 -0.00032 2.10341 A24 2.08438 0.00006 0.00017 0.00022 0.00039 2.08477 A25 2.09500 0.00001 0.00007 -0.00014 -0.00007 2.09494 D1 3.08356 0.00034 0.00460 -0.00168 0.00289 3.08645 D2 0.01781 -0.00028 -0.00380 0.00124 -0.00257 0.01524 D3 -0.04586 0.00037 0.00593 -0.00203 0.00387 -0.04199 D4 -3.11161 -0.00025 -0.00248 0.00089 -0.00159 -3.11320 D5 -0.01285 0.00012 0.00163 0.00000 0.00162 -0.01123 D6 3.14157 0.00008 0.00135 -0.00044 0.00091 -3.14071 D7 3.11655 0.00009 0.00030 0.00035 0.00063 3.11718 D8 -0.01222 0.00005 0.00002 -0.00009 -0.00008 -0.01230 D9 1.04715 -0.00165 0.00000 0.00000 0.00000 1.04715 D10 -2.16866 -0.00104 0.00818 -0.00282 0.00535 -2.16332 D11 -0.00905 0.00026 0.00385 -0.00220 0.00166 -0.00740 D12 3.12505 0.00023 0.00287 -0.00122 0.00168 3.12672 D13 -3.07805 -0.00031 -0.00398 0.00057 -0.00346 -3.08151 D14 0.05605 -0.00034 -0.00496 0.00156 -0.00344 0.05261 D15 3.05963 0.00010 0.01301 0.01442 0.02744 3.08707 D16 -1.14956 0.00015 0.01355 0.01482 0.02837 -1.12119 D17 0.98440 0.00004 0.01309 0.01429 0.02738 1.01178 D18 -0.00481 -0.00007 -0.00171 0.00194 0.00022 -0.00459 D19 3.14067 -0.00008 -0.00130 0.00052 -0.00077 3.13989 D20 -3.13871 -0.00004 -0.00071 0.00092 0.00020 -3.13851 D21 0.00676 -0.00005 -0.00029 -0.00049 -0.00079 0.00597 D22 0.00978 -0.00009 -0.00048 -0.00071 -0.00118 0.00860 D23 -3.13710 -0.00002 0.00024 -0.00140 -0.00115 -3.13825 D24 -3.13571 -0.00008 -0.00090 0.00072 -0.00018 -3.13589 D25 0.00059 -0.00001 -0.00017 0.00002 -0.00015 0.00044 D26 -0.00091 0.00007 0.00052 -0.00027 0.00026 -0.00065 D27 3.12777 0.00011 0.00081 0.00018 0.00098 3.12875 D28 -3.13722 0.00000 -0.00021 0.00043 0.00023 -3.13699 D29 -0.00854 0.00004 0.00008 0.00087 0.00095 -0.00759 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.048711 0.001800 NO RMS Displacement 0.011823 0.001200 NO Predicted change in Energy=-7.069638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048782 -0.412848 -0.106064 2 6 0 0.032221 -0.323838 1.282756 3 8 0 1.194090 -0.607217 1.965750 4 6 0 2.328342 0.193691 1.638431 5 6 0 -1.102956 -0.020815 2.029663 6 6 0 -2.315758 0.201557 1.386996 7 6 0 -2.400805 0.128382 0.000040 8 6 0 -1.264016 -0.179610 -0.741026 9 1 0 0.828468 -0.674435 -0.684671 10 1 0 -1.323234 -0.250555 -1.820883 11 1 0 -3.345663 0.304933 -0.499160 12 1 0 -3.196556 0.435520 1.973455 13 1 0 -1.019535 0.029392 3.108255 14 1 0 3.128323 -0.126130 2.303966 15 1 0 2.647436 0.048183 0.602611 16 1 0 2.113719 1.253790 1.804812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394025 0.000000 3 O 2.423824 1.377216 0.000000 4 C 3.010294 2.380443 1.426576 0.000000 5 C 2.413773 1.392236 2.371576 3.460185 0.000000 6 C 2.783147 2.408301 3.648028 4.650908 1.390453 7 C 2.415822 2.787379 4.162738 5.005339 2.413719 8 C 1.390816 2.407639 3.681273 4.325067 2.779905 9 H 1.082951 2.151208 2.676365 2.898287 3.394883 10 H 2.142702 3.387508 4.561000 5.049576 3.863678 11 H 3.396934 3.870488 5.245680 6.064322 3.395702 12 H 3.866860 3.388022 4.512775 5.540327 2.143493 13 H 3.386707 2.136214 2.571133 3.660008 1.082978 14 H 3.998056 3.266160 2.021655 1.088665 4.241469 15 H 2.825661 2.727699 2.097596 1.093580 4.013313 16 H 3.332497 2.663472 2.082058 1.094329 3.467301 6 7 8 9 10 6 C 0.000000 7 C 1.391487 0.000000 8 C 2.404148 1.391519 0.000000 9 H 3.865919 3.397286 2.150934 0.000000 10 H 3.388215 2.149537 1.083804 2.469914 0.000000 11 H 2.151505 1.083110 2.150938 4.291497 2.479060 12 H 1.083733 2.149865 3.388436 4.949591 4.286844 13 H 2.161612 3.402750 3.862696 4.277473 4.946414 14 H 5.530482 5.995340 5.344855 3.810764 6.070109 15 H 5.027134 5.084708 4.142065 2.342629 4.661415 16 H 4.571874 4.990458 4.465984 3.401095 5.217410 11 12 13 14 15 11 H 0.000000 12 H 2.480546 0.000000 13 H 4.301190 2.488400 0.000000 14 H 7.067944 6.358364 4.227978 0.000000 15 H 6.098939 6.015105 4.441315 1.776583 0.000000 16 H 6.001122 5.375596 3.607686 1.784029 1.784273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9320199 1.5490614 1.2358120 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5780982285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.11D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.001257 -0.003427 0.000830 Rot= 1.000000 0.000583 0.000188 0.000144 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873030531 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000256454 0.001019389 -0.000160284 2 6 -0.000401569 -0.001810602 -0.000104467 3 8 -0.000104194 0.001591123 0.000880409 4 6 0.000069675 -0.000835195 -0.000615059 5 6 0.000095923 -0.000050620 0.000012944 6 6 -0.000059439 0.000004632 -0.000076650 7 6 -0.000044904 0.000014314 0.000096979 8 6 0.000098054 0.000003261 -0.000023334 9 1 0.000020400 -0.000010921 0.000008513 10 1 -0.000019128 0.000001367 0.000007774 11 1 0.000007882 -0.000013850 -0.000010788 12 1 0.000008375 -0.000006555 0.000007699 13 1 -0.000015103 -0.000005064 -0.000009035 14 1 0.000053813 0.000045652 0.000005590 15 1 -0.000003881 0.000018045 -0.000021579 16 1 0.000037641 0.000035024 0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810602 RMS 0.000433805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001414293 RMS 0.000221938 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 8 out of 43 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= -7.14D-06 DEPred=-7.07D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 8.0709D-01 1.4767D-01 Trust test= 1.01D+00 RLast= 4.92D-02 DXMaxT set to 4.80D-01 ITU= 1 1 0 Eigenvalues --- 0.00316 0.01755 0.02146 0.02177 0.02204 Eigenvalues --- 0.02226 0.02244 0.02250 0.02383 0.02811 Eigenvalues --- 0.09801 0.10654 0.14992 0.15740 0.15864 Eigenvalues --- 0.15996 0.16012 0.16076 0.17640 0.18018 Eigenvalues --- 0.21241 0.21828 0.22504 0.25270 0.29120 Eigenvalues --- 0.33926 0.34053 0.34967 0.35382 0.35530 Eigenvalues --- 0.35628 0.35654 0.35990 0.38389 0.40792 Eigenvalues --- 0.42277 0.43528 0.46116 0.47334 0.48548 Eigenvalues --- 0.524051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.35664459D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04339 -0.04339 Iteration 1 RMS(Cart)= 0.00069084 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63433 0.00004 -0.00001 0.00014 0.00013 2.63446 R2 2.62826 -0.00004 -0.00001 -0.00012 -0.00013 2.62814 R3 2.04648 0.00001 0.00001 0.00002 0.00003 2.04651 R4 2.60256 0.00000 0.00002 0.00002 0.00004 2.60260 R5 2.63094 -0.00005 -0.00002 -0.00013 -0.00015 2.63079 R6 2.69584 -0.00015 -0.00002 -0.00038 -0.00040 2.69544 R7 2.05728 0.00003 0.00000 0.00007 0.00007 2.05735 R8 2.06657 0.00002 0.00000 0.00006 0.00006 2.06663 R9 2.06798 0.00002 0.00000 0.00008 0.00008 2.06807 R10 2.62758 0.00005 0.00001 0.00014 0.00015 2.62772 R11 2.04653 -0.00001 0.00000 -0.00003 -0.00003 2.04650 R12 2.62953 -0.00004 0.00000 -0.00015 -0.00015 2.62938 R13 2.04796 0.00000 0.00000 0.00000 -0.00001 2.04795 R14 2.62959 0.00006 0.00002 0.00014 0.00016 2.62975 R15 2.04678 0.00000 0.00000 -0.00001 -0.00001 2.04678 R16 2.04809 -0.00001 0.00000 -0.00001 -0.00001 2.04808 A1 2.08851 -0.00002 -0.00002 -0.00004 -0.00006 2.08846 A2 2.09514 -0.00001 -0.00002 -0.00009 -0.00011 2.09503 A3 2.09945 0.00003 0.00003 0.00013 0.00016 2.09962 A4 2.12934 -0.00004 -0.00007 -0.00014 -0.00021 2.12913 A5 2.09555 0.00004 0.00005 0.00005 0.00010 2.09564 A6 2.05624 0.00003 0.00004 0.00004 0.00008 2.05632 A7 2.02802 0.00005 -0.00009 0.00029 0.00020 2.02822 A8 1.85361 0.00008 0.00005 0.00043 0.00048 1.85408 A9 1.95478 -0.00002 -0.00003 -0.00001 -0.00004 1.95475 A10 1.93161 0.00005 0.00001 0.00024 0.00026 1.93187 A11 1.90238 -0.00002 0.00002 -0.00005 -0.00003 1.90235 A12 1.91320 -0.00006 -0.00003 -0.00034 -0.00037 1.91284 A13 1.90724 -0.00003 -0.00002 -0.00027 -0.00029 1.90695 A14 2.09213 -0.00002 -0.00003 -0.00003 -0.00006 2.09207 A15 2.07327 0.00002 0.00003 0.00010 0.00013 2.07340 A16 2.11777 0.00000 0.00000 -0.00007 -0.00007 2.11769 A17 2.10087 -0.00001 0.00000 -0.00001 -0.00001 2.10086 A18 2.08669 -0.00001 0.00000 -0.00008 -0.00008 2.08662 A19 2.09562 0.00001 0.00000 0.00008 0.00009 2.09571 A20 2.08580 0.00001 0.00002 0.00003 0.00005 2.08585 A21 2.09918 0.00001 -0.00001 0.00010 0.00010 2.09928 A22 2.09820 -0.00002 -0.00001 -0.00014 -0.00015 2.09805 A23 2.10341 -0.00001 -0.00001 -0.00001 -0.00002 2.10339 A24 2.08477 0.00002 0.00002 0.00014 0.00015 2.08492 A25 2.09494 -0.00001 0.00000 -0.00013 -0.00013 2.09481 D1 3.08645 0.00023 0.00013 -0.00032 -0.00019 3.08625 D2 0.01524 -0.00020 -0.00011 0.00038 0.00027 0.01551 D3 -0.04199 0.00026 0.00017 -0.00020 -0.00003 -0.04202 D4 -3.11320 -0.00017 -0.00007 0.00050 0.00043 -3.11277 D5 -0.01123 0.00008 0.00007 -0.00034 -0.00027 -0.01150 D6 -3.14071 0.00006 0.00004 0.00009 0.00013 -3.14058 D7 3.11718 0.00005 0.00003 -0.00046 -0.00043 3.11674 D8 -0.01230 0.00003 0.00000 -0.00003 -0.00004 -0.01234 D9 1.04715 -0.00141 0.00000 0.00000 0.00000 1.04715 D10 -2.16332 -0.00100 0.00023 -0.00068 -0.00045 -2.16377 D11 -0.00740 0.00020 0.00007 -0.00021 -0.00014 -0.00754 D12 3.12672 0.00017 0.00007 -0.00029 -0.00022 3.12650 D13 -3.08151 -0.00021 -0.00015 0.00047 0.00032 -3.08119 D14 0.05261 -0.00024 -0.00015 0.00038 0.00023 0.05284 D15 3.08707 0.00000 0.00119 0.00029 0.00148 3.08854 D16 -1.12119 0.00002 0.00123 0.00048 0.00171 -1.11948 D17 1.01178 0.00000 0.00119 0.00031 0.00149 1.01327 D18 -0.00459 -0.00008 0.00001 0.00000 0.00001 -0.00458 D19 3.13989 -0.00005 -0.00003 -0.00003 -0.00006 3.13983 D20 -3.13851 -0.00005 0.00001 0.00008 0.00009 -3.13842 D21 0.00597 -0.00002 -0.00003 0.00006 0.00002 0.00599 D22 0.00860 -0.00004 -0.00005 0.00004 -0.00001 0.00859 D23 -3.13825 0.00001 -0.00005 -0.00016 -0.00021 -3.13846 D24 -3.13589 -0.00006 -0.00001 0.00007 0.00006 -3.13583 D25 0.00044 -0.00002 -0.00001 -0.00014 -0.00015 0.00030 D26 -0.00065 0.00004 0.00001 0.00013 0.00014 -0.00052 D27 3.12875 0.00006 0.00004 -0.00030 -0.00026 3.12849 D28 -3.13699 -0.00001 0.00001 0.00033 0.00034 -3.13665 D29 -0.00759 0.00001 0.00004 -0.00009 -0.00005 -0.00764 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002476 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-1.549294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048745 -0.412673 -0.106002 2 6 0 0.032113 -0.323346 1.282878 3 8 0 1.193999 -0.606836 1.965838 4 6 0 2.328374 0.193526 1.638525 5 6 0 -1.103077 -0.020509 2.029689 6 6 0 -2.315940 0.201575 1.386867 7 6 0 -2.400839 0.128252 -0.000012 8 6 0 -1.263889 -0.179591 -0.741047 9 1 0 0.828608 -0.674540 -0.684353 10 1 0 -1.323240 -0.250845 -1.820869 11 1 0 -3.345680 0.304356 -0.499394 12 1 0 -3.196798 0.435350 1.973304 13 1 0 -1.019848 0.029750 3.108277 14 1 0 3.129001 -0.127201 2.302911 15 1 0 2.646396 0.049031 0.602200 16 1 0 2.114859 1.253703 1.806122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394096 0.000000 3 O 2.423764 1.377237 0.000000 4 C 3.010240 2.380432 1.426365 0.000000 5 C 2.413832 1.392154 2.371585 3.460299 0.000000 6 C 2.783188 2.408258 3.648069 4.651134 1.390532 7 C 2.415819 2.787293 4.162665 5.005449 2.413711 8 C 1.390749 2.407604 3.681165 4.325035 2.779954 9 H 1.082964 2.151218 2.676118 2.898034 3.394876 10 H 2.142730 3.387548 4.560962 5.049669 3.863719 11 H 3.396862 3.870399 5.245601 6.064476 3.395743 12 H 3.866897 3.387945 4.512794 5.540585 2.143515 13 H 3.386794 2.136207 2.571289 3.660271 1.082962 14 H 3.997803 3.266444 2.021856 1.088705 4.242230 15 H 2.824624 2.726987 2.097409 1.093612 4.012618 16 H 3.333798 2.664338 2.082089 1.094373 3.468243 6 7 8 9 10 6 C 0.000000 7 C 1.391408 0.000000 8 C 2.404187 1.391602 0.000000 9 H 3.865968 3.397370 2.150984 0.000000 10 H 3.388172 2.149525 1.083797 2.470148 0.000000 11 H 2.151490 1.083107 2.150920 4.291518 2.478873 12 H 1.083729 2.149845 3.388508 4.949635 4.286821 13 H 2.161627 3.402690 3.862729 4.277483 4.946439 14 H 5.531240 5.995652 5.344708 3.809874 6.069868 15 H 5.026305 5.083651 4.140882 2.341608 4.660385 16 H 4.573262 4.992022 4.467475 3.402210 5.219123 11 12 13 14 15 11 H 0.000000 12 H 2.480637 0.000000 13 H 4.301185 2.488330 0.000000 14 H 7.068285 6.359311 4.229208 0.000000 15 H 6.097842 6.014323 4.440961 1.776621 0.000000 16 H 6.002845 5.376927 3.608331 1.783866 1.784151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9323767 1.5490486 1.2357614 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5796007570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.11D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000011 0.000102 0.000042 Rot= 1.000000 0.000029 0.000014 -0.000002 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) = -346.873030731 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000274811 0.001030891 -0.000112327 2 6 -0.000341154 -0.001852439 -0.000156392 3 8 -0.000161685 0.001542837 0.000946123 4 6 0.000168654 -0.000726668 -0.000682612 5 6 0.000032812 -0.000024618 -0.000003445 6 6 -0.000018530 0.000000497 -0.000022785 7 6 -0.000017115 0.000004277 0.000030975 8 6 0.000032173 -0.000008758 -0.000006166 9 1 0.000006661 0.000001521 0.000004061 10 1 -0.000006431 0.000004439 0.000002364 11 1 0.000002684 -0.000003127 -0.000003652 12 1 0.000003426 -0.000006321 0.000003279 13 1 -0.000005873 -0.000004161 -0.000000464 14 1 0.000012296 0.000011241 0.000000072 15 1 0.000008544 0.000012836 -0.000002295 16 1 0.000008728 0.000017553 0.000003264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852439 RMS 0.000434298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412462 RMS 0.000219944 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 8 out of 43 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= -2.00D-07 DEPred=-1.55D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.12D-03 DXMaxT set to 4.80D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00319 0.01760 0.02146 0.02184 0.02204 Eigenvalues --- 0.02227 0.02248 0.02285 0.02359 0.02690 Eigenvalues --- 0.09878 0.10582 0.12907 0.15270 0.15758 Eigenvalues --- 0.15926 0.16002 0.16078 0.17910 0.18364 Eigenvalues --- 0.21302 0.21839 0.22523 0.24877 0.28526 Eigenvalues --- 0.33037 0.34055 0.34462 0.35258 0.35524 Eigenvalues --- 0.35628 0.35660 0.36030 0.36676 0.40652 Eigenvalues --- 0.42011 0.43469 0.45998 0.47343 0.48497 Eigenvalues --- 0.520951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.28723282D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45428 -0.46962 0.01534 Iteration 1 RMS(Cart)= 0.00023215 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63446 0.00001 0.00006 0.00001 0.00007 2.63453 R2 2.62814 -0.00002 -0.00006 -0.00001 -0.00007 2.62807 R3 2.04651 0.00000 0.00001 0.00000 0.00001 2.04651 R4 2.60260 -0.00001 0.00001 -0.00003 -0.00002 2.60259 R5 2.63079 -0.00002 -0.00006 -0.00002 -0.00008 2.63071 R6 2.69544 -0.00008 -0.00017 -0.00013 -0.00030 2.69514 R7 2.05735 0.00001 0.00003 0.00000 0.00003 2.05739 R8 2.06663 0.00000 0.00003 0.00000 0.00003 2.06665 R9 2.06807 0.00001 0.00004 0.00003 0.00006 2.06813 R10 2.62772 0.00002 0.00006 0.00001 0.00007 2.62780 R11 2.04650 0.00000 -0.00001 0.00001 -0.00001 2.04649 R12 2.62938 -0.00001 -0.00007 -0.00001 -0.00008 2.62930 R13 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R14 2.62975 0.00002 0.00007 0.00001 0.00008 2.62982 R15 2.04678 0.00000 0.00000 0.00000 0.00000 2.04677 R16 2.04808 0.00000 0.00000 0.00000 -0.00001 2.04807 A1 2.08846 -0.00001 -0.00002 0.00002 0.00000 2.08846 A2 2.09503 0.00000 -0.00004 -0.00004 -0.00008 2.09495 A3 2.09962 0.00001 0.00006 0.00002 0.00008 2.09970 A4 2.12913 0.00000 -0.00007 0.00002 -0.00005 2.12909 A5 2.09564 0.00002 0.00003 -0.00002 0.00001 2.09565 A6 2.05632 0.00001 0.00002 0.00000 0.00002 2.05635 A7 2.02822 0.00002 0.00012 0.00002 0.00014 2.02837 A8 1.85408 0.00001 0.00020 -0.00006 0.00014 1.85422 A9 1.95475 0.00001 -0.00001 0.00013 0.00012 1.95487 A10 1.93187 0.00001 0.00011 0.00002 0.00013 1.93200 A11 1.90235 -0.00001 -0.00002 -0.00007 -0.00009 1.90226 A12 1.91284 -0.00002 -0.00016 -0.00002 -0.00018 1.91266 A13 1.90695 -0.00001 -0.00012 -0.00001 -0.00013 1.90682 A14 2.09207 -0.00001 -0.00002 0.00002 0.00000 2.09207 A15 2.07340 0.00001 0.00005 0.00002 0.00007 2.07346 A16 2.11769 0.00000 -0.00003 -0.00003 -0.00006 2.11763 A17 2.10086 0.00000 0.00000 0.00000 0.00000 2.10085 A18 2.08662 0.00000 -0.00003 -0.00001 -0.00004 2.08657 A19 2.09571 0.00000 0.00004 0.00001 0.00005 2.09576 A20 2.08585 0.00001 0.00002 -0.00001 0.00001 2.08585 A21 2.09928 0.00000 0.00005 0.00002 0.00007 2.09935 A22 2.09805 -0.00001 -0.00006 -0.00001 -0.00007 2.09797 A23 2.10339 0.00000 -0.00001 0.00000 -0.00001 2.10338 A24 2.08492 0.00001 0.00006 0.00002 0.00008 2.08500 A25 2.09481 0.00000 -0.00006 -0.00001 -0.00007 2.09473 D1 3.08625 0.00023 -0.00013 -0.00011 -0.00024 3.08602 D2 0.01551 -0.00020 0.00016 -0.00010 0.00006 0.01557 D3 -0.04202 0.00026 -0.00007 -0.00006 -0.00013 -0.04215 D4 -3.11277 -0.00017 0.00022 -0.00005 0.00017 -3.11260 D5 -0.01150 0.00008 -0.00015 0.00020 0.00005 -0.01144 D6 -3.14058 0.00006 0.00004 0.00000 0.00005 -3.14053 D7 3.11674 0.00006 -0.00021 0.00015 -0.00006 3.11669 D8 -0.01234 0.00003 -0.00002 -0.00004 -0.00006 -0.01240 D9 1.04715 -0.00141 0.00000 0.00000 0.00000 1.04714 D10 -2.16377 -0.00098 -0.00029 0.00000 -0.00029 -2.16406 D11 -0.00754 0.00020 -0.00009 -0.00008 -0.00017 -0.00770 D12 3.12650 0.00017 -0.00013 0.00004 -0.00008 3.12642 D13 -3.08119 -0.00022 0.00020 -0.00008 0.00012 -3.08107 D14 0.05284 -0.00025 0.00016 0.00005 0.00020 0.05305 D15 3.08854 0.00000 0.00025 0.00012 0.00036 3.08891 D16 -1.11948 0.00000 0.00034 0.00007 0.00041 -1.11906 D17 1.01327 0.00000 0.00026 0.00017 0.00043 1.01370 D18 -0.00458 -0.00008 0.00000 0.00016 0.00016 -0.00441 D19 3.13983 -0.00005 -0.00002 0.00009 0.00008 3.13991 D20 -3.13842 -0.00005 0.00004 0.00004 0.00008 -3.13834 D21 0.00599 -0.00002 0.00002 -0.00003 -0.00001 0.00599 D22 0.00859 -0.00004 0.00002 -0.00007 -0.00006 0.00854 D23 -3.13846 0.00001 -0.00008 -0.00001 -0.00009 -3.13855 D24 -3.13583 -0.00007 0.00003 0.00000 0.00003 -3.13580 D25 0.00030 -0.00001 -0.00006 0.00006 0.00000 0.00029 D26 -0.00052 0.00004 0.00006 -0.00011 -0.00005 -0.00057 D27 3.12849 0.00007 -0.00013 0.00008 -0.00005 3.12844 D28 -3.13665 -0.00001 0.00015 -0.00017 -0.00002 -3.13667 D29 -0.00764 0.00001 -0.00004 0.00002 -0.00002 -0.00766 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-2.956828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,9) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3772 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3922 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4264 -DE/DX = -0.0001 ! ! R7 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0936 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0944 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3905 -DE/DX = 0.0 ! ! R11 R(5,13) 1.083 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3914 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3916 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6598 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.0365 -DE/DX = 0.0 ! ! A3 A(8,1,9) 120.2992 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9904 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0715 -DE/DX = 0.0 ! ! A6 A(3,2,5) 117.8187 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.2086 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.2311 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.9986 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.6881 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.9965 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5975 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.26 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.8668 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.7968 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3349 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.3701 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.5542 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0754 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.5102 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.2798 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.2093 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.5153 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.4573 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0235 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.8293 -DE/DX = 0.0002 ! ! D2 D(8,1,2,5) 0.8886 -DE/DX = -0.0002 ! ! D3 D(9,1,2,3) -2.4076 -DE/DX = 0.0003 ! ! D4 D(9,1,2,5) -178.3483 -DE/DX = -0.0002 ! ! D5 D(2,1,8,7) -0.6586 -DE/DX = 0.0001 ! ! D6 D(2,1,8,10) -179.9418 -DE/DX = 0.0001 ! ! D7 D(9,1,8,7) 178.5762 -DE/DX = 0.0001 ! ! D8 D(9,1,8,10) -0.707 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 59.997 -DE/DX = -0.0014 ! ! D10 D(5,2,3,4) -123.9748 -DE/DX = -0.001 ! ! D11 D(1,2,5,6) -0.4317 -DE/DX = 0.0002 ! ! D12 D(1,2,5,13) 179.1353 -DE/DX = 0.0002 ! ! D13 D(3,2,5,6) -176.5393 -DE/DX = -0.0002 ! ! D14 D(3,2,5,13) 3.0277 -DE/DX = -0.0002 ! ! D15 D(2,3,4,14) 176.9604 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -64.1414 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 58.0562 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.2624 -DE/DX = -0.0001 ! ! D19 D(2,5,6,12) 179.8992 -DE/DX = -0.0001 ! ! D20 D(13,5,6,7) -179.8182 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.3434 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4924 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.8206 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.67 -DE/DX = -0.0001 ! ! D25 D(12,6,7,11) 0.017 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.0296 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 179.2495 -DE/DX = 0.0001 ! ! D28 D(11,7,8,1) -179.7168 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.4377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03674664 RMS(Int)= 0.01146445 Iteration 2 RMS(Cart)= 0.00111215 RMS(Int)= 0.01143491 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.01143491 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01143491 Iteration 1 RMS(Cart)= 0.01517463 RMS(Int)= 0.00467721 Iteration 2 RMS(Cart)= 0.00623139 RMS(Int)= 0.00521121 Iteration 3 RMS(Cart)= 0.00255068 RMS(Int)= 0.00568877 Iteration 4 RMS(Cart)= 0.00104303 RMS(Int)= 0.00591598 Iteration 5 RMS(Cart)= 0.00042637 RMS(Int)= 0.00601344 Iteration 6 RMS(Cart)= 0.00017427 RMS(Int)= 0.00605400 Iteration 7 RMS(Cart)= 0.00007122 RMS(Int)= 0.00607069 Iteration 8 RMS(Cart)= 0.00002911 RMS(Int)= 0.00607753 Iteration 9 RMS(Cart)= 0.00001190 RMS(Int)= 0.00608033 Iteration 10 RMS(Cart)= 0.00000486 RMS(Int)= 0.00608147 Iteration 11 RMS(Cart)= 0.00000199 RMS(Int)= 0.00608194 Iteration 12 RMS(Cart)= 0.00000081 RMS(Int)= 0.00608213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066462 -0.449588 -0.141347 2 6 0 0.048109 -0.328097 1.243279 3 8 0 1.209949 -0.647702 1.910248 4 6 0 2.325411 0.210996 1.679252 5 6 0 -1.072205 -0.007987 2.005985 6 6 0 -2.293722 0.223808 1.383195 7 6 0 -2.406404 0.133307 -0.000207 8 6 0 -1.289626 -0.206704 -0.756988 9 1 0 0.792995 -0.741883 -0.731953 10 1 0 -1.371893 -0.298297 -1.833796 11 1 0 -3.358089 0.315646 -0.484138 12 1 0 -3.160150 0.476215 1.983282 13 1 0 -0.969903 0.050890 3.082506 14 1 0 3.127497 -0.153562 2.318973 15 1 0 2.658350 0.179366 0.637585 16 1 0 2.081436 1.243591 1.949057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394659 0.000000 3 O 2.424358 1.377268 0.000000 4 C 3.077662 2.380504 1.426526 0.000000 5 C 2.411963 1.392586 2.372052 3.420308 0.000000 6 C 2.781794 2.410051 3.648701 4.628628 1.390575 7 C 2.415578 2.789944 4.163871 5.021622 2.413473 8 C 1.390733 2.409427 3.681915 4.379296 2.778629 9 H 1.083013 2.151189 2.676555 3.011675 3.393211 10 H 2.142761 3.389054 4.561343 5.125519 3.862384 11 H 3.396748 3.873055 5.246722 6.082218 3.395690 12 H 3.865497 3.389314 4.512903 5.500378 2.143474 13 H 3.385248 2.136056 2.571765 3.585226 1.082973 14 H 4.042545 3.266528 2.021935 1.088800 4.213864 15 H 2.902914 2.727222 2.097994 1.094038 3.978022 16 H 3.442398 2.665097 2.082783 1.094792 3.393397 6 7 8 9 10 6 C 0.000000 7 C 1.390931 0.000000 8 C 2.402900 1.391228 0.000000 9 H 3.864483 3.396699 2.150431 0.000000 10 H 3.386944 2.149080 1.083823 2.469325 0.000000 11 H 2.151335 1.083116 2.150775 4.290836 2.478604 12 H 1.083749 2.149407 3.387376 4.948093 4.285770 13 H 2.161031 3.401976 3.861384 4.276259 4.945053 14 H 5.514317 6.007074 5.382874 3.886408 6.124618 15 H 5.008085 5.104961 4.204806 2.490759 4.751709 16 H 4.527931 5.017277 4.559616 3.576311 5.349101 11 12 13 14 15 11 H 0.000000 12 H 2.480549 0.000000 13 H 4.300520 2.487243 0.000000 14 H 7.080989 6.328018 4.172944 0.000000 15 H 6.121631 5.979462 4.377026 1.777078 0.000000 16 H 6.030750 5.297571 3.466685 1.784129 1.784759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9395581 1.5382754 1.2354067 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3323007402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.15D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.002026 -0.014827 -0.027271 Rot= 0.999998 0.000515 -0.001376 0.001416 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872582330 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.001747182 0.002208014 0.000105728 2 6 -0.003884470 -0.005434052 0.000370160 3 8 0.001293099 0.001698331 0.000185876 4 6 0.000065209 -0.000135660 -0.000587968 5 6 0.000649121 0.001641410 -0.000247294 6 6 -0.000290926 0.000430375 0.000323267 7 6 -0.000012773 -0.000167859 0.000131894 8 6 0.000280627 0.000103799 -0.000295463 9 1 0.000500267 -0.000033312 0.000190693 10 1 0.000039196 -0.000053072 0.000024612 11 1 -0.000011805 -0.000011071 0.000008390 12 1 -0.000032082 -0.000090436 0.000014098 13 1 -0.000076031 -0.000091031 0.000066248 14 1 0.000051070 0.000109924 0.000006540 15 1 -0.000480759 -0.000047979 -0.000265369 16 1 0.000163074 -0.000127381 -0.000031412 ------------------------------------------------------------------- Cartesian Forces: Max 0.005434052 RMS 0.001137527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002741440 RMS 0.000685324 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 9 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00319 0.01760 0.02146 0.02184 0.02204 Eigenvalues --- 0.02227 0.02249 0.02285 0.02359 0.02690 Eigenvalues --- 0.09877 0.10582 0.12907 0.15269 0.15758 Eigenvalues --- 0.15925 0.16002 0.16078 0.17908 0.18361 Eigenvalues --- 0.21284 0.21838 0.22505 0.24822 0.28510 Eigenvalues --- 0.33034 0.34054 0.34462 0.35257 0.35524 Eigenvalues --- 0.35628 0.35660 0.36029 0.36674 0.40649 Eigenvalues --- 0.42008 0.43456 0.45995 0.47342 0.48494 Eigenvalues --- 0.520901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10605501D-04 EMin= 3.18660863D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03347285 RMS(Int)= 0.00086282 Iteration 2 RMS(Cart)= 0.00100961 RMS(Int)= 0.00010422 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00010422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010422 Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000495 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63552 -0.00097 0.00000 -0.00161 -0.00158 2.63395 R2 2.62810 -0.00011 0.00000 -0.00081 -0.00081 2.62730 R3 2.04660 0.00030 0.00000 0.00049 0.00049 2.04709 R4 2.60266 0.00023 0.00000 0.00314 0.00314 2.60579 R5 2.63161 -0.00019 0.00000 -0.00233 -0.00230 2.62931 R6 2.69574 -0.00013 0.00000 0.00000 0.00000 2.69574 R7 2.05753 0.00000 0.00000 -0.00008 -0.00008 2.05745 R8 2.06743 0.00011 0.00000 -0.00038 -0.00038 2.06705 R9 2.06886 -0.00016 0.00000 -0.00009 -0.00009 2.06877 R10 2.62781 0.00008 0.00000 0.00137 0.00138 2.62918 R11 2.04652 0.00005 0.00000 0.00013 0.00013 2.04665 R12 2.62848 0.00040 0.00000 0.00007 0.00004 2.62852 R13 2.04799 0.00001 0.00000 -0.00009 -0.00009 2.04790 R14 2.62904 0.00057 0.00000 0.00182 0.00178 2.63082 R15 2.04679 0.00000 0.00000 0.00005 0.00005 2.04684 R16 2.04813 -0.00002 0.00000 -0.00015 -0.00015 2.04798 A1 2.09039 -0.00036 0.00000 -0.00163 -0.00159 2.08880 A2 2.09408 -0.00027 0.00000 -0.00333 -0.00336 2.09072 A3 2.09866 0.00063 0.00000 0.00490 0.00487 2.10353 A4 2.12924 -0.00274 0.00000 -0.01073 -0.01115 2.11809 A5 2.09172 0.00110 0.00000 0.00531 0.00505 2.09678 A6 2.05642 0.00183 0.00000 0.01037 0.00999 2.06642 A7 2.02810 -0.00218 0.00000 -0.00926 -0.00926 2.01884 A8 1.85391 0.00034 0.00000 0.00188 0.00188 1.85579 A9 1.95491 -0.00076 0.00000 -0.00306 -0.00307 1.95184 A10 1.93220 0.00022 0.00000 -0.00014 -0.00014 1.93206 A11 1.90240 0.00030 0.00000 0.00271 0.00271 1.90511 A12 1.91258 -0.00009 0.00000 -0.00014 -0.00014 1.91244 A13 1.90682 0.00000 0.00000 -0.00107 -0.00108 1.90574 A14 2.09406 -0.00044 0.00000 -0.00268 -0.00263 2.09143 A15 2.07251 0.00028 0.00000 0.00220 0.00217 2.07468 A16 2.11661 0.00016 0.00000 0.00046 0.00043 2.11704 A17 2.10106 -0.00035 0.00000 -0.00094 -0.00095 2.10011 A18 2.08646 0.00017 0.00000 0.00060 0.00060 2.08706 A19 2.09567 0.00018 0.00000 0.00034 0.00035 2.09602 A20 2.08506 0.00028 0.00000 0.00214 0.00209 2.08715 A21 2.09972 -0.00015 0.00000 -0.00090 -0.00088 2.09884 A22 2.09835 -0.00012 0.00000 -0.00119 -0.00117 2.09718 A23 2.10353 -0.00021 0.00000 -0.00149 -0.00151 2.10203 A24 2.08496 0.00005 0.00000 0.00148 0.00149 2.08645 A25 2.09459 0.00016 0.00000 0.00005 0.00005 2.09464 D1 3.06076 0.00113 0.00000 0.02734 0.02710 3.08785 D2 0.03716 -0.00086 0.00000 -0.02363 -0.02365 0.01351 D3 -0.07013 0.00119 0.00000 0.03398 0.03377 -0.03637 D4 -3.09373 -0.00080 0.00000 -0.01699 -0.01698 -3.11071 D5 -0.02020 0.00036 0.00000 0.01134 0.01127 -0.00893 D6 3.13687 0.00027 0.00000 0.00831 0.00829 -3.13802 D7 3.11066 0.00030 0.00000 0.00463 0.00450 3.11516 D8 -0.01545 0.00020 0.00000 0.00159 0.00152 -0.01393 D9 1.19674 -0.00214 0.00000 0.00000 0.00000 1.19674 D10 -2.06057 -0.00022 0.00000 0.04970 0.04961 -2.01096 D11 -0.02918 0.00082 0.00000 0.02183 0.02189 -0.00729 D12 3.10804 0.00063 0.00000 0.01705 0.01716 3.12520 D13 -3.05764 -0.00079 0.00000 -0.02564 -0.02596 -3.08360 D14 0.07958 -0.00098 0.00000 -0.03043 -0.03069 0.04888 D15 3.08890 0.00022 0.00000 0.04821 0.04821 3.13710 D16 -1.11908 0.00037 0.00000 0.05097 0.05096 -1.06812 D17 1.01385 0.00000 0.00000 0.04733 0.04734 1.06119 D18 0.00405 -0.00027 0.00000 -0.00761 -0.00764 -0.00359 D19 -3.13746 -0.00029 0.00000 -0.00726 -0.00725 3.13848 D20 -3.13305 -0.00007 0.00000 -0.00271 -0.00280 -3.13585 D21 0.00863 -0.00010 0.00000 -0.00236 -0.00241 0.00622 D22 0.01297 -0.00027 0.00000 -0.00486 -0.00482 0.00815 D23 -3.13989 -0.00002 0.00000 -0.00055 -0.00053 -3.14042 D24 -3.12871 -0.00024 0.00000 -0.00521 -0.00522 -3.13393 D25 0.00161 0.00001 0.00000 -0.00090 -0.00093 0.00069 D26 -0.00486 0.00022 0.00000 0.00299 0.00300 -0.00186 D27 3.12117 0.00031 0.00000 0.00605 0.00600 3.12717 D28 -3.13518 -0.00003 0.00000 -0.00133 -0.00130 -3.13648 D29 -0.00916 0.00006 0.00000 0.00174 0.00171 -0.00745 Item Value Threshold Converged? Maximum Force 0.002739 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.123293 0.001800 NO RMS Displacement 0.033632 0.001200 NO Predicted change in Energy=-1.578328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061218 -0.472110 -0.134673 2 6 0 0.043763 -0.361960 1.250820 3 8 0 1.216360 -0.668933 1.908257 4 6 0 2.306833 0.220650 1.674837 5 6 0 -1.068608 -0.012589 2.010085 6 6 0 -2.285081 0.235336 1.382032 7 6 0 -2.393585 0.139821 -0.001388 8 6 0 -1.278511 -0.215480 -0.755388 9 1 0 0.801074 -0.772413 -0.717558 10 1 0 -1.358526 -0.305027 -1.832460 11 1 0 -3.340934 0.334147 -0.489206 12 1 0 -3.149580 0.504326 1.977596 13 1 0 -0.967666 0.052111 3.086471 14 1 0 3.141373 -0.157080 2.263270 15 1 0 2.593541 0.244610 0.619516 16 1 0 2.056059 1.234590 2.002721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393824 0.000000 3 O 2.417542 1.378927 0.000000 4 C 3.059724 2.375018 1.426526 0.000000 5 C 2.413708 1.391371 2.379546 3.400059 0.000000 6 C 2.783242 2.407798 3.654408 4.601263 1.391302 7 C 2.414986 2.785763 4.163235 4.991012 2.413466 8 C 1.390305 2.407226 3.677636 4.353263 2.780839 9 H 1.083275 2.148605 2.660465 2.996170 3.393093 10 H 2.143223 3.387665 4.555813 5.100228 3.864548 11 H 3.395921 3.868905 5.246229 6.049234 3.395607 12 H 3.866922 3.387638 4.521369 5.472164 2.144458 13 H 3.387068 2.136366 2.584195 3.569799 1.083043 14 H 4.013224 3.265305 2.023290 1.088756 4.220062 15 H 2.851357 2.695893 2.095720 1.093836 3.925707 16 H 3.458922 2.676502 2.082647 1.094747 3.364380 6 7 8 9 10 6 C 0.000000 7 C 1.390952 0.000000 8 C 2.405198 1.392172 0.000000 9 H 3.866288 3.398664 2.153202 0.000000 10 H 3.388724 2.149898 1.083746 2.474941 0.000000 11 H 2.150842 1.083143 2.150937 4.293349 2.478470 12 H 1.083703 2.149597 3.389427 4.949907 4.287126 13 H 2.162005 3.402325 3.863691 4.275385 4.947343 14 H 5.511530 5.987703 5.352670 3.839396 6.086541 15 H 4.937860 5.026721 4.134590 2.456632 4.683281 16 H 4.497695 5.001430 4.563904 3.605962 5.360823 11 12 13 14 15 11 H 0.000000 12 H 2.480058 0.000000 13 H 4.300862 2.488946 0.000000 14 H 7.059584 6.332074 4.195906 0.000000 15 H 6.037820 5.907222 4.336487 1.778595 0.000000 16 H 6.012323 5.256671 3.422818 1.783967 1.783873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9008770 1.5477848 1.2441074 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5948288320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.15D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.005763 -0.015316 0.001701 Rot= 0.999999 0.000674 0.000243 0.000981 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872751781 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000379103 0.000539492 0.000013265 2 6 -0.000344821 -0.001211647 -0.000151891 3 8 -0.000154714 0.000656303 0.000519310 4 6 0.000112691 -0.000262579 -0.000346422 5 6 -0.000066333 0.000171762 0.000070869 6 6 0.000094232 -0.000007472 0.000142790 7 6 0.000092311 -0.000055983 -0.000161262 8 6 -0.000155850 0.000130995 -0.000000366 9 1 0.000103032 0.000036733 0.000042718 10 1 0.000011381 0.000004418 -0.000017887 11 1 -0.000018250 -0.000006051 0.000009191 12 1 -0.000016343 -0.000002079 -0.000003487 13 1 -0.000027367 -0.000032176 0.000012386 14 1 0.000049794 0.000044242 0.000014813 15 1 -0.000124699 -0.000031982 -0.000127220 16 1 0.000065835 0.000026023 -0.000016806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211647 RMS 0.000257310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963402 RMS 0.000183130 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 9 out of 43 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=-1.58D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.0709D-01 3.7496D-01 Trust test= 1.07D+00 RLast= 1.25D-01 DXMaxT set to 4.80D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00317 0.01763 0.02151 0.02183 0.02203 Eigenvalues --- 0.02229 0.02249 0.02288 0.02352 0.02622 Eigenvalues --- 0.09869 0.10579 0.12890 0.15265 0.15715 Eigenvalues --- 0.15913 0.16002 0.16078 0.17887 0.18296 Eigenvalues --- 0.21207 0.21840 0.22547 0.24889 0.27682 Eigenvalues --- 0.33037 0.34048 0.34465 0.35229 0.35524 Eigenvalues --- 0.35627 0.35659 0.35993 0.36680 0.40561 Eigenvalues --- 0.41987 0.43343 0.45995 0.47324 0.48445 Eigenvalues --- 0.520691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.95519680D-06 EMin= 3.17369170D-03 Quartic linear search produced a step of 0.10205. Iteration 1 RMS(Cart)= 0.00473979 RMS(Int)= 0.00002198 Iteration 2 RMS(Cart)= 0.00002056 RMS(Int)= 0.00001133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001133 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 -0.00013 -0.00016 -0.00008 -0.00023 2.63371 R2 2.62730 0.00009 -0.00008 0.00028 0.00019 2.62749 R3 2.04709 0.00005 0.00005 0.00004 0.00009 2.04718 R4 2.60579 -0.00012 0.00032 -0.00031 0.00001 2.60580 R5 2.62931 0.00007 -0.00023 0.00029 0.00006 2.62938 R6 2.69574 0.00002 0.00000 0.00020 0.00019 2.69594 R7 2.05745 0.00003 -0.00001 0.00005 0.00004 2.05749 R8 2.06705 0.00009 -0.00004 0.00017 0.00013 2.06718 R9 2.06877 0.00000 -0.00001 0.00005 0.00004 2.06882 R10 2.62918 -0.00007 0.00014 -0.00025 -0.00011 2.62907 R11 2.04665 0.00001 0.00001 0.00001 0.00003 2.04668 R12 2.62852 0.00016 0.00000 0.00034 0.00034 2.62886 R13 2.04790 0.00001 -0.00001 0.00002 0.00001 2.04791 R14 2.63082 -0.00006 0.00018 -0.00034 -0.00017 2.63066 R15 2.04684 0.00001 0.00001 0.00002 0.00003 2.04687 R16 2.04798 0.00002 -0.00001 0.00004 0.00003 2.04801 A1 2.08880 -0.00005 -0.00016 0.00007 -0.00008 2.08872 A2 2.09072 -0.00007 -0.00034 -0.00035 -0.00070 2.09002 A3 2.10353 0.00012 0.00050 0.00031 0.00080 2.10433 A4 2.11809 -0.00037 -0.00114 -0.00031 -0.00149 2.11660 A5 2.09678 0.00016 0.00052 0.00006 0.00055 2.09732 A6 2.06642 0.00023 0.00102 0.00017 0.00115 2.06757 A7 2.01884 -0.00054 -0.00094 -0.00113 -0.00207 2.01677 A8 1.85579 0.00013 0.00019 0.00069 0.00088 1.85667 A9 1.95184 -0.00026 -0.00031 -0.00108 -0.00139 1.95045 A10 1.93206 0.00013 -0.00001 0.00050 0.00049 1.93255 A11 1.90511 0.00007 0.00028 0.00032 0.00059 1.90570 A12 1.91244 -0.00005 -0.00001 -0.00013 -0.00014 1.91230 A13 1.90574 -0.00001 -0.00011 -0.00027 -0.00038 1.90536 A14 2.09143 -0.00012 -0.00027 -0.00025 -0.00051 2.09092 A15 2.07468 0.00008 0.00022 0.00024 0.00045 2.07513 A16 2.11704 0.00004 0.00004 0.00000 0.00005 2.11709 A17 2.10011 0.00001 -0.00010 0.00021 0.00011 2.10022 A18 2.08706 0.00001 0.00006 0.00002 0.00008 2.08714 A19 2.09602 -0.00002 0.00004 -0.00022 -0.00019 2.09583 A20 2.08715 0.00004 0.00021 0.00001 0.00021 2.08736 A21 2.09884 -0.00004 -0.00009 -0.00013 -0.00022 2.09861 A22 2.09718 -0.00001 -0.00012 0.00013 0.00001 2.09719 A23 2.10203 -0.00004 -0.00015 -0.00012 -0.00027 2.10175 A24 2.08645 0.00001 0.00015 -0.00003 0.00012 2.08657 A25 2.09464 0.00003 0.00001 0.00015 0.00015 2.09480 D1 3.08785 0.00022 0.00277 0.00033 0.00306 3.09092 D2 0.01351 -0.00015 -0.00241 0.00177 -0.00065 0.01286 D3 -0.03637 0.00020 0.00345 -0.00199 0.00143 -0.03494 D4 -3.11071 -0.00017 -0.00173 -0.00056 -0.00229 -3.11300 D5 -0.00893 0.00004 0.00115 -0.00171 -0.00057 -0.00950 D6 -3.13802 0.00003 0.00085 -0.00119 -0.00034 -3.13836 D7 3.11516 0.00006 0.00046 0.00062 0.00107 3.11623 D8 -0.01393 0.00005 0.00016 0.00115 0.00129 -0.01263 D9 1.19674 -0.00096 0.00000 0.00000 0.00000 1.19674 D10 -2.01096 -0.00060 0.00506 -0.00142 0.00363 -2.00733 D11 -0.00729 0.00016 0.00223 -0.00069 0.00155 -0.00573 D12 3.12520 0.00012 0.00175 -0.00133 0.00044 3.12564 D13 -3.08360 -0.00017 -0.00265 0.00073 -0.00196 -3.08556 D14 0.04888 -0.00022 -0.00313 0.00009 -0.00307 0.04581 D15 3.13710 0.00005 0.00492 0.00352 0.00844 -3.13764 D16 -1.06812 0.00008 0.00520 0.00373 0.00893 -1.05919 D17 1.06119 -0.00003 0.00483 0.00299 0.00782 1.06901 D18 -0.00359 -0.00007 -0.00078 -0.00046 -0.00124 -0.00483 D19 3.13848 -0.00005 -0.00074 0.00006 -0.00068 3.13781 D20 -3.13585 -0.00003 -0.00029 0.00020 -0.00010 -3.13595 D21 0.00622 -0.00001 -0.00025 0.00072 0.00046 0.00669 D22 0.00815 -0.00004 -0.00049 0.00052 0.00003 0.00818 D23 -3.14042 0.00001 -0.00005 0.00040 0.00035 -3.14007 D24 -3.13393 -0.00006 -0.00053 -0.00001 -0.00054 -3.13447 D25 0.00069 -0.00001 -0.00009 -0.00012 -0.00021 0.00047 D26 -0.00186 0.00006 0.00031 0.00057 0.00088 -0.00098 D27 3.12717 0.00006 0.00061 0.00005 0.00065 3.12782 D28 -3.13648 0.00001 -0.00013 0.00069 0.00056 -3.13592 D29 -0.00745 0.00002 0.00017 0.00016 0.00033 -0.00712 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.021293 0.001800 NO RMS Displacement 0.004742 0.001200 NO Predicted change in Energy=-2.441087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060307 -0.475025 -0.132947 2 6 0 0.043323 -0.364937 1.252530 3 8 0 1.216610 -0.671032 1.909151 4 6 0 2.304369 0.221537 1.673842 5 6 0 -1.068674 -0.012735 2.011097 6 6 0 -2.284226 0.236295 1.381827 7 6 0 -2.391666 0.140508 -0.001838 8 6 0 -1.276574 -0.216194 -0.754986 9 1 0 0.802947 -0.775551 -0.714382 10 1 0 -1.355683 -0.305339 -1.832173 11 1 0 -3.338420 0.336092 -0.490338 12 1 0 -3.148928 0.506911 1.976367 13 1 0 -0.968625 0.052257 3.087563 14 1 0 3.144038 -0.158145 2.253698 15 1 0 2.582273 0.252014 0.616267 16 1 0 2.054838 1.233344 2.009256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393701 0.000000 3 O 2.416422 1.378930 0.000000 4 C 3.056366 2.373559 1.426629 0.000000 5 C 2.414009 1.391405 2.380393 3.397947 0.000000 6 C 2.783223 2.407423 3.654745 4.597901 1.391245 7 C 2.414810 2.785334 4.162948 4.986704 2.413649 8 C 1.390408 2.407151 3.677019 4.349019 2.781337 9 H 1.083323 2.148109 2.658000 2.992000 3.393094 10 H 2.143400 3.387648 4.554989 5.095657 3.865063 11 H 3.395831 3.868490 5.245964 6.044656 3.395674 12 H 3.866909 3.387407 4.522167 5.469132 2.144457 13 H 3.387440 2.136688 2.585934 3.569279 1.083057 14 H 4.008031 3.264894 2.024042 1.088778 4.222197 15 H 2.841326 2.689186 2.094898 1.093904 3.917277 16 H 3.461415 2.678306 2.083098 1.094770 3.362892 6 7 8 9 10 6 C 0.000000 7 C 1.391132 0.000000 8 C 2.405427 1.392084 0.000000 9 H 3.866337 3.398887 2.153819 0.000000 10 H 3.389005 2.149922 1.083760 2.475932 0.000000 11 H 2.150881 1.083156 2.150876 4.293817 2.478548 12 H 1.083707 2.149649 3.389525 4.949965 4.287243 13 H 2.161992 3.402534 3.864206 4.275338 4.947877 14 H 5.511968 5.985037 5.347651 3.830326 6.079762 15 H 4.926372 5.013438 4.121924 2.447961 4.670439 16 H 4.496137 5.001019 4.565140 3.608475 5.362441 11 12 13 14 15 11 H 0.000000 12 H 2.479863 0.000000 13 H 4.300915 2.489014 0.000000 14 H 7.056648 6.334086 4.201619 0.000000 15 H 6.023807 5.895889 4.330830 1.779043 0.000000 16 H 6.011677 5.254328 3.420386 1.783914 1.783708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8960362 1.5492940 1.2453068 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6384040595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.15D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000832 -0.001857 0.000755 Rot= 1.000000 0.000151 0.000081 0.000123 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872754337 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000219097 0.000599210 -0.000048158 2 6 -0.000231884 -0.000987988 -0.000174371 3 8 -0.000135958 0.000714999 0.000651425 4 6 0.000177428 -0.000312470 -0.000457138 5 6 -0.000041424 -0.000029710 0.000036235 6 6 0.000034562 0.000018796 0.000016032 7 6 0.000029941 -0.000013068 -0.000030998 8 6 -0.000043012 0.000011210 0.000009187 9 1 0.000007981 -0.000000572 0.000005851 10 1 0.000004157 0.000004604 -0.000007142 11 1 -0.000008174 -0.000000817 0.000008889 12 1 -0.000013164 -0.000006398 -0.000001844 13 1 -0.000001260 -0.000008377 -0.000004508 14 1 0.000007963 0.000002472 0.000007700 15 1 -0.000009092 0.000003689 -0.000018069 16 1 0.000002838 0.000004421 0.000006909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987988 RMS 0.000240351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837724 RMS 0.000131039 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 9 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.56D-06 DEPred=-2.44D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 8.0709D-01 5.0178D-02 Trust test= 1.05D+00 RLast= 1.67D-02 DXMaxT set to 4.80D-01 ITU= 1 1 0 Eigenvalues --- 0.00308 0.01762 0.02152 0.02181 0.02202 Eigenvalues --- 0.02233 0.02248 0.02300 0.02386 0.02790 Eigenvalues --- 0.09847 0.10577 0.12931 0.15259 0.15486 Eigenvalues --- 0.15902 0.16003 0.16080 0.17871 0.18159 Eigenvalues --- 0.21012 0.21838 0.22549 0.24943 0.26310 Eigenvalues --- 0.33034 0.34050 0.34464 0.35150 0.35524 Eigenvalues --- 0.35622 0.35653 0.35937 0.36580 0.40436 Eigenvalues --- 0.41893 0.43171 0.46040 0.47317 0.48466 Eigenvalues --- 0.522821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.82528485D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04736 -0.04736 Iteration 1 RMS(Cart)= 0.00050760 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63371 -0.00002 -0.00001 -0.00004 -0.00005 2.63366 R2 2.62749 0.00002 0.00001 0.00003 0.00004 2.62753 R3 2.04718 0.00000 0.00000 0.00000 0.00001 2.04719 R4 2.60580 0.00003 0.00000 0.00009 0.00009 2.60589 R5 2.62938 0.00002 0.00000 0.00006 0.00006 2.62943 R6 2.69594 0.00003 0.00001 0.00007 0.00008 2.69602 R7 2.05749 0.00001 0.00000 0.00002 0.00002 2.05751 R8 2.06718 0.00002 0.00001 0.00002 0.00003 2.06721 R9 2.06882 0.00001 0.00000 0.00001 0.00001 2.06883 R10 2.62907 -0.00002 -0.00001 -0.00004 -0.00004 2.62903 R11 2.04668 0.00000 0.00000 -0.00002 -0.00001 2.04667 R12 2.62886 0.00002 0.00002 0.00003 0.00005 2.62891 R13 2.04791 0.00001 0.00000 0.00002 0.00002 2.04793 R14 2.63066 -0.00002 -0.00001 -0.00006 -0.00006 2.63060 R15 2.04687 0.00000 0.00000 0.00001 0.00001 2.04688 R16 2.04801 0.00001 0.00000 0.00001 0.00001 2.04802 A1 2.08872 -0.00001 0.00000 -0.00001 -0.00001 2.08871 A2 2.09002 -0.00001 -0.00003 -0.00005 -0.00008 2.08994 A3 2.10433 0.00002 0.00004 0.00005 0.00008 2.10442 A4 2.11660 -0.00003 -0.00007 -0.00006 -0.00013 2.11647 A5 2.09732 0.00003 0.00003 0.00005 0.00007 2.09740 A6 2.06757 0.00001 0.00005 -0.00002 0.00003 2.06760 A7 2.01677 -0.00006 -0.00010 -0.00014 -0.00024 2.01653 A8 1.85667 0.00001 0.00004 0.00002 0.00006 1.85673 A9 1.95045 -0.00002 -0.00007 0.00000 -0.00007 1.95038 A10 1.93255 0.00001 0.00002 -0.00003 0.00000 1.93254 A11 1.90570 0.00001 0.00003 0.00006 0.00009 1.90579 A12 1.91230 -0.00001 -0.00001 -0.00005 -0.00005 1.91225 A13 1.90536 0.00000 -0.00002 0.00000 -0.00002 1.90534 A14 2.09092 -0.00003 -0.00002 -0.00007 -0.00009 2.09083 A15 2.07513 0.00001 0.00002 0.00004 0.00006 2.07519 A16 2.11709 0.00001 0.00000 0.00003 0.00003 2.11712 A17 2.10022 0.00000 0.00001 0.00002 0.00003 2.10024 A18 2.08714 0.00001 0.00000 0.00006 0.00006 2.08720 A19 2.09583 -0.00001 -0.00001 -0.00008 -0.00009 2.09574 A20 2.08736 0.00001 0.00001 0.00003 0.00004 2.08740 A21 2.09861 -0.00002 -0.00001 -0.00009 -0.00010 2.09851 A22 2.09719 0.00000 0.00000 0.00006 0.00006 2.09725 A23 2.10175 -0.00001 -0.00001 -0.00003 -0.00004 2.10171 A24 2.08657 0.00000 0.00001 -0.00002 -0.00001 2.08656 A25 2.09480 0.00001 0.00001 0.00005 0.00005 2.09485 D1 3.09092 0.00013 0.00015 -0.00048 -0.00033 3.09059 D2 0.01286 -0.00012 -0.00003 0.00004 0.00001 0.01287 D3 -0.03494 0.00015 0.00007 -0.00010 -0.00003 -0.03497 D4 -3.11300 -0.00010 -0.00011 0.00042 0.00031 -3.11269 D5 -0.00950 0.00005 -0.00003 0.00021 0.00018 -0.00932 D6 -3.13836 0.00004 -0.00002 0.00021 0.00020 -3.13816 D7 3.11623 0.00003 0.00005 -0.00017 -0.00012 3.11610 D8 -0.01263 0.00001 0.00006 -0.00017 -0.00011 -0.01274 D9 1.19674 -0.00084 0.00000 0.00000 0.00000 1.19674 D10 -2.00733 -0.00059 0.00017 -0.00051 -0.00033 -2.00767 D11 -0.00573 0.00011 0.00007 -0.00040 -0.00032 -0.00606 D12 3.12564 0.00010 0.00002 -0.00018 -0.00016 3.12548 D13 -3.08556 -0.00013 -0.00009 0.00011 0.00001 -3.08555 D14 0.04581 -0.00014 -0.00015 0.00032 0.00018 0.04598 D15 -3.13764 0.00000 0.00040 0.00069 0.00109 -3.13655 D16 -1.05919 0.00001 0.00042 0.00077 0.00119 -1.05799 D17 1.06901 0.00000 0.00037 0.00074 0.00111 1.07013 D18 -0.00483 -0.00004 -0.00006 0.00051 0.00045 -0.00438 D19 3.13781 -0.00003 -0.00003 0.00007 0.00004 3.13785 D20 -3.13595 -0.00002 0.00000 0.00029 0.00028 -3.13567 D21 0.00669 -0.00002 0.00002 -0.00015 -0.00012 0.00656 D22 0.00818 -0.00003 0.00000 -0.00026 -0.00026 0.00792 D23 -3.14007 0.00000 0.00002 -0.00038 -0.00036 -3.14043 D24 -3.13447 -0.00004 -0.00003 0.00018 0.00015 -3.13432 D25 0.00047 -0.00001 -0.00001 0.00006 0.00005 0.00052 D26 -0.00098 0.00002 0.00004 -0.00010 -0.00006 -0.00103 D27 3.12782 0.00004 0.00003 -0.00010 -0.00007 3.12775 D28 -3.13592 -0.00001 0.00003 0.00002 0.00004 -3.13588 D29 -0.00712 0.00001 0.00002 0.00001 0.00003 -0.00709 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001993 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-4.679773D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060183 -0.474905 -0.132797 2 6 0 0.043293 -0.364734 1.252656 3 8 0 1.216559 -0.671043 1.909315 4 6 0 2.304323 0.221522 1.673760 5 6 0 -1.068801 -0.012669 2.011202 6 6 0 -2.284206 0.236507 1.381760 7 6 0 -2.391551 0.140492 -0.001923 8 6 0 -1.276453 -0.216279 -0.754968 9 1 0 0.803146 -0.775609 -0.714035 10 1 0 -1.355488 -0.305668 -1.832146 11 1 0 -3.338350 0.335894 -0.490415 12 1 0 -3.149053 0.507061 1.976135 13 1 0 -0.968888 0.052240 3.087678 14 1 0 3.144439 -0.158684 2.252644 15 1 0 2.581252 0.252742 0.615934 16 1 0 2.055256 1.233132 2.010136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393674 0.000000 3 O 2.416353 1.378977 0.000000 4 C 3.056067 2.373453 1.426671 0.000000 5 C 2.414064 1.391436 2.380485 3.398040 0.000000 6 C 2.783212 2.407366 3.654767 4.597835 1.391221 7 C 2.414771 2.785263 4.162917 4.986553 2.413669 8 C 1.390431 2.407141 3.677000 4.348833 2.781416 9 H 1.083326 2.148038 2.657782 2.991549 3.393107 10 H 2.143419 3.387637 4.554938 5.095442 3.865147 11 H 3.395831 3.868423 5.245934 6.044543 3.395650 12 H 3.866907 3.387407 4.522274 5.469212 2.144481 13 H 3.387490 2.136746 2.586089 3.569556 1.083050 14 H 4.007484 3.264895 2.024131 1.088787 4.222678 15 H 2.840289 2.688480 2.094899 1.093920 3.916644 16 H 3.461883 2.678609 2.083137 1.094778 3.363295 6 7 8 9 10 6 C 0.000000 7 C 1.391158 0.000000 8 C 2.405450 1.392051 0.000000 9 H 3.866326 3.398887 2.153894 0.000000 10 H 3.389050 2.149931 1.083766 2.476029 0.000000 11 H 2.150846 1.083160 2.150884 4.293884 2.478626 12 H 1.083717 2.149627 3.389510 4.949963 4.287238 13 H 2.161984 3.402557 3.864276 4.275331 4.947952 14 H 5.512241 5.984962 5.347274 3.829286 6.079183 15 H 4.925387 5.012296 4.120830 2.447035 4.669351 16 H 4.496560 5.001633 4.565838 3.608867 5.363228 11 12 13 14 15 11 H 0.000000 12 H 2.479718 0.000000 13 H 4.300879 2.489078 0.000000 14 H 7.056596 6.334644 4.202527 0.000000 15 H 6.022675 5.895016 4.330498 1.779121 0.000000 16 H 6.012386 5.254823 3.420680 1.783895 1.783713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8958748 1.5493598 1.2453362 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6390618900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.15D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000062 -0.000005 0.000069 Rot= 1.000000 0.000020 0.000011 0.000009 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) = -346.872754389 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000196959 0.000590822 -0.000057316 2 6 -0.000229857 -0.001032475 -0.000131249 3 8 -0.000136696 0.000760083 0.000631163 4 6 0.000177013 -0.000320250 -0.000451879 5 6 -0.000007828 -0.000004453 0.000009795 6 6 0.000005028 -0.000011160 0.000003805 7 6 0.000007552 0.000000509 -0.000008952 8 6 -0.000009873 0.000010338 0.000002108 9 1 0.000001238 0.000006192 -0.000000701 10 1 0.000001621 0.000006884 -0.000002694 11 1 -0.000002150 0.000002869 0.000002784 12 1 -0.000003474 -0.000003930 -0.000000390 13 1 0.000002175 -0.000007061 -0.000001367 14 1 0.000001941 -0.000001066 0.000000752 15 1 -0.000002553 0.000001917 0.000000182 16 1 -0.000001096 0.000000779 0.000003959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032475 RMS 0.000244140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835572 RMS 0.000130007 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 9 out of 43 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= -5.22D-08 DEPred=-4.68D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.27D-03 DXMaxT set to 4.80D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00318 0.01765 0.02155 0.02184 0.02205 Eigenvalues --- 0.02236 0.02250 0.02305 0.02564 0.02629 Eigenvalues --- 0.09822 0.10600 0.12788 0.14673 0.15266 Eigenvalues --- 0.15898 0.15998 0.16087 0.17825 0.18043 Eigenvalues --- 0.20418 0.21844 0.22563 0.24288 0.25538 Eigenvalues --- 0.33022 0.34056 0.34473 0.35079 0.35524 Eigenvalues --- 0.35612 0.35636 0.35897 0.36440 0.40156 Eigenvalues --- 0.42099 0.43199 0.46003 0.47357 0.48537 Eigenvalues --- 0.518761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.97283068D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14444 -0.14829 0.00386 Iteration 1 RMS(Cart)= 0.00007562 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63366 -0.00001 -0.00001 -0.00001 -0.00002 2.63364 R2 2.62753 0.00000 0.00001 0.00001 0.00002 2.62755 R3 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R4 2.60589 0.00002 0.00001 0.00004 0.00005 2.60594 R5 2.62943 0.00000 0.00001 0.00001 0.00002 2.62945 R6 2.69602 0.00001 0.00001 0.00004 0.00005 2.69606 R7 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R8 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R9 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 R10 2.62903 0.00000 -0.00001 -0.00001 -0.00001 2.62901 R11 2.04667 0.00000 0.00000 0.00000 0.00000 2.04666 R12 2.62891 0.00001 0.00001 0.00001 0.00002 2.62892 R13 2.04793 0.00000 0.00000 0.00000 0.00001 2.04793 R14 2.63060 0.00000 -0.00001 -0.00001 -0.00002 2.63057 R15 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R16 2.04802 0.00000 0.00000 0.00000 0.00000 2.04803 A1 2.08871 -0.00001 0.00000 0.00000 0.00000 2.08871 A2 2.08994 0.00000 -0.00001 0.00000 -0.00001 2.08993 A3 2.10442 0.00001 0.00001 0.00001 0.00002 2.10443 A4 2.11647 -0.00001 -0.00001 -0.00001 -0.00002 2.11645 A5 2.09740 0.00002 0.00001 0.00002 0.00003 2.09742 A6 2.06760 0.00000 0.00000 -0.00001 -0.00001 2.06759 A7 2.01653 -0.00001 -0.00003 -0.00001 -0.00004 2.01649 A8 1.85673 0.00000 0.00001 0.00001 0.00002 1.85675 A9 1.95038 -0.00001 0.00000 -0.00004 -0.00004 1.95034 A10 1.93254 0.00000 0.00000 0.00001 0.00000 1.93255 A11 1.90579 0.00000 0.00001 0.00000 0.00001 1.90581 A12 1.91225 0.00000 -0.00001 0.00001 0.00000 1.91225 A13 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A14 2.09083 -0.00001 -0.00001 -0.00002 -0.00003 2.09080 A15 2.07519 0.00000 0.00001 -0.00001 0.00000 2.07519 A16 2.11712 0.00001 0.00000 0.00003 0.00003 2.11715 A17 2.10024 0.00000 0.00000 0.00001 0.00001 2.10026 A18 2.08720 0.00000 0.00001 0.00001 0.00002 2.08722 A19 2.09574 0.00000 -0.00001 -0.00002 -0.00003 2.09571 A20 2.08740 0.00000 0.00001 0.00000 0.00001 2.08741 A21 2.09851 -0.00001 -0.00001 -0.00002 -0.00003 2.09848 A22 2.09725 0.00000 0.00001 0.00002 0.00003 2.09728 A23 2.10171 0.00000 -0.00001 -0.00001 -0.00001 2.10170 A24 2.08656 0.00000 0.00000 -0.00001 -0.00001 2.08655 A25 2.09485 0.00000 0.00001 0.00001 0.00002 2.09487 D1 3.09059 0.00014 -0.00006 -0.00001 -0.00007 3.09052 D2 0.01287 -0.00012 0.00000 0.00011 0.00011 0.01298 D3 -0.03497 0.00015 -0.00001 -0.00011 -0.00012 -0.03509 D4 -3.11269 -0.00010 0.00005 0.00001 0.00006 -3.11263 D5 -0.00932 0.00005 0.00003 -0.00012 -0.00009 -0.00941 D6 -3.13816 0.00003 0.00003 -0.00007 -0.00004 -3.13820 D7 3.11610 0.00003 -0.00002 -0.00002 -0.00004 3.11606 D8 -0.01274 0.00002 -0.00002 0.00003 0.00001 -0.01273 D9 1.19674 -0.00084 0.00000 0.00000 0.00000 1.19674 D10 -2.00767 -0.00058 -0.00006 -0.00011 -0.00017 -2.00784 D11 -0.00606 0.00012 -0.00005 0.00001 -0.00004 -0.00610 D12 3.12548 0.00010 -0.00002 -0.00002 -0.00005 3.12543 D13 -3.08555 -0.00013 0.00001 0.00012 0.00013 -3.08542 D14 0.04598 -0.00015 0.00004 0.00009 0.00012 0.04611 D15 -3.13655 0.00000 0.00012 -0.00013 -0.00001 -3.13656 D16 -1.05799 0.00000 0.00014 -0.00014 0.00000 -1.05799 D17 1.07013 0.00000 0.00013 -0.00015 -0.00002 1.07010 D18 -0.00438 -0.00005 0.00007 -0.00012 -0.00005 -0.00443 D19 3.13785 -0.00003 0.00001 0.00001 0.00002 3.13786 D20 -3.13567 -0.00003 0.00004 -0.00008 -0.00004 -3.13571 D21 0.00656 -0.00001 -0.00002 0.00005 0.00003 0.00659 D22 0.00792 -0.00002 -0.00004 0.00011 0.00007 0.00799 D23 -3.14043 0.00001 -0.00005 0.00009 0.00004 -3.14039 D24 -3.13432 -0.00004 0.00002 -0.00002 0.00000 -3.13432 D25 0.00052 -0.00001 0.00001 -0.00004 -0.00003 0.00049 D26 -0.00103 0.00002 -0.00001 0.00001 0.00000 -0.00103 D27 3.12775 0.00004 -0.00001 -0.00004 -0.00005 3.12770 D28 -3.13588 -0.00001 0.00000 0.00003 0.00003 -3.13585 D29 -0.00709 0.00001 0.00000 -0.00002 -0.00002 -0.00711 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000244 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-4.143841D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3904 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.379 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3914 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4267 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0888 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0939 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0948 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3912 -DE/DX = 0.0 ! ! R11 R(5,13) 1.083 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3912 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3921 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6744 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.7449 -DE/DX = 0.0 ! ! A3 A(8,1,9) 120.5743 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2649 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.172 -DE/DX = 0.0 ! ! A6 A(3,2,5) 118.4648 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.5385 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.383 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.7484 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.7266 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.194 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5638 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.168 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.7956 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.8996 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3022 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.3351 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.5877 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0772 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.5994 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.236 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1635 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.419 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.5509 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0261 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.0776 -DE/DX = 0.0001 ! ! D2 D(8,1,2,5) 0.7371 -DE/DX = -0.0001 ! ! D3 D(9,1,2,3) -2.0036 -DE/DX = 0.0002 ! ! D4 D(9,1,2,5) -178.3441 -DE/DX = -0.0001 ! ! D5 D(2,1,8,7) -0.5338 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.8035 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) 178.5397 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) -0.73 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 68.568 -DE/DX = -0.0008 ! ! D10 D(5,2,3,4) -115.0307 -DE/DX = -0.0006 ! ! D11 D(1,2,5,6) -0.347 -DE/DX = 0.0001 ! ! D12 D(1,2,5,13) 179.0766 -DE/DX = 0.0001 ! ! D13 D(3,2,5,6) -176.7889 -DE/DX = -0.0001 ! ! D14 D(3,2,5,13) 2.6347 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -179.7113 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.6186 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.3137 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.2512 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) 179.7855 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -179.6607 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.376 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4537 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.9331 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.5832 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) 0.03 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.0592 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 179.207 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) -179.6727 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.4065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03749888 RMS(Int)= 0.01146721 Iteration 2 RMS(Cart)= 0.00106839 RMS(Int)= 0.01143823 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.01143823 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01143823 Iteration 1 RMS(Cart)= 0.01547038 RMS(Int)= 0.00468139 Iteration 2 RMS(Cart)= 0.00635226 RMS(Int)= 0.00521597 Iteration 3 RMS(Cart)= 0.00260104 RMS(Int)= 0.00569437 Iteration 4 RMS(Cart)= 0.00106417 RMS(Int)= 0.00592214 Iteration 5 RMS(Cart)= 0.00043526 RMS(Int)= 0.00601991 Iteration 6 RMS(Cart)= 0.00017801 RMS(Int)= 0.00606061 Iteration 7 RMS(Cart)= 0.00007280 RMS(Int)= 0.00607738 Iteration 8 RMS(Cart)= 0.00002977 RMS(Int)= 0.00608425 Iteration 9 RMS(Cart)= 0.00001217 RMS(Int)= 0.00608707 Iteration 10 RMS(Cart)= 0.00000498 RMS(Int)= 0.00608822 Iteration 11 RMS(Cart)= 0.00000204 RMS(Int)= 0.00608869 Iteration 12 RMS(Cart)= 0.00000083 RMS(Int)= 0.00608888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078766 -0.508829 -0.170119 2 6 0 0.061211 -0.364614 1.209485 3 8 0 1.234976 -0.703402 1.849208 4 6 0 2.300370 0.236851 1.717760 5 6 0 -1.034723 0.003177 1.984740 6 6 0 -2.259884 0.258221 1.376937 7 6 0 -2.397581 0.143015 -0.002192 8 6 0 -1.304279 -0.244105 -0.771300 9 1 0 0.765472 -0.838303 -0.763750 10 1 0 -1.408328 -0.355272 -1.844357 11 1 0 -3.352206 0.341798 -0.473829 12 1 0 -3.109308 0.546111 1.985294 13 1 0 -0.913709 0.078378 3.058394 14 1 0 3.144055 -0.176514 2.268141 15 1 0 2.588316 0.379788 0.671715 16 1 0 2.019678 1.203699 2.148803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394166 0.000000 3 O 2.416910 1.379038 0.000000 4 C 3.127366 2.373592 1.427032 0.000000 5 C 2.412348 1.391892 2.380999 3.353912 0.000000 6 C 2.781910 2.409034 3.655380 4.573023 1.391220 7 C 2.414540 2.787742 4.164081 5.003777 2.413470 8 C 1.390461 2.408858 3.677748 4.406840 2.780210 9 H 1.083369 2.148027 2.658228 3.109624 3.391605 10 H 2.143452 3.389038 4.555290 5.176266 3.863942 11 H 3.395764 3.870914 5.247016 6.063472 3.395579 12 H 3.865603 3.388730 4.522455 5.425111 2.144454 13 H 3.386036 2.136627 2.586534 3.486075 1.083066 14 H 4.054889 3.264975 2.024278 1.088850 4.192230 15 H 2.934561 2.688789 2.095547 1.094328 3.871986 16 H 3.565616 2.679089 2.083879 1.095162 3.285960 6 7 8 9 10 6 C 0.000000 7 C 1.390765 0.000000 8 C 2.404253 1.391653 0.000000 9 H 3.864929 3.398214 2.153369 0.000000 10 H 3.387957 2.149531 1.083806 2.475164 0.000000 11 H 2.150694 1.083173 2.150761 4.293246 2.478490 12 H 1.083744 2.149219 3.388419 4.948511 4.286263 13 H 2.161442 3.401947 3.863043 4.274194 4.946682 14 H 5.494161 5.997187 5.387992 3.909986 6.137490 15 H 4.900731 5.036803 4.198075 2.620509 4.779549 16 H 4.450209 5.026331 4.655302 3.771706 5.488801 11 12 13 14 15 11 H 0.000000 12 H 2.479522 0.000000 13 H 4.300263 2.488167 0.000000 14 H 7.070252 6.301329 4.141850 0.000000 15 H 6.050084 5.849450 4.248677 1.779577 0.000000 16 H 6.039719 5.173553 3.270850 1.784224 1.784368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9073478 1.5392773 1.2438329 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4002269124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.18D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.002545 -0.011884 -0.029584 Rot= 0.999998 0.000587 -0.001518 0.001137 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872434264 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.001823766 0.001774690 0.000115383 2 6 -0.003578545 -0.004840128 0.000570501 3 8 0.001334441 0.001261658 -0.000569041 4 6 -0.000074446 0.000079553 -0.000143549 5 6 0.000446536 0.001653203 -0.000258854 6 6 -0.000097021 0.000483448 0.000438089 7 6 0.000029246 -0.000201114 -0.000040970 8 6 0.000043209 0.000091770 -0.000211521 9 1 0.000369123 0.000049382 0.000213902 10 1 0.000046846 -0.000038366 0.000034202 11 1 -0.000009318 0.000000049 0.000011911 12 1 -0.000027457 -0.000088755 0.000018223 13 1 -0.000104380 -0.000091491 0.000082064 14 1 0.000015969 0.000100271 0.000055951 15 1 -0.000421319 -0.000147792 -0.000194829 16 1 0.000203349 -0.000086376 -0.000121461 ------------------------------------------------------------------- Cartesian Forces: Max 0.004840128 RMS 0.001029233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409441 RMS 0.000590967 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 10 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00318 0.01765 0.02155 0.02184 0.02205 Eigenvalues --- 0.02236 0.02251 0.02306 0.02564 0.02629 Eigenvalues --- 0.09821 0.10601 0.12788 0.14673 0.15265 Eigenvalues --- 0.15898 0.15997 0.16087 0.17824 0.18043 Eigenvalues --- 0.20395 0.21843 0.22547 0.24262 0.25504 Eigenvalues --- 0.33020 0.34056 0.34473 0.35079 0.35524 Eigenvalues --- 0.35612 0.35636 0.35897 0.36439 0.40154 Eigenvalues --- 0.42098 0.43191 0.45999 0.47356 0.48534 Eigenvalues --- 0.518691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.72938982D-04 EMin= 3.17524600D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02401547 RMS(Int)= 0.00031608 Iteration 2 RMS(Cart)= 0.00043187 RMS(Int)= 0.00010387 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010387 Iteration 1 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000516 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 -0.00098 0.00000 -0.00210 -0.00207 2.63253 R2 2.62759 0.00002 0.00000 -0.00017 -0.00017 2.62742 R3 2.04727 0.00015 0.00000 0.00026 0.00026 2.04753 R4 2.60600 0.00014 0.00000 0.00250 0.00250 2.60851 R5 2.63029 0.00001 0.00000 -0.00151 -0.00148 2.62882 R6 2.69670 -0.00019 0.00000 0.00092 0.00092 2.69762 R7 2.05763 0.00000 0.00000 -0.00001 -0.00001 2.05762 R8 2.06798 0.00006 0.00000 -0.00013 -0.00013 2.06785 R9 2.06956 -0.00018 0.00000 -0.00058 -0.00058 2.06898 R10 2.62902 -0.00007 0.00000 0.00067 0.00067 2.62969 R11 2.04670 0.00007 0.00000 0.00016 0.00016 2.04685 R12 2.62817 0.00044 0.00000 0.00064 0.00060 2.62877 R13 2.04798 0.00001 0.00000 -0.00007 -0.00007 2.04790 R14 2.62984 0.00041 0.00000 0.00116 0.00112 2.63097 R15 2.04690 0.00000 0.00000 0.00004 0.00004 2.04694 R16 2.04810 -0.00004 0.00000 -0.00016 -0.00016 2.04794 A1 2.09052 -0.00036 0.00000 -0.00178 -0.00172 2.08880 A2 2.08914 -0.00021 0.00000 -0.00327 -0.00330 2.08584 A3 2.10344 0.00058 0.00000 0.00500 0.00497 2.10841 A4 2.11658 -0.00241 0.00000 -0.01070 -0.01113 2.10546 A5 2.09375 0.00098 0.00000 0.00535 0.00509 2.09884 A6 2.06770 0.00159 0.00000 0.01005 0.00966 2.07736 A7 2.01623 -0.00158 0.00000 -0.00876 -0.00876 2.00747 A8 1.85645 0.00026 0.00000 0.00202 0.00201 1.85846 A9 1.95040 -0.00080 0.00000 -0.00560 -0.00560 1.94480 A10 1.93273 0.00036 0.00000 0.00143 0.00143 1.93416 A11 1.90591 0.00026 0.00000 0.00262 0.00262 1.90853 A12 1.91219 -0.00009 0.00000 0.00009 0.00008 1.91227 A13 1.90535 0.00002 0.00000 -0.00039 -0.00039 1.90496 A14 2.09266 -0.00037 0.00000 -0.00282 -0.00276 2.08989 A15 2.07432 0.00027 0.00000 0.00219 0.00216 2.07647 A16 2.11619 0.00010 0.00000 0.00060 0.00057 2.11676 A17 2.10045 -0.00032 0.00000 -0.00080 -0.00081 2.09964 A18 2.08712 0.00015 0.00000 0.00071 0.00072 2.08784 A19 2.09561 0.00017 0.00000 0.00009 0.00009 2.09570 A20 2.08667 0.00024 0.00000 0.00208 0.00203 2.08870 A21 2.09883 -0.00013 0.00000 -0.00121 -0.00118 2.09764 A22 2.09762 -0.00010 0.00000 -0.00082 -0.00080 2.09682 A23 2.10184 -0.00014 0.00000 -0.00138 -0.00140 2.10044 A24 2.08651 0.00001 0.00000 0.00111 0.00112 2.08763 A25 2.09473 0.00013 0.00000 0.00032 0.00033 2.09505 D1 3.06557 0.00101 0.00000 0.02746 0.02722 3.09279 D2 0.03457 -0.00081 0.00000 -0.02350 -0.02352 0.01105 D3 -0.06283 0.00106 0.00000 0.03154 0.03133 -0.03149 D4 -3.09383 -0.00076 0.00000 -0.01942 -0.01941 -3.11324 D5 -0.01811 0.00035 0.00000 0.01123 0.01116 -0.00695 D6 3.13920 0.00025 0.00000 0.00745 0.00744 -3.13654 D7 3.11018 0.00030 0.00000 0.00706 0.00693 3.11711 D8 -0.01569 0.00019 0.00000 0.00327 0.00321 -0.01249 D9 1.34633 -0.00166 0.00000 0.00000 0.00000 1.34633 D10 -1.90425 0.00010 0.00000 0.04996 0.04986 -1.85438 D11 -0.02761 0.00074 0.00000 0.02154 0.02160 -0.00601 D12 3.10695 0.00058 0.00000 0.01694 0.01706 3.12402 D13 -3.06169 -0.00078 0.00000 -0.02670 -0.02702 -3.08871 D14 0.07288 -0.00094 0.00000 -0.03130 -0.03156 0.04132 D15 -3.13656 0.00012 0.00000 0.00907 0.00907 -3.12749 D16 -1.05802 0.00016 0.00000 0.01037 0.01037 -1.04766 D17 1.07026 -0.00012 0.00000 0.00699 0.00699 1.07725 D18 0.00408 -0.00022 0.00000 -0.00723 -0.00726 -0.00319 D19 -3.13951 -0.00026 0.00000 -0.00705 -0.00703 3.13664 D20 -3.13031 -0.00005 0.00000 -0.00253 -0.00262 -3.13293 D21 0.00928 -0.00010 0.00000 -0.00235 -0.00239 0.00689 D22 0.01238 -0.00026 0.00000 -0.00517 -0.00513 0.00725 D23 3.14143 -0.00002 0.00000 -0.00062 -0.00060 3.14083 D24 -3.12721 -0.00022 0.00000 -0.00535 -0.00536 -3.13256 D25 0.00185 0.00002 0.00000 -0.00080 -0.00083 0.00102 D26 -0.00532 0.00019 0.00000 0.00315 0.00317 -0.00216 D27 3.12047 0.00030 0.00000 0.00696 0.00691 3.12738 D28 -3.13438 -0.00005 0.00000 -0.00139 -0.00136 -3.13574 D29 -0.00859 0.00006 0.00000 0.00242 0.00239 -0.00620 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.085124 0.001800 NO RMS Displacement 0.024108 0.001200 NO Predicted change in Energy=-1.377782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074540 -0.527508 -0.165676 2 6 0 0.057260 -0.398593 1.215143 3 8 0 1.242649 -0.725870 1.842156 4 6 0 2.281925 0.244171 1.712812 5 6 0 -1.029488 -0.004994 1.989254 6 6 0 -2.249779 0.267246 1.378309 7 6 0 -2.385368 0.151086 -0.001270 8 6 0 -1.295208 -0.247984 -0.769805 9 1 0 0.772346 -0.860355 -0.753879 10 1 0 -1.397847 -0.353166 -1.843515 11 1 0 -3.336290 0.362770 -0.474819 12 1 0 -3.096368 0.569256 1.983695 13 1 0 -0.908284 0.072651 3.062796 14 1 0 3.146137 -0.156812 2.240012 15 1 0 2.543270 0.412597 0.663651 16 1 0 1.984880 1.195504 2.166068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393073 0.000000 3 O 2.409507 1.380363 0.000000 4 C 3.110809 2.368534 1.427517 0.000000 5 C 2.414264 1.391111 2.388286 3.332261 0.000000 6 C 2.783376 2.406739 3.660394 4.544091 1.391574 7 C 2.414010 2.783566 4.162905 4.972964 2.413495 8 C 1.390372 2.406631 3.673068 4.381949 2.782455 9 H 1.083506 2.145139 2.641718 3.095702 3.391612 10 H 2.143987 3.387446 4.549208 5.152183 3.866139 11 H 3.395170 3.866760 5.245970 6.030269 3.395326 12 H 3.867056 3.387148 4.530392 5.394914 2.145177 13 H 3.387971 2.137327 2.598868 3.468330 1.083149 14 H 4.037017 3.263430 2.026174 1.088848 4.185902 15 H 2.902500 2.672530 2.092031 1.094261 3.833563 16 H 3.556264 2.676028 2.085067 1.094857 3.249442 6 7 8 9 10 6 C 0.000000 7 C 1.391084 0.000000 8 C 2.406462 1.392247 0.000000 9 H 3.866645 3.400087 2.156392 0.000000 10 H 3.389815 2.150194 1.083721 2.480782 0.000000 11 H 2.150282 1.083195 2.150827 4.295905 2.478600 12 H 1.083704 2.149528 3.390253 4.950257 4.287583 13 H 2.162168 3.402415 3.865404 4.273409 4.949028 14 H 5.480718 5.976261 5.365897 3.885002 6.112408 15 H 4.848214 4.980159 4.150310 2.601148 4.733358 16 H 4.406196 4.988711 4.632708 3.771325 5.469733 11 12 13 14 15 11 H 0.000000 12 H 2.478807 0.000000 13 H 4.300477 2.489736 0.000000 14 H 7.047137 6.289812 4.143423 0.000000 15 H 5.988975 5.794184 4.217189 1.781176 0.000000 16 H 5.998549 5.122942 3.230375 1.784024 1.783816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8684750 1.5490954 1.2527346 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6669719220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.005003 -0.012344 0.000580 Rot= 1.000000 -0.000127 -0.000052 0.000905 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872578349 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000242699 0.000365865 -0.000060508 2 6 -0.000073537 -0.000919185 -0.000086135 3 8 0.000050674 0.000615712 0.000440470 4 6 -0.000190121 -0.000378083 -0.000323722 5 6 -0.000037646 0.000140299 0.000042696 6 6 0.000107893 0.000036112 0.000108327 7 6 0.000036280 -0.000060250 -0.000136536 8 6 -0.000136309 0.000072376 0.000019547 9 1 0.000033328 0.000058104 0.000034329 10 1 -0.000008018 0.000019235 -0.000016926 11 1 -0.000005595 0.000003733 -0.000010243 12 1 -0.000002943 -0.000002829 0.000005086 13 1 -0.000048441 -0.000031724 0.000015539 14 1 -0.000017452 -0.000011195 0.000010054 15 1 0.000017822 0.000046217 -0.000053811 16 1 0.000031367 0.000045614 0.000011834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919185 RMS 0.000205567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616824 RMS 0.000113471 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 10 out of 43 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=-1.38D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 8.0709D-01 2.8107D-01 Trust test= 1.05D+00 RLast= 9.37D-02 DXMaxT set to 4.80D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00317 0.01769 0.02156 0.02184 0.02197 Eigenvalues --- 0.02237 0.02251 0.02296 0.02483 0.02612 Eigenvalues --- 0.09839 0.10596 0.12777 0.14626 0.15276 Eigenvalues --- 0.15899 0.15997 0.16083 0.17842 0.18051 Eigenvalues --- 0.20435 0.21850 0.22605 0.24279 0.25546 Eigenvalues --- 0.33037 0.34053 0.34471 0.35072 0.35524 Eigenvalues --- 0.35612 0.35636 0.35899 0.36438 0.40086 Eigenvalues --- 0.42109 0.43147 0.45993 0.47375 0.48501 Eigenvalues --- 0.518221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.15806640D-07 EMin= 3.17086557D-03 Quartic linear search produced a step of 0.05842. Iteration 1 RMS(Cart)= 0.00233785 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00001 -0.00012 0.00007 -0.00005 2.63248 R2 2.62742 0.00010 -0.00001 0.00026 0.00025 2.62768 R3 2.04753 -0.00001 0.00002 -0.00005 -0.00003 2.04750 R4 2.60851 -0.00014 0.00015 -0.00025 -0.00011 2.60840 R5 2.62882 0.00008 -0.00009 0.00022 0.00013 2.62895 R6 2.69762 -0.00027 0.00005 -0.00074 -0.00068 2.69693 R7 2.05762 -0.00001 0.00000 0.00001 0.00001 2.05763 R8 2.06785 0.00007 -0.00001 0.00015 0.00015 2.06800 R9 2.06898 0.00004 -0.00003 0.00016 0.00012 2.06910 R10 2.62969 -0.00007 0.00004 -0.00017 -0.00013 2.62956 R11 2.04685 0.00001 0.00001 0.00001 0.00001 2.04687 R12 2.62877 0.00011 0.00004 0.00021 0.00024 2.62901 R13 2.04790 0.00001 0.00000 0.00000 0.00000 2.04790 R14 2.63097 -0.00007 0.00007 -0.00023 -0.00017 2.63080 R15 2.04694 0.00001 0.00000 0.00002 0.00002 2.04696 R16 2.04794 0.00001 -0.00001 0.00003 0.00002 2.04795 A1 2.08880 -0.00002 -0.00010 0.00003 -0.00006 2.08874 A2 2.08584 -0.00003 -0.00019 -0.00013 -0.00033 2.08551 A3 2.10841 0.00006 0.00029 0.00012 0.00041 2.10882 A4 2.10546 -0.00005 -0.00065 0.00042 -0.00026 2.10520 A5 2.09884 0.00004 0.00030 -0.00010 0.00018 2.09902 A6 2.07736 0.00002 0.00056 -0.00030 0.00024 2.07760 A7 2.00747 -0.00027 -0.00051 -0.00054 -0.00105 2.00642 A8 1.85846 -0.00004 0.00012 -0.00010 0.00002 1.85848 A9 1.94480 0.00003 -0.00033 0.00057 0.00024 1.94504 A10 1.93416 0.00007 0.00008 0.00025 0.00033 1.93449 A11 1.90853 0.00001 0.00015 -0.00017 -0.00002 1.90851 A12 1.91227 -0.00002 0.00000 -0.00026 -0.00026 1.91202 A13 1.90496 -0.00004 -0.00002 -0.00029 -0.00031 1.90465 A14 2.08989 -0.00004 -0.00016 -0.00002 -0.00018 2.08972 A15 2.07647 0.00006 0.00013 0.00024 0.00037 2.07684 A16 2.11676 -0.00002 0.00003 -0.00023 -0.00019 2.11656 A17 2.09964 0.00002 -0.00005 0.00014 0.00009 2.09974 A18 2.08784 -0.00002 0.00004 -0.00007 -0.00003 2.08781 A19 2.09570 -0.00001 0.00001 -0.00007 -0.00006 2.09564 A20 2.08870 0.00001 0.00012 -0.00007 0.00004 2.08874 A21 2.09764 0.00000 -0.00007 0.00008 0.00001 2.09765 A22 2.09682 -0.00001 -0.00005 0.00000 -0.00004 2.09677 A23 2.10044 -0.00001 -0.00008 0.00002 -0.00006 2.10038 A24 2.08763 0.00002 0.00007 0.00008 0.00014 2.08778 A25 2.09505 -0.00001 0.00002 -0.00010 -0.00008 2.09497 D1 3.09279 0.00015 0.00159 0.00048 0.00205 3.09485 D2 0.01105 -0.00012 -0.00137 0.00019 -0.00119 0.00986 D3 -0.03149 0.00013 0.00183 -0.00098 0.00084 -0.03065 D4 -3.11324 -0.00013 -0.00113 -0.00127 -0.00240 -3.11564 D5 -0.00695 0.00004 0.00065 -0.00039 0.00025 -0.00670 D6 -3.13654 0.00002 0.00043 -0.00051 -0.00008 -3.13662 D7 3.11711 0.00006 0.00040 0.00108 0.00147 3.11858 D8 -0.01249 0.00004 0.00019 0.00096 0.00114 -0.01135 D9 1.34633 -0.00062 0.00000 0.00000 0.00000 1.34633 D10 -1.85438 -0.00035 0.00291 0.00029 0.00320 -1.85118 D11 -0.00601 0.00011 0.00126 -0.00014 0.00112 -0.00488 D12 3.12402 0.00009 0.00100 -0.00051 0.00049 3.12451 D13 -3.08871 -0.00015 -0.00158 -0.00045 -0.00205 -3.09076 D14 0.04132 -0.00017 -0.00184 -0.00082 -0.00268 0.03863 D15 -3.12749 0.00001 0.00053 0.00286 0.00339 -3.12410 D16 -1.04766 0.00001 0.00061 0.00290 0.00351 -1.04415 D17 1.07725 0.00002 0.00041 0.00310 0.00351 1.08075 D18 -0.00319 -0.00004 -0.00042 0.00030 -0.00013 -0.00331 D19 3.13664 -0.00003 -0.00041 0.00007 -0.00034 3.13629 D20 -3.13293 -0.00001 -0.00015 0.00068 0.00052 -3.13242 D21 0.00689 -0.00001 -0.00014 0.00044 0.00030 0.00719 D22 0.00725 -0.00004 -0.00030 -0.00050 -0.00080 0.00645 D23 3.14083 0.00000 -0.00004 -0.00007 -0.00010 3.14073 D24 -3.13256 -0.00004 -0.00031 -0.00027 -0.00058 -3.13314 D25 0.00102 0.00000 -0.00005 0.00017 0.00012 0.00114 D26 -0.00216 0.00004 0.00019 0.00055 0.00074 -0.00142 D27 3.12738 0.00006 0.00040 0.00067 0.00107 3.12846 D28 -3.13574 -0.00001 -0.00008 0.00011 0.00004 -3.13570 D29 -0.00620 0.00001 0.00014 0.00024 0.00037 -0.00583 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009607 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy=-9.042530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074186 -0.529454 -0.165305 2 6 0 0.057284 -0.401029 1.215567 3 8 0 1.243066 -0.727286 1.842241 4 6 0 2.280049 0.244627 1.712529 5 6 0 -1.028904 -0.005324 1.989519 6 6 0 -2.248680 0.268195 1.378272 7 6 0 -2.384380 0.151403 -0.001372 8 6 0 -1.294569 -0.248662 -0.769727 9 1 0 0.773116 -0.861813 -0.753156 10 1 0 -1.397153 -0.353331 -1.843503 11 1 0 -3.335022 0.364027 -0.475090 12 1 0 -3.094972 0.571529 1.983409 13 1 0 -0.908066 0.072408 3.063103 14 1 0 3.146477 -0.156275 2.236152 15 1 0 2.538186 0.416585 0.663066 16 1 0 1.983046 1.194400 2.169229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393048 0.000000 3 O 2.409260 1.380306 0.000000 4 C 3.109322 2.367389 1.427156 0.000000 5 C 2.414428 1.391182 2.388466 3.329921 0.000000 6 C 2.783397 2.406616 3.660401 4.541109 1.391505 7 C 2.414009 2.783495 4.162856 4.970216 2.413612 8 C 1.390506 2.406681 3.673017 4.379821 2.782666 9 H 1.083490 2.144903 2.641030 3.094295 3.391624 10 H 2.144204 3.387560 4.549210 5.150217 3.866364 11 H 3.395192 3.866699 5.245939 6.027351 3.395422 12 H 3.867077 3.387058 4.530499 5.391762 2.145095 13 H 3.388246 2.137624 2.599497 3.466669 1.083156 14 H 4.034716 3.262609 2.025881 1.088853 4.185382 15 H 2.899254 2.669949 2.091944 1.094338 3.829049 16 H 3.557235 2.676458 2.085034 1.094922 3.247072 6 7 8 9 10 6 C 0.000000 7 C 1.391213 0.000000 8 C 2.406527 1.392160 0.000000 9 H 3.866672 3.400230 2.156745 0.000000 10 H 3.389871 2.150074 1.083731 2.481426 0.000000 11 H 2.150413 1.083207 2.150731 4.296138 2.478405 12 H 1.083703 2.149605 3.390268 4.950289 4.287564 13 H 2.161997 3.402463 3.865625 4.273521 4.949267 14 H 5.479402 5.974242 5.363464 3.881571 6.109582 15 H 4.842274 4.974279 4.145535 2.599126 4.728905 16 H 4.403518 4.987360 4.632780 3.772569 5.470213 11 12 13 14 15 11 H 0.000000 12 H 2.478890 0.000000 13 H 4.300461 2.489461 0.000000 14 H 7.044954 6.288821 4.144330 0.000000 15 H 5.982702 5.787899 4.213703 1.781232 0.000000 16 H 5.996981 5.119449 3.227446 1.783921 1.783733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8657063 1.5500172 1.2535163 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6978320108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000499 -0.001324 0.000116 Rot= 1.000000 0.000085 0.000019 0.000085 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) = -346.872579287 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000144729 0.000390956 -0.000043839 2 6 -0.000108647 -0.000677519 -0.000095411 3 8 -0.000072610 0.000482096 0.000410338 4 6 0.000054172 -0.000252858 -0.000287387 5 6 -0.000046618 0.000011708 0.000007936 6 6 0.000032668 -0.000015067 0.000029476 7 6 0.000027024 0.000004707 -0.000043676 8 6 -0.000036280 0.000010880 0.000027972 9 1 0.000003613 0.000010740 0.000003405 10 1 0.000005954 0.000006924 -0.000009935 11 1 -0.000000748 0.000005754 0.000000777 12 1 -0.000007032 0.000000023 0.000002465 13 1 -0.000010166 -0.000011950 0.000002408 14 1 0.000003779 -0.000000571 0.000007869 15 1 0.000006014 0.000014155 -0.000015539 16 1 0.000004149 0.000020022 0.000003141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677519 RMS 0.000159573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554117 RMS 0.000087059 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 10 out of 43 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= -9.38D-07 DEPred=-9.04D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.00D-03 DXMaxT set to 4.80D-01 ITU= 0 1 0 Eigenvalues --- 0.00334 0.01770 0.02091 0.02178 0.02200 Eigenvalues --- 0.02235 0.02248 0.02278 0.02584 0.02629 Eigenvalues --- 0.09826 0.10586 0.12653 0.14507 0.15257 Eigenvalues --- 0.15902 0.15998 0.16066 0.17834 0.18048 Eigenvalues --- 0.20481 0.21847 0.22602 0.24246 0.25658 Eigenvalues --- 0.33004 0.34047 0.34465 0.34965 0.35524 Eigenvalues --- 0.35613 0.35636 0.35903 0.36503 0.38869 Eigenvalues --- 0.40799 0.42895 0.45971 0.47387 0.48517 Eigenvalues --- 0.517281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.69959689D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04192 -0.04192 Iteration 1 RMS(Cart)= 0.00052348 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000004 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 2.63248 -0.00002 0.00000 -0.00004 -0.00004 2.63243 R2 2.62768 0.00001 0.00001 0.00002 0.00003 2.62770 R3 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 R4 2.60840 -0.00002 0.00000 -0.00007 -0.00008 2.60832 R5 2.62895 0.00003 0.00001 0.00008 0.00009 2.62904 R6 2.69693 -0.00006 -0.00003 -0.00015 -0.00018 2.69676 R7 2.05763 0.00000 0.00000 0.00002 0.00002 2.05765 R8 2.06800 0.00002 0.00001 0.00007 0.00008 2.06808 R9 2.06910 0.00002 0.00001 0.00004 0.00004 2.06914 R10 2.62956 -0.00003 -0.00001 -0.00008 -0.00008 2.62948 R11 2.04687 0.00000 0.00000 0.00000 0.00000 2.04687 R12 2.62901 0.00002 0.00001 0.00005 0.00006 2.62907 R13 2.04790 0.00001 0.00000 0.00002 0.00002 2.04792 R14 2.63080 -0.00003 -0.00001 -0.00006 -0.00007 2.63073 R15 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R16 2.04795 0.00001 0.00000 0.00001 0.00001 2.04797 A1 2.08874 -0.00001 0.00000 -0.00001 -0.00001 2.08872 A2 2.08551 0.00000 -0.00001 -0.00003 -0.00004 2.08547 A3 2.10882 0.00001 0.00002 0.00004 0.00005 2.10888 A4 2.10520 0.00000 -0.00001 0.00001 0.00000 2.10520 A5 2.09902 0.00001 0.00001 -0.00001 0.00000 2.09902 A6 2.07760 0.00000 0.00001 0.00000 0.00001 2.07761 A7 2.00642 -0.00001 -0.00004 0.00000 -0.00004 2.00638 A8 1.85848 0.00001 0.00000 0.00010 0.00010 1.85858 A9 1.94504 0.00000 0.00001 -0.00003 -0.00002 1.94502 A10 1.93449 0.00002 0.00001 0.00014 0.00015 1.93464 A11 1.90851 0.00000 0.00000 -0.00001 -0.00001 1.90850 A12 1.91202 -0.00001 -0.00001 -0.00007 -0.00008 1.91194 A13 1.90465 -0.00002 -0.00001 -0.00012 -0.00014 1.90451 A14 2.08972 -0.00001 -0.00001 0.00000 -0.00001 2.08971 A15 2.07684 0.00001 0.00002 0.00004 0.00006 2.07690 A16 2.11656 0.00000 -0.00001 -0.00004 -0.00005 2.11651 A17 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A18 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A19 2.09564 0.00000 0.00000 0.00000 -0.00001 2.09563 A20 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A21 2.09765 0.00000 0.00000 -0.00002 -0.00002 2.09763 A22 2.09677 0.00000 0.00000 0.00002 0.00002 2.09679 A23 2.10038 0.00000 0.00000 0.00002 0.00002 2.10039 A24 2.08778 -0.00001 0.00001 -0.00004 -0.00004 2.08774 A25 2.09497 0.00000 0.00000 0.00002 0.00002 2.09499 D1 3.09485 0.00009 0.00009 0.00004 0.00013 3.09498 D2 0.00986 -0.00008 -0.00005 0.00003 -0.00002 0.00985 D3 -0.03065 0.00010 0.00004 0.00002 0.00006 -0.03060 D4 -3.11564 -0.00007 -0.00010 0.00001 -0.00009 -3.11572 D5 -0.00670 0.00004 0.00001 0.00018 0.00019 -0.00651 D6 -3.13662 0.00002 0.00000 0.00004 0.00004 -3.13659 D7 3.11858 0.00003 0.00006 0.00020 0.00026 3.11884 D8 -0.01135 0.00001 0.00005 0.00006 0.00011 -0.01123 D9 1.34633 -0.00055 0.00000 0.00000 0.00000 1.34633 D10 -1.85118 -0.00038 0.00013 0.00001 0.00014 -1.85104 D11 -0.00488 0.00008 0.00005 -0.00016 -0.00011 -0.00499 D12 3.12451 0.00007 0.00002 -0.00014 -0.00011 3.12439 D13 -3.09076 -0.00009 -0.00009 -0.00017 -0.00025 -3.09101 D14 0.03863 -0.00010 -0.00011 -0.00014 -0.00026 0.03838 D15 -3.12410 0.00000 0.00014 -0.00144 -0.00130 -3.12540 D16 -1.04415 0.00000 0.00015 -0.00141 -0.00127 -1.04542 D17 1.08075 -0.00001 0.00015 -0.00150 -0.00135 1.07940 D18 -0.00331 -0.00003 -0.00001 0.00007 0.00007 -0.00324 D19 3.13629 -0.00002 -0.00001 0.00012 0.00011 3.13640 D20 -3.13242 -0.00002 0.00002 0.00005 0.00007 -3.13234 D21 0.00719 -0.00001 0.00001 0.00010 0.00011 0.00730 D22 0.00645 -0.00001 -0.00003 0.00013 0.00010 0.00655 D23 3.14073 0.00000 0.00000 -0.00003 -0.00003 3.14070 D24 -3.13314 -0.00002 -0.00002 0.00008 0.00006 -3.13308 D25 0.00114 -0.00001 0.00000 -0.00007 -0.00007 0.00107 D26 -0.00142 0.00001 0.00003 -0.00026 -0.00023 -0.00165 D27 3.12846 0.00002 0.00004 -0.00012 -0.00008 3.12838 D28 -3.13570 -0.00001 0.00000 -0.00010 -0.00010 -3.13580 D29 -0.00583 0.00001 0.00002 0.00003 0.00005 -0.00578 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002244 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-3.057302D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074175 -0.529479 -0.165338 2 6 0 0.057330 -0.401229 1.215522 3 8 0 1.243141 -0.727424 1.842089 4 6 0 2.279903 0.244597 1.712446 5 6 0 -1.028864 -0.005579 1.989577 6 6 0 -2.248569 0.268164 1.378389 7 6 0 -2.384292 0.151589 -0.001303 8 6 0 -1.294592 -0.248594 -0.769685 9 1 0 0.773152 -0.861711 -0.753223 10 1 0 -1.397190 -0.353171 -1.843475 11 1 0 -3.334925 0.364372 -0.474965 12 1 0 -3.094824 0.571546 1.983568 13 1 0 -0.908089 0.071933 3.063185 14 1 0 3.146067 -0.155558 2.237098 15 1 0 2.538837 0.415781 0.663009 16 1 0 1.982384 1.194764 2.168041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393024 0.000000 3 O 2.409204 1.380266 0.000000 4 C 3.109171 2.367246 1.427062 0.000000 5 C 2.414448 1.391229 2.388476 3.329764 0.000000 6 C 2.783400 2.406613 3.660362 4.540838 1.391462 7 C 2.414001 2.783486 4.162815 4.969939 2.413605 8 C 1.390521 2.406666 3.672972 4.379637 2.782659 9 H 1.083490 2.144855 2.640940 3.094146 3.391633 10 H 2.144201 3.387537 4.549153 5.150040 3.866364 11 H 3.395192 3.866689 5.245897 6.027055 3.395400 12 H 3.867088 3.387073 4.530483 5.391483 2.145064 13 H 3.388284 2.137703 2.599584 3.466641 1.083158 14 H 4.035031 3.262555 2.025880 1.088864 4.184950 15 H 2.899570 2.670328 2.091883 1.094380 3.829597 16 H 3.556277 2.675877 2.085073 1.094944 3.246581 6 7 8 9 10 6 C 0.000000 7 C 1.391244 0.000000 8 C 2.406519 1.392122 0.000000 9 H 3.866676 3.400237 2.156791 0.000000 10 H 3.389884 2.150058 1.083738 2.481461 0.000000 11 H 2.150428 1.083206 2.150708 4.296161 2.478408 12 H 1.083711 2.149636 3.390261 4.950302 4.287578 13 H 2.161929 3.402442 3.865620 4.273551 4.949268 14 H 5.478962 5.974081 5.363660 3.882189 6.109936 15 H 4.842811 4.974767 4.145984 2.599104 4.729277 16 H 4.402625 4.986194 4.631640 3.771620 5.468994 11 12 13 14 15 11 H 0.000000 12 H 2.478901 0.000000 13 H 4.300414 2.489377 0.000000 14 H 7.044776 6.288217 4.143712 0.000000 15 H 5.983202 5.788461 4.214306 1.781267 0.000000 16 H 5.995732 5.118640 3.227517 1.783899 1.783697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8655141 1.5501130 1.2535921 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7024242407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000003 0.000021 -0.000012 Rot= 1.000000 -0.000029 -0.000010 0.000002 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) = -346.872579319 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000138317 0.000389690 -0.000043980 2 6 -0.000147682 -0.000659831 -0.000085926 3 8 -0.000084086 0.000452791 0.000443301 4 6 0.000104329 -0.000202206 -0.000317066 5 6 -0.000012857 -0.000000667 0.000003908 6 6 0.000007821 -0.000007687 0.000005794 7 6 0.000008312 -0.000003032 -0.000016067 8 6 -0.000011338 0.000015878 0.000005172 9 1 -0.000001208 0.000006348 -0.000001042 10 1 0.000004121 0.000009053 -0.000005832 11 1 -0.000000577 0.000006503 -0.000000507 12 1 -0.000003981 -0.000003053 -0.000001195 13 1 -0.000001037 -0.000009966 0.000000232 14 1 -0.000002526 -0.000006958 0.000001433 15 1 0.000005823 0.000009302 0.000004023 16 1 -0.000003431 0.000003836 0.000007751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659831 RMS 0.000158121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550556 RMS 0.000085745 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 10 out of 43 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=-3.06D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.39D-03 DXMaxT set to 4.80D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00373 0.01769 0.02119 0.02175 0.02209 Eigenvalues --- 0.02235 0.02258 0.02373 0.02558 0.02625 Eigenvalues --- 0.09821 0.10575 0.12245 0.14150 0.14833 Eigenvalues --- 0.15879 0.15998 0.16109 0.17941 0.18349 Eigenvalues --- 0.20539 0.21819 0.22601 0.24289 0.25327 Eigenvalues --- 0.32118 0.33509 0.34084 0.34535 0.35498 Eigenvalues --- 0.35527 0.35640 0.35796 0.35922 0.36592 Eigenvalues --- 0.40938 0.42776 0.46115 0.47554 0.48561 Eigenvalues --- 0.528071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.88578356D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02076 -0.01525 -0.00552 Iteration 1 RMS(Cart)= 0.00007014 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 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 2.63243 -0.00001 0.00000 -0.00002 -0.00002 2.63241 R2 2.62770 0.00001 0.00000 0.00001 0.00002 2.62772 R3 2.04750 0.00000 0.00000 -0.00001 -0.00001 2.04749 R4 2.60832 0.00001 0.00000 0.00002 0.00002 2.60834 R5 2.62904 0.00001 0.00000 0.00003 0.00003 2.62907 R6 2.69676 -0.00002 -0.00001 -0.00007 -0.00007 2.69668 R7 2.05765 0.00000 0.00000 0.00000 0.00000 2.05766 R8 2.06808 0.00000 0.00000 0.00001 0.00001 2.06809 R9 2.06914 0.00001 0.00000 0.00003 0.00003 2.06917 R10 2.62948 0.00000 0.00000 -0.00002 -0.00002 2.62946 R11 2.04687 0.00000 0.00000 0.00000 0.00000 2.04687 R12 2.62907 0.00001 0.00000 0.00002 0.00002 2.62909 R13 2.04792 0.00000 0.00000 0.00001 0.00001 2.04792 R14 2.63073 -0.00001 0.00000 -0.00003 -0.00003 2.63070 R15 2.04696 0.00000 0.00000 0.00000 0.00000 2.04697 R16 2.04797 0.00000 0.00000 0.00001 0.00001 2.04798 A1 2.08872 0.00000 0.00000 0.00001 0.00000 2.08873 A2 2.08547 0.00000 0.00000 0.00000 0.00000 2.08547 A3 2.10888 0.00000 0.00000 -0.00001 0.00000 2.10887 A4 2.10520 0.00000 0.00000 0.00002 0.00002 2.10522 A5 2.09902 0.00001 0.00000 -0.00001 0.00000 2.09902 A6 2.07761 0.00000 0.00000 -0.00002 -0.00002 2.07759 A7 2.00638 0.00001 -0.00001 0.00002 0.00002 2.00640 A8 1.85858 0.00000 0.00000 -0.00001 -0.00001 1.85857 A9 1.94502 0.00001 0.00000 0.00008 0.00008 1.94511 A10 1.93464 0.00000 0.00000 0.00001 0.00002 1.93466 A11 1.90850 0.00000 0.00000 -0.00002 -0.00002 1.90847 A12 1.91194 0.00000 0.00000 -0.00001 -0.00001 1.91193 A13 1.90451 -0.00001 0.00000 -0.00005 -0.00006 1.90445 A14 2.08971 -0.00001 0.00000 -0.00001 -0.00001 2.08970 A15 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A16 2.11651 0.00000 0.00000 0.00001 0.00000 2.11652 A17 2.09974 0.00000 0.00000 0.00001 0.00001 2.09975 A18 2.08781 0.00000 0.00000 0.00001 0.00001 2.08782 A19 2.09563 0.00000 0.00000 -0.00002 -0.00002 2.09562 A20 2.08874 0.00000 0.00000 -0.00001 -0.00001 2.08873 A21 2.09763 0.00000 0.00000 -0.00001 -0.00001 2.09762 A22 2.09679 0.00000 0.00000 0.00002 0.00002 2.09681 A23 2.10039 0.00000 0.00000 0.00000 0.00000 2.10040 A24 2.08774 0.00000 0.00000 -0.00002 -0.00002 2.08772 A25 2.09499 0.00000 0.00000 0.00001 0.00001 2.09501 D1 3.09498 0.00009 0.00001 -0.00003 -0.00002 3.09496 D2 0.00985 -0.00008 -0.00001 0.00005 0.00004 0.00989 D3 -0.03060 0.00010 0.00001 -0.00001 0.00000 -0.03060 D4 -3.11572 -0.00007 -0.00002 0.00007 0.00006 -3.11567 D5 -0.00651 0.00003 0.00001 -0.00005 -0.00005 -0.00656 D6 -3.13659 0.00002 0.00000 0.00002 0.00002 -3.13657 D7 3.11884 0.00002 0.00001 -0.00008 -0.00006 3.11878 D8 -0.01123 0.00001 0.00001 -0.00001 0.00000 -0.01123 D9 1.34633 -0.00055 0.00000 0.00000 0.00000 1.34633 D10 -1.85104 -0.00038 0.00002 -0.00008 -0.00006 -1.85110 D11 -0.00499 0.00008 0.00000 -0.00002 -0.00001 -0.00501 D12 3.12439 0.00007 0.00000 -0.00005 -0.00005 3.12434 D13 -3.09101 -0.00009 -0.00002 0.00006 0.00005 -3.09096 D14 0.03838 -0.00010 -0.00002 0.00003 0.00001 0.03839 D15 -3.12540 0.00000 -0.00001 0.00018 0.00017 -3.12523 D16 -1.04542 0.00000 -0.00001 0.00019 0.00018 -1.04523 D17 1.07940 0.00000 -0.00001 0.00019 0.00018 1.07958 D18 -0.00324 -0.00003 0.00000 -0.00002 -0.00002 -0.00326 D19 3.13640 -0.00002 0.00000 0.00002 0.00002 3.13642 D20 -3.13234 -0.00002 0.00000 0.00002 0.00002 -3.13232 D21 0.00730 -0.00001 0.00000 0.00005 0.00006 0.00736 D22 0.00655 -0.00002 0.00000 0.00002 0.00001 0.00656 D23 3.14070 0.00001 0.00000 0.00002 0.00002 3.14072 D24 -3.13308 -0.00003 0.00000 -0.00002 -0.00002 -3.13311 D25 0.00107 -0.00001 0.00000 -0.00001 -0.00001 0.00105 D26 -0.00165 0.00002 0.00000 0.00002 0.00002 -0.00163 D27 3.12838 0.00003 0.00000 -0.00005 -0.00005 3.12833 D28 -3.13580 0.00000 0.00000 0.00001 0.00001 -3.13579 D29 -0.00578 0.00000 0.00000 -0.00006 -0.00005 -0.00583 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-3.369096D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3905 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3803 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3912 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4271 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0889 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0944 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0949 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3915 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0832 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3912 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3921 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6751 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.4886 -DE/DX = 0.0 ! ! A3 A(8,1,9) 120.8298 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.619 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.2651 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.0382 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.9571 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.4887 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.4415 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.8466 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3488 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5462 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.1204 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.7314 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.9976 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.2672 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.3063 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.6225 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.071 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6758 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1855 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1373 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.3436 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6188 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0343 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.329 -DE/DX = 0.0001 ! ! D2 D(8,1,2,5) 0.5642 -DE/DX = -0.0001 ! ! D3 D(9,1,2,3) -1.753 -DE/DX = 0.0001 ! ! D4 D(9,1,2,5) -178.5178 -DE/DX = -0.0001 ! ! D5 D(2,1,8,7) -0.3732 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.7131 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) 178.6963 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) -0.6436 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 77.139 -DE/DX = -0.0006 ! ! D10 D(5,2,3,4) -106.0569 -DE/DX = -0.0004 ! ! D11 D(1,2,5,6) -0.2861 -DE/DX = 0.0001 ! ! D12 D(1,2,5,13) 179.0145 -DE/DX = 0.0001 ! ! D13 D(3,2,5,6) -177.1018 -DE/DX = -0.0001 ! ! D14 D(3,2,5,13) 2.1988 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -179.0722 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -59.8979 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.8451 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.1857 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) 179.7025 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -179.47 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.4182 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.3753 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.9489 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.5125 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) 0.0611 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.0944 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 179.2428 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) -179.6682 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03811691 RMS(Int)= 0.01146961 Iteration 2 RMS(Cart)= 0.00103130 RMS(Int)= 0.01144116 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.01144116 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01144116 Iteration 1 RMS(Cart)= 0.01570526 RMS(Int)= 0.00468506 Iteration 2 RMS(Cart)= 0.00644721 RMS(Int)= 0.00522017 Iteration 3 RMS(Cart)= 0.00264055 RMS(Int)= 0.00569931 Iteration 4 RMS(Cart)= 0.00108080 RMS(Int)= 0.00592756 Iteration 5 RMS(Cart)= 0.00044229 RMS(Int)= 0.00602560 Iteration 6 RMS(Cart)= 0.00018098 RMS(Int)= 0.00606644 Iteration 7 RMS(Cart)= 0.00007406 RMS(Int)= 0.00608327 Iteration 8 RMS(Cart)= 0.00003030 RMS(Int)= 0.00609018 Iteration 9 RMS(Cart)= 0.00001240 RMS(Int)= 0.00609301 Iteration 10 RMS(Cart)= 0.00000507 RMS(Int)= 0.00609417 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00609464 Iteration 12 RMS(Cart)= 0.00000085 RMS(Int)= 0.00609484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093156 -0.559866 -0.203936 2 6 0 0.077054 -0.395618 1.169332 3 8 0 1.263962 -0.750286 1.778182 4 6 0 2.274904 0.257197 1.759035 5 6 0 -0.992116 0.013939 1.960441 6 6 0 -2.222677 0.289493 1.372263 7 6 0 -2.390852 0.151492 -0.001512 8 6 0 -1.324016 -0.277040 -0.785851 9 1 0 0.734382 -0.919106 -0.804067 10 1 0 -1.453386 -0.404997 -1.854252 11 1 0 -3.350204 0.364487 -0.457191 12 1 0 -3.052801 0.608751 1.991500 13 1 0 -0.848679 0.103462 3.030344 14 1 0 3.145593 -0.169634 2.254464 15 1 0 2.541399 0.537543 0.734852 16 1 0 1.945885 1.150183 2.301330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393490 0.000000 3 O 2.409735 1.380304 0.000000 4 C 3.182539 2.367374 1.427372 0.000000 5 C 2.412863 1.391659 2.388963 3.282248 0.000000 6 C 2.782206 2.408178 3.660951 4.514295 1.391461 7 C 2.413796 2.785815 4.163914 4.987983 2.413430 8 C 1.390551 2.408277 3.673671 4.440054 2.781537 9 H 1.083527 2.144859 2.641394 3.213470 3.390261 10 H 2.144236 3.388863 4.549481 5.233974 3.865250 11 H 3.395132 3.869035 5.246917 6.046900 3.395351 12 H 3.865890 3.388320 4.530666 5.344349 2.145039 13 H 3.386943 2.137622 2.600010 3.375889 1.083181 14 H 4.084790 3.262593 2.025965 1.088914 4.152202 15 H 3.004415 2.670685 2.092579 1.094790 3.776501 16 H 3.654902 2.676462 2.085781 1.095336 3.168455 6 7 8 9 10 6 C 0.000000 7 C 1.390894 0.000000 8 C 2.405412 1.391749 0.000000 9 H 3.865400 3.399612 2.156289 0.000000 10 H 3.388882 2.149690 1.083785 2.480630 0.000000 11 H 2.150313 1.083221 2.150584 4.295553 2.478266 12 H 1.083737 2.149270 3.389248 4.948969 4.286680 13 H 2.161413 3.401875 3.864462 4.272521 4.948078 14 H 5.459615 5.987050 5.406705 3.966139 6.171511 15 H 4.812924 5.001836 4.232909 2.784853 4.852849 16 H 4.356703 5.010763 4.718040 3.923415 5.589497 11 12 13 14 15 11 H 0.000000 12 H 2.478750 0.000000 13 H 4.299844 2.488507 0.000000 14 H 7.059301 6.252609 4.078086 0.000000 15 H 6.013476 5.734049 4.117079 1.781676 0.000000 16 H 6.022899 5.037460 3.071917 1.784212 1.784326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8826340 1.5413845 1.2505052 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4881597150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.18D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.003009 -0.008513 -0.031520 Rot= 0.999998 0.000663 -0.001649 0.000822 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872352128 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.001809202 0.001493183 0.000107131 2 6 -0.003225285 -0.004639383 0.000663338 3 8 0.001234212 0.001252205 -0.001054249 4 6 -0.000098049 0.000164516 0.000079666 5 6 0.000270529 0.001666762 -0.000269429 6 6 0.000104563 0.000489914 0.000502079 7 6 0.000005143 -0.000210228 -0.000165148 8 6 -0.000110194 0.000056758 -0.000108216 9 1 0.000207062 0.000081452 0.000201448 10 1 0.000059596 -0.000024647 0.000039363 11 1 -0.000002245 0.000015810 0.000013173 12 1 -0.000022159 -0.000085883 0.000020931 13 1 -0.000149496 -0.000069747 0.000103100 14 1 -0.000016724 0.000079190 0.000075410 15 1 -0.000284125 -0.000173207 -0.000053176 16 1 0.000217971 -0.000096695 -0.000155422 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639383 RMS 0.000978956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961515 RMS 0.000485149 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 11 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.01770 0.02120 0.02176 0.02209 Eigenvalues --- 0.02235 0.02258 0.02374 0.02558 0.02625 Eigenvalues --- 0.09821 0.10575 0.12245 0.14149 0.14832 Eigenvalues --- 0.15879 0.15997 0.16109 0.17940 0.18348 Eigenvalues --- 0.20519 0.21818 0.22585 0.24266 0.25305 Eigenvalues --- 0.32115 0.33500 0.34083 0.34535 0.35498 Eigenvalues --- 0.35527 0.35640 0.35795 0.35922 0.36592 Eigenvalues --- 0.40941 0.42768 0.46112 0.47552 0.48559 Eigenvalues --- 0.527991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48101589D-04 EMin= 3.73261959D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02034642 RMS(Int)= 0.00021521 Iteration 2 RMS(Cart)= 0.00030046 RMS(Int)= 0.00009920 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009920 Iteration 1 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000406 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63331 -0.00094 0.00000 -0.00260 -0.00256 2.63075 R2 2.62776 0.00010 0.00000 0.00054 0.00054 2.62830 R3 2.04757 0.00002 0.00000 -0.00016 -0.00016 2.04740 R4 2.60840 0.00009 0.00000 0.00185 0.00185 2.61025 R5 2.62985 0.00020 0.00000 -0.00023 -0.00019 2.62966 R6 2.69734 -0.00013 0.00000 -0.00115 -0.00115 2.69619 R7 2.05775 -0.00001 0.00000 -0.00002 -0.00002 2.05773 R8 2.06885 -0.00006 0.00000 0.00010 0.00010 2.06895 R9 2.06988 -0.00022 0.00000 -0.00019 -0.00019 2.06970 R10 2.62948 -0.00022 0.00000 -0.00027 -0.00026 2.62922 R11 2.04691 0.00008 0.00000 0.00027 0.00027 2.04718 R12 2.62841 0.00043 0.00000 0.00129 0.00126 2.62967 R13 2.04797 0.00000 0.00000 0.00002 0.00002 2.04799 R14 2.63002 0.00029 0.00000 0.00013 0.00009 2.63012 R15 2.04699 0.00000 0.00000 0.00007 0.00007 2.04706 R16 2.04806 -0.00004 0.00000 -0.00002 -0.00002 2.04804 A1 2.09042 -0.00034 0.00000 -0.00166 -0.00161 2.08881 A2 2.08475 -0.00012 0.00000 -0.00255 -0.00258 2.08217 A3 2.10795 0.00046 0.00000 0.00416 0.00412 2.11207 A4 2.10533 -0.00196 0.00000 -0.00862 -0.00906 2.09627 A5 2.09562 0.00081 0.00000 0.00455 0.00427 2.09990 A6 2.07773 0.00129 0.00000 0.00857 0.00816 2.08588 A7 2.00616 -0.00073 0.00000 -0.00574 -0.00574 2.00042 A8 1.85828 0.00016 0.00000 0.00087 0.00087 1.85915 A9 1.94518 -0.00058 0.00000 -0.00264 -0.00264 1.94254 A10 1.93483 0.00034 0.00000 0.00231 0.00231 1.93714 A11 1.90855 0.00017 0.00000 0.00123 0.00123 1.90978 A12 1.91186 -0.00010 0.00000 -0.00034 -0.00034 1.91152 A13 1.90447 0.00001 0.00000 -0.00134 -0.00134 1.90313 A14 2.09142 -0.00029 0.00000 -0.00242 -0.00236 2.08905 A15 2.07611 0.00028 0.00000 0.00234 0.00230 2.07841 A16 2.11562 0.00001 0.00000 0.00005 0.00001 2.11563 A17 2.09993 -0.00026 0.00000 -0.00053 -0.00054 2.09939 A18 2.08773 0.00012 0.00000 0.00068 0.00068 2.08841 A19 2.09552 0.00014 0.00000 -0.00014 -0.00014 2.09538 A20 2.08805 0.00017 0.00000 0.00151 0.00145 2.08950 A21 2.09794 -0.00010 0.00000 -0.00114 -0.00112 2.09682 A22 2.09712 -0.00006 0.00000 -0.00030 -0.00028 2.09684 A23 2.10053 -0.00006 0.00000 -0.00081 -0.00083 2.09969 A24 2.08769 -0.00003 0.00000 0.00038 0.00038 2.08807 A25 2.09488 0.00010 0.00000 0.00048 0.00049 2.09537 D1 3.07029 0.00091 0.00000 0.02768 0.02747 3.09776 D2 0.03148 -0.00076 0.00000 -0.02393 -0.02394 0.00754 D3 -0.05813 0.00097 0.00000 0.03185 0.03167 -0.02646 D4 -3.09693 -0.00070 0.00000 -0.01976 -0.01974 -3.11667 D5 -0.01522 0.00034 0.00000 0.01148 0.01142 -0.00380 D6 3.14083 0.00023 0.00000 0.00770 0.00769 -3.13466 D7 3.11301 0.00028 0.00000 0.00720 0.00709 3.12011 D8 -0.01412 0.00016 0.00000 0.00343 0.00337 -0.01075 D9 1.49592 -0.00122 0.00000 0.00000 0.00000 1.49592 D10 -1.74742 0.00040 0.00000 0.05086 0.05079 -1.69663 D11 -0.02655 0.00068 0.00000 0.02150 0.02155 -0.00500 D12 3.10579 0.00055 0.00000 0.01658 0.01668 3.12247 D13 -3.06697 -0.00077 0.00000 -0.02829 -0.02855 -3.09552 D14 0.06537 -0.00090 0.00000 -0.03320 -0.03342 0.03195 D15 -3.12523 0.00003 0.00000 -0.00764 -0.00764 -3.13287 D16 -1.04527 0.00002 0.00000 -0.00709 -0.00709 -1.05237 D17 1.07974 -0.00013 0.00000 -0.00902 -0.00903 1.07071 D18 0.00529 -0.00018 0.00000 -0.00658 -0.00660 -0.00131 D19 -3.14097 -0.00023 0.00000 -0.00643 -0.00641 3.13580 D20 -3.12683 -0.00005 0.00000 -0.00156 -0.00164 -3.12847 D21 0.01009 -0.00010 0.00000 -0.00141 -0.00145 0.00865 D22 0.01092 -0.00025 0.00000 -0.00593 -0.00590 0.00502 D23 3.13934 -0.00002 0.00000 -0.00033 -0.00031 3.13902 D24 -3.12599 -0.00020 0.00000 -0.00609 -0.00609 -3.13208 D25 0.00243 0.00003 0.00000 -0.00049 -0.00051 0.00192 D26 -0.00593 0.00017 0.00000 0.00347 0.00348 -0.00245 D27 3.12115 0.00028 0.00000 0.00726 0.00722 3.12836 D28 -3.13435 -0.00006 0.00000 -0.00212 -0.00210 -3.13645 D29 -0.00728 0.00006 0.00000 0.00166 0.00164 -0.00564 Item Value Threshold Converged? Maximum Force 0.001961 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.069340 0.001800 NO RMS Displacement 0.020385 0.001200 NO Predicted change in Energy=-1.252343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090477 -0.576111 -0.202260 2 6 0 0.073982 -0.428285 1.172199 3 8 0 1.272943 -0.769433 1.767229 4 6 0 2.257360 0.263250 1.755300 5 6 0 -0.985252 0.005196 1.963747 6 6 0 -2.211453 0.297088 1.374673 7 6 0 -2.380470 0.158669 0.000369 8 6 0 -1.318139 -0.279593 -0.784794 9 1 0 0.738248 -0.936933 -0.799640 10 1 0 -1.447338 -0.401093 -1.853957 11 1 0 -3.336897 0.384304 -0.455467 12 1 0 -3.037553 0.629466 1.992403 13 1 0 -0.840460 0.096094 3.033495 14 1 0 3.140807 -0.145446 2.243354 15 1 0 2.510801 0.559283 0.732164 16 1 0 1.909192 1.143545 2.306119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392133 0.000000 3 O 2.403159 1.381286 0.000000 4 C 3.170002 2.363338 1.426763 0.000000 5 C 2.414565 1.391557 2.395436 3.259536 0.000000 6 C 2.783474 2.406319 3.665048 4.485121 1.391322 7 C 2.413509 2.782451 4.163002 4.959858 2.413512 8 C 1.390835 2.406227 3.669669 4.419384 2.783234 9 H 1.083440 2.141990 2.627313 3.205599 3.390335 10 H 2.144716 3.387148 4.544072 5.214679 3.866970 11 H 3.394959 3.865707 5.246152 6.016466 3.395078 12 H 3.867198 3.387215 4.537400 5.312856 2.145338 13 H 3.388870 2.139065 2.611328 3.355326 1.083323 14 H 4.075254 3.260796 2.026073 1.088902 4.138265 15 H 2.988129 2.665897 2.090249 1.094841 3.747826 16 H 3.639761 2.669161 2.086791 1.095236 3.129036 6 7 8 9 10 6 C 0.000000 7 C 1.391559 0.000000 8 C 2.407045 1.391797 0.000000 9 H 3.866675 3.400994 2.158945 0.000000 10 H 3.390484 2.150022 1.083774 2.485054 0.000000 11 H 2.150266 1.083259 2.150488 4.297782 2.478519 12 H 1.083748 2.149793 3.390516 4.950332 4.287812 13 H 2.161414 3.402264 3.866348 4.272281 4.950019 14 H 5.440325 5.967241 5.391649 3.957089 6.156654 15 H 4.772970 4.961910 4.203053 2.779754 4.824646 16 H 4.308572 4.968668 4.689854 3.917300 5.564031 11 12 13 14 15 11 H 0.000000 12 H 2.478262 0.000000 13 H 4.299781 2.489092 0.000000 14 H 7.037394 6.231822 4.066098 0.000000 15 H 5.969644 5.690111 4.091652 1.782483 0.000000 16 H 5.976977 4.983271 3.030976 1.783904 1.783432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8480124 1.5504912 1.2585660 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7425628223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.18D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.004127 -0.010535 -0.001124 Rot= 1.000000 -0.000323 -0.000280 0.000730 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872479947 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000100586 0.000116209 -0.000104732 2 6 -0.000047699 -0.000459693 0.000136632 3 8 -0.000323176 0.000171777 0.000001527 4 6 0.000224333 0.000249964 0.000007431 5 6 0.000083419 0.000030597 0.000021220 6 6 0.000008797 0.000044624 -0.000002814 7 6 -0.000061314 0.000093030 0.000044298 8 6 -0.000000844 -0.000122401 -0.000088923 9 1 0.000034166 0.000079111 -0.000011246 10 1 -0.000001453 0.000055734 0.000026373 11 1 0.000018454 -0.000007440 -0.000006971 12 1 0.000022024 -0.000028050 -0.000001424 13 1 -0.000037991 0.000010029 -0.000010869 14 1 0.000020595 0.000026873 0.000032922 15 1 -0.000089728 -0.000121249 -0.000022648 16 1 0.000049829 -0.000139115 -0.000020775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459693 RMS 0.000114004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258944 RMS 0.000066926 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 11 out of 43 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=-1.25D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 8.0709D-01 2.8336D-01 Trust test= 1.02D+00 RLast= 9.45D-02 DXMaxT set to 4.80D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01780 0.02120 0.02185 0.02195 Eigenvalues --- 0.02235 0.02264 0.02302 0.02562 0.02627 Eigenvalues --- 0.09829 0.10571 0.12260 0.14163 0.14772 Eigenvalues --- 0.15882 0.15998 0.16103 0.17945 0.18198 Eigenvalues --- 0.20595 0.21820 0.22579 0.24289 0.25394 Eigenvalues --- 0.32234 0.33527 0.34060 0.34534 0.35501 Eigenvalues --- 0.35527 0.35640 0.35816 0.35922 0.36595 Eigenvalues --- 0.40979 0.42800 0.46122 0.47554 0.48553 Eigenvalues --- 0.527821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28896814D-06 EMin= 3.73244424D-03 Quartic linear search produced a step of 0.03079. Iteration 1 RMS(Cart)= 0.00079040 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000316 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63075 0.00009 -0.00008 0.00032 0.00024 2.63099 R2 2.62830 0.00004 0.00002 0.00008 0.00010 2.62840 R3 2.04740 0.00001 -0.00001 0.00001 0.00001 2.04741 R4 2.61025 -0.00016 0.00006 -0.00036 -0.00030 2.60995 R5 2.62966 -0.00003 -0.00001 -0.00011 -0.00011 2.62955 R6 2.69619 0.00017 -0.00004 0.00072 0.00069 2.69688 R7 2.05773 0.00002 0.00000 0.00001 0.00001 2.05773 R8 2.06895 -0.00003 0.00000 -0.00014 -0.00014 2.06881 R9 2.06970 -0.00014 -0.00001 -0.00045 -0.00046 2.06924 R10 2.62922 -0.00002 -0.00001 0.00004 0.00003 2.62925 R11 2.04718 -0.00001 0.00001 -0.00003 -0.00003 2.04716 R12 2.62967 0.00000 0.00004 -0.00006 -0.00003 2.62964 R13 2.04799 -0.00003 0.00000 -0.00007 -0.00007 2.04791 R14 2.63012 0.00008 0.00000 0.00022 0.00022 2.63034 R15 2.04706 -0.00002 0.00000 -0.00004 -0.00004 2.04703 R16 2.04804 -0.00003 0.00000 -0.00009 -0.00009 2.04795 A1 2.08881 -0.00004 -0.00005 -0.00006 -0.00011 2.08870 A2 2.08217 0.00001 -0.00008 0.00014 0.00006 2.08223 A3 2.11207 0.00003 0.00013 -0.00005 0.00007 2.11214 A4 2.09627 0.00000 -0.00028 0.00019 -0.00011 2.09617 A5 2.09990 0.00004 0.00013 0.00002 0.00015 2.10004 A6 2.08588 -0.00003 0.00025 -0.00020 0.00004 2.08592 A7 2.00042 0.00006 -0.00018 0.00033 0.00016 2.00058 A8 1.85915 0.00009 0.00003 0.00028 0.00031 1.85946 A9 1.94254 -0.00023 -0.00008 -0.00133 -0.00141 1.94113 A10 1.93714 0.00002 0.00007 -0.00014 -0.00007 1.93707 A11 1.90978 0.00005 0.00004 0.00028 0.00032 1.91010 A12 1.91152 -0.00003 -0.00001 0.00009 0.00008 1.91160 A13 1.90313 0.00010 -0.00004 0.00082 0.00077 1.90390 A14 2.08905 -0.00001 -0.00007 0.00000 -0.00007 2.08899 A15 2.07841 0.00004 0.00007 0.00012 0.00019 2.07860 A16 2.11563 -0.00003 0.00000 -0.00011 -0.00011 2.11552 A17 2.09939 0.00002 -0.00002 0.00008 0.00006 2.09945 A18 2.08841 -0.00003 0.00002 -0.00016 -0.00014 2.08828 A19 2.09538 0.00001 0.00000 0.00008 0.00007 2.09545 A20 2.08950 0.00001 0.00004 -0.00001 0.00003 2.08953 A21 2.09682 0.00001 -0.00003 0.00012 0.00009 2.09691 A22 2.09684 -0.00002 -0.00001 -0.00011 -0.00012 2.09672 A23 2.09969 -0.00002 -0.00003 -0.00003 -0.00006 2.09964 A24 2.08807 0.00003 0.00001 0.00017 0.00018 2.08825 A25 2.09537 -0.00001 0.00002 -0.00012 -0.00011 2.09526 D1 3.09776 0.00006 0.00085 -0.00020 0.00064 3.09840 D2 0.00754 -0.00006 -0.00074 -0.00052 -0.00126 0.00628 D3 -0.02646 0.00003 0.00097 -0.00190 -0.00093 -0.02738 D4 -3.11667 -0.00009 -0.00061 -0.00222 -0.00283 -3.11950 D5 -0.00380 0.00004 0.00035 0.00082 0.00117 -0.00263 D6 -3.13466 -0.00001 0.00024 -0.00107 -0.00084 -3.13550 D7 3.12011 0.00007 0.00022 0.00255 0.00277 3.12288 D8 -0.01075 0.00002 0.00010 0.00066 0.00076 -0.00999 D9 1.49592 -0.00026 0.00000 0.00000 0.00000 1.49592 D10 -1.69663 -0.00013 0.00156 0.00033 0.00189 -1.69474 D11 -0.00500 0.00005 0.00066 0.00005 0.00072 -0.00428 D12 3.12247 0.00005 0.00051 0.00053 0.00105 3.12352 D13 -3.09552 -0.00008 -0.00088 -0.00028 -0.00116 -3.09668 D14 0.03195 -0.00007 -0.00103 0.00020 -0.00083 0.03112 D15 -3.13287 0.00001 -0.00024 -0.00034 -0.00058 -3.13345 D16 -1.05237 0.00000 -0.00022 -0.00057 -0.00079 -1.05316 D17 1.07071 -0.00002 -0.00028 -0.00055 -0.00082 1.06989 D18 -0.00131 -0.00001 -0.00020 0.00011 -0.00009 -0.00140 D19 3.13580 -0.00002 -0.00020 -0.00015 -0.00035 3.13546 D20 -3.12847 -0.00002 -0.00005 -0.00038 -0.00043 -3.12890 D21 0.00865 -0.00002 -0.00004 -0.00064 -0.00069 0.00796 D22 0.00502 -0.00001 -0.00018 0.00019 0.00001 0.00502 D23 3.13902 0.00000 -0.00001 -0.00001 -0.00002 3.13901 D24 -3.13208 -0.00001 -0.00019 0.00045 0.00026 -3.13182 D25 0.00192 0.00000 -0.00002 0.00026 0.00024 0.00217 D26 -0.00245 0.00000 0.00011 -0.00066 -0.00055 -0.00299 D27 3.12836 0.00004 0.00022 0.00125 0.00147 3.12983 D28 -3.13645 -0.00001 -0.00006 -0.00046 -0.00053 -3.13698 D29 -0.00564 0.00003 0.00005 0.00144 0.00149 -0.00415 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002453 0.001800 NO RMS Displacement 0.000790 0.001200 YES Predicted change in Energy=-7.597828D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090491 -0.576962 -0.202394 2 6 0 0.073854 -0.429583 1.172253 3 8 0 1.273000 -0.770021 1.766946 4 6 0 2.256992 0.263574 1.755512 5 6 0 -0.984917 0.004837 1.963803 6 6 0 -2.210991 0.297368 1.374739 7 6 0 -2.380273 0.158756 0.000502 8 6 0 -1.318263 -0.280401 -0.784800 9 1 0 0.738765 -0.936032 -0.800102 10 1 0 -1.447418 -0.400697 -1.854058 11 1 0 -3.336567 0.384865 -0.455334 12 1 0 -3.036792 0.630165 1.992577 13 1 0 -0.839997 0.096315 3.033471 14 1 0 3.140685 -0.144312 2.243807 15 1 0 2.509762 0.558692 0.732023 16 1 0 1.907946 1.143436 2.305988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392259 0.000000 3 O 2.403057 1.381126 0.000000 4 C 3.170265 2.363631 1.427127 0.000000 5 C 2.414726 1.391499 2.395276 3.258881 0.000000 6 C 2.783581 2.406237 3.664879 4.484307 1.391340 7 C 2.413617 2.782424 4.162854 4.959363 2.413558 8 C 1.390888 2.406305 3.669575 4.419451 2.783398 9 H 1.083444 2.142144 2.627300 3.205501 3.390500 10 H 2.144834 3.387279 4.544089 5.214682 3.867095 11 H 3.395010 3.865661 5.245988 6.015850 3.395129 12 H 3.867265 3.387051 4.537150 5.311754 2.145239 13 H 3.389083 2.139117 2.611394 3.354474 1.083309 14 H 4.075731 3.261144 2.026612 1.088905 4.137782 15 H 2.987334 2.665359 2.089528 1.094769 3.746575 16 H 3.639437 2.669014 2.086873 1.094995 3.127644 6 7 8 9 10 6 C 0.000000 7 C 1.391545 0.000000 8 C 2.407154 1.391914 0.000000 9 H 3.866817 3.401165 2.159039 0.000000 10 H 3.390497 2.150023 1.083727 2.485317 0.000000 11 H 2.150289 1.083240 2.150506 4.297902 2.478390 12 H 1.083709 2.149792 3.390619 4.950440 4.287818 13 H 2.161351 3.402242 3.866503 4.272530 4.950143 14 H 5.439742 5.967013 5.391957 3.957452 6.157022 15 H 4.771466 4.960596 4.202214 2.778136 4.823641 16 H 4.306820 4.967261 4.689212 3.916500 5.563164 11 12 13 14 15 11 H 0.000000 12 H 2.478367 0.000000 13 H 4.299753 2.488847 0.000000 14 H 7.037057 6.230902 4.065378 0.000000 15 H 5.968215 5.688441 4.090396 1.782630 0.000000 16 H 5.975386 4.981175 3.029337 1.783761 1.783669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8466496 1.5506861 1.2587407 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7424756561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.18D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000048 -0.000720 -0.000035 Rot= 1.000000 0.000038 -0.000010 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) = -346.872480718 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000022062 0.000154590 -0.000049404 2 6 0.000028800 -0.000294071 0.000002964 3 8 -0.000130925 0.000159053 0.000161123 4 6 0.000062171 -0.000024807 -0.000155091 5 6 0.000007586 0.000003441 -0.000006918 6 6 0.000011330 0.000001438 -0.000001743 7 6 -0.000004900 0.000001872 0.000008288 8 6 0.000026307 0.000029854 0.000002298 9 1 0.000004943 0.000001607 0.000007038 10 1 -0.000004496 0.000008522 0.000001867 11 1 0.000004484 -0.000001883 -0.000004470 12 1 -0.000001377 0.000002626 0.000000464 13 1 -0.000025946 -0.000008916 -0.000003596 14 1 -0.000005496 -0.000004851 0.000019877 15 1 -0.000004310 -0.000005820 0.000000929 16 1 0.000009767 -0.000022653 0.000016374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294071 RMS 0.000066986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223974 RMS 0.000036908 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 11 out of 43 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= -7.72D-07 DEPred=-7.60D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.32D-03 DXMaxT set to 4.80D-01 ITU= 0 1 0 Eigenvalues --- 0.00375 0.01795 0.02102 0.02174 0.02207 Eigenvalues --- 0.02237 0.02257 0.02399 0.02578 0.02624 Eigenvalues --- 0.09827 0.10614 0.12181 0.14023 0.14698 Eigenvalues --- 0.15831 0.15992 0.16025 0.17950 0.18318 Eigenvalues --- 0.20483 0.21820 0.22740 0.24296 0.25372 Eigenvalues --- 0.31504 0.33528 0.34086 0.34532 0.35500 Eigenvalues --- 0.35534 0.35641 0.35745 0.35922 0.36387 Eigenvalues --- 0.40811 0.42818 0.46024 0.47551 0.48533 Eigenvalues --- 0.523641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.32660074D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01653 -0.01653 Iteration 1 RMS(Cart)= 0.00015097 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63099 0.00001 0.00000 0.00003 0.00003 2.63102 R2 2.62840 -0.00001 0.00000 -0.00002 -0.00002 2.62838 R3 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R4 2.60995 -0.00008 0.00000 -0.00018 -0.00018 2.60977 R5 2.62955 0.00001 0.00000 0.00004 0.00004 2.62959 R6 2.69688 0.00002 0.00001 0.00007 0.00008 2.69696 R7 2.05773 0.00000 0.00000 0.00000 0.00000 2.05774 R8 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 R9 2.06924 -0.00001 -0.00001 -0.00003 -0.00004 2.06920 R10 2.62925 -0.00001 0.00000 -0.00003 -0.00003 2.62922 R11 2.04716 -0.00001 0.00000 -0.00002 -0.00002 2.04714 R12 2.62964 -0.00001 0.00000 -0.00002 -0.00002 2.62962 R13 2.04791 0.00000 0.00000 0.00001 0.00001 2.04792 R14 2.63034 0.00000 0.00000 -0.00001 -0.00001 2.63033 R15 2.04703 0.00000 0.00000 -0.00001 -0.00001 2.04702 R16 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 A1 2.08870 0.00000 0.00000 0.00001 0.00001 2.08871 A2 2.08223 -0.00001 0.00000 -0.00006 -0.00006 2.08217 A3 2.11214 0.00001 0.00000 0.00005 0.00005 2.11219 A4 2.09617 0.00002 0.00000 0.00007 0.00007 2.09624 A5 2.10004 -0.00001 0.00000 -0.00006 -0.00006 2.09998 A6 2.08592 -0.00001 0.00000 0.00000 0.00000 2.08592 A7 2.00058 0.00000 0.00000 0.00000 0.00001 2.00058 A8 1.85946 0.00000 0.00001 -0.00004 -0.00003 1.85942 A9 1.94113 0.00000 -0.00002 -0.00001 -0.00003 1.94110 A10 1.93707 0.00000 0.00000 -0.00004 -0.00004 1.93704 A11 1.91010 0.00001 0.00001 0.00011 0.00012 1.91022 A12 1.91160 -0.00002 0.00000 -0.00014 -0.00014 1.91147 A13 1.90390 0.00001 0.00001 0.00010 0.00011 1.90401 A14 2.08899 0.00000 0.00000 0.00004 0.00004 2.08903 A15 2.07860 0.00002 0.00000 0.00011 0.00011 2.07871 A16 2.11552 -0.00002 0.00000 -0.00015 -0.00015 2.11536 A17 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A18 2.08828 0.00000 0.00000 -0.00001 -0.00001 2.08826 A19 2.09545 0.00000 0.00000 0.00001 0.00001 2.09546 A20 2.08953 0.00000 0.00000 -0.00002 -0.00002 2.08952 A21 2.09691 0.00000 0.00000 0.00004 0.00004 2.09695 A22 2.09672 0.00000 0.00000 -0.00002 -0.00003 2.09669 A23 2.09964 0.00000 0.00000 0.00003 0.00002 2.09966 A24 2.08825 0.00001 0.00000 0.00003 0.00003 2.08829 A25 2.09526 -0.00001 0.00000 -0.00006 -0.00006 2.09520 D1 3.09840 0.00004 0.00001 0.00020 0.00021 3.09861 D2 0.00628 -0.00003 -0.00002 0.00007 0.00005 0.00634 D3 -0.02738 0.00004 -0.00002 0.00016 0.00014 -0.02724 D4 -3.11950 -0.00003 -0.00005 0.00004 -0.00001 -3.11951 D5 -0.00263 0.00001 0.00002 -0.00023 -0.00021 -0.00285 D6 -3.13550 0.00001 -0.00001 0.00011 0.00010 -3.13540 D7 3.12288 0.00000 0.00005 -0.00019 -0.00015 3.12273 D8 -0.00999 0.00001 0.00001 0.00015 0.00016 -0.00983 D9 1.49592 -0.00022 0.00000 0.00000 0.00000 1.49592 D10 -1.69474 -0.00015 0.00003 0.00012 0.00015 -1.69460 D11 -0.00428 0.00003 0.00001 0.00006 0.00007 -0.00421 D12 3.12352 0.00002 0.00002 -0.00014 -0.00012 3.12340 D13 -3.09668 -0.00004 -0.00002 -0.00007 -0.00009 -3.09677 D14 0.03112 -0.00005 -0.00001 -0.00026 -0.00027 0.03084 D15 -3.13345 -0.00001 -0.00001 0.00022 0.00021 -3.13324 D16 -1.05316 0.00000 -0.00001 0.00033 0.00031 -1.05284 D17 1.06989 0.00001 -0.00001 0.00043 0.00041 1.07030 D18 -0.00140 -0.00001 0.00000 -0.00003 -0.00003 -0.00144 D19 3.13546 -0.00001 -0.00001 -0.00008 -0.00009 3.13537 D20 -3.12890 0.00000 -0.00001 0.00017 0.00016 -3.12874 D21 0.00796 0.00000 -0.00001 0.00011 0.00010 0.00806 D22 0.00502 -0.00001 0.00000 -0.00013 -0.00013 0.00490 D23 3.13901 0.00000 0.00000 -0.00018 -0.00018 3.13882 D24 -3.13182 -0.00001 0.00000 -0.00007 -0.00007 -3.13189 D25 0.00217 -0.00001 0.00000 -0.00013 -0.00013 0.00204 D26 -0.00299 0.00001 -0.00001 0.00026 0.00025 -0.00274 D27 3.12983 0.00001 0.00002 -0.00008 -0.00006 3.12977 D28 -3.13698 0.00001 -0.00001 0.00032 0.00031 -3.13667 D29 -0.00415 0.00000 0.00002 -0.00003 0.00000 -0.00415 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.591578D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3923 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3909 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3811 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.3915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4271 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0889 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0948 -DE/DX = 0.0 ! ! R9 R(4,16) 1.095 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3913 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0833 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3915 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3919 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6738 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.3031 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.0168 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1016 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.3236 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.5147 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6246 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.539 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2183 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.9862 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4407 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5268 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0855 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.69 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.095 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.2101 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.2896 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.6494 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0605 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.7213 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1441 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1332 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.3005 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6481 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0495 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.5253 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 0.3601 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -1.5689 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -178.7342 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) -0.1508 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.6508 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) 178.9276 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) -0.5724 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 85.7101 -DE/DX = -0.0002 ! ! D10 D(5,2,3,4) -97.1017 -DE/DX = -0.0002 ! ! D11 D(1,2,5,6) -0.245 -DE/DX = 0.0 ! ! D12 D(1,2,5,13) 178.9647 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) -177.4268 -DE/DX = 0.0 ! ! D14 D(3,2,5,13) 1.7828 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -179.5332 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.3414 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.3001 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.0804 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) 179.6484 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -179.273 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.4559 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2878 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.8518 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.4399 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) 0.1241 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.1716 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 179.3263 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) -179.7356 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.2377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03855137 RMS(Int)= 0.01147089 Iteration 2 RMS(Cart)= 0.00100399 RMS(Int)= 0.01144288 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.01144288 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01144288 Iteration 1 RMS(Cart)= 0.01586008 RMS(Int)= 0.00468736 Iteration 2 RMS(Cart)= 0.00650799 RMS(Int)= 0.00522280 Iteration 3 RMS(Cart)= 0.00266556 RMS(Int)= 0.00570241 Iteration 4 RMS(Cart)= 0.00109129 RMS(Int)= 0.00593098 Iteration 5 RMS(Cart)= 0.00044672 RMS(Int)= 0.00602919 Iteration 6 RMS(Cart)= 0.00018286 RMS(Int)= 0.00607012 Iteration 7 RMS(Cart)= 0.00007485 RMS(Int)= 0.00608700 Iteration 8 RMS(Cart)= 0.00003064 RMS(Int)= 0.00609392 Iteration 9 RMS(Cart)= 0.00001254 RMS(Int)= 0.00609676 Iteration 10 RMS(Cart)= 0.00000513 RMS(Int)= 0.00609792 Iteration 11 RMS(Cart)= 0.00000210 RMS(Int)= 0.00609840 Iteration 12 RMS(Cart)= 0.00000086 RMS(Int)= 0.00609859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109293 -0.603547 -0.241349 2 6 0 0.095217 -0.418264 1.123763 3 8 0 1.296034 -0.782989 1.700236 4 6 0 2.250922 0.273106 1.803637 5 6 0 -0.946156 0.028180 1.932232 6 6 0 -2.184059 0.318410 1.367268 7 6 0 -2.387217 0.156212 0.000563 8 6 0 -1.348512 -0.309086 -0.800118 9 1 0 0.699970 -0.987800 -0.850752 10 1 0 -1.505699 -0.454331 -1.862544 11 1 0 -3.353036 0.379141 -0.436388 12 1 0 -2.993429 0.665471 1.998890 13 1 0 -0.777635 0.133313 2.997194 14 1 0 3.139740 -0.156916 2.262870 15 1 0 2.507537 0.673503 0.817121 16 1 0 1.870911 1.085595 2.432310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392726 0.000000 3 O 2.403517 1.381053 0.000000 4 C 3.243625 2.363743 1.427529 0.000000 5 C 2.413270 1.391902 2.395670 3.209023 0.000000 6 C 2.782500 2.407713 3.665378 4.456626 1.391338 7 C 2.413441 2.784615 4.163812 4.977657 2.413378 8 C 1.390897 2.407819 3.670147 4.480448 2.782332 9 H 1.083480 2.142150 2.627694 3.322817 3.389240 10 H 2.144875 3.388549 4.544351 5.299269 3.866036 11 H 3.394936 3.867865 5.246862 6.036000 3.395086 12 H 3.866177 3.388225 4.537260 5.262632 2.145207 13 H 3.387891 2.139124 2.611860 3.258263 1.083326 14 H 4.126355 3.261133 2.026765 1.088950 4.103429 15 H 3.098227 2.665571 2.090216 1.095164 3.686178 16 H 3.731335 2.669640 2.087588 1.095343 3.050258 6 7 8 9 10 6 C 0.000000 7 C 1.391210 0.000000 8 C 2.406127 1.391582 0.000000 9 H 3.865672 3.400621 2.158587 0.000000 10 H 3.389541 2.149653 1.083769 2.484611 0.000000 11 H 2.150203 1.083250 2.150366 4.297335 2.478155 12 H 1.083734 2.149453 3.389684 4.949239 4.286954 13 H 2.160774 3.401628 3.865384 4.271639 4.948986 14 H 5.419490 5.980246 5.435942 4.041966 6.219936 15 H 4.737068 4.989286 4.295353 2.968000 4.955671 16 H 4.262120 4.990872 4.770578 4.055683 5.676147 11 12 13 14 15 11 H 0.000000 12 H 2.478282 0.000000 13 H 4.299140 2.487880 0.000000 14 H 7.051914 6.193688 3.996160 0.000000 15 H 6.000354 5.626479 3.979558 1.783107 0.000000 16 H 6.001511 4.901649 2.870668 1.783948 1.784362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8696728 1.5439306 1.2538906 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5650190025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.18D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.003506 -0.004829 -0.032915 Rot= 0.999998 0.000724 -0.001759 0.000492 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. DSYEVD-2 returned Info= 52966 IAlg= 4 N= 264 NDim= 264 NE2= 126181 trying DSYEV. SCF Done: E(RB3LYP) = -346.872351431 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.001649974 0.001168600 0.000073237 2 6 -0.002821087 -0.004383969 0.000868791 3 8 0.001065119 0.001306069 -0.001558412 4 6 -0.000134601 0.000239640 0.000304112 5 6 0.000145298 0.001653097 -0.000299964 6 6 0.000280729 0.000455056 0.000506983 7 6 -0.000083191 -0.000199629 -0.000226581 8 6 -0.000148932 0.000010911 0.000014264 9 1 0.000141606 0.000121837 0.000168239 10 1 0.000070828 -0.000013797 0.000043058 11 1 0.000009322 0.000030893 0.000011288 12 1 -0.000013002 -0.000074314 0.000026225 13 1 -0.000204158 -0.000031444 0.000096938 14 1 -0.000038434 0.000064959 0.000081351 15 1 -0.000191219 -0.000240318 0.000068032 16 1 0.000271749 -0.000107589 -0.000177561 ------------------------------------------------------------------- Cartesian Forces: Max 0.004383969 RMS 0.000927905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001700622 RMS 0.000422246 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 12 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00375 0.01795 0.02103 0.02174 0.02207 Eigenvalues --- 0.02237 0.02257 0.02399 0.02578 0.02624 Eigenvalues --- 0.09826 0.10615 0.12180 0.14022 0.14697 Eigenvalues --- 0.15831 0.15991 0.16025 0.17949 0.18318 Eigenvalues --- 0.20466 0.21819 0.22721 0.24276 0.25352 Eigenvalues --- 0.31502 0.33519 0.34085 0.34532 0.35500 Eigenvalues --- 0.35534 0.35641 0.35744 0.35922 0.36386 Eigenvalues --- 0.40815 0.42811 0.46020 0.47550 0.48531 Eigenvalues --- 0.523581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.34715853D-04 EMin= 3.74597841D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01759772 RMS(Int)= 0.00017784 Iteration 2 RMS(Cart)= 0.00024941 RMS(Int)= 0.00009539 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009539 Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000254 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 -0.00088 0.00000 -0.00197 -0.00193 2.62994 R2 2.62841 0.00011 0.00000 0.00047 0.00047 2.62889 R3 2.04748 -0.00003 0.00000 -0.00025 -0.00025 2.04723 R4 2.60981 -0.00004 0.00000 -0.00055 -0.00055 2.60926 R5 2.63031 0.00033 0.00000 0.00029 0.00033 2.63064 R6 2.69764 -0.00005 0.00000 -0.00007 -0.00007 2.69757 R7 2.05782 -0.00003 0.00000 -0.00006 -0.00006 2.05776 R8 2.06956 -0.00019 0.00000 -0.00037 -0.00037 2.06919 R9 2.06990 -0.00027 0.00000 -0.00110 -0.00110 2.06880 R10 2.62925 -0.00032 0.00000 -0.00071 -0.00071 2.62854 R11 2.04719 0.00006 0.00000 0.00012 0.00012 2.04731 R12 2.62901 0.00040 0.00000 0.00099 0.00096 2.62996 R13 2.04796 0.00000 0.00000 -0.00003 -0.00003 2.04793 R14 2.62971 0.00022 0.00000 0.00020 0.00017 2.62987 R15 2.04705 -0.00001 0.00000 -0.00007 -0.00007 2.04698 R16 2.04803 -0.00005 0.00000 -0.00021 -0.00021 2.04782 A1 2.09028 -0.00031 0.00000 -0.00157 -0.00151 2.08877 A2 2.08151 -0.00007 0.00000 -0.00218 -0.00221 2.07930 A3 2.11132 0.00038 0.00000 0.00373 0.00370 2.11502 A4 2.09634 -0.00170 0.00000 -0.00702 -0.00745 2.08889 A5 2.09686 0.00065 0.00000 0.00343 0.00315 2.10001 A6 2.08608 0.00117 0.00000 0.00780 0.00738 2.09346 A7 2.00036 0.00003 0.00000 -0.00239 -0.00239 1.99796 A8 1.85915 0.00008 0.00000 0.00010 0.00010 1.85925 A9 1.94117 -0.00045 0.00000 -0.00322 -0.00322 1.93795 A10 1.93721 0.00038 0.00000 0.00240 0.00240 1.93961 A11 1.91029 0.00010 0.00000 0.00151 0.00151 1.91179 A12 1.91139 -0.00013 0.00000 -0.00135 -0.00135 1.91004 A13 1.90404 0.00002 0.00000 0.00057 0.00057 1.90461 A14 2.09060 -0.00022 0.00000 -0.00165 -0.00159 2.08901 A15 2.07800 0.00030 0.00000 0.00325 0.00321 2.08121 A16 2.11453 -0.00009 0.00000 -0.00165 -0.00169 2.11284 A17 2.09961 -0.00020 0.00000 -0.00031 -0.00032 2.09929 A18 2.08819 0.00008 0.00000 0.00013 0.00013 2.08833 A19 2.09535 0.00012 0.00000 0.00018 0.00018 2.09554 A20 2.08889 0.00008 0.00000 0.00089 0.00083 2.08972 A21 2.09725 -0.00006 0.00000 -0.00033 -0.00031 2.09694 A22 2.09697 -0.00002 0.00000 -0.00049 -0.00047 2.09650 A23 2.09979 0.00002 0.00000 -0.00021 -0.00023 2.09956 A24 2.08825 -0.00008 0.00000 0.00041 0.00041 2.08866 A25 2.09508 0.00006 0.00000 -0.00015 -0.00015 2.09494 D1 3.07415 0.00079 0.00000 0.02740 0.02722 3.10137 D2 0.02792 -0.00070 0.00000 -0.02435 -0.02435 0.00357 D3 -0.05460 0.00084 0.00000 0.02909 0.02893 -0.02566 D4 -3.10083 -0.00065 0.00000 -0.02266 -0.02264 -3.12346 D5 -0.01147 0.00033 0.00000 0.01124 0.01119 -0.00028 D6 -3.14118 0.00020 0.00000 0.00692 0.00691 -3.13428 D7 3.11706 0.00027 0.00000 0.00948 0.00939 3.12645 D8 -0.01266 0.00014 0.00000 0.00515 0.00511 -0.00755 D9 1.64551 -0.00079 0.00000 0.00000 0.00000 1.64551 D10 -1.59085 0.00066 0.00000 0.05119 0.05115 -1.53971 D11 -0.02577 0.00060 0.00000 0.02175 0.02179 -0.00398 D12 3.10479 0.00050 0.00000 0.01657 0.01664 3.12143 D13 -3.07256 -0.00072 0.00000 -0.02888 -0.02910 -3.10166 D14 0.05799 -0.00082 0.00000 -0.03407 -0.03425 0.02375 D15 -3.13324 -0.00001 0.00000 -0.01714 -0.01714 3.13281 D16 -1.05288 -0.00008 0.00000 -0.01705 -0.01705 -1.06994 D17 1.07046 -0.00011 0.00000 -0.01690 -0.01690 1.05357 D18 0.00714 -0.00015 0.00000 -0.00603 -0.00605 0.00110 D19 3.14115 -0.00020 0.00000 -0.00674 -0.00673 3.13442 D20 -3.12318 -0.00004 0.00000 -0.00077 -0.00084 -3.12401 D21 0.01083 -0.00010 0.00000 -0.00148 -0.00152 0.00931 D22 0.00922 -0.00023 0.00000 -0.00708 -0.00706 0.00217 D23 3.13742 -0.00002 0.00000 -0.00131 -0.00129 3.13613 D24 -3.12475 -0.00018 0.00000 -0.00636 -0.00637 -3.13112 D25 0.00344 0.00003 0.00000 -0.00059 -0.00060 0.00284 D26 -0.00705 0.00014 0.00000 0.00446 0.00447 -0.00258 D27 3.12262 0.00027 0.00000 0.00881 0.00877 3.13139 D28 -3.13525 -0.00007 0.00000 -0.00132 -0.00130 -3.13654 D29 -0.00558 0.00005 0.00000 0.00303 0.00301 -0.00257 Item Value Threshold Converged? Maximum Force 0.001700 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.064454 0.001800 NO RMS Displacement 0.017591 0.001200 NO Predicted change in Energy=-1.185318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107843 -0.617737 -0.241543 2 6 0 0.092772 -0.448775 1.125220 3 8 0 1.304990 -0.797748 1.686688 4 6 0 2.235538 0.278700 1.801040 5 6 0 -0.938457 0.020214 1.934225 6 6 0 -2.172697 0.324993 1.369831 7 6 0 -2.378989 0.161579 0.003226 8 6 0 -1.344974 -0.311400 -0.799175 9 1 0 0.702658 -0.999977 -0.850335 10 1 0 -1.503187 -0.449459 -1.862296 11 1 0 -3.342578 0.394785 -0.433197 12 1 0 -2.977096 0.683700 2.001268 13 1 0 -0.768985 0.127318 2.998903 14 1 0 3.131365 -0.133953 2.262514 15 1 0 2.485973 0.687996 0.816808 16 1 0 1.836804 1.079765 2.431758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391702 0.000000 3 O 2.397201 1.380760 0.000000 4 C 3.235302 2.361651 1.427493 0.000000 5 C 2.414719 1.392076 2.400707 3.187287 0.000000 6 C 2.783683 2.406430 3.668140 4.429517 1.390964 7 C 2.413576 2.782266 4.162457 4.953757 2.413271 8 C 1.391147 2.406093 3.665836 4.464236 2.783290 9 H 1.083350 2.139766 2.615375 3.318814 3.389370 10 H 2.145261 3.387084 4.538992 5.284725 3.866922 11 H 3.394913 3.865473 5.245563 6.010047 3.394818 12 H 3.867370 3.387337 4.542016 5.232176 2.144937 13 H 3.390090 2.141308 2.622790 3.238047 1.083389 14 H 4.122720 3.259693 2.026782 1.088921 4.085951 15 H 3.090781 2.667353 2.087785 1.094968 3.663506 16 H 3.716140 2.661789 2.088782 1.094759 3.012019 6 7 8 9 10 6 C 0.000000 7 C 1.391715 0.000000 8 C 2.407220 1.391669 0.000000 9 H 3.866827 3.402106 2.160915 0.000000 10 H 3.390379 2.149551 1.083660 2.488551 0.000000 11 H 2.150442 1.083214 2.150129 4.299220 2.477585 12 H 1.083716 2.150003 3.390653 4.950454 4.287608 13 H 2.159482 3.401084 3.866476 4.272372 4.950049 14 H 5.398203 5.962862 5.426145 4.042085 6.212301 15 H 4.705403 4.960532 4.276254 2.967967 4.938096 16 H 4.215859 4.951135 4.743203 4.047684 5.650926 11 12 13 14 15 11 H 0.000000 12 H 2.478642 0.000000 13 H 4.298166 2.486080 0.000000 14 H 7.032664 6.168477 3.977846 0.000000 15 H 5.968290 5.589999 3.958617 1.783872 0.000000 16 H 5.958452 4.849311 2.831774 1.782595 1.784087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8398687 1.5522316 1.2607191 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7996031730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.18D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.003219 -0.009119 -0.002325 Rot= 1.000000 -0.000287 -0.000433 0.000540 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872466053 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000055328 -0.000031335 0.000056885 2 6 -0.000241912 0.000171435 -0.000045567 3 8 0.000273935 0.000071033 -0.000090027 4 6 0.000008290 -0.000185256 0.000212424 5 6 -0.000049520 -0.000015859 0.000035913 6 6 0.000003640 -0.000066954 0.000041139 7 6 0.000021281 0.000068690 -0.000127525 8 6 -0.000135200 -0.000164203 0.000024513 9 1 -0.000021045 0.000032868 -0.000023688 10 1 0.000039490 0.000017985 -0.000046578 11 1 -0.000010624 0.000059163 0.000007757 12 1 -0.000007683 0.000004929 -0.000010420 13 1 0.000049537 0.000018524 0.000014331 14 1 0.000041099 -0.000004829 -0.000052562 15 1 -0.000009473 -0.000023823 0.000035636 16 1 -0.000017145 0.000047633 -0.000032230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273935 RMS 0.000087254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356321 RMS 0.000068145 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 12 out of 43 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= -1.15D-04 DEPred=-1.19D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 9.85D-02 DXNew= 8.0709D-01 2.9554D-01 Trust test= 9.67D-01 RLast= 9.85D-02 DXMaxT set to 4.80D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.01795 0.02114 0.02181 0.02208 Eigenvalues --- 0.02238 0.02251 0.02381 0.02599 0.02703 Eigenvalues --- 0.09829 0.10624 0.12170 0.14025 0.14708 Eigenvalues --- 0.15830 0.15992 0.16025 0.17926 0.18299 Eigenvalues --- 0.20427 0.21824 0.22689 0.24208 0.25489 Eigenvalues --- 0.31504 0.33423 0.34079 0.34535 0.35495 Eigenvalues --- 0.35535 0.35641 0.35731 0.35922 0.36386 Eigenvalues --- 0.40753 0.42817 0.46024 0.47584 0.48550 Eigenvalues --- 0.524781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50795899D-06 EMin= 3.76209632D-03 Quartic linear search produced a step of -0.02402. Iteration 1 RMS(Cart)= 0.00139337 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 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 2.62994 0.00002 0.00005 -0.00001 0.00003 2.62997 R2 2.62889 0.00005 -0.00001 0.00002 0.00001 2.62890 R3 2.04723 -0.00001 0.00001 -0.00003 -0.00002 2.04721 R4 2.60926 0.00030 0.00001 0.00052 0.00053 2.60979 R5 2.63064 0.00001 -0.00001 -0.00005 -0.00006 2.63058 R6 2.69757 -0.00008 0.00000 -0.00049 -0.00049 2.69708 R7 2.05776 0.00001 0.00000 0.00002 0.00002 2.05779 R8 2.06919 -0.00004 0.00001 -0.00008 -0.00007 2.06911 R9 2.06880 0.00003 0.00003 0.00013 0.00016 2.06895 R10 2.62854 0.00005 0.00002 0.00011 0.00013 2.62867 R11 2.04731 0.00002 0.00000 0.00006 0.00006 2.04737 R12 2.62996 0.00009 -0.00002 0.00016 0.00014 2.63010 R13 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R14 2.62987 -0.00001 0.00000 0.00002 0.00002 2.62989 R15 2.04698 0.00002 0.00000 0.00004 0.00005 2.04702 R16 2.04782 0.00004 0.00000 0.00010 0.00010 2.04792 A1 2.08877 0.00005 0.00004 0.00011 0.00015 2.08892 A2 2.07930 0.00001 0.00005 0.00004 0.00009 2.07940 A3 2.11502 -0.00006 -0.00009 -0.00016 -0.00025 2.11477 A4 2.08889 -0.00006 0.00018 -0.00046 -0.00027 2.08861 A5 2.10001 -0.00001 -0.00008 0.00010 0.00003 2.10004 A6 2.09346 0.00007 -0.00018 0.00036 0.00020 2.09366 A7 1.99796 0.00036 0.00006 0.00122 0.00127 1.99923 A8 1.85925 0.00005 0.00000 0.00029 0.00029 1.85953 A9 1.93795 -0.00005 0.00008 -0.00029 -0.00022 1.93774 A10 1.93961 0.00004 -0.00006 0.00048 0.00042 1.94003 A11 1.91179 -0.00004 -0.00004 -0.00040 -0.00044 1.91136 A12 1.91004 0.00004 0.00003 0.00040 0.00043 1.91047 A13 1.90461 -0.00004 -0.00001 -0.00046 -0.00047 1.90414 A14 2.08901 -0.00003 0.00004 -0.00021 -0.00018 2.08884 A15 2.08121 -0.00002 -0.00008 -0.00003 -0.00011 2.08111 A16 2.11284 0.00006 0.00004 0.00025 0.00029 2.11314 A17 2.09929 0.00004 0.00001 0.00016 0.00017 2.09947 A18 2.08833 -0.00001 0.00000 -0.00006 -0.00006 2.08827 A19 2.09554 -0.00003 0.00000 -0.00010 -0.00011 2.09543 A20 2.08972 -0.00003 -0.00002 -0.00007 -0.00009 2.08963 A21 2.09694 -0.00001 0.00001 -0.00009 -0.00008 2.09686 A22 2.09650 0.00004 0.00001 0.00016 0.00017 2.09667 A23 2.09956 -0.00002 0.00001 -0.00010 -0.00010 2.09947 A24 2.08866 -0.00003 -0.00001 -0.00014 -0.00015 2.08851 A25 2.09494 0.00005 0.00000 0.00026 0.00026 2.09519 D1 3.10137 -0.00005 -0.00065 -0.00095 -0.00160 3.09977 D2 0.00357 0.00001 0.00059 -0.00102 -0.00043 0.00314 D3 -0.02566 -0.00005 -0.00070 -0.00065 -0.00134 -0.02700 D4 -3.12346 0.00001 0.00054 -0.00072 -0.00018 -3.12364 D5 -0.00028 0.00003 -0.00027 0.00196 0.00169 0.00142 D6 -3.13428 -0.00002 -0.00017 -0.00039 -0.00055 -3.13483 D7 3.12645 0.00003 -0.00023 0.00166 0.00143 3.12788 D8 -0.00755 -0.00002 -0.00012 -0.00069 -0.00082 -0.00837 D9 1.64551 0.00011 0.00000 0.00000 0.00000 1.64551 D10 -1.53971 0.00005 -0.00123 0.00006 -0.00117 -1.54087 D11 -0.00398 -0.00003 -0.00052 0.00012 -0.00041 -0.00439 D12 3.12143 -0.00001 -0.00040 0.00067 0.00027 3.12170 D13 -3.10166 0.00004 0.00070 0.00007 0.00077 -3.10089 D14 0.02375 0.00006 0.00082 0.00062 0.00145 0.02520 D15 3.13281 0.00006 0.00041 0.00176 0.00217 3.13498 D16 -1.06994 0.00001 0.00041 0.00129 0.00170 -1.06824 D17 1.05357 -0.00005 0.00041 0.00084 0.00124 1.05481 D18 0.00110 0.00000 0.00015 -0.00015 0.00000 0.00109 D19 3.13442 0.00002 0.00016 0.00057 0.00073 3.13515 D20 -3.12401 -0.00001 0.00002 -0.00071 -0.00069 -3.12470 D21 0.00931 0.00000 0.00004 0.00001 0.00005 0.00936 D22 0.00217 0.00004 0.00017 0.00108 0.00125 0.00342 D23 3.13613 0.00003 0.00003 0.00107 0.00110 3.13723 D24 -3.13112 0.00002 0.00015 0.00036 0.00051 -3.13061 D25 0.00284 0.00001 0.00001 0.00035 0.00036 0.00320 D26 -0.00258 -0.00006 -0.00011 -0.00199 -0.00210 -0.00468 D27 3.13139 0.00000 -0.00021 0.00036 0.00015 3.13155 D28 -3.13654 -0.00005 0.00003 -0.00198 -0.00195 -3.13849 D29 -0.00257 0.00001 -0.00007 0.00038 0.00031 -0.00226 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.005701 0.001800 NO RMS Displacement 0.001393 0.001200 NO Predicted change in Energy=-8.241545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108080 -0.616967 -0.241396 2 6 0 0.092391 -0.447521 1.125345 3 8 0 1.304853 -0.796661 1.686877 4 6 0 2.236685 0.278298 1.801533 5 6 0 -0.939235 0.020614 1.934282 6 6 0 -2.173622 0.324491 1.369556 7 6 0 -2.379670 0.161056 0.002840 8 6 0 -1.345612 -0.312505 -0.799180 9 1 0 0.702772 -0.998376 -0.850223 10 1 0 -1.503245 -0.450563 -1.862441 11 1 0 -3.343134 0.394592 -0.433742 12 1 0 -2.978212 0.683196 2.000750 13 1 0 -0.769629 0.128301 2.998912 14 1 0 3.132854 -0.135880 2.261006 15 1 0 2.486355 0.688377 0.817476 16 1 0 1.839821 1.079548 2.433338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391719 0.000000 3 O 2.397270 1.381043 0.000000 4 C 3.236198 2.362634 1.427233 0.000000 5 C 2.414727 1.392043 2.401058 3.189121 0.000000 6 C 2.783518 2.406336 3.668441 4.431653 1.391031 7 C 2.413523 2.782350 4.162801 4.955782 2.413513 8 C 1.391152 2.406216 3.666040 4.466050 2.783510 9 H 1.083339 2.139830 2.615352 3.318825 3.389395 10 H 2.145219 3.387171 4.539037 5.286116 3.867199 11 H 3.394970 3.865584 5.245940 6.012018 3.395015 12 H 3.867209 3.387250 4.542372 5.234385 2.144962 13 H 3.390084 2.141239 2.623064 3.239466 1.083420 14 H 4.122755 3.260561 2.026781 1.088934 4.088171 15 H 3.091314 2.667604 2.087377 1.094928 3.664400 16 H 3.718424 2.663887 2.088912 1.094843 3.015551 6 7 8 9 10 6 C 0.000000 7 C 1.391790 0.000000 8 C 2.407235 1.391680 0.000000 9 H 3.866657 3.401977 2.160764 0.000000 10 H 3.390563 2.149762 1.083713 2.488211 0.000000 11 H 2.150478 1.083238 2.150262 4.299205 2.478035 12 H 1.083717 2.150006 3.390636 4.950290 4.287795 13 H 2.159743 3.401434 3.866726 4.272377 4.950357 14 H 5.400491 5.964512 5.427024 4.040909 6.212508 15 H 4.706654 4.961845 4.277769 2.967748 4.939236 16 H 4.220126 4.955305 4.746995 4.048755 5.654294 11 12 13 14 15 11 H 0.000000 12 H 2.478550 0.000000 13 H 4.298483 2.486378 0.000000 14 H 7.034308 6.171203 3.980410 0.000000 15 H 5.969489 5.591212 3.959012 1.783575 0.000000 16 H 5.962577 4.853624 2.834426 1.782946 1.783824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8416920 1.5514387 1.2600717 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7699886487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.18D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000427 0.000081 0.000047 Rot= 1.000000 0.000062 0.000012 -0.000053 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) = -346.872466915 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000031807 -0.000098599 0.000054507 2 6 -0.000039716 0.000096841 -0.000015005 3 8 0.000060019 -0.000031479 -0.000083422 4 6 -0.000015892 -0.000012189 0.000103299 5 6 -0.000033760 0.000012893 0.000011562 6 6 0.000032885 0.000008835 0.000021432 7 6 0.000007350 -0.000028676 -0.000050621 8 6 -0.000055189 0.000053156 -0.000012730 9 1 -0.000013355 0.000004646 -0.000007386 10 1 0.000016387 0.000001726 -0.000002524 11 1 -0.000003727 0.000013883 0.000015225 12 1 -0.000007130 0.000003448 -0.000008422 13 1 0.000010273 -0.000001380 -0.000003280 14 1 -0.000002699 -0.000009999 -0.000007742 15 1 0.000015489 0.000001767 -0.000003922 16 1 -0.000002741 -0.000014872 -0.000010969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103299 RMS 0.000035951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097771 RMS 0.000021221 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 12 out of 43 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= -8.62D-07 DEPred=-8.24D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.33D-03 DXMaxT set to 4.80D-01 ITU= 0 1 0 Eigenvalues --- 0.00386 0.01787 0.02101 0.02176 0.02205 Eigenvalues --- 0.02235 0.02264 0.02393 0.02611 0.02951 Eigenvalues --- 0.09845 0.10419 0.12201 0.13915 0.14675 Eigenvalues --- 0.15796 0.15993 0.16025 0.17887 0.18455 Eigenvalues --- 0.20029 0.21690 0.22427 0.23343 0.25241 Eigenvalues --- 0.31512 0.33039 0.34069 0.34682 0.35476 Eigenvalues --- 0.35542 0.35641 0.35706 0.35928 0.36401 Eigenvalues --- 0.40274 0.42868 0.45986 0.47433 0.48492 Eigenvalues --- 0.505781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.28975213D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04918 -0.04918 Iteration 1 RMS(Cart)= 0.00049699 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 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 2.62997 -0.00002 0.00000 -0.00006 -0.00006 2.62991 R2 2.62890 0.00004 0.00000 0.00011 0.00011 2.62900 R3 2.04721 -0.00001 0.00000 -0.00001 -0.00001 2.04720 R4 2.60979 0.00005 0.00003 0.00007 0.00010 2.60989 R5 2.63058 0.00001 0.00000 0.00003 0.00003 2.63061 R6 2.69708 0.00000 -0.00002 -0.00002 -0.00005 2.69703 R7 2.05779 -0.00001 0.00000 -0.00002 -0.00002 2.05777 R8 2.06911 0.00001 0.00000 0.00005 0.00005 2.06916 R9 2.06895 -0.00001 0.00001 -0.00005 -0.00004 2.06891 R10 2.62867 -0.00001 0.00001 -0.00005 -0.00005 2.62862 R11 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R12 2.63010 0.00002 0.00001 0.00008 0.00008 2.63018 R13 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R14 2.62989 -0.00002 0.00000 -0.00006 -0.00006 2.62983 R15 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R16 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 A1 2.08892 0.00000 0.00001 0.00001 0.00001 2.08893 A2 2.07940 0.00001 0.00000 0.00010 0.00010 2.07950 A3 2.11477 -0.00001 -0.00001 -0.00010 -0.00011 2.11466 A4 2.08861 -0.00002 -0.00001 -0.00006 -0.00007 2.08854 A5 2.10004 0.00001 0.00000 0.00003 0.00004 2.10007 A6 2.09366 0.00001 0.00001 0.00002 0.00003 2.09369 A7 1.99923 0.00007 0.00006 0.00023 0.00030 1.99953 A8 1.85953 0.00000 0.00001 -0.00005 -0.00004 1.85950 A9 1.93774 0.00001 -0.00001 0.00009 0.00007 1.93781 A10 1.94003 -0.00001 0.00002 -0.00002 0.00000 1.94003 A11 1.91136 -0.00001 -0.00002 -0.00010 -0.00012 1.91123 A12 1.91047 0.00001 0.00002 0.00010 0.00012 1.91059 A13 1.90414 0.00000 -0.00002 -0.00001 -0.00004 1.90410 A14 2.08884 -0.00001 -0.00001 -0.00005 -0.00006 2.08878 A15 2.08111 -0.00001 -0.00001 -0.00006 -0.00006 2.08105 A16 2.11314 0.00002 0.00001 0.00010 0.00012 2.11325 A17 2.09947 0.00001 0.00001 0.00005 0.00006 2.09952 A18 2.08827 0.00000 0.00000 0.00005 0.00004 2.08831 A19 2.09543 -0.00002 -0.00001 -0.00009 -0.00010 2.09533 A20 2.08963 0.00000 0.00000 -0.00001 -0.00002 2.08961 A21 2.09686 -0.00002 0.00000 -0.00013 -0.00013 2.09673 A22 2.09667 0.00002 0.00001 0.00015 0.00015 2.09682 A23 2.09947 -0.00001 0.00000 -0.00002 -0.00003 2.09944 A24 2.08851 -0.00001 -0.00001 -0.00011 -0.00012 2.08840 A25 2.09519 0.00002 0.00001 0.00013 0.00015 2.09534 D1 3.09977 -0.00001 -0.00008 0.00008 0.00000 3.09977 D2 0.00314 0.00002 -0.00002 0.00011 0.00009 0.00322 D3 -0.02700 -0.00002 -0.00007 -0.00015 -0.00022 -0.02722 D4 -3.12364 0.00001 -0.00001 -0.00012 -0.00013 -3.12377 D5 0.00142 -0.00001 0.00008 -0.00040 -0.00032 0.00110 D6 -3.13483 -0.00001 -0.00003 -0.00008 -0.00011 -3.13494 D7 3.12788 -0.00001 0.00007 -0.00017 -0.00010 3.12779 D8 -0.00837 0.00000 -0.00004 0.00015 0.00011 -0.00825 D9 1.64551 0.00010 0.00000 0.00000 0.00000 1.64551 D10 -1.54087 0.00007 -0.00006 -0.00003 -0.00009 -1.54096 D11 -0.00439 -0.00001 -0.00002 0.00011 0.00009 -0.00430 D12 3.12170 -0.00001 0.00001 0.00009 0.00010 3.12180 D13 -3.10089 0.00002 0.00004 0.00014 0.00018 -3.10071 D14 0.02520 0.00002 0.00007 0.00012 0.00019 0.02539 D15 3.13498 0.00000 0.00011 -0.00107 -0.00096 3.13402 D16 -1.06824 -0.00001 0.00008 -0.00118 -0.00110 -1.06933 D17 1.05481 -0.00001 0.00006 -0.00115 -0.00109 1.05372 D18 0.00109 0.00000 0.00000 -0.00004 -0.00004 0.00106 D19 3.13515 0.00000 0.00004 -0.00015 -0.00011 3.13504 D20 -3.12470 0.00000 -0.00003 -0.00001 -0.00004 -3.12475 D21 0.00936 0.00000 0.00000 -0.00012 -0.00012 0.00924 D22 0.00342 0.00000 0.00006 -0.00025 -0.00019 0.00322 D23 3.13723 0.00000 0.00005 -0.00001 0.00005 3.13728 D24 -3.13061 0.00000 0.00003 -0.00014 -0.00012 -3.13073 D25 0.00320 0.00000 0.00002 0.00011 0.00012 0.00332 D26 -0.00468 0.00001 -0.00010 0.00047 0.00037 -0.00431 D27 3.13155 0.00000 0.00001 0.00015 0.00016 3.13171 D28 -3.13849 0.00001 -0.00010 0.00023 0.00013 -3.13836 D29 -0.00226 0.00000 0.00002 -0.00010 -0.00008 -0.00234 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002411 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-4.381957D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108160 -0.616780 -0.241400 2 6 0 0.092305 -0.447321 1.125306 3 8 0 1.304854 -0.796474 1.686772 4 6 0 2.236953 0.278207 1.801554 5 6 0 -0.939341 0.020706 1.934305 6 6 0 -2.173768 0.324341 1.369595 7 6 0 -2.379888 0.160837 0.002854 8 6 0 -1.345742 -0.312341 -0.799224 9 1 0 0.702694 -0.997981 -0.850342 10 1 0 -1.503211 -0.450365 -1.862515 11 1 0 -3.343455 0.394285 -0.433544 12 1 0 -2.978461 0.682866 2.000761 13 1 0 -0.769606 0.128463 2.998907 14 1 0 3.132623 -0.136074 2.261882 15 1 0 2.487631 0.687678 0.817471 16 1 0 1.839865 1.079954 2.432551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391686 0.000000 3 O 2.397238 1.381096 0.000000 4 C 3.236390 2.362883 1.427208 0.000000 5 C 2.414735 1.392057 2.401139 3.189479 0.000000 6 C 2.783479 2.406289 3.668466 4.432063 1.391007 7 C 2.413524 2.782354 4.162854 4.956240 2.413568 8 C 1.391209 2.406246 3.666091 4.466374 2.783570 9 H 1.083331 2.139857 2.615368 3.318909 3.389433 10 H 2.145198 3.387146 4.538993 5.286307 3.867259 11 H 3.395042 3.865587 5.245991 6.012495 3.395001 12 H 3.867170 3.387233 4.542447 5.234881 2.144966 13 H 3.390058 2.141214 2.623088 3.239673 1.083420 14 H 4.123127 3.260707 2.026726 1.088924 4.088127 15 H 3.092078 2.668440 2.087427 1.094954 3.665557 16 H 3.718027 2.663724 2.088877 1.094822 3.015667 6 7 8 9 10 6 C 0.000000 7 C 1.391833 0.000000 8 C 2.407232 1.391649 0.000000 9 H 3.866612 3.401928 2.160742 0.000000 10 H 3.390626 2.149821 1.083713 2.488050 0.000000 11 H 2.150434 1.083237 2.150325 4.299238 2.478283 12 H 1.083717 2.149985 3.390594 4.950246 4.287829 13 H 2.159791 3.401527 3.866787 4.272384 4.950418 14 H 5.400550 5.964825 5.427448 4.041457 6.212920 15 H 4.708024 4.963255 4.278842 2.968003 4.940069 16 H 4.220199 4.955251 4.746678 4.048253 5.653814 11 12 13 14 15 11 H 0.000000 12 H 2.478375 0.000000 13 H 4.298497 2.486503 0.000000 14 H 7.034642 6.171239 3.980023 0.000000 15 H 5.970987 5.592706 3.959921 1.783509 0.000000 16 H 5.962503 4.853904 2.834685 1.782997 1.783806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8420545 1.5512815 1.2599427 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7639002606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.18D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000119 0.000140 -0.000024 Rot= 1.000000 -0.000015 -0.000009 -0.000015 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) = -346.872466962 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000007926 -0.000067117 0.000019021 2 6 0.000017749 0.000095019 -0.000004272 3 8 0.000023113 -0.000048798 -0.000077775 4 6 -0.000024383 -0.000001913 0.000066207 5 6 -0.000008981 0.000005873 0.000004060 6 6 0.000009202 0.000002429 0.000003632 7 6 0.000011223 0.000003348 -0.000013917 8 6 -0.000017111 0.000013306 -0.000000742 9 1 -0.000005666 0.000000070 -0.000000718 10 1 0.000004263 0.000005582 -0.000000790 11 1 0.000000123 0.000008742 0.000002999 12 1 -0.000003248 0.000004861 -0.000003493 13 1 0.000000177 -0.000001035 -0.000002615 14 1 -0.000001054 -0.000008187 0.000003842 15 1 0.000001680 -0.000003283 0.000001540 16 1 0.000000839 -0.000008897 0.000003021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095019 RMS 0.000024868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098560 RMS 0.000015620 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 12 out of 43 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= -4.68D-08 DEPred=-4.38D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.05D-03 DXMaxT set to 4.80D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00414 0.01796 0.02090 0.02195 0.02205 Eigenvalues --- 0.02254 0.02285 0.02418 0.02614 0.02911 Eigenvalues --- 0.09850 0.10405 0.12193 0.12490 0.14658 Eigenvalues --- 0.15832 0.15955 0.16028 0.17999 0.18417 Eigenvalues --- 0.20022 0.21640 0.22210 0.23446 0.25109 Eigenvalues --- 0.31544 0.32255 0.34018 0.34602 0.35465 Eigenvalues --- 0.35538 0.35641 0.35709 0.35914 0.36339 Eigenvalues --- 0.40475 0.42768 0.45779 0.47297 0.48472 Eigenvalues --- 0.505961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07281 -0.07181 -0.00100 Iteration 1 RMS(Cart)= 0.00009271 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62991 0.00000 0.00000 -0.00002 -0.00003 2.62988 R2 2.62900 0.00001 0.00001 0.00003 0.00004 2.62904 R3 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04719 R4 2.60989 0.00000 0.00001 0.00001 0.00002 2.60991 R5 2.63061 0.00000 0.00000 0.00002 0.00002 2.63062 R6 2.69703 0.00000 0.00000 -0.00002 -0.00003 2.69701 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 2.06916 0.00000 0.00000 0.00001 0.00001 2.06917 R9 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 R10 2.62862 -0.00001 0.00000 -0.00002 -0.00003 2.62860 R11 2.04737 0.00000 0.00000 -0.00001 -0.00001 2.04736 R12 2.63018 0.00000 0.00001 0.00001 0.00002 2.63020 R13 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R14 2.62983 -0.00001 0.00000 -0.00003 -0.00003 2.62980 R15 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R16 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 A1 2.08893 0.00000 0.00000 -0.00001 -0.00001 2.08892 A2 2.07950 0.00000 0.00001 0.00003 0.00003 2.07953 A3 2.11466 0.00000 -0.00001 -0.00002 -0.00002 2.11464 A4 2.08854 0.00000 -0.00001 0.00001 0.00001 2.08855 A5 2.10007 0.00000 0.00000 0.00001 0.00002 2.10009 A6 2.09369 0.00000 0.00000 -0.00002 -0.00002 2.09367 A7 1.99953 0.00001 0.00002 0.00001 0.00003 1.99956 A8 1.85950 0.00000 0.00000 0.00003 0.00002 1.85952 A9 1.93781 0.00000 0.00001 0.00001 0.00002 1.93783 A10 1.94003 0.00000 0.00000 -0.00002 -0.00002 1.94002 A11 1.91123 0.00000 -0.00001 0.00001 0.00000 1.91123 A12 1.91059 0.00000 0.00001 -0.00002 -0.00001 1.91058 A13 1.90410 0.00000 0.00000 -0.00001 -0.00002 1.90408 A14 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08877 A15 2.08105 0.00000 0.00000 -0.00001 -0.00001 2.08104 A16 2.11325 0.00000 0.00001 0.00001 0.00002 2.11328 A17 2.09952 0.00000 0.00000 0.00000 0.00001 2.09953 A18 2.08831 0.00000 0.00000 0.00003 0.00003 2.08834 A19 2.09533 0.00000 -0.00001 -0.00003 -0.00004 2.09529 A20 2.08961 0.00000 0.00000 0.00001 0.00001 2.08962 A21 2.09673 -0.00001 -0.00001 -0.00004 -0.00005 2.09667 A22 2.09682 0.00000 0.00001 0.00004 0.00005 2.09687 A23 2.09944 0.00000 0.00000 0.00000 0.00000 2.09943 A24 2.08840 0.00000 -0.00001 -0.00002 -0.00003 2.08837 A25 2.09534 0.00000 0.00001 0.00002 0.00004 2.09537 D1 3.09977 -0.00002 0.00000 0.00004 0.00004 3.09980 D2 0.00322 0.00001 0.00001 -0.00005 -0.00004 0.00318 D3 -0.02722 -0.00002 -0.00002 0.00009 0.00007 -0.02715 D4 -3.12377 0.00001 -0.00001 0.00001 0.00000 -3.12377 D5 0.00110 -0.00001 -0.00002 0.00002 0.00000 0.00110 D6 -3.13494 0.00000 -0.00001 0.00004 0.00003 -3.13491 D7 3.12779 0.00000 -0.00001 -0.00003 -0.00004 3.12775 D8 -0.00825 0.00000 0.00001 -0.00001 0.00000 -0.00826 D9 1.64551 0.00010 0.00000 0.00000 0.00000 1.64551 D10 -1.54096 0.00007 -0.00001 0.00008 0.00008 -1.54088 D11 -0.00430 -0.00001 0.00001 0.00006 0.00007 -0.00423 D12 3.12180 -0.00001 0.00001 0.00005 0.00006 3.12186 D13 -3.10071 0.00002 0.00001 -0.00003 -0.00001 -3.10072 D14 0.02539 0.00002 0.00002 -0.00003 -0.00002 0.02537 D15 3.13402 0.00000 -0.00007 0.00027 0.00021 3.13422 D16 -1.06933 0.00000 -0.00008 0.00031 0.00023 -1.06910 D17 1.05372 0.00000 -0.00008 0.00028 0.00021 1.05393 D18 0.00106 0.00000 0.00000 -0.00005 -0.00005 0.00101 D19 3.13504 0.00000 -0.00001 -0.00005 -0.00005 3.13499 D20 -3.12475 0.00000 0.00000 -0.00004 -0.00004 -3.12479 D21 0.00924 0.00000 -0.00001 -0.00004 -0.00005 0.00919 D22 0.00322 0.00000 -0.00001 0.00003 0.00001 0.00324 D23 3.13728 0.00000 0.00000 -0.00003 -0.00003 3.13725 D24 -3.13073 0.00000 -0.00001 0.00002 0.00001 -3.13072 D25 0.00332 0.00000 0.00001 -0.00004 -0.00003 0.00329 D26 -0.00431 0.00000 0.00002 -0.00001 0.00001 -0.00430 D27 3.13171 -0.00001 0.00001 -0.00003 -0.00002 3.13169 D28 -3.13836 0.00000 0.00001 0.00005 0.00006 -3.13830 D29 -0.00234 0.00000 -0.00001 0.00003 0.00002 -0.00232 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-2.456736D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3917 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3912 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3811 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4272 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0889 -DE/DX = 0.0 ! ! R8 R(4,15) 1.095 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0948 -DE/DX = 0.0 ! ! R10 R(5,6) 1.391 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3918 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3916 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6868 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.1465 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.1613 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6646 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.3254 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.9597 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.5648 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5414 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.0283 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1556 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5055 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4687 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0969 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6784 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.2351 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.0804 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.2937 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.6513 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0536 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.7261 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1336 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1389 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.2888 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6563 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0541 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.6037 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 0.1846 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -1.5595 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -178.9786 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) 0.063 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.6187 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) 179.209 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) -0.4728 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 94.281 -DE/DX = 0.0001 ! ! D10 D(5,2,3,4) -88.2904 -DE/DX = 0.0001 ! ! D11 D(1,2,5,6) -0.2462 -DE/DX = 0.0 ! ! D12 D(1,2,5,13) 178.866 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) -177.6576 -DE/DX = 0.0 ! ! D14 D(3,2,5,13) 1.4545 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 179.566 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.2682 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.3738 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.0606 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) 179.6247 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -179.0347 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.5294 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1847 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.7526 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.3776 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) 0.1903 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.2469 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 179.4336 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) -179.8147 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.1342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03880252 RMS(Int)= 0.01147097 Iteration 2 RMS(Cart)= 0.00098888 RMS(Int)= 0.01144324 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.01144324 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01144324 Iteration 1 RMS(Cart)= 0.01593581 RMS(Int)= 0.00468774 Iteration 2 RMS(Cart)= 0.00653483 RMS(Int)= 0.00522325 Iteration 3 RMS(Cart)= 0.00267599 RMS(Int)= 0.00570294 Iteration 4 RMS(Cart)= 0.00109552 RMS(Int)= 0.00593158 Iteration 5 RMS(Cart)= 0.00044847 RMS(Int)= 0.00602982 Iteration 6 RMS(Cart)= 0.00018358 RMS(Int)= 0.00607077 Iteration 7 RMS(Cart)= 0.00007515 RMS(Int)= 0.00608765 Iteration 8 RMS(Cart)= 0.00003076 RMS(Int)= 0.00609458 Iteration 9 RMS(Cart)= 0.00001259 RMS(Int)= 0.00609742 Iteration 10 RMS(Cart)= 0.00000516 RMS(Int)= 0.00609858 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00609906 Iteration 12 RMS(Cart)= 0.00000086 RMS(Int)= 0.00609925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126270 -0.639147 -0.279824 2 6 0 0.114957 -0.429907 1.075162 3 8 0 1.329890 -0.799280 1.618305 4 6 0 2.229976 0.284217 1.850271 5 6 0 -0.899498 0.047928 1.900646 6 6 0 -2.146612 0.344992 1.360849 7 6 0 -2.387235 0.155902 0.003373 8 6 0 -1.376255 -0.341209 -0.813056 9 1 0 0.664832 -1.043561 -0.899723 10 1 0 -1.562179 -0.505650 -1.868012 11 1 0 -3.360993 0.383014 -0.413344 12 1 0 -2.935083 0.716060 2.005140 13 1 0 -0.705387 0.171053 2.959427 14 1 0 3.131315 -0.148715 2.281544 15 1 0 2.480992 0.794139 0.913911 16 1 0 1.802844 1.010163 2.550265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392106 0.000000 3 O 2.397694 1.381124 0.000000 4 C 3.307839 2.363064 1.427561 0.000000 5 C 2.413380 1.392432 2.401593 3.138785 0.000000 6 C 2.782466 2.407650 3.669020 4.404288 1.391014 7 C 2.413352 2.784397 4.163820 4.974549 2.413435 8 C 1.391246 2.407685 3.666683 4.526519 2.782608 9 H 1.083360 2.139884 2.615806 3.431492 3.388295 10 H 2.145227 3.388332 4.539239 5.369354 3.866314 11 H 3.395008 3.867651 5.246885 6.032632 3.394966 12 H 3.866145 3.388339 4.542675 5.185394 2.144977 13 H 3.388886 2.141161 2.623454 3.139966 1.083446 14 H 4.172887 3.260804 2.026882 1.088962 4.053542 15 H 3.205796 2.668785 2.088107 1.095354 3.599748 16 H 3.801461 2.664337 2.089574 1.095185 2.941182 6 7 8 9 10 6 C 0.000000 7 C 1.391545 0.000000 8 C 2.406281 1.391315 0.000000 9 H 3.865551 3.401383 2.160288 0.000000 10 H 3.389794 2.149523 1.083762 2.487270 0.000000 11 H 2.150333 1.083253 2.150223 4.298715 2.478209 12 H 1.083738 2.149648 3.389690 4.949130 4.287044 13 H 2.159359 3.401043 3.865760 4.271513 4.949362 14 H 5.380328 5.978064 5.470995 4.123681 6.274958 15 H 4.670782 4.993602 4.376047 3.156714 5.076985 16 H 4.177962 4.977267 4.821287 4.173161 5.756930 11 12 13 14 15 11 H 0.000000 12 H 2.478182 0.000000 13 H 4.297994 2.485807 0.000000 14 H 7.049484 6.133956 3.909227 0.000000 15 H 6.004950 5.525464 3.837367 1.783905 0.000000 16 H 5.986778 4.778244 2.676330 1.783268 1.784435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8711048 1.5465926 1.2533124 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6233736997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.18D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.003879 -0.000943 -0.033726 Rot= 0.999998 0.000769 -0.001845 0.000140 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872419719 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.001503654 0.000864379 0.000024175 2 6 -0.002504098 -0.004131374 0.001132756 3 8 0.000854620 0.001479205 -0.002006163 4 6 -0.000129374 0.000186936 0.000531470 5 6 0.000056934 0.001621342 -0.000317211 6 6 0.000402734 0.000383214 0.000474245 7 6 -0.000196804 -0.000196417 -0.000255778 8 6 -0.000104131 -0.000009437 0.000132492 9 1 0.000104318 0.000138401 0.000108314 10 1 0.000085830 -0.000009000 0.000046223 11 1 0.000020230 0.000046847 0.000011789 12 1 -0.000002568 -0.000059495 0.000032694 13 1 -0.000285431 0.000008711 0.000071723 14 1 -0.000065863 0.000053676 0.000075763 15 1 -0.000141672 -0.000276958 0.000146893 16 1 0.000401622 -0.000100031 -0.000209385 ------------------------------------------------------------------- Cartesian Forces: Max 0.004131374 RMS 0.000899508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001710590 RMS 0.000419059 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 13 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00414 0.01796 0.02091 0.02195 0.02205 Eigenvalues --- 0.02255 0.02286 0.02418 0.02614 0.02911 Eigenvalues --- 0.09850 0.10406 0.12192 0.12490 0.14658 Eigenvalues --- 0.15832 0.15954 0.16028 0.17999 0.18417 Eigenvalues --- 0.20002 0.21639 0.22204 0.23437 0.25075 Eigenvalues --- 0.31542 0.32248 0.34018 0.34602 0.35465 Eigenvalues --- 0.35538 0.35641 0.35709 0.35914 0.36339 Eigenvalues --- 0.40477 0.42761 0.45773 0.47296 0.48470 Eigenvalues --- 0.505931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.07772783D-04 EMin= 4.14147870D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01201888 RMS(Int)= 0.00013015 Iteration 2 RMS(Cart)= 0.00017646 RMS(Int)= 0.00008082 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008082 Iteration 1 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63070 -0.00079 0.00000 -0.00176 -0.00173 2.62897 R2 2.62907 0.00005 0.00000 0.00044 0.00043 2.62951 R3 2.04725 -0.00004 0.00000 -0.00027 -0.00027 2.04698 R4 2.60995 -0.00014 0.00000 -0.00043 -0.00043 2.60952 R5 2.63132 0.00044 0.00000 0.00050 0.00053 2.63184 R6 2.69770 0.00005 0.00000 -0.00093 -0.00093 2.69676 R7 2.05784 -0.00005 0.00000 -0.00016 -0.00016 2.05768 R8 2.06992 -0.00028 0.00000 -0.00063 -0.00063 2.06929 R9 2.06960 -0.00035 0.00000 -0.00116 -0.00116 2.06844 R10 2.62864 -0.00038 0.00000 -0.00075 -0.00075 2.62789 R11 2.04742 0.00002 0.00000 0.00006 0.00006 2.04748 R12 2.62964 0.00036 0.00000 0.00105 0.00103 2.63067 R13 2.04797 0.00000 0.00000 -0.00004 -0.00004 2.04793 R14 2.62920 0.00018 0.00000 0.00014 0.00011 2.62931 R15 2.04705 -0.00001 0.00000 -0.00007 -0.00007 2.04699 R16 2.04801 -0.00006 0.00000 -0.00014 -0.00014 2.04787 A1 2.09042 -0.00028 0.00000 -0.00132 -0.00128 2.08914 A2 2.07889 -0.00001 0.00000 -0.00126 -0.00128 2.07761 A3 2.11381 0.00029 0.00000 0.00258 0.00255 2.11636 A4 2.08864 -0.00171 0.00000 -0.00752 -0.00788 2.08076 A5 2.09713 0.00052 0.00000 0.00297 0.00273 2.09986 A6 2.09384 0.00129 0.00000 0.00819 0.00785 2.10170 A7 1.99935 0.00090 0.00000 0.00326 0.00326 2.00261 A8 1.85926 0.00001 0.00000 -0.00026 -0.00026 1.85900 A9 1.93790 -0.00036 0.00000 -0.00258 -0.00258 1.93533 A10 1.94019 0.00051 0.00000 0.00381 0.00382 1.94400 A11 1.91129 0.00005 0.00000 0.00032 0.00032 1.91161 A12 1.91050 -0.00019 0.00000 -0.00116 -0.00116 1.90934 A13 1.90411 -0.00002 0.00000 -0.00017 -0.00017 1.90394 A14 2.09026 -0.00019 0.00000 -0.00169 -0.00164 2.08861 A15 2.08038 0.00038 0.00000 0.00341 0.00338 2.08376 A16 2.11248 -0.00019 0.00000 -0.00177 -0.00179 2.11069 A17 2.09968 -0.00013 0.00000 0.00022 0.00021 2.09989 A18 2.08829 0.00004 0.00000 -0.00019 -0.00018 2.08810 A19 2.09517 0.00009 0.00000 -0.00003 -0.00002 2.09515 A20 2.08902 0.00000 0.00000 0.00030 0.00026 2.08928 A21 2.09696 -0.00002 0.00000 -0.00034 -0.00033 2.09663 A22 2.09712 0.00002 0.00000 0.00012 0.00013 2.09725 A23 2.09956 0.00009 0.00000 0.00004 0.00002 2.09957 A24 2.08832 -0.00013 0.00000 -0.00029 -0.00029 2.08803 A25 2.09528 0.00004 0.00000 0.00030 0.00030 2.09558 D1 3.07554 0.00068 0.00000 0.02271 0.02254 3.09807 D2 0.02476 -0.00063 0.00000 -0.02380 -0.02380 0.00096 D3 -0.05435 0.00072 0.00000 0.02389 0.02374 -0.03061 D4 -3.10513 -0.00059 0.00000 -0.02262 -0.02259 -3.12772 D5 -0.00749 0.00029 0.00000 0.01205 0.01200 0.00451 D6 -3.14069 0.00017 0.00000 0.00548 0.00547 -3.13522 D7 3.12216 0.00025 0.00000 0.01082 0.01074 3.13290 D8 -0.01104 0.00013 0.00000 0.00425 0.00421 -0.00683 D9 1.79510 -0.00045 0.00000 0.00000 0.00000 1.79511 D10 -1.43713 0.00081 0.00000 0.04615 0.04611 -1.39102 D11 -0.02581 0.00054 0.00000 0.02075 0.02078 -0.00503 D12 3.10318 0.00044 0.00000 0.01638 0.01645 3.11964 D13 -3.07632 -0.00061 0.00000 -0.02508 -0.02528 -3.10161 D14 0.05268 -0.00071 0.00000 -0.02944 -0.02961 0.02306 D15 3.13422 0.00000 0.00000 -0.01298 -0.01298 3.12124 D16 -1.06915 -0.00013 0.00000 -0.01418 -0.01418 -1.08333 D17 1.05409 -0.00005 0.00000 -0.01355 -0.01355 1.04054 D18 0.00962 -0.00013 0.00000 -0.00592 -0.00594 0.00367 D19 3.14077 -0.00018 0.00000 -0.00585 -0.00584 3.13493 D20 -3.11915 -0.00003 0.00000 -0.00152 -0.00159 -3.12073 D21 0.01201 -0.00008 0.00000 -0.00144 -0.00148 0.01053 D22 0.00755 -0.00021 0.00000 -0.00582 -0.00580 0.00175 D23 3.13583 -0.00001 0.00000 0.00046 0.00048 3.13631 D24 -3.12357 -0.00017 0.00000 -0.00590 -0.00590 -3.12947 D25 0.00471 0.00004 0.00000 0.00039 0.00037 0.00508 D26 -0.00862 0.00013 0.00000 0.00274 0.00275 -0.00586 D27 3.12455 0.00025 0.00000 0.00934 0.00931 3.13386 D28 -3.13689 -0.00008 0.00000 -0.00354 -0.00352 -3.14042 D29 -0.00372 0.00005 0.00000 0.00306 0.00304 -0.00069 Item Value Threshold Converged? Maximum Force 0.001710 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.043971 0.001800 NO RMS Displacement 0.011967 0.001200 NO Predicted change in Energy=-1.047174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125905 -0.648934 -0.279833 2 6 0 0.111393 -0.453175 1.076918 3 8 0 1.337553 -0.806603 1.604650 4 6 0 2.220289 0.287671 1.849316 5 6 0 -0.894705 0.043446 1.902011 6 6 0 -2.139176 0.349527 1.362170 7 6 0 -2.382870 0.157574 0.005085 8 6 0 -1.375130 -0.345035 -0.812082 9 1 0 0.667252 -1.048420 -0.900049 10 1 0 -1.560701 -0.503514 -1.867937 11 1 0 -3.354898 0.392391 -0.411311 12 1 0 -2.923649 0.730079 2.005771 13 1 0 -0.700066 0.170785 2.960228 14 1 0 3.126794 -0.135994 2.278745 15 1 0 2.465186 0.807626 0.917249 16 1 0 1.783926 1.002577 2.554001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391189 0.000000 3 O 2.391202 1.380899 0.000000 4 C 3.303806 2.364930 1.427067 0.000000 5 C 2.414723 1.392711 2.407070 3.124998 0.000000 6 C 2.783227 2.406399 3.671931 4.387035 1.390619 7 C 2.413612 2.782659 4.162908 4.960564 2.413709 8 C 1.391476 2.406193 3.662279 4.517787 2.783528 9 H 1.083215 2.138152 2.604092 3.428713 3.388719 10 H 2.145195 3.386828 4.533277 5.360954 3.867198 11 H 3.395296 3.865874 5.246026 6.016985 3.394962 12 H 3.866915 3.387379 4.547542 5.165298 2.144491 13 H 3.391105 2.143513 2.635293 3.126702 1.083477 14 H 4.170070 3.261539 2.026204 1.088876 4.043091 15 H 3.204423 2.674968 2.085620 1.095023 3.583657 16 H 3.795466 2.664274 2.091327 1.094571 2.918919 6 7 8 9 10 6 C 0.000000 7 C 1.392089 0.000000 8 C 2.406980 1.391373 0.000000 9 H 3.866254 3.402489 2.161900 0.000000 10 H 3.390561 2.149700 1.083689 2.489479 0.000000 11 H 2.150593 1.083218 2.150325 4.300289 2.478618 12 H 1.083716 2.150104 3.390292 4.949890 4.287772 13 H 2.157957 3.400717 3.866795 4.272909 4.950409 14 H 5.367148 5.967589 5.464818 4.121481 6.269183 15 H 4.648436 4.975768 4.366605 3.159121 5.067951 16 H 4.151827 4.957136 4.808972 4.169414 5.745292 11 12 13 14 15 11 H 0.000000 12 H 2.478365 0.000000 13 H 4.297036 2.483570 0.000000 14 H 7.037608 6.118207 3.899152 0.000000 15 H 5.984219 5.498221 3.820752 1.783764 0.000000 16 H 5.964303 4.747217 2.650870 1.781966 1.783558 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8516681 1.5519142 1.2570724 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7589784559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.001236 -0.007030 -0.002585 Rot= 1.000000 -0.000027 -0.000432 0.000253 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872524091 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000153172 -0.000243737 -0.000006035 2 6 0.000261336 0.000247378 0.000163768 3 8 -0.000077809 -0.000009365 -0.000404588 4 6 -0.000016542 0.000033700 0.000248737 5 6 0.000016050 0.000000897 -0.000011631 6 6 0.000037638 -0.000025640 0.000003653 7 6 -0.000031103 0.000010523 -0.000038052 8 6 0.000013623 0.000019773 0.000025725 9 1 -0.000012345 0.000003802 0.000012209 10 1 -0.000008764 0.000000506 -0.000011669 11 1 0.000000312 0.000004307 -0.000000621 12 1 -0.000002021 0.000024434 0.000002669 13 1 -0.000042210 0.000020533 -0.000005437 14 1 0.000005055 -0.000011458 0.000025446 15 1 -0.000012596 -0.000029208 -0.000009530 16 1 0.000022545 -0.000046444 0.000005355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404588 RMS 0.000100682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363992 RMS 0.000068531 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 13 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.05D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 8.0709D-01 2.6516D-01 Trust test= 9.97D-01 RLast= 8.84D-02 DXMaxT set to 4.80D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.01795 0.02093 0.02195 0.02205 Eigenvalues --- 0.02253 0.02285 0.02437 0.02619 0.02909 Eigenvalues --- 0.09849 0.10402 0.12197 0.12490 0.14669 Eigenvalues --- 0.15829 0.15955 0.16009 0.17964 0.18417 Eigenvalues --- 0.19991 0.21585 0.22165 0.23450 0.25095 Eigenvalues --- 0.31517 0.32222 0.34018 0.34602 0.35464 Eigenvalues --- 0.35538 0.35641 0.35711 0.35914 0.36327 Eigenvalues --- 0.40495 0.42761 0.45777 0.47330 0.48471 Eigenvalues --- 0.505961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.72640041D-07 EMin= 4.15598807D-03 Quartic linear search produced a step of 0.00493. Iteration 1 RMS(Cart)= 0.00095587 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62897 0.00007 -0.00001 0.00021 0.00020 2.62917 R2 2.62951 -0.00001 0.00000 -0.00004 -0.00004 2.62947 R3 2.04698 -0.00002 0.00000 -0.00004 -0.00004 2.04694 R4 2.60952 -0.00012 0.00000 -0.00039 -0.00040 2.60912 R5 2.63184 0.00002 0.00000 0.00002 0.00003 2.63187 R6 2.69676 0.00003 0.00000 0.00001 0.00000 2.69677 R7 2.05768 0.00001 0.00000 0.00002 0.00002 2.05769 R8 2.06929 0.00000 0.00000 -0.00002 -0.00002 2.06927 R9 2.06844 -0.00003 -0.00001 -0.00008 -0.00009 2.06835 R10 2.62789 0.00000 0.00000 0.00003 0.00002 2.62791 R11 2.04748 -0.00001 0.00000 -0.00003 -0.00003 2.04745 R12 2.63067 0.00001 0.00001 -0.00001 -0.00001 2.63066 R13 2.04793 0.00001 0.00000 0.00003 0.00003 2.04795 R14 2.62931 -0.00003 0.00000 -0.00001 -0.00001 2.62930 R15 2.04699 0.00000 0.00000 -0.00001 -0.00001 2.04698 R16 2.04787 0.00001 0.00000 0.00003 0.00003 2.04791 A1 2.08914 0.00004 -0.00001 0.00017 0.00016 2.08930 A2 2.07761 -0.00002 -0.00001 -0.00006 -0.00007 2.07754 A3 2.11636 -0.00002 0.00001 -0.00010 -0.00009 2.11627 A4 2.08076 0.00000 -0.00004 -0.00001 -0.00005 2.08071 A5 2.09986 -0.00007 0.00001 -0.00026 -0.00025 2.09961 A6 2.10170 0.00007 0.00004 0.00027 0.00030 2.10200 A7 2.00261 0.00024 0.00002 0.00103 0.00105 2.00366 A8 1.85900 0.00001 0.00000 -0.00005 -0.00005 1.85895 A9 1.93533 -0.00003 -0.00001 -0.00015 -0.00016 1.93517 A10 1.94400 -0.00001 0.00002 -0.00006 -0.00004 1.94397 A11 1.91161 0.00002 0.00000 0.00019 0.00019 1.91180 A12 1.90934 -0.00002 -0.00001 -0.00016 -0.00016 1.90918 A13 1.90394 0.00003 0.00000 0.00022 0.00022 1.90417 A14 2.08861 0.00001 -0.00001 0.00005 0.00005 2.08866 A15 2.08376 0.00004 0.00002 0.00026 0.00028 2.08403 A16 2.11069 -0.00005 -0.00001 -0.00031 -0.00032 2.11037 A17 2.09989 0.00004 0.00000 0.00017 0.00017 2.10005 A18 2.08810 -0.00002 0.00000 -0.00013 -0.00013 2.08797 A19 2.09515 -0.00002 0.00000 -0.00003 -0.00003 2.09512 A20 2.08928 -0.00003 0.00000 -0.00017 -0.00016 2.08911 A21 2.09663 0.00002 0.00000 0.00013 0.00012 2.09676 A22 2.09725 0.00001 0.00000 0.00004 0.00004 2.09729 A23 2.09957 0.00001 0.00000 0.00004 0.00004 2.09961 A24 2.08803 0.00000 0.00000 0.00001 0.00001 2.08804 A25 2.09558 -0.00001 0.00000 -0.00005 -0.00005 2.09553 D1 3.09807 -0.00006 0.00011 -0.00021 -0.00010 3.09797 D2 0.00096 0.00005 -0.00012 -0.00011 -0.00023 0.00073 D3 -0.03061 -0.00007 0.00012 -0.00033 -0.00021 -0.03082 D4 -3.12772 0.00004 -0.00011 -0.00022 -0.00033 -3.12806 D5 0.00451 -0.00002 0.00006 -0.00011 -0.00005 0.00446 D6 -3.13522 -0.00001 0.00003 0.00005 0.00008 -3.13514 D7 3.13290 -0.00002 0.00005 0.00000 0.00005 3.13295 D8 -0.00683 0.00000 0.00002 0.00017 0.00019 -0.00664 D9 1.79511 0.00036 0.00000 0.00000 0.00000 1.79511 D10 -1.39102 0.00025 0.00023 -0.00012 0.00011 -1.39091 D11 -0.00503 -0.00005 0.00010 0.00024 0.00035 -0.00469 D12 3.11964 -0.00004 0.00008 0.00022 0.00030 3.11994 D13 -3.10161 0.00007 -0.00012 0.00036 0.00023 -3.10138 D14 0.02306 0.00007 -0.00015 0.00034 0.00019 0.02325 D15 3.12124 -0.00001 -0.00006 0.00137 0.00131 3.12255 D16 -1.08333 0.00001 -0.00007 0.00148 0.00141 -1.08191 D17 1.04054 0.00002 -0.00007 0.00163 0.00156 1.04210 D18 0.00367 0.00002 -0.00003 -0.00015 -0.00018 0.00349 D19 3.13493 0.00002 -0.00003 0.00008 0.00005 3.13499 D20 -3.12073 0.00001 -0.00001 -0.00014 -0.00015 -3.12088 D21 0.01053 0.00001 -0.00001 0.00010 0.00009 0.01062 D22 0.00175 0.00001 -0.00003 -0.00007 -0.00010 0.00165 D23 3.13631 0.00000 0.00000 -0.00003 -0.00003 3.13627 D24 -3.12947 0.00001 -0.00003 -0.00031 -0.00033 -3.12981 D25 0.00508 0.00000 0.00000 -0.00027 -0.00027 0.00482 D26 -0.00586 -0.00001 0.00001 0.00020 0.00022 -0.00564 D27 3.13386 -0.00002 0.00005 0.00003 0.00008 3.13394 D28 -3.14042 0.00001 -0.00002 0.00017 0.00015 -3.14027 D29 -0.00069 0.00000 0.00001 0.00000 0.00001 -0.00068 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003726 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-2.384219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126072 -0.648677 -0.279782 2 6 0 0.111304 -0.452757 1.077042 3 8 0 1.337392 -0.805914 1.604575 4 6 0 2.221029 0.287557 1.849584 5 6 0 -0.894996 0.043927 1.901873 6 6 0 -2.139556 0.349435 1.361884 7 6 0 -2.383324 0.157137 0.004866 8 6 0 -1.375330 -0.345207 -0.812141 9 1 0 0.667199 -1.047896 -0.899987 10 1 0 -1.560817 -0.503929 -1.867993 11 1 0 -3.355431 0.391492 -0.411592 12 1 0 -2.924051 0.730076 2.005430 13 1 0 -0.700748 0.171837 2.960078 14 1 0 3.127702 -0.137190 2.277608 15 1 0 2.465096 0.808372 0.917795 16 1 0 1.785898 1.001739 2.555694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391295 0.000000 3 O 2.391078 1.380689 0.000000 4 C 3.304484 2.365550 1.427068 0.000000 5 C 2.414656 1.392725 2.407109 3.125973 0.000000 6 C 2.783058 2.406454 3.671907 4.388210 1.390630 7 C 2.413617 2.782930 4.162963 4.961861 2.413829 8 C 1.391455 2.406379 3.662189 4.518736 2.783527 9 H 1.083194 2.138189 2.603948 3.428989 3.388651 10 H 2.145194 3.387010 4.533160 5.361827 3.867215 11 H 3.395304 3.866140 5.246075 6.018358 3.395094 12 H 3.866762 3.387386 4.547510 5.166427 2.144432 13 H 3.391193 2.143682 2.635792 3.127838 1.083462 14 H 4.170001 3.261839 2.026172 1.088885 4.044265 15 H 3.204893 2.675097 2.085498 1.095010 3.583714 16 H 3.797292 2.665752 2.091266 1.094525 2.920972 6 7 8 9 10 6 C 0.000000 7 C 1.392084 0.000000 8 C 2.406856 1.391367 0.000000 9 H 3.866066 3.402434 2.161808 0.000000 10 H 3.390468 2.149680 1.083707 2.489375 0.000000 11 H 2.150660 1.083214 2.150341 4.300223 2.478612 12 H 1.083731 2.150093 3.390204 4.949719 4.287724 13 H 2.157761 3.400669 3.866786 4.273070 4.950418 14 H 5.368366 5.968533 5.465082 4.120749 6.269187 15 H 4.648727 4.976417 4.367184 3.159509 5.068602 16 H 4.154500 4.960089 4.811438 4.170638 5.747742 11 12 13 14 15 11 H 0.000000 12 H 2.478452 0.000000 13 H 4.296946 2.483155 0.000000 14 H 7.038630 6.119636 3.901063 0.000000 15 H 5.984948 5.498363 3.820820 1.783879 0.000000 16 H 5.967450 4.749759 2.652484 1.781833 1.783651 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8529161 1.5514782 1.2567410 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7472303280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000170 0.000125 -0.000073 Rot= 1.000000 0.000034 0.000005 -0.000023 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) = -346.872524371 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000131301 -0.000236053 0.000042290 2 6 0.000179208 0.000356282 0.000058812 3 8 0.000030683 -0.000139692 -0.000339845 4 6 -0.000088624 0.000023746 0.000221390 5 6 0.000004542 -0.000005683 -0.000009140 6 6 0.000009222 0.000002439 0.000010409 7 6 0.000001003 0.000008134 -0.000015291 8 6 0.000002311 0.000001025 0.000006478 9 1 -0.000000342 -0.000008393 0.000006655 10 1 0.000000176 0.000002417 -0.000003115 11 1 -0.000000736 0.000008923 0.000004442 12 1 -0.000000607 0.000014986 -0.000001866 13 1 -0.000014180 0.000009611 0.000002493 14 1 0.000000177 -0.000012992 0.000006164 15 1 0.000004319 -0.000014359 0.000002018 16 1 0.000004149 -0.000010390 0.000008105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356282 RMS 0.000094947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372768 RMS 0.000058777 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 13 out of 43 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= -2.80D-07 DEPred=-2.38D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.00D-03 DXMaxT set to 4.80D-01 ITU= 0 1 0 Eigenvalues --- 0.00421 0.01801 0.02088 0.02186 0.02201 Eigenvalues --- 0.02254 0.02282 0.02443 0.02624 0.02914 Eigenvalues --- 0.09787 0.10248 0.12191 0.12491 0.14692 Eigenvalues --- 0.15058 0.15893 0.15963 0.17859 0.18396 Eigenvalues --- 0.19874 0.20558 0.22119 0.22641 0.25097 Eigenvalues --- 0.31040 0.32240 0.34054 0.34606 0.35463 Eigenvalues --- 0.35535 0.35643 0.35690 0.35922 0.36051 Eigenvalues --- 0.40110 0.42741 0.45731 0.47375 0.48502 Eigenvalues --- 0.508421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.15829184D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20965 -0.20965 Iteration 1 RMS(Cart)= 0.00014160 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 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 2.62917 0.00001 0.00004 0.00000 0.00005 2.62921 R2 2.62947 -0.00001 -0.00001 -0.00002 -0.00003 2.62944 R3 2.04694 0.00000 -0.00001 0.00001 0.00000 2.04694 R4 2.60912 -0.00006 -0.00008 -0.00011 -0.00020 2.60893 R5 2.63187 0.00001 0.00001 0.00002 0.00003 2.63190 R6 2.69677 0.00000 0.00000 0.00001 0.00001 2.69678 R7 2.05769 0.00000 0.00000 0.00001 0.00001 2.05770 R8 2.06927 0.00000 -0.00001 -0.00002 -0.00002 2.06925 R9 2.06835 0.00000 -0.00002 0.00002 0.00000 2.06836 R10 2.62791 0.00000 0.00000 -0.00001 0.00000 2.62791 R11 2.04745 0.00000 -0.00001 0.00001 0.00000 2.04745 R12 2.63066 0.00000 0.00000 0.00001 0.00001 2.63067 R13 2.04795 0.00000 0.00001 0.00000 0.00001 2.04796 R14 2.62930 -0.00001 0.00000 -0.00001 -0.00001 2.62929 R15 2.04698 0.00000 0.00000 0.00000 0.00000 2.04697 R16 2.04791 0.00000 0.00001 0.00000 0.00001 2.04792 A1 2.08930 0.00002 0.00003 0.00006 0.00009 2.08939 A2 2.07754 -0.00002 -0.00001 -0.00008 -0.00009 2.07745 A3 2.11627 0.00000 -0.00002 0.00002 0.00000 2.11627 A4 2.08071 0.00000 -0.00001 0.00004 0.00003 2.08074 A5 2.09961 -0.00002 -0.00005 -0.00006 -0.00012 2.09950 A6 2.10200 0.00001 0.00006 0.00002 0.00009 2.10209 A7 2.00366 0.00003 0.00022 -0.00004 0.00018 2.00383 A8 1.85895 0.00000 -0.00001 -0.00003 -0.00004 1.85891 A9 1.93517 0.00000 -0.00003 0.00004 0.00000 1.93517 A10 1.94397 0.00000 -0.00001 -0.00001 -0.00002 1.94394 A11 1.91180 0.00000 0.00004 0.00000 0.00004 1.91183 A12 1.90918 -0.00001 -0.00003 -0.00004 -0.00007 1.90911 A13 1.90417 0.00001 0.00005 0.00004 0.00009 1.90425 A14 2.08866 0.00001 0.00001 0.00002 0.00003 2.08869 A15 2.08403 0.00001 0.00006 0.00006 0.00012 2.08415 A16 2.11037 -0.00002 -0.00007 -0.00009 -0.00015 2.11022 A17 2.10005 0.00001 0.00003 0.00000 0.00004 2.10009 A18 2.08797 0.00000 -0.00003 0.00002 -0.00001 2.08796 A19 2.09512 -0.00001 -0.00001 -0.00002 -0.00003 2.09509 A20 2.08911 -0.00001 -0.00003 -0.00001 -0.00004 2.08907 A21 2.09676 0.00000 0.00003 -0.00002 0.00000 2.09676 A22 2.09729 0.00001 0.00001 0.00003 0.00004 2.09733 A23 2.09961 0.00000 0.00001 -0.00002 -0.00001 2.09961 A24 2.08804 0.00000 0.00000 -0.00001 -0.00001 2.08803 A25 2.09553 0.00000 -0.00001 0.00003 0.00002 2.09555 D1 3.09797 -0.00006 -0.00002 -0.00005 -0.00007 3.09790 D2 0.00073 0.00005 -0.00005 -0.00002 -0.00007 0.00067 D3 -0.03082 -0.00007 -0.00004 0.00010 0.00005 -0.03077 D4 -3.12806 0.00005 -0.00007 0.00012 0.00005 -3.12800 D5 0.00446 -0.00002 -0.00001 0.00007 0.00006 0.00452 D6 -3.13514 -0.00001 0.00002 0.00004 0.00006 -3.13509 D7 3.13295 -0.00002 0.00001 -0.00007 -0.00006 3.13289 D8 -0.00664 -0.00001 0.00004 -0.00011 -0.00007 -0.00671 D9 1.79511 0.00037 0.00000 0.00000 0.00000 1.79511 D10 -1.39091 0.00026 0.00002 -0.00003 -0.00001 -1.39092 D11 -0.00469 -0.00005 0.00007 -0.00005 0.00002 -0.00466 D12 3.11994 -0.00005 0.00006 0.00000 0.00006 3.12001 D13 -3.10138 0.00006 0.00005 -0.00002 0.00003 -3.10135 D14 0.02325 0.00007 0.00004 0.00003 0.00007 0.02332 D15 3.12255 0.00000 0.00027 -0.00032 -0.00004 3.12250 D16 -1.08191 0.00000 0.00030 -0.00032 -0.00002 -1.08193 D17 1.04210 0.00001 0.00033 -0.00025 0.00008 1.04218 D18 0.00349 0.00002 -0.00004 0.00006 0.00002 0.00351 D19 3.13499 0.00002 0.00001 0.00008 0.00009 3.13508 D20 -3.12088 0.00001 -0.00003 0.00001 -0.00002 -3.12090 D21 0.01062 0.00001 0.00002 0.00002 0.00004 0.01066 D22 0.00165 0.00001 -0.00002 -0.00001 -0.00003 0.00162 D23 3.13627 -0.00001 -0.00001 -0.00007 -0.00007 3.13620 D24 -3.12981 0.00002 -0.00007 -0.00002 -0.00009 -3.12990 D25 0.00482 0.00000 -0.00006 -0.00008 -0.00014 0.00468 D26 -0.00564 -0.00001 0.00005 -0.00006 -0.00001 -0.00566 D27 3.13394 -0.00002 0.00002 -0.00003 -0.00001 3.13394 D28 -3.14027 0.00000 0.00003 0.00000 0.00003 -3.14023 D29 -0.00068 0.00000 0.00000 0.00003 0.00004 -0.00064 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.644353D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3915 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3807 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.3927 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4271 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0889 -DE/DX = 0.0 ! ! R8 R(4,15) 1.095 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0945 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3906 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0835 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3921 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3914 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.0344 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.2534 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2161 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.299 -DE/DX = 0.0 ! ! A6 A(3,2,5) 120.4356 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.8012 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5098 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.8768 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.381 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5379 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3879 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.1007 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6712 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.4062 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.9153 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.3243 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.6318 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0414 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6974 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1353 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1661 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.299 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6357 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0652 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.5004 -DE/DX = -0.0001 ! ! D2 D(8,1,2,5) 0.042 -DE/DX = 0.0001 ! ! D3 D(9,1,2,3) -1.766 -DE/DX = -0.0001 ! ! D4 D(9,1,2,5) -179.2244 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) 0.2553 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.6304 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) 179.5051 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) -0.3807 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 102.852 -DE/DX = 0.0004 ! ! D10 D(5,2,3,4) -79.6931 -DE/DX = 0.0003 ! ! D11 D(1,2,5,6) -0.2686 -DE/DX = -0.0001 ! ! D12 D(1,2,5,13) 178.7594 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) -177.6957 -DE/DX = 0.0001 ! ! D14 D(3,2,5,13) 1.3323 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) 178.9088 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.9891 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.708 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.1999 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) 179.6216 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -178.8131 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.6086 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0947 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.6953 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.3246 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) 0.276 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.3234 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 179.5618 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) -179.9239 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.0387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03888442 RMS(Int)= 0.01146985 Iteration 2 RMS(Cart)= 0.00098646 RMS(Int)= 0.01144219 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.01144219 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01144219 Iteration 1 RMS(Cart)= 0.01594134 RMS(Int)= 0.00468653 Iteration 2 RMS(Cart)= 0.00653192 RMS(Int)= 0.00522187 Iteration 3 RMS(Cart)= 0.00267367 RMS(Int)= 0.00570132 Iteration 4 RMS(Cart)= 0.00109427 RMS(Int)= 0.00592979 Iteration 5 RMS(Cart)= 0.00044786 RMS(Int)= 0.00602795 Iteration 6 RMS(Cart)= 0.00018330 RMS(Int)= 0.00606885 Iteration 7 RMS(Cart)= 0.00007502 RMS(Int)= 0.00608571 Iteration 8 RMS(Cart)= 0.00003071 RMS(Int)= 0.00609264 Iteration 9 RMS(Cart)= 0.00001257 RMS(Int)= 0.00609547 Iteration 10 RMS(Cart)= 0.00000514 RMS(Int)= 0.00609663 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00609711 Iteration 12 RMS(Cart)= 0.00000086 RMS(Int)= 0.00609730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143080 -0.666643 -0.316963 2 6 0 0.135081 -0.429201 1.025881 3 8 0 1.364027 -0.798483 1.535174 4 6 0 2.213406 0.289928 1.897829 5 6 0 -0.854895 0.074992 1.866405 6 6 0 -2.112844 0.369734 1.351990 7 6 0 -2.391070 0.149913 0.006119 8 6 0 -1.405414 -0.373994 -0.823937 9 1 0 0.631163 -1.087134 -0.947130 10 1 0 -1.619260 -0.560596 -1.869881 11 1 0 -3.373883 0.374617 -0.390086 12 1 0 -2.881641 0.761225 2.007891 13 1 0 -0.636448 0.219849 2.917716 14 1 0 3.126330 -0.149881 2.296444 15 1 0 2.454226 0.905168 1.024119 16 1 0 1.749597 0.920505 2.663362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391756 0.000000 3 O 2.391477 1.380600 0.000000 4 C 3.372441 2.365771 1.427446 0.000000 5 C 2.413255 1.393105 2.407548 3.075981 0.000000 6 C 2.781987 2.407864 3.672453 4.361278 1.390658 7 C 2.413422 2.785090 4.163918 4.979896 2.413733 8 C 1.391457 2.407904 3.662704 4.576534 2.782552 9 H 1.083225 2.138165 2.604274 3.534627 3.387460 10 H 2.145206 3.388277 4.533321 5.441357 3.866272 11 H 3.395241 3.868323 5.246960 6.038173 3.395118 12 H 3.865678 3.388520 4.547729 5.117981 2.144442 13 H 3.390049 2.143726 2.636346 3.027663 1.083494 14 H 4.217343 3.261889 2.026309 1.088925 4.010693 15 H 3.318899 2.675626 2.086178 1.095393 3.514103 16 H 3.870866 2.666404 2.091983 1.094891 2.851914 6 7 8 9 10 6 C 0.000000 7 C 1.391797 0.000000 8 C 2.405877 1.391039 0.000000 9 H 3.864970 3.401891 2.161340 0.000000 10 H 3.389631 2.149393 1.083767 2.488597 0.000000 11 H 2.150599 1.083233 2.150236 4.299699 2.478532 12 H 1.083753 2.149757 3.389279 4.948573 4.286950 13 H 2.157245 3.400145 3.865737 4.272246 4.949354 14 H 5.348919 5.981402 5.506697 4.198223 6.328316 15 H 4.610023 5.008355 4.466361 3.343449 5.207398 16 H 4.116005 4.979948 4.877610 4.279856 5.838935 11 12 13 14 15 11 H 0.000000 12 H 2.478319 0.000000 13 H 4.296401 2.482289 0.000000 14 H 7.053036 6.083510 3.831603 0.000000 15 H 6.020657 5.427707 3.688853 1.784283 0.000000 16 H 5.989290 4.680104 2.499765 1.782064 1.784337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8874045 1.5486472 1.2487246 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6451120499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.16D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.004166 0.003088 -0.034065 Rot= 0.999998 0.000797 -0.001915 -0.000219 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872556918 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.001363274 0.000640597 -0.000083885 2 6 -0.002232915 -0.003933933 0.001494379 3 8 0.000646725 0.001732202 -0.002389149 4 6 -0.000113682 0.000139271 0.000755405 5 6 0.000017112 0.001571481 -0.000320599 6 6 0.000429335 0.000284600 0.000402124 7 6 -0.000308407 -0.000176472 -0.000227457 8 6 0.000045925 -0.000016962 0.000219891 9 1 0.000060537 0.000107774 0.000047311 10 1 0.000096543 -0.000009745 0.000050621 11 1 0.000029648 0.000061891 0.000010622 12 1 0.000011215 -0.000041693 0.000039029 13 1 -0.000365275 0.000073811 0.000022529 14 1 -0.000091180 0.000040675 0.000063967 15 1 -0.000106746 -0.000297272 0.000193962 16 1 0.000517888 -0.000176224 -0.000278751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003933933 RMS 0.000897154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001894562 RMS 0.000465520 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 14 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00421 0.01801 0.02089 0.02186 0.02201 Eigenvalues --- 0.02255 0.02283 0.02443 0.02624 0.02915 Eigenvalues --- 0.09786 0.10248 0.12189 0.12490 0.14692 Eigenvalues --- 0.15059 0.15893 0.15962 0.17859 0.18396 Eigenvalues --- 0.19858 0.20554 0.22118 0.22628 0.25064 Eigenvalues --- 0.31037 0.32232 0.34054 0.34606 0.35463 Eigenvalues --- 0.35535 0.35643 0.35690 0.35922 0.36051 Eigenvalues --- 0.40112 0.42735 0.45725 0.47374 0.48500 Eigenvalues --- 0.508391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12177443D-04 EMin= 4.20868533D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01094591 RMS(Int)= 0.00015246 Iteration 2 RMS(Cart)= 0.00022060 RMS(Int)= 0.00008020 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008020 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63004 -0.00067 0.00000 -0.00101 -0.00099 2.62905 R2 2.62947 -0.00007 0.00000 -0.00014 -0.00015 2.62933 R3 2.04700 -0.00002 0.00000 -0.00022 -0.00022 2.04678 R4 2.60896 -0.00025 0.00000 -0.00223 -0.00223 2.60673 R5 2.63259 0.00053 0.00000 0.00075 0.00078 2.63337 R6 2.69748 0.00011 0.00000 -0.00112 -0.00112 2.69636 R7 2.05777 -0.00007 0.00000 -0.00022 -0.00022 2.05755 R8 2.06999 -0.00034 0.00000 -0.00096 -0.00096 2.06903 R9 2.06904 -0.00051 0.00000 -0.00155 -0.00155 2.06750 R10 2.62796 -0.00037 0.00000 -0.00066 -0.00066 2.62730 R11 2.04751 -0.00004 0.00000 -0.00012 -0.00012 2.04739 R12 2.63012 0.00030 0.00000 0.00084 0.00082 2.63093 R13 2.04800 0.00000 0.00000 0.00002 0.00002 2.04801 R14 2.62868 0.00018 0.00000 0.00020 0.00018 2.62886 R15 2.04701 -0.00002 0.00000 -0.00013 -0.00013 2.04688 R16 2.04802 -0.00006 0.00000 -0.00011 -0.00011 2.04792 A1 2.09091 -0.00025 0.00000 -0.00066 -0.00062 2.09028 A2 2.07679 0.00004 0.00000 -0.00131 -0.00133 2.07546 A3 2.11544 0.00021 0.00000 0.00195 0.00193 2.11737 A4 2.08083 -0.00189 0.00000 -0.00828 -0.00861 2.07222 A5 2.09654 0.00041 0.00000 0.00188 0.00166 2.09820 A6 2.10227 0.00157 0.00000 0.00989 0.00958 2.11185 A7 2.00363 0.00166 0.00000 0.00813 0.00813 2.01176 A8 1.85865 -0.00006 0.00000 -0.00101 -0.00101 1.85764 A9 1.93525 -0.00025 0.00000 -0.00182 -0.00182 1.93342 A10 1.94412 0.00053 0.00000 0.00392 0.00392 1.94804 A11 1.91189 0.00003 0.00000 0.00042 0.00042 1.91230 A12 1.90902 -0.00023 0.00000 -0.00204 -0.00204 1.90698 A13 1.90429 -0.00002 0.00000 0.00045 0.00045 1.90474 A14 2.09017 -0.00018 0.00000 -0.00146 -0.00142 2.08875 A15 2.08350 0.00047 0.00000 0.00485 0.00483 2.08833 A16 2.10942 -0.00029 0.00000 -0.00343 -0.00345 2.10597 A17 2.10024 -0.00007 0.00000 0.00079 0.00079 2.10103 A18 2.08791 0.00000 0.00000 -0.00062 -0.00062 2.08730 A19 2.09496 0.00007 0.00000 -0.00015 -0.00015 2.09481 A20 2.08847 -0.00006 0.00000 -0.00035 -0.00040 2.08808 A21 2.09706 0.00002 0.00000 -0.00012 -0.00010 2.09695 A22 2.09758 0.00004 0.00000 0.00054 0.00055 2.09814 A23 2.09974 0.00016 0.00000 0.00028 0.00026 2.10000 A24 2.08797 -0.00017 0.00000 -0.00062 -0.00062 2.08735 A25 2.09546 0.00002 0.00000 0.00037 0.00038 2.09584 D1 3.07382 0.00062 0.00000 0.02112 0.02091 3.09473 D2 0.02223 -0.00056 0.00000 -0.02360 -0.02359 -0.00137 D3 -0.05782 0.00066 0.00000 0.02334 0.02316 -0.03467 D4 -3.10942 -0.00052 0.00000 -0.02138 -0.02134 -3.13076 D5 -0.00404 0.00026 0.00000 0.01167 0.01162 0.00758 D6 -3.14088 0.00015 0.00000 0.00548 0.00548 -3.13540 D7 3.12738 0.00022 0.00000 0.00938 0.00929 3.13667 D8 -0.00946 0.00010 0.00000 0.00320 0.00315 -0.00631 D9 1.94470 -0.00013 0.00000 0.00000 0.00000 1.94470 D10 -1.28720 0.00099 0.00000 0.04444 0.04443 -1.24276 D11 -0.02626 0.00049 0.00000 0.02096 0.02098 -0.00528 D12 3.10127 0.00041 0.00000 0.01758 0.01764 3.11891 D13 -3.07674 -0.00052 0.00000 -0.02337 -0.02358 -3.10032 D14 0.05080 -0.00061 0.00000 -0.02674 -0.02693 0.02387 D15 3.12250 0.00002 0.00000 -0.00352 -0.00352 3.11898 D16 -1.08199 -0.00012 0.00000 -0.00462 -0.00462 -1.08661 D17 1.04234 0.00004 0.00000 -0.00261 -0.00261 1.03973 D18 0.01215 -0.00012 0.00000 -0.00634 -0.00637 0.00578 D19 3.14085 -0.00015 0.00000 -0.00484 -0.00483 3.13602 D20 -3.11517 -0.00004 0.00000 -0.00298 -0.00306 -3.11823 D21 0.01353 -0.00007 0.00000 -0.00148 -0.00152 0.01201 D22 0.00592 -0.00019 0.00000 -0.00558 -0.00555 0.00037 D23 3.13477 0.00001 0.00000 0.00083 0.00085 3.13562 D24 -3.12272 -0.00016 0.00000 -0.00709 -0.00710 -3.12983 D25 0.00612 0.00004 0.00000 -0.00068 -0.00070 0.00542 D26 -0.01000 0.00012 0.00000 0.00291 0.00292 -0.00708 D27 3.12682 0.00023 0.00000 0.00911 0.00909 3.13591 D28 -3.13884 -0.00008 0.00000 -0.00350 -0.00348 3.14086 D29 -0.00202 0.00003 0.00000 0.00271 0.00268 0.00066 Item Value Threshold Converged? Maximum Force 0.001895 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.034741 0.001800 NO RMS Displacement 0.010916 0.001200 NO Predicted change in Energy=-1.068437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143330 -0.673622 -0.315904 2 6 0 0.130629 -0.447585 1.029228 3 8 0 1.370078 -0.799719 1.521739 4 6 0 2.208548 0.291831 1.897757 5 6 0 -0.853044 0.073810 1.867336 6 6 0 -2.108885 0.373387 1.351514 7 6 0 -2.389446 0.148919 0.006448 8 6 0 -1.405039 -0.378694 -0.822899 9 1 0 0.633576 -1.089008 -0.945982 10 1 0 -1.617256 -0.561246 -1.869832 11 1 0 -3.370872 0.378511 -0.390210 12 1 0 -2.874517 0.773961 2.005647 13 1 0 -0.636425 0.226429 2.917863 14 1 0 3.128473 -0.144881 2.283150 15 1 0 2.436529 0.922537 1.032305 16 1 0 1.746275 0.905370 2.676773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391232 0.000000 3 O 2.383954 1.379420 0.000000 4 C 3.371013 2.370407 1.426851 0.000000 5 C 2.414309 1.393517 2.413454 3.069496 0.000000 6 C 2.782071 2.406924 3.675369 4.352616 1.390308 7 C 2.413613 2.784363 4.162937 4.973835 2.414349 8 C 1.391380 2.406948 3.657303 4.572700 2.783312 9 H 1.083109 2.136781 2.591480 3.531870 3.387764 10 H 2.144710 3.387118 4.525902 5.436842 3.867007 11 H 3.395517 3.867525 5.245987 6.030940 3.395411 12 H 3.865809 3.387694 4.552716 5.107019 2.143757 13 H 3.392711 2.147000 2.651074 3.023039 1.083431 14 H 4.211810 3.263590 2.024972 1.088810 4.009140 15 H 3.319798 2.682241 2.083993 1.094884 3.498414 16 H 3.875557 2.674921 2.093551 1.094071 2.846601 6 7 8 9 10 6 C 0.000000 7 C 1.392230 0.000000 8 C 2.406055 1.391133 0.000000 9 H 3.864994 3.402683 2.162324 0.000000 10 H 3.390031 2.149660 1.083711 2.489634 0.000000 11 H 2.150870 1.083165 2.150600 4.300942 2.479434 12 H 1.083762 2.150062 3.389491 4.948685 4.287519 13 H 2.154805 3.399328 3.866555 4.274643 4.950201 14 H 5.344761 5.976381 5.500450 4.188458 6.320013 15 H 4.589580 4.994087 4.460115 3.348219 5.201652 16 H 4.111153 4.980667 4.881322 4.282522 5.842596 11 12 13 14 15 11 H 0.000000 12 H 2.478483 0.000000 13 H 4.294610 2.478101 0.000000 14 H 7.047147 6.079241 3.836038 0.000000 15 H 6.003784 5.401544 3.671912 1.784035 0.000000 16 H 5.989087 4.671124 2.489246 1.780011 1.783541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8762033 1.5516536 1.2502570 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7181173902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.15D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000073 -0.005471 -0.002601 Rot= 1.000000 0.000234 -0.000370 0.000072 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872665032 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000150653 -0.000526840 0.000059892 2 6 0.000045353 0.000673998 0.000145442 3 8 0.000240645 -0.000148422 -0.000630999 4 6 -0.000177238 -0.000028863 0.000562376 5 6 0.000070067 0.000028799 0.000025928 6 6 -0.000034170 -0.000008721 -0.000089011 7 6 -0.000055641 0.000016532 0.000050156 8 6 0.000033128 0.000002701 -0.000004973 9 1 -0.000026219 0.000021421 -0.000016889 10 1 -0.000013163 0.000006614 -0.000002698 11 1 0.000001367 0.000018009 -0.000014302 12 1 0.000012524 0.000000621 0.000009047 13 1 0.000015407 -0.000001402 -0.000020246 14 1 0.000011685 -0.000010148 -0.000018338 15 1 -0.000010790 -0.000013703 -0.000025475 16 1 0.000037699 -0.000030596 -0.000029909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673998 RMS 0.000184751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717383 RMS 0.000115763 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 14 out of 43 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= -1.08D-04 DEPred=-1.07D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 8.0709D-01 2.4883D-01 Trust test= 1.01D+00 RLast= 8.29D-02 DXMaxT set to 4.80D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.01800 0.02089 0.02190 0.02200 Eigenvalues --- 0.02253 0.02283 0.02432 0.02632 0.02911 Eigenvalues --- 0.09780 0.10253 0.12190 0.12490 0.14709 Eigenvalues --- 0.15046 0.15891 0.15963 0.17813 0.18394 Eigenvalues --- 0.19859 0.20418 0.22119 0.22531 0.25050 Eigenvalues --- 0.31029 0.32321 0.34045 0.34606 0.35462 Eigenvalues --- 0.35535 0.35643 0.35691 0.35922 0.36052 Eigenvalues --- 0.40103 0.42744 0.45731 0.47431 0.48504 Eigenvalues --- 0.508371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.22703193D-07 EMin= 4.21673104D-03 Quartic linear search produced a step of 0.01994. Iteration 1 RMS(Cart)= 0.00206031 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62905 0.00008 -0.00002 0.00025 0.00023 2.62928 R2 2.62933 0.00000 0.00000 -0.00007 -0.00007 2.62926 R3 2.04678 -0.00001 0.00000 -0.00004 -0.00005 2.04673 R4 2.60673 0.00009 -0.00004 0.00016 0.00012 2.60685 R5 2.63337 -0.00004 0.00002 -0.00019 -0.00017 2.63319 R6 2.69636 0.00000 -0.00002 -0.00005 -0.00007 2.69628 R7 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R8 2.06903 0.00001 -0.00002 0.00003 0.00002 2.06905 R9 2.06750 -0.00005 -0.00003 -0.00008 -0.00011 2.06739 R10 2.62730 0.00007 -0.00001 0.00021 0.00020 2.62750 R11 2.04739 -0.00002 0.00000 -0.00005 -0.00005 2.04734 R12 2.63093 -0.00003 0.00002 -0.00015 -0.00013 2.63080 R13 2.04801 -0.00001 0.00000 -0.00001 -0.00001 2.04801 R14 2.62886 0.00002 0.00000 0.00012 0.00012 2.62898 R15 2.04688 0.00001 0.00000 0.00002 0.00002 2.04690 R16 2.04792 0.00001 0.00000 0.00002 0.00001 2.04793 A1 2.09028 0.00000 -0.00001 0.00001 0.00000 2.09028 A2 2.07546 0.00003 -0.00003 0.00015 0.00012 2.07558 A3 2.11737 -0.00003 0.00004 -0.00015 -0.00011 2.11726 A4 2.07222 -0.00005 -0.00017 -0.00019 -0.00037 2.07185 A5 2.09820 -0.00001 0.00003 0.00000 0.00003 2.09823 A6 2.11185 0.00006 0.00019 0.00019 0.00037 2.11222 A7 2.01176 0.00015 0.00016 0.00052 0.00069 2.01245 A8 1.85764 0.00000 -0.00002 -0.00001 -0.00003 1.85761 A9 1.93342 -0.00004 -0.00004 -0.00018 -0.00021 1.93321 A10 1.94804 0.00003 0.00008 0.00011 0.00019 1.94822 A11 1.91230 0.00000 0.00001 -0.00004 -0.00003 1.91227 A12 1.90698 0.00000 -0.00004 0.00010 0.00006 1.90703 A13 1.90474 0.00001 0.00001 0.00003 0.00004 1.90477 A14 2.08875 -0.00001 -0.00003 -0.00008 -0.00011 2.08864 A15 2.08833 -0.00001 0.00010 -0.00005 0.00005 2.08838 A16 2.10597 0.00002 -0.00007 0.00013 0.00006 2.10603 A17 2.10103 0.00003 0.00002 0.00014 0.00016 2.10119 A18 2.08730 -0.00003 -0.00001 -0.00016 -0.00018 2.08712 A19 2.09481 -0.00001 0.00000 0.00002 0.00002 2.09482 A20 2.08808 -0.00002 -0.00001 -0.00009 -0.00010 2.08798 A21 2.09695 0.00003 0.00000 0.00014 0.00013 2.09709 A22 2.09814 0.00000 0.00001 -0.00004 -0.00003 2.09811 A23 2.10000 0.00001 0.00001 0.00002 0.00003 2.10002 A24 2.08735 0.00000 -0.00001 0.00006 0.00005 2.08740 A25 2.09584 -0.00001 0.00001 -0.00009 -0.00008 2.09576 D1 3.09473 -0.00010 0.00042 -0.00006 0.00036 3.09508 D2 -0.00137 0.00010 -0.00047 0.00004 -0.00043 -0.00180 D3 -0.03467 -0.00013 0.00046 -0.00054 -0.00008 -0.03475 D4 -3.13076 0.00007 -0.00043 -0.00045 -0.00087 -3.13163 D5 0.00758 -0.00004 0.00023 -0.00029 -0.00006 0.00751 D6 -3.13540 -0.00003 0.00011 -0.00023 -0.00012 -3.13552 D7 3.13667 -0.00002 0.00019 0.00021 0.00039 3.13706 D8 -0.00631 -0.00001 0.00006 0.00027 0.00033 -0.00597 D9 1.94470 0.00072 0.00000 0.00000 0.00000 1.94470 D10 -1.24276 0.00051 0.00089 -0.00010 0.00079 -1.24198 D11 -0.00528 -0.00009 0.00042 0.00027 0.00069 -0.00459 D12 3.11891 -0.00008 0.00035 0.00019 0.00055 3.11946 D13 -3.10032 0.00012 -0.00047 0.00037 -0.00010 -3.10042 D14 0.02387 0.00013 -0.00054 0.00030 -0.00024 0.02363 D15 3.11898 0.00003 -0.00007 0.00488 0.00481 3.12379 D16 -1.08661 0.00001 -0.00009 0.00473 0.00463 -1.08198 D17 1.03973 0.00001 -0.00005 0.00471 0.00466 1.04439 D18 0.00578 0.00003 -0.00013 -0.00032 -0.00045 0.00533 D19 3.13602 0.00002 -0.00010 -0.00019 -0.00029 3.13573 D20 -3.11823 0.00002 -0.00006 -0.00024 -0.00031 -3.11854 D21 0.01201 0.00001 -0.00003 -0.00012 -0.00015 0.01186 D22 0.00037 0.00002 -0.00011 0.00007 -0.00004 0.00032 D23 3.13562 0.00000 0.00002 0.00034 0.00036 3.13597 D24 -3.12983 0.00003 -0.00014 -0.00006 -0.00020 -3.13003 D25 0.00542 0.00001 -0.00001 0.00022 0.00020 0.00563 D26 -0.00708 -0.00001 0.00006 0.00024 0.00030 -0.00678 D27 3.13591 -0.00003 0.00018 0.00018 0.00036 3.13626 D28 3.14086 0.00000 -0.00007 -0.00003 -0.00010 3.14076 D29 0.00066 -0.00001 0.00005 -0.00010 -0.00004 0.00062 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008395 0.001800 NO RMS Displacement 0.002060 0.001200 NO Predicted change in Energy=-3.020297D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143401 -0.674012 -0.315555 2 6 0 0.130248 -0.447604 1.029707 3 8 0 1.369901 -0.799442 1.522093 4 6 0 2.208856 0.291664 1.898173 5 6 0 -0.853371 0.074499 1.867285 6 6 0 -2.109227 0.373685 1.350986 7 6 0 -2.389628 0.148650 0.006053 8 6 0 -1.404939 -0.379177 -0.822931 9 1 0 0.633683 -1.089198 -0.945503 10 1 0 -1.616919 -0.561878 -1.869894 11 1 0 -3.370904 0.378244 -0.390995 12 1 0 -2.874902 0.774580 2.004865 13 1 0 -0.636885 0.227869 2.917702 14 1 0 3.130612 -0.145448 2.278707 15 1 0 2.432994 0.924937 1.033582 16 1 0 1.749175 0.902631 2.680657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391356 0.000000 3 O 2.383855 1.379484 0.000000 4 C 3.371384 2.370941 1.426812 0.000000 5 C 2.414356 1.393425 2.413683 3.070073 0.000000 6 C 2.781995 2.406862 3.675573 4.353387 1.390414 7 C 2.413657 2.784449 4.163089 4.974598 2.414491 8 C 1.391344 2.407021 3.657253 4.573177 2.783400 9 H 1.083085 2.136947 2.591333 3.531917 3.387815 10 H 2.144714 3.387231 4.525827 5.437225 3.867104 11 H 3.395542 3.867620 5.246149 6.031708 3.395595 12 H 3.865729 3.387564 4.552907 5.107757 2.143742 13 H 3.392766 2.146924 2.651468 3.023533 1.083404 14 H 4.210551 3.263968 2.024914 1.088810 4.011205 15 H 3.318828 2.680769 2.083816 1.094893 3.495497 16 H 3.878779 2.677629 2.093602 1.094015 2.849670 6 7 8 9 10 6 C 0.000000 7 C 1.392160 0.000000 8 C 2.405980 1.391197 0.000000 9 H 3.864898 3.402665 2.162206 0.000000 10 H 3.389943 2.149677 1.083719 2.489533 0.000000 11 H 2.150894 1.083173 2.150645 4.300881 2.479403 12 H 1.083759 2.150007 3.389451 4.948586 4.287471 13 H 2.154913 3.399423 3.866620 4.274735 4.950277 14 H 5.346595 5.976998 5.499638 4.185792 6.318494 15 H 4.586545 4.991605 4.458373 3.348289 5.200249 16 H 4.115224 4.985146 4.885345 4.284943 5.846613 11 12 13 14 15 11 H 0.000000 12 H 2.478557 0.000000 13 H 4.294758 2.478080 0.000000 14 H 7.047785 6.081746 3.839494 0.000000 15 H 6.001127 5.398125 3.668783 1.784021 0.000000 16 H 5.993766 4.674952 2.490939 1.780000 1.783525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8767143 1.5513658 1.2500437 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7063017528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.15D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000028 -0.000379 0.000106 Rot= 1.000000 0.000108 0.000043 0.000030 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) = -346.872665361 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000180339 -0.000499288 0.000117834 2 6 0.000184864 0.000735540 0.000041125 3 8 0.000192823 -0.000235681 -0.000622364 4 6 -0.000207943 -0.000009526 0.000474109 5 6 0.000005329 -0.000001835 0.000001981 6 6 -0.000004017 0.000006877 -0.000013931 7 6 -0.000010360 0.000009501 0.000013544 8 6 0.000002770 0.000002520 0.000002347 9 1 -0.000011643 -0.000000267 -0.000005736 10 1 -0.000006262 0.000003388 0.000000397 11 1 0.000002921 0.000009974 -0.000000819 12 1 0.000006486 0.000007991 0.000006349 13 1 0.000008949 0.000000028 -0.000003100 14 1 0.000000864 -0.000013502 -0.000005580 15 1 0.000005951 -0.000006135 -0.000006783 16 1 0.000009606 -0.000009586 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735540 RMS 0.000183855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741157 RMS 0.000115357 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 14 out of 43 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=-3.02D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 8.43D-03 DXMaxT set to 4.80D-01 ITU= 0 1 0 Eigenvalues --- 0.00368 0.01802 0.02090 0.02190 0.02208 Eigenvalues --- 0.02253 0.02281 0.02403 0.02638 0.02913 Eigenvalues --- 0.09770 0.10251 0.12193 0.12462 0.14612 Eigenvalues --- 0.15125 0.15893 0.15966 0.17805 0.18369 Eigenvalues --- 0.19816 0.21121 0.22112 0.23047 0.24968 Eigenvalues --- 0.31092 0.32188 0.34018 0.34606 0.35459 Eigenvalues --- 0.35535 0.35648 0.35690 0.35916 0.36050 Eigenvalues --- 0.40144 0.42717 0.45768 0.47382 0.48535 Eigenvalues --- 0.512431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.30285626D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09965 -0.09965 Iteration 1 RMS(Cart)= 0.00043241 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62928 0.00001 0.00002 0.00000 0.00002 2.62931 R2 2.62926 0.00000 -0.00001 0.00000 -0.00001 2.62925 R3 2.04673 0.00000 0.00000 0.00000 -0.00001 2.04673 R4 2.60685 0.00000 0.00001 0.00001 0.00002 2.60687 R5 2.63319 -0.00001 -0.00002 -0.00002 -0.00004 2.63316 R6 2.69628 0.00000 -0.00001 0.00002 0.00001 2.69630 R7 2.05755 0.00000 0.00000 0.00000 0.00000 2.05756 R8 2.06905 0.00000 0.00000 0.00000 0.00001 2.06905 R9 2.06739 0.00000 -0.00001 0.00000 -0.00001 2.06738 R10 2.62750 0.00001 0.00002 0.00001 0.00003 2.62753 R11 2.04734 0.00000 -0.00001 0.00000 -0.00001 2.04733 R12 2.63080 -0.00001 -0.00001 -0.00001 -0.00003 2.63077 R13 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R14 2.62898 0.00000 0.00001 0.00002 0.00003 2.62901 R15 2.04690 0.00000 0.00000 -0.00001 0.00000 2.04690 R16 2.04793 0.00000 0.00000 0.00000 0.00000 2.04794 A1 2.09028 0.00000 0.00000 -0.00003 -0.00003 2.09025 A2 2.07558 0.00001 0.00001 0.00005 0.00006 2.07565 A3 2.11726 -0.00001 -0.00001 -0.00003 -0.00004 2.11722 A4 2.07185 0.00000 -0.00004 0.00003 -0.00001 2.07184 A5 2.09823 -0.00001 0.00000 0.00001 0.00001 2.09824 A6 2.11222 0.00000 0.00004 -0.00003 0.00000 2.11223 A7 2.01245 -0.00002 0.00007 -0.00015 -0.00008 2.01237 A8 1.85761 -0.00001 0.00000 -0.00005 -0.00005 1.85756 A9 1.93321 0.00000 -0.00002 0.00003 0.00001 1.93323 A10 1.94822 0.00000 0.00002 0.00001 0.00003 1.94825 A11 1.91227 0.00000 0.00000 -0.00002 -0.00002 1.91225 A12 1.90703 0.00000 0.00001 -0.00002 -0.00002 1.90702 A13 1.90477 0.00000 0.00000 0.00004 0.00004 1.90481 A14 2.08864 0.00001 -0.00001 0.00002 0.00001 2.08865 A15 2.08838 -0.00001 0.00000 -0.00005 -0.00005 2.08833 A16 2.10603 0.00000 0.00001 0.00003 0.00004 2.10607 A17 2.10119 0.00000 0.00002 -0.00002 0.00000 2.10119 A18 2.08712 -0.00001 -0.00002 -0.00002 -0.00004 2.08708 A19 2.09482 0.00000 0.00000 0.00004 0.00004 2.09487 A20 2.08798 -0.00001 -0.00001 -0.00001 -0.00002 2.08796 A21 2.09709 0.00001 0.00001 0.00004 0.00005 2.09714 A22 2.09811 0.00000 0.00000 -0.00003 -0.00004 2.09807 A23 2.10002 0.00000 0.00000 0.00002 0.00002 2.10005 A24 2.08740 0.00000 0.00001 0.00000 0.00001 2.08740 A25 2.09576 0.00000 -0.00001 -0.00002 -0.00003 2.09573 D1 3.09508 -0.00012 0.00004 0.00005 0.00009 3.09517 D2 -0.00180 0.00011 -0.00004 0.00001 -0.00004 -0.00183 D3 -0.03475 -0.00013 -0.00001 0.00006 0.00005 -0.03470 D4 -3.13163 0.00009 -0.00009 0.00001 -0.00007 -3.13170 D5 0.00751 -0.00004 -0.00001 0.00004 0.00004 0.00755 D6 -3.13552 -0.00003 -0.00001 0.00002 0.00001 -3.13551 D7 3.13706 -0.00003 0.00004 0.00004 0.00008 3.13713 D8 -0.00597 -0.00001 0.00003 0.00002 0.00005 -0.00592 D9 1.94470 0.00074 0.00000 0.00000 0.00000 1.94470 D10 -1.24198 0.00052 0.00008 0.00005 0.00013 -1.24185 D11 -0.00459 -0.00011 0.00007 -0.00007 0.00000 -0.00459 D12 3.11946 -0.00009 0.00005 0.00003 0.00008 3.11954 D13 -3.10042 0.00012 -0.00001 -0.00012 -0.00013 -3.10055 D14 0.02363 0.00014 -0.00002 -0.00002 -0.00004 0.02358 D15 3.12379 0.00000 0.00048 0.00056 0.00104 3.12483 D16 -1.08198 0.00000 0.00046 0.00054 0.00100 -1.08098 D17 1.04439 0.00001 0.00046 0.00061 0.00108 1.04547 D18 0.00533 0.00004 -0.00004 0.00008 0.00003 0.00537 D19 3.13573 0.00003 -0.00003 0.00007 0.00004 3.13577 D20 -3.11854 0.00003 -0.00003 -0.00002 -0.00005 -3.11858 D21 0.01186 0.00001 -0.00001 -0.00003 -0.00004 0.01182 D22 0.00032 0.00002 0.00000 -0.00003 -0.00003 0.00029 D23 3.13597 -0.00001 0.00004 0.00001 0.00004 3.13602 D24 -3.13003 0.00003 -0.00002 -0.00002 -0.00004 -3.13007 D25 0.00563 0.00001 0.00002 0.00002 0.00004 0.00566 D26 -0.00678 -0.00002 0.00003 -0.00003 0.00000 -0.00678 D27 3.13626 -0.00003 0.00004 -0.00001 0.00002 3.13629 D28 3.14076 0.00001 -0.00001 -0.00007 -0.00008 3.14068 D29 0.00062 -0.00001 0.00000 -0.00005 -0.00006 0.00056 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001846 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-9.599813D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143379 -0.674178 -0.315508 2 6 0 0.130229 -0.447720 1.029767 3 8 0 1.369892 -0.799516 1.522194 4 6 0 2.208737 0.291697 1.898234 5 6 0 -0.853360 0.074514 1.867266 6 6 0 -2.109184 0.373799 1.350907 7 6 0 -2.389572 0.148688 0.006000 8 6 0 -1.404884 -0.379283 -0.822918 9 1 0 0.633672 -1.089404 -0.945463 10 1 0 -1.616866 -0.562021 -1.869876 11 1 0 -3.370783 0.378377 -0.391151 12 1 0 -2.874800 0.774835 2.004767 13 1 0 -0.636832 0.227972 2.917657 14 1 0 3.130932 -0.145332 2.277803 15 1 0 2.432017 0.925519 1.033819 16 1 0 1.749474 0.902053 2.681435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391369 0.000000 3 O 2.383872 1.379496 0.000000 4 C 3.371352 2.370900 1.426819 0.000000 5 C 2.414356 1.393406 2.413680 3.069945 0.000000 6 C 2.782011 2.406863 3.675591 4.353245 1.390429 7 C 2.413682 2.784457 4.163112 4.974480 2.414490 8 C 1.391339 2.407010 3.657257 4.573088 2.783380 9 H 1.083081 2.136995 2.591406 3.531979 3.387833 10 H 2.144715 3.387231 4.525844 5.437161 3.867086 11 H 3.395546 3.867625 5.246171 6.031570 3.395615 12 H 3.865744 3.387545 4.552897 5.107555 2.143730 13 H 3.392745 2.146874 2.651412 3.023333 1.083399 14 H 4.210231 3.263932 2.024886 1.088812 4.011415 15 H 3.318490 2.680305 2.083835 1.094896 3.494646 16 H 3.879312 2.678031 2.093623 1.094011 2.849989 6 7 8 9 10 6 C 0.000000 7 C 1.392145 0.000000 8 C 2.405969 1.391211 0.000000 9 H 3.864911 3.402670 2.162175 0.000000 10 H 3.389923 2.149673 1.083721 2.489496 0.000000 11 H 2.150911 1.083171 2.150635 4.300849 2.479355 12 H 1.083758 2.150018 3.389461 4.948598 4.287475 13 H 2.154946 3.399431 3.866596 4.274734 4.950255 14 H 5.346722 5.976914 5.499348 4.185334 6.318105 15 H 4.585569 4.990752 4.457779 3.348360 5.199776 16 H 4.115653 4.985702 4.885928 4.285476 5.847238 11 12 13 14 15 11 H 0.000000 12 H 2.478628 0.000000 13 H 4.294801 2.478090 0.000000 14 H 7.047686 6.081946 3.839897 0.000000 15 H 6.000200 5.397014 3.667867 1.784013 0.000000 16 H 5.994335 4.675252 2.490912 1.779988 1.783551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8765816 1.5514033 1.2500734 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7070316233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.15D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000044 -0.000127 0.000027 Rot= 1.000000 0.000021 0.000010 0.000011 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) = -346.872665372 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000188899 -0.000497512 0.000124342 2 6 0.000197678 0.000731274 0.000028696 3 8 0.000186011 -0.000225941 -0.000630590 4 6 -0.000195949 -0.000020755 0.000472242 5 6 -0.000002235 0.000002066 -0.000000129 6 6 0.000002574 0.000005203 0.000001777 7 6 0.000000283 0.000006781 0.000001327 8 6 -0.000005247 0.000005177 0.000002352 9 1 -0.000007069 -0.000002747 -0.000001881 10 1 -0.000004316 0.000003512 0.000000858 11 1 0.000000168 0.000009322 0.000003314 12 1 0.000003453 0.000008242 0.000003724 13 1 0.000003294 0.000000759 0.000000654 14 1 0.000001332 -0.000010901 -0.000002848 15 1 0.000003400 -0.000008016 -0.000003244 16 1 0.000005522 -0.000006463 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731274 RMS 0.000183666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742666 RMS 0.000115515 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 14 out of 43 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= -1.06D-08 DEPred=-9.60D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.84D-03 DXMaxT set to 4.80D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00336 0.01807 0.02090 0.02187 0.02205 Eigenvalues --- 0.02255 0.02290 0.02441 0.02651 0.02910 Eigenvalues --- 0.09671 0.10256 0.12178 0.12573 0.14297 Eigenvalues --- 0.15140 0.15891 0.15966 0.17780 0.18322 Eigenvalues --- 0.19838 0.21040 0.22042 0.22834 0.24901 Eigenvalues --- 0.30999 0.32514 0.34089 0.34598 0.35444 Eigenvalues --- 0.35536 0.35654 0.35694 0.35918 0.36087 Eigenvalues --- 0.40180 0.42698 0.45772 0.47483 0.48524 Eigenvalues --- 0.513481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.96759537D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15033 -0.16347 0.01314 Iteration 1 RMS(Cart)= 0.00005724 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62931 0.00000 0.00000 0.00000 0.00000 2.62930 R2 2.62925 0.00000 0.00000 0.00001 0.00000 2.62925 R3 2.04673 0.00000 0.00000 0.00000 0.00000 2.04672 R4 2.60687 0.00000 0.00000 0.00000 0.00000 2.60687 R5 2.63316 0.00000 0.00000 0.00001 0.00000 2.63316 R6 2.69630 0.00000 0.00000 0.00000 0.00000 2.69630 R7 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R8 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R9 2.06738 0.00000 0.00000 0.00000 0.00000 2.06738 R10 2.62753 0.00000 0.00000 -0.00001 0.00000 2.62752 R11 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 R12 2.63077 0.00000 0.00000 0.00000 0.00000 2.63077 R13 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R14 2.62901 0.00000 0.00000 -0.00001 0.00000 2.62900 R15 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 A1 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A2 2.07565 0.00000 0.00001 0.00001 0.00002 2.07567 A3 2.11722 0.00000 0.00000 -0.00001 -0.00001 2.11721 A4 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 A5 2.09824 -0.00001 0.00000 0.00000 0.00000 2.09823 A6 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A7 2.01237 0.00000 -0.00002 0.00000 -0.00002 2.01235 A8 1.85756 0.00000 -0.00001 0.00000 -0.00001 1.85755 A9 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A10 1.94825 0.00000 0.00000 0.00000 0.00001 1.94825 A11 1.91225 0.00000 0.00000 0.00000 0.00000 1.91225 A12 1.90702 0.00000 0.00000 -0.00001 -0.00001 1.90700 A13 1.90481 0.00000 0.00001 0.00000 0.00001 1.90482 A14 2.08865 0.00001 0.00000 0.00000 0.00001 2.08866 A15 2.08833 0.00000 -0.00001 0.00000 -0.00001 2.08832 A16 2.10607 0.00000 0.00001 0.00000 0.00000 2.10607 A17 2.10119 0.00000 0.00000 0.00000 0.00000 2.10118 A18 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A19 2.09487 0.00000 0.00001 0.00000 0.00001 2.09487 A20 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A21 2.09714 0.00000 0.00001 0.00000 0.00000 2.09714 A22 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A23 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A24 2.08740 0.00000 0.00000 -0.00001 -0.00001 2.08740 A25 2.09573 0.00000 0.00000 0.00001 0.00000 2.09573 D1 3.09517 -0.00012 0.00001 0.00000 0.00000 3.09518 D2 -0.00183 0.00011 0.00000 0.00002 0.00002 -0.00182 D3 -0.03470 -0.00013 0.00001 0.00000 0.00001 -0.03469 D4 -3.13170 0.00009 0.00000 0.00002 0.00002 -3.13168 D5 0.00755 -0.00004 0.00001 -0.00001 0.00000 0.00754 D6 -3.13551 -0.00003 0.00000 0.00001 0.00001 -3.13550 D7 3.13713 -0.00003 0.00001 -0.00002 -0.00001 3.13712 D8 -0.00592 -0.00001 0.00000 0.00000 0.00000 -0.00592 D9 1.94470 0.00074 0.00000 0.00000 0.00000 1.94470 D10 -1.24185 0.00051 0.00001 -0.00002 -0.00001 -1.24187 D11 -0.00459 -0.00011 -0.00001 -0.00001 -0.00002 -0.00461 D12 3.11954 -0.00009 0.00001 -0.00002 -0.00002 3.11952 D13 -3.10055 0.00012 -0.00002 0.00001 0.00000 -3.10055 D14 0.02358 0.00014 0.00000 0.00000 -0.00001 0.02358 D15 3.12483 0.00000 0.00009 0.00005 0.00014 3.12498 D16 -1.08098 0.00000 0.00009 0.00005 0.00014 -1.08084 D17 1.04547 0.00000 0.00010 0.00006 0.00016 1.04563 D18 0.00537 0.00004 0.00001 -0.00001 0.00000 0.00537 D19 3.13577 0.00003 0.00001 -0.00001 0.00000 3.13578 D20 -3.11858 0.00003 0.00000 0.00001 0.00000 -3.11858 D21 0.01182 0.00001 0.00000 0.00001 0.00000 0.01183 D22 0.00029 0.00002 0.00000 0.00002 0.00001 0.00030 D23 3.13602 -0.00001 0.00000 0.00000 0.00000 3.13601 D24 -3.13007 0.00004 0.00000 0.00002 0.00001 -3.13005 D25 0.00566 0.00001 0.00000 0.00000 0.00000 0.00566 D26 -0.00678 -0.00002 0.00000 -0.00001 -0.00001 -0.00679 D27 3.13629 -0.00004 0.00000 -0.00002 -0.00002 3.13626 D28 3.14068 0.00001 -0.00001 0.00001 0.00000 3.14069 D29 0.00056 -0.00001 -0.00001 0.00000 -0.00001 0.00055 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-2.182017D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3913 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3795 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3934 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4268 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0888 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0949 -DE/DX = 0.0 ! ! R9 R(4,16) 1.094 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3904 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3921 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3912 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.7627 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.926 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3078 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.7078 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.2201 -DE/DX = 0.0 ! ! A6 A(3,2,5) 121.0218 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.3003 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.4304 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.7656 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.6263 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5639 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.264 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.1379 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6708 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.6526 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.6689 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.3891 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.5808 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0269 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6314 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1572 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.2106 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.3239 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.5995 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0766 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.3403 -DE/DX = -0.0001 ! ! D2 D(8,1,2,5) -0.1051 -DE/DX = 0.0001 ! ! D3 D(9,1,2,3) -1.9881 -DE/DX = -0.0001 ! ! D4 D(9,1,2,5) -179.4335 -DE/DX = 0.0001 ! ! D5 D(2,1,8,7) 0.4325 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.6513 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) 179.7445 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) -0.3393 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 111.423 -DE/DX = 0.0007 ! ! D10 D(5,2,3,4) -71.1528 -DE/DX = 0.0005 ! ! D11 D(1,2,5,6) -0.263 -DE/DX = -0.0001 ! ! D12 D(1,2,5,13) 178.7366 -DE/DX = -0.0001 ! ! D13 D(3,2,5,6) -177.6485 -DE/DX = 0.0001 ! ! D14 D(3,2,5,13) 1.3512 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) 179.0399 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.9355 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.9011 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.3076 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) 179.6666 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -178.6817 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.6773 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0165 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.6805 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.3396 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) 0.3244 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.3883 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 179.6959 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) 179.9479 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.0321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03882692 RMS(Int)= 0.01146783 Iteration 2 RMS(Cart)= 0.00099624 RMS(Int)= 0.01144001 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.01144001 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01144001 Iteration 1 RMS(Cart)= 0.01589012 RMS(Int)= 0.00468382 Iteration 2 RMS(Cart)= 0.00650515 RMS(Int)= 0.00521878 Iteration 3 RMS(Cart)= 0.00266115 RMS(Int)= 0.00569770 Iteration 4 RMS(Cart)= 0.00108863 RMS(Int)= 0.00592582 Iteration 5 RMS(Cart)= 0.00044537 RMS(Int)= 0.00602378 Iteration 6 RMS(Cart)= 0.00018221 RMS(Int)= 0.00606459 Iteration 7 RMS(Cart)= 0.00007454 RMS(Int)= 0.00608141 Iteration 8 RMS(Cart)= 0.00003050 RMS(Int)= 0.00608831 Iteration 9 RMS(Cart)= 0.00001248 RMS(Int)= 0.00609113 Iteration 10 RMS(Cart)= 0.00000510 RMS(Int)= 0.00609229 Iteration 11 RMS(Cart)= 0.00000209 RMS(Int)= 0.00609276 Iteration 12 RMS(Cart)= 0.00000085 RMS(Int)= 0.00609295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158782 -0.687966 -0.350824 2 6 0 0.154685 -0.418205 0.978123 3 8 0 1.397722 -0.782208 1.452886 4 6 0 2.200366 0.290336 1.945119 5 6 0 -0.813772 0.109354 1.830407 6 6 0 -2.083438 0.393882 1.340125 7 6 0 -2.397422 0.139442 0.008236 8 6 0 -1.433792 -0.407861 -0.832250 9 1 0 0.600263 -1.122568 -0.989641 10 1 0 -1.673471 -0.619839 -1.867719 11 1 0 -3.389624 0.356420 -0.368280 12 1 0 -2.834293 0.803995 2.005397 13 1 0 -0.573418 0.281045 2.872796 14 1 0 3.129976 -0.156200 2.294429 15 1 0 2.416050 1.011104 1.149109 16 1 0 1.714243 0.809269 2.777020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391809 0.000000 3 O 2.384314 1.379507 0.000000 4 C 3.434241 2.371059 1.427194 0.000000 5 C 2.412986 1.393777 2.414149 3.021745 0.000000 6 C 2.781008 2.408261 3.676190 4.327553 1.390461 7 C 2.413511 2.786557 4.164081 4.991386 2.414365 8 C 1.391359 2.408488 3.657793 4.626917 2.782387 9 H 1.083105 2.136999 2.591857 3.628973 3.386710 10 H 2.144736 3.388455 4.526036 5.511149 3.866127 11 H 3.395495 3.869750 5.247075 6.050138 3.395627 12 H 3.864723 3.388665 4.553159 5.061153 2.143747 13 H 3.391553 2.146828 2.651801 2.924816 1.083431 14 H 4.253948 3.263996 2.025040 1.088847 3.979823 15 H 3.430218 2.680659 2.084524 1.095289 3.421853 16 H 3.941236 2.678608 2.094353 1.094379 2.788695 6 7 8 9 10 6 C 0.000000 7 C 1.391853 0.000000 8 C 2.405004 1.390877 0.000000 9 H 3.863895 3.402138 2.161703 0.000000 10 H 3.389095 2.149376 1.083779 2.488699 0.000000 11 H 2.150855 1.083194 2.150505 4.300313 2.479229 12 H 1.083773 2.149684 3.388545 4.947532 4.286704 13 H 2.154523 3.398933 3.865514 4.273884 4.949160 14 H 5.328505 5.988841 5.537819 4.256576 6.372718 15 H 4.545640 5.023037 4.556373 3.524754 5.337172 16 H 4.081616 5.002061 4.941493 4.377291 5.923896 11 12 13 14 15 11 H 0.000000 12 H 2.478520 0.000000 13 H 4.294330 2.477380 0.000000 14 H 7.061019 6.047976 3.773702 0.000000 15 H 6.036301 5.323742 3.527181 1.784390 0.000000 16 H 6.012274 4.613525 2.349806 1.780259 1.784199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9145029 1.5501702 1.2413568 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6406372883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.13D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.004440 0.006982 -0.033863 Rot= 0.999998 0.000828 -0.001952 -0.000554 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872774818 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.001213114 0.000381307 -0.000207281 2 6 -0.001995650 -0.003731586 0.001898654 3 8 0.000480601 0.002017829 -0.002659705 4 6 -0.000168542 -0.000019728 0.000865112 5 6 0.000039787 0.001546530 -0.000296108 6 6 0.000359641 0.000182447 0.000265627 7 6 -0.000400655 -0.000132905 -0.000118828 8 6 0.000256413 0.000003174 0.000253678 9 1 0.000040710 0.000087985 -0.000005466 10 1 0.000098460 -0.000010939 0.000055156 11 1 0.000037279 0.000070370 0.000003568 12 1 0.000026059 -0.000030304 0.000045745 13 1 -0.000467674 0.000104811 -0.000110178 14 1 -0.000111583 0.000017245 0.000042493 15 1 -0.000118476 -0.000343053 0.000203158 16 1 0.000710516 -0.000143183 -0.000235625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003731586 RMS 0.000906059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002453899 RMS 0.000558300 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 15 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00336 0.01807 0.02090 0.02188 0.02205 Eigenvalues --- 0.02256 0.02290 0.02441 0.02652 0.02911 Eigenvalues --- 0.09671 0.10256 0.12176 0.12573 0.14297 Eigenvalues --- 0.15141 0.15891 0.15966 0.17780 0.18322 Eigenvalues --- 0.19822 0.21036 0.22041 0.22823 0.24867 Eigenvalues --- 0.30997 0.32506 0.34089 0.34598 0.35444 Eigenvalues --- 0.35536 0.35654 0.35694 0.35918 0.36086 Eigenvalues --- 0.40183 0.42691 0.45767 0.47482 0.48522 Eigenvalues --- 0.513451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54218802D-04 EMin= 3.36297298D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02374323 RMS(Int)= 0.00061084 Iteration 2 RMS(Cart)= 0.00067183 RMS(Int)= 0.00009121 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00009121 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63014 -0.00053 0.00000 -0.00029 -0.00026 2.62988 R2 2.62929 -0.00021 0.00000 -0.00071 -0.00072 2.62857 R3 2.04677 0.00000 0.00000 -0.00026 -0.00026 2.04651 R4 2.60689 -0.00031 0.00000 -0.00275 -0.00275 2.60414 R5 2.63386 0.00058 0.00000 0.00056 0.00059 2.63444 R6 2.69701 0.00013 0.00000 -0.00161 -0.00161 2.69540 R7 2.05762 -0.00009 0.00000 -0.00019 -0.00019 2.05743 R8 2.06980 -0.00040 0.00000 -0.00125 -0.00125 2.06855 R9 2.06808 -0.00055 0.00000 -0.00158 -0.00158 2.06650 R10 2.62759 -0.00030 0.00000 -0.00026 -0.00026 2.62733 R11 2.04739 -0.00020 0.00000 -0.00061 -0.00061 2.04677 R12 2.63022 0.00020 0.00000 0.00023 0.00021 2.63043 R13 2.04803 0.00000 0.00000 0.00008 0.00008 2.04811 R14 2.62838 0.00021 0.00000 0.00058 0.00055 2.62893 R15 2.04694 -0.00002 0.00000 -0.00022 -0.00022 2.04672 R16 2.04804 -0.00007 0.00000 -0.00005 -0.00005 2.04799 A1 2.09180 -0.00021 0.00000 -0.00062 -0.00059 2.09121 A2 2.07499 0.00007 0.00000 -0.00047 -0.00049 2.07450 A3 2.11636 0.00013 0.00000 0.00108 0.00106 2.11743 A4 2.07192 -0.00226 0.00000 -0.01055 -0.01089 2.06103 A5 2.09525 0.00031 0.00000 0.00148 0.00125 2.09650 A6 2.11243 0.00203 0.00000 0.01262 0.01231 2.12474 A7 2.01214 0.00245 0.00000 0.01179 0.01179 2.02393 A8 1.85730 -0.00017 0.00000 -0.00221 -0.00221 1.85509 A9 1.93331 -0.00025 0.00000 -0.00149 -0.00150 1.93181 A10 1.94842 0.00075 0.00000 0.00583 0.00583 1.95425 A11 1.91229 0.00002 0.00000 0.00024 0.00024 1.91253 A12 1.90693 -0.00034 0.00000 -0.00360 -0.00360 1.90333 A13 1.90486 -0.00003 0.00000 0.00104 0.00104 1.90589 A14 2.09015 -0.00019 0.00000 -0.00142 -0.00138 2.08877 A15 2.08767 0.00056 0.00000 0.00562 0.00560 2.09326 A16 2.10527 -0.00037 0.00000 -0.00424 -0.00426 2.10102 A17 2.10133 -0.00001 0.00000 0.00120 0.00119 2.10252 A18 2.08704 -0.00004 0.00000 -0.00140 -0.00140 2.08564 A19 2.09473 0.00005 0.00000 0.00024 0.00024 2.09497 A20 2.08736 -0.00010 0.00000 -0.00086 -0.00090 2.08646 A21 2.09745 0.00004 0.00000 0.00040 0.00041 2.09786 A22 2.09832 0.00006 0.00000 0.00052 0.00054 2.09886 A23 2.10019 0.00021 0.00000 0.00067 0.00066 2.10085 A24 2.08733 -0.00020 0.00000 -0.00093 -0.00093 2.08640 A25 2.09566 -0.00001 0.00000 0.00026 0.00027 2.09592 D1 3.07132 0.00060 0.00000 0.02235 0.02207 3.09339 D2 0.01972 -0.00050 0.00000 -0.02266 -0.02264 -0.00291 D3 -0.06156 0.00062 0.00000 0.02373 0.02350 -0.03806 D4 -3.11316 -0.00048 0.00000 -0.02127 -0.02121 -3.13437 D5 -0.00098 0.00021 0.00000 0.01041 0.01035 0.00938 D6 -3.14130 0.00012 0.00000 0.00512 0.00511 -3.13618 D7 3.13170 0.00020 0.00000 0.00899 0.00888 3.14058 D8 -0.00863 0.00010 0.00000 0.00369 0.00364 -0.00498 D9 2.09429 0.00008 0.00000 0.00000 0.00000 2.09429 D10 -1.13821 0.00110 0.00000 0.04485 0.04485 -1.09336 D11 -0.02622 0.00045 0.00000 0.02127 0.02129 -0.00492 D12 3.10073 0.00037 0.00000 0.01835 0.01842 3.11915 D13 -3.07569 -0.00045 0.00000 -0.02357 -0.02385 -3.09954 D14 0.05125 -0.00053 0.00000 -0.02649 -0.02672 0.02453 D15 3.12497 0.00012 0.00000 0.03210 0.03210 -3.12612 D16 -1.08090 -0.00009 0.00000 0.03025 0.03025 -1.05065 D17 1.04579 0.00022 0.00000 0.03457 0.03458 1.08036 D18 0.01405 -0.00013 0.00000 -0.00762 -0.00765 0.00639 D19 3.14155 -0.00013 0.00000 -0.00457 -0.00456 3.13699 D20 -3.11274 -0.00006 0.00000 -0.00475 -0.00486 -3.11760 D21 0.01476 -0.00006 0.00000 -0.00171 -0.00176 0.01300 D22 0.00459 -0.00016 0.00000 -0.00463 -0.00460 0.00000 D23 3.13456 0.00003 0.00000 0.00217 0.00219 3.13676 D24 -3.12285 -0.00016 0.00000 -0.00767 -0.00769 -3.13054 D25 0.00712 0.00003 0.00000 -0.00088 -0.00090 0.00622 D26 -0.01116 0.00012 0.00000 0.00322 0.00325 -0.00792 D27 3.12915 0.00021 0.00000 0.00854 0.00851 3.13766 D28 -3.14113 -0.00008 0.00000 -0.00357 -0.00355 3.13851 D29 -0.00081 0.00002 0.00000 0.00174 0.00172 0.00091 Item Value Threshold Converged? Maximum Force 0.002454 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.091928 0.001800 NO RMS Displacement 0.023782 0.001200 NO Predicted change in Energy=-1.284478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159066 -0.696085 -0.346084 2 6 0 0.147822 -0.433578 0.985703 3 8 0 1.400897 -0.779405 1.443116 4 6 0 2.198996 0.290166 1.946614 5 6 0 -0.816463 0.112991 1.831219 6 6 0 -2.083514 0.399689 1.335855 7 6 0 -2.396966 0.137757 0.005177 8 6 0 -1.432118 -0.414840 -0.830922 9 1 0 0.603385 -1.127091 -0.983046 10 1 0 -1.667788 -0.625735 -1.867502 11 1 0 -3.386766 0.358652 -0.375026 12 1 0 -2.832281 0.820565 1.996815 13 1 0 -0.580870 0.296711 2.872305 14 1 0 3.148051 -0.151603 2.245783 15 1 0 2.372819 1.041697 1.169956 16 1 0 1.739156 0.770108 2.814970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391670 0.000000 3 O 2.375219 1.378050 0.000000 4 C 3.433600 2.377912 1.426343 0.000000 5 C 2.414005 1.394088 2.421504 3.022862 0.000000 6 C 2.780852 2.407448 3.680067 4.327229 1.390324 7 C 2.413891 2.786360 4.163246 4.991519 2.415167 8 C 1.390981 2.407631 3.651045 4.625659 2.782917 9 H 1.082967 2.136461 2.577435 3.624568 3.387308 10 H 2.143806 3.387351 4.516707 5.508028 3.866654 11 H 3.395785 3.869435 5.246193 6.049416 3.396222 12 H 3.864645 3.387660 4.559198 5.059406 2.142803 13 H 3.394347 2.150252 2.669833 2.929949 1.083106 14 H 4.236892 3.266295 2.022611 1.088746 3.994902 15 H 3.424720 2.676004 2.082225 1.094628 3.386928 16 H 3.968026 2.706921 2.096996 1.093544 2.816160 6 7 8 9 10 6 C 0.000000 7 C 1.391964 0.000000 8 C 2.404724 1.391171 0.000000 9 H 3.863649 3.402724 2.161878 0.000000 10 H 3.389074 2.149779 1.083751 2.488343 0.000000 11 H 2.151107 1.083076 2.150995 4.300980 2.480199 12 H 1.083815 2.149964 3.388624 4.947396 4.287280 13 H 2.151563 3.397631 3.865853 4.277079 4.949553 14 H 5.338648 5.987591 5.523889 4.225190 6.351081 15 H 4.505398 4.992461 4.539004 3.531282 5.322875 16 H 4.115555 5.040070 4.975299 4.394799 5.956609 11 12 13 14 15 11 H 0.000000 12 H 2.479202 0.000000 13 H 4.292091 2.471793 0.000000 14 H 7.059237 6.063948 3.807672 0.000000 15 H 6.002195 5.275004 3.489596 1.783915 0.000000 16 H 6.051483 4.644347 2.368525 1.777219 1.783637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9086720 1.5511209 1.2412276 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6489322573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.12D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000634 -0.006554 -0.001367 Rot= 0.999999 0.000989 -0.000007 0.000284 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872905489 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000439723 -0.000668651 0.000069512 2 6 0.000280994 0.000850393 0.000156364 3 8 0.000195665 -0.000072472 -0.000861530 4 6 -0.000215880 -0.000154881 0.000670075 5 6 0.000247013 0.000002619 0.000048132 6 6 -0.000088633 0.000023268 -0.000089238 7 6 -0.000040754 -0.000003368 0.000066173 8 6 0.000079757 -0.000053189 -0.000052488 9 1 0.000024041 0.000005900 0.000018174 10 1 -0.000018891 0.000031865 0.000006255 11 1 -0.000027633 0.000018578 -0.000002844 12 1 0.000009813 -0.000003593 -0.000024673 13 1 0.000057761 0.000037573 -0.000003285 14 1 0.000013323 -0.000004045 -0.000034248 15 1 0.000008340 0.000008135 -0.000000783 16 1 -0.000085194 -0.000018131 0.000034404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861530 RMS 0.000245550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001143210 RMS 0.000184845 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 15 out of 43 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= -1.31D-04 DEPred=-1.28D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 8.0709D-01 3.0426D-01 Trust test= 1.02D+00 RLast= 1.01D-01 DXMaxT set to 4.80D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.01804 0.02091 0.02180 0.02205 Eigenvalues --- 0.02251 0.02291 0.02344 0.02647 0.02897 Eigenvalues --- 0.09666 0.10260 0.12195 0.12572 0.14303 Eigenvalues --- 0.15205 0.15897 0.15966 0.17915 0.18325 Eigenvalues --- 0.19850 0.21012 0.22043 0.22914 0.25097 Eigenvalues --- 0.31001 0.32898 0.34091 0.34599 0.35451 Eigenvalues --- 0.35536 0.35653 0.35694 0.35918 0.36093 Eigenvalues --- 0.40189 0.42695 0.45791 0.47602 0.48521 Eigenvalues --- 0.513661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45066606D-06 EMin= 3.34343071D-03 Quartic linear search produced a step of 0.02765. Iteration 1 RMS(Cart)= 0.00258152 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62988 0.00014 -0.00001 0.00041 0.00041 2.63028 R2 2.62857 -0.00003 -0.00002 -0.00014 -0.00016 2.62841 R3 2.04651 0.00001 -0.00001 0.00001 0.00000 2.04651 R4 2.60414 -0.00009 -0.00008 -0.00016 -0.00023 2.60390 R5 2.63444 -0.00014 0.00002 -0.00040 -0.00038 2.63406 R6 2.69540 -0.00003 -0.00004 0.00000 -0.00005 2.69535 R7 2.05743 0.00000 -0.00001 0.00002 0.00002 2.05745 R8 2.06855 0.00001 -0.00003 0.00004 0.00000 2.06855 R9 2.06650 0.00006 -0.00004 0.00023 0.00019 2.06669 R10 2.62733 0.00015 -0.00001 0.00043 0.00042 2.62775 R11 2.04677 0.00001 -0.00002 0.00006 0.00005 2.04682 R12 2.63043 -0.00001 0.00001 -0.00013 -0.00013 2.63030 R13 2.04811 -0.00003 0.00000 -0.00006 -0.00006 2.04806 R14 2.62893 0.00004 0.00002 0.00020 0.00021 2.62914 R15 2.04672 0.00003 -0.00001 0.00009 0.00008 2.04680 R16 2.04799 -0.00001 0.00000 0.00001 0.00000 2.04800 A1 2.09121 0.00004 -0.00002 0.00014 0.00012 2.09133 A2 2.07450 -0.00005 -0.00001 -0.00023 -0.00025 2.07425 A3 2.11743 0.00001 0.00003 0.00010 0.00013 2.11755 A4 2.06103 0.00014 -0.00030 0.00065 0.00034 2.06136 A5 2.09650 0.00000 0.00003 0.00002 0.00004 2.09655 A6 2.12474 -0.00015 0.00034 -0.00060 -0.00026 2.12447 A7 2.02393 -0.00004 0.00033 -0.00041 -0.00008 2.02385 A8 1.85509 0.00002 -0.00006 0.00015 0.00009 1.85518 A9 1.93181 0.00004 -0.00004 0.00018 0.00014 1.93195 A10 1.95425 -0.00012 0.00016 -0.00087 -0.00071 1.95354 A11 1.91253 -0.00001 0.00001 -0.00002 -0.00001 1.91252 A12 1.90333 0.00005 -0.00010 0.00041 0.00032 1.90364 A13 1.90589 0.00002 0.00003 0.00016 0.00018 1.90608 A14 2.08877 -0.00004 -0.00004 -0.00015 -0.00019 2.08858 A15 2.09326 -0.00002 0.00015 -0.00021 -0.00006 2.09321 A16 2.10102 0.00006 -0.00012 0.00037 0.00025 2.10127 A17 2.10252 0.00004 0.00003 0.00016 0.00019 2.10272 A18 2.08564 0.00000 -0.00004 -0.00005 -0.00009 2.08555 A19 2.09497 -0.00004 0.00001 -0.00011 -0.00010 2.09487 A20 2.08646 -0.00001 -0.00002 -0.00002 -0.00005 2.08641 A21 2.09786 0.00000 0.00001 0.00011 0.00012 2.09798 A22 2.09886 0.00001 0.00001 -0.00008 -0.00007 2.09879 A23 2.10085 -0.00003 0.00002 -0.00013 -0.00011 2.10074 A24 2.08640 0.00004 -0.00003 0.00029 0.00026 2.08667 A25 2.09592 -0.00001 0.00001 -0.00016 -0.00015 2.09577 D1 3.09339 -0.00016 0.00061 0.00030 0.00090 3.09429 D2 -0.00291 0.00012 -0.00063 -0.00140 -0.00202 -0.00494 D3 -0.03806 -0.00018 0.00065 0.00024 0.00088 -0.03718 D4 -3.13437 0.00010 -0.00059 -0.00146 -0.00204 -3.13641 D5 0.00938 -0.00006 0.00029 0.00024 0.00053 0.00990 D6 -3.13618 -0.00005 0.00014 -0.00018 -0.00004 -3.13622 D7 3.14058 -0.00003 0.00025 0.00030 0.00055 3.14112 D8 -0.00498 -0.00002 0.00010 -0.00012 -0.00002 -0.00501 D9 2.09429 0.00114 0.00000 0.00000 0.00000 2.09429 D10 -1.09336 0.00086 0.00124 0.00174 0.00298 -1.09038 D11 -0.00492 -0.00012 0.00059 0.00153 0.00212 -0.00280 D12 3.11915 -0.00009 0.00051 0.00208 0.00259 3.12174 D13 -3.09954 0.00017 -0.00066 -0.00026 -0.00092 -3.10046 D14 0.02453 0.00020 -0.00074 0.00029 -0.00045 0.02408 D15 -3.12612 0.00001 0.00089 0.00411 0.00500 -3.12112 D16 -1.05065 0.00003 0.00084 0.00428 0.00511 -1.04553 D17 1.08036 0.00000 0.00096 0.00400 0.00495 1.08532 D18 0.00639 0.00005 -0.00021 -0.00052 -0.00073 0.00566 D19 3.13699 0.00003 -0.00013 -0.00023 -0.00036 3.13663 D20 -3.11760 0.00002 -0.00013 -0.00106 -0.00120 -3.11880 D21 0.01300 0.00000 -0.00005 -0.00078 -0.00083 0.01217 D22 0.00000 0.00002 -0.00013 -0.00063 -0.00075 -0.00076 D23 3.13676 0.00000 0.00006 0.00023 0.00029 3.13705 D24 -3.13054 0.00003 -0.00021 -0.00092 -0.00113 -3.13167 D25 0.00622 0.00001 -0.00003 -0.00006 -0.00009 0.00613 D26 -0.00792 -0.00001 0.00009 0.00077 0.00086 -0.00706 D27 3.13766 -0.00002 0.00024 0.00120 0.00143 3.13909 D28 3.13851 0.00001 -0.00010 -0.00009 -0.00019 3.13833 D29 0.00091 0.00000 0.00005 0.00034 0.00039 0.00129 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.010956 0.001800 NO RMS Displacement 0.002582 0.001200 NO Predicted change in Energy=-8.230343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159186 -0.697073 -0.346247 2 6 0 0.147794 -0.435059 0.985841 3 8 0 1.400991 -0.780015 1.443207 4 6 0 2.198033 0.290049 1.947263 5 6 0 -0.815504 0.113460 1.830888 6 6 0 -2.082716 0.400332 1.335408 7 6 0 -2.396760 0.137432 0.005132 8 6 0 -1.432091 -0.415580 -0.831084 9 1 0 0.603389 -1.127905 -0.983178 10 1 0 -1.667930 -0.625969 -1.867731 11 1 0 -3.386506 0.358718 -0.375109 12 1 0 -2.830979 0.822469 1.996085 13 1 0 -0.579042 0.298974 2.871484 14 1 0 3.149380 -0.150051 2.241608 15 1 0 2.367022 1.044679 1.172544 16 1 0 1.739398 0.765539 2.818824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391885 0.000000 3 O 2.375538 1.377927 0.000000 4 C 3.433814 2.377729 1.426318 0.000000 5 C 2.414049 1.393887 2.421042 3.020949 0.000000 6 C 2.780688 2.407333 3.679818 4.325661 1.390548 7 C 2.413835 2.786448 4.163255 4.990721 2.415436 8 C 1.390895 2.407827 3.651242 4.625464 2.783192 9 H 1.082968 2.136501 2.577701 3.625047 3.387213 10 H 2.143893 3.387650 4.517114 5.508079 3.866932 11 H 3.395750 3.869567 5.246249 6.048571 3.396561 12 H 3.864453 3.387485 4.558859 5.057353 2.142924 13 H 3.394434 2.150058 2.669218 2.926844 1.083130 14 H 4.235899 3.266145 2.022662 1.088755 3.994801 15 H 3.423763 2.673846 2.082302 1.094629 3.380688 16 H 3.970079 2.708222 2.096563 1.093644 2.815803 6 7 8 9 10 6 C 0.000000 7 C 1.391896 0.000000 8 C 2.404727 1.391282 0.000000 9 H 3.863484 3.402753 2.161878 0.000000 10 H 3.389017 2.149788 1.083753 2.488627 0.000000 11 H 2.151155 1.083120 2.151091 4.301054 2.480128 12 H 1.083785 2.149817 3.388589 4.947206 4.287158 13 H 2.151938 3.397966 3.866172 4.276979 4.949884 14 H 5.338441 5.986998 5.522845 4.223448 6.349775 15 H 4.499097 4.987942 4.536534 3.532373 5.321200 16 H 4.116121 5.041744 4.977470 4.396688 5.959024 11 12 13 14 15 11 H 0.000000 12 H 2.479160 0.000000 13 H 4.292527 2.472162 0.000000 14 H 7.058602 6.063891 3.807822 0.000000 15 H 5.997404 5.267524 3.481633 1.783918 0.000000 16 H 6.053231 4.644188 2.365507 1.777508 1.783835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9082044 1.5514940 1.2414260 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6600147822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.12D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000303 -0.001011 -0.000071 Rot= 1.000000 0.000118 0.000030 0.000075 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) = -346.872906324 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000359937 -0.000773724 0.000202656 2 6 0.000330199 0.001089444 -0.000006154 3 8 0.000283165 -0.000197914 -0.000985734 4 6 -0.000297864 -0.000136251 0.000747770 5 6 -0.000003016 -0.000002861 0.000014204 6 6 -0.000003245 0.000008044 0.000005740 7 6 0.000010670 0.000015465 0.000016060 8 6 0.000022873 -0.000015213 -0.000001124 9 1 0.000011956 -0.000011224 0.000009135 10 1 -0.000000559 0.000008026 0.000010482 11 1 -0.000004523 0.000007330 0.000021548 12 1 -0.000004106 0.000005604 -0.000007141 13 1 0.000000377 0.000005909 -0.000015466 14 1 -0.000007908 -0.000004408 -0.000011870 15 1 0.000005660 -0.000001208 0.000004349 16 1 0.000016256 0.000002980 -0.000004456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089444 RMS 0.000282342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001182169 RMS 0.000184088 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 15 out of 43 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= -8.35D-07 DEPred=-8.23D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.08D-02 DXMaxT set to 4.80D-01 ITU= 0 1 0 Eigenvalues --- 0.00308 0.01804 0.02052 0.02181 0.02202 Eigenvalues --- 0.02262 0.02291 0.02464 0.02674 0.02912 Eigenvalues --- 0.09661 0.10260 0.12269 0.12605 0.14309 Eigenvalues --- 0.15211 0.15908 0.15966 0.18095 0.18267 Eigenvalues --- 0.19827 0.21025 0.22061 0.22936 0.25126 Eigenvalues --- 0.30879 0.32502 0.34088 0.34623 0.35394 Eigenvalues --- 0.35538 0.35647 0.35750 0.35916 0.36066 Eigenvalues --- 0.40184 0.42703 0.45912 0.48109 0.48657 Eigenvalues --- 0.513571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.96765959D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01704 -0.01704 Iteration 1 RMS(Cart)= 0.00058733 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000009 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 2.63028 0.00000 0.00001 0.00001 0.00002 2.63030 R2 2.62841 -0.00003 0.00000 -0.00008 -0.00008 2.62833 R3 2.04651 0.00001 0.00000 0.00003 0.00003 2.04654 R4 2.60390 -0.00001 0.00000 -0.00003 -0.00003 2.60387 R5 2.63406 0.00001 -0.00001 0.00001 0.00001 2.63407 R6 2.69535 0.00002 0.00000 0.00002 0.00002 2.69537 R7 2.05745 -0.00001 0.00000 -0.00003 -0.00003 2.05742 R8 2.06855 0.00000 0.00000 -0.00001 -0.00001 2.06854 R9 2.06669 0.00000 0.00000 0.00001 0.00001 2.06670 R10 2.62775 0.00000 0.00001 0.00000 0.00001 2.62776 R11 2.04682 -0.00002 0.00000 -0.00004 -0.00004 2.04677 R12 2.63030 -0.00002 0.00000 -0.00006 -0.00006 2.63024 R13 2.04806 0.00000 0.00000 0.00000 -0.00001 2.04805 R14 2.62914 0.00001 0.00000 0.00004 0.00004 2.62919 R15 2.04680 0.00000 0.00000 -0.00001 -0.00001 2.04679 R16 2.04800 -0.00001 0.00000 -0.00003 -0.00003 2.04797 A1 2.09133 0.00001 0.00000 0.00001 0.00002 2.09135 A2 2.07425 -0.00002 0.00000 -0.00013 -0.00013 2.07412 A3 2.11755 0.00001 0.00000 0.00012 0.00012 2.11767 A4 2.06136 0.00001 0.00001 0.00000 0.00001 2.06137 A5 2.09655 -0.00002 0.00000 -0.00001 0.00000 2.09654 A6 2.12447 0.00000 0.00000 0.00000 -0.00001 2.12446 A7 2.02385 0.00003 0.00000 0.00013 0.00012 2.02397 A8 1.85518 -0.00001 0.00000 -0.00004 -0.00004 1.85514 A9 1.93195 0.00001 0.00000 0.00010 0.00010 1.93205 A10 1.95354 0.00002 -0.00001 0.00010 0.00008 1.95363 A11 1.91252 0.00000 0.00000 -0.00004 -0.00004 1.91248 A12 1.90364 -0.00001 0.00001 -0.00005 -0.00004 1.90360 A13 1.90608 -0.00001 0.00000 -0.00007 -0.00007 1.90601 A14 2.08858 0.00001 0.00000 0.00000 0.00000 2.08858 A15 2.09321 0.00000 0.00000 0.00002 0.00002 2.09323 A16 2.10127 -0.00001 0.00000 -0.00002 -0.00002 2.10125 A17 2.10272 -0.00001 0.00000 -0.00002 -0.00002 2.10270 A18 2.08555 0.00002 0.00000 0.00009 0.00009 2.08564 A19 2.09487 -0.00001 0.00000 -0.00007 -0.00007 2.09480 A20 2.08641 0.00001 0.00000 0.00004 0.00004 2.08645 A21 2.09798 -0.00002 0.00000 -0.00012 -0.00011 2.09787 A22 2.09879 0.00001 0.00000 0.00008 0.00008 2.09886 A23 2.10074 0.00000 0.00000 -0.00002 -0.00003 2.10071 A24 2.08667 0.00000 0.00000 -0.00001 0.00000 2.08667 A25 2.09577 0.00000 0.00000 0.00003 0.00003 2.09580 D1 3.09429 -0.00019 0.00002 -0.00003 -0.00002 3.09427 D2 -0.00494 0.00017 -0.00003 0.00010 0.00007 -0.00487 D3 -0.03718 -0.00021 0.00001 -0.00008 -0.00007 -0.03725 D4 -3.13641 0.00015 -0.00003 0.00006 0.00002 -3.13639 D5 0.00990 -0.00007 0.00001 -0.00011 -0.00010 0.00981 D6 -3.13622 -0.00005 0.00000 -0.00016 -0.00016 -3.13639 D7 3.14112 -0.00004 0.00001 -0.00006 -0.00005 3.14107 D8 -0.00501 -0.00002 0.00000 -0.00012 -0.00012 -0.00512 D9 2.09429 0.00118 0.00000 0.00000 0.00000 2.09429 D10 -1.09038 0.00081 0.00005 -0.00014 -0.00009 -1.09047 D11 -0.00280 -0.00017 0.00004 -0.00002 0.00002 -0.00278 D12 3.12174 -0.00015 0.00004 0.00004 0.00008 3.12183 D13 -3.10046 0.00020 -0.00002 0.00013 0.00011 -3.10035 D14 0.02408 0.00023 -0.00001 0.00018 0.00018 0.02425 D15 -3.12112 0.00001 0.00009 0.00143 0.00151 -3.11961 D16 -1.04553 0.00000 0.00009 0.00141 0.00150 -1.04404 D17 1.08532 0.00001 0.00008 0.00146 0.00155 1.08686 D18 0.00566 0.00007 -0.00001 -0.00007 -0.00008 0.00558 D19 3.13663 0.00004 -0.00001 -0.00008 -0.00009 3.13654 D20 -3.11880 0.00004 -0.00002 -0.00013 -0.00015 -3.11895 D21 0.01217 0.00002 -0.00001 -0.00014 -0.00015 0.01202 D22 -0.00076 0.00004 -0.00001 0.00007 0.00005 -0.00070 D23 3.13705 -0.00001 0.00000 -0.00005 -0.00005 3.13700 D24 -3.13167 0.00006 -0.00002 0.00008 0.00006 -3.13161 D25 0.00613 0.00001 0.00000 -0.00004 -0.00004 0.00609 D26 -0.00706 -0.00003 0.00001 0.00002 0.00004 -0.00702 D27 3.13909 -0.00006 0.00002 0.00008 0.00010 3.13920 D28 3.13833 0.00001 0.00000 0.00014 0.00014 3.13846 D29 0.00129 -0.00001 0.00001 0.00020 0.00021 0.00150 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002479 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-2.817592D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159225 -0.697178 -0.346181 2 6 0 0.147721 -0.434992 0.985891 3 8 0 1.400847 -0.779986 1.443370 4 6 0 2.198095 0.289977 1.947343 5 6 0 -0.815605 0.113645 1.830836 6 6 0 -2.082810 0.400438 1.335277 7 6 0 -2.396751 0.137427 0.005031 8 6 0 -1.432044 -0.415680 -0.831117 9 1 0 0.603463 -1.128124 -0.982927 10 1 0 -1.667789 -0.626064 -1.867773 11 1 0 -3.386526 0.358641 -0.375166 12 1 0 -2.831183 0.822591 1.995814 13 1 0 -0.579178 0.299372 2.871378 14 1 0 3.149883 -0.150059 2.240296 15 1 0 2.366050 1.045285 1.173071 16 1 0 1.740346 0.764709 2.819791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391895 0.000000 3 O 2.375537 1.377910 0.000000 4 C 3.433903 2.377816 1.426329 0.000000 5 C 2.414057 1.393891 2.421026 3.021101 0.000000 6 C 2.780690 2.407339 3.679804 4.325850 1.390553 7 C 2.413801 2.786411 4.163198 4.990837 2.415399 8 C 1.390853 2.407810 3.651203 4.625549 2.783196 9 H 1.082984 2.136441 2.577584 3.624962 3.387183 10 H 2.143843 3.387622 4.517066 5.508113 3.866923 11 H 3.395742 3.869526 5.246188 6.048699 3.396484 12 H 3.864453 3.387525 4.558895 5.057634 2.142983 13 H 3.394431 2.150055 2.669218 2.926974 1.083107 14 H 4.235493 3.266145 2.022629 1.088739 3.995284 15 H 3.423641 2.673432 2.082376 1.094622 3.379872 16 H 3.971003 2.709046 2.096635 1.093650 2.816878 6 7 8 9 10 6 C 0.000000 7 C 1.391865 0.000000 8 C 2.404747 1.391305 0.000000 9 H 3.863500 3.402788 2.161923 0.000000 10 H 3.389023 2.149813 1.083740 2.488695 0.000000 11 H 2.151055 1.083116 2.151154 4.301146 2.480237 12 H 1.083782 2.149744 3.388576 4.947219 4.287119 13 H 2.151913 3.397903 3.866155 4.276921 4.949854 14 H 5.338837 5.987003 5.522517 4.222563 6.349235 15 H 4.498276 4.987263 4.536155 3.532527 5.320902 16 H 4.117402 5.043008 4.978606 4.397271 5.960109 11 12 13 14 15 11 H 0.000000 12 H 2.478952 0.000000 13 H 4.292408 2.472225 0.000000 14 H 7.058616 6.064567 3.808694 0.000000 15 H 5.996719 5.266662 3.480661 1.783875 0.000000 16 H 6.054540 4.645554 2.366304 1.777473 1.783792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9083028 1.5514517 1.2413951 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6590594133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.12D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000009 -0.000089 0.000017 Rot= 1.000000 0.000029 0.000015 0.000015 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) = -346.872906353 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000312822 -0.000778498 0.000217550 2 6 0.000308149 0.001094974 0.000014145 3 8 0.000304838 -0.000193999 -0.000994728 4 6 -0.000307604 -0.000129865 0.000750216 5 6 -0.000002108 0.000001586 0.000003238 6 6 0.000006790 0.000007475 0.000009550 7 6 0.000003338 0.000003981 -0.000002195 8 6 -0.000004161 -0.000000333 0.000002188 9 1 -0.000002718 -0.000006924 0.000004597 10 1 -0.000007195 0.000002194 0.000003792 11 1 -0.000002750 0.000007609 0.000007772 12 1 0.000002241 0.000008630 0.000000485 13 1 0.000006492 0.000003846 0.000000593 14 1 0.000000495 -0.000010026 -0.000006499 15 1 0.000002934 -0.000007047 -0.000005868 16 1 0.000004081 -0.000003602 -0.000004835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094974 RMS 0.000282868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001185096 RMS 0.000184306 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 15 out of 43 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= -2.90D-08 DEPred=-2.82D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.71D-03 DXMaxT set to 4.80D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00329 0.01812 0.02010 0.02178 0.02205 Eigenvalues --- 0.02252 0.02292 0.02423 0.02668 0.02906 Eigenvalues --- 0.09621 0.10259 0.12312 0.12573 0.13332 Eigenvalues --- 0.15252 0.15918 0.15973 0.17827 0.18336 Eigenvalues --- 0.19806 0.21011 0.21836 0.23130 0.25186 Eigenvalues --- 0.31097 0.32537 0.34084 0.34626 0.35377 Eigenvalues --- 0.35538 0.35646 0.35837 0.35918 0.36042 Eigenvalues --- 0.40189 0.42645 0.46094 0.48259 0.48712 Eigenvalues --- 0.515151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.60199108D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03173 -0.03049 -0.00124 Iteration 1 RMS(Cart)= 0.00003684 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 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 2.63030 0.00000 0.00000 0.00000 0.00000 2.63030 R2 2.62833 0.00000 0.00000 -0.00001 -0.00001 2.62832 R3 2.04654 0.00000 0.00000 0.00000 0.00000 2.04655 R4 2.60387 -0.00001 0.00000 -0.00001 -0.00001 2.60386 R5 2.63407 0.00000 0.00000 0.00001 0.00001 2.63408 R6 2.69537 0.00000 0.00000 0.00000 0.00000 2.69537 R7 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R8 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 R9 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 R10 2.62776 0.00000 0.00000 -0.00001 -0.00001 2.62776 R11 2.04677 0.00000 0.00000 0.00000 0.00000 2.04678 R12 2.63024 0.00000 0.00000 0.00001 0.00001 2.63025 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 2.62919 -0.00001 0.00000 -0.00001 -0.00001 2.62918 R15 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R16 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 A1 2.09135 0.00001 0.00000 0.00001 0.00001 2.09137 A2 2.07412 -0.00001 0.00000 -0.00005 -0.00006 2.07406 A3 2.11767 0.00000 0.00000 0.00004 0.00004 2.11771 A4 2.06137 0.00000 0.00000 0.00001 0.00001 2.06138 A5 2.09654 -0.00001 0.00000 0.00000 0.00000 2.09654 A6 2.12446 0.00000 0.00000 -0.00002 -0.00002 2.12445 A7 2.02397 -0.00001 0.00000 -0.00002 -0.00002 2.02396 A8 1.85514 0.00000 0.00000 -0.00001 -0.00001 1.85513 A9 1.93205 0.00000 0.00000 0.00000 0.00000 1.93206 A10 1.95363 0.00000 0.00000 -0.00002 -0.00001 1.95361 A11 1.91248 0.00000 0.00000 0.00002 0.00002 1.91250 A12 1.90360 0.00000 0.00000 0.00001 0.00001 1.90361 A13 1.90601 0.00000 0.00000 -0.00001 -0.00001 1.90601 A14 2.08858 0.00001 0.00000 -0.00001 -0.00001 2.08856 A15 2.09323 0.00000 0.00000 -0.00001 0.00000 2.09322 A16 2.10125 0.00000 0.00000 0.00002 0.00002 2.10127 A17 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A18 2.08564 0.00000 0.00000 0.00003 0.00003 2.08567 A19 2.09480 0.00000 0.00000 -0.00003 -0.00003 2.09476 A20 2.08645 0.00000 0.00000 0.00001 0.00001 2.08646 A21 2.09787 0.00000 0.00000 -0.00003 -0.00003 2.09784 A22 2.09886 0.00000 0.00000 0.00001 0.00002 2.09888 A23 2.10071 0.00000 0.00000 -0.00002 -0.00002 2.10069 A24 2.08667 0.00000 0.00000 0.00001 0.00001 2.08668 A25 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 D1 3.09427 -0.00019 0.00000 -0.00001 -0.00001 3.09426 D2 -0.00487 0.00017 0.00000 0.00002 0.00002 -0.00485 D3 -0.03725 -0.00021 0.00000 0.00003 0.00002 -0.03722 D4 -3.13639 0.00015 0.00000 0.00005 0.00005 -3.13634 D5 0.00981 -0.00007 0.00000 -0.00001 -0.00001 0.00980 D6 -3.13639 -0.00005 -0.00001 -0.00001 -0.00002 -3.13641 D7 3.14107 -0.00004 0.00000 -0.00004 -0.00004 3.14103 D8 -0.00512 -0.00002 0.00000 -0.00005 -0.00005 -0.00518 D9 2.09429 0.00119 0.00000 0.00000 0.00000 2.09429 D10 -1.09047 0.00082 0.00000 -0.00003 -0.00003 -1.09050 D11 -0.00278 -0.00017 0.00000 -0.00002 -0.00002 -0.00280 D12 3.12183 -0.00015 0.00001 0.00000 0.00000 3.12183 D13 -3.10035 0.00020 0.00000 0.00001 0.00001 -3.10034 D14 0.02425 0.00022 0.00000 0.00003 0.00003 0.02429 D15 -3.11961 0.00000 0.00005 -0.00012 -0.00006 -3.11967 D16 -1.04404 0.00000 0.00005 -0.00010 -0.00005 -1.04408 D17 1.08686 0.00000 0.00006 -0.00012 -0.00007 1.08680 D18 0.00558 0.00007 0.00000 0.00001 0.00001 0.00559 D19 3.13654 0.00005 0.00000 0.00000 -0.00001 3.13654 D20 -3.11895 0.00005 -0.00001 -0.00001 -0.00001 -3.11896 D21 0.01202 0.00002 -0.00001 -0.00002 -0.00003 0.01199 D22 -0.00070 0.00003 0.00000 0.00000 0.00000 -0.00070 D23 3.13700 -0.00001 0.00000 -0.00003 -0.00003 3.13697 D24 -3.13161 0.00006 0.00000 0.00002 0.00002 -3.13159 D25 0.00609 0.00001 0.00000 -0.00002 -0.00002 0.00607 D26 -0.00702 -0.00004 0.00000 0.00000 0.00000 -0.00703 D27 3.13920 -0.00006 0.00001 0.00000 0.00001 3.13921 D28 3.13846 0.00001 0.00000 0.00003 0.00003 3.13850 D29 0.00150 -0.00001 0.00001 0.00003 0.00004 0.00154 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000119 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.372070D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3909 -DE/DX = 0.0 ! ! R3 R(1,9) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3779 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3939 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4263 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0946 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0936 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3906 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0831 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3919 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3913 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.8256 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.8382 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3337 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1077 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.1231 -DE/DX = 0.0 ! ! A6 A(3,2,5) 121.7228 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.9652 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.2916 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.6985 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.9345 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5772 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.0682 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.2065 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6666 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.9332 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.393 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.4757 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.4985 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.023 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.5446 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1989 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.256 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.3619 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.5572 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0804 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.2888 -DE/DX = -0.0002 ! ! D2 D(8,1,2,5) -0.279 -DE/DX = 0.0002 ! ! D3 D(9,1,2,3) -2.1342 -DE/DX = -0.0002 ! ! D4 D(9,1,2,5) -179.702 -DE/DX = 0.0001 ! ! D5 D(2,1,8,7) 0.562 -DE/DX = -0.0001 ! ! D6 D(2,1,8,10) -179.7018 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) 179.9702 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) -0.2936 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 119.994 -DE/DX = 0.0012 ! ! D10 D(5,2,3,4) -62.4792 -DE/DX = 0.0008 ! ! D11 D(1,2,5,6) -0.1593 -DE/DX = -0.0002 ! ! D12 D(1,2,5,13) 178.8675 -DE/DX = -0.0001 ! ! D13 D(3,2,5,6) -177.6371 -DE/DX = 0.0002 ! ! D14 D(3,2,5,13) 1.3897 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) -178.7402 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -59.8188 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 62.2726 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.3198 -DE/DX = 0.0001 ! ! D19 D(2,5,6,12) 179.7107 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -178.7024 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.6884 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0403 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.7366 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.428 -DE/DX = 0.0001 ! ! D25 D(12,6,7,11) 0.349 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.4024 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 179.8628 -DE/DX = -0.0001 ! ! D28 D(11,7,8,1) 179.8208 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03866178 RMS(Int)= 0.01146523 Iteration 2 RMS(Cart)= 0.00101654 RMS(Int)= 0.01143705 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.01143705 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01143705 Iteration 1 RMS(Cart)= 0.01579788 RMS(Int)= 0.00468022 Iteration 2 RMS(Cart)= 0.00646174 RMS(Int)= 0.00521469 Iteration 3 RMS(Cart)= 0.00264167 RMS(Int)= 0.00569290 Iteration 4 RMS(Cart)= 0.00108006 RMS(Int)= 0.00592056 Iteration 5 RMS(Cart)= 0.00044162 RMS(Int)= 0.00601827 Iteration 6 RMS(Cart)= 0.00018058 RMS(Int)= 0.00605895 Iteration 7 RMS(Cart)= 0.00007384 RMS(Int)= 0.00607570 Iteration 8 RMS(Cart)= 0.00003020 RMS(Int)= 0.00608257 Iteration 9 RMS(Cart)= 0.00001235 RMS(Int)= 0.00608538 Iteration 10 RMS(Cart)= 0.00000505 RMS(Int)= 0.00608654 Iteration 11 RMS(Cart)= 0.00000206 RMS(Int)= 0.00608701 Iteration 12 RMS(Cart)= 0.00000084 RMS(Int)= 0.00608720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172717 -0.706666 -0.379134 2 6 0 0.172519 -0.399541 0.934291 3 8 0 1.429370 -0.752935 1.374835 4 6 0 2.189337 0.284853 1.992031 5 6 0 -0.777331 0.152160 1.792990 6 6 0 -2.058648 0.420227 1.323834 7 6 0 -2.404691 0.126161 0.008430 8 6 0 -1.459268 -0.443955 -0.837703 9 1 0 0.573421 -1.155096 -1.023409 10 1 0 -1.721518 -0.684836 -1.861332 11 1 0 -3.405666 0.331563 -0.350820 12 1 0 -2.793587 0.849711 1.994664 13 1 0 -0.518111 0.357387 2.824434 14 1 0 3.149715 -0.155423 2.255181 15 1 0 2.345054 1.116464 1.296883 16 1 0 1.707415 0.659926 2.899759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392335 0.000000 3 O 2.375969 1.377911 0.000000 4 C 3.490678 2.377975 1.426704 0.000000 5 C 2.412729 1.394257 2.421482 2.976297 0.000000 6 C 2.779698 2.408707 3.680377 4.302347 1.390590 7 C 2.413610 2.788475 4.164119 5.006491 2.415291 8 C 1.390869 2.409286 3.651714 4.674492 2.782254 9 H 1.083006 2.136393 2.577975 3.711808 3.386082 10 H 2.143869 3.388846 4.517245 5.575257 3.866021 11 H 3.395685 3.871618 5.247055 6.065903 3.396505 12 H 3.863442 3.388629 4.559169 5.014838 2.143021 13 H 3.393281 2.150012 2.669613 2.833449 1.083139 14 H 4.275750 3.266197 2.022775 1.088768 3.966095 15 H 3.531573 2.673884 2.083076 1.095014 3.305343 16 H 4.019155 2.709509 2.097350 1.094029 2.767079 6 7 8 9 10 6 C 0.000000 7 C 1.391585 0.000000 8 C 2.403811 1.390970 0.000000 9 H 3.862509 3.402273 2.161489 0.000000 10 H 3.388230 2.149523 1.083797 2.487972 0.000000 11 H 2.150995 1.083144 2.151034 4.300658 2.480135 12 H 1.083792 2.149393 3.387666 4.946186 4.286359 13 H 2.151512 3.397430 3.865122 4.276090 4.948820 14 H 5.322201 5.998216 5.558048 4.287865 6.399599 15 H 4.458482 5.020049 4.632951 3.698976 5.454907 16 H 4.089526 5.055106 5.021459 4.468948 6.019464 11 12 13 14 15 11 H 0.000000 12 H 2.478792 0.000000 13 H 4.291954 2.471577 0.000000 14 H 7.071167 6.033324 3.746995 0.000000 15 H 6.033388 5.192657 3.332766 1.784239 0.000000 16 H 6.067757 4.595023 2.247258 1.777780 1.784439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9479788 1.5512714 1.2325468 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6199193407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.004555 0.010892 -0.033269 Rot= 0.999997 0.000841 -0.001978 -0.000888 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873120453 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.001015778 0.000123298 -0.000307833 2 6 -0.001724220 -0.003585951 0.002304779 3 8 0.000336781 0.002350127 -0.002877158 4 6 -0.000183064 -0.000236173 0.000995394 5 6 0.000147963 0.001582867 -0.000244755 6 6 0.000221851 0.000102158 0.000068928 7 6 -0.000464009 -0.000064796 0.000049986 8 6 0.000487464 0.000036465 0.000218413 9 1 0.000027659 0.000047645 -0.000040411 10 1 0.000099304 -0.000018879 0.000062193 11 1 0.000039644 0.000070638 0.000000335 12 1 0.000037594 -0.000014933 0.000043932 13 1 -0.000540575 0.000165256 -0.000226078 14 1 -0.000121273 -0.000008167 0.000007888 15 1 -0.000109687 -0.000337237 0.000213090 16 1 0.000728789 -0.000212317 -0.000268705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003585951 RMS 0.000931785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002898427 RMS 0.000638547 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 16 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00329 0.01812 0.02010 0.02178 0.02205 Eigenvalues --- 0.02253 0.02292 0.02423 0.02668 0.02906 Eigenvalues --- 0.09621 0.10259 0.12311 0.12572 0.13331 Eigenvalues --- 0.15253 0.15918 0.15972 0.17828 0.18337 Eigenvalues --- 0.19790 0.21008 0.21834 0.23117 0.25161 Eigenvalues --- 0.31096 0.32533 0.34084 0.34626 0.35377 Eigenvalues --- 0.35538 0.35646 0.35837 0.35918 0.36042 Eigenvalues --- 0.40191 0.42639 0.46090 0.48257 0.48712 Eigenvalues --- 0.515121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.51669591D-04 EMin= 3.29296297D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03907599 RMS(Int)= 0.00165723 Iteration 2 RMS(Cart)= 0.00174901 RMS(Int)= 0.00012303 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00012302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012302 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63113 -0.00038 0.00000 0.00093 0.00097 2.63210 R2 2.62836 -0.00036 0.00000 -0.00172 -0.00172 2.62664 R3 2.04658 0.00003 0.00000 -0.00013 -0.00013 2.04646 R4 2.60388 -0.00043 0.00000 -0.00391 -0.00391 2.59996 R5 2.63476 0.00062 0.00000 0.00008 0.00011 2.63488 R6 2.69608 0.00002 0.00000 -0.00228 -0.00228 2.69380 R7 2.05747 -0.00011 0.00000 -0.00026 -0.00026 2.05721 R8 2.06928 -0.00041 0.00000 -0.00146 -0.00146 2.06782 R9 2.06741 -0.00061 0.00000 -0.00133 -0.00133 2.06608 R10 2.62783 -0.00017 0.00000 0.00063 0.00063 2.62846 R11 2.04684 -0.00032 0.00000 -0.00092 -0.00092 2.04591 R12 2.62971 0.00006 0.00000 -0.00031 -0.00034 2.62937 R13 2.04807 -0.00001 0.00000 -0.00001 -0.00001 2.04806 R14 2.62855 0.00028 0.00000 0.00112 0.00108 2.62963 R15 2.04685 -0.00002 0.00000 -0.00014 -0.00014 2.04670 R16 2.04808 -0.00008 0.00000 -0.00009 -0.00009 2.04799 A1 2.09290 -0.00016 0.00000 -0.00006 -0.00001 2.09289 A2 2.07337 0.00008 0.00000 -0.00189 -0.00191 2.07146 A3 2.11689 0.00008 0.00000 0.00194 0.00191 2.11880 A4 2.06144 -0.00257 0.00000 -0.01172 -0.01218 2.04926 A5 2.09363 0.00024 0.00000 0.00143 0.00112 2.09476 A6 2.12466 0.00240 0.00000 0.01435 0.01392 2.13858 A7 2.02376 0.00290 0.00000 0.01346 0.01346 2.03722 A8 1.85487 -0.00022 0.00000 -0.00296 -0.00296 1.85191 A9 1.93216 -0.00012 0.00000 -0.00036 -0.00037 1.93179 A10 1.95376 0.00062 0.00000 0.00427 0.00427 1.95803 A11 1.91251 0.00003 0.00000 0.00084 0.00084 1.91336 A12 1.90356 -0.00034 0.00000 -0.00366 -0.00365 1.89991 A13 1.90604 0.00001 0.00000 0.00165 0.00164 1.90769 A14 2.09003 -0.00022 0.00000 -0.00213 -0.00207 2.08797 A15 2.09257 0.00064 0.00000 0.00636 0.00633 2.09890 A16 2.10049 -0.00043 0.00000 -0.00424 -0.00426 2.09623 A17 2.10285 0.00004 0.00000 0.00184 0.00182 2.10467 A18 2.08564 -0.00007 0.00000 -0.00131 -0.00131 2.08433 A19 2.09462 0.00004 0.00000 -0.00047 -0.00047 2.09415 A20 2.08587 -0.00012 0.00000 -0.00083 -0.00089 2.08498 A21 2.09815 0.00005 0.00000 0.00014 0.00015 2.09830 A22 2.09913 0.00007 0.00000 0.00076 0.00078 2.09990 A23 2.10084 0.00023 0.00000 0.00023 0.00021 2.10105 A24 2.08661 -0.00022 0.00000 -0.00033 -0.00033 2.08627 A25 2.09574 -0.00002 0.00000 0.00010 0.00010 2.09584 D1 3.07068 0.00062 0.00000 0.02664 0.02627 3.09694 D2 0.01666 -0.00045 0.00000 -0.02555 -0.02553 -0.00887 D3 -0.06388 0.00062 0.00000 0.02878 0.02847 -0.03542 D4 -3.11789 -0.00045 0.00000 -0.02342 -0.02333 -3.14122 D5 0.00133 0.00017 0.00000 0.01054 0.01046 0.01178 D6 3.14097 0.00010 0.00000 0.00491 0.00491 -3.13731 D7 3.13570 0.00017 0.00000 0.00833 0.00818 -3.13930 D8 -0.00784 0.00011 0.00000 0.00271 0.00263 -0.00520 D9 2.24388 0.00050 0.00000 0.00000 0.00000 2.24388 D10 -0.98694 0.00147 0.00000 0.05246 0.05247 -0.93446 D11 -0.02442 0.00043 0.00000 0.02525 0.02527 0.00085 D12 3.10295 0.00038 0.00000 0.02492 0.02502 3.12797 D13 -3.07517 -0.00042 0.00000 -0.02752 -0.02789 -3.10306 D14 0.05220 -0.00047 0.00000 -0.02785 -0.02814 0.02406 D15 -3.11966 0.00019 0.00000 0.06579 0.06579 -3.05388 D16 -1.04416 0.00003 0.00000 0.06485 0.06485 -0.97931 D17 1.08694 0.00039 0.00000 0.06969 0.06970 1.15664 D18 0.01431 -0.00014 0.00000 -0.00992 -0.00998 0.00433 D19 -3.14088 -0.00011 0.00000 -0.00488 -0.00487 3.13744 D20 -3.11300 -0.00010 0.00000 -0.00968 -0.00981 -3.12281 D21 0.01500 -0.00007 0.00000 -0.00464 -0.00471 0.01029 D22 0.00359 -0.00015 0.00000 -0.00510 -0.00506 -0.00148 D23 3.13549 0.00004 0.00000 0.00269 0.00272 3.13821 D24 -3.12434 -0.00017 0.00000 -0.01017 -0.01019 -3.13453 D25 0.00757 0.00002 0.00000 -0.00237 -0.00241 0.00516 D26 -0.01144 0.00012 0.00000 0.00480 0.00483 -0.00661 D27 3.13211 0.00019 0.00000 0.01045 0.01041 -3.14066 D28 3.13985 -0.00007 0.00000 -0.00300 -0.00296 3.13689 D29 0.00021 0.00000 0.00000 0.00266 0.00262 0.00283 Item Value Threshold Converged? Maximum Force 0.002898 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.155122 0.001800 NO RMS Displacement 0.039253 0.001200 NO Predicted change in Energy=-1.799583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173439 -0.717739 -0.371301 2 6 0 0.163638 -0.416504 0.946144 3 8 0 1.430281 -0.749229 1.367862 4 6 0 2.188696 0.282074 1.994971 5 6 0 -0.781702 0.159625 1.793806 6 6 0 -2.059849 0.429515 1.316139 7 6 0 -2.403838 0.124997 0.002768 8 6 0 -1.456219 -0.453012 -0.836467 9 1 0 0.577419 -1.165125 -1.010687 10 1 0 -1.713028 -0.693549 -1.861507 11 1 0 -3.401781 0.334817 -0.362091 12 1 0 -2.793173 0.873802 1.979043 13 1 0 -0.527712 0.383754 2.822100 14 1 0 3.177854 -0.136200 2.173094 15 1 0 2.271071 1.154336 1.339426 16 1 0 1.757076 0.588438 2.951634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392848 0.000000 3 O 2.365924 1.375840 0.000000 4 C 3.489778 2.385144 1.425499 0.000000 5 C 2.414009 1.394317 2.429055 2.979719 0.000000 6 C 2.778883 2.407600 3.684172 4.304961 1.390924 7 C 2.413465 2.788389 4.162718 5.008484 2.416680 8 C 1.389959 2.408936 3.643994 4.673628 2.783636 9 H 1.082938 2.135611 2.560827 3.704670 3.386348 10 H 2.142810 3.388441 4.506918 5.572048 3.867375 11 H 3.395608 3.871456 5.245637 6.067285 3.397557 12 H 3.862658 3.387403 4.565669 5.016913 2.142517 13 H 3.396558 2.153506 2.689274 2.841365 1.082651 14 H 4.247740 3.266416 2.019459 1.088630 3.988665 15 H 3.522340 2.657721 2.081176 1.094242 3.242735 16 H 4.058926 2.751535 2.098686 1.093324 2.823090 6 7 8 9 10 6 C 0.000000 7 C 1.391403 0.000000 8 C 2.403525 1.391543 0.000000 9 H 3.861629 3.402852 2.161745 0.000000 10 H 3.388066 2.150060 1.083751 2.488459 0.000000 11 H 2.150861 1.083068 2.151957 4.301690 2.481466 12 H 1.083788 2.148943 3.387474 4.945362 4.286389 13 H 2.148827 3.396386 3.866188 4.279088 4.949922 14 H 5.337410 5.994483 5.534660 4.237618 6.364697 15 H 4.391216 4.970006 4.605514 3.710982 5.434491 16 H 4.155601 5.120917 5.075391 4.490719 6.070539 11 12 13 14 15 11 H 0.000000 12 H 2.478269 0.000000 13 H 4.289724 2.466416 0.000000 14 H 7.066867 6.058954 3.797734 0.000000 15 H 5.978964 5.112179 3.259648 1.784024 0.000000 16 H 6.136685 4.661774 2.297593 1.774778 1.784277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9442147 1.5518369 1.2320278 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6253919000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000366 -0.009247 -0.000305 Rot= 0.999998 0.001714 0.000316 0.000724 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873310849 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000393252 -0.001225810 0.000396882 2 6 0.000417045 0.001384573 -0.000111219 3 8 0.000292661 -0.000046443 -0.001397504 4 6 -0.000448019 -0.000323177 0.001018527 5 6 0.000230237 0.000085210 -0.000006680 6 6 -0.000145392 0.000003485 -0.000183754 7 6 -0.000090392 0.000047762 0.000188475 8 6 0.000078609 -0.000012950 -0.000030500 9 1 -0.000061666 0.000025530 -0.000076444 10 1 0.000006531 -0.000010037 0.000003558 11 1 0.000013193 0.000013278 -0.000019465 12 1 0.000033569 0.000012900 0.000045878 13 1 0.000101351 0.000017825 0.000027603 14 1 0.000080535 0.000062785 -0.000033941 15 1 -0.000002249 0.000037293 0.000055664 16 1 -0.000112763 -0.000072223 0.000122919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397504 RMS 0.000396470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002031188 RMS 0.000331100 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 16 out of 43 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= -1.90D-04 DEPred=-1.80D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.0709D-01 4.5586D-01 Trust test= 1.06D+00 RLast= 1.52D-01 DXMaxT set to 4.80D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.01809 0.02009 0.02173 0.02205 Eigenvalues --- 0.02251 0.02289 0.02314 0.02658 0.02897 Eigenvalues --- 0.09612 0.10275 0.12322 0.12579 0.13355 Eigenvalues --- 0.15325 0.15926 0.15975 0.17839 0.18514 Eigenvalues --- 0.19839 0.21327 0.21827 0.23391 0.25861 Eigenvalues --- 0.31057 0.33130 0.34109 0.34635 0.35377 Eigenvalues --- 0.35538 0.35663 0.35855 0.35918 0.36041 Eigenvalues --- 0.40192 0.42675 0.46101 0.48261 0.48769 Eigenvalues --- 0.516561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45629797D-05 EMin= 2.97562982D-03 Quartic linear search produced a step of 0.08887. Iteration 1 RMS(Cart)= 0.01603921 RMS(Int)= 0.00027514 Iteration 2 RMS(Cart)= 0.00028576 RMS(Int)= 0.00001221 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001221 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63210 0.00003 0.00009 0.00009 0.00018 2.63228 R2 2.62664 0.00000 -0.00015 -0.00008 -0.00024 2.62641 R3 2.04646 -0.00001 -0.00001 0.00002 0.00000 2.04646 R4 2.59996 -0.00018 -0.00035 -0.00004 -0.00039 2.59957 R5 2.63488 -0.00013 0.00001 -0.00036 -0.00035 2.63453 R6 2.69380 0.00006 -0.00020 0.00044 0.00024 2.69404 R7 2.05721 0.00004 -0.00002 0.00013 0.00011 2.05732 R8 2.06782 0.00000 -0.00013 -0.00015 -0.00027 2.06754 R9 2.06608 0.00014 -0.00012 0.00061 0.00049 2.06657 R10 2.62846 0.00010 0.00006 0.00031 0.00037 2.62883 R11 2.04591 0.00005 -0.00008 0.00015 0.00007 2.04599 R12 2.62937 -0.00010 -0.00003 -0.00031 -0.00035 2.62903 R13 2.04806 0.00001 0.00000 0.00001 0.00001 2.04808 R14 2.62963 0.00013 0.00010 0.00042 0.00051 2.63014 R15 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R16 2.04799 0.00000 -0.00001 -0.00001 -0.00002 2.04798 A1 2.09289 -0.00007 0.00000 -0.00044 -0.00044 2.09245 A2 2.07146 0.00013 -0.00017 0.00082 0.00064 2.07210 A3 2.11880 -0.00006 0.00017 -0.00037 -0.00020 2.11859 A4 2.04926 0.00030 -0.00108 0.00164 0.00051 2.04977 A5 2.09476 0.00005 0.00010 0.00027 0.00033 2.09509 A6 2.13858 -0.00036 0.00124 -0.00178 -0.00060 2.13798 A7 2.03722 -0.00034 0.00120 -0.00261 -0.00141 2.03581 A8 1.85191 0.00013 -0.00026 0.00068 0.00042 1.85233 A9 1.93179 0.00011 -0.00003 0.00084 0.00080 1.93259 A10 1.95803 -0.00022 0.00038 -0.00160 -0.00122 1.95680 A11 1.91336 -0.00005 0.00007 -0.00028 -0.00020 1.91315 A12 1.89991 0.00002 -0.00032 0.00018 -0.00014 1.89976 A13 1.90769 0.00002 0.00015 0.00019 0.00034 1.90802 A14 2.08797 0.00003 -0.00018 0.00017 -0.00001 2.08796 A15 2.09890 -0.00009 0.00056 -0.00103 -0.00047 2.09844 A16 2.09623 0.00007 -0.00038 0.00087 0.00049 2.09671 A17 2.10467 -0.00002 0.00016 -0.00026 -0.00010 2.10457 A18 2.08433 -0.00004 -0.00012 -0.00012 -0.00024 2.08410 A19 2.09415 0.00006 -0.00004 0.00039 0.00035 2.09450 A20 2.08498 -0.00002 -0.00008 0.00001 -0.00008 2.08491 A21 2.09830 0.00004 0.00001 0.00018 0.00020 2.09850 A22 2.09990 -0.00001 0.00007 -0.00019 -0.00012 2.09978 A23 2.10105 0.00004 0.00002 0.00026 0.00027 2.10132 A24 2.08627 -0.00004 -0.00003 -0.00019 -0.00022 2.08605 A25 2.09584 0.00000 0.00001 -0.00007 -0.00006 2.09578 D1 3.09694 -0.00026 0.00233 0.00209 0.00440 3.10134 D2 -0.00887 0.00022 -0.00227 -0.00165 -0.00391 -0.01278 D3 -0.03542 -0.00030 0.00253 0.00168 0.00418 -0.03123 D4 -3.14122 0.00018 -0.00207 -0.00206 -0.00413 3.13784 D5 0.01178 -0.00009 0.00093 0.00062 0.00154 0.01333 D6 -3.13731 -0.00006 0.00044 0.00020 0.00064 -3.13667 D7 -3.13930 -0.00005 0.00073 0.00105 0.00177 -3.13753 D8 -0.00520 -0.00002 0.00023 0.00063 0.00086 -0.00434 D9 2.24388 0.00203 0.00000 0.00000 0.00000 2.24388 D10 -0.93446 0.00155 0.00466 0.00389 0.00855 -0.92591 D11 0.00085 -0.00023 0.00225 0.00173 0.00398 0.00483 D12 3.12797 -0.00018 0.00222 0.00269 0.00492 3.13289 D13 -3.10306 0.00027 -0.00248 -0.00229 -0.00479 -3.10786 D14 0.02406 0.00032 -0.00250 -0.00132 -0.00385 0.02021 D15 -3.05388 0.00007 0.00585 0.03091 0.03676 -3.01712 D16 -0.97931 0.00014 0.00576 0.03143 0.03720 -0.94212 D17 1.15664 0.00008 0.00619 0.03115 0.03735 1.19398 D18 0.00433 0.00010 -0.00089 -0.00079 -0.00168 0.00265 D19 3.13744 0.00007 -0.00043 -0.00001 -0.00045 3.13699 D20 -3.12281 0.00005 -0.00087 -0.00173 -0.00262 -3.12543 D21 0.01029 0.00002 -0.00042 -0.00096 -0.00138 0.00891 D22 -0.00148 0.00003 -0.00045 -0.00023 -0.00068 -0.00215 D23 3.13821 -0.00001 0.00024 0.00063 0.00087 3.13909 D24 -3.13453 0.00006 -0.00091 -0.00101 -0.00192 -3.13645 D25 0.00516 0.00002 -0.00021 -0.00015 -0.00036 0.00479 D26 -0.00661 -0.00004 0.00043 0.00031 0.00075 -0.00586 D27 -3.14066 -0.00007 0.00093 0.00073 0.00166 -3.13901 D28 3.13689 0.00000 -0.00026 -0.00055 -0.00081 3.13608 D29 0.00283 -0.00003 0.00023 -0.00013 0.00010 0.00294 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.070978 0.001800 NO RMS Displacement 0.016054 0.001200 NO Predicted change in Energy=-8.635366D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173298 -0.723753 -0.370100 2 6 0 0.163082 -0.422093 0.947528 3 8 0 1.429876 -0.752447 1.369981 4 6 0 2.184560 0.281625 1.997322 5 6 0 -0.779895 0.161406 1.792472 6 6 0 -2.057161 0.434133 1.313500 7 6 0 -2.401528 0.126877 0.001060 8 6 0 -1.454935 -0.456077 -0.836358 9 1 0 0.576761 -1.173440 -1.008812 10 1 0 -1.711594 -0.697409 -1.861240 11 1 0 -3.398307 0.339525 -0.365285 12 1 0 -2.788727 0.883844 1.974699 13 1 0 -0.524288 0.389783 2.819471 14 1 0 3.185934 -0.120187 2.142365 15 1 0 2.233511 1.167881 1.357633 16 1 0 1.771302 0.560333 2.970699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392945 0.000000 3 O 2.366195 1.375633 0.000000 4 C 3.489265 2.384042 1.425626 0.000000 5 C 2.414163 1.394133 2.428315 2.973955 0.000000 6 C 2.779235 2.407601 3.683829 4.299195 1.391117 7 C 2.413781 2.788261 4.162550 5.004120 2.416619 8 C 1.389834 2.408607 3.643886 4.671175 2.783472 9 H 1.082941 2.136100 2.561972 3.706626 3.386669 10 H 2.142556 3.388125 4.506957 5.570191 3.867201 11 H 3.395772 3.871310 5.245466 6.062481 3.397607 12 H 3.863019 3.387289 4.565057 5.009667 2.142552 13 H 3.396545 2.153088 2.687837 2.832928 1.082689 14 H 4.238068 3.264417 2.019918 1.088688 3.991180 15 H 3.515120 2.642513 2.081740 1.094097 3.206663 16 H 4.073240 2.764914 2.098156 1.093582 2.838303 6 7 8 9 10 6 C 0.000000 7 C 1.391220 0.000000 8 C 2.403547 1.391812 0.000000 9 H 3.861991 3.403068 2.161513 0.000000 10 H 3.388034 2.150259 1.083743 2.487932 0.000000 11 H 2.150800 1.083050 2.152112 4.301669 2.481555 12 H 1.083795 2.148994 3.387688 4.945732 4.286608 13 H 2.149330 3.396556 3.866092 4.279220 4.949822 14 H 5.337073 5.988820 5.524788 4.224577 6.351994 15 H 4.353183 4.940401 4.588624 3.718423 5.422573 16 H 4.173652 5.139957 5.092679 4.502156 6.087702 11 12 13 14 15 11 H 0.000000 12 H 2.478588 0.000000 13 H 4.290127 2.466864 0.000000 14 H 7.060587 6.060756 3.805823 0.000000 15 H 5.947436 5.067969 3.216808 1.783826 0.000000 16 H 6.156493 4.678733 2.306879 1.774944 1.784582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9398924 1.5536617 1.2330620 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6749726948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.001726 -0.004816 0.000299 Rot= 1.000000 0.000752 0.000299 0.000574 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873320856 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000512275 -0.001465436 0.000532012 2 6 0.000628314 0.001938046 -0.000205276 3 8 0.000434557 -0.000070199 -0.001689734 4 6 -0.000477114 -0.000414412 0.001308364 5 6 0.000024256 -0.000029114 0.000020283 6 6 -0.000036774 0.000026284 -0.000048541 7 6 0.000019080 -0.000012253 0.000040591 8 6 -0.000051812 0.000029476 -0.000003475 9 1 -0.000045548 0.000004009 -0.000025666 10 1 -0.000012137 0.000000577 -0.000004465 11 1 -0.000002476 -0.000004440 -0.000011054 12 1 0.000014854 0.000010248 0.000021294 13 1 0.000029923 -0.000017569 0.000010384 14 1 0.000041431 0.000017109 0.000003960 15 1 -0.000000746 0.000019538 0.000012429 16 1 -0.000053531 -0.000031866 0.000038895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938046 RMS 0.000501480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002265443 RMS 0.000354371 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 16 out of 43 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= -1.00D-05 DEPred=-8.64D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 8.0709D-01 1.9865D-01 Trust test= 1.16D+00 RLast= 6.62D-02 DXMaxT set to 4.80D-01 ITU= 1 1 0 Eigenvalues --- 0.00258 0.01810 0.02012 0.02181 0.02204 Eigenvalues --- 0.02250 0.02293 0.02485 0.02655 0.02905 Eigenvalues --- 0.09613 0.10274 0.12308 0.12581 0.13237 Eigenvalues --- 0.15321 0.15926 0.15975 0.17841 0.18270 Eigenvalues --- 0.19839 0.21239 0.21850 0.23374 0.25612 Eigenvalues --- 0.30988 0.32910 0.34079 0.34629 0.35378 Eigenvalues --- 0.35538 0.35649 0.35851 0.35918 0.36039 Eigenvalues --- 0.40189 0.42659 0.46149 0.48286 0.48734 Eigenvalues --- 0.516011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.21917758D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16945 -0.16945 Iteration 1 RMS(Cart)= 0.00300891 RMS(Int)= 0.00000961 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 0.00000 0.00003 -0.00008 -0.00005 2.63223 R2 2.62641 0.00005 -0.00004 0.00015 0.00011 2.62651 R3 2.04646 -0.00002 0.00000 -0.00003 -0.00003 2.04643 R4 2.59957 -0.00005 -0.00007 -0.00011 -0.00018 2.59939 R5 2.63453 -0.00001 -0.00006 0.00007 0.00001 2.63454 R6 2.69404 0.00006 0.00004 0.00018 0.00022 2.69426 R7 2.05732 0.00003 0.00002 0.00005 0.00007 2.05740 R8 2.06754 0.00001 -0.00005 0.00000 -0.00004 2.06750 R9 2.06657 0.00005 0.00008 0.00011 0.00019 2.06676 R10 2.62883 0.00002 0.00006 -0.00003 0.00003 2.62886 R11 2.04599 0.00001 0.00001 0.00002 0.00003 2.04602 R12 2.62903 -0.00003 -0.00006 0.00001 -0.00005 2.62898 R13 2.04808 0.00000 0.00000 0.00001 0.00001 2.04809 R14 2.63014 -0.00002 0.00009 -0.00011 -0.00002 2.63012 R15 2.04667 0.00000 -0.00001 0.00001 0.00001 2.04667 R16 2.04798 0.00001 0.00000 0.00002 0.00002 2.04800 A1 2.09245 0.00000 -0.00007 -0.00001 -0.00008 2.09238 A2 2.07210 0.00004 0.00011 0.00033 0.00044 2.07254 A3 2.11859 -0.00005 -0.00003 -0.00032 -0.00036 2.11823 A4 2.04977 0.00018 0.00009 0.00068 0.00076 2.05053 A5 2.09509 -0.00003 0.00006 -0.00013 -0.00008 2.09501 A6 2.13798 -0.00017 -0.00010 -0.00058 -0.00069 2.13730 A7 2.03581 -0.00002 -0.00024 0.00007 -0.00017 2.03564 A8 1.85233 0.00007 0.00007 0.00027 0.00034 1.85267 A9 1.93259 0.00004 0.00014 0.00019 0.00033 1.93292 A10 1.95680 -0.00011 -0.00021 -0.00056 -0.00076 1.95604 A11 1.91315 -0.00001 -0.00003 0.00004 0.00001 1.91316 A12 1.89976 0.00001 -0.00002 0.00005 0.00002 1.89979 A13 1.90802 0.00000 0.00006 0.00001 0.00007 1.90809 A14 2.08796 0.00004 0.00000 0.00017 0.00017 2.08813 A15 2.09844 -0.00004 -0.00008 -0.00026 -0.00034 2.09810 A16 2.09671 0.00001 0.00008 0.00008 0.00017 2.09688 A17 2.10457 -0.00001 -0.00002 -0.00009 -0.00011 2.10446 A18 2.08410 -0.00001 -0.00004 -0.00005 -0.00009 2.08401 A19 2.09450 0.00002 0.00006 0.00014 0.00020 2.09470 A20 2.08491 0.00000 -0.00001 -0.00001 -0.00003 2.08488 A21 2.09850 0.00002 0.00003 0.00012 0.00016 2.09865 A22 2.09978 -0.00002 -0.00002 -0.00011 -0.00013 2.09965 A23 2.10132 0.00001 0.00005 0.00007 0.00012 2.10144 A24 2.08605 0.00000 -0.00004 -0.00005 -0.00009 2.08597 A25 2.09578 -0.00001 -0.00001 -0.00002 -0.00003 2.09575 D1 3.10134 -0.00036 0.00075 -0.00081 -0.00007 3.10127 D2 -0.01278 0.00033 -0.00066 0.00054 -0.00012 -0.01290 D3 -0.03123 -0.00041 0.00071 -0.00067 0.00004 -0.03119 D4 3.13784 0.00028 -0.00070 0.00069 -0.00001 3.13782 D5 0.01333 -0.00013 0.00026 -0.00013 0.00013 0.01346 D6 -3.13667 -0.00008 0.00011 0.00007 0.00018 -3.13649 D7 -3.13753 -0.00008 0.00030 -0.00028 0.00002 -3.13751 D8 -0.00434 -0.00004 0.00015 -0.00007 0.00007 -0.00427 D9 2.24388 0.00227 0.00000 0.00000 0.00000 2.24388 D10 -0.92591 0.00156 0.00145 -0.00138 0.00007 -0.92584 D11 0.00483 -0.00033 0.00067 -0.00082 -0.00014 0.00469 D12 3.13289 -0.00029 0.00083 -0.00084 0.00000 3.13289 D13 -3.10786 0.00039 -0.00081 0.00059 -0.00022 -3.10808 D14 0.02021 0.00043 -0.00065 0.00057 -0.00008 0.02013 D15 -3.01712 0.00000 0.00623 0.00157 0.00780 -3.00932 D16 -0.94212 0.00005 0.00630 0.00188 0.00819 -0.93393 D17 1.19398 0.00001 0.00633 0.00165 0.00798 1.20196 D18 0.00265 0.00014 -0.00028 0.00069 0.00041 0.00306 D19 3.13699 0.00009 -0.00008 0.00025 0.00017 3.13716 D20 -3.12543 0.00010 -0.00044 0.00071 0.00027 -3.12516 D21 0.00891 0.00005 -0.00023 0.00027 0.00004 0.00895 D22 -0.00215 0.00005 -0.00011 -0.00029 -0.00040 -0.00256 D23 3.13909 -0.00003 0.00015 -0.00040 -0.00025 3.13884 D24 -3.13645 0.00011 -0.00032 0.00016 -0.00016 -3.13661 D25 0.00479 0.00002 -0.00006 0.00005 -0.00001 0.00478 D26 -0.00586 -0.00006 0.00013 0.00001 0.00013 -0.00573 D27 -3.13901 -0.00011 0.00028 -0.00020 0.00008 -3.13893 D28 3.13608 0.00002 -0.00014 0.00012 -0.00002 3.13606 D29 0.00294 -0.00002 0.00002 -0.00009 -0.00007 0.00287 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012788 0.001800 NO RMS Displacement 0.003009 0.001200 NO Predicted change in Energy=-5.017749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173272 -0.724719 -0.370100 2 6 0 0.163258 -0.422604 0.947358 3 8 0 1.429586 -0.752976 1.370887 4 6 0 2.184006 0.281581 1.998010 5 6 0 -0.779480 0.161827 1.791932 6 6 0 -2.056591 0.435231 1.312878 7 6 0 -2.401187 0.127233 0.000698 8 6 0 -1.454880 -0.456650 -0.836377 9 1 0 0.576227 -1.175124 -1.008938 10 1 0 -1.711708 -0.698504 -1.861105 11 1 0 -3.397832 0.340090 -0.365899 12 1 0 -2.787733 0.885818 1.973957 13 1 0 -0.523493 0.390466 2.818794 14 1 0 3.187545 -0.117086 2.136938 15 1 0 2.226744 1.170407 1.361488 16 1 0 1.774105 0.555008 2.974413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392918 0.000000 3 O 2.366640 1.375539 0.000000 4 C 3.489605 2.383940 1.425743 0.000000 5 C 2.414090 1.394137 2.427780 2.973056 0.000000 6 C 2.779350 2.407740 3.683562 4.298334 1.391134 7 C 2.413900 2.788344 4.162571 5.003706 2.416536 8 C 1.389890 2.408577 3.644169 4.671213 2.783287 9 H 1.082926 2.136334 2.563200 3.707921 3.386775 10 H 2.142561 3.388080 4.507379 5.570451 3.867027 11 H 3.395824 3.871396 5.245491 6.062046 3.397613 12 H 3.863138 3.387362 4.564550 5.008381 2.142517 13 H 3.396371 2.152901 2.686710 2.831271 1.082706 14 H 4.236691 3.264162 2.020300 1.088727 3.991755 15 H 3.514253 2.639538 2.082054 1.094074 3.199984 16 H 4.076241 2.767581 2.097811 1.093684 2.841417 6 7 8 9 10 6 C 0.000000 7 C 1.391196 0.000000 8 C 2.403498 1.391800 0.000000 9 H 3.862098 3.403012 2.161337 0.000000 10 H 3.387988 2.150240 1.083753 2.487570 0.000000 11 H 2.150876 1.083052 2.152023 4.301455 2.481397 12 H 1.083800 2.149098 3.387727 4.945844 4.286677 13 H 2.149460 3.396571 3.865924 4.279251 4.949663 14 H 5.337142 5.988083 5.523406 4.223145 6.350203 15 H 4.346240 4.935352 4.586097 3.720838 5.421193 16 H 4.177233 5.143835 5.096265 4.505036 6.091340 11 12 13 14 15 11 H 0.000000 12 H 2.478903 0.000000 13 H 4.290295 2.466963 0.000000 14 H 7.059772 6.061050 3.807143 0.000000 15 H 5.942149 5.059752 3.208715 1.783844 0.000000 16 H 6.160585 4.681957 2.308733 1.775073 1.784691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9396414 1.5538157 1.2331558 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6792431187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000391 -0.000770 0.000033 Rot= 1.000000 0.000156 0.000072 0.000117 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) = -346.873321380 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000527649 -0.001484180 0.000500291 2 6 0.000544184 0.001966312 -0.000087804 3 8 0.000582553 -0.000061037 -0.001849636 4 6 -0.000562889 -0.000441348 0.001413860 5 6 -0.000009639 0.000005575 0.000008545 6 6 -0.000007939 0.000001822 0.000003970 7 6 0.000018570 0.000000964 0.000006724 8 6 -0.000025268 0.000016443 0.000002588 9 1 -0.000013205 0.000000121 -0.000005112 10 1 -0.000009461 0.000004164 0.000002073 11 1 -0.000004228 0.000002525 0.000001741 12 1 0.000004922 0.000006284 0.000007248 13 1 0.000007738 -0.000007963 0.000001751 14 1 0.000005635 -0.000004866 -0.000002322 15 1 -0.000002568 -0.000002629 -0.000002767 16 1 -0.000000756 -0.000002187 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966312 RMS 0.000523984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002274654 RMS 0.000353723 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 16 out of 43 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= -5.24D-07 DEPred=-5.02D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.40D-02 DXMaxT set to 4.80D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00275 0.01811 0.02007 0.02178 0.02204 Eigenvalues --- 0.02251 0.02295 0.02379 0.02665 0.02900 Eigenvalues --- 0.09612 0.10277 0.12199 0.12558 0.13013 Eigenvalues --- 0.15342 0.15908 0.15972 0.17889 0.18015 Eigenvalues --- 0.19582 0.21147 0.21845 0.23515 0.24747 Eigenvalues --- 0.30978 0.33207 0.34036 0.34644 0.35378 Eigenvalues --- 0.35537 0.35644 0.35853 0.35919 0.35978 Eigenvalues --- 0.40195 0.42636 0.46102 0.48304 0.48699 Eigenvalues --- 0.516741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83836479D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15094 -0.19160 0.04065 Iteration 1 RMS(Cart)= 0.00026257 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63223 -0.00001 -0.00002 -0.00004 -0.00006 2.63218 R2 2.62651 0.00002 0.00003 0.00003 0.00006 2.62657 R3 2.04643 0.00000 0.00000 0.00000 -0.00001 2.04642 R4 2.59939 0.00000 -0.00001 0.00000 -0.00001 2.59938 R5 2.63454 0.00002 0.00002 0.00004 0.00005 2.63459 R6 2.69426 0.00001 0.00002 0.00002 0.00004 2.69431 R7 2.05740 0.00000 0.00001 0.00000 0.00000 2.05740 R8 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 R9 2.06676 0.00000 0.00001 0.00000 0.00001 2.06677 R10 2.62886 0.00000 -0.00001 -0.00001 -0.00002 2.62884 R11 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R12 2.62898 -0.00001 0.00001 0.00000 0.00001 2.62899 R13 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R14 2.63012 -0.00002 -0.00002 -0.00002 -0.00005 2.63008 R15 2.04667 0.00000 0.00000 0.00001 0.00001 2.04668 R16 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A1 2.09238 0.00000 0.00001 -0.00004 -0.00003 2.09234 A2 2.07254 0.00001 0.00004 0.00005 0.00009 2.07263 A3 2.11823 -0.00001 -0.00005 -0.00001 -0.00006 2.11817 A4 2.05053 0.00002 0.00009 0.00002 0.00011 2.05065 A5 2.09501 -0.00002 -0.00003 0.00002 0.00000 2.09501 A6 2.13730 -0.00002 -0.00008 -0.00004 -0.00012 2.13718 A7 2.03564 0.00001 0.00003 -0.00003 0.00000 2.03565 A8 1.85267 0.00001 0.00003 0.00003 0.00007 1.85274 A9 1.93292 0.00000 0.00002 -0.00005 -0.00003 1.93289 A10 1.95604 -0.00001 -0.00007 0.00003 -0.00004 1.95600 A11 1.91316 0.00000 0.00001 0.00003 0.00003 1.91320 A12 1.89979 0.00000 0.00001 0.00002 0.00003 1.89981 A13 1.90809 0.00000 0.00000 -0.00004 -0.00005 1.90805 A14 2.08813 0.00001 0.00003 0.00001 0.00004 2.08816 A15 2.09810 -0.00001 -0.00003 -0.00004 -0.00007 2.09803 A16 2.09688 0.00000 0.00001 0.00003 0.00003 2.09691 A17 2.10446 -0.00001 -0.00001 -0.00004 -0.00005 2.10441 A18 2.08401 0.00000 0.00000 0.00001 0.00001 2.08402 A19 2.09470 0.00001 0.00002 0.00002 0.00004 2.09474 A20 2.08488 0.00000 0.00000 0.00003 0.00002 2.08490 A21 2.09865 0.00000 0.00002 0.00000 0.00002 2.09868 A22 2.09965 -0.00001 -0.00002 -0.00003 -0.00005 2.09961 A23 2.10144 0.00000 0.00001 0.00002 0.00002 2.10146 A24 2.08597 0.00000 0.00000 0.00000 -0.00001 2.08596 A25 2.09575 0.00000 0.00000 -0.00001 -0.00001 2.09573 D1 3.10127 -0.00036 -0.00019 0.00005 -0.00014 3.10114 D2 -0.01290 0.00033 0.00014 0.00001 0.00015 -0.01275 D3 -0.03119 -0.00040 -0.00016 0.00004 -0.00012 -0.03131 D4 3.13782 0.00028 0.00017 0.00000 0.00016 3.13799 D5 0.01346 -0.00013 -0.00004 -0.00003 -0.00008 0.01338 D6 -3.13649 -0.00009 0.00000 0.00003 0.00003 -3.13646 D7 -3.13751 -0.00008 -0.00007 -0.00002 -0.00009 -3.13761 D8 -0.00427 -0.00004 -0.00002 0.00004 0.00002 -0.00425 D9 2.24388 0.00227 0.00000 0.00000 0.00000 2.24388 D10 -0.92584 0.00157 -0.00034 0.00005 -0.00029 -0.92613 D11 0.00469 -0.00033 -0.00018 0.00006 -0.00012 0.00456 D12 3.13289 -0.00029 -0.00020 -0.00005 -0.00025 3.13264 D13 -3.10808 0.00039 0.00016 0.00001 0.00017 -3.10791 D14 0.02013 0.00043 0.00014 -0.00010 0.00004 0.02017 D15 -3.00932 0.00000 -0.00032 -0.00012 -0.00044 -3.00976 D16 -0.93393 0.00001 -0.00028 -0.00010 -0.00038 -0.93431 D17 1.20196 -0.00001 -0.00031 -0.00018 -0.00049 1.20147 D18 0.00306 0.00013 0.00013 -0.00010 0.00003 0.00309 D19 3.13716 0.00009 0.00004 -0.00001 0.00003 3.13719 D20 -3.12516 0.00010 0.00015 0.00001 0.00016 -3.12500 D21 0.00895 0.00005 0.00006 0.00010 0.00016 0.00911 D22 -0.00256 0.00007 -0.00003 0.00007 0.00004 -0.00252 D23 3.13884 -0.00002 -0.00007 0.00001 -0.00006 3.13878 D24 -3.13661 0.00011 0.00005 -0.00001 0.00004 -3.13657 D25 0.00478 0.00002 0.00001 -0.00007 -0.00006 0.00472 D26 -0.00573 -0.00007 -0.00001 -0.00001 -0.00002 -0.00575 D27 -3.13893 -0.00011 -0.00006 -0.00007 -0.00013 -3.13905 D28 3.13606 0.00002 0.00003 0.00005 0.00008 3.13615 D29 0.00287 -0.00002 -0.00001 -0.00001 -0.00003 0.00284 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001112 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.116101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3899 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3755 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3941 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4257 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0941 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0937 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0827 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3912 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3918 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.8843 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.7479 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3658 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.4869 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0353 -DE/DX = 0.0 ! ! A6 A(3,2,5) 122.4582 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.6337 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1504 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.7483 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.0727 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.6161 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.8498 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.3257 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6409 -DE/DX = 0.0 ! ! A15 A(2,5,13) 120.2122 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.1425 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5765 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.4047 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0174 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.4548 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.2441 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3011 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.4037 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.517 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0775 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.69 -DE/DX = -0.0004 ! ! D2 D(8,1,2,5) -0.7391 -DE/DX = 0.0003 ! ! D3 D(9,1,2,3) -1.7869 -DE/DX = -0.0004 ! ! D4 D(9,1,2,5) 179.7841 -DE/DX = 0.0003 ! ! D5 D(2,1,8,7) 0.7709 -DE/DX = -0.0001 ! ! D6 D(2,1,8,10) -179.7075 -DE/DX = -0.0001 ! ! D7 D(9,1,8,7) -179.7663 -DE/DX = -0.0001 ! ! D8 D(9,1,8,10) -0.2447 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 128.565 -DE/DX = 0.0023 ! ! D10 D(5,2,3,4) -53.0467 -DE/DX = 0.0016 ! ! D11 D(1,2,5,6) 0.2684 -DE/DX = -0.0003 ! ! D12 D(1,2,5,13) 179.5015 -DE/DX = -0.0003 ! ! D13 D(3,2,5,6) -178.0799 -DE/DX = 0.0004 ! ! D14 D(3,2,5,13) 1.1531 -DE/DX = 0.0004 ! ! D15 D(2,3,4,14) -172.4216 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -53.5103 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 68.8673 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.1754 -DE/DX = 0.0001 ! ! D19 D(2,5,6,12) 179.7462 -DE/DX = 0.0001 ! ! D20 D(13,5,6,7) -179.0582 -DE/DX = 0.0001 ! ! D21 D(13,5,6,12) 0.5126 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1464 -DE/DX = 0.0001 ! ! D23 D(5,6,7,11) 179.8421 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.7146 -DE/DX = 0.0001 ! ! D25 D(12,6,7,11) 0.2739 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.3284 -DE/DX = -0.0001 ! ! D27 D(6,7,8,10) -179.8474 -DE/DX = -0.0001 ! ! D28 D(11,7,8,1) 179.6831 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.1642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03841895 RMS(Int)= 0.01146310 Iteration 2 RMS(Cart)= 0.00104541 RMS(Int)= 0.01143442 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.01143442 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01143442 Iteration 1 RMS(Cart)= 0.01568122 RMS(Int)= 0.00467733 Iteration 2 RMS(Cart)= 0.00641019 RMS(Int)= 0.00521142 Iteration 3 RMS(Cart)= 0.00261945 RMS(Int)= 0.00568910 Iteration 4 RMS(Cart)= 0.00107057 RMS(Int)= 0.00591641 Iteration 5 RMS(Cart)= 0.00043759 RMS(Int)= 0.00601393 Iteration 6 RMS(Cart)= 0.00017887 RMS(Int)= 0.00605452 Iteration 7 RMS(Cart)= 0.00007312 RMS(Int)= 0.00607123 Iteration 8 RMS(Cart)= 0.00002989 RMS(Int)= 0.00607808 Iteration 9 RMS(Cart)= 0.00001222 RMS(Int)= 0.00608089 Iteration 10 RMS(Cart)= 0.00000499 RMS(Int)= 0.00608203 Iteration 11 RMS(Cart)= 0.00000204 RMS(Int)= 0.00608250 Iteration 12 RMS(Cart)= 0.00000083 RMS(Int)= 0.00608269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184411 -0.729990 -0.400241 2 6 0 0.188049 -0.381286 0.896239 3 8 0 1.458303 -0.716456 1.303953 4 6 0 2.175143 0.272720 2.039857 5 6 0 -0.743219 0.203907 1.753453 6 6 0 -2.034600 0.454730 1.300937 7 6 0 -2.409136 0.114079 0.005366 8 6 0 -1.479920 -0.484501 -0.839939 9 1 0 0.550193 -1.195984 -1.045189 10 1 0 -1.761742 -0.758091 -1.850076 11 1 0 -3.417103 0.308081 -0.340242 12 1 0 -2.754014 0.910904 1.971007 13 1 0 -0.465958 0.452952 2.770029 14 1 0 3.187970 -0.110027 2.154246 15 1 0 2.200099 1.220526 1.493158 16 1 0 1.745642 0.438436 3.032374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 O 2.367060 1.375542 0.000000 4 C 3.539350 2.384141 1.426142 0.000000 5 C 2.413054 1.394463 2.428131 2.933189 0.000000 6 C 2.778627 2.408915 3.684028 4.277974 1.391168 7 C 2.413788 2.790056 4.163317 5.017961 2.416435 8 C 1.389943 2.409790 3.644617 4.714455 2.782501 9 H 1.082936 2.136358 2.563802 3.783525 3.386001 10 H 2.142611 3.389088 4.507586 5.629673 3.866297 11 H 3.395804 3.873142 5.246203 6.077774 3.397656 12 H 3.862410 3.388306 4.564743 4.970775 2.142538 13 H 3.395473 2.152851 2.686946 2.746097 1.082739 14 H 4.275829 3.264305 2.020520 1.088760 3.964017 15 H 3.615986 2.640162 2.082777 1.094458 3.124802 16 H 4.107697 2.767872 2.098518 1.094086 2.808037 6 7 8 9 10 6 C 0.000000 7 C 1.390980 0.000000 8 C 2.402743 1.391503 0.000000 9 H 3.861388 3.402581 2.160948 0.000000 10 H 3.387370 2.149992 1.083814 2.486893 0.000000 11 H 2.150881 1.083087 2.151873 4.300999 2.481237 12 H 1.083810 2.148863 3.387017 4.945118 4.286120 13 H 2.149156 3.396195 3.865075 4.278720 4.948844 14 H 5.321872 5.999625 5.558288 4.286438 6.399549 15 H 4.307676 4.968179 4.678995 3.873617 5.548722 16 H 4.157929 5.150744 5.123560 4.552686 6.129579 11 12 13 14 15 11 H 0.000000 12 H 2.478902 0.000000 13 H 4.289992 2.466446 0.000000 14 H 7.072784 6.031836 3.747976 0.000000 15 H 5.978868 4.986727 3.054084 1.784180 0.000000 16 H 6.168101 4.647218 2.227153 1.775452 1.785324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9787785 1.5542312 1.2246446 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6561128188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.07D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.004561 0.014795 -0.032266 Rot= 0.999997 0.000829 -0.001988 -0.001216 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873824424 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000601414 -0.000473379 -0.000225079 2 6 -0.001122954 -0.002998349 0.002529987 3 8 0.000356148 0.002770555 -0.003373487 4 6 -0.000408669 -0.000757730 0.001369284 5 6 0.000329855 0.001632261 -0.000189391 6 6 0.000051155 0.000051215 -0.000180008 7 6 -0.000475763 0.000010044 0.000249715 8 6 0.000670309 0.000092149 0.000144621 9 1 0.000006089 0.000005894 -0.000058658 10 1 0.000094997 -0.000017794 0.000066765 11 1 0.000037600 0.000057223 0.000001843 12 1 0.000042918 -0.000009980 0.000038435 13 1 -0.000450446 0.000189482 -0.000283053 14 1 -0.000125627 -0.000029578 -0.000031881 15 1 -0.000077543 -0.000290610 0.000209279 16 1 0.000470518 -0.000231404 -0.000268371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373487 RMS 0.000952465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491566 RMS 0.000650824 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 17 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00275 0.01811 0.02007 0.02178 0.02204 Eigenvalues --- 0.02251 0.02295 0.02378 0.02665 0.02900 Eigenvalues --- 0.09612 0.10277 0.12198 0.12557 0.13012 Eigenvalues --- 0.15343 0.15908 0.15972 0.17889 0.18015 Eigenvalues --- 0.19567 0.21146 0.21843 0.23501 0.24735 Eigenvalues --- 0.30977 0.33204 0.34036 0.34644 0.35378 Eigenvalues --- 0.35537 0.35644 0.35853 0.35919 0.35978 Eigenvalues --- 0.40196 0.42631 0.46098 0.48303 0.48699 Eigenvalues --- 0.516721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.34123005D-04 EMin= 2.75448027D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05399911 RMS(Int)= 0.00317944 Iteration 2 RMS(Cart)= 0.00337170 RMS(Int)= 0.00015283 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00015265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015265 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 -0.00023 0.00000 0.00128 0.00133 2.63421 R2 2.62661 -0.00045 0.00000 -0.00200 -0.00200 2.62461 R3 2.04645 0.00004 0.00000 -0.00013 -0.00013 2.04633 R4 2.59940 -0.00079 0.00000 -0.00505 -0.00505 2.59435 R5 2.63515 0.00054 0.00000 -0.00013 -0.00008 2.63507 R6 2.69502 -0.00030 0.00000 -0.00249 -0.00249 2.69253 R7 2.05746 -0.00011 0.00000 -0.00016 -0.00016 2.05729 R8 2.06823 -0.00035 0.00000 -0.00157 -0.00157 2.06665 R9 2.06752 -0.00046 0.00000 -0.00039 -0.00039 2.06713 R10 2.62893 -0.00001 0.00000 0.00128 0.00128 2.63020 R11 2.04608 -0.00034 0.00000 -0.00098 -0.00098 2.04510 R12 2.62857 -0.00010 0.00000 -0.00108 -0.00113 2.62744 R13 2.04810 -0.00001 0.00000 0.00001 0.00001 2.04811 R14 2.62956 0.00035 0.00000 0.00160 0.00155 2.63110 R15 2.04674 -0.00003 0.00000 -0.00014 -0.00014 2.04660 R16 2.04811 -0.00008 0.00000 -0.00009 -0.00009 2.04802 A1 2.09362 -0.00016 0.00000 -0.00065 -0.00056 2.09306 A2 2.07207 0.00011 0.00000 -0.00072 -0.00076 2.07130 A3 2.11748 0.00005 0.00000 0.00135 0.00131 2.11879 A4 2.05070 -0.00236 0.00000 -0.01001 -0.01066 2.04005 A5 2.09269 0.00022 0.00000 0.00160 0.00117 2.09386 A6 2.13739 0.00218 0.00000 0.01247 0.01183 2.14922 A7 2.03545 0.00249 0.00000 0.01147 0.01147 2.04692 A8 1.85247 -0.00020 0.00000 -0.00195 -0.00196 1.85052 A9 1.93304 0.00005 0.00000 0.00121 0.00121 1.93425 A10 1.95610 0.00021 0.00000 0.00050 0.00050 1.95660 A11 1.91315 0.00006 0.00000 0.00129 0.00129 1.91444 A12 1.89983 -0.00020 0.00000 -0.00299 -0.00299 1.89683 A13 1.90808 0.00007 0.00000 0.00178 0.00178 1.90986 A14 2.08936 -0.00024 0.00000 -0.00201 -0.00192 2.08744 A15 2.09749 0.00057 0.00000 0.00521 0.00517 2.10265 A16 2.09628 -0.00033 0.00000 -0.00319 -0.00323 2.09305 A17 2.10454 0.00006 0.00000 0.00154 0.00152 2.10605 A18 2.08398 -0.00008 0.00000 -0.00156 -0.00155 2.08242 A19 2.09462 0.00003 0.00000 0.00008 0.00008 2.09470 A20 2.08444 -0.00011 0.00000 -0.00075 -0.00083 2.08361 A21 2.09894 0.00005 0.00000 0.00049 0.00051 2.09945 A22 2.09980 0.00006 0.00000 0.00031 0.00033 2.10013 A23 2.10159 0.00024 0.00000 0.00062 0.00061 2.10219 A24 2.08589 -0.00021 0.00000 -0.00046 -0.00045 2.08544 A25 2.09570 -0.00003 0.00000 -0.00019 -0.00019 2.09551 D1 3.07782 0.00052 0.00000 0.03274 0.03236 3.11017 D2 0.00875 -0.00033 0.00000 -0.02901 -0.02898 -0.02023 D3 -0.05775 0.00051 0.00000 0.03547 0.03514 -0.02261 D4 -3.12681 -0.00034 0.00000 -0.02628 -0.02619 3.13018 D5 0.00495 0.00010 0.00000 0.01130 0.01121 0.01617 D6 3.14092 0.00008 0.00000 0.00602 0.00601 -3.13626 D7 3.14036 0.00011 0.00000 0.00849 0.00834 -3.13449 D8 -0.00686 0.00009 0.00000 0.00321 0.00314 -0.00373 D9 2.39347 0.00168 0.00000 0.00000 0.00000 2.39347 D10 -0.82264 0.00245 0.00000 0.06293 0.06294 -0.75970 D11 -0.01708 0.00033 0.00000 0.02927 0.02929 0.01222 D12 3.11367 0.00035 0.00000 0.03115 0.03125 -3.13827 D13 -3.08241 -0.00036 0.00000 -0.03466 -0.03504 -3.11745 D14 0.04834 -0.00034 0.00000 -0.03279 -0.03309 0.01525 D15 -3.00973 0.00018 0.00000 0.09953 0.09953 -2.91020 D16 -0.93441 0.00016 0.00000 0.10057 0.10057 -0.83384 D17 1.20160 0.00043 0.00000 0.10409 0.10409 1.30569 D18 0.01185 -0.00010 0.00000 -0.01189 -0.01194 -0.00009 D19 -3.14023 -0.00007 0.00000 -0.00484 -0.00483 3.13812 D20 -3.11890 -0.00013 0.00000 -0.01381 -0.01394 -3.13284 D21 0.01220 -0.00010 0.00000 -0.00677 -0.00683 0.00537 D22 0.00176 -0.00012 0.00000 -0.00582 -0.00577 -0.00401 D23 3.13728 0.00004 0.00000 0.00303 0.00307 3.14035 D24 -3.12928 -0.00016 0.00000 -0.01290 -0.01292 3.14098 D25 0.00624 0.00000 0.00000 -0.00405 -0.00408 0.00216 D26 -0.01020 0.00012 0.00000 0.00612 0.00615 -0.00405 D27 3.13705 0.00015 0.00000 0.01143 0.01138 -3.13475 D28 3.13747 -0.00004 0.00000 -0.00274 -0.00270 3.13477 D29 0.00154 -0.00002 0.00000 0.00258 0.00254 0.00408 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.206666 0.001800 NO RMS Displacement 0.054522 0.001200 NO Predicted change in Energy=-2.267761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185301 -0.746758 -0.390493 2 6 0 0.178622 -0.403938 0.910728 3 8 0 1.457801 -0.715213 1.300065 4 6 0 2.171258 0.267913 2.044755 5 6 0 -0.745769 0.212983 1.752936 6 6 0 -2.033311 0.469090 1.290473 7 6 0 -2.406016 0.116174 -0.001697 8 6 0 -1.475748 -0.495010 -0.838125 9 1 0 0.552323 -1.215277 -1.030029 10 1 0 -1.752510 -0.768971 -1.849508 11 1 0 -3.409890 0.317301 -0.354831 12 1 0 -2.749018 0.945863 1.950095 13 1 0 -0.471017 0.485417 2.763627 14 1 0 3.211315 -0.053768 2.048081 15 1 0 2.090736 1.249665 1.569680 16 1 0 1.821817 0.334528 3.079176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393966 0.000000 3 O 2.357703 1.372870 0.000000 4 C 3.537423 2.389142 1.424823 0.000000 5 C 2.414439 1.394419 2.433589 2.932102 0.000000 6 C 2.778322 2.408118 3.686532 4.276425 1.391843 7 C 2.413999 2.789873 4.161114 5.016216 2.417546 8 C 1.388886 2.409091 3.636764 4.711019 2.783472 9 H 1.082869 2.136460 2.549371 3.778240 3.386718 10 H 2.141345 3.388424 4.497643 5.624621 3.867216 11 H 3.395802 3.872886 5.243966 6.075333 3.398691 12 H 3.862119 3.387229 4.569358 4.967664 2.142193 13 H 3.398288 2.155509 2.702566 2.746944 1.082223 14 H 4.238382 3.257825 2.017883 1.088674 3.977032 15 H 3.606705 2.612431 2.081836 1.093625 3.025567 16 H 4.151663 2.819147 2.097546 1.093879 2.892436 6 7 8 9 10 6 C 0.000000 7 C 1.390382 0.000000 8 C 2.402351 1.392321 0.000000 9 H 3.861000 3.403234 2.160714 0.000000 10 H 3.386905 2.150572 1.083765 2.486562 0.000000 11 H 2.150590 1.083014 2.152749 4.301607 2.482127 12 H 1.083813 2.148377 3.386960 4.944746 4.286101 13 H 2.147373 3.395229 3.865661 4.281520 4.949417 14 H 5.324796 5.982047 5.522087 4.230142 6.351557 15 H 4.206544 4.896407 4.643406 3.898863 5.525963 16 H 4.252008 5.235840 5.187226 4.571550 6.187523 11 12 13 14 15 11 H 0.000000 12 H 2.478815 0.000000 13 H 4.288359 2.462343 0.000000 14 H 7.053513 6.044372 3.789762 0.000000 15 H 5.901689 4.864178 2.927826 1.784238 0.000000 16 H 6.258071 4.747745 2.319359 1.773312 1.785601 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9726444 1.5565283 1.2251581 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7323995598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.11D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.001230 -0.013566 0.000653 Rot= 0.999996 0.002469 0.000638 0.001440 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874026373 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000970526 -0.002124696 0.000654727 2 6 0.000907156 0.002458223 -0.000305181 3 8 0.000477476 0.000450236 -0.002307957 4 6 -0.000580938 -0.000940540 0.001842531 5 6 0.000188779 0.000053528 0.000005163 6 6 -0.000062809 0.000049991 -0.000125288 7 6 -0.000108328 0.000051675 0.000120667 8 6 0.000152209 -0.000065305 -0.000054188 9 1 -0.000021103 0.000019948 -0.000039214 10 1 0.000011905 0.000017278 -0.000005365 11 1 0.000006149 0.000012802 0.000009082 12 1 0.000006941 -0.000026347 0.000024957 13 1 0.000208992 -0.000060170 0.000128526 14 1 0.000115029 0.000106364 -0.000005531 15 1 0.000011402 0.000037039 0.000056986 16 1 -0.000342336 -0.000040024 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458223 RMS 0.000700516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003354540 RMS 0.000550552 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 17 out of 43 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= -2.02D-04 DEPred=-2.27D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 8.0709D-01 6.3172D-01 Trust test= 8.91D-01 RLast= 2.11D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.01811 0.02009 0.02133 0.02204 Eigenvalues --- 0.02251 0.02266 0.02297 0.02657 0.02885 Eigenvalues --- 0.09633 0.10306 0.12233 0.12568 0.13032 Eigenvalues --- 0.15394 0.15919 0.15976 0.17874 0.18263 Eigenvalues --- 0.19649 0.21294 0.21836 0.23545 0.25484 Eigenvalues --- 0.30929 0.33657 0.34034 0.34666 0.35378 Eigenvalues --- 0.35537 0.35662 0.35879 0.35925 0.36009 Eigenvalues --- 0.40195 0.42647 0.46128 0.48315 0.48741 Eigenvalues --- 0.518051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.52472844D-06 EMin= 3.06015479D-03 Quartic linear search produced a step of -0.06796. Iteration 1 RMS(Cart)= 0.00642161 RMS(Int)= 0.00003924 Iteration 2 RMS(Cart)= 0.00003933 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001062 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 0.00014 -0.00009 0.00016 0.00006 2.63428 R2 2.62461 -0.00007 0.00014 -0.00021 -0.00008 2.62454 R3 2.04633 0.00000 0.00001 0.00003 0.00004 2.04636 R4 2.59435 -0.00034 0.00034 -0.00088 -0.00054 2.59381 R5 2.63507 -0.00020 0.00001 -0.00012 -0.00012 2.63495 R6 2.69253 0.00003 0.00017 0.00030 0.00047 2.69299 R7 2.05729 0.00008 0.00001 0.00009 0.00010 2.05739 R8 2.06665 0.00001 0.00011 -0.00007 0.00004 2.06669 R9 2.06713 0.00011 0.00003 0.00010 0.00013 2.06726 R10 2.63020 0.00007 -0.00009 0.00015 0.00006 2.63026 R11 2.04510 0.00016 0.00007 0.00027 0.00034 2.04544 R12 2.62744 -0.00001 0.00008 -0.00013 -0.00005 2.62739 R13 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R14 2.63110 0.00017 -0.00011 0.00045 0.00034 2.63145 R15 2.04660 -0.00001 0.00001 -0.00002 -0.00001 2.04659 R16 2.04802 0.00000 0.00001 -0.00003 -0.00003 2.04799 A1 2.09306 -0.00007 0.00004 -0.00043 -0.00040 2.09266 A2 2.07130 0.00007 0.00005 0.00057 0.00063 2.07193 A3 2.11879 0.00000 -0.00009 -0.00013 -0.00022 2.11857 A4 2.04005 0.00067 0.00072 0.00157 0.00234 2.04238 A5 2.09386 0.00010 -0.00008 0.00030 0.00025 2.09411 A6 2.14922 -0.00077 -0.00080 -0.00181 -0.00257 2.14665 A7 2.04692 -0.00060 -0.00078 -0.00083 -0.00161 2.04531 A8 1.85052 0.00031 0.00013 0.00162 0.00175 1.85227 A9 1.93425 0.00008 -0.00008 0.00028 0.00019 1.93444 A10 1.95660 -0.00046 -0.00003 -0.00225 -0.00228 1.95432 A11 1.91444 -0.00007 -0.00009 -0.00014 -0.00022 1.91422 A12 1.89683 0.00019 0.00020 0.00135 0.00155 1.89838 A13 1.90986 -0.00003 -0.00012 -0.00074 -0.00086 1.90900 A14 2.08744 0.00000 0.00013 0.00004 0.00017 2.08761 A15 2.10265 -0.00019 -0.00035 -0.00084 -0.00119 2.10147 A16 2.09305 0.00019 0.00022 0.00079 0.00102 2.09407 A17 2.10605 -0.00002 -0.00010 -0.00018 -0.00028 2.10577 A18 2.08242 -0.00001 0.00011 -0.00009 0.00002 2.08244 A19 2.09470 0.00003 -0.00001 0.00027 0.00026 2.09496 A20 2.08361 0.00000 0.00006 -0.00001 0.00005 2.08365 A21 2.09945 0.00000 -0.00003 0.00006 0.00002 2.09947 A22 2.10013 0.00001 -0.00002 -0.00004 -0.00007 2.10006 A23 2.10219 0.00000 -0.00004 0.00026 0.00022 2.10241 A24 2.08544 -0.00001 0.00003 -0.00025 -0.00022 2.08521 A25 2.09551 0.00001 0.00001 -0.00002 0.00000 2.09550 D1 3.11017 -0.00049 -0.00220 0.00341 0.00124 3.11141 D2 -0.02023 0.00046 0.00197 -0.00224 -0.00027 -0.02050 D3 -0.02261 -0.00057 -0.00239 0.00279 0.00042 -0.02218 D4 3.13018 0.00038 0.00178 -0.00287 -0.00109 3.12909 D5 0.01617 -0.00019 -0.00076 0.00071 -0.00005 0.01612 D6 -3.13626 -0.00013 -0.00041 -0.00007 -0.00048 -3.13674 D7 -3.13449 -0.00010 -0.00057 0.00136 0.00080 -3.13369 D8 -0.00373 -0.00005 -0.00021 0.00058 0.00037 -0.00336 D9 2.39347 0.00335 0.00000 0.00000 0.00000 2.39347 D10 -0.75970 0.00238 -0.00428 0.00586 0.00159 -0.75811 D11 0.01222 -0.00046 -0.00199 0.00242 0.00043 0.01265 D12 -3.13827 -0.00042 -0.00212 0.00163 -0.00050 -3.13876 D13 -3.11745 0.00054 0.00238 -0.00362 -0.00121 -3.11866 D14 0.01525 0.00058 0.00225 -0.00441 -0.00214 0.01311 D15 -2.91020 -0.00006 -0.00676 -0.00629 -0.01306 -2.92326 D16 -0.83384 0.00009 -0.00683 -0.00534 -0.01218 -0.84601 D17 1.30569 -0.00022 -0.00707 -0.00769 -0.01477 1.29092 D18 -0.00009 0.00019 0.00081 -0.00109 -0.00027 -0.00036 D19 3.13812 0.00011 0.00033 -0.00124 -0.00091 3.13721 D20 -3.13284 0.00015 0.00095 -0.00029 0.00067 -3.13218 D21 0.00537 0.00006 0.00046 -0.00045 0.00002 0.00539 D22 -0.00401 0.00009 0.00039 -0.00043 -0.00005 -0.00406 D23 3.14035 -0.00003 -0.00021 0.00034 0.00013 3.14047 D24 3.14098 0.00017 0.00088 -0.00028 0.00060 3.14159 D25 0.00216 0.00005 0.00028 0.00050 0.00078 0.00293 D26 -0.00405 -0.00009 -0.00042 0.00062 0.00020 -0.00385 D27 -3.13475 -0.00014 -0.00077 0.00141 0.00064 -3.13411 D28 3.13477 0.00003 0.00018 -0.00015 0.00003 3.13480 D29 0.00408 -0.00002 -0.00017 0.00064 0.00047 0.00454 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.029468 0.001800 NO RMS Displacement 0.006423 0.001200 NO Predicted change in Energy=-5.374753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185418 -0.747676 -0.392535 2 6 0 0.180038 -0.406174 0.908638 3 8 0 1.459049 -0.715902 1.298749 4 6 0 2.168970 0.269388 2.044431 5 6 0 -0.742740 0.210888 1.752406 6 6 0 -2.030812 0.468251 1.292024 7 6 0 -2.405259 0.116559 0.000052 8 6 0 -1.476249 -0.494535 -0.838141 9 1 0 0.551056 -1.215449 -1.033972 10 1 0 -1.754248 -0.766991 -1.849576 11 1 0 -3.409395 0.318626 -0.351778 12 1 0 -2.745438 0.944380 1.953280 13 1 0 -0.465467 0.481358 2.763129 14 1 0 3.208088 -0.055039 2.061771 15 1 0 2.096896 1.248549 1.562656 16 1 0 1.806224 0.343767 3.073799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393999 0.000000 3 O 2.359178 1.372584 0.000000 4 C 3.537847 2.387940 1.425071 0.000000 5 C 2.414585 1.394356 2.431588 2.926902 0.000000 6 C 2.778794 2.408208 3.685294 4.271280 1.391875 7 C 2.414274 2.789721 4.160828 5.012625 2.417357 8 C 1.388845 2.408804 3.637483 4.709610 2.783270 9 H 1.082889 2.136894 2.552564 3.781395 3.387071 10 H 2.141161 3.388127 4.498871 5.623968 3.866998 11 H 3.395981 3.872727 5.243685 6.071440 3.398565 12 H 3.862590 3.387283 4.567566 4.961384 2.142233 13 H 3.398112 2.154884 2.698444 2.738926 1.082403 14 H 4.244909 3.259156 2.019426 1.088725 3.971835 15 H 3.607859 2.615376 2.082202 1.093645 3.029237 16 H 4.144075 2.809771 2.096243 1.093945 2.874187 6 7 8 9 10 6 C 0.000000 7 C 1.390356 0.000000 8 C 2.402520 1.392503 0.000000 9 H 3.861495 3.403418 2.160563 0.000000 10 H 3.387029 2.150721 1.083751 2.486112 0.000000 11 H 2.150572 1.083006 2.152866 4.301622 2.482232 12 H 1.083812 2.148513 3.387233 4.945241 4.286369 13 H 2.148168 3.395654 3.865643 4.281407 4.949382 14 H 5.320942 5.982458 5.526814 4.241462 6.358483 15 H 4.209523 4.898218 4.644302 3.899152 5.526033 16 H 4.232383 5.218825 5.175003 4.569506 6.176599 11 12 13 14 15 11 H 0.000000 12 H 2.479051 0.000000 13 H 4.289037 2.463436 0.000000 14 H 7.053788 6.037805 3.778178 0.000000 15 H 5.903308 4.867577 2.931794 1.784155 0.000000 16 H 6.240023 4.725878 2.296960 1.774394 1.785126 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9694496 1.5580164 1.2260074 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7776874683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.11D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000558 -0.000107 -0.000639 Rot= 1.000000 -0.000185 -0.000150 -0.000090 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874031200 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000799686 -0.002122868 0.000731993 2 6 0.000744180 0.002752524 -0.000144239 3 8 0.000965937 0.000370841 -0.002530059 4 6 -0.000857950 -0.000973221 0.002003786 5 6 -0.000027318 -0.000001185 0.000010436 6 6 0.000007708 -0.000013135 -0.000017058 7 6 -0.000025635 0.000002600 0.000009858 8 6 0.000023370 0.000009517 0.000008225 9 1 -0.000010636 0.000002998 -0.000000302 10 1 -0.000012458 0.000005057 -0.000004686 11 1 0.000004532 0.000011227 0.000002552 12 1 -0.000003630 -0.000001691 -0.000001119 13 1 0.000007967 -0.000027684 -0.000023230 14 1 -0.000026503 -0.000033121 -0.000026401 15 1 -0.000017850 0.000016012 -0.000024228 16 1 0.000027972 0.000002129 0.000004472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752524 RMS 0.000750169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003304018 RMS 0.000514117 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 17 out of 43 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= -4.83D-06 DEPred=-5.37D-06 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.0624D+00 7.2452D-02 Trust test= 8.98D-01 RLast= 2.42D-02 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00320 0.01811 0.02007 0.02164 0.02203 Eigenvalues --- 0.02252 0.02291 0.02320 0.02658 0.02885 Eigenvalues --- 0.09630 0.10278 0.12204 0.12572 0.13033 Eigenvalues --- 0.15305 0.15916 0.15972 0.17862 0.18949 Eigenvalues --- 0.19541 0.21447 0.21851 0.23579 0.25844 Eigenvalues --- 0.31224 0.32938 0.34046 0.34676 0.35381 Eigenvalues --- 0.35537 0.35699 0.35876 0.35934 0.36030 Eigenvalues --- 0.40167 0.42640 0.46120 0.48287 0.48698 Eigenvalues --- 0.520171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.56914555D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90647 0.09353 Iteration 1 RMS(Cart)= 0.00088306 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63428 0.00005 -0.00001 0.00012 0.00012 2.63439 R2 2.62454 -0.00001 0.00001 -0.00005 -0.00004 2.62449 R3 2.04636 -0.00001 0.00000 -0.00002 -0.00002 2.04634 R4 2.59381 0.00005 0.00005 0.00004 0.00009 2.59390 R5 2.63495 0.00000 0.00001 -0.00003 -0.00002 2.63493 R6 2.69299 -0.00008 -0.00004 -0.00017 -0.00021 2.69278 R7 2.05739 -0.00002 -0.00001 -0.00002 -0.00003 2.05736 R8 2.06669 0.00003 0.00000 0.00009 0.00009 2.06677 R9 2.06726 0.00000 -0.00001 0.00005 0.00004 2.06729 R10 2.63026 0.00002 -0.00001 0.00005 0.00005 2.63031 R11 2.04544 -0.00003 -0.00003 -0.00002 -0.00006 2.04539 R12 2.62739 -0.00002 0.00000 -0.00005 -0.00005 2.62735 R13 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R14 2.63145 -0.00001 -0.00003 0.00003 0.00000 2.63145 R15 2.04659 0.00000 0.00000 -0.00001 -0.00001 2.04658 R16 2.04799 0.00001 0.00000 0.00002 0.00003 2.04802 A1 2.09266 0.00003 0.00004 0.00004 0.00008 2.09274 A2 2.07193 -0.00001 -0.00006 0.00004 -0.00002 2.07191 A3 2.11857 -0.00002 0.00002 -0.00008 -0.00006 2.11851 A4 2.04238 -0.00001 -0.00022 0.00026 0.00004 2.04242 A5 2.09411 -0.00005 -0.00002 -0.00011 -0.00013 2.09398 A6 2.14665 0.00005 0.00024 -0.00015 0.00009 2.14674 A7 2.04531 0.00003 0.00015 -0.00012 0.00003 2.04534 A8 1.85227 -0.00007 -0.00016 -0.00014 -0.00031 1.85196 A9 1.93444 -0.00003 -0.00002 -0.00008 -0.00010 1.93434 A10 1.95432 0.00006 0.00021 0.00003 0.00025 1.95457 A11 1.91422 0.00003 0.00002 0.00008 0.00011 1.91432 A12 1.89838 0.00001 -0.00015 0.00018 0.00003 1.89841 A13 1.90900 0.00000 0.00008 -0.00006 0.00002 1.90902 A14 2.08761 0.00002 -0.00002 0.00006 0.00004 2.08765 A15 2.10147 -0.00002 0.00011 -0.00028 -0.00017 2.10130 A16 2.09407 0.00001 -0.00009 0.00022 0.00013 2.09419 A17 2.10577 0.00002 0.00003 0.00003 0.00006 2.10583 A18 2.08244 0.00000 0.00000 0.00001 0.00001 2.08245 A19 2.09496 -0.00002 -0.00002 -0.00004 -0.00006 2.09490 A20 2.08365 -0.00001 0.00000 -0.00005 -0.00006 2.08360 A21 2.09947 0.00001 0.00000 0.00005 0.00005 2.09952 A22 2.10006 0.00001 0.00001 0.00000 0.00001 2.10007 A23 2.10241 0.00001 -0.00002 0.00004 0.00001 2.10243 A24 2.08521 0.00000 0.00002 0.00001 0.00003 2.08524 A25 2.09550 -0.00001 0.00000 -0.00004 -0.00004 2.09546 D1 3.11141 -0.00052 -0.00012 -0.00029 -0.00041 3.11101 D2 -0.02050 0.00048 0.00003 0.00019 0.00021 -0.02029 D3 -0.02218 -0.00059 -0.00004 -0.00016 -0.00020 -0.02238 D4 3.12909 0.00042 0.00010 0.00032 0.00042 3.12951 D5 0.01612 -0.00019 0.00000 -0.00008 -0.00008 0.01604 D6 -3.13674 -0.00013 0.00004 0.00009 0.00014 -3.13660 D7 -3.13369 -0.00012 -0.00007 -0.00022 -0.00029 -3.13398 D8 -0.00336 -0.00006 -0.00003 -0.00005 -0.00008 -0.00344 D9 2.39347 0.00330 0.00000 0.00000 0.00000 2.39348 D10 -0.75811 0.00227 -0.00015 -0.00049 -0.00064 -0.75875 D11 0.01265 -0.00049 -0.00004 -0.00020 -0.00024 0.01241 D12 -3.13876 -0.00043 0.00005 -0.00047 -0.00042 -3.13918 D13 -3.11866 0.00058 0.00011 0.00031 0.00042 -3.11824 D14 0.01311 0.00063 0.00020 0.00004 0.00024 0.01335 D15 -2.92326 0.00002 0.00122 0.00129 0.00251 -2.92074 D16 -0.84601 -0.00001 0.00114 0.00126 0.00240 -0.84361 D17 1.29092 0.00002 0.00138 0.00115 0.00253 1.29345 D18 -0.00036 0.00020 0.00003 0.00010 0.00013 -0.00023 D19 3.13721 0.00013 0.00009 -0.00007 0.00002 3.13723 D20 -3.13218 0.00014 -0.00006 0.00038 0.00031 -3.13186 D21 0.00539 0.00008 0.00000 0.00021 0.00020 0.00560 D22 -0.00406 0.00010 0.00000 0.00000 0.00000 -0.00405 D23 3.14047 -0.00003 -0.00001 0.00004 0.00003 3.14051 D24 3.14159 0.00016 -0.00006 0.00017 0.00011 -3.14148 D25 0.00293 0.00004 -0.00007 0.00021 0.00014 0.00307 D26 -0.00385 -0.00010 -0.00002 -0.00001 -0.00003 -0.00388 D27 -3.13411 -0.00016 -0.00006 -0.00018 -0.00024 -3.13436 D28 3.13480 0.00003 0.00000 -0.00005 -0.00006 3.13475 D29 0.00454 -0.00003 -0.00004 -0.00023 -0.00027 0.00427 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003700 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-1.205905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185406 -0.747606 -0.392376 2 6 0 0.180052 -0.405819 0.908788 3 8 0 1.458927 -0.715929 1.299209 4 6 0 2.169101 0.269227 2.044615 5 6 0 -0.742921 0.211206 1.752350 6 6 0 -2.030962 0.468484 1.291757 7 6 0 -2.405303 0.116629 -0.000175 8 6 0 -1.476175 -0.494578 -0.838154 9 1 0 0.551018 -1.215710 -1.033612 10 1 0 -1.754151 -0.767381 -1.849516 11 1 0 -3.409385 0.318654 -0.352167 12 1 0 -2.745719 0.944607 1.952880 13 1 0 -0.465750 0.481511 2.763113 14 1 0 3.208437 -0.054548 2.059813 15 1 0 2.095410 1.248744 1.563706 16 1 0 1.808120 0.342508 3.074703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394061 0.000000 3 O 2.359299 1.372631 0.000000 4 C 3.537877 2.387908 1.424960 0.000000 5 C 2.414539 1.394345 2.431676 2.927227 0.000000 6 C 2.778716 2.408248 3.685405 4.271654 1.391900 7 C 2.414264 2.789844 4.160988 5.012945 2.417396 8 C 1.388822 2.408895 3.637600 4.709755 2.783255 9 H 1.082877 2.136926 2.552671 3.781363 3.387027 10 H 2.141170 3.388231 4.498998 5.624119 3.866996 11 H 3.395964 3.872846 5.243841 6.071780 3.398613 12 H 3.862514 3.387317 4.567680 4.961855 2.142262 13 H 3.398005 2.154748 2.698380 2.739296 1.082373 14 H 4.244023 3.258737 2.019092 1.088707 3.972203 15 H 3.607464 2.614402 2.082069 1.093690 3.027903 16 H 4.145254 2.811011 2.096331 1.093964 2.876398 6 7 8 9 10 6 C 0.000000 7 C 1.390332 0.000000 8 C 2.402457 1.392502 0.000000 9 H 3.861408 3.403374 2.160497 0.000000 10 H 3.386973 2.150706 1.083765 2.486061 0.000000 11 H 2.150579 1.083002 2.152866 4.301562 2.482202 12 H 1.083814 2.148454 3.387162 4.945156 4.286295 13 H 2.148243 3.395699 3.865596 4.281296 4.949350 14 H 5.321163 5.982218 5.526068 4.240218 6.357536 15 H 4.208291 4.897329 4.643740 3.899326 5.525755 16 H 4.234774 5.220999 5.176655 4.570185 6.178152 11 12 13 14 15 11 H 0.000000 12 H 2.479015 0.000000 13 H 4.289113 2.463574 0.000000 14 H 7.053546 6.038354 3.779106 0.000000 15 H 5.902407 4.866260 2.930318 1.784243 0.000000 16 H 6.242304 4.728473 2.299324 1.774414 1.785192 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9699665 1.5578502 1.2259239 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7740571934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.11D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000062 -0.000009 0.000108 Rot= 1.000000 0.000036 0.000032 0.000027 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) = -346.874031317 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000758063 -0.002118206 0.000764484 2 6 0.000704178 0.002669212 -0.000176567 3 8 0.000856242 0.000356958 -0.002580730 4 6 -0.000819027 -0.000914810 0.001985550 5 6 -0.000006648 -0.000000979 -0.000002925 6 6 0.000008667 -0.000001615 0.000008425 7 6 -0.000007287 0.000006499 0.000003869 8 6 0.000007630 0.000003660 -0.000003502 9 1 -0.000000702 0.000004675 -0.000006964 10 1 -0.000002707 0.000010700 0.000000436 11 1 0.000000814 0.000008807 0.000006499 12 1 0.000001445 -0.000001034 0.000003665 13 1 0.000005521 -0.000008262 0.000002173 14 1 0.000001611 -0.000003558 -0.000002402 15 1 0.000003547 -0.000003775 0.000003081 16 1 0.000004779 -0.000008270 -0.000005093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669212 RMS 0.000739784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003298654 RMS 0.000512820 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 17 out of 43 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= -1.17D-07 DEPred=-1.21D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 4.53D-03 DXMaxT set to 6.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00322 0.01804 0.01998 0.02160 0.02203 Eigenvalues --- 0.02252 0.02287 0.02371 0.02656 0.02882 Eigenvalues --- 0.09629 0.10268 0.12216 0.12592 0.13030 Eigenvalues --- 0.15207 0.15917 0.15971 0.17849 0.19060 Eigenvalues --- 0.19518 0.21262 0.21829 0.23487 0.25577 Eigenvalues --- 0.31910 0.33123 0.33997 0.34655 0.35395 Eigenvalues --- 0.35540 0.35729 0.35871 0.35952 0.36203 Eigenvalues --- 0.40253 0.42643 0.46187 0.48270 0.48864 Eigenvalues --- 0.521241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.83198695D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94710 0.04832 0.00457 Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63439 0.00000 -0.00001 0.00001 0.00000 2.63440 R2 2.62449 -0.00001 0.00000 -0.00002 -0.00002 2.62448 R3 2.04634 0.00000 0.00000 0.00001 0.00001 2.04635 R4 2.59390 -0.00001 0.00000 -0.00002 -0.00002 2.59387 R5 2.63493 0.00000 0.00000 -0.00001 -0.00001 2.63492 R6 2.69278 0.00001 0.00001 0.00000 0.00001 2.69280 R7 2.05736 0.00000 0.00000 0.00000 0.00000 2.05735 R8 2.06677 0.00000 0.00000 0.00001 0.00000 2.06678 R9 2.06729 0.00000 0.00000 -0.00001 -0.00001 2.06728 R10 2.63031 -0.00001 0.00000 -0.00001 -0.00001 2.63030 R11 2.04539 0.00000 0.00000 0.00000 0.00000 2.04539 R12 2.62735 0.00000 0.00000 0.00000 0.00000 2.62735 R13 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R14 2.63145 0.00000 0.00000 0.00001 0.00001 2.63146 R15 2.04658 0.00000 0.00000 -0.00001 -0.00001 2.04657 R16 2.04802 0.00000 0.00000 0.00000 0.00000 2.04801 A1 2.09274 0.00001 0.00000 0.00000 0.00000 2.09274 A2 2.07191 0.00000 0.00000 0.00000 0.00000 2.07190 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.04242 0.00000 -0.00001 -0.00001 -0.00002 2.04240 A5 2.09398 -0.00001 0.00001 0.00000 0.00001 2.09398 A6 2.14674 0.00000 0.00001 0.00000 0.00001 2.14675 A7 2.04534 0.00001 0.00001 0.00003 0.00004 2.04538 A8 1.85196 0.00001 0.00001 0.00001 0.00002 1.85199 A9 1.93434 0.00000 0.00000 0.00000 0.00001 1.93435 A10 1.95457 0.00000 0.00000 0.00001 0.00001 1.95458 A11 1.91432 0.00000 0.00000 -0.00001 -0.00002 1.91431 A12 1.89841 0.00000 -0.00001 0.00000 -0.00001 1.89841 A13 1.90902 0.00000 0.00000 -0.00002 -0.00001 1.90900 A14 2.08765 0.00001 0.00000 0.00000 -0.00001 2.08764 A15 2.10130 -0.00001 0.00001 -0.00003 -0.00002 2.10128 A16 2.09419 0.00000 -0.00001 0.00003 0.00002 2.09422 A17 2.10583 0.00000 0.00000 0.00001 0.00000 2.10583 A18 2.08245 0.00000 0.00000 0.00001 0.00001 2.08246 A19 2.09490 0.00000 0.00000 -0.00002 -0.00002 2.09488 A20 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A21 2.09952 0.00000 0.00000 -0.00001 -0.00001 2.09950 A22 2.10007 0.00000 0.00000 0.00001 0.00001 2.10008 A23 2.10243 0.00000 0.00000 0.00000 -0.00001 2.10242 A24 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A25 2.09546 0.00000 0.00000 0.00000 0.00001 2.09547 D1 3.11101 -0.00051 0.00002 0.00004 0.00006 3.11107 D2 -0.02029 0.00048 -0.00001 0.00004 0.00003 -0.02025 D3 -0.02238 -0.00058 0.00001 0.00002 0.00003 -0.02235 D4 3.12951 0.00040 -0.00002 0.00002 0.00000 3.12951 D5 0.01604 -0.00019 0.00000 -0.00001 -0.00001 0.01603 D6 -3.13660 -0.00013 0.00000 -0.00002 -0.00002 -3.13663 D7 -3.13398 -0.00011 0.00001 0.00001 0.00002 -3.13396 D8 -0.00344 -0.00006 0.00000 0.00000 0.00001 -0.00343 D9 2.39348 0.00330 0.00000 0.00000 0.00000 2.39348 D10 -0.75875 0.00228 0.00003 0.00000 0.00003 -0.75873 D11 0.01241 -0.00048 0.00001 -0.00004 -0.00003 0.01238 D12 -3.13918 -0.00042 0.00002 -0.00004 -0.00001 -3.13920 D13 -3.11824 0.00057 -0.00002 -0.00004 -0.00006 -3.11830 D14 0.01335 0.00062 0.00000 -0.00004 -0.00004 0.01331 D15 -2.92074 0.00000 -0.00007 0.00000 -0.00007 -2.92081 D16 -0.84361 0.00000 -0.00007 0.00000 -0.00007 -0.84368 D17 1.29345 0.00000 -0.00007 -0.00001 -0.00008 1.29338 D18 -0.00023 0.00019 -0.00001 0.00001 0.00001 -0.00022 D19 3.13723 0.00013 0.00000 0.00003 0.00004 3.13727 D20 -3.13186 0.00014 -0.00002 0.00001 -0.00001 -3.13187 D21 0.00560 0.00007 -0.00001 0.00003 0.00002 0.00562 D22 -0.00405 0.00009 0.00000 0.00002 0.00002 -0.00404 D23 3.14051 -0.00003 0.00000 0.00004 0.00004 3.14054 D24 -3.14148 0.00016 -0.00001 0.00000 -0.00001 -3.14150 D25 0.00307 0.00003 -0.00001 0.00002 0.00001 0.00308 D26 -0.00388 -0.00010 0.00000 -0.00002 -0.00002 -0.00389 D27 -3.13436 -0.00016 0.00001 -0.00001 0.00000 -3.13436 D28 3.13475 0.00003 0.00000 -0.00004 -0.00004 3.13471 D29 0.00427 -0.00003 0.00001 -0.00004 -0.00002 0.00425 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-2.792514D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3888 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3726 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3943 -DE/DX = 0.0 ! ! R6 R(3,4) 1.425 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0937 -DE/DX = 0.0 ! ! R9 R(4,16) 1.094 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3919 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0824 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3903 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3925 -DE/DX = 0.0 ! ! R15 R(7,11) 1.083 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.905 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.7116 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.0222 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.976 -DE/DX = 0.0 ! ! A6 A(3,2,5) 122.999 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1895 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1098 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.8295 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.9885 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.6826 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.7711 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.3787 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6135 -DE/DX = 0.0 ! ! A15 A(2,5,13) 120.3955 -DE/DX = 0.0 ! ! A16 A(6,5,13) 119.9885 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.655 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.3157 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0289 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.3813 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.2935 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.325 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.4602 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.4757 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.061 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.2477 -DE/DX = -0.0005 ! ! D2 D(8,1,2,5) -1.1623 -DE/DX = 0.0005 ! ! D3 D(9,1,2,3) -1.2823 -DE/DX = -0.0006 ! ! D4 D(9,1,2,5) 179.3077 -DE/DX = 0.0004 ! ! D5 D(2,1,8,7) 0.919 -DE/DX = -0.0002 ! ! D6 D(2,1,8,10) -179.7142 -DE/DX = -0.0001 ! ! D7 D(9,1,8,7) -179.5639 -DE/DX = -0.0001 ! ! D8 D(9,1,8,10) -0.197 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 137.136 -DE/DX = 0.0033 ! ! D10 D(5,2,3,4) -43.4734 -DE/DX = 0.0023 ! ! D11 D(1,2,5,6) 0.7111 -DE/DX = -0.0005 ! ! D12 D(1,2,5,13) -179.862 -DE/DX = -0.0004 ! ! D13 D(3,2,5,6) -178.6622 -DE/DX = 0.0006 ! ! D14 D(3,2,5,13) 0.7647 -DE/DX = 0.0006 ! ! D15 D(2,3,4,14) -167.3463 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -48.3356 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 74.1093 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.0133 -DE/DX = 0.0002 ! ! D19 D(2,5,6,12) 179.7499 -DE/DX = 0.0001 ! ! D20 D(13,5,6,7) -179.4426 -DE/DX = 0.0001 ! ! D21 D(13,5,6,12) 0.3206 -DE/DX = 0.0001 ! ! D22 D(5,6,7,8) -0.2322 -DE/DX = 0.0001 ! ! D23 D(5,6,7,11) 179.9377 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.9937 -DE/DX = 0.0002 ! ! D25 D(12,6,7,11) 0.1762 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.2222 -DE/DX = -0.0001 ! ! D27 D(6,7,8,10) -179.5853 -DE/DX = -0.0002 ! ! D28 D(11,7,8,1) 179.6079 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.2447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03811774 RMS(Int)= 0.01146178 Iteration 2 RMS(Cart)= 0.00107698 RMS(Int)= 0.01143270 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.01143270 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01143270 Iteration 1 RMS(Cart)= 0.01555056 RMS(Int)= 0.00467558 Iteration 2 RMS(Cart)= 0.00635526 RMS(Int)= 0.00520946 Iteration 3 RMS(Cart)= 0.00259652 RMS(Int)= 0.00568683 Iteration 4 RMS(Cart)= 0.00106101 RMS(Int)= 0.00591394 Iteration 5 RMS(Cart)= 0.00043361 RMS(Int)= 0.00601137 Iteration 6 RMS(Cart)= 0.00017722 RMS(Int)= 0.00605191 Iteration 7 RMS(Cart)= 0.00007243 RMS(Int)= 0.00606860 Iteration 8 RMS(Cart)= 0.00002960 RMS(Int)= 0.00607544 Iteration 9 RMS(Cart)= 0.00001210 RMS(Int)= 0.00607824 Iteration 10 RMS(Cart)= 0.00000495 RMS(Int)= 0.00607938 Iteration 11 RMS(Cart)= 0.00000202 RMS(Int)= 0.00607985 Iteration 12 RMS(Cart)= 0.00000083 RMS(Int)= 0.00608004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194048 -0.748979 -0.419119 2 6 0 0.204179 -0.359045 0.859009 3 8 0 1.487181 -0.670337 1.234647 4 6 0 2.160250 0.256472 2.082945 5 6 0 -0.709481 0.256858 1.713805 6 6 0 -2.011544 0.487995 1.279390 7 6 0 -2.413018 0.101872 0.005670 8 6 0 -1.498434 -0.522053 -0.838593 9 1 0 0.529613 -1.230895 -1.064665 10 1 0 -1.799263 -0.827644 -1.833976 11 1 0 -3.428238 0.282418 -0.325526 12 1 0 -2.716595 0.968262 1.947901 13 1 0 -0.413100 0.548833 2.713059 14 1 0 3.208343 -0.038247 2.080522 15 1 0 2.063515 1.276482 1.699283 16 1 0 1.785932 0.218007 3.110584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394361 0.000000 3 O 2.359588 1.372625 0.000000 4 C 3.579661 2.388115 1.425345 0.000000 5 C 2.413865 1.394556 2.431996 2.893375 0.000000 6 C 2.778188 2.409071 3.685757 4.254781 1.391944 7 C 2.414171 2.791120 4.161519 5.025311 2.417391 8 C 1.388840 2.409837 3.637885 4.746309 2.782783 9 H 1.082893 2.136949 2.553037 3.844306 3.386541 10 H 2.141197 3.389031 4.499100 5.674092 3.866589 11 H 3.395957 3.874152 5.244352 6.085442 3.398700 12 H 3.861987 3.387971 4.567873 4.930365 2.142289 13 H 3.397475 2.154711 2.698731 2.665455 1.082405 14 H 4.281310 3.258836 2.019268 1.088745 3.946000 15 H 3.699555 2.614984 2.082823 1.094063 2.954548 16 H 4.161031 2.811498 2.097033 1.094365 2.859997 6 7 8 9 10 6 C 0.000000 7 C 1.390192 0.000000 8 C 2.401942 1.392310 0.000000 9 H 3.860914 3.403081 2.160218 0.000000 10 H 3.386593 2.150579 1.083823 2.485581 0.000000 11 H 2.150591 1.083033 2.152802 4.301282 2.482180 12 H 1.083818 2.148267 3.386665 4.944665 4.285950 13 H 2.148052 3.395497 3.865097 4.281044 4.948905 14 H 5.307162 5.993692 5.559591 4.300024 6.404886 15 H 4.171825 4.928223 4.728955 4.034749 5.642013 16 H 4.224569 5.223519 5.189483 4.594601 6.196424 11 12 13 14 15 11 H 0.000000 12 H 2.478970 0.000000 13 H 4.288943 2.463224 0.000000 14 H 7.066548 6.011284 3.722851 0.000000 15 H 5.936949 4.796484 2.773236 1.784513 0.000000 16 H 6.244883 4.710356 2.259029 1.774809 1.785831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0060076 1.5585495 1.2182783 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7638268695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.03D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.004405 0.018483 -0.030826 Rot= 0.999997 0.000826 -0.001971 -0.001519 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874761749 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000220118 -0.000951741 -0.000068178 2 6 -0.000572184 -0.002409326 0.002572601 3 8 0.000414124 0.003175492 -0.003479380 4 6 -0.000550225 -0.001280801 0.001436547 5 6 0.000431810 0.001577142 -0.000162913 6 6 -0.000057070 0.000034968 -0.000357914 7 6 -0.000451069 0.000063596 0.000374146 8 6 0.000755245 0.000164036 0.000055653 9 1 -0.000010179 -0.000034392 -0.000059494 10 1 0.000087920 -0.000022247 0.000068922 11 1 0.000034893 0.000038796 0.000011352 12 1 0.000038791 -0.000011616 0.000031664 13 1 -0.000359739 0.000125015 -0.000256632 14 1 -0.000125551 -0.000025648 -0.000062679 15 1 0.000055292 -0.000248351 0.000172704 16 1 0.000087824 -0.000194922 -0.000276398 ------------------------------------------------------------------- Cartesian Forces: Max 0.003479380 RMS 0.000961007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002948152 RMS 0.000637828 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 18 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00322 0.01804 0.01998 0.02160 0.02203 Eigenvalues --- 0.02252 0.02286 0.02372 0.02656 0.02882 Eigenvalues --- 0.09629 0.10267 0.12215 0.12590 0.13029 Eigenvalues --- 0.15208 0.15917 0.15971 0.17849 0.19059 Eigenvalues --- 0.19510 0.21262 0.21828 0.23474 0.25571 Eigenvalues --- 0.31909 0.33121 0.33997 0.34655 0.35395 Eigenvalues --- 0.35540 0.35729 0.35871 0.35952 0.36204 Eigenvalues --- 0.40254 0.42640 0.46184 0.48269 0.48864 Eigenvalues --- 0.521221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.20263810D-04 EMin= 3.21633085D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03153905 RMS(Int)= 0.00105832 Iteration 2 RMS(Cart)= 0.00112680 RMS(Int)= 0.00012565 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00012565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012565 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63496 -0.00012 0.00000 0.00164 0.00169 2.63665 R2 2.62453 -0.00049 0.00000 -0.00207 -0.00206 2.62246 R3 2.04637 0.00005 0.00000 -0.00014 -0.00014 2.04623 R4 2.59389 -0.00105 0.00000 -0.00515 -0.00515 2.58874 R5 2.63533 0.00044 0.00000 -0.00021 -0.00016 2.63517 R6 2.69351 -0.00061 0.00000 -0.00328 -0.00328 2.69023 R7 2.05743 -0.00012 0.00000 -0.00022 -0.00022 2.05721 R8 2.06748 -0.00029 0.00000 -0.00098 -0.00098 2.06649 R9 2.06805 -0.00028 0.00000 -0.00004 -0.00004 2.06801 R10 2.63039 0.00009 0.00000 0.00162 0.00162 2.63202 R11 2.04545 -0.00030 0.00000 -0.00077 -0.00077 2.04468 R12 2.62708 -0.00020 0.00000 -0.00145 -0.00150 2.62558 R13 2.04812 -0.00001 0.00000 0.00002 0.00002 2.04814 R14 2.63108 0.00038 0.00000 0.00179 0.00174 2.63283 R15 2.04664 -0.00003 0.00000 -0.00013 -0.00013 2.04651 R16 2.04813 -0.00008 0.00000 -0.00007 -0.00007 2.04806 A1 2.09369 -0.00016 0.00000 -0.00079 -0.00071 2.09298 A2 2.07149 0.00013 0.00000 -0.00020 -0.00024 2.07125 A3 2.11799 0.00003 0.00000 0.00098 0.00094 2.11893 A4 2.04247 -0.00194 0.00000 -0.00708 -0.00765 2.03482 A5 2.09238 0.00020 0.00000 0.00124 0.00086 2.09324 A6 2.14695 0.00177 0.00000 0.00875 0.00818 2.15512 A7 2.04518 0.00182 0.00000 0.00828 0.00828 2.05346 A8 1.85172 -0.00013 0.00000 -0.00059 -0.00059 1.85113 A9 1.93453 0.00022 0.00000 0.00149 0.00149 1.93601 A10 1.95465 -0.00024 0.00000 -0.00268 -0.00268 1.95197 A11 1.91422 0.00002 0.00000 0.00099 0.00099 1.91521 A12 1.89847 0.00003 0.00000 0.00015 0.00015 1.89863 A13 1.90903 0.00009 0.00000 0.00064 0.00064 1.90967 A14 2.08851 -0.00024 0.00000 -0.00169 -0.00161 2.08691 A15 2.10088 0.00046 0.00000 0.00385 0.00381 2.10469 A16 2.09377 -0.00022 0.00000 -0.00216 -0.00220 2.09157 A17 2.10594 0.00007 0.00000 0.00133 0.00131 2.10725 A18 2.08243 -0.00008 0.00000 -0.00164 -0.00163 2.08079 A19 2.09479 0.00001 0.00000 0.00034 0.00035 2.09514 A20 2.08327 -0.00010 0.00000 -0.00077 -0.00085 2.08243 A21 2.09970 0.00004 0.00000 0.00068 0.00070 2.10040 A22 2.10021 0.00006 0.00000 0.00012 0.00014 2.10035 A23 2.10251 0.00023 0.00000 0.00085 0.00083 2.10335 A24 2.08518 -0.00020 0.00000 -0.00047 -0.00047 2.08471 A25 2.09546 -0.00003 0.00000 -0.00040 -0.00040 2.09506 D1 3.08795 0.00040 0.00000 0.03198 0.03172 3.11967 D2 0.00125 -0.00018 0.00000 -0.02592 -0.02590 -0.02465 D3 -0.04863 0.00037 0.00000 0.03399 0.03377 -0.01485 D4 -3.13533 -0.00020 0.00000 -0.02391 -0.02385 3.12401 D5 0.00765 0.00002 0.00000 0.00929 0.00923 0.01687 D6 3.14074 0.00005 0.00000 0.00533 0.00533 -3.13712 D7 -3.13910 0.00005 0.00000 0.00722 0.00711 -3.13199 D8 -0.00600 0.00008 0.00000 0.00326 0.00321 -0.00279 D9 2.54307 0.00241 0.00000 0.00000 0.00000 2.54307 D10 -0.65529 0.00295 0.00000 0.05959 0.05959 -0.59569 D11 -0.00928 0.00020 0.00000 0.02687 0.02688 0.01760 D12 3.12494 0.00024 0.00000 0.02726 0.02733 -3.13092 D13 -3.09255 -0.00029 0.00000 -0.03411 -0.03436 -3.12691 D14 0.04167 -0.00025 0.00000 -0.03372 -0.03391 0.00775 D15 -2.92075 0.00002 0.00000 0.04210 0.04210 -2.87866 D16 -0.84380 0.00009 0.00000 0.04374 0.04374 -0.80006 D17 1.29348 0.00019 0.00000 0.04374 0.04374 1.33721 D18 0.00857 -0.00006 0.00000 -0.01130 -0.01133 -0.00276 D19 -3.14016 -0.00004 0.00000 -0.00589 -0.00588 3.13714 D20 -3.12568 -0.00011 0.00000 -0.01171 -0.01179 -3.13748 D21 0.00877 -0.00009 0.00000 -0.00630 -0.00635 0.00243 D22 0.00023 -0.00009 0.00000 -0.00531 -0.00528 -0.00504 D23 3.13903 0.00002 0.00000 0.00246 0.00249 3.14152 D24 -3.13418 -0.00012 0.00000 -0.01074 -0.01076 3.13825 D25 0.00462 0.00000 0.00000 -0.00297 -0.00300 0.00163 D26 -0.00837 0.00011 0.00000 0.00632 0.00634 -0.00204 D27 -3.14142 0.00009 0.00000 0.01030 0.01026 -3.13116 D28 3.13602 -0.00001 0.00000 -0.00145 -0.00143 3.13459 D29 0.00297 -0.00003 0.00000 0.00252 0.00250 0.00547 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.118099 0.001800 NO RMS Displacement 0.031640 0.001200 NO Predicted change in Energy=-1.629779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195012 -0.760937 -0.412632 2 6 0 0.197444 -0.379746 0.870882 3 8 0 1.488740 -0.666046 1.227550 4 6 0 2.157052 0.253832 2.084200 5 6 0 -0.709550 0.260940 1.714348 6 6 0 -2.009689 0.496415 1.273790 7 6 0 -2.411066 0.103099 0.003110 8 6 0 -1.495741 -0.527998 -0.836530 9 1 0 0.530573 -1.242242 -1.056346 10 1 0 -1.793496 -0.831007 -1.833584 11 1 0 -3.423600 0.289311 -0.332916 12 1 0 -2.711150 0.991075 1.935563 13 1 0 -0.413619 0.569963 2.708154 14 1 0 3.215225 0.004673 2.026762 15 1 0 2.001394 1.283155 1.749389 16 1 0 1.827791 0.155512 3.123194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395255 0.000000 3 O 2.352493 1.369900 0.000000 4 C 3.577168 2.390320 1.423610 0.000000 5 C 2.415165 1.394472 2.434903 2.890372 0.000000 6 C 2.778129 2.408615 3.686794 4.251745 1.392803 7 C 2.414600 2.791145 4.159245 5.022087 2.418347 8 C 1.387748 2.409171 3.631337 4.741816 2.783432 9 H 1.082819 2.137541 2.542885 3.840144 3.387360 10 H 2.139898 3.388453 4.491194 5.668574 3.867183 11 H 3.396050 3.874109 5.242026 6.081725 3.399729 12 H 3.861931 3.387125 4.570165 4.925953 2.142063 13 H 3.399763 2.156598 2.709036 2.664133 1.081999 14 H 4.262220 3.254357 2.017264 1.088627 3.945521 15 H 3.698222 2.606003 2.081950 1.093542 2.897477 16 H 4.175365 2.831509 2.093652 1.094344 2.904146 6 7 8 9 10 6 C 0.000000 7 C 1.389398 0.000000 8 C 2.401460 1.393233 0.000000 9 H 3.860750 3.403767 2.159725 0.000000 10 H 3.385935 2.151137 1.083785 2.484856 0.000000 11 H 2.150242 1.082965 2.153662 4.301684 2.482812 12 H 1.083827 2.147772 3.386635 4.944491 4.285853 13 H 2.147149 3.394852 3.865396 4.283345 4.949158 14 H 5.301745 5.979967 5.538535 4.274074 6.378708 15 H 4.115087 4.889972 4.711391 4.051308 5.631036 16 H 4.273495 5.263609 5.214639 4.594023 6.217442 11 12 13 14 15 11 H 0.000000 12 H 2.479123 0.000000 13 H 4.287990 2.460261 0.000000 14 H 7.051460 6.008596 3.735285 0.000000 15 H 5.895276 4.725256 2.694469 1.784611 0.000000 16 H 6.288060 4.765566 2.316883 1.774792 1.785794 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0005874 1.5613409 1.2192879 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8803045465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.05D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000361 -0.008548 0.000130 Rot= 0.999999 0.001427 0.000130 0.000723 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874898995 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000958518 -0.002363911 0.000964047 2 6 0.000832081 0.002899817 -0.000440397 3 8 0.000815694 0.000831698 -0.002629011 4 6 -0.000826458 -0.001407779 0.002147943 5 6 -0.000047705 -0.000021541 -0.000018220 6 6 0.000044946 -0.000007169 0.000026478 7 6 -0.000047074 0.000035250 0.000020817 8 6 0.000088128 -0.000017559 -0.000071641 9 1 0.000002467 -0.000013440 -0.000036707 10 1 0.000016747 0.000003870 0.000007202 11 1 0.000010947 0.000017988 0.000021952 12 1 -0.000004974 -0.000008313 -0.000003549 13 1 0.000031541 -0.000114040 0.000064900 14 1 0.000014756 0.000048599 0.000030333 15 1 0.000121919 0.000040211 -0.000012183 16 1 -0.000094496 0.000076321 -0.000071965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899817 RMS 0.000821113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003552495 RMS 0.000556023 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 18 out of 43 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= -1.37D-04 DEPred=-1.63D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.0624D+00 3.9635D-01 Trust test= 8.42D-01 RLast= 1.32D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.01806 0.02002 0.02151 0.02203 Eigenvalues --- 0.02257 0.02296 0.02439 0.02664 0.02877 Eigenvalues --- 0.09631 0.10295 0.12213 0.12596 0.13033 Eigenvalues --- 0.15209 0.15916 0.15970 0.17822 0.19045 Eigenvalues --- 0.19530 0.21251 0.21828 0.23453 0.25623 Eigenvalues --- 0.31928 0.33146 0.33987 0.34655 0.35394 Eigenvalues --- 0.35540 0.35732 0.35867 0.35952 0.36209 Eigenvalues --- 0.40255 0.42638 0.46193 0.48263 0.48837 Eigenvalues --- 0.521221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28132122D-05 EMin= 3.60774904D-03 Quartic linear search produced a step of -0.12470. Iteration 1 RMS(Cart)= 0.01535690 RMS(Int)= 0.00025898 Iteration 2 RMS(Cart)= 0.00026755 RMS(Int)= 0.00001524 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001524 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63665 0.00005 -0.00021 0.00031 0.00010 2.63675 R2 2.62246 -0.00006 0.00026 -0.00036 -0.00010 2.62236 R3 2.04623 0.00003 0.00002 0.00005 0.00007 2.04630 R4 2.58874 -0.00003 0.00064 -0.00046 0.00019 2.58892 R5 2.63517 -0.00005 0.00002 -0.00001 0.00000 2.63517 R6 2.69023 0.00011 0.00041 -0.00067 -0.00026 2.68997 R7 2.05721 0.00000 0.00003 -0.00015 -0.00012 2.05709 R8 2.06649 0.00003 0.00012 0.00019 0.00031 2.06681 R9 2.06801 -0.00005 0.00001 -0.00044 -0.00044 2.06757 R10 2.63202 -0.00004 -0.00020 0.00010 -0.00010 2.63191 R11 2.04468 0.00004 0.00010 -0.00013 -0.00004 2.04464 R12 2.62558 0.00001 0.00019 -0.00013 0.00007 2.62565 R13 2.04814 0.00000 0.00000 -0.00001 -0.00001 2.04813 R14 2.63283 0.00007 -0.00022 0.00026 0.00004 2.63287 R15 2.04651 -0.00001 0.00002 -0.00005 -0.00003 2.04647 R16 2.04806 -0.00001 0.00001 -0.00003 -0.00002 2.04803 A1 2.09298 0.00002 0.00009 0.00020 0.00028 2.09326 A2 2.07125 0.00001 0.00003 -0.00016 -0.00012 2.07113 A3 2.11893 -0.00003 -0.00012 -0.00004 -0.00015 2.11878 A4 2.03482 0.00021 0.00095 -0.00115 -0.00012 2.03470 A5 2.09324 0.00000 -0.00011 -0.00017 -0.00024 2.09300 A6 2.15512 -0.00021 -0.00102 0.00131 0.00036 2.15549 A7 2.05346 -0.00008 -0.00103 0.00172 0.00069 2.05415 A8 1.85113 0.00010 0.00007 -0.00024 -0.00016 1.85097 A9 1.93601 0.00006 -0.00019 0.00006 -0.00013 1.93589 A10 1.95197 -0.00004 0.00033 0.00060 0.00093 1.95290 A11 1.91521 -0.00012 -0.00012 -0.00063 -0.00075 1.91445 A12 1.89863 0.00004 -0.00002 0.00037 0.00035 1.89898 A13 1.90967 -0.00005 -0.00008 -0.00018 -0.00026 1.90941 A14 2.08691 0.00002 0.00020 -0.00013 0.00006 2.08696 A15 2.10469 -0.00007 -0.00048 0.00072 0.00025 2.10494 A16 2.09157 0.00005 0.00027 -0.00060 -0.00032 2.09125 A17 2.10725 0.00000 -0.00016 0.00031 0.00015 2.10740 A18 2.08079 0.00001 0.00020 -0.00027 -0.00006 2.08073 A19 2.09514 -0.00001 -0.00004 -0.00005 -0.00009 2.09505 A20 2.08243 0.00000 0.00011 -0.00025 -0.00013 2.08229 A21 2.10040 -0.00002 -0.00009 0.00006 -0.00003 2.10038 A22 2.10035 0.00002 -0.00002 0.00018 0.00016 2.10051 A23 2.10335 -0.00002 -0.00010 0.00003 -0.00008 2.10327 A24 2.08471 -0.00001 0.00006 -0.00009 -0.00004 2.08468 A25 2.09506 0.00003 0.00005 0.00007 0.00012 2.09518 D1 3.11967 -0.00058 -0.00396 0.00231 -0.00161 3.11806 D2 -0.02465 0.00058 0.00323 -0.00079 0.00244 -0.02221 D3 -0.01485 -0.00067 -0.00421 0.00209 -0.00209 -0.01694 D4 3.12401 0.00049 0.00297 -0.00100 0.00196 3.12597 D5 0.01687 -0.00023 -0.00115 0.00004 -0.00111 0.01577 D6 -3.13712 -0.00016 -0.00066 0.00019 -0.00048 -3.13759 D7 -3.13199 -0.00013 -0.00089 0.00026 -0.00062 -3.13260 D8 -0.00279 -0.00006 -0.00040 0.00041 0.00002 -0.00278 D9 2.54307 0.00355 0.00000 0.00000 0.00000 2.54307 D10 -0.59569 0.00234 -0.00743 0.00322 -0.00421 -0.59990 D11 0.01760 -0.00058 -0.00335 0.00118 -0.00218 0.01543 D12 -3.13092 -0.00056 -0.00341 -0.00056 -0.00398 -3.13489 D13 -3.12691 0.00067 0.00428 -0.00215 0.00217 -3.12474 D14 0.00775 0.00069 0.00423 -0.00389 0.00037 0.00812 D15 -2.87866 -0.00010 -0.00525 -0.03171 -0.03695 -2.91561 D16 -0.80006 -0.00015 -0.00545 -0.03257 -0.03803 -0.83809 D17 1.33721 -0.00019 -0.00545 -0.03234 -0.03779 1.29942 D18 -0.00276 0.00022 0.00141 -0.00084 0.00058 -0.00218 D19 3.13714 0.00014 0.00073 -0.00098 -0.00025 3.13689 D20 -3.13748 0.00020 0.00147 0.00089 0.00237 -3.13511 D21 0.00243 0.00012 0.00079 0.00074 0.00153 0.00396 D22 -0.00504 0.00013 0.00066 0.00009 0.00074 -0.00430 D23 3.14152 -0.00004 -0.00031 0.00033 0.00002 3.14153 D24 3.13825 0.00021 0.00134 0.00024 0.00158 3.13983 D25 0.00163 0.00005 0.00037 0.00048 0.00086 0.00248 D26 -0.00204 -0.00012 -0.00079 0.00031 -0.00048 -0.00251 D27 -3.13116 -0.00020 -0.00128 0.00016 -0.00111 -3.13227 D28 3.13459 0.00004 0.00018 0.00007 0.00025 3.13483 D29 0.00547 -0.00003 -0.00031 -0.00008 -0.00039 0.00508 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.064060 0.001800 NO RMS Displacement 0.015365 0.001200 NO Predicted change in Energy=-9.262354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194974 -0.756759 -0.414241 2 6 0 0.198114 -0.376708 0.869472 3 8 0 1.489853 -0.662956 1.224952 4 6 0 2.159193 0.255594 2.081993 5 6 0 -0.710300 0.258402 1.715627 6 6 0 -2.011298 0.491695 1.276622 7 6 0 -2.412652 0.101156 0.005041 8 6 0 -1.496443 -0.525800 -0.836772 9 1 0 0.531085 -1.235357 -1.059498 10 1 0 -1.794227 -0.827611 -1.834168 11 1 0 -3.425919 0.285749 -0.329607 12 1 0 -2.713823 0.981802 1.940642 13 1 0 -0.415497 0.563395 2.710990 14 1 0 3.212385 -0.018080 2.052729 15 1 0 2.035293 1.282532 1.726687 16 1 0 1.804503 0.182947 3.114464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395306 0.000000 3 O 2.352529 1.369998 0.000000 4 C 3.577450 2.390783 1.423471 0.000000 5 C 2.415047 1.394474 2.435228 2.892788 0.000000 6 C 2.777893 2.408608 3.686997 4.254099 1.392748 7 C 2.414521 2.791360 4.159518 5.023878 2.418436 8 C 1.387695 2.409361 3.631457 4.742725 2.783475 9 H 1.082854 2.137539 2.542752 3.839614 3.387281 10 H 2.139818 3.388570 4.491159 5.669143 3.867217 11 H 3.396027 3.874307 5.242281 6.083601 3.399753 12 H 3.861693 3.387082 4.570375 4.928858 2.141972 13 H 3.399781 2.156733 2.709724 2.668222 1.081979 14 H 4.271029 3.257997 2.016978 1.088563 3.946839 15 H 3.703562 2.619756 2.081866 1.093707 2.930400 16 H 4.163259 2.816681 2.093995 1.094111 2.878659 6 7 8 9 10 6 C 0.000000 7 C 1.389433 0.000000 8 C 2.401418 1.393256 0.000000 9 H 3.860554 3.403689 2.159617 0.000000 10 H 3.385957 2.151220 1.083773 2.484642 0.000000 11 H 2.150242 1.082947 2.153766 4.301672 2.483082 12 H 1.083821 2.147741 3.386578 4.944296 4.285887 13 H 2.146890 3.394769 3.865412 4.283469 4.949167 14 H 5.305571 5.987344 5.547978 4.284518 6.389795 15 H 4.147636 4.913647 4.723827 4.045396 5.638937 16 H 4.246567 5.240191 5.197196 4.588588 6.201697 11 12 13 14 15 11 H 0.000000 12 H 2.479033 0.000000 13 H 4.287769 2.459838 0.000000 14 H 7.059386 6.011012 3.732687 0.000000 15 H 5.920031 4.763436 2.737222 1.784220 0.000000 16 H 6.263348 4.736169 2.288216 1.774775 1.785575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0020703 1.5604986 1.2188859 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8549479612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.05D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.001286 0.003826 -0.000468 Rot= 0.999999 -0.000715 -0.000311 -0.000630 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874906377 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000770445 -0.002203482 0.000918964 2 6 0.000686294 0.002729774 -0.000412002 3 8 0.000908361 0.000691752 -0.002515185 4 6 -0.000882721 -0.001235119 0.002012551 5 6 -0.000012981 -0.000011295 -0.000013338 6 6 -0.000003263 -0.000034950 0.000013796 7 6 0.000005980 0.000016764 0.000021322 8 6 0.000010148 0.000006768 -0.000035246 9 1 -0.000005220 -0.000002654 -0.000023816 10 1 0.000007932 0.000004691 0.000001718 11 1 0.000004243 0.000018125 0.000009608 12 1 -0.000002190 0.000011380 -0.000005011 13 1 0.000046428 -0.000009389 0.000004200 14 1 -0.000005686 0.000000834 -0.000000883 15 1 -0.000028026 0.000014382 0.000000185 16 1 0.000041148 0.000002420 0.000023137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729774 RMS 0.000768949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003507761 RMS 0.000546619 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 18 out of 43 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= -7.38D-06 DEPred=-9.26D-06 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-02 DXNew= 1.0624D+00 1.9715D-01 Trust test= 7.97D-01 RLast= 6.57D-02 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00465 0.01802 0.01996 0.02154 0.02204 Eigenvalues --- 0.02257 0.02296 0.02430 0.02660 0.02877 Eigenvalues --- 0.09631 0.10259 0.12217 0.12591 0.13020 Eigenvalues --- 0.15227 0.15920 0.15971 0.17953 0.19100 Eigenvalues --- 0.19525 0.21331 0.21827 0.23543 0.25668 Eigenvalues --- 0.31811 0.33164 0.33997 0.34655 0.35391 Eigenvalues --- 0.35540 0.35725 0.35868 0.35956 0.36208 Eigenvalues --- 0.40255 0.42641 0.46154 0.48264 0.48832 Eigenvalues --- 0.521071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.19547087D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81863 0.18137 Iteration 1 RMS(Cart)= 0.00295839 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63675 -0.00001 -0.00002 -0.00009 -0.00010 2.63664 R2 2.62236 -0.00001 0.00002 0.00002 0.00004 2.62240 R3 2.04630 0.00001 -0.00001 0.00005 0.00004 2.04633 R4 2.58892 0.00001 -0.00003 0.00017 0.00013 2.58906 R5 2.63517 -0.00004 0.00000 -0.00002 -0.00002 2.63516 R6 2.68997 0.00005 0.00005 0.00028 0.00033 2.69030 R7 2.05709 -0.00001 0.00002 -0.00002 0.00001 2.05709 R8 2.06681 0.00003 -0.00006 0.00006 0.00001 2.06681 R9 2.06757 0.00001 0.00008 -0.00004 0.00004 2.06761 R10 2.63191 -0.00001 0.00002 -0.00009 -0.00007 2.63184 R11 2.04464 0.00001 0.00001 0.00004 0.00004 2.04469 R12 2.62565 -0.00001 -0.00001 0.00002 0.00001 2.62565 R13 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R14 2.63287 0.00002 -0.00001 0.00003 0.00002 2.63289 R15 2.04647 0.00000 0.00001 -0.00001 -0.00001 2.04647 R16 2.04803 0.00000 0.00000 -0.00002 -0.00001 2.04802 A1 2.09326 0.00000 -0.00005 -0.00004 -0.00009 2.09317 A2 2.07113 0.00002 0.00002 0.00021 0.00023 2.07136 A3 2.11878 -0.00002 0.00003 -0.00017 -0.00014 2.11863 A4 2.03470 0.00011 0.00002 0.00052 0.00054 2.03524 A5 2.09300 0.00001 0.00004 0.00003 0.00007 2.09307 A6 2.15549 -0.00012 -0.00007 -0.00055 -0.00061 2.15487 A7 2.05415 -0.00024 -0.00013 -0.00087 -0.00100 2.05315 A8 1.85097 0.00000 0.00003 0.00015 0.00018 1.85114 A9 1.93589 -0.00003 0.00002 -0.00011 -0.00009 1.93580 A10 1.95290 0.00007 -0.00017 0.00027 0.00010 1.95301 A11 1.91445 0.00001 0.00014 -0.00015 -0.00001 1.91444 A12 1.89898 -0.00003 -0.00006 -0.00003 -0.00009 1.89889 A13 1.90941 -0.00002 0.00005 -0.00013 -0.00009 1.90933 A14 2.08696 0.00002 -0.00001 0.00008 0.00007 2.08703 A15 2.10494 -0.00005 -0.00005 -0.00043 -0.00047 2.10447 A16 2.09125 0.00003 0.00006 0.00034 0.00040 2.09165 A17 2.10740 -0.00001 -0.00003 -0.00010 -0.00013 2.10727 A18 2.08073 0.00001 0.00001 0.00013 0.00014 2.08087 A19 2.09505 0.00000 0.00002 -0.00003 -0.00001 2.09504 A20 2.08229 0.00001 0.00002 0.00006 0.00008 2.08237 A21 2.10038 -0.00001 0.00000 -0.00009 -0.00009 2.10029 A22 2.10051 0.00001 -0.00003 0.00004 0.00001 2.10052 A23 2.10327 -0.00001 0.00001 -0.00002 0.00000 2.10327 A24 2.08468 -0.00001 0.00001 -0.00008 -0.00007 2.08461 A25 2.09518 0.00002 -0.00002 0.00010 0.00008 2.09525 D1 3.11806 -0.00054 0.00029 -0.00024 0.00005 3.11810 D2 -0.02221 0.00051 -0.00044 0.00086 0.00041 -0.02180 D3 -0.01694 -0.00061 0.00038 -0.00042 -0.00004 -0.01699 D4 3.12597 0.00043 -0.00036 0.00068 0.00032 3.12629 D5 0.01577 -0.00020 0.00020 -0.00045 -0.00025 0.01551 D6 -3.13759 -0.00014 0.00009 -0.00013 -0.00004 -3.13764 D7 -3.13260 -0.00012 0.00011 -0.00027 -0.00016 -3.13276 D8 -0.00278 -0.00006 0.00000 0.00005 0.00005 -0.00273 D9 2.54307 0.00351 0.00000 0.00000 0.00000 2.54307 D10 -0.59990 0.00242 0.00076 -0.00114 -0.00038 -0.60028 D11 0.01543 -0.00051 0.00039 -0.00063 -0.00023 0.01520 D12 -3.13489 -0.00044 0.00072 -0.00089 -0.00017 -3.13506 D13 -3.12474 0.00061 -0.00039 0.00055 0.00016 -3.12459 D14 0.00812 0.00068 -0.00007 0.00029 0.00022 0.00834 D15 -2.91561 0.00004 0.00670 0.00102 0.00772 -2.90789 D16 -0.83809 0.00003 0.00690 0.00087 0.00777 -0.83032 D17 1.29942 0.00003 0.00685 0.00082 0.00767 1.30709 D18 -0.00218 0.00020 -0.00011 0.00000 -0.00011 -0.00229 D19 3.13689 0.00014 0.00005 0.00025 0.00030 3.13719 D20 -3.13511 0.00014 -0.00043 0.00026 -0.00017 -3.13528 D21 0.00396 0.00008 -0.00028 0.00051 0.00024 0.00419 D22 -0.00430 0.00011 -0.00013 0.00040 0.00027 -0.00403 D23 3.14153 -0.00003 0.00000 0.00026 0.00026 -3.14139 D24 3.13983 0.00017 -0.00029 0.00015 -0.00014 3.13969 D25 0.00248 0.00003 -0.00016 0.00001 -0.00015 0.00233 D26 -0.00251 -0.00011 0.00009 -0.00018 -0.00009 -0.00260 D27 -3.13227 -0.00017 0.00020 -0.00050 -0.00030 -3.13256 D28 3.13483 0.00003 -0.00004 -0.00003 -0.00008 3.13476 D29 0.00508 -0.00004 0.00007 -0.00036 -0.00029 0.00479 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.014215 0.001800 NO RMS Displacement 0.002958 0.001200 NO Predicted change in Energy=-6.421980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194992 -0.757892 -0.414181 2 6 0 0.198325 -0.377431 0.869281 3 8 0 1.489771 -0.664213 1.225670 4 6 0 2.158135 0.255491 2.082526 5 6 0 -0.709675 0.258497 1.715250 6 6 0 -2.010518 0.492512 1.276292 7 6 0 -2.412024 0.101929 0.004769 8 6 0 -1.496288 -0.526035 -0.836824 9 1 0 0.530567 -1.237427 -1.059335 10 1 0 -1.794268 -0.828139 -1.834065 11 1 0 -3.425116 0.287284 -0.329979 12 1 0 -2.712700 0.983504 1.940025 13 1 0 -0.414176 0.563478 2.710436 14 1 0 3.212558 -0.012859 2.048517 15 1 0 2.027771 1.282696 1.730308 16 1 0 1.807924 0.178606 3.116243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395250 0.000000 3 O 2.352937 1.370069 0.000000 4 C 3.577386 2.390273 1.423646 0.000000 5 C 2.415040 1.394464 2.434881 2.891233 0.000000 6 C 2.778010 2.408619 3.686813 4.252512 1.392709 7 C 2.414548 2.791252 4.159516 5.022650 2.418316 8 C 1.387716 2.409272 3.631738 4.742172 2.783404 9 H 1.082873 2.137648 2.543598 3.840452 3.387375 10 H 2.139787 3.388458 4.491521 5.668811 3.867138 11 H 3.396054 3.874196 5.242280 6.082259 3.399619 12 H 3.861812 3.387137 4.570124 4.927001 2.142024 13 H 3.399602 2.156460 2.708648 2.665692 1.082002 14 H 4.269819 3.257163 2.017259 1.088566 3.945708 15 H 3.701825 2.616154 2.081961 1.093711 2.922810 16 H 4.165644 2.819366 2.094238 1.094134 2.882268 6 7 8 9 10 6 C 0.000000 7 C 1.389437 0.000000 8 C 2.401485 1.393266 0.000000 9 H 3.860693 3.403679 2.159567 0.000000 10 H 3.386031 2.151269 1.083766 2.484468 0.000000 11 H 2.150189 1.082944 2.153777 4.301642 2.483165 12 H 1.083824 2.147742 3.386629 4.944438 4.285944 13 H 2.147117 3.394858 3.865367 4.283337 4.949116 14 H 5.303984 5.985483 5.546330 4.283852 6.388069 15 H 4.139843 4.907492 4.720240 4.046572 5.636343 16 H 4.250230 5.243578 5.200104 4.590451 6.204424 11 12 13 14 15 11 H 0.000000 12 H 2.478947 0.000000 13 H 4.287909 2.460318 0.000000 14 H 7.057340 6.009425 3.731421 0.000000 15 H 5.913510 4.754531 2.727826 1.784220 0.000000 16 H 6.266814 4.739978 2.291405 1.774738 1.785543 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0009749 1.5609600 1.2191439 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8664979605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.05D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000473 -0.000890 0.000072 Rot= 1.000000 0.000123 0.000068 0.000147 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) = -346.874906983 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000745380 -0.002209624 0.000880764 2 6 0.000682053 0.002628011 -0.000323147 3 8 0.000875042 0.000843733 -0.002520263 4 6 -0.000818442 -0.001255164 0.001968901 5 6 -0.000001095 -0.000005659 -0.000002868 6 6 0.000006377 0.000002942 -0.000002528 7 6 -0.000004992 0.000007764 0.000005140 8 6 0.000007914 0.000003008 -0.000006767 9 1 -0.000001822 0.000005709 -0.000006783 10 1 0.000000862 0.000013230 -0.000001939 11 1 0.000000498 0.000011251 0.000004297 12 1 -0.000000540 -0.000000276 0.000000799 13 1 -0.000001508 -0.000008700 0.000000287 14 1 -0.000000256 -0.000013884 -0.000000698 15 1 0.000002721 -0.000006380 0.000003643 16 1 -0.000001430 -0.000015962 0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628011 RMS 0.000758869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003483764 RMS 0.000541549 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 18 out of 43 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= -6.06D-07 DEPred=-6.42D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 1.35D-02 DXMaxT set to 6.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00471 0.01801 0.01992 0.02149 0.02202 Eigenvalues --- 0.02257 0.02295 0.02420 0.02676 0.02874 Eigenvalues --- 0.09629 0.10262 0.12214 0.12546 0.13032 Eigenvalues --- 0.15246 0.15920 0.15976 0.18115 0.19073 Eigenvalues --- 0.19529 0.21560 0.21831 0.23808 0.26385 Eigenvalues --- 0.31807 0.33069 0.34012 0.34655 0.35385 Eigenvalues --- 0.35540 0.35722 0.35872 0.35968 0.36208 Eigenvalues --- 0.40255 0.42637 0.46145 0.48259 0.48824 Eigenvalues --- 0.520501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.52354732D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91723 0.07295 0.00982 Iteration 1 RMS(Cart)= 0.00011619 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63664 0.00000 0.00001 0.00001 0.00002 2.63666 R2 2.62240 -0.00001 0.00000 -0.00002 -0.00002 2.62238 R3 2.04633 0.00000 0.00000 0.00001 0.00000 2.04634 R4 2.58906 -0.00001 -0.00001 -0.00002 -0.00003 2.58903 R5 2.63516 0.00000 0.00000 -0.00002 -0.00002 2.63514 R6 2.69030 -0.00001 -0.00002 -0.00002 -0.00005 2.69025 R7 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R8 2.06681 0.00000 0.00000 0.00001 0.00001 2.06682 R9 2.06761 0.00000 0.00000 0.00000 0.00000 2.06762 R10 2.63184 0.00000 0.00001 0.00000 0.00000 2.63184 R11 2.04469 0.00000 0.00000 0.00000 -0.00001 2.04468 R12 2.62565 -0.00001 0.00000 -0.00001 -0.00001 2.62564 R13 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R14 2.63289 0.00000 0.00000 0.00002 0.00001 2.63291 R15 2.04647 0.00000 0.00000 0.00000 0.00000 2.04646 R16 2.04802 0.00000 0.00000 -0.00001 0.00000 2.04802 A1 2.09317 0.00001 0.00000 0.00002 0.00002 2.09320 A2 2.07136 0.00000 -0.00002 0.00001 -0.00001 2.07135 A3 2.11863 -0.00001 0.00001 -0.00003 -0.00002 2.11862 A4 2.03524 -0.00001 -0.00004 0.00001 -0.00003 2.03521 A5 2.09307 -0.00001 0.00000 -0.00001 -0.00002 2.09305 A6 2.15487 0.00001 0.00005 0.00000 0.00005 2.15492 A7 2.05315 0.00003 0.00008 0.00003 0.00011 2.05327 A8 1.85114 -0.00001 -0.00001 -0.00002 -0.00003 1.85111 A9 1.93580 0.00000 0.00001 0.00001 0.00001 1.93581 A10 1.95301 0.00000 -0.00002 0.00000 -0.00002 1.95299 A11 1.91444 0.00000 0.00001 0.00000 0.00001 1.91445 A12 1.89889 0.00000 0.00000 -0.00001 0.00000 1.89888 A13 1.90933 0.00000 0.00001 0.00002 0.00003 1.90935 A14 2.08703 0.00000 -0.00001 0.00000 0.00000 2.08703 A15 2.10447 0.00000 0.00004 -0.00002 0.00001 2.10448 A16 2.09165 0.00000 -0.00003 0.00002 -0.00001 2.09164 A17 2.10727 0.00000 0.00001 0.00001 0.00002 2.10729 A18 2.08087 0.00000 -0.00001 0.00002 0.00001 2.08088 A19 2.09504 -0.00001 0.00000 -0.00003 -0.00003 2.09501 A20 2.08237 0.00000 -0.00001 -0.00001 -0.00001 2.08236 A21 2.10029 0.00000 0.00001 -0.00003 -0.00002 2.10027 A22 2.10052 0.00001 0.00000 0.00003 0.00003 2.10055 A23 2.10327 0.00000 0.00000 -0.00001 -0.00001 2.10326 A24 2.08461 0.00000 0.00001 -0.00001 0.00000 2.08460 A25 2.09525 0.00000 -0.00001 0.00002 0.00001 2.09527 D1 3.11810 -0.00053 0.00001 -0.00004 -0.00003 3.11807 D2 -0.02180 0.00050 -0.00006 0.00001 -0.00005 -0.02185 D3 -0.01699 -0.00061 0.00002 -0.00002 0.00000 -0.01698 D4 3.12629 0.00043 -0.00005 0.00003 -0.00001 3.12628 D5 0.01551 -0.00019 0.00003 0.00002 0.00005 0.01556 D6 -3.13764 -0.00014 0.00001 0.00002 0.00003 -3.13761 D7 -3.13276 -0.00012 0.00002 0.00000 0.00001 -3.13274 D8 -0.00273 -0.00006 0.00000 0.00000 -0.00001 -0.00274 D9 2.54307 0.00348 0.00000 0.00000 0.00000 2.54307 D10 -0.60028 0.00241 0.00007 -0.00005 0.00002 -0.60026 D11 0.01520 -0.00051 0.00004 -0.00005 -0.00001 0.01519 D12 -3.13506 -0.00045 0.00005 -0.00004 0.00001 -3.13505 D13 -3.12459 0.00060 -0.00003 0.00001 -0.00003 -3.12462 D14 0.00834 0.00066 -0.00002 0.00002 -0.00001 0.00833 D15 -2.90789 0.00000 -0.00028 0.00005 -0.00023 -2.90812 D16 -0.83032 0.00000 -0.00027 0.00005 -0.00022 -0.83054 D17 1.30709 0.00000 -0.00026 0.00007 -0.00019 1.30690 D18 -0.00229 0.00021 0.00000 0.00006 0.00006 -0.00222 D19 3.13719 0.00013 -0.00002 0.00004 0.00002 3.13721 D20 -3.13528 0.00015 -0.00001 0.00005 0.00004 -3.13524 D21 0.00419 0.00008 -0.00003 0.00004 0.00000 0.00420 D22 -0.00403 0.00010 -0.00003 -0.00003 -0.00006 -0.00410 D23 -3.14139 -0.00004 -0.00002 -0.00002 -0.00004 -3.14143 D24 3.13969 0.00017 0.00000 -0.00002 -0.00002 3.13967 D25 0.00233 0.00004 0.00000 0.00000 0.00000 0.00234 D26 -0.00260 -0.00010 0.00001 -0.00001 0.00001 -0.00260 D27 -3.13256 -0.00016 0.00004 -0.00001 0.00003 -3.13254 D28 3.13476 0.00003 0.00000 -0.00002 -0.00002 3.13474 D29 0.00479 -0.00003 0.00003 -0.00002 0.00000 0.00480 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-5.697913D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3953 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3877 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3701 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3945 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4236 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0886 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0937 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0941 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3927 -DE/DX = 0.0 ! ! R11 R(5,13) 1.082 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3894 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3933 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.93 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6802 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3888 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.6107 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.9242 -DE/DX = 0.0 ! ! A6 A(3,2,5) 123.4651 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6371 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0628 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.9131 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.8992 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.6894 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.7981 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.3964 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.5783 -DE/DX = 0.0 ! ! A15 A(2,5,13) 120.5771 -DE/DX = 0.0 ! ! A16 A(6,5,13) 119.8427 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.7378 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.2251 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.037 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.3112 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.3376 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3507 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.5084 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.4391 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0492 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.6542 -DE/DX = -0.0005 ! ! D2 D(8,1,2,5) -1.2491 -DE/DX = 0.0005 ! ! D3 D(9,1,2,3) -0.9733 -DE/DX = -0.0006 ! ! D4 D(9,1,2,5) 179.1234 -DE/DX = 0.0004 ! ! D5 D(2,1,8,7) 0.8889 -DE/DX = -0.0002 ! ! D6 D(2,1,8,10) -179.7734 -DE/DX = -0.0001 ! ! D7 D(9,1,8,7) -179.4939 -DE/DX = -0.0001 ! ! D8 D(9,1,8,10) -0.1562 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 145.707 -DE/DX = 0.0035 ! ! D10 D(5,2,3,4) -34.3935 -DE/DX = 0.0024 ! ! D11 D(1,2,5,6) 0.8706 -DE/DX = -0.0005 ! ! D12 D(1,2,5,13) -179.6258 -DE/DX = -0.0004 ! ! D13 D(3,2,5,6) -179.0257 -DE/DX = 0.0006 ! ! D14 D(3,2,5,13) 0.4778 -DE/DX = 0.0007 ! ! D15 D(2,3,4,14) -166.6098 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -47.5737 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 74.8909 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.131 -DE/DX = 0.0002 ! ! D19 D(2,5,6,12) 179.7476 -DE/DX = 0.0001 ! ! D20 D(13,5,6,7) -179.6383 -DE/DX = 0.0001 ! ! D21 D(13,5,6,12) 0.2404 -DE/DX = 0.0001 ! ! D22 D(5,6,7,8) -0.2311 -DE/DX = 0.0001 ! ! D23 D(5,6,7,11) -179.9886 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.8912 -DE/DX = 0.0002 ! ! D25 D(12,6,7,11) 0.1338 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.1491 -DE/DX = -0.0001 ! ! D27 D(6,7,8,10) -179.4827 -DE/DX = -0.0002 ! ! D28 D(11,7,8,1) 179.6083 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.2747 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03780923 RMS(Int)= 0.01146047 Iteration 2 RMS(Cart)= 0.00110715 RMS(Int)= 0.01143095 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.01143095 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01143095 Iteration 1 RMS(Cart)= 0.01542419 RMS(Int)= 0.00467363 Iteration 2 RMS(Cart)= 0.00630307 RMS(Int)= 0.00520726 Iteration 3 RMS(Cart)= 0.00257477 RMS(Int)= 0.00568426 Iteration 4 RMS(Cart)= 0.00105191 RMS(Int)= 0.00591114 Iteration 5 RMS(Cart)= 0.00042979 RMS(Int)= 0.00600844 Iteration 6 RMS(Cart)= 0.00017562 RMS(Int)= 0.00604892 Iteration 7 RMS(Cart)= 0.00007176 RMS(Int)= 0.00606558 Iteration 8 RMS(Cart)= 0.00002932 RMS(Int)= 0.00607241 Iteration 9 RMS(Cart)= 0.00001198 RMS(Int)= 0.00607520 Iteration 10 RMS(Cart)= 0.00000490 RMS(Int)= 0.00607634 Iteration 11 RMS(Cart)= 0.00000200 RMS(Int)= 0.00607681 Iteration 12 RMS(Cart)= 0.00000082 RMS(Int)= 0.00607700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201083 -0.755401 -0.437223 2 6 0 0.221279 -0.325259 0.821369 3 8 0 1.516752 -0.610027 1.164467 4 6 0 2.149579 0.238765 2.116760 5 6 0 -0.679808 0.307792 1.677101 6 6 0 -1.994001 0.512303 1.263750 7 6 0 -2.419288 0.085828 0.011758 8 6 0 -1.515352 -0.553012 -0.834144 9 1 0 0.513907 -1.247212 -1.084948 10 1 0 -1.833542 -0.889060 -1.814195 11 1 0 -3.443024 0.247066 -0.302581 12 1 0 -2.688565 1.006081 1.933408 13 1 0 -0.367655 0.635542 2.659918 14 1 0 3.211579 0.004131 2.070091 15 1 0 1.993526 1.292190 1.865826 16 1 0 1.790989 0.050274 3.133578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395516 0.000000 3 O 2.353189 1.370058 0.000000 4 C 3.610651 2.390502 1.424001 0.000000 5 C 2.414523 1.394628 2.435171 2.864174 0.000000 6 C 2.777577 2.409289 3.687121 4.239305 1.392762 7 C 2.414473 2.792320 4.159971 5.032789 2.418352 8 C 1.387737 2.410080 3.631990 4.771422 2.783068 9 H 1.082884 2.137679 2.543928 3.890306 3.387020 10 H 2.139823 3.389153 4.491632 5.708734 3.866873 11 H 3.396064 3.875298 5.242729 6.093479 3.399734 12 H 3.861383 3.387667 4.570314 4.902044 2.142057 13 H 3.399227 2.156442 2.709022 2.605556 1.082030 14 H 4.302299 3.257254 2.017371 1.088612 3.922951 15 H 3.783249 2.616848 2.082702 1.094087 2.855061 16 H 4.167503 2.819810 2.094900 1.094548 2.879666 6 7 8 9 10 6 C 0.000000 7 C 1.389328 0.000000 8 C 2.401074 1.393114 0.000000 9 H 3.860295 3.403438 2.159331 0.000000 10 H 3.385751 2.151187 1.083823 2.484068 0.000000 11 H 2.150212 1.082979 2.153741 4.301426 2.483181 12 H 1.083826 2.147584 3.386229 4.944050 4.285692 13 H 2.146968 3.394721 3.865015 4.283215 4.948830 14 H 5.292116 5.995838 5.575740 4.335616 6.429520 15 H 4.107443 4.936173 4.796544 4.164721 5.739935 16 H 4.246867 5.241513 5.199872 4.594603 6.204840 11 12 13 14 15 11 H 0.000000 12 H 2.478903 0.000000 13 H 4.287797 2.460029 0.000000 14 H 7.069111 5.986175 3.682050 0.000000 15 H 5.945616 4.691312 2.576227 1.784510 0.000000 16 H 6.264249 4.735017 2.286184 1.775165 1.786217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0318094 1.5616186 1.2127822 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8626148536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.93D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.004097 0.022106 -0.028971 Rot= 0.999996 0.000824 -0.001924 -0.001795 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875629387 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000100985 -0.000861606 -0.000051692 2 6 -0.000418239 -0.002433082 0.002474843 3 8 0.000380819 0.003321136 -0.002873004 4 6 -0.000445779 -0.001370904 0.001005417 5 6 0.000446709 0.001443131 -0.000133677 6 6 -0.000097171 0.000052712 -0.000424730 7 6 -0.000404790 0.000076065 0.000405237 8 6 0.000748947 0.000242095 -0.000043190 9 1 -0.000023324 -0.000076018 -0.000045870 10 1 0.000077215 -0.000036562 0.000070321 11 1 0.000030854 0.000019000 0.000019023 12 1 0.000033763 -0.000008313 0.000025241 13 1 -0.000324028 0.000051547 -0.000194008 14 1 -0.000118003 -0.000001608 -0.000075980 15 1 0.000231109 -0.000244352 0.000149336 16 1 -0.000219067 -0.000173241 -0.000307267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003321136 RMS 0.000906434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002677211 RMS 0.000566036 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 19 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00471 0.01800 0.01992 0.02149 0.02202 Eigenvalues --- 0.02257 0.02295 0.02420 0.02676 0.02874 Eigenvalues --- 0.09629 0.10262 0.12213 0.12544 0.13032 Eigenvalues --- 0.15247 0.15920 0.15976 0.18116 0.19072 Eigenvalues --- 0.19525 0.21559 0.21831 0.23796 0.26382 Eigenvalues --- 0.31806 0.33066 0.34012 0.34655 0.35385 Eigenvalues --- 0.35540 0.35722 0.35872 0.35968 0.36209 Eigenvalues --- 0.40256 0.42635 0.46142 0.48258 0.48824 Eigenvalues --- 0.520491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.50432643D-04 EMin= 4.70589183D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00767777 RMS(Int)= 0.00016219 Iteration 2 RMS(Cart)= 0.00027125 RMS(Int)= 0.00009446 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009446 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63714 -0.00005 0.00000 0.00155 0.00159 2.63873 R2 2.62244 -0.00047 0.00000 -0.00189 -0.00189 2.62055 R3 2.04635 0.00005 0.00000 -0.00007 -0.00007 2.04628 R4 2.58903 -0.00102 0.00000 -0.00388 -0.00388 2.58515 R5 2.63546 0.00039 0.00000 -0.00004 0.00000 2.63546 R6 2.69097 -0.00078 0.00000 -0.00368 -0.00368 2.68729 R7 2.05718 -0.00011 0.00000 -0.00047 -0.00047 2.05671 R8 2.06752 -0.00029 0.00000 -0.00048 -0.00048 2.06704 R9 2.06840 -0.00019 0.00000 -0.00051 -0.00051 2.06788 R10 2.63194 0.00013 0.00000 0.00151 0.00151 2.63345 R11 2.04474 -0.00025 0.00000 -0.00079 -0.00079 2.04395 R12 2.62545 -0.00023 0.00000 -0.00135 -0.00139 2.62406 R13 2.04814 -0.00001 0.00000 0.00002 0.00002 2.04816 R14 2.63260 0.00036 0.00000 0.00157 0.00153 2.63413 R15 2.04653 -0.00003 0.00000 -0.00014 -0.00014 2.04639 R16 2.04813 -0.00007 0.00000 -0.00006 -0.00006 2.04807 A1 2.09398 -0.00013 0.00000 -0.00054 -0.00047 2.09351 A2 2.07101 0.00012 0.00000 -0.00020 -0.00023 2.07078 A3 2.11819 0.00001 0.00000 0.00073 0.00069 2.11888 A4 2.03529 -0.00160 0.00000 -0.00655 -0.00698 2.02831 A5 2.09180 0.00018 0.00000 0.00092 0.00065 2.09245 A6 2.15511 0.00144 0.00000 0.00774 0.00731 2.16242 A7 2.05306 0.00137 0.00000 0.00634 0.00634 2.05940 A8 1.85084 -0.00007 0.00000 -0.00061 -0.00061 1.85023 A9 1.93600 0.00038 0.00000 0.00138 0.00138 1.93738 A10 1.95305 -0.00057 0.00000 -0.00191 -0.00191 1.95114 A11 1.91435 -0.00007 0.00000 -0.00034 -0.00034 1.91401 A12 1.89897 0.00022 0.00000 0.00149 0.00149 1.90046 A13 1.90937 0.00011 0.00000 0.00001 0.00001 1.90938 A14 2.08772 -0.00025 0.00000 -0.00158 -0.00151 2.08622 A15 2.10416 0.00041 0.00000 0.00384 0.00381 2.10796 A16 2.09129 -0.00017 0.00000 -0.00227 -0.00231 2.08898 A17 2.10739 0.00008 0.00000 0.00131 0.00130 2.10869 A18 2.08084 -0.00008 0.00000 -0.00165 -0.00164 2.07920 A19 2.09494 0.00000 0.00000 0.00036 0.00036 2.09529 A20 2.08211 -0.00008 0.00000 -0.00074 -0.00079 2.08132 A21 2.10044 0.00003 0.00000 0.00070 0.00072 2.10116 A22 2.10064 0.00005 0.00000 0.00005 0.00006 2.10070 A23 2.10333 0.00019 0.00000 0.00071 0.00071 2.10403 A24 2.08456 -0.00017 0.00000 -0.00041 -0.00041 2.08414 A25 2.09527 -0.00002 0.00000 -0.00031 -0.00031 2.09496 D1 3.09514 0.00041 0.00000 0.02959 0.02938 3.12452 D2 -0.00036 -0.00013 0.00000 -0.01987 -0.01985 -0.02021 D3 -0.04311 0.00038 0.00000 0.03094 0.03077 -0.01235 D4 -3.13861 -0.00016 0.00000 -0.01852 -0.01847 3.12611 D5 0.00721 -0.00001 0.00000 0.00615 0.00611 0.01332 D6 3.13975 0.00005 0.00000 0.00465 0.00465 -3.13878 D7 -3.13782 0.00002 0.00000 0.00477 0.00469 -3.13313 D8 -0.00528 0.00008 0.00000 0.00327 0.00323 -0.00205 D9 2.69266 0.00216 0.00000 0.00000 0.00000 2.69266 D10 -0.49687 0.00268 0.00000 0.05121 0.05121 -0.44565 D11 -0.00648 0.00016 0.00000 0.02179 0.02180 0.01532 D12 3.12904 0.00020 0.00000 0.02034 0.02039 -3.13376 D13 -3.09866 -0.00034 0.00000 -0.03081 -0.03101 -3.12966 D14 0.03685 -0.00029 0.00000 -0.03227 -0.03242 0.00443 D15 -2.90806 -0.00016 0.00000 -0.02460 -0.02460 -2.93266 D16 -0.83066 -0.00008 0.00000 -0.02463 -0.02463 -0.85529 D17 1.30699 -0.00007 0.00000 -0.02498 -0.02498 1.28201 D18 0.00660 -0.00005 0.00000 -0.01014 -0.01016 -0.00357 D19 -3.14022 -0.00004 0.00000 -0.00558 -0.00557 3.13740 D20 -3.12896 -0.00009 0.00000 -0.00872 -0.00879 -3.13775 D21 0.00741 -0.00008 0.00000 -0.00415 -0.00419 0.00322 D22 0.00017 -0.00009 0.00000 -0.00354 -0.00352 -0.00335 D23 3.14023 0.00001 0.00000 0.00233 0.00235 -3.14061 D24 -3.13616 -0.00010 0.00000 -0.00813 -0.00815 3.13887 D25 0.00389 -0.00001 0.00000 -0.00227 -0.00229 0.00161 D26 -0.00710 0.00011 0.00000 0.00555 0.00556 -0.00154 D27 -3.13959 0.00006 0.00000 0.00706 0.00703 -3.13256 D28 3.13602 0.00002 0.00000 -0.00032 -0.00030 3.13572 D29 0.00354 -0.00003 0.00000 0.00119 0.00117 0.00471 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.028431 0.001800 NO RMS Displacement 0.007702 0.001200 NO Predicted change in Energy=-1.265912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201618 -0.759966 -0.433274 2 6 0 0.216150 -0.340304 0.831309 3 8 0 1.519936 -0.599997 1.154012 4 6 0 2.150024 0.239389 2.113518 5 6 0 -0.681263 0.306680 1.680453 6 6 0 -1.995102 0.511944 1.263670 7 6 0 -2.419681 0.084167 0.012696 8 6 0 -1.513574 -0.554170 -0.832597 9 1 0 0.515701 -1.247290 -1.081749 10 1 0 -1.829157 -0.885732 -1.814981 11 1 0 -3.442049 0.248117 -0.304422 12 1 0 -2.688083 1.011947 1.930361 13 1 0 -0.371067 0.644205 2.660118 14 1 0 3.212278 0.007771 2.063469 15 1 0 1.991829 1.295094 1.874919 16 1 0 1.790969 0.038145 3.127431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396358 0.000000 3 O 2.347086 1.368004 0.000000 4 C 3.607642 2.391647 1.422053 0.000000 5 C 2.415705 1.394626 2.438131 2.865006 0.000000 6 C 2.777401 2.408920 3.688350 4.240118 1.393561 7 C 2.414798 2.792473 4.158276 5.031874 2.419302 8 C 1.386737 2.409620 3.626417 4.767734 2.783743 9 H 1.082845 2.138258 2.534976 3.884709 3.387818 10 H 2.138649 3.388750 4.484751 5.703761 3.867502 11 H 3.396060 3.875376 5.240956 6.092437 3.400750 12 H 3.861211 3.386896 4.572581 4.902823 2.141770 13 H 3.401394 2.158384 2.718876 2.611235 1.081614 14 H 4.298584 3.258244 2.015072 1.088363 3.923736 15 H 3.789754 2.629959 2.081769 1.093832 2.856607 16 H 4.157644 2.809886 2.091667 1.094276 2.877115 6 7 8 9 10 6 C 0.000000 7 C 1.388595 0.000000 8 C 2.400584 1.393924 0.000000 9 H 3.860055 3.403977 2.158808 0.000000 10 H 3.385134 2.151703 1.083792 2.483287 0.000000 11 H 2.149924 1.082903 2.154448 4.301658 2.483711 12 H 1.083837 2.147150 3.386168 4.943804 4.285619 13 H 2.145938 3.394010 3.865292 4.285520 4.949066 14 H 5.292510 5.994202 5.571055 4.328868 6.423145 15 H 4.108840 4.939194 4.799820 4.169479 5.742064 16 H 4.246460 5.237678 5.191596 4.582123 6.195669 11 12 13 14 15 11 H 0.000000 12 H 2.479145 0.000000 13 H 4.286761 2.456897 0.000000 14 H 7.067159 5.986680 3.688007 0.000000 15 H 5.947497 4.688798 2.573611 1.783884 0.000000 16 H 6.261484 4.737423 2.293489 1.775685 1.785792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0288786 1.5631027 1.2133185 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9403978813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.94D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.001675 -0.001363 -0.000148 Rot= 1.000000 0.000093 -0.000397 -0.000419 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875752316 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000762327 -0.001910447 0.000909620 2 6 0.000622653 0.002250503 -0.000483268 3 8 0.000724985 0.001100769 -0.001984367 4 6 -0.000708632 -0.001316005 0.001595514 5 6 -0.000000388 -0.000070699 -0.000038996 6 6 0.000048664 0.000020338 -0.000008599 7 6 -0.000029475 0.000018022 0.000029164 8 6 0.000056981 -0.000039295 -0.000080697 9 1 -0.000002788 -0.000012054 -0.000026817 10 1 0.000018357 0.000011856 0.000008246 11 1 0.000001143 0.000019833 0.000027642 12 1 -0.000013891 -0.000003713 -0.000014130 13 1 0.000033494 -0.000035738 0.000026503 14 1 0.000004689 -0.000013232 0.000008216 15 1 0.000038651 0.000014630 0.000007228 16 1 -0.000032115 -0.000034768 0.000024740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250503 RMS 0.000665093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003119963 RMS 0.000486348 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 19 out of 43 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= -1.23D-04 DEPred=-1.27D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.0624D+00 3.0919D-01 Trust test= 9.71D-01 RLast= 1.03D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00465 0.01798 0.01990 0.02159 0.02203 Eigenvalues --- 0.02256 0.02300 0.02485 0.02670 0.02875 Eigenvalues --- 0.09631 0.10268 0.12216 0.12559 0.13032 Eigenvalues --- 0.15253 0.15922 0.15976 0.18089 0.19055 Eigenvalues --- 0.19538 0.21554 0.21839 0.23811 0.26557 Eigenvalues --- 0.31822 0.33186 0.34025 0.34653 0.35384 Eigenvalues --- 0.35540 0.35724 0.35874 0.35987 0.36209 Eigenvalues --- 0.40268 0.42643 0.46146 0.48290 0.48819 Eigenvalues --- 0.520391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.21627688D-07 EMin= 4.65445339D-03 Quartic linear search produced a step of -0.01945. Iteration 1 RMS(Cart)= 0.00214826 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 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 2.63873 0.00002 -0.00003 0.00003 -0.00001 2.63873 R2 2.62055 -0.00005 0.00004 -0.00013 -0.00009 2.62046 R3 2.04628 0.00002 0.00000 0.00007 0.00007 2.04635 R4 2.58515 -0.00002 0.00008 -0.00003 0.00005 2.58520 R5 2.63546 -0.00009 0.00000 -0.00012 -0.00012 2.63534 R6 2.68729 0.00002 0.00007 -0.00002 0.00005 2.68734 R7 2.05671 0.00000 0.00001 -0.00002 -0.00001 2.05670 R8 2.06704 0.00002 0.00001 0.00006 0.00007 2.06711 R9 2.06788 0.00004 0.00001 0.00003 0.00004 2.06792 R10 2.63345 -0.00002 -0.00003 -0.00003 -0.00006 2.63339 R11 2.04395 0.00002 0.00002 0.00001 0.00003 2.04398 R12 2.62406 -0.00002 0.00003 -0.00005 -0.00002 2.62405 R13 2.04816 0.00000 0.00000 -0.00001 -0.00001 2.04815 R14 2.63413 0.00004 -0.00003 0.00011 0.00008 2.63421 R15 2.04639 -0.00001 0.00000 -0.00002 -0.00002 2.04637 R16 2.04807 -0.00002 0.00000 -0.00005 -0.00005 2.04802 A1 2.09351 0.00005 0.00001 0.00023 0.00023 2.09374 A2 2.07078 -0.00001 0.00000 0.00003 0.00004 2.07082 A3 2.11888 -0.00004 -0.00001 -0.00026 -0.00027 2.11861 A4 2.02831 0.00016 0.00014 0.00040 0.00054 2.02885 A5 2.09245 -0.00003 -0.00001 -0.00018 -0.00019 2.09226 A6 2.16242 -0.00013 -0.00014 -0.00022 -0.00035 2.16207 A7 2.05940 -0.00010 -0.00012 -0.00018 -0.00030 2.05910 A8 1.85023 0.00000 0.00001 -0.00011 -0.00010 1.85013 A9 1.93738 0.00005 -0.00003 0.00021 0.00018 1.93756 A10 1.95114 -0.00004 0.00004 -0.00007 -0.00003 1.95111 A11 1.91401 -0.00002 0.00001 -0.00015 -0.00014 1.91388 A12 1.90046 0.00000 -0.00003 -0.00002 -0.00004 1.90041 A13 1.90938 0.00001 0.00000 0.00012 0.00012 1.90950 A14 2.08622 0.00002 0.00003 0.00007 0.00010 2.08632 A15 2.10796 -0.00004 -0.00007 -0.00019 -0.00026 2.10770 A16 2.08898 0.00003 0.00004 0.00011 0.00016 2.08915 A17 2.10869 0.00002 -0.00003 0.00006 0.00004 2.10873 A18 2.07920 0.00002 0.00003 0.00011 0.00015 2.07934 A19 2.09529 -0.00003 -0.00001 -0.00018 -0.00018 2.09511 A20 2.08132 -0.00001 0.00002 -0.00006 -0.00004 2.08127 A21 2.10116 -0.00002 -0.00001 -0.00013 -0.00014 2.10102 A22 2.10070 0.00003 0.00000 0.00019 0.00019 2.10089 A23 2.10403 -0.00004 -0.00001 -0.00012 -0.00013 2.10390 A24 2.08414 0.00000 0.00001 -0.00006 -0.00005 2.08410 A25 2.09496 0.00004 0.00001 0.00017 0.00018 2.09514 D1 3.12452 -0.00048 -0.00057 0.00024 -0.00032 3.12420 D2 -0.02021 0.00046 0.00039 0.00023 0.00062 -0.01960 D3 -0.01235 -0.00055 -0.00060 0.00043 -0.00016 -0.01251 D4 3.12611 0.00040 0.00036 0.00042 0.00078 3.12688 D5 0.01332 -0.00017 -0.00012 0.00005 -0.00007 0.01325 D6 -3.13878 -0.00012 -0.00009 0.00012 0.00003 -3.13875 D7 -3.13313 -0.00011 -0.00009 -0.00015 -0.00024 -3.13337 D8 -0.00205 -0.00005 -0.00006 -0.00007 -0.00013 -0.00218 D9 2.69266 0.00312 0.00000 0.00000 0.00000 2.69266 D10 -0.44565 0.00213 -0.00100 0.00001 -0.00098 -0.44664 D11 0.01532 -0.00048 -0.00042 -0.00048 -0.00091 0.01442 D12 -3.13376 -0.00042 -0.00040 -0.00053 -0.00093 -3.13470 D13 -3.12966 0.00055 0.00060 -0.00049 0.00011 -3.12955 D14 0.00443 0.00060 0.00063 -0.00055 0.00009 0.00452 D15 -2.93266 -0.00003 0.00048 -0.00538 -0.00490 -2.93756 D16 -0.85529 -0.00003 0.00048 -0.00551 -0.00503 -0.86032 D17 1.28201 -0.00002 0.00049 -0.00526 -0.00477 1.27724 D18 -0.00357 0.00020 0.00020 0.00046 0.00066 -0.00291 D19 3.13740 0.00013 0.00011 0.00013 0.00024 3.13764 D20 -3.13775 0.00015 0.00017 0.00051 0.00069 -3.13706 D21 0.00322 0.00007 0.00008 0.00018 0.00026 0.00348 D22 -0.00335 0.00009 0.00007 -0.00018 -0.00012 -0.00347 D23 -3.14061 -0.00004 -0.00005 -0.00022 -0.00026 -3.14088 D24 3.13887 0.00016 0.00016 0.00015 0.00031 3.13918 D25 0.00161 0.00004 0.00004 0.00012 0.00016 0.00177 D26 -0.00154 -0.00010 -0.00011 -0.00007 -0.00018 -0.00172 D27 -3.13256 -0.00015 -0.00014 -0.00015 -0.00028 -3.13284 D28 3.13572 0.00003 0.00001 -0.00004 -0.00003 3.13569 D29 0.00471 -0.00003 -0.00002 -0.00012 -0.00014 0.00457 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007612 0.001800 NO RMS Displacement 0.002148 0.001200 NO Predicted change in Energy=-4.110315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201700 -0.759508 -0.433715 2 6 0 0.216531 -0.340057 0.830781 3 8 0 1.520293 -0.599698 1.153723 4 6 0 2.149841 0.239989 2.113363 5 6 0 -0.680961 0.305937 1.680486 6 6 0 -1.994845 0.511384 1.264032 7 6 0 -2.419724 0.084055 0.013018 8 6 0 -1.513734 -0.553932 -0.832734 9 1 0 0.515369 -1.246771 -1.082576 10 1 0 -1.829396 -0.885454 -1.815078 11 1 0 -3.442241 0.248018 -0.303583 12 1 0 -2.687894 1.010826 1.931064 13 1 0 -0.370568 0.642504 2.660436 14 1 0 3.211515 0.004946 2.067224 15 1 0 1.995858 1.295707 1.871909 16 1 0 1.786950 0.042056 3.126585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396355 0.000000 3 O 2.347501 1.368029 0.000000 4 C 3.607817 2.391476 1.422080 0.000000 5 C 2.415515 1.394560 2.437863 2.864467 0.000000 6 C 2.777206 2.408908 3.688206 4.239509 1.393532 7 C 2.414705 2.792570 4.158421 5.031569 2.419293 8 C 1.386690 2.409739 3.626765 4.767764 2.783731 9 H 1.082882 2.138310 2.535668 3.885355 3.387716 10 H 2.138555 3.388782 4.485070 5.703823 3.867465 11 H 3.396048 3.875464 5.241098 6.092049 3.400669 12 H 3.861013 3.386914 4.572405 4.902152 2.141830 13 H 3.401164 2.158181 2.718199 2.610319 1.081629 14 H 4.299898 3.258489 2.015021 1.088359 3.923205 15 H 3.790655 2.631668 2.081949 1.093870 2.860358 16 H 4.156077 2.807658 2.091684 1.094298 2.872529 6 7 8 9 10 6 C 0.000000 7 C 1.388585 0.000000 8 C 2.400581 1.393966 0.000000 9 H 3.859902 3.403850 2.158635 0.000000 10 H 3.385180 2.151829 1.083766 2.482948 0.000000 11 H 2.149821 1.082894 2.154591 4.301616 2.484079 12 H 1.083832 2.147026 3.386104 4.943649 4.285613 13 H 2.146022 3.394073 3.865297 4.285368 4.949046 14 H 5.292237 5.994737 5.572260 4.330963 6.424629 15 H 4.112224 4.941755 4.801405 4.169535 5.743161 16 H 4.241621 5.233754 5.189020 4.582034 6.193406 11 12 13 14 15 11 H 0.000000 12 H 2.478823 0.000000 13 H 4.286747 2.457162 0.000000 14 H 7.067692 5.986097 3.686421 0.000000 15 H 5.950070 4.692780 2.578453 1.783825 0.000000 16 H 6.257229 4.732020 2.287513 1.775672 1.785916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0289477 1.5631550 1.2133726 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9439267010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.94D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000001 0.000471 -0.000151 Rot= 1.000000 -0.000100 -0.000040 -0.000087 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) = -346.875752679 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000617884 -0.001945941 0.000855518 2 6 0.000554844 0.002189811 -0.000437662 3 8 0.000719299 0.001121269 -0.002027267 4 6 -0.000675695 -0.001350516 0.001612158 5 6 -0.000004029 -0.000002732 -0.000007712 6 6 0.000012907 -0.000006478 0.000005402 7 6 -0.000005372 0.000010333 0.000002096 8 6 0.000007742 0.000002521 -0.000019480 9 1 -0.000001279 0.000005466 -0.000010904 10 1 0.000004800 0.000012242 -0.000002365 11 1 0.000000024 0.000015984 0.000008547 12 1 -0.000003613 0.000001108 0.000000030 13 1 -0.000000555 -0.000005810 0.000004429 14 1 0.000004274 -0.000014504 0.000004553 15 1 -0.000001938 -0.000010280 0.000006733 16 1 0.000006474 -0.000022473 0.000005924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189811 RMS 0.000660833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003113944 RMS 0.000484017 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 19 out of 43 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= -3.63D-07 DEPred=-4.11D-07 R= 8.83D-01 Trust test= 8.83D-01 RLast= 8.85D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00549 0.01797 0.01989 0.02155 0.02200 Eigenvalues --- 0.02258 0.02306 0.02508 0.02667 0.02875 Eigenvalues --- 0.09603 0.10301 0.12149 0.12295 0.13043 Eigenvalues --- 0.15289 0.15919 0.15981 0.18036 0.19067 Eigenvalues --- 0.19455 0.21406 0.21690 0.23816 0.26900 Eigenvalues --- 0.31737 0.32722 0.33997 0.34613 0.35375 Eigenvalues --- 0.35537 0.35709 0.35880 0.35934 0.36209 Eigenvalues --- 0.40234 0.42621 0.46066 0.48237 0.48825 Eigenvalues --- 0.520041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.23672109D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89318 0.10682 Iteration 1 RMS(Cart)= 0.00043982 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000024 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 2.63873 0.00000 0.00000 0.00001 0.00001 2.63874 R2 2.62046 -0.00001 0.00001 -0.00003 -0.00002 2.62045 R3 2.04635 0.00000 -0.00001 0.00002 0.00001 2.04637 R4 2.58520 0.00000 0.00000 -0.00002 -0.00003 2.58517 R5 2.63534 0.00000 0.00001 -0.00002 -0.00001 2.63533 R6 2.68734 0.00000 -0.00001 0.00000 0.00000 2.68734 R7 2.05670 0.00000 0.00000 0.00002 0.00002 2.05672 R8 2.06711 0.00000 -0.00001 0.00000 -0.00001 2.06711 R9 2.06792 0.00000 0.00000 0.00003 0.00002 2.06795 R10 2.63339 -0.00001 0.00001 -0.00002 -0.00001 2.63338 R11 2.04398 0.00000 0.00000 0.00001 0.00001 2.04399 R12 2.62405 0.00000 0.00000 0.00000 0.00000 2.62404 R13 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R14 2.63421 0.00001 -0.00001 0.00003 0.00002 2.63424 R15 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 R16 2.04802 0.00000 0.00001 -0.00001 -0.00001 2.04801 A1 2.09374 0.00001 -0.00002 0.00007 0.00005 2.09379 A2 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A3 2.11861 -0.00001 0.00003 -0.00008 -0.00005 2.11856 A4 2.02885 0.00000 -0.00006 0.00008 0.00002 2.02888 A5 2.09226 0.00000 0.00002 -0.00005 -0.00003 2.09224 A6 2.16207 0.00001 0.00004 -0.00004 0.00000 2.16207 A7 2.05910 0.00001 0.00003 0.00001 0.00004 2.05915 A8 1.85013 0.00000 0.00001 0.00001 0.00002 1.85015 A9 1.93756 0.00000 -0.00002 0.00005 0.00003 1.93759 A10 1.95111 0.00000 0.00000 -0.00006 -0.00006 1.95105 A11 1.91388 0.00000 0.00001 0.00001 0.00003 1.91390 A12 1.90041 -0.00001 0.00000 -0.00006 -0.00006 1.90035 A13 1.90950 0.00000 -0.00001 0.00005 0.00004 1.90954 A14 2.08632 0.00000 -0.00001 0.00000 -0.00001 2.08631 A15 2.10770 0.00000 0.00003 -0.00003 0.00000 2.10770 A16 2.08915 0.00000 -0.00002 0.00003 0.00001 2.08916 A17 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A18 2.07934 0.00000 -0.00002 0.00005 0.00003 2.07938 A19 2.09511 -0.00001 0.00002 -0.00008 -0.00006 2.09505 A20 2.08127 0.00000 0.00000 -0.00001 0.00000 2.08127 A21 2.10102 -0.00001 0.00002 -0.00008 -0.00006 2.10095 A22 2.10089 0.00001 -0.00002 0.00009 0.00007 2.10096 A23 2.10390 -0.00001 0.00001 -0.00005 -0.00004 2.10386 A24 2.08410 0.00000 0.00001 -0.00003 -0.00002 2.08407 A25 2.09514 0.00001 -0.00002 0.00008 0.00006 2.09520 D1 3.12420 -0.00047 0.00003 -0.00003 0.00000 3.12420 D2 -0.01960 0.00045 -0.00007 0.00004 -0.00003 -0.01962 D3 -0.01251 -0.00054 0.00002 0.00002 0.00004 -0.01247 D4 3.12688 0.00038 -0.00008 0.00009 0.00001 3.12689 D5 0.01325 -0.00017 0.00001 0.00002 0.00003 0.01328 D6 -3.13875 -0.00012 0.00000 0.00005 0.00004 -3.13871 D7 -3.13337 -0.00010 0.00003 -0.00003 -0.00001 -3.13337 D8 -0.00218 -0.00005 0.00001 -0.00001 0.00000 -0.00218 D9 2.69266 0.00311 0.00000 0.00000 0.00000 2.69266 D10 -0.44664 0.00215 0.00010 -0.00007 0.00003 -0.44660 D11 0.01442 -0.00045 0.00010 -0.00009 0.00001 0.01443 D12 -3.13470 -0.00040 0.00010 -0.00007 0.00003 -3.13466 D13 -3.12955 0.00054 -0.00001 -0.00001 -0.00002 -3.12957 D14 0.00452 0.00060 -0.00001 0.00001 0.00000 0.00452 D15 -2.93756 0.00000 0.00052 0.00054 0.00106 -2.93650 D16 -0.86032 0.00001 0.00054 0.00058 0.00112 -0.85920 D17 1.27724 0.00001 0.00051 0.00064 0.00115 1.27839 D18 -0.00291 0.00018 -0.00007 0.00007 0.00000 -0.00291 D19 3.13764 0.00012 -0.00003 0.00007 0.00004 3.13768 D20 -3.13706 0.00013 -0.00007 0.00006 -0.00002 -3.13708 D21 0.00348 0.00007 -0.00003 0.00005 0.00002 0.00351 D22 -0.00347 0.00009 0.00001 -0.00001 0.00000 -0.00346 D23 -3.14088 -0.00003 0.00003 -0.00002 0.00001 -3.14087 D24 3.13918 0.00015 -0.00003 -0.00001 -0.00004 3.13914 D25 0.00177 0.00003 -0.00002 -0.00002 -0.00003 0.00174 D26 -0.00172 -0.00009 0.00002 -0.00004 -0.00002 -0.00174 D27 -3.13284 -0.00015 0.00003 -0.00006 -0.00003 -3.13287 D28 3.13569 0.00003 0.00000 -0.00003 -0.00003 3.13566 D29 0.00457 -0.00003 0.00001 -0.00005 -0.00004 0.00453 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001641 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-1.845705D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3867 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.368 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3946 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4221 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0939 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0943 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0816 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3886 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.394 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.9626 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6493 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3875 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.2447 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8778 -DE/DX = 0.0 ! ! A6 A(3,2,5) 123.8773 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.978 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0047 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.0141 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.7903 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.657 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.8856 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4064 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.5371 -DE/DX = 0.0 ! ! A15 A(2,5,13) 120.7623 -DE/DX = 0.0 ! ! A16 A(6,5,13) 119.6992 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.8213 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.1376 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0411 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.2481 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.3794 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.372 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.5448 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.4099 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0426 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.0034 -DE/DX = -0.0005 ! ! D2 D(8,1,2,5) -1.1227 -DE/DX = 0.0004 ! ! D3 D(9,1,2,3) -0.7167 -DE/DX = -0.0005 ! ! D4 D(9,1,2,5) 179.1572 -DE/DX = 0.0004 ! ! D5 D(2,1,8,7) 0.7592 -DE/DX = -0.0002 ! ! D6 D(2,1,8,10) -179.8372 -DE/DX = -0.0001 ! ! D7 D(9,1,8,7) -179.5286 -DE/DX = -0.0001 ! ! D8 D(9,1,8,10) -0.125 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 154.278 -DE/DX = 0.0031 ! ! D10 D(5,2,3,4) -25.5903 -DE/DX = 0.0022 ! ! D11 D(1,2,5,6) 0.8261 -DE/DX = -0.0004 ! ! D12 D(1,2,5,13) -179.6048 -DE/DX = -0.0004 ! ! D13 D(3,2,5,6) -179.3101 -DE/DX = 0.0005 ! ! D14 D(3,2,5,13) 0.2589 -DE/DX = 0.0006 ! ! D15 D(2,3,4,14) -168.3098 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -49.2926 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 73.1802 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.1668 -DE/DX = 0.0002 ! ! D19 D(2,5,6,12) 179.7733 -DE/DX = 0.0001 ! ! D20 D(13,5,6,7) -179.7405 -DE/DX = 0.0001 ! ! D21 D(13,5,6,12) 0.1996 -DE/DX = 0.0001 ! ! D22 D(5,6,7,8) -0.1986 -DE/DX = 0.0001 ! ! D23 D(5,6,7,11) -179.9589 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.8619 -DE/DX = 0.0002 ! ! D25 D(12,6,7,11) 0.1015 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.0986 -DE/DX = -0.0001 ! ! D27 D(6,7,8,10) -179.4985 -DE/DX = -0.0001 ! ! D28 D(11,7,8,1) 179.6618 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.2619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03753133 RMS(Int)= 0.01145932 Iteration 2 RMS(Cart)= 0.00113397 RMS(Int)= 0.01142936 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.01142936 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01142936 Iteration 1 RMS(Cart)= 0.01531724 RMS(Int)= 0.00467172 Iteration 2 RMS(Cart)= 0.00625991 RMS(Int)= 0.00520509 Iteration 3 RMS(Cart)= 0.00255685 RMS(Int)= 0.00568172 Iteration 4 RMS(Cart)= 0.00104439 RMS(Int)= 0.00590836 Iteration 5 RMS(Cart)= 0.00042662 RMS(Int)= 0.00600553 Iteration 6 RMS(Cart)= 0.00017428 RMS(Int)= 0.00604595 Iteration 7 RMS(Cart)= 0.00007119 RMS(Int)= 0.00606258 Iteration 8 RMS(Cart)= 0.00002908 RMS(Int)= 0.00606939 Iteration 9 RMS(Cart)= 0.00001188 RMS(Int)= 0.00607217 Iteration 10 RMS(Cart)= 0.00000485 RMS(Int)= 0.00607331 Iteration 11 RMS(Cart)= 0.00000198 RMS(Int)= 0.00607378 Iteration 12 RMS(Cart)= 0.00000081 RMS(Int)= 0.00607397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205283 -0.753698 -0.452641 2 6 0 0.237781 -0.283049 0.785365 3 8 0 1.545253 -0.537874 1.096900 4 6 0 2.141571 0.219333 2.143050 5 6 0 -0.655185 0.358758 1.643203 6 6 0 -1.981321 0.531786 1.251436 7 6 0 -2.426199 0.067073 0.020960 8 6 0 -1.529230 -0.580419 -0.826972 9 1 0 0.503475 -1.252096 -1.102198 10 1 0 -1.862017 -0.947033 -1.791087 11 1 0 -3.458507 0.204749 -0.275901 12 1 0 -2.668832 1.033032 1.922840 13 1 0 -0.330930 0.719169 2.610136 14 1 0 3.210040 0.019930 2.086010 15 1 0 1.959106 1.289551 2.006270 16 1 0 1.775572 -0.089212 3.127563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396594 0.000000 3 O 2.347772 1.368019 0.000000 4 C 3.632097 2.391677 1.422459 0.000000 5 C 2.415063 1.394701 2.438099 2.844492 0.000000 6 C 2.776807 2.409480 3.688466 4.229757 1.393577 7 C 2.414628 2.793509 4.158851 5.038946 2.419348 8 C 1.386718 2.410475 3.627057 4.789094 2.783482 9 H 1.082896 2.138349 2.536029 3.921747 3.387413 10 H 2.138594 3.389414 4.485239 5.732937 3.867283 11 H 3.396074 3.876438 5.241535 6.100198 3.400778 12 H 3.860619 3.387375 4.572574 4.883705 2.141872 13 H 3.400842 2.158162 2.718475 2.565398 1.081664 14 H 4.325238 3.258497 2.015192 1.088412 3.905234 15 H 3.860789 2.631851 2.082718 1.094243 2.798698 16 H 4.145261 2.808606 2.092352 1.094724 2.883154 6 7 8 9 10 6 C 0.000000 7 C 1.388506 0.000000 8 C 2.400243 1.393839 0.000000 9 H 3.859539 3.403628 2.158423 0.000000 10 H 3.384980 2.151796 1.083822 2.482576 0.000000 11 H 2.149835 1.082931 2.154594 4.301449 2.484183 12 H 1.083836 2.146880 3.385761 4.943297 4.285423 13 H 2.145919 3.393997 3.865044 4.285271 4.948861 14 H 5.282872 6.002820 5.595227 4.371295 6.456985 15 H 4.083007 4.966570 4.867499 4.270996 5.832942 16 H 4.244965 5.227838 5.177002 4.567429 6.177461 11 12 13 14 15 11 H 0.000000 12 H 2.478730 0.000000 13 H 4.286674 2.456964 0.000000 14 H 7.076885 5.967758 3.647207 0.000000 15 H 5.977929 4.635792 2.436033 1.784133 0.000000 16 H 6.250244 4.739568 2.314856 1.776076 1.786608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0523189 1.5636966 1.2086375 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9419479352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.82D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.003723 0.025254 -0.026697 Rot= 0.999996 0.000859 -0.001835 -0.002002 Ang= 0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876321168 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000124589 -0.000434614 -0.000156725 2 6 -0.000511096 -0.002814811 0.002349368 3 8 0.000308374 0.003078390 -0.002039280 4 6 -0.000281123 -0.001074951 0.000484946 5 6 0.000411831 0.001275574 -0.000140682 6 6 -0.000083616 0.000094836 -0.000402028 7 6 -0.000337065 0.000048118 0.000372693 8 6 0.000667704 0.000324488 -0.000137611 9 1 -0.000030628 -0.000105960 -0.000022913 10 1 0.000058903 -0.000054388 0.000074724 11 1 0.000025755 0.000000791 0.000028296 12 1 0.000027385 -0.000007735 0.000022830 13 1 -0.000297124 -0.000005360 -0.000128290 14 1 -0.000095773 0.000029648 -0.000081841 15 1 0.000450467 -0.000258589 0.000137290 16 1 -0.000438583 -0.000095438 -0.000360776 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078390 RMS 0.000825645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001972988 RMS 0.000449801 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 20 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00549 0.01797 0.01989 0.02155 0.02200 Eigenvalues --- 0.02259 0.02305 0.02508 0.02667 0.02875 Eigenvalues --- 0.09602 0.10301 0.12149 0.12292 0.13042 Eigenvalues --- 0.15290 0.15919 0.15981 0.18037 0.19066 Eigenvalues --- 0.19453 0.21408 0.21688 0.23807 0.26896 Eigenvalues --- 0.31734 0.32720 0.33996 0.34613 0.35375 Eigenvalues --- 0.35537 0.35708 0.35880 0.35934 0.36209 Eigenvalues --- 0.40234 0.42620 0.46063 0.48236 0.48825 Eigenvalues --- 0.520021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.56942158D-04 EMin= 5.48668898D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01531012 RMS(Int)= 0.00026974 Iteration 2 RMS(Cart)= 0.00037430 RMS(Int)= 0.00007697 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00007697 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63918 -0.00003 0.00000 0.00134 0.00138 2.64056 R2 2.62052 -0.00041 0.00000 -0.00160 -0.00160 2.61891 R3 2.04638 0.00004 0.00000 -0.00005 -0.00005 2.04632 R4 2.58518 -0.00080 0.00000 -0.00262 -0.00262 2.58256 R5 2.63560 0.00034 0.00000 0.00002 0.00005 2.63566 R6 2.68806 -0.00075 0.00000 -0.00375 -0.00375 2.68431 R7 2.05680 -0.00010 0.00000 -0.00054 -0.00054 2.05626 R8 2.06782 -0.00034 0.00000 -0.00035 -0.00035 2.06747 R9 2.06873 -0.00015 0.00000 -0.00081 -0.00081 2.06792 R10 2.63348 0.00012 0.00000 0.00135 0.00135 2.63482 R11 2.04405 -0.00021 0.00000 -0.00080 -0.00080 2.04325 R12 2.62390 -0.00020 0.00000 -0.00119 -0.00122 2.62267 R13 2.04815 -0.00001 0.00000 0.00003 0.00003 2.04818 R14 2.63397 0.00031 0.00000 0.00128 0.00125 2.63522 R15 2.04644 -0.00003 0.00000 -0.00013 -0.00013 2.04631 R16 2.04813 -0.00007 0.00000 -0.00005 -0.00005 2.04807 A1 2.09447 -0.00010 0.00000 -0.00030 -0.00024 2.09423 A2 2.07052 0.00010 0.00000 -0.00028 -0.00031 2.07021 A3 2.11819 0.00000 0.00000 0.00058 0.00055 2.11874 A4 2.02896 -0.00125 0.00000 -0.00617 -0.00651 2.02244 A5 2.09115 0.00015 0.00000 0.00075 0.00054 2.09169 A6 2.16225 0.00112 0.00000 0.00714 0.00680 2.16905 A7 2.05894 0.00105 0.00000 0.00509 0.00509 2.06403 A8 1.84987 -0.00003 0.00000 -0.00102 -0.00102 1.84885 A9 1.93778 0.00056 0.00000 0.00154 0.00154 1.93932 A10 1.95112 -0.00076 0.00000 -0.00127 -0.00127 1.94985 A11 1.91381 -0.00021 0.00000 -0.00134 -0.00134 1.91247 A12 1.90043 0.00036 0.00000 0.00219 0.00219 1.90263 A13 1.90956 0.00009 0.00000 -0.00012 -0.00012 1.90945 A14 2.08690 -0.00022 0.00000 -0.00149 -0.00144 2.08547 A15 2.10741 0.00037 0.00000 0.00396 0.00393 2.11134 A16 2.08886 -0.00014 0.00000 -0.00247 -0.00250 2.08636 A17 2.10885 0.00008 0.00000 0.00128 0.00127 2.11012 A18 2.07934 -0.00007 0.00000 -0.00151 -0.00151 2.07783 A19 2.09498 -0.00001 0.00000 0.00025 0.00025 2.09523 A20 2.08105 -0.00005 0.00000 -0.00064 -0.00068 2.08037 A21 2.10111 0.00001 0.00000 0.00057 0.00058 2.10169 A22 2.10103 0.00004 0.00000 0.00008 0.00009 2.10113 A23 2.10392 0.00015 0.00000 0.00050 0.00050 2.10442 A24 2.08404 -0.00014 0.00000 -0.00031 -0.00031 2.08373 A25 2.09520 -0.00001 0.00000 -0.00019 -0.00019 2.09501 D1 3.10143 0.00049 0.00000 0.02760 0.02743 3.12886 D2 0.00185 -0.00016 0.00000 -0.01652 -0.01651 -0.01466 D3 -0.03846 0.00047 0.00000 0.02888 0.02874 -0.00972 D4 -3.13804 -0.00018 0.00000 -0.01524 -0.01520 3.12994 D5 0.00496 0.00000 0.00000 0.00443 0.00439 0.00935 D6 3.13865 0.00007 0.00000 0.00462 0.00462 -3.13991 D7 -3.13838 0.00002 0.00000 0.00312 0.00305 -3.13533 D8 -0.00469 0.00009 0.00000 0.00331 0.00328 -0.00141 D9 2.84225 0.00132 0.00000 0.00000 0.00000 2.84225 D10 -0.34326 0.00197 0.00000 0.04593 0.04593 -0.29732 D11 -0.00723 0.00020 0.00000 0.01878 0.01879 0.01155 D12 3.12938 0.00022 0.00000 0.01718 0.01721 -3.13660 D13 -3.10343 -0.00044 0.00000 -0.02854 -0.02870 -3.13214 D14 0.03318 -0.00042 0.00000 -0.03015 -0.03028 0.00290 D15 -2.93645 -0.00033 0.00000 -0.06431 -0.06431 -3.00075 D16 -0.85932 -0.00031 0.00000 -0.06569 -0.06569 -0.92501 D17 1.27848 -0.00033 0.00000 -0.06564 -0.06564 1.21284 D18 0.00593 -0.00006 0.00000 -0.00910 -0.00912 -0.00319 D19 -3.13975 -0.00006 0.00000 -0.00516 -0.00516 3.13828 D20 -3.13073 -0.00009 0.00000 -0.00753 -0.00759 -3.13832 D21 0.00677 -0.00008 0.00000 -0.00359 -0.00362 0.00315 D22 0.00080 -0.00010 0.00000 -0.00296 -0.00294 -0.00214 D23 3.14078 -0.00001 0.00000 0.00185 0.00186 -3.14055 D24 -3.13667 -0.00011 0.00000 -0.00692 -0.00694 3.13958 D25 0.00331 -0.00001 0.00000 -0.00212 -0.00214 0.00117 D26 -0.00627 0.00013 0.00000 0.00531 0.00532 -0.00095 D27 -3.13991 0.00006 0.00000 0.00511 0.00509 -3.13482 D28 3.13693 0.00004 0.00000 0.00050 0.00052 3.13745 D29 0.00329 -0.00003 0.00000 0.00031 0.00029 0.00358 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.069461 0.001800 NO RMS Displacement 0.015403 0.001200 NO Predicted change in Energy=-1.310603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205208 -0.753307 -0.450050 2 6 0 0.233214 -0.293913 0.794639 3 8 0 1.548674 -0.523283 1.085554 4 6 0 2.144750 0.222241 2.137520 5 6 0 -0.658543 0.354930 1.648480 6 6 0 -1.985003 0.525840 1.254353 7 6 0 -2.428130 0.062636 0.023406 8 6 0 -1.527642 -0.579183 -0.826194 9 1 0 0.506599 -1.244600 -1.101637 10 1 0 -1.857570 -0.940689 -1.793185 11 1 0 -3.459844 0.200447 -0.275190 12 1 0 -2.672662 1.028302 1.924719 13 1 0 -0.337713 0.721790 2.613655 14 1 0 3.207877 -0.006709 2.100674 15 1 0 1.995863 1.296415 1.992808 16 1 0 1.750633 -0.070917 3.115382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397322 0.000000 3 O 2.342455 1.366631 0.000000 4 C 3.628983 2.392429 1.420473 0.000000 5 C 2.416098 1.394730 2.441302 2.848723 0.000000 6 C 2.776487 2.409111 3.689991 4.234031 1.394289 7 C 2.414810 2.793686 4.157696 5.040455 2.420277 8 C 1.385870 2.410206 3.622379 4.786685 2.784225 9 H 1.082868 2.138786 2.527849 3.915009 3.388096 10 H 2.137620 3.389178 4.479270 5.728997 3.867990 11 H 3.396009 3.876545 5.240293 6.101895 3.401714 12 H 3.860309 3.386657 4.575073 4.889016 2.141591 13 H 3.402904 2.160192 2.728325 2.576602 1.081241 14 H 4.325824 3.261416 2.012528 1.088124 3.909535 15 H 3.874743 2.659264 2.081919 1.094056 2.837399 16 H 4.123502 2.781750 2.089407 1.094296 2.852591 6 7 8 9 10 6 C 0.000000 7 C 1.387859 0.000000 8 C 2.399778 1.394500 0.000000 9 H 3.859175 3.404001 2.157959 0.000000 10 H 3.384440 2.152255 1.083794 2.481914 0.000000 11 H 2.149544 1.082860 2.155187 4.301610 2.484709 12 H 1.083851 2.146462 3.385647 4.942936 4.285337 13 H 2.144682 3.393187 3.865362 4.287534 4.949145 14 H 5.288277 6.007031 5.596376 4.368532 6.457027 15 H 4.121456 4.997247 4.886689 4.272031 5.846992 16 H 4.215984 5.200020 5.151839 4.550648 6.153832 11 12 13 14 15 11 H 0.000000 12 H 2.478830 0.000000 13 H 4.285432 2.453685 0.000000 14 H 7.081394 5.973520 3.655827 0.000000 15 H 6.009135 4.676714 2.482181 1.782903 0.000000 16 H 6.222434 4.710785 2.289389 1.776884 1.786031 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0520262 1.5638887 1.2086408 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9773796358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.84D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.003000 0.003283 -0.000043 Rot= 0.999999 -0.000725 -0.000647 -0.001215 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876444956 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000571604 -0.001303692 0.000738791 2 6 0.000416849 0.001397758 -0.000553428 3 8 0.000394382 0.001023609 -0.001247892 4 6 -0.000473460 -0.001030007 0.001055409 5 6 0.000052926 -0.000071284 -0.000069228 6 6 0.000058364 0.000043729 0.000010981 7 6 -0.000016641 0.000002300 0.000013516 8 6 0.000035570 -0.000044564 -0.000092016 9 1 -0.000005186 -0.000018393 -0.000018565 10 1 0.000012879 0.000013897 0.000009180 11 1 -0.000001406 0.000016221 0.000024960 12 1 -0.000011454 -0.000002750 -0.000013207 13 1 0.000113145 0.000012082 0.000043184 14 1 0.000035375 0.000011044 0.000030579 15 1 -0.000016280 0.000039048 0.000031017 16 1 -0.000023460 -0.000088998 0.000036718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397758 RMS 0.000461605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002347538 RMS 0.000375955 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 20 out of 43 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= -1.24D-04 DEPred=-1.31D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.0624D+00 4.2308D-01 Trust test= 9.45D-01 RLast= 1.41D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.01794 0.01989 0.02133 0.02200 Eigenvalues --- 0.02254 0.02304 0.02389 0.02654 0.02866 Eigenvalues --- 0.09603 0.10303 0.12173 0.12301 0.13043 Eigenvalues --- 0.15307 0.15922 0.15983 0.18014 0.19004 Eigenvalues --- 0.19480 0.21407 0.21720 0.23831 0.27447 Eigenvalues --- 0.31812 0.32955 0.34017 0.34611 0.35375 Eigenvalues --- 0.35537 0.35712 0.35888 0.35971 0.36224 Eigenvalues --- 0.40253 0.42634 0.46066 0.48270 0.48848 Eigenvalues --- 0.520051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.26005901D-06 EMin= 6.01727672D-03 Quartic linear search produced a step of -0.03629. Iteration 1 RMS(Cart)= 0.00425326 RMS(Int)= 0.00001633 Iteration 2 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64056 0.00000 -0.00005 -0.00006 -0.00011 2.64044 R2 2.61891 -0.00004 0.00006 -0.00012 -0.00006 2.61886 R3 2.04632 0.00002 0.00000 0.00008 0.00008 2.04640 R4 2.58256 -0.00010 0.00010 -0.00031 -0.00021 2.58235 R5 2.63566 -0.00017 0.00000 -0.00021 -0.00021 2.63545 R6 2.68431 0.00011 0.00014 0.00034 0.00048 2.68478 R7 2.05626 0.00003 0.00002 0.00006 0.00008 2.05633 R8 2.06747 0.00005 0.00001 0.00002 0.00004 2.06750 R9 2.06792 0.00006 0.00003 0.00016 0.00019 2.06811 R10 2.63482 -0.00003 -0.00005 -0.00003 -0.00008 2.63475 R11 2.04325 0.00008 0.00003 0.00012 0.00015 2.04340 R12 2.62267 0.00002 0.00004 -0.00002 0.00002 2.62269 R13 2.04818 0.00000 0.00000 -0.00002 -0.00002 2.04816 R14 2.63522 0.00004 -0.00005 0.00016 0.00011 2.63534 R15 2.04631 0.00000 0.00000 -0.00001 -0.00001 2.04630 R16 2.04807 -0.00002 0.00000 -0.00007 -0.00006 2.04801 A1 2.09423 0.00003 0.00001 0.00011 0.00012 2.09435 A2 2.07021 0.00000 0.00001 0.00020 0.00021 2.07042 A3 2.11874 -0.00003 -0.00002 -0.00031 -0.00033 2.11841 A4 2.02244 0.00038 0.00024 0.00130 0.00155 2.02400 A5 2.09169 0.00002 -0.00002 -0.00008 -0.00009 2.09160 A6 2.16905 -0.00039 -0.00025 -0.00123 -0.00147 2.16758 A7 2.06403 -0.00039 -0.00018 -0.00096 -0.00115 2.06288 A8 1.84885 0.00007 0.00004 0.00040 0.00044 1.84928 A9 1.93932 0.00005 -0.00006 0.00049 0.00044 1.93976 A10 1.94985 -0.00010 0.00005 -0.00102 -0.00097 1.94888 A11 1.91247 -0.00001 0.00005 -0.00005 0.00000 1.91247 A12 1.90263 -0.00002 -0.00008 0.00004 -0.00004 1.90258 A13 1.90945 0.00001 0.00000 0.00014 0.00015 1.90959 A14 2.08547 0.00002 0.00005 0.00012 0.00017 2.08564 A15 2.11134 -0.00010 -0.00014 -0.00068 -0.00082 2.11052 A16 2.08636 0.00008 0.00009 0.00056 0.00065 2.08701 A17 2.11012 0.00000 -0.00005 -0.00007 -0.00011 2.11001 A18 2.07783 0.00002 0.00005 0.00021 0.00027 2.07810 A19 2.09523 -0.00002 -0.00001 -0.00015 -0.00015 2.09508 A20 2.08037 0.00000 0.00002 -0.00001 0.00002 2.08038 A21 2.10169 -0.00002 -0.00002 -0.00014 -0.00016 2.10153 A22 2.10113 0.00003 0.00000 0.00015 0.00014 2.10127 A23 2.10442 -0.00006 -0.00002 -0.00009 -0.00011 2.10431 A24 2.08373 0.00002 0.00001 -0.00007 -0.00006 2.08367 A25 2.09501 0.00004 0.00001 0.00016 0.00017 2.09518 D1 3.12886 -0.00033 -0.00100 0.00220 0.00121 3.13007 D2 -0.01466 0.00031 0.00060 -0.00119 -0.00059 -0.01525 D3 -0.00972 -0.00037 -0.00104 0.00273 0.00170 -0.00803 D4 3.12994 0.00028 0.00055 -0.00066 -0.00011 3.12983 D5 0.00935 -0.00011 -0.00016 0.00065 0.00050 0.00985 D6 -3.13991 -0.00008 -0.00017 0.00046 0.00029 -3.13962 D7 -3.13533 -0.00008 -0.00011 0.00011 0.00000 -3.13533 D8 -0.00141 -0.00004 -0.00012 -0.00009 -0.00020 -0.00162 D9 2.84225 0.00235 0.00000 0.00000 0.00000 2.84225 D10 -0.29732 0.00167 -0.00167 0.00356 0.00189 -0.29543 D11 0.01155 -0.00033 -0.00068 0.00079 0.00011 0.01166 D12 -3.13660 -0.00027 -0.00062 0.00139 0.00076 -3.13583 D13 -3.13214 0.00037 0.00104 -0.00290 -0.00185 -3.13399 D14 0.00290 0.00044 0.00110 -0.00230 -0.00120 0.00170 D15 -3.00075 0.00001 0.00233 0.00602 0.00835 -2.99240 D16 -0.92501 0.00007 0.00238 0.00646 0.00885 -0.91616 D17 1.21284 0.00005 0.00238 0.00628 0.00866 1.22150 D18 -0.00319 0.00015 0.00033 0.00015 0.00048 -0.00271 D19 3.13828 0.00009 0.00019 -0.00006 0.00012 3.13840 D20 -3.13832 0.00009 0.00028 -0.00044 -0.00016 -3.13848 D21 0.00315 0.00003 0.00013 -0.00065 -0.00052 0.00263 D22 -0.00214 0.00005 0.00011 -0.00068 -0.00058 -0.00272 D23 -3.14055 -0.00003 -0.00007 -0.00036 -0.00042 -3.14097 D24 3.13958 0.00010 0.00025 -0.00047 -0.00022 3.13936 D25 0.00117 0.00002 0.00008 -0.00014 -0.00006 0.00111 D26 -0.00095 -0.00007 -0.00019 0.00028 0.00009 -0.00087 D27 -3.13482 -0.00010 -0.00018 0.00048 0.00029 -3.13453 D28 3.13745 0.00002 -0.00002 -0.00005 -0.00007 3.13739 D29 0.00358 -0.00002 -0.00001 0.00015 0.00014 0.00372 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.020295 0.001800 NO RMS Displacement 0.004254 0.001200 NO Predicted change in Energy=-1.811076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205521 -0.755048 -0.450421 2 6 0 0.233829 -0.295972 0.793991 3 8 0 1.549168 -0.524392 1.085680 4 6 0 2.142811 0.222566 2.138344 5 6 0 -0.656775 0.354464 1.647641 6 6 0 -1.983054 0.527258 1.253872 7 6 0 -2.427263 0.063730 0.023424 8 6 0 -1.527857 -0.579679 -0.826218 9 1 0 0.505285 -1.247611 -1.102211 10 1 0 -1.858400 -0.941260 -1.792932 11 1 0 -3.458955 0.202691 -0.274697 12 1 0 -2.669915 1.031080 1.924019 13 1 0 -0.334271 0.721503 2.612281 14 1 0 3.207648 0.002116 2.097997 15 1 0 1.985124 1.296091 1.998052 16 1 0 1.753438 -0.077535 3.116112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397262 0.000000 3 O 2.343446 1.366519 0.000000 4 C 3.629338 2.391731 1.420725 0.000000 5 C 2.415887 1.394618 2.440158 2.845323 0.000000 6 C 2.776427 2.409101 3.689288 4.230589 1.394248 7 C 2.414760 2.793666 4.157677 5.038223 2.420173 8 C 1.385839 2.410209 3.623050 4.786024 2.784131 9 H 1.082910 2.138899 2.529743 3.917155 3.388025 10 H 2.137527 3.389099 4.480146 5.728796 3.867861 11 H 3.396023 3.876520 5.240283 6.099421 3.401563 12 H 3.860241 3.386703 4.574164 4.884871 2.141712 13 H 3.402488 2.159669 2.725823 2.570892 1.081322 14 H 4.326367 3.260811 2.013095 1.088165 3.906498 15 H 3.873127 2.655458 2.082459 1.094076 2.826495 16 H 4.125131 2.783734 2.089034 1.094396 2.855198 6 7 8 9 10 6 C 0.000000 7 C 1.387870 0.000000 8 C 2.399852 1.394560 0.000000 9 H 3.859161 3.403896 2.157770 0.000000 10 H 3.384539 2.152385 1.083760 2.481523 0.000000 11 H 2.149454 1.082854 2.155323 4.301552 2.485043 12 H 1.083841 2.146371 3.385653 4.942914 4.285372 13 H 2.145109 3.393444 3.865359 4.287157 4.949107 14 H 5.285045 6.004987 5.595938 4.371031 6.457099 15 H 4.109907 4.988690 4.882217 4.274572 5.843798 16 H 4.218422 5.202205 5.153738 4.552056 6.155495 11 12 13 14 15 11 H 0.000000 12 H 2.478541 0.000000 13 H 4.285728 2.454542 0.000000 14 H 7.079089 5.969488 3.650643 0.000000 15 H 5.999908 4.663164 2.467189 1.782954 0.000000 16 H 6.224561 4.713403 2.291470 1.776972 1.786221 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0506733 1.5647670 1.2091016 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0068368007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.84D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000759 -0.001271 -0.000245 Rot= 1.000000 0.000180 0.000044 0.000184 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876446353 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000409193 -0.001469525 0.000694748 2 6 0.000367904 0.001593706 -0.000476482 3 8 0.000510815 0.001088820 -0.001313566 4 6 -0.000438672 -0.001185273 0.001075698 5 6 -0.000042429 -0.000007949 0.000004149 6 6 0.000026571 -0.000009486 0.000029243 7 6 0.000004665 0.000004097 -0.000019504 8 6 -0.000013397 0.000007350 -0.000004594 9 1 0.000001948 0.000006747 -0.000003753 10 1 -0.000002219 0.000010355 -0.000003576 11 1 0.000000118 0.000014759 0.000005350 12 1 -0.000003168 0.000002881 0.000002685 13 1 -0.000017560 -0.000006417 0.000001929 14 1 0.000001468 -0.000022311 0.000000489 15 1 0.000011432 -0.000018404 -0.000003947 16 1 0.000001718 -0.000009352 0.000011131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593706 RMS 0.000492537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002325054 RMS 0.000361805 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 20 out of 43 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= -1.40D-06 DEPred=-1.81D-06 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 1.0624D+00 4.7194D-02 Trust test= 7.71D-01 RLast= 1.57D-02 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00656 0.01795 0.01989 0.02161 0.02200 Eigenvalues --- 0.02257 0.02305 0.02539 0.02687 0.02878 Eigenvalues --- 0.09598 0.10302 0.12115 0.12276 0.13060 Eigenvalues --- 0.15342 0.15923 0.15988 0.18001 0.19027 Eigenvalues --- 0.19487 0.21400 0.21704 0.23847 0.27700 Eigenvalues --- 0.32043 0.33563 0.33968 0.34615 0.35375 Eigenvalues --- 0.35536 0.35716 0.35896 0.36010 0.36201 Eigenvalues --- 0.40223 0.42633 0.46060 0.48218 0.48906 Eigenvalues --- 0.527881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.41601902D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81095 0.18905 Iteration 1 RMS(Cart)= 0.00095138 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000019 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 2.64044 0.00000 0.00002 -0.00003 -0.00001 2.64043 R2 2.61886 0.00000 0.00001 0.00001 0.00002 2.61888 R3 2.04640 0.00000 -0.00001 0.00002 0.00001 2.04641 R4 2.58235 0.00005 0.00004 0.00005 0.00009 2.58244 R5 2.63545 0.00003 0.00004 0.00001 0.00005 2.63549 R6 2.68478 -0.00001 -0.00009 0.00005 -0.00004 2.68475 R7 2.05633 0.00000 -0.00001 0.00002 0.00001 2.05634 R8 2.06750 -0.00001 -0.00001 0.00000 -0.00001 2.06750 R9 2.06811 0.00001 -0.00004 0.00005 0.00002 2.06813 R10 2.63475 -0.00002 0.00001 -0.00007 -0.00006 2.63469 R11 2.04340 -0.00001 -0.00003 0.00002 0.00000 2.04340 R12 2.62269 0.00001 0.00000 0.00005 0.00005 2.62274 R13 2.04816 0.00000 0.00000 0.00000 0.00001 2.04817 R14 2.63534 -0.00001 -0.00002 -0.00002 -0.00004 2.63530 R15 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 R16 2.04801 0.00000 0.00001 -0.00001 0.00000 2.04801 A1 2.09435 0.00001 -0.00002 0.00009 0.00007 2.09441 A2 2.07042 -0.00001 -0.00004 -0.00004 -0.00008 2.07034 A3 2.11841 0.00000 0.00006 -0.00005 0.00001 2.11842 A4 2.02400 -0.00005 -0.00029 0.00013 -0.00016 2.02383 A5 2.09160 -0.00001 0.00002 -0.00005 -0.00003 2.09157 A6 2.16758 0.00007 0.00028 -0.00008 0.00020 2.16778 A7 2.06288 0.00008 0.00022 -0.00003 0.00019 2.06307 A8 1.84928 -0.00001 -0.00008 0.00001 -0.00007 1.84921 A9 1.93976 -0.00001 -0.00008 0.00003 -0.00005 1.93971 A10 1.94888 0.00002 0.00018 -0.00004 0.00014 1.94902 A11 1.91247 0.00000 0.00000 0.00002 0.00001 1.91249 A12 1.90258 -0.00001 0.00001 -0.00008 -0.00007 1.90251 A13 1.90959 0.00000 -0.00003 0.00007 0.00004 1.90963 A14 2.08564 0.00000 -0.00003 0.00001 -0.00002 2.08562 A15 2.11052 0.00002 0.00015 -0.00003 0.00012 2.11064 A16 2.08701 -0.00002 -0.00012 0.00002 -0.00010 2.08691 A17 2.11001 0.00001 0.00002 0.00001 0.00004 2.11004 A18 2.07810 0.00000 -0.00005 0.00007 0.00002 2.07812 A19 2.09508 -0.00001 0.00003 -0.00009 -0.00006 2.09502 A20 2.08038 0.00000 0.00000 0.00001 0.00001 2.08039 A21 2.10153 -0.00001 0.00003 -0.00009 -0.00006 2.10147 A22 2.10127 0.00000 -0.00003 0.00008 0.00006 2.10132 A23 2.10431 -0.00001 0.00002 -0.00007 -0.00005 2.10425 A24 2.08367 0.00000 0.00001 -0.00001 0.00001 2.08368 A25 2.09518 0.00000 -0.00003 0.00008 0.00005 2.09523 D1 3.13007 -0.00037 -0.00023 -0.00027 -0.00050 3.12958 D2 -0.01525 0.00034 0.00011 0.00020 0.00031 -0.01494 D3 -0.00803 -0.00042 -0.00032 -0.00022 -0.00054 -0.00857 D4 3.12983 0.00029 0.00002 0.00025 0.00027 3.13010 D5 0.00985 -0.00013 -0.00009 -0.00004 -0.00014 0.00971 D6 -3.13962 -0.00009 -0.00006 -0.00001 -0.00006 -3.13968 D7 -3.13533 -0.00008 0.00000 -0.00009 -0.00009 -3.13542 D8 -0.00162 -0.00004 0.00004 -0.00005 -0.00002 -0.00163 D9 2.84225 0.00233 0.00000 0.00000 0.00000 2.84225 D10 -0.29543 0.00158 -0.00036 -0.00049 -0.00085 -0.29628 D11 0.01166 -0.00035 -0.00002 -0.00022 -0.00024 0.01142 D12 -3.13583 -0.00031 -0.00014 -0.00015 -0.00030 -3.13613 D13 -3.13399 0.00043 0.00035 0.00029 0.00063 -3.13335 D14 0.00170 0.00046 0.00023 0.00036 0.00058 0.00229 D15 -2.99240 -0.00001 -0.00158 -0.00020 -0.00178 -2.99419 D16 -0.91616 -0.00002 -0.00167 -0.00017 -0.00184 -0.91800 D17 1.22150 -0.00001 -0.00164 -0.00009 -0.00172 1.21978 D18 -0.00271 0.00014 -0.00009 0.00009 0.00000 -0.00271 D19 3.13840 0.00009 -0.00002 0.00009 0.00007 3.13847 D20 -3.13848 0.00010 0.00003 0.00002 0.00005 -3.13843 D21 0.00263 0.00006 0.00010 0.00002 0.00012 0.00275 D22 -0.00272 0.00007 0.00011 0.00007 0.00018 -0.00254 D23 -3.14097 -0.00002 0.00008 0.00000 0.00008 -3.14089 D24 3.13936 0.00012 0.00004 0.00007 0.00011 3.13947 D25 0.00111 0.00003 0.00001 0.00000 0.00001 0.00112 D26 -0.00087 -0.00007 -0.00002 -0.00009 -0.00010 -0.00097 D27 -3.13453 -0.00011 -0.00006 -0.00013 -0.00018 -3.13471 D28 3.13739 0.00002 0.00001 -0.00002 -0.00001 3.13738 D29 0.00372 -0.00002 -0.00003 -0.00006 -0.00008 0.00364 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004506 0.001800 NO RMS Displacement 0.000951 0.001200 YES Predicted change in Energy=-1.025277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205498 -0.754619 -0.450415 2 6 0 0.233778 -0.295432 0.793974 3 8 0 1.549095 -0.524216 1.085704 4 6 0 2.143188 0.222567 2.138213 5 6 0 -0.657087 0.354510 1.647767 6 6 0 -1.983384 0.526914 1.253995 7 6 0 -2.427435 0.063510 0.023415 8 6 0 -1.527871 -0.579572 -0.826276 9 1 0 0.505472 -1.247001 -1.102170 10 1 0 -1.858282 -0.941211 -1.793015 11 1 0 -3.459167 0.202279 -0.274653 12 1 0 -2.670459 1.030394 1.924187 13 1 0 -0.334865 0.721445 2.612539 14 1 0 3.207662 0.000175 2.098842 15 1 0 1.987508 1.296237 1.996828 16 1 0 1.752638 -0.075982 3.115997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397255 0.000000 3 O 2.343362 1.366567 0.000000 4 C 3.629354 2.391892 1.420706 0.000000 5 C 2.415879 1.394643 2.440351 2.845959 0.000000 6 C 2.776368 2.409083 3.689391 4.231201 1.394218 7 C 2.414716 2.793681 4.157724 5.038677 2.420193 8 C 1.385851 2.410260 3.623044 4.786261 2.784181 9 H 1.082914 2.138847 2.529498 3.916864 3.387999 10 H 2.137541 3.389138 4.480080 5.728934 3.867912 11 H 3.396013 3.876535 5.240329 6.099894 3.401548 12 H 3.860187 3.386707 4.574330 4.885651 2.141703 13 H 3.402527 2.159762 2.726206 2.571888 1.081320 14 H 4.326441 3.260989 2.013028 1.088170 3.907084 15 H 3.873537 2.656282 2.082403 1.094072 2.828882 16 H 4.124821 2.783323 2.089123 1.094405 2.854435 6 7 8 9 10 6 C 0.000000 7 C 1.387894 0.000000 8 C 2.399860 1.394541 0.000000 9 H 3.859105 3.403869 2.157791 0.000000 10 H 3.384569 2.152398 1.083761 2.481553 0.000000 11 H 2.149438 1.082854 2.155338 4.301576 2.485121 12 H 1.083845 2.146360 3.385638 4.942864 4.285376 13 H 2.145018 3.393419 3.865405 4.287191 4.949154 14 H 5.285658 6.005475 5.596222 4.370785 6.457286 15 H 4.112377 4.990561 4.883284 4.274141 5.844585 16 H 4.217630 5.201590 5.153335 4.551884 6.155141 11 12 13 14 15 11 H 0.000000 12 H 2.478454 0.000000 13 H 4.285636 2.454440 0.000000 14 H 7.079614 5.970273 3.651522 0.000000 15 H 6.001886 4.666112 2.470405 1.782963 0.000000 16 H 6.223893 4.712564 2.290639 1.776935 1.786250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0510007 1.5645643 1.2089983 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9996735197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.84D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000138 0.000301 0.000021 Rot= 1.000000 -0.000044 -0.000009 -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) = -346.876446454 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000403385 -0.001448753 0.000676092 2 6 0.000364244 0.001524776 -0.000448337 3 8 0.000483459 0.001097283 -0.001317761 4 6 -0.000447103 -0.001180251 0.001081816 5 6 -0.000001172 -0.000000718 0.000001466 6 6 0.000003658 0.000002425 0.000001699 7 6 -0.000001268 0.000006909 0.000001672 8 6 0.000000226 0.000008815 -0.000001955 9 1 -0.000002681 0.000005884 -0.000004483 10 1 -0.000002900 0.000012473 -0.000002447 11 1 -0.000000212 0.000011071 0.000001589 12 1 0.000001487 0.000001218 0.000004084 13 1 0.000001524 -0.000004968 0.000002768 14 1 0.000000342 -0.000012736 -0.000000533 15 1 0.000002105 -0.000010575 0.000003868 16 1 0.000001675 -0.000012853 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524776 RMS 0.000485537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002322672 RMS 0.000360976 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 20 out of 43 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= -1.00D-07 DEPred=-1.03D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 3.49D-03 DXMaxT set to 6.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00667 0.01793 0.01990 0.02161 0.02201 Eigenvalues --- 0.02256 0.02305 0.02574 0.02709 0.02889 Eigenvalues --- 0.09594 0.10302 0.12114 0.12262 0.13031 Eigenvalues --- 0.15336 0.15926 0.15986 0.17998 0.19004 Eigenvalues --- 0.19474 0.21390 0.21708 0.23861 0.27645 Eigenvalues --- 0.31934 0.33370 0.33968 0.34600 0.35374 Eigenvalues --- 0.35535 0.35713 0.35891 0.36010 0.36214 Eigenvalues --- 0.40257 0.42634 0.46060 0.48265 0.48843 Eigenvalues --- 0.527981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.88606408D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94151 0.04912 0.00937 Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64043 0.00000 0.00000 0.00000 0.00000 2.64043 R2 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R3 2.04641 0.00000 0.00000 0.00000 0.00000 2.04641 R4 2.58244 0.00000 0.00000 0.00000 0.00000 2.58244 R5 2.63549 0.00000 0.00000 0.00000 0.00000 2.63550 R6 2.68475 0.00000 0.00000 0.00000 -0.00001 2.68474 R7 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R8 2.06750 0.00000 0.00000 -0.00001 -0.00001 2.06749 R9 2.06813 0.00000 0.00000 0.00001 0.00000 2.06813 R10 2.63469 0.00000 0.00000 -0.00001 0.00000 2.63469 R11 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R12 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R13 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R14 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R15 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 R16 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 A1 2.09441 0.00000 -0.00001 0.00000 0.00000 2.09441 A2 2.07034 0.00000 0.00000 -0.00001 0.00000 2.07034 A3 2.11842 0.00000 0.00000 0.00000 0.00001 2.11843 A4 2.02383 0.00000 -0.00001 -0.00001 -0.00002 2.02382 A5 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A6 2.16778 0.00000 0.00000 0.00001 0.00001 2.16779 A7 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A8 1.84921 0.00000 0.00000 0.00000 0.00000 1.84921 A9 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A10 1.94902 0.00000 0.00000 0.00000 0.00000 1.94902 A11 1.91249 0.00000 0.00000 0.00001 0.00001 1.91250 A12 1.90251 0.00000 0.00000 -0.00002 -0.00001 1.90250 A13 1.90963 0.00000 0.00000 0.00001 0.00000 1.90963 A14 2.08562 0.00000 0.00000 0.00000 0.00000 2.08562 A15 2.11064 0.00000 0.00000 0.00001 0.00001 2.11065 A16 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A17 2.11004 0.00000 0.00000 0.00000 0.00000 2.11005 A18 2.07812 0.00000 0.00000 0.00001 0.00000 2.07812 A19 2.09502 0.00000 0.00000 -0.00001 0.00000 2.09501 A20 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A21 2.10147 0.00000 0.00001 -0.00001 0.00000 2.10147 A22 2.10132 0.00000 0.00000 0.00001 0.00000 2.10132 A23 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A24 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A25 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 D1 3.12958 -0.00035 0.00002 -0.00001 0.00001 3.12959 D2 -0.01494 0.00033 -0.00001 0.00000 -0.00002 -0.01495 D3 -0.00857 -0.00040 0.00002 -0.00001 0.00000 -0.00857 D4 3.13010 0.00028 -0.00001 -0.00001 -0.00002 3.13008 D5 0.00971 -0.00013 0.00000 0.00000 0.00001 0.00972 D6 -3.13968 -0.00009 0.00000 0.00001 0.00001 -3.13967 D7 -3.13542 -0.00008 0.00001 0.00000 0.00001 -3.13541 D8 -0.00163 -0.00004 0.00000 0.00001 0.00001 -0.00162 D9 2.84225 0.00232 0.00000 0.00000 0.00000 2.84225 D10 -0.29628 0.00161 0.00003 0.00000 0.00003 -0.29625 D11 0.01142 -0.00034 0.00001 0.00000 0.00001 0.01143 D12 -3.13613 -0.00030 0.00001 0.00001 0.00002 -3.13611 D13 -3.13335 0.00041 -0.00002 0.00001 -0.00001 -3.13337 D14 0.00229 0.00045 -0.00002 0.00002 -0.00001 0.00228 D15 -2.99419 0.00000 0.00003 0.00004 0.00007 -2.99412 D16 -0.91800 0.00000 0.00002 0.00005 0.00008 -0.91793 D17 1.21978 0.00000 0.00002 0.00006 0.00008 1.21986 D18 -0.00271 0.00014 0.00000 0.00001 0.00000 -0.00270 D19 3.13847 0.00009 -0.00001 0.00000 0.00000 3.13846 D20 -3.13843 0.00010 0.00000 0.00000 0.00000 -3.13843 D21 0.00275 0.00005 0.00000 -0.00001 -0.00001 0.00274 D22 -0.00254 0.00007 0.00000 -0.00001 -0.00001 -0.00256 D23 -3.14089 -0.00002 0.00000 0.00000 0.00000 -3.14089 D24 3.13947 0.00011 0.00000 0.00000 -0.00001 3.13946 D25 0.00112 0.00002 0.00000 0.00001 0.00001 0.00113 D26 -0.00097 -0.00007 0.00001 0.00001 0.00001 -0.00096 D27 -3.13471 -0.00011 0.00001 0.00000 0.00001 -3.13470 D28 3.13738 0.00002 0.00000 -0.00001 0.00000 3.13738 D29 0.00364 -0.00002 0.00000 -0.00001 -0.00001 0.00363 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.353029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3859 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3666 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3946 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4207 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0882 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0941 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0944 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3942 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0813 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3879 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3945 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.001 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6219 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3767 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.957 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.838 -DE/DX = 0.0 ! ! A6 A(3,2,5) 124.2047 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2055 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9519 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1371 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.6707 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5774 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.0057 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4137 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.4972 -DE/DX = 0.0 ! ! A15 A(2,5,13) 120.9309 -DE/DX = 0.0 ! ! A16 A(6,5,13) 119.571 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.8966 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.0676 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0357 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1975 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.4053 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3969 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.5648 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.3859 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0479 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.3116 -DE/DX = -0.0004 ! ! D2 D(8,1,2,5) -0.8558 -DE/DX = 0.0003 ! ! D3 D(9,1,2,3) -0.4909 -DE/DX = -0.0004 ! ! D4 D(9,1,2,5) 179.3416 -DE/DX = 0.0003 ! ! D5 D(2,1,8,7) 0.5564 -DE/DX = -0.0001 ! ! D6 D(2,1,8,10) -179.8905 -DE/DX = -0.0001 ! ! D7 D(9,1,8,7) -179.6466 -DE/DX = -0.0001 ! ! D8 D(9,1,8,10) -0.0935 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 162.849 -DE/DX = 0.0023 ! ! D10 D(5,2,3,4) -16.9754 -DE/DX = 0.0016 ! ! D11 D(1,2,5,6) 0.6541 -DE/DX = -0.0003 ! ! D12 D(1,2,5,13) -179.6869 -DE/DX = -0.0003 ! ! D13 D(3,2,5,6) -179.5279 -DE/DX = 0.0004 ! ! D14 D(3,2,5,13) 0.131 -DE/DX = 0.0004 ! ! D15 D(2,3,4,14) -171.5542 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -52.5976 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 69.888 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.1551 -DE/DX = 0.0001 ! ! D19 D(2,5,6,12) 179.821 -DE/DX = 0.0001 ! ! D20 D(13,5,6,7) -179.8187 -DE/DX = 0.0001 ! ! D21 D(13,5,6,12) 0.1574 -DE/DX = 0.0001 ! ! D22 D(5,6,7,8) -0.1456 -DE/DX = 0.0001 ! ! D23 D(5,6,7,11) -179.9599 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.8784 -DE/DX = 0.0001 ! ! D25 D(12,6,7,11) 0.0641 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.0557 -DE/DX = -0.0001 ! ! D27 D(6,7,8,10) -179.6057 -DE/DX = -0.0001 ! ! D28 D(11,7,8,1) 179.7587 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.2086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03731282 RMS(Int)= 0.01145824 Iteration 2 RMS(Cart)= 0.00115527 RMS(Int)= 0.01142792 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.01142792 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01142792 Iteration 1 RMS(Cart)= 0.01524094 RMS(Int)= 0.00467006 Iteration 2 RMS(Cart)= 0.00623030 RMS(Int)= 0.00520319 Iteration 3 RMS(Cart)= 0.00254467 RMS(Int)= 0.00567950 Iteration 4 RMS(Cart)= 0.00103925 RMS(Int)= 0.00590592 Iteration 5 RMS(Cart)= 0.00042444 RMS(Int)= 0.00600297 Iteration 6 RMS(Cart)= 0.00017335 RMS(Int)= 0.00604333 Iteration 7 RMS(Cart)= 0.00007080 RMS(Int)= 0.00605993 Iteration 8 RMS(Cart)= 0.00002891 RMS(Int)= 0.00606673 Iteration 9 RMS(Cart)= 0.00001181 RMS(Int)= 0.00606951 Iteration 10 RMS(Cart)= 0.00000482 RMS(Int)= 0.00607064 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00607111 Iteration 12 RMS(Cart)= 0.00000080 RMS(Int)= 0.00607130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206552 -0.745615 -0.464983 2 6 0 0.252874 -0.233993 0.751618 3 8 0 1.571492 -0.455454 1.033959 4 6 0 2.135381 0.198218 2.162772 5 6 0 -0.635920 0.410460 1.611927 6 6 0 -1.973088 0.547834 1.241663 7 6 0 -2.432989 0.045769 0.032335 8 6 0 -1.539531 -0.605417 -0.817417 9 1 0 0.498524 -1.247939 -1.115559 10 1 0 -1.883701 -1.003010 -1.765116 11 1 0 -3.473398 0.156202 -0.246972 12 1 0 -2.656709 1.052082 1.914805 13 1 0 -0.302938 0.802097 2.563274 14 1 0 3.205976 0.009572 2.113343 15 1 0 1.951048 1.276464 2.127532 16 1 0 1.744826 -0.207270 3.101750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397479 0.000000 3 O 2.343600 1.366570 0.000000 4 C 3.644251 2.392069 1.421083 0.000000 5 C 2.415455 1.394778 2.440598 2.833475 0.000000 6 C 2.776022 2.409628 3.689685 4.224948 1.394269 7 C 2.414670 2.794547 4.158165 5.043015 2.420241 8 C 1.385892 2.410921 3.623333 4.799201 2.783924 9 H 1.082918 2.138873 2.529767 3.939305 3.387688 10 H 2.137621 3.389733 4.480289 5.746675 3.867722 11 H 3.396039 3.877440 5.240784 6.104673 3.401681 12 H 3.859841 3.387133 4.574521 4.873879 2.141729 13 H 3.402211 2.159747 2.726486 2.543712 1.081349 14 H 4.343204 3.261047 2.013171 1.088212 3.895163 15 H 3.932579 2.656768 2.083147 1.094456 2.776367 16 H 4.101131 2.783837 2.089832 1.094821 2.875606 6 7 8 9 10 6 C 0.000000 7 C 1.387823 0.000000 8 C 2.399536 1.394413 0.000000 9 H 3.858777 3.403690 2.157635 0.000000 10 H 3.384351 2.152321 1.083820 2.481312 0.000000 11 H 2.149497 1.082894 2.155299 4.301420 2.485090 12 H 1.083847 2.146255 3.385325 4.942539 4.285179 13 H 2.144925 3.393346 3.865143 4.287050 4.948957 14 H 5.279418 6.010809 5.611363 4.397435 6.478624 15 H 4.088338 5.012408 4.939468 4.358907 5.920642 16 H 4.225280 5.190325 5.128878 4.519065 6.122564 11 12 13 14 15 11 H 0.000000 12 H 2.478479 0.000000 13 H 4.285613 2.454230 0.000000 14 H 7.085663 5.957963 3.625329 0.000000 15 H 6.026431 4.618120 2.344216 1.783272 0.000000 16 H 6.210951 4.729516 2.345659 1.777338 1.786923 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0652847 1.5649265 1.2060940 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9954872635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.75D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.003174 0.028242 -0.024050 Rot= 0.999996 0.000863 -0.001736 -0.002206 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876771369 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000225257 0.000205829 -0.000361461 2 6 -0.000763779 -0.003408478 0.002273858 3 8 0.000229269 0.002496504 -0.001190219 4 6 -0.000077174 -0.000454797 0.000007519 5 6 0.000329516 0.001098098 -0.000201435 6 6 -0.000032719 0.000162677 -0.000312802 7 6 -0.000248290 -0.000010940 0.000291541 8 6 0.000522017 0.000399730 -0.000221529 9 1 -0.000031926 -0.000124448 0.000008891 10 1 0.000034741 -0.000071994 0.000081652 11 1 0.000021544 -0.000015398 0.000032059 12 1 0.000023156 -0.000005335 0.000020577 13 1 -0.000225510 -0.000050948 -0.000098107 14 1 -0.000063949 0.000068162 -0.000074401 15 1 0.000613332 -0.000286343 0.000138291 16 1 -0.000555485 -0.000002319 -0.000394434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003408478 RMS 0.000772839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001092805 RMS 0.000349049 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 21 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00667 0.01793 0.01990 0.02162 0.02201 Eigenvalues --- 0.02256 0.02305 0.02574 0.02710 0.02889 Eigenvalues --- 0.09594 0.10302 0.12113 0.12260 0.13030 Eigenvalues --- 0.15337 0.15926 0.15986 0.17999 0.19004 Eigenvalues --- 0.19471 0.21391 0.21707 0.23852 0.27642 Eigenvalues --- 0.31932 0.33365 0.33967 0.34600 0.35374 Eigenvalues --- 0.35535 0.35713 0.35891 0.36009 0.36214 Eigenvalues --- 0.40257 0.42632 0.46057 0.48264 0.48843 Eigenvalues --- 0.527981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.68074941D-04 EMin= 6.67214837D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01931841 RMS(Int)= 0.00040876 Iteration 2 RMS(Cart)= 0.00047894 RMS(Int)= 0.00006468 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00006468 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64085 -0.00003 0.00000 0.00089 0.00092 2.64177 R2 2.61896 -0.00030 0.00000 -0.00125 -0.00125 2.61771 R3 2.04642 0.00003 0.00000 0.00006 0.00006 2.04647 R4 2.58244 -0.00048 0.00000 -0.00162 -0.00162 2.58083 R5 2.63575 0.00022 0.00000 -0.00028 -0.00025 2.63550 R6 2.68546 -0.00059 0.00000 -0.00285 -0.00285 2.68261 R7 2.05642 -0.00007 0.00000 -0.00042 -0.00042 2.05601 R8 2.06822 -0.00038 0.00000 -0.00034 -0.00034 2.06788 R9 2.06891 -0.00014 0.00000 -0.00080 -0.00080 2.06811 R10 2.63479 0.00007 0.00000 0.00095 0.00095 2.63573 R11 2.04345 -0.00018 0.00000 -0.00063 -0.00063 2.04282 R12 2.62261 -0.00013 0.00000 -0.00087 -0.00090 2.62170 R13 2.04817 -0.00001 0.00000 0.00002 0.00002 2.04819 R14 2.63506 0.00023 0.00000 0.00109 0.00106 2.63612 R15 2.04637 -0.00003 0.00000 -0.00014 -0.00014 2.04624 R16 2.04812 -0.00005 0.00000 -0.00012 -0.00012 2.04800 A1 2.09503 -0.00008 0.00000 0.00001 0.00007 2.09510 A2 2.07006 0.00007 0.00000 -0.00004 -0.00007 2.06999 A3 2.11809 0.00001 0.00000 0.00003 0.00000 2.11809 A4 2.02389 -0.00087 0.00000 -0.00361 -0.00393 2.01996 A5 2.09052 0.00014 0.00000 0.00056 0.00038 2.09090 A6 2.16797 0.00077 0.00000 0.00467 0.00435 2.17233 A7 2.06286 0.00081 0.00000 0.00299 0.00299 2.06585 A8 1.84893 -0.00001 0.00000 -0.00075 -0.00075 1.84818 A9 1.93988 0.00069 0.00000 0.00225 0.00225 1.94213 A10 1.94910 -0.00084 0.00000 -0.00186 -0.00186 1.94725 A11 1.91242 -0.00033 0.00000 -0.00215 -0.00215 1.91028 A12 1.90255 0.00043 0.00000 0.00244 0.00244 1.90499 A13 1.90966 0.00006 0.00000 0.00004 0.00004 1.90970 A14 2.08617 -0.00016 0.00000 -0.00109 -0.00104 2.08513 A15 2.11037 0.00026 0.00000 0.00265 0.00262 2.11299 A16 2.08664 -0.00010 0.00000 -0.00156 -0.00159 2.08506 A17 2.11014 0.00004 0.00000 0.00098 0.00098 2.11112 A18 2.07809 -0.00005 0.00000 -0.00092 -0.00092 2.07717 A19 2.09495 0.00000 0.00000 -0.00005 -0.00005 2.09490 A20 2.08017 -0.00003 0.00000 -0.00045 -0.00048 2.07969 A21 2.10162 0.00000 0.00000 0.00010 0.00012 2.10174 A22 2.10139 0.00003 0.00000 0.00035 0.00037 2.10176 A23 2.10429 0.00010 0.00000 0.00012 0.00012 2.10441 A24 2.08367 -0.00009 0.00000 -0.00033 -0.00033 2.08333 A25 2.09521 0.00000 0.00000 0.00022 0.00022 2.09543 D1 3.10695 0.00062 0.00000 0.02743 0.02732 3.13428 D2 0.00651 -0.00026 0.00000 -0.01441 -0.01441 -0.00789 D3 -0.03445 0.00062 0.00000 0.02905 0.02896 -0.00549 D4 -3.13489 -0.00026 0.00000 -0.01280 -0.01277 3.13553 D5 0.00142 0.00003 0.00000 0.00369 0.00367 0.00509 D6 3.13768 0.00011 0.00000 0.00485 0.00485 -3.14065 D7 -3.14037 0.00003 0.00000 0.00203 0.00199 -3.13839 D8 -0.00411 0.00011 0.00000 0.00319 0.00317 -0.00094 D9 2.99184 0.00019 0.00000 0.00000 0.00000 2.99184 D10 -0.19295 0.00109 0.00000 0.04380 0.04380 -0.14914 D11 -0.01023 0.00029 0.00000 0.01631 0.01631 0.00608 D12 3.12790 0.00030 0.00000 0.01590 0.01592 -3.13937 D13 -3.10708 -0.00062 0.00000 -0.02897 -0.02907 -3.13614 D14 0.03105 -0.00061 0.00000 -0.02938 -0.02946 0.00159 D15 -2.99408 -0.00044 0.00000 -0.07477 -0.07477 -3.06885 D16 -0.91805 -0.00047 0.00000 -0.07658 -0.07658 -0.99463 D17 1.21995 -0.00050 0.00000 -0.07624 -0.07624 1.14371 D18 0.00616 -0.00010 0.00000 -0.00763 -0.00764 -0.00149 D19 -3.13896 -0.00009 0.00000 -0.00440 -0.00440 3.13982 D20 -3.13202 -0.00012 0.00000 -0.00723 -0.00727 -3.13928 D21 0.00604 -0.00010 0.00000 -0.00400 -0.00402 0.00202 D22 0.00170 -0.00013 0.00000 -0.00305 -0.00304 -0.00133 D23 3.14074 -0.00001 0.00000 0.00108 0.00109 -3.14136 D24 -3.13632 -0.00014 0.00000 -0.00631 -0.00632 3.14055 D25 0.00271 -0.00002 0.00000 -0.00218 -0.00219 0.00052 D26 -0.00551 0.00016 0.00000 0.00504 0.00504 -0.00047 D27 3.14144 0.00008 0.00000 0.00387 0.00386 -3.13789 D28 3.13863 0.00005 0.00000 0.00091 0.00092 3.13955 D29 0.00241 -0.00003 0.00000 -0.00026 -0.00027 0.00214 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.088220 0.001800 NO RMS Displacement 0.019381 0.001200 NO Predicted change in Energy=-1.372533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206439 -0.744515 -0.463342 2 6 0 0.249027 -0.244310 0.760037 3 8 0 1.574817 -0.439071 1.023716 4 6 0 2.138382 0.203016 2.157431 5 6 0 -0.639162 0.404620 1.617388 6 6 0 -1.976536 0.540334 1.245368 7 6 0 -2.434786 0.040894 0.034875 8 6 0 -1.538191 -0.603654 -0.817552 9 1 0 0.501079 -1.239956 -1.116589 10 1 0 -1.879685 -0.996317 -1.768195 11 1 0 -3.474887 0.151297 -0.245314 12 1 0 -2.660728 1.044476 1.918025 13 1 0 -0.308589 0.801031 2.567214 14 1 0 3.201717 -0.025832 2.131521 15 1 0 1.997732 1.287201 2.110495 16 1 0 1.711544 -0.179213 3.089856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397967 0.000000 3 O 2.340409 1.365715 0.000000 4 C 3.642039 2.392168 1.419574 0.000000 5 C 2.416030 1.394648 2.442533 2.836731 0.000000 6 C 2.775566 2.409221 3.690592 4.228261 1.394771 7 C 2.414667 2.794648 4.157535 5.044343 2.420932 8 C 1.385233 2.410822 3.620522 4.797752 2.784565 9 H 1.082947 2.139291 2.524923 3.934734 3.388128 10 H 2.136773 3.389527 4.476481 5.744023 3.868293 11 H 3.395993 3.877470 5.240084 6.106116 3.402230 12 H 3.859395 3.386530 4.576084 4.878199 2.141618 13 H 3.403442 2.160917 2.732665 2.552099 1.081013 14 H 4.343426 3.262986 2.011169 1.087991 3.898972 15 H 3.951060 2.688350 2.083257 1.094277 2.824060 16 H 4.077186 2.751590 2.086901 1.094398 2.834580 6 7 8 9 10 6 C 0.000000 7 C 1.387346 0.000000 8 C 2.399269 1.394975 0.000000 9 H 3.858347 3.403784 2.157064 0.000000 10 H 3.384115 2.152906 1.083755 2.480320 0.000000 11 H 2.149079 1.082822 2.155968 4.301512 2.486132 12 H 1.083857 2.145806 3.385233 4.942118 4.285217 13 H 2.144129 3.392826 3.865449 4.288542 4.949200 14 H 5.283949 6.014196 5.612276 4.395198 6.478447 15 H 4.135343 5.050614 4.965032 4.363549 5.940796 16 H 4.185907 5.154941 5.099879 4.503841 6.096331 11 12 13 14 15 11 H 0.000000 12 H 2.478036 0.000000 13 H 4.284614 2.452197 0.000000 14 H 7.089271 5.963171 3.632600 0.000000 15 H 6.065449 4.668748 2.400847 1.781595 0.000000 16 H 6.175084 4.689069 2.305422 1.778356 1.786455 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0660362 1.5648492 1.2060518 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0201670726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.77D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.002899 0.004494 0.000013 Rot= 0.999998 -0.000956 -0.000654 -0.001473 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876902621 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000155613 -0.000732349 0.000386633 2 6 0.000130614 0.000596379 -0.000436971 3 8 0.000112843 0.000700653 -0.000602081 4 6 -0.000158352 -0.000645429 0.000542684 5 6 -0.000009537 0.000011538 -0.000021081 6 6 0.000033696 0.000035125 0.000059781 7 6 0.000028922 -0.000029660 -0.000039562 8 6 -0.000039595 0.000027005 0.000020528 9 1 0.000002220 0.000006259 0.000017793 10 1 -0.000023037 0.000010455 0.000001031 11 1 -0.000001562 0.000000912 -0.000012743 12 1 0.000007290 0.000001781 0.000007610 13 1 0.000088261 0.000030273 0.000027373 14 1 0.000040655 0.000013572 0.000027317 15 1 -0.000042818 0.000004309 0.000016640 16 1 -0.000013986 -0.000030825 0.000005048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732349 RMS 0.000246020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267314 RMS 0.000205776 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 21 out of 43 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= -1.31D-04 DEPred=-1.37D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.0624D+00 4.6243D-01 Trust test= 9.56D-01 RLast= 1.54D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00723 0.01792 0.01991 0.02153 0.02200 Eigenvalues --- 0.02252 0.02304 0.02496 0.02684 0.02874 Eigenvalues --- 0.09592 0.10305 0.12118 0.12262 0.13030 Eigenvalues --- 0.15347 0.15927 0.15989 0.18009 0.18946 Eigenvalues --- 0.19483 0.21396 0.21723 0.23859 0.27917 Eigenvalues --- 0.31946 0.33443 0.33984 0.34602 0.35374 Eigenvalues --- 0.35535 0.35714 0.35893 0.36042 0.36237 Eigenvalues --- 0.40265 0.42637 0.46061 0.48270 0.48850 Eigenvalues --- 0.528171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52499137D-06 EMin= 7.22714063D-03 Quartic linear search produced a step of -0.02039. Iteration 1 RMS(Cart)= 0.00252885 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64177 -0.00006 -0.00002 -0.00019 -0.00021 2.64157 R2 2.61771 0.00003 0.00003 0.00011 0.00013 2.61785 R3 2.04647 -0.00001 0.00000 -0.00002 -0.00002 2.04645 R4 2.58083 -0.00008 0.00003 -0.00012 -0.00008 2.58074 R5 2.63550 -0.00005 0.00001 0.00004 0.00005 2.63555 R6 2.68261 0.00012 0.00006 0.00035 0.00040 2.68301 R7 2.05601 0.00003 0.00001 0.00007 0.00008 2.05608 R8 2.06788 0.00001 0.00001 -0.00003 -0.00002 2.06786 R9 2.06811 0.00002 0.00002 0.00005 0.00007 2.06818 R10 2.63573 -0.00005 -0.00002 -0.00012 -0.00014 2.63559 R11 2.04282 0.00006 0.00001 0.00010 0.00012 2.04294 R12 2.62170 0.00006 0.00002 0.00014 0.00015 2.62186 R13 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R14 2.63612 -0.00002 -0.00002 -0.00007 -0.00009 2.63603 R15 2.04624 0.00000 0.00000 0.00001 0.00001 2.04625 R16 2.04800 0.00000 0.00000 0.00001 0.00001 2.04801 A1 2.09510 -0.00005 0.00000 -0.00024 -0.00024 2.09486 A2 2.06999 0.00001 0.00000 0.00009 0.00009 2.07008 A3 2.11809 0.00005 0.00000 0.00016 0.00016 2.11825 A4 2.01996 0.00020 0.00008 0.00059 0.00067 2.02063 A5 2.09090 0.00007 -0.00001 0.00022 0.00021 2.09111 A6 2.17233 -0.00027 -0.00009 -0.00080 -0.00089 2.17144 A7 2.06585 -0.00022 -0.00006 -0.00044 -0.00050 2.06535 A8 1.84818 0.00008 0.00002 0.00043 0.00044 1.84862 A9 1.94213 -0.00001 -0.00005 0.00004 0.00000 1.94213 A10 1.94725 -0.00005 0.00004 -0.00056 -0.00052 1.94673 A11 1.91028 0.00001 0.00004 0.00004 0.00009 1.91036 A12 1.90499 -0.00001 -0.00005 0.00019 0.00014 1.90513 A13 1.90970 -0.00001 0.00000 -0.00012 -0.00012 1.90958 A14 2.08513 0.00000 0.00002 0.00003 0.00005 2.08518 A15 2.11299 -0.00007 -0.00005 -0.00039 -0.00044 2.11255 A16 2.08506 0.00006 0.00003 0.00036 0.00039 2.08545 A17 2.11112 -0.00004 -0.00002 -0.00020 -0.00022 2.11090 A18 2.07717 0.00001 0.00002 0.00009 0.00011 2.07727 A19 2.09490 0.00003 0.00000 0.00011 0.00011 2.09501 A20 2.07969 0.00002 0.00001 0.00011 0.00012 2.07981 A21 2.10174 0.00001 0.00000 0.00003 0.00002 2.10176 A22 2.10176 -0.00003 -0.00001 -0.00014 -0.00014 2.10162 A23 2.10441 0.00000 0.00000 0.00007 0.00007 2.10448 A24 2.08333 0.00002 0.00001 0.00003 0.00004 2.08337 A25 2.09543 -0.00002 0.00000 -0.00011 -0.00011 2.09532 D1 3.13428 -0.00017 -0.00056 0.00147 0.00091 3.13519 D2 -0.00789 0.00016 0.00029 -0.00083 -0.00054 -0.00843 D3 -0.00549 -0.00019 -0.00059 0.00157 0.00098 -0.00451 D4 3.13553 0.00014 0.00026 -0.00072 -0.00046 3.13506 D5 0.00509 -0.00006 -0.00007 0.00026 0.00019 0.00527 D6 -3.14065 -0.00004 -0.00010 0.00018 0.00008 -3.14057 D7 -3.13839 -0.00004 -0.00004 0.00015 0.00011 -3.13827 D8 -0.00094 -0.00002 -0.00006 0.00007 0.00001 -0.00093 D9 2.99184 0.00127 0.00000 0.00000 0.00000 2.99184 D10 -0.14914 0.00092 -0.00089 0.00242 0.00152 -0.14762 D11 0.00608 -0.00016 -0.00033 0.00091 0.00057 0.00665 D12 -3.13937 -0.00013 -0.00032 0.00125 0.00092 -3.13845 D13 -3.13614 0.00019 0.00059 -0.00160 -0.00101 -3.13715 D14 0.00159 0.00023 0.00060 -0.00126 -0.00066 0.00093 D15 -3.06885 0.00003 0.00152 0.00343 0.00495 -3.06389 D16 -0.99463 0.00008 0.00156 0.00376 0.00532 -0.98930 D17 1.14371 0.00001 0.00155 0.00324 0.00480 1.14851 D18 -0.00149 0.00007 0.00016 -0.00042 -0.00026 -0.00175 D19 3.13982 0.00005 0.00009 -0.00021 -0.00012 3.13970 D20 -3.13928 0.00003 0.00015 -0.00075 -0.00060 -3.13989 D21 0.00202 0.00001 0.00008 -0.00054 -0.00046 0.00157 D22 -0.00133 0.00003 0.00006 -0.00015 -0.00009 -0.00142 D23 -3.14136 -0.00001 -0.00002 0.00010 0.00008 -3.14128 D24 3.14055 0.00005 0.00013 -0.00036 -0.00023 3.14031 D25 0.00052 0.00001 0.00004 -0.00011 -0.00007 0.00045 D26 -0.00047 -0.00003 -0.00010 0.00023 0.00013 -0.00034 D27 -3.13789 -0.00005 -0.00008 0.00031 0.00023 -3.13766 D28 3.13955 0.00001 -0.00002 -0.00002 -0.00004 3.13952 D29 0.00214 -0.00001 0.00001 0.00006 0.00007 0.00221 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.012373 0.001800 NO RMS Displacement 0.002529 0.001200 NO Predicted change in Energy=-8.211988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206516 -0.745623 -0.463557 2 6 0 0.249218 -0.245607 0.759675 3 8 0 1.575002 -0.439678 1.023656 4 6 0 2.137402 0.203017 2.157871 5 6 0 -0.638247 0.404520 1.616912 6 6 0 -1.975561 0.541080 1.245267 7 6 0 -2.434286 0.041460 0.034935 8 6 0 -1.538324 -0.603875 -0.817482 9 1 0 0.500620 -1.241590 -1.116798 10 1 0 -1.880357 -0.996398 -1.767994 11 1 0 -3.474334 0.152470 -0.245235 12 1 0 -2.659243 1.046036 1.917830 13 1 0 -0.306570 0.801375 2.566237 14 1 0 3.201877 -0.020461 2.130227 15 1 0 1.991184 1.286559 2.113423 16 1 0 1.713428 -0.183285 3.089968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397857 0.000000 3 O 2.340771 1.365670 0.000000 4 C 3.642218 2.391956 1.419787 0.000000 5 C 2.416106 1.394673 2.441945 2.835043 0.000000 6 C 2.775825 2.409215 3.690189 4.226534 1.394696 7 C 2.414737 2.794431 4.157338 5.043143 2.420789 8 C 1.385304 2.410619 3.620711 4.797370 2.784470 9 H 1.082935 2.139237 2.525649 3.935658 3.388195 10 H 2.136864 3.389378 4.476913 5.743988 3.868203 11 H 3.396008 3.877260 5.239897 6.104838 3.402133 12 H 3.859652 3.386563 4.575558 4.876074 2.141616 13 H 3.403361 2.160727 2.731316 2.549077 1.081075 14 H 4.344044 3.263020 2.011707 1.088032 3.897519 15 H 3.949743 2.686003 2.083433 1.094266 2.817521 16 H 4.077983 2.752828 2.086755 1.094435 2.836509 6 7 8 9 10 6 C 0.000000 7 C 1.387427 0.000000 8 C 2.399382 1.394926 0.000000 9 H 3.858592 3.403877 2.157212 0.000000 10 H 3.384176 2.152798 1.083760 2.480570 0.000000 11 H 2.149171 1.082829 2.155843 4.301544 2.485851 12 H 1.083855 2.145943 3.385350 4.942361 4.285265 13 H 2.144352 3.392954 3.865424 4.288358 4.949177 14 H 5.282456 6.013353 5.612385 4.396717 6.479019 15 H 4.128498 5.045311 4.961992 4.364360 5.938528 16 H 4.187632 5.156284 5.100877 4.504197 6.097232 11 12 13 14 15 11 H 0.000000 12 H 2.478242 0.000000 13 H 4.284878 2.452623 0.000000 14 H 7.088337 5.961146 3.629700 0.000000 15 H 6.059811 4.660749 2.391677 1.781674 0.000000 16 H 6.176502 4.690990 2.307432 1.778510 1.786402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0649067 1.5653776 1.2063015 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0343490387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.76D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000359 -0.000779 -0.000126 Rot= 1.000000 0.000106 0.000019 0.000110 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) = -346.876903395 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000191872 -0.000782207 0.000388349 2 6 0.000172196 0.000783951 -0.000339154 3 8 0.000231519 0.000712381 -0.000571417 4 6 -0.000200286 -0.000710503 0.000500140 5 6 -0.000029233 -0.000008121 0.000003615 6 6 0.000017334 0.000014239 0.000012319 7 6 0.000003679 -0.000003469 -0.000003592 8 6 -0.000003285 0.000006255 0.000011299 9 1 -0.000000244 0.000003940 0.000004152 10 1 -0.000014231 0.000008782 0.000001971 11 1 -0.000000571 0.000003629 -0.000003743 12 1 0.000001924 0.000000692 0.000001851 13 1 0.000008086 -0.000001680 -0.000002023 14 1 -0.000002670 -0.000013902 -0.000003980 15 1 0.000004704 -0.000007814 -0.000003274 16 1 0.000002950 -0.000006173 0.000003487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783951 RMS 0.000259968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001252828 RMS 0.000194781 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 21 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.75D-07 DEPred=-8.21D-07 R= 9.43D-01 Trust test= 9.43D-01 RLast= 9.32D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00744 0.01794 0.01989 0.02164 0.02200 Eigenvalues --- 0.02255 0.02307 0.02595 0.02685 0.02883 Eigenvalues --- 0.09600 0.10298 0.12148 0.12262 0.13035 Eigenvalues --- 0.15222 0.15908 0.15973 0.18023 0.19008 Eigenvalues --- 0.19459 0.21230 0.21701 0.23837 0.27303 Eigenvalues --- 0.32050 0.33756 0.33988 0.34598 0.35374 Eigenvalues --- 0.35535 0.35721 0.35885 0.36059 0.36227 Eigenvalues --- 0.40245 0.42637 0.46092 0.48247 0.48880 Eigenvalues --- 0.531451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.94956264D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94320 0.05680 Iteration 1 RMS(Cart)= 0.00022334 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 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 2.64157 -0.00001 0.00001 -0.00004 -0.00002 2.64154 R2 2.61785 0.00000 -0.00001 0.00002 0.00001 2.61786 R3 2.04645 0.00000 0.00000 -0.00001 -0.00001 2.04645 R4 2.58074 0.00002 0.00000 0.00002 0.00003 2.58077 R5 2.63555 0.00001 0.00000 0.00002 0.00002 2.63557 R6 2.68301 0.00000 -0.00002 0.00002 -0.00001 2.68300 R7 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R8 2.06786 0.00000 0.00000 -0.00001 -0.00001 2.06786 R9 2.06818 0.00000 0.00000 0.00001 0.00001 2.06819 R10 2.63559 -0.00001 0.00001 -0.00004 -0.00003 2.63556 R11 2.04294 0.00000 -0.00001 0.00001 0.00000 2.04294 R12 2.62186 0.00001 -0.00001 0.00002 0.00002 2.62187 R13 2.04819 0.00000 0.00000 0.00000 0.00000 2.04818 R14 2.63603 -0.00001 0.00001 -0.00003 -0.00003 2.63600 R15 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 R16 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 A1 2.09486 0.00000 0.00001 -0.00004 -0.00002 2.09484 A2 2.07008 -0.00001 0.00000 -0.00003 -0.00004 2.07004 A3 2.11825 0.00001 -0.00001 0.00007 0.00006 2.11831 A4 2.02063 0.00000 -0.00004 0.00004 0.00000 2.02064 A5 2.09111 0.00000 -0.00001 0.00002 0.00001 2.09112 A6 2.17144 0.00000 0.00005 -0.00006 -0.00001 2.17143 A7 2.06535 0.00002 0.00003 0.00002 0.00005 2.06540 A8 1.84862 -0.00001 -0.00003 -0.00002 -0.00005 1.84857 A9 1.94213 0.00000 0.00000 -0.00001 -0.00001 1.94212 A10 1.94673 0.00001 0.00003 0.00001 0.00004 1.94677 A11 1.91036 0.00000 0.00000 0.00003 0.00003 1.91039 A12 1.90513 0.00000 -0.00001 -0.00003 -0.00004 1.90510 A13 1.90958 0.00000 0.00001 0.00001 0.00002 1.90960 A14 2.08518 0.00000 0.00000 0.00002 0.00002 2.08520 A15 2.11255 -0.00001 0.00003 -0.00007 -0.00004 2.11251 A16 2.08545 0.00000 -0.00002 0.00005 0.00003 2.08547 A17 2.11090 -0.00001 0.00001 -0.00004 -0.00003 2.11087 A18 2.07727 0.00000 -0.00001 0.00003 0.00003 2.07730 A19 2.09501 0.00000 -0.00001 0.00001 0.00000 2.09501 A20 2.07981 0.00000 -0.00001 0.00002 0.00001 2.07982 A21 2.10176 0.00001 0.00000 0.00004 0.00004 2.10179 A22 2.10162 -0.00001 0.00001 -0.00006 -0.00005 2.10157 A23 2.10448 0.00000 0.00000 0.00002 0.00001 2.10450 A24 2.08337 0.00001 0.00000 0.00006 0.00006 2.08343 A25 2.09532 -0.00001 0.00001 -0.00008 -0.00007 2.09525 D1 3.13519 -0.00019 -0.00005 -0.00016 -0.00021 3.13498 D2 -0.00843 0.00018 0.00003 -0.00001 0.00002 -0.00840 D3 -0.00451 -0.00022 -0.00006 -0.00015 -0.00021 -0.00471 D4 3.13506 0.00015 0.00003 0.00000 0.00003 3.13509 D5 0.00527 -0.00007 -0.00001 0.00002 0.00001 0.00528 D6 -3.14057 -0.00005 0.00000 0.00001 0.00000 -3.14057 D7 -3.13827 -0.00004 -0.00001 0.00001 0.00001 -3.13827 D8 -0.00093 -0.00002 0.00000 0.00000 0.00000 -0.00093 D9 2.99184 0.00125 0.00000 0.00000 0.00000 2.99184 D10 -0.14762 0.00086 -0.00009 -0.00016 -0.00024 -0.14786 D11 0.00665 -0.00018 -0.00003 -0.00006 -0.00009 0.00657 D12 -3.13845 -0.00016 -0.00005 0.00005 0.00000 -3.13845 D13 -3.13715 0.00023 0.00006 0.00011 0.00017 -3.13698 D14 0.00093 0.00025 0.00004 0.00022 0.00025 0.00119 D15 -3.06389 -0.00001 -0.00028 -0.00012 -0.00040 -3.06429 D16 -0.98930 -0.00001 -0.00030 -0.00010 -0.00040 -0.98970 D17 1.14851 0.00000 -0.00027 -0.00007 -0.00035 1.14816 D18 -0.00175 0.00008 0.00001 0.00010 0.00012 -0.00163 D19 3.13970 0.00005 0.00001 0.00000 0.00000 3.13971 D20 -3.13989 0.00006 0.00003 0.00000 0.00003 -3.13985 D21 0.00157 0.00003 0.00003 -0.00011 -0.00008 0.00148 D22 -0.00142 0.00003 0.00000 -0.00009 -0.00009 -0.00151 D23 -3.14128 -0.00001 0.00000 -0.00005 -0.00006 -3.14134 D24 3.14031 0.00006 0.00001 0.00002 0.00003 3.14034 D25 0.00045 0.00001 0.00000 0.00006 0.00006 0.00051 D26 -0.00034 -0.00004 -0.00001 0.00003 0.00002 -0.00032 D27 -3.13766 -0.00006 -0.00001 0.00004 0.00003 -3.13763 D28 3.13952 0.00001 0.00000 -0.00001 -0.00001 3.13951 D29 0.00221 -0.00001 0.00000 0.00000 0.00000 0.00220 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000969 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.077853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3853 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3657 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3947 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4198 -DE/DX = 0.0 ! ! R7 R(4,14) 1.088 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0943 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0944 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0811 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3874 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3949 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0828 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.0265 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6066 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3668 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.7738 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8118 -DE/DX = 0.0 ! ! A6 A(3,2,5) 124.4143 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.3357 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9182 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.2756 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.5392 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4558 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.1561 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4109 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.4722 -DE/DX = 0.0 ! ! A15 A(2,5,13) 121.0401 -DE/DX = 0.0 ! ! A16 A(6,5,13) 119.4874 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.9456 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.019 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0353 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1643 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.4219 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.4138 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.578 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.3685 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.053 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.6331 -DE/DX = -0.0002 ! ! D2 D(8,1,2,5) -0.483 -DE/DX = 0.0002 ! ! D3 D(9,1,2,3) -0.2582 -DE/DX = -0.0002 ! ! D4 D(9,1,2,5) 179.6258 -DE/DX = 0.0002 ! ! D5 D(2,1,8,7) 0.302 -DE/DX = -0.0001 ! ! D6 D(2,1,8,10) -179.9417 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -179.8098 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) -0.0535 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 171.42 -DE/DX = 0.0013 ! ! D10 D(5,2,3,4) -8.458 -DE/DX = 0.0009 ! ! D11 D(1,2,5,6) 0.3812 -DE/DX = -0.0002 ! ! D12 D(1,2,5,13) -179.8199 -DE/DX = -0.0002 ! ! D13 D(3,2,5,6) -179.7454 -DE/DX = 0.0002 ! ! D14 D(3,2,5,13) 0.0534 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) -175.548 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -56.6829 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 65.8047 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.1003 -DE/DX = 0.0001 ! ! D19 D(2,5,6,12) 179.8917 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -179.9023 -DE/DX = 0.0001 ! ! D21 D(13,5,6,12) 0.0897 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0814 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.9822 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.9267 -DE/DX = 0.0001 ! ! D25 D(12,6,7,11) 0.0259 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.0197 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.7744 -DE/DX = -0.0001 ! ! D28 D(11,7,8,1) 179.8811 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.1264 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03717273 RMS(Int)= 0.01145756 Iteration 2 RMS(Cart)= 0.00116924 RMS(Int)= 0.01142699 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.01142699 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01142699 Iteration 1 RMS(Cart)= 0.01520148 RMS(Int)= 0.00466885 Iteration 2 RMS(Cart)= 0.00621667 RMS(Int)= 0.00520181 Iteration 3 RMS(Cart)= 0.00253926 RMS(Int)= 0.00567788 Iteration 4 RMS(Cart)= 0.00103695 RMS(Int)= 0.00590414 Iteration 5 RMS(Cart)= 0.00042344 RMS(Int)= 0.00600111 Iteration 6 RMS(Cart)= 0.00017291 RMS(Int)= 0.00604142 Iteration 7 RMS(Cart)= 0.00007061 RMS(Int)= 0.00605800 Iteration 8 RMS(Cart)= 0.00002883 RMS(Int)= 0.00606479 Iteration 9 RMS(Cart)= 0.00001177 RMS(Int)= 0.00606756 Iteration 10 RMS(Cart)= 0.00000481 RMS(Int)= 0.00606870 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00606916 Iteration 12 RMS(Cart)= 0.00000080 RMS(Int)= 0.00606935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205122 -0.733797 -0.473451 2 6 0 0.265799 -0.180304 0.720898 3 8 0 1.594288 -0.365103 0.977945 4 6 0 2.130172 0.175185 2.177021 5 6 0 -0.622051 0.463278 1.582886 6 6 0 -1.968566 0.562697 1.233204 7 6 0 -2.438769 0.023268 0.044629 8 6 0 -1.545993 -0.629065 -0.805574 9 1 0 0.498584 -1.238764 -1.123494 10 1 0 -1.898201 -1.058306 -1.736362 11 1 0 -3.486184 0.104244 -0.218001 12 1 0 -2.650904 1.067611 1.907158 13 1 0 -0.282848 0.885597 2.518500 14 1 0 3.200457 -0.016854 2.138256 15 1 0 1.955360 1.253979 2.239674 16 1 0 1.709271 -0.313666 3.061648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398067 0.000000 3 O 2.341018 1.365689 0.000000 4 C 3.647581 2.392186 1.420164 0.000000 5 C 2.415645 1.394812 2.442197 2.830323 0.000000 6 C 2.775483 2.409751 3.690515 4.223815 1.394728 7 C 2.414691 2.795258 4.157819 5.044343 2.420807 8 C 1.385356 2.411243 3.621047 4.801758 2.784174 9 H 1.082935 2.139230 2.525846 3.943948 3.387811 10 H 2.136999 3.389972 4.477217 5.750118 3.867969 11 H 3.396017 3.878128 5.240398 6.106113 3.402258 12 H 3.859303 3.386985 4.575780 4.871133 2.141639 13 H 3.402977 2.160679 2.731519 2.538495 1.081104 14 H 4.351206 3.263103 2.011810 1.088068 3.892369 15 H 3.997498 2.686721 2.084169 1.094660 2.774820 16 H 4.042071 2.753273 2.087507 1.094852 2.868003 6 7 8 9 10 6 C 0.000000 7 C 1.387366 0.000000 8 C 2.399059 1.394787 0.000000 9 H 3.858253 3.403715 2.157105 0.000000 10 H 3.383922 2.152660 1.083819 2.480474 0.000000 11 H 2.149265 1.082871 2.155765 4.301391 2.485685 12 H 1.083853 2.145849 3.385034 4.942013 4.285011 13 H 2.144271 3.392881 3.865127 4.288084 4.948937 14 H 5.279565 6.015460 5.618695 4.408197 6.487959 15 H 4.109508 5.063718 5.007881 4.432478 6.000455 16 H 4.199727 5.140249 5.064744 4.453873 6.048905 11 12 13 14 15 11 H 0.000000 12 H 2.478320 0.000000 13 H 4.284894 2.452460 0.000000 14 H 7.090683 5.955494 3.618344 0.000000 15 H 6.080498 4.622010 2.285393 1.782013 0.000000 16 H 6.158206 4.717192 2.387839 1.778873 1.787096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0692298 1.5654920 1.2053232 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0245298136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.73D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.002561 0.030779 -0.021048 Rot= 0.999996 0.000884 -0.001601 -0.002358 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876928152 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000349356 0.000969269 -0.000639080 2 6 -0.001106654 -0.004140615 0.002326827 3 8 0.000229354 0.001672247 -0.000572312 4 6 0.000054524 0.000393377 -0.000308818 5 6 0.000253809 0.000959339 -0.000327405 6 6 0.000053193 0.000239138 -0.000175573 7 6 -0.000149822 -0.000091895 0.000175604 8 6 0.000327090 0.000454875 -0.000297289 9 1 -0.000028415 -0.000131617 0.000042562 10 1 0.000010758 -0.000085383 0.000088472 11 1 0.000018504 -0.000027172 0.000031976 12 1 0.000016536 -0.000002397 0.000016580 13 1 -0.000143470 -0.000064117 -0.000028754 14 1 -0.000028432 0.000103195 -0.000052591 15 1 0.000728790 -0.000333932 0.000140500 16 1 -0.000585121 0.000085688 -0.000420700 ------------------------------------------------------------------- Cartesian Forces: Max 0.004140615 RMS 0.000811333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001067682 RMS 0.000354255 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 22 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00744 0.01794 0.01989 0.02165 0.02200 Eigenvalues --- 0.02256 0.02307 0.02596 0.02685 0.02883 Eigenvalues --- 0.09599 0.10298 0.12147 0.12260 0.13034 Eigenvalues --- 0.15222 0.15908 0.15973 0.18025 0.19007 Eigenvalues --- 0.19455 0.21230 0.21700 0.23828 0.27300 Eigenvalues --- 0.32048 0.33752 0.33985 0.34598 0.35374 Eigenvalues --- 0.35535 0.35721 0.35885 0.36058 0.36227 Eigenvalues --- 0.40246 0.42635 0.46089 0.48246 0.48881 Eigenvalues --- 0.531461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.78635478D-04 EMin= 7.43917987D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02051648 RMS(Int)= 0.00045759 Iteration 2 RMS(Cart)= 0.00051834 RMS(Int)= 0.00006042 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00006042 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64196 -0.00007 0.00000 0.00032 0.00036 2.64232 R2 2.61794 -0.00018 0.00000 -0.00068 -0.00068 2.61726 R3 2.04645 0.00002 0.00000 0.00006 0.00006 2.04651 R4 2.58078 -0.00011 0.00000 -0.00057 -0.00057 2.58021 R5 2.63581 0.00009 0.00000 -0.00035 -0.00032 2.63549 R6 2.68372 -0.00037 0.00000 -0.00189 -0.00189 2.68183 R7 2.05615 -0.00005 0.00000 -0.00026 -0.00026 2.05589 R8 2.06861 -0.00043 0.00000 -0.00047 -0.00047 2.06814 R9 2.06897 -0.00015 0.00000 -0.00092 -0.00092 2.06805 R10 2.63565 -0.00002 0.00000 0.00052 0.00052 2.63617 R11 2.04299 -0.00010 0.00000 -0.00037 -0.00037 2.04262 R12 2.62174 -0.00002 0.00000 -0.00040 -0.00043 2.62131 R13 2.04818 0.00000 0.00000 0.00003 0.00003 2.04821 R14 2.63577 0.00014 0.00000 0.00072 0.00069 2.63645 R15 2.04633 -0.00003 0.00000 -0.00012 -0.00012 2.04621 R16 2.04812 -0.00004 0.00000 -0.00012 -0.00012 2.04800 A1 2.09543 -0.00006 0.00000 -0.00004 0.00002 2.09545 A2 2.06976 0.00005 0.00000 0.00014 0.00011 2.06988 A3 2.11799 0.00002 0.00000 -0.00010 -0.00013 2.11786 A4 2.02070 -0.00049 0.00000 -0.00184 -0.00215 2.01855 A5 2.09002 0.00014 0.00000 0.00074 0.00056 2.09059 A6 2.17161 0.00040 0.00000 0.00275 0.00243 2.17405 A7 2.06519 0.00059 0.00000 0.00143 0.00143 2.06662 A8 1.84829 0.00002 0.00000 -0.00037 -0.00037 1.84792 A9 1.94227 0.00078 0.00000 0.00258 0.00258 1.94486 A10 1.94687 -0.00086 0.00000 -0.00211 -0.00210 1.94477 A11 1.91035 -0.00043 0.00000 -0.00281 -0.00281 1.90753 A12 1.90512 0.00045 0.00000 0.00263 0.00263 1.90776 A13 1.90963 0.00004 0.00000 0.00004 0.00005 1.90968 A14 2.08574 -0.00011 0.00000 -0.00086 -0.00080 2.08493 A15 2.11222 0.00017 0.00000 0.00179 0.00176 2.11398 A16 2.08523 -0.00006 0.00000 -0.00093 -0.00095 2.08428 A17 2.11096 0.00001 0.00000 0.00061 0.00061 2.11157 A18 2.07727 -0.00002 0.00000 -0.00051 -0.00051 2.07676 A19 2.09495 0.00002 0.00000 -0.00009 -0.00009 2.09486 A20 2.07960 0.00000 0.00000 -0.00016 -0.00019 2.07940 A21 2.10195 0.00000 0.00000 -0.00020 -0.00018 2.10176 A22 2.10164 0.00000 0.00000 0.00037 0.00038 2.10202 A23 2.10453 0.00003 0.00000 -0.00010 -0.00010 2.10442 A24 2.08344 -0.00004 0.00000 -0.00033 -0.00033 2.08311 A25 2.09522 0.00001 0.00000 0.00043 0.00043 2.09565 D1 3.11243 0.00080 0.00000 0.02810 0.02804 3.14047 D2 0.01306 -0.00039 0.00000 -0.01311 -0.01311 -0.00005 D3 -0.03052 0.00082 0.00000 0.02959 0.02954 -0.00099 D4 -3.12990 -0.00038 0.00000 -0.01162 -0.01161 -3.14151 D5 -0.00301 0.00008 0.00000 0.00313 0.00311 0.00011 D6 3.13678 0.00015 0.00000 0.00485 0.00485 -3.14156 D7 3.13999 0.00006 0.00000 0.00160 0.00157 3.14156 D8 -0.00341 0.00014 0.00000 0.00332 0.00331 -0.00010 D9 3.14143 -0.00107 0.00000 0.00000 0.00000 3.14144 D10 -0.04459 0.00018 0.00000 0.04331 0.04331 -0.00128 D11 -0.01509 0.00043 0.00000 0.01511 0.01511 0.00002 D12 3.12554 0.00043 0.00000 0.01525 0.01526 3.14080 D13 -3.11060 -0.00085 0.00000 -0.02976 -0.02981 -3.14041 D14 0.03003 -0.00085 0.00000 -0.02962 -0.02966 0.00037 D15 -3.06427 -0.00050 0.00000 -0.07755 -0.07755 3.14137 D16 -0.98982 -0.00058 0.00000 -0.07976 -0.07976 -1.06958 D17 1.14827 -0.00059 0.00000 -0.07935 -0.07935 1.06891 D18 0.00725 -0.00016 0.00000 -0.00728 -0.00728 -0.00004 D19 -3.13772 -0.00013 0.00000 -0.00403 -0.00403 3.14144 D20 -3.13340 -0.00016 0.00000 -0.00741 -0.00743 -3.14083 D21 0.00482 -0.00013 0.00000 -0.00417 -0.00417 0.00064 D22 0.00275 -0.00015 0.00000 -0.00267 -0.00267 0.00009 D23 3.14029 -0.00001 0.00000 0.00102 0.00102 3.14131 D24 -3.13543 -0.00019 0.00000 -0.00595 -0.00596 -3.14138 D25 0.00210 -0.00004 0.00000 -0.00226 -0.00227 -0.00016 D26 -0.00489 0.00019 0.00000 0.00477 0.00477 -0.00012 D27 3.13852 0.00012 0.00000 0.00303 0.00302 3.14154 D28 3.14076 0.00005 0.00000 0.00107 0.00108 -3.14135 D29 0.00099 -0.00003 0.00000 -0.00066 -0.00067 0.00032 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.095312 0.001800 NO RMS Displacement 0.020561 0.001200 NO Predicted change in Energy=-1.428369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204946 -0.732960 -0.471964 2 6 0 0.261972 -0.190714 0.729316 3 8 0 1.596934 -0.347497 0.969273 4 6 0 2.133343 0.181005 2.172174 5 6 0 -0.625708 0.456449 1.588521 6 6 0 -1.972143 0.554612 1.237089 7 6 0 -2.440349 0.018395 0.046539 8 6 0 -1.544775 -0.627202 -0.806457 9 1 0 0.500991 -1.231387 -1.124682 10 1 0 -1.894285 -1.051661 -1.740374 11 1 0 -3.487433 0.099596 -0.217088 12 1 0 -2.655385 1.059027 1.910526 13 1 0 -0.288366 0.882779 2.522761 14 1 0 3.195044 -0.055742 2.153904 15 1 0 2.005797 1.266730 2.223819 16 1 0 1.674603 -0.281430 3.051575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398255 0.000000 3 O 2.339342 1.365389 0.000000 4 C 3.646148 2.392080 1.419161 0.000000 5 C 2.416057 1.394642 2.443345 2.833528 0.000000 6 C 2.775192 2.409277 3.691049 4.227172 1.395001 7 C 2.414623 2.795075 4.157520 5.046130 2.421264 8 C 1.384995 2.411110 3.619639 4.801457 2.784762 9 H 1.082966 2.139495 2.523292 3.940645 3.388171 10 H 2.136422 3.389696 4.475114 5.748850 3.868490 11 H 3.396003 3.877885 5.240051 6.108054 3.402504 12 H 3.859032 3.386455 4.576733 4.875582 2.141583 13 H 3.403815 2.161413 2.735189 2.545598 1.080909 14 H 4.348993 3.263523 2.010578 1.087930 3.896171 15 H 4.019129 2.720039 2.084894 1.094411 2.825771 16 H 4.018945 2.719677 2.084797 1.094365 2.824256 6 7 8 9 10 6 C 0.000000 7 C 1.387139 0.000000 8 C 2.399043 1.395152 0.000000 9 H 3.857997 3.403702 2.156725 0.000000 10 H 3.384000 2.153198 1.083754 2.479662 0.000000 11 H 2.148900 1.082810 2.156273 4.301484 2.486748 12 H 1.083868 2.145601 3.385087 4.941780 4.285247 13 H 2.143771 3.392620 3.865527 4.289128 4.949278 14 H 5.283267 6.016987 5.617489 4.403316 6.485254 15 H 4.159899 5.105596 5.037471 4.440438 6.024981 16 H 4.158134 5.104210 5.036701 4.440823 6.024366 11 12 13 14 15 11 H 0.000000 12 H 2.477811 0.000000 13 H 4.284178 2.451260 0.000000 14 H 7.092336 5.960660 3.626434 0.000000 15 H 6.123382 4.676315 2.345201 1.779924 0.000000 16 H 6.121760 4.674143 2.342706 1.780026 1.786524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0710232 1.5649929 1.2050885 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0285960090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.002822 0.004853 0.000286 Rot= 0.999998 -0.001017 -0.000592 -0.001576 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.877066571 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000050772 0.000012260 0.000016849 2 6 -0.000071720 -0.000188758 -0.000239679 3 8 -0.000145807 0.000057519 -0.000037697 4 6 0.000075893 0.000051663 0.000107647 5 6 -0.000042563 -0.000003702 -0.000021597 6 6 0.000058413 0.000066946 0.000087333 7 6 0.000046540 -0.000057578 -0.000051161 8 6 -0.000054561 0.000033862 0.000047729 9 1 0.000008633 0.000011614 0.000033987 10 1 -0.000046033 0.000010736 0.000009282 11 1 -0.000002317 -0.000011275 -0.000024734 12 1 0.000010284 -0.000001964 0.000004703 13 1 0.000126872 0.000025968 0.000037478 14 1 0.000051176 0.000002610 0.000042746 15 1 -0.000037569 0.000004077 -0.000011666 16 1 -0.000028015 -0.000013978 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239679 RMS 0.000066031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000381091 RMS 0.000078351 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 22 out of 43 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=-1.43D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.0624D+00 4.7496D-01 Trust test= 9.69D-01 RLast= 1.58D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00769 0.01795 0.01991 0.02163 0.02199 Eigenvalues --- 0.02256 0.02307 0.02564 0.02673 0.02875 Eigenvalues --- 0.09598 0.10299 0.12149 0.12264 0.13034 Eigenvalues --- 0.15244 0.15909 0.15976 0.18025 0.18950 Eigenvalues --- 0.19479 0.21254 0.21715 0.23842 0.27519 Eigenvalues --- 0.32047 0.33793 0.34034 0.34601 0.35374 Eigenvalues --- 0.35535 0.35722 0.35889 0.36080 0.36275 Eigenvalues --- 0.40252 0.42641 0.46092 0.48253 0.48886 Eigenvalues --- 0.531921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58271171D-06 EMin= 7.68743692D-03 Quartic linear search produced a step of -0.00466. Iteration 1 RMS(Cart)= 0.00140967 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 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 2.64232 -0.00010 0.00000 -0.00037 -0.00037 2.64195 R2 2.61726 0.00005 0.00000 0.00021 0.00021 2.61747 R3 2.04651 -0.00002 0.00000 -0.00004 -0.00004 2.04647 R4 2.58021 -0.00009 0.00000 -0.00005 -0.00005 2.58016 R5 2.63549 -0.00007 0.00000 0.00006 0.00006 2.63556 R6 2.68183 0.00017 0.00001 0.00056 0.00057 2.68239 R7 2.05589 0.00005 0.00000 0.00010 0.00010 2.05599 R8 2.06814 0.00001 0.00000 -0.00003 -0.00003 2.06811 R9 2.06805 0.00002 0.00000 0.00002 0.00002 2.06807 R10 2.63617 -0.00008 0.00000 -0.00026 -0.00026 2.63591 R11 2.04262 0.00008 0.00000 0.00016 0.00016 2.04278 R12 2.62131 0.00008 0.00000 0.00023 0.00023 2.62155 R13 2.04821 -0.00001 0.00000 -0.00002 -0.00002 2.04819 R14 2.63645 -0.00004 0.00000 -0.00017 -0.00018 2.63628 R15 2.04621 0.00001 0.00000 0.00002 0.00002 2.04624 R16 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A1 2.09545 -0.00009 0.00000 -0.00040 -0.00040 2.09505 A2 2.06988 0.00001 0.00000 0.00006 0.00006 2.06993 A3 2.11786 0.00008 0.00000 0.00034 0.00035 2.11820 A4 2.01855 0.00027 0.00001 0.00091 0.00093 2.01948 A5 2.09059 0.00011 0.00000 0.00034 0.00034 2.09092 A6 2.17405 -0.00038 -0.00001 -0.00125 -0.00126 2.17278 A7 2.06662 -0.00022 -0.00001 -0.00051 -0.00052 2.06610 A8 1.84792 0.00011 0.00000 0.00044 0.00044 1.84836 A9 1.94486 -0.00005 -0.00001 -0.00025 -0.00026 1.94459 A10 1.94477 -0.00006 0.00001 -0.00042 -0.00041 1.94436 A11 1.90753 0.00001 0.00001 0.00017 0.00018 1.90772 A12 1.90776 -0.00001 -0.00001 0.00010 0.00009 1.90785 A13 1.90968 0.00000 0.00000 -0.00002 -0.00002 1.90966 A14 2.08493 0.00001 0.00000 0.00010 0.00011 2.08504 A15 2.11398 -0.00011 -0.00001 -0.00070 -0.00071 2.11327 A16 2.08428 0.00010 0.00000 0.00060 0.00060 2.08488 A17 2.11157 -0.00007 0.00000 -0.00036 -0.00036 2.11121 A18 2.07676 0.00003 0.00000 0.00022 0.00023 2.07698 A19 2.09486 0.00004 0.00000 0.00014 0.00014 2.09499 A20 2.07940 0.00003 0.00000 0.00019 0.00019 2.07959 A21 2.10176 0.00002 0.00000 0.00010 0.00011 2.10187 A22 2.10202 -0.00005 0.00000 -0.00029 -0.00030 2.10172 A23 2.10442 0.00001 0.00000 0.00013 0.00013 2.10456 A24 2.08311 0.00004 0.00000 0.00018 0.00018 2.08329 A25 2.09565 -0.00005 0.00000 -0.00031 -0.00031 2.09534 D1 3.14047 0.00000 -0.00013 0.00044 0.00031 3.14078 D2 -0.00005 -0.00001 0.00006 -0.00062 -0.00056 -0.00061 D3 -0.00099 0.00001 -0.00014 0.00058 0.00044 -0.00055 D4 -3.14151 -0.00001 0.00005 -0.00048 -0.00043 3.14124 D5 0.00011 0.00001 -0.00001 0.00021 0.00019 0.00030 D6 -3.14156 0.00000 -0.00002 0.00018 0.00015 -3.14141 D7 3.14156 0.00000 -0.00001 0.00007 0.00006 -3.14156 D8 -0.00010 0.00000 -0.00002 0.00004 0.00002 -0.00008 D9 3.14144 0.00003 0.00000 0.00000 0.00000 3.14144 D10 -0.00128 0.00005 -0.00020 0.00112 0.00091 -0.00037 D11 0.00002 0.00001 -0.00007 0.00054 0.00047 0.00049 D12 3.14080 0.00002 -0.00007 0.00086 0.00078 3.14158 D13 -3.14041 -0.00001 0.00014 -0.00062 -0.00048 -3.14089 D14 0.00037 0.00000 0.00014 -0.00030 -0.00016 0.00021 D15 3.14137 0.00000 0.00036 0.00006 0.00042 -3.14140 D16 -1.06958 0.00005 0.00037 0.00039 0.00076 -1.06882 D17 1.06891 -0.00003 0.00037 -0.00011 0.00026 1.06917 D18 -0.00004 0.00000 0.00003 -0.00005 -0.00002 -0.00005 D19 3.14144 0.00000 0.00002 -0.00021 -0.00019 3.14125 D20 -3.14083 -0.00001 0.00003 -0.00036 -0.00033 -3.14116 D21 0.00064 -0.00001 0.00002 -0.00052 -0.00050 0.00014 D22 0.00009 -0.00001 0.00001 -0.00036 -0.00035 -0.00026 D23 3.14131 0.00000 0.00000 -0.00005 -0.00005 3.14126 D24 -3.14138 -0.00001 0.00003 -0.00020 -0.00017 -3.14156 D25 -0.00016 0.00000 0.00001 0.00011 0.00013 -0.00004 D26 -0.00012 0.00001 -0.00002 0.00028 0.00026 0.00013 D27 3.14154 0.00001 -0.00001 0.00031 0.00030 -3.14134 D28 -3.14135 0.00000 -0.00001 -0.00003 -0.00004 -3.14139 D29 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.005474 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-7.943970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204857 -0.733478 -0.472729 2 6 0 0.262322 -0.191638 0.728406 3 8 0 1.597250 -0.347638 0.968925 4 6 0 2.132240 0.181338 2.172604 5 6 0 -0.624648 0.456070 1.587989 6 6 0 -1.971120 0.554808 1.237417 7 6 0 -2.439897 0.018436 0.047018 8 6 0 -1.544961 -0.627249 -0.806427 9 1 0 0.500802 -1.231908 -1.125706 10 1 0 -1.895339 -1.051383 -1.740168 11 1 0 -3.487039 0.099804 -0.216382 12 1 0 -2.653913 1.059448 1.911122 13 1 0 -0.285834 0.882476 2.521761 14 1 0 3.194346 -0.053911 2.155490 15 1 0 2.002901 1.266833 2.224313 16 1 0 1.673039 -0.282007 3.051301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398060 0.000000 3 O 2.339836 1.365364 0.000000 4 C 3.646464 2.391948 1.419462 0.000000 5 C 2.416155 1.394677 2.442543 2.831552 0.000000 6 C 2.775601 2.409261 3.690497 4.225118 1.394862 7 C 2.414728 2.794711 4.157220 5.044709 2.421001 8 C 1.385105 2.410755 3.619883 4.801067 2.784562 9 H 1.082944 2.139338 2.524206 3.941789 3.388222 10 H 2.136631 3.389472 4.475782 5.748981 3.868294 11 H 3.395996 3.877534 5.239767 6.106570 3.402347 12 H 3.859431 3.386512 4.576026 4.873060 2.141588 13 H 3.403650 2.161092 2.733219 2.541769 1.080994 14 H 4.350164 3.263787 2.011200 1.087981 3.894464 15 H 4.018641 2.719281 2.084962 1.094396 2.822456 16 H 4.018595 2.719215 2.084788 1.094378 2.822305 6 7 8 9 10 6 C 0.000000 7 C 1.387262 0.000000 8 C 2.399202 1.395059 0.000000 9 H 3.858381 3.403873 2.157011 0.000000 10 H 3.384022 2.152925 1.083755 2.480251 0.000000 11 H 2.149085 1.082823 2.156021 4.301535 2.486094 12 H 1.083857 2.145786 3.385233 4.942152 4.285203 13 H 2.144084 3.392773 3.865425 4.288757 4.949177 14 H 5.281614 6.016277 5.618069 4.405577 6.486601 15 H 4.156175 5.102701 5.035897 4.441017 6.023911 16 H 4.155759 5.102179 5.035552 4.441153 6.023574 11 12 13 14 15 11 H 0.000000 12 H 2.478163 0.000000 13 H 4.284591 2.451938 0.000000 14 H 7.091566 5.958307 3.622517 0.000000 15 H 6.120326 4.671939 2.339767 1.780069 0.000000 16 H 6.119635 4.671405 2.339576 1.780135 1.786512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0697142 1.5656194 1.2053859 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0459475826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000307 -0.000304 -0.000252 Rot= 1.000000 0.000015 -0.000016 0.000018 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) = -346.877067358 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000000116 -0.000030935 -0.000001459 2 6 -0.000003817 0.000012826 -0.000037380 3 8 0.000003618 0.000032737 0.000013649 4 6 0.000022635 -0.000027222 -0.000001713 5 6 -0.000037549 0.000005643 0.000011543 6 6 0.000015883 0.000009011 0.000020403 7 6 0.000006412 -0.000002770 -0.000007180 8 6 -0.000005742 0.000002083 0.000020663 9 1 -0.000002452 0.000000329 0.000007768 10 1 -0.000019890 0.000002126 0.000003591 11 1 -0.000000142 -0.000003232 -0.000003678 12 1 0.000003978 0.000004388 0.000000203 13 1 0.000010837 0.000004332 -0.000013166 14 1 0.000000119 -0.000007968 -0.000006911 15 1 0.000000500 -0.000000300 -0.000006633 16 1 0.000005726 -0.000001049 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037549 RMS 0.000013685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000071510 RMS 0.000012425 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 22 out of 43 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= -7.88D-07 DEPred=-7.94D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 3.16D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00769 0.01793 0.01983 0.02165 0.02200 Eigenvalues --- 0.02256 0.02307 0.02536 0.02668 0.02881 Eigenvalues --- 0.09590 0.10292 0.12170 0.12273 0.13032 Eigenvalues --- 0.14808 0.15871 0.15962 0.18014 0.19000 Eigenvalues --- 0.19390 0.20907 0.21697 0.23448 0.27784 Eigenvalues --- 0.32075 0.33883 0.34588 0.34827 0.35372 Eigenvalues --- 0.35530 0.35725 0.35867 0.36129 0.36993 Eigenvalues --- 0.40200 0.42665 0.46171 0.48175 0.48917 Eigenvalues --- 0.552141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.50538556D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99073 0.00927 Iteration 1 RMS(Cart)= 0.00016793 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64195 0.00000 0.00000 -0.00001 -0.00001 2.64194 R2 2.61747 0.00000 0.00000 0.00001 0.00001 2.61748 R3 2.04647 0.00000 0.00000 -0.00001 -0.00001 2.04645 R4 2.58016 0.00002 0.00000 0.00001 0.00001 2.58017 R5 2.63556 0.00002 0.00000 0.00003 0.00003 2.63559 R6 2.68239 0.00000 -0.00001 -0.00002 -0.00002 2.68237 R7 2.05599 0.00000 0.00000 0.00000 0.00000 2.05599 R8 2.06811 0.00000 0.00000 0.00001 0.00001 2.06812 R9 2.06807 0.00000 0.00000 0.00002 0.00002 2.06809 R10 2.63591 -0.00002 0.00000 -0.00004 -0.00004 2.63587 R11 2.04278 -0.00001 0.00000 -0.00001 -0.00001 2.04277 R12 2.62155 0.00001 0.00000 0.00003 0.00003 2.62157 R13 2.04819 0.00000 0.00000 -0.00001 -0.00001 2.04819 R14 2.63628 -0.00002 0.00000 -0.00004 -0.00004 2.63624 R15 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R16 2.04800 0.00000 0.00000 0.00001 0.00001 2.04801 A1 2.09505 -0.00001 0.00000 -0.00005 -0.00005 2.09500 A2 2.06993 0.00000 0.00000 -0.00003 -0.00003 2.06990 A3 2.11820 0.00001 0.00000 0.00009 0.00008 2.11829 A4 2.01948 -0.00001 -0.00001 0.00000 -0.00001 2.01947 A5 2.09092 0.00000 0.00000 0.00003 0.00003 2.09095 A6 2.17278 0.00001 0.00001 -0.00003 -0.00002 2.17277 A7 2.06610 0.00007 0.00000 0.00022 0.00023 2.06633 A8 1.84836 -0.00001 0.00000 -0.00002 -0.00002 1.84834 A9 1.94459 0.00000 0.00000 0.00001 0.00001 1.94460 A10 1.94436 0.00000 0.00000 -0.00001 0.00000 1.94436 A11 1.90772 0.00001 0.00000 0.00004 0.00003 1.90775 A12 1.90785 0.00000 0.00000 -0.00001 -0.00001 1.90783 A13 1.90966 0.00000 0.00000 -0.00001 -0.00001 1.90965 A14 2.08504 0.00000 0.00000 0.00001 0.00001 2.08505 A15 2.11327 -0.00001 0.00001 -0.00008 -0.00007 2.11320 A16 2.08488 0.00001 -0.00001 0.00007 0.00006 2.08494 A17 2.11121 -0.00001 0.00000 -0.00005 -0.00004 2.11117 A18 2.07698 0.00000 0.00000 0.00003 0.00003 2.07701 A19 2.09499 0.00000 0.00000 0.00002 0.00002 2.09501 A20 2.07959 0.00001 0.00000 0.00003 0.00003 2.07962 A21 2.10187 0.00001 0.00000 0.00006 0.00006 2.10193 A22 2.10172 -0.00001 0.00000 -0.00009 -0.00009 2.10164 A23 2.10456 0.00001 0.00000 0.00002 0.00002 2.10458 A24 2.08329 0.00001 0.00000 0.00008 0.00008 2.08337 A25 2.09534 -0.00002 0.00000 -0.00010 -0.00010 2.09524 D1 3.14078 -0.00001 0.00000 -0.00009 -0.00009 3.14070 D2 -0.00061 0.00000 0.00001 -0.00011 -0.00011 -0.00072 D3 -0.00055 -0.00001 0.00000 -0.00007 -0.00007 -0.00062 D4 3.14124 0.00000 0.00000 -0.00009 -0.00009 3.14115 D5 0.00030 0.00000 0.00000 0.00007 0.00007 0.00037 D6 -3.14141 0.00000 0.00000 -0.00001 -0.00001 -3.14142 D7 -3.14156 0.00000 0.00000 0.00005 0.00005 -3.14151 D8 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D9 3.14144 0.00004 0.00000 0.00000 0.00000 3.14144 D10 -0.00037 0.00003 -0.00001 0.00003 0.00002 -0.00034 D11 0.00049 0.00000 0.00000 0.00007 0.00007 0.00055 D12 3.14158 0.00000 -0.00001 0.00026 0.00025 -3.14135 D13 -3.14089 0.00001 0.00000 0.00004 0.00005 -3.14084 D14 0.00021 0.00001 0.00000 0.00023 0.00023 0.00043 D15 -3.14140 0.00000 0.00000 0.00017 0.00017 -3.14123 D16 -1.06882 0.00000 -0.00001 0.00021 0.00020 -1.06861 D17 1.06917 0.00000 0.00000 0.00020 0.00020 1.06937 D18 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D19 3.14125 0.00000 0.00000 0.00002 0.00003 3.14127 D20 -3.14116 0.00000 0.00000 -0.00017 -0.00017 -3.14132 D21 0.00014 0.00000 0.00000 -0.00016 -0.00015 -0.00001 D22 -0.00026 0.00000 0.00000 -0.00006 -0.00005 -0.00031 D23 3.14126 0.00000 0.00000 -0.00003 -0.00003 3.14123 D24 -3.14156 0.00000 0.00000 -0.00007 -0.00007 3.14156 D25 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D26 0.00013 0.00000 0.00000 0.00001 0.00001 0.00015 D27 -3.14134 0.00000 0.00000 0.00009 0.00009 -3.14125 D28 -3.14139 0.00000 0.00000 -0.00001 -0.00001 -3.14140 D29 0.00032 0.00000 0.00000 0.00007 0.00007 0.00039 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.587466D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3981 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3851 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3654 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3947 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4195 -DE/DX = 0.0 ! ! R7 R(4,14) 1.088 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0944 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0944 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3949 -DE/DX = 0.0 ! ! R11 R(5,13) 1.081 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3873 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3951 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0828 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.0375 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.5984 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3641 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.7075 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8012 -DE/DX = 0.0 ! ! A6 A(3,2,5) 124.4913 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.3786 -DE/DX = 0.0001 ! ! A8 A(3,4,14) 105.9034 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.4169 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.4037 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3041 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3115 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4155 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.464 -DE/DX = 0.0 ! ! A15 A(2,5,13) 121.0813 -DE/DX = 0.0 ! ! A16 A(6,5,13) 119.4547 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.9633 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.0025 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0343 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1519 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.4283 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.4198 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.5821 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.3638 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0541 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.9537 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -0.0349 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.0314 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 179.98 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) 0.0171 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.9894 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -179.9983 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) -0.0047 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 179.991 -DE/DX = 0.0 ! ! D10 D(5,2,3,4) -0.021 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 0.0279 -DE/DX = 0.0 ! ! D12 D(1,2,5,13) -180.0006 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) -179.9597 -DE/DX = 0.0 ! ! D14 D(3,2,5,13) 0.0118 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -179.9889 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.2387 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.2592 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.003 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) 179.9802 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -179.975 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.0083 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0148 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.9811 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 180.0021 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) -0.002 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.0077 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.9858 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) -179.9882 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.0183 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03712278 RMS(Int)= 0.01145722 Iteration 2 RMS(Cart)= 0.00117476 RMS(Int)= 0.01142656 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.01142656 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01142656 Iteration 1 RMS(Cart)= 0.01520227 RMS(Int)= 0.00466837 Iteration 2 RMS(Cart)= 0.00622024 RMS(Int)= 0.00520127 Iteration 3 RMS(Cart)= 0.00254114 RMS(Int)= 0.00567723 Iteration 4 RMS(Cart)= 0.00103774 RMS(Int)= 0.00590343 Iteration 5 RMS(Cart)= 0.00042375 RMS(Int)= 0.00600036 Iteration 6 RMS(Cart)= 0.00017302 RMS(Int)= 0.00604066 Iteration 7 RMS(Cart)= 0.00007065 RMS(Int)= 0.00605722 Iteration 8 RMS(Cart)= 0.00002885 RMS(Int)= 0.00606401 Iteration 9 RMS(Cart)= 0.00001178 RMS(Int)= 0.00606678 Iteration 10 RMS(Cart)= 0.00000481 RMS(Int)= 0.00606791 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00606838 Iteration 12 RMS(Cart)= 0.00000080 RMS(Int)= 0.00606857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201154 -0.719477 -0.477555 2 6 0 0.276042 -0.123469 0.693871 3 8 0 1.612988 -0.268489 0.930067 4 6 0 2.125718 0.150244 2.186126 5 6 0 -0.613646 0.517218 1.556139 6 6 0 -1.967464 0.577298 1.225560 7 6 0 -2.443188 0.000238 0.057215 8 6 0 -1.548566 -0.651765 -0.791509 9 1 0 0.503501 -1.226258 -1.125162 10 1 0 -1.905344 -1.113142 -1.705023 11 1 0 -3.496216 0.050410 -0.190189 12 1 0 -2.650940 1.081531 1.898872 13 1 0 -0.270615 0.969889 2.475930 14 1 0 3.193818 -0.054640 2.155070 15 1 0 1.967190 1.221692 2.345705 16 1 0 1.673171 -0.411278 3.009816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398278 0.000000 3 O 2.340065 1.365373 0.000000 4 C 3.642245 2.392289 1.419829 0.000000 5 C 2.415673 1.394823 2.442785 2.834726 0.000000 6 C 2.775262 2.409790 3.690841 4.226014 1.394888 7 C 2.414681 2.795504 4.157721 5.042783 2.421004 8 C 1.385161 2.411357 3.620241 4.796863 2.784250 9 H 1.082940 2.139337 2.524332 3.935858 3.387787 10 H 2.136799 3.390072 4.476136 5.743400 3.868040 11 H 3.395989 3.878367 5.240290 6.104341 3.402467 12 H 3.859078 3.386927 4.576266 4.875066 2.141607 13 H 3.403213 2.161018 2.733354 2.549159 1.081017 14 H 4.347248 3.263933 2.011315 1.088017 3.896477 15 H 4.054708 2.719926 2.085697 1.094805 2.789340 16 H 3.971126 2.720001 2.085514 1.094793 2.864405 6 7 8 9 10 6 C 0.000000 7 C 1.387206 0.000000 8 C 2.398883 1.394915 0.000000 9 H 3.858028 3.403716 2.156930 0.000000 10 H 3.383750 2.152760 1.083820 2.480235 0.000000 11 H 2.149195 1.082864 2.155917 4.301371 2.485850 12 H 1.083854 2.145706 3.384921 4.941778 4.284923 13 H 2.144026 3.392709 3.865110 4.288377 4.948911 14 H 5.282251 6.014969 5.615078 4.401184 6.482453 15 H 4.141434 5.116695 5.070749 4.492412 6.070945 16 H 4.173137 5.082481 4.988737 4.373828 5.960544 11 12 13 14 15 11 H 0.000000 12 H 2.478281 0.000000 13 H 4.284640 2.451817 0.000000 14 H 7.089982 5.959675 3.626969 0.000000 15 H 6.136080 4.641813 2.255689 1.780445 0.000000 16 H 6.097193 4.707506 2.443554 1.780492 1.787200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0637787 1.5654567 1.2063581 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0287830600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.77D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.001908 0.032683 -0.017701 Rot= 0.999996 0.000936 -0.001433 -0.002441 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876784062 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000440846 0.001774210 -0.000965505 2 6 -0.001462186 -0.004935195 0.002548729 3 8 0.000369362 0.000726356 -0.000310754 4 6 0.000087326 0.001334977 -0.000406215 5 6 0.000199006 0.000881488 -0.000497677 6 6 0.000147001 0.000307797 -0.000023829 7 6 -0.000052915 -0.000178477 0.000052692 8 6 0.000103069 0.000475083 -0.000363627 9 1 -0.000023182 -0.000126424 0.000069122 10 1 -0.000007369 -0.000088628 0.000091149 11 1 0.000016665 -0.000029777 0.000032371 12 1 0.000009156 0.000000750 0.000013200 13 1 -0.000012208 -0.000047768 0.000036247 14 1 0.000004522 0.000122529 -0.000026286 15 1 0.000726781 -0.000374711 0.000171235 16 1 -0.000545874 0.000157790 -0.000420852 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935195 RMS 0.000944551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002256421 RMS 0.000459702 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 23 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00769 0.01793 0.01983 0.02165 0.02200 Eigenvalues --- 0.02257 0.02308 0.02537 0.02668 0.02881 Eigenvalues --- 0.09590 0.10292 0.12170 0.12271 0.13031 Eigenvalues --- 0.14808 0.15871 0.15962 0.18016 0.18998 Eigenvalues --- 0.19387 0.20902 0.21696 0.23439 0.27782 Eigenvalues --- 0.32073 0.33883 0.34588 0.34821 0.35371 Eigenvalues --- 0.35530 0.35725 0.35867 0.36129 0.36984 Eigenvalues --- 0.40200 0.42662 0.46167 0.48174 0.48918 Eigenvalues --- 0.552121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.68869388D-04 EMin= 7.68777582D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01857583 RMS(Int)= 0.00037798 Iteration 2 RMS(Cart)= 0.00043453 RMS(Int)= 0.00006075 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00006075 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64236 -0.00013 0.00000 -0.00047 -0.00044 2.64192 R2 2.61757 -0.00003 0.00000 0.00005 0.00005 2.61763 R3 2.04646 0.00000 0.00000 0.00000 0.00000 2.04646 R4 2.58018 0.00024 0.00000 0.00056 0.00056 2.58074 R5 2.63583 -0.00008 0.00000 -0.00028 -0.00025 2.63558 R6 2.68309 -0.00012 0.00000 -0.00078 -0.00078 2.68231 R7 2.05605 -0.00002 0.00000 -0.00010 -0.00010 2.05595 R8 2.06888 -0.00045 0.00000 -0.00059 -0.00059 2.06829 R9 2.06886 -0.00017 0.00000 -0.00095 -0.00095 2.06791 R10 2.63596 -0.00012 0.00000 -0.00021 -0.00021 2.63575 R11 2.04283 0.00001 0.00000 -0.00007 -0.00007 2.04276 R12 2.62144 0.00010 0.00000 0.00027 0.00023 2.62167 R13 2.04819 0.00000 0.00000 0.00000 0.00000 2.04818 R14 2.63601 0.00006 0.00000 0.00012 0.00009 2.63610 R15 2.04632 -0.00003 0.00000 -0.00008 -0.00008 2.04624 R16 2.04812 -0.00004 0.00000 -0.00010 -0.00010 2.04803 A1 2.09557 -0.00006 0.00000 -0.00048 -0.00041 2.09516 A2 2.06962 0.00003 0.00000 0.00023 0.00020 2.06982 A3 2.11799 0.00003 0.00000 0.00025 0.00021 2.11820 A4 2.01953 0.00000 0.00000 0.00051 0.00019 2.01971 A5 2.08979 0.00017 0.00000 0.00115 0.00096 2.09075 A6 2.17295 -0.00010 0.00000 0.00009 -0.00023 2.17272 A7 2.06612 0.00016 0.00000 0.00018 0.00018 2.06630 A8 1.84806 0.00004 0.00000 -0.00007 -0.00007 1.84798 A9 1.94473 0.00084 0.00000 0.00287 0.00287 1.94760 A10 1.94448 -0.00084 0.00000 -0.00245 -0.00245 1.94204 A11 1.90774 -0.00046 0.00000 -0.00291 -0.00291 1.90483 A12 1.90783 0.00042 0.00000 0.00264 0.00264 1.91047 A13 1.90969 0.00000 0.00000 -0.00009 -0.00009 1.90960 A14 2.08558 -0.00004 0.00000 -0.00046 -0.00040 2.08518 A15 2.11289 0.00003 0.00000 0.00014 0.00011 2.11300 A16 2.08471 0.00001 0.00000 0.00031 0.00028 2.08500 A17 2.11125 -0.00004 0.00000 -0.00011 -0.00011 2.11114 A18 2.07698 0.00001 0.00000 0.00015 0.00015 2.07713 A19 2.09495 0.00003 0.00000 -0.00003 -0.00003 2.09492 A20 2.07938 0.00003 0.00000 0.00031 0.00027 2.07966 A21 2.10208 -0.00002 0.00000 -0.00023 -0.00021 2.10187 A22 2.10171 -0.00001 0.00000 -0.00006 -0.00005 2.10166 A23 2.10460 -0.00004 0.00000 -0.00014 -0.00014 2.10445 A24 2.08340 0.00001 0.00000 0.00005 0.00005 2.08345 A25 2.09519 0.00003 0.00000 0.00009 0.00009 2.09528 D1 3.11818 0.00099 0.00000 0.02853 0.02853 -3.13647 D2 0.02074 -0.00057 0.00000 -0.01314 -0.01314 0.00759 D3 -0.02640 0.00103 0.00000 0.03003 0.03004 0.00363 D4 -3.12385 -0.00052 0.00000 -0.01164 -0.01164 -3.13549 D5 -0.00791 0.00015 0.00000 0.00324 0.00324 -0.00467 D6 3.13593 0.00020 0.00000 0.00485 0.00485 3.14078 D7 3.13675 0.00010 0.00000 0.00170 0.00170 3.13845 D8 -0.00258 0.00016 0.00000 0.00331 0.00331 0.00072 D9 -2.99216 -0.00226 0.00000 0.00000 0.00000 -2.99216 D10 0.10292 -0.00061 0.00000 0.04393 0.04392 0.14684 D11 -0.02110 0.00061 0.00000 0.01495 0.01496 -0.00614 D12 3.12263 0.00060 0.00000 0.01597 0.01598 3.13860 D13 -3.11442 -0.00109 0.00000 -0.03062 -0.03061 3.13815 D14 0.02930 -0.00110 0.00000 -0.02960 -0.02960 -0.00029 D15 -3.14123 -0.00049 0.00000 -0.07254 -0.07254 3.06942 D16 -1.06873 -0.00056 0.00000 -0.07453 -0.07453 -1.14326 D17 1.06948 -0.00056 0.00000 -0.07435 -0.07435 0.99513 D18 0.00884 -0.00023 0.00000 -0.00704 -0.00703 0.00181 D19 -3.13615 -0.00017 0.00000 -0.00393 -0.00393 -3.14008 D20 -3.13485 -0.00023 0.00000 -0.00804 -0.00804 3.14030 D21 0.00334 -0.00016 0.00000 -0.00493 -0.00493 -0.00159 D22 0.00395 -0.00019 0.00000 -0.00283 -0.00283 0.00112 D23 3.13967 0.00001 0.00000 0.00096 0.00096 3.14063 D24 -3.13420 -0.00025 0.00000 -0.00597 -0.00596 -3.14017 D25 0.00152 -0.00006 0.00000 -0.00218 -0.00218 -0.00066 D26 -0.00443 0.00023 0.00000 0.00474 0.00474 0.00031 D27 3.13489 0.00018 0.00000 0.00312 0.00312 3.13802 D28 -3.14015 0.00004 0.00000 0.00096 0.00096 -3.13919 D29 -0.00083 -0.00002 0.00000 -0.00066 -0.00066 -0.00149 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.087351 0.001800 NO RMS Displacement 0.018596 0.001200 NO Predicted change in Energy=-1.375534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200990 -0.719774 -0.476303 2 6 0 0.272149 -0.134894 0.702079 3 8 0 1.614770 -0.250519 0.923554 4 6 0 2.128621 0.156422 2.182563 5 6 0 -0.617285 0.510105 1.561173 6 6 0 -1.970631 0.570019 1.229108 7 6 0 -2.444343 -0.004266 0.058433 8 6 0 -1.547738 -0.650302 -0.792836 9 1 0 0.505692 -1.220546 -1.126367 10 1 0 -1.902597 -1.106824 -1.709470 11 1 0 -3.496942 0.046578 -0.190470 12 1 0 -2.655006 1.074330 1.901446 13 1 0 -0.274297 0.966902 2.478896 14 1 0 3.188136 -0.090163 2.165491 15 1 0 2.013414 1.234064 2.335293 16 1 0 1.642339 -0.381132 3.002342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398045 0.000000 3 O 2.340253 1.365669 0.000000 4 C 3.642029 2.392318 1.419418 0.000000 5 C 2.416033 1.394690 2.442781 2.837467 0.000000 6 C 2.775540 2.409300 3.690766 4.228949 1.394777 7 C 2.414649 2.794759 4.157581 5.044775 2.420939 8 C 1.385190 2.410893 3.620397 4.797856 2.784537 9 H 1.082938 2.139252 2.524516 3.934330 3.388082 10 H 2.136814 3.389652 4.476376 5.744078 3.868281 11 H 3.395923 3.877580 5.240126 6.106579 3.402284 12 H 3.859365 3.386583 4.576296 4.879003 2.141598 13 H 3.403447 2.160934 2.733090 2.553176 1.080980 14 H 4.343001 3.262905 2.010871 1.087964 3.899583 15 H 4.077516 2.751988 2.087082 1.094491 2.836187 16 H 3.951393 2.688728 2.083070 1.094291 2.824388 6 7 8 9 10 6 C 0.000000 7 C 1.387330 0.000000 8 C 2.399225 1.394964 0.000000 9 H 3.858311 3.403791 2.157080 0.000000 10 H 3.384032 2.152814 1.083769 2.480483 0.000000 11 H 2.149143 1.082821 2.155895 4.301463 2.485887 12 H 1.083853 2.145797 3.385197 4.942076 4.285122 13 H 2.144070 3.392773 3.865389 4.288500 4.949152 14 H 5.284461 6.014307 5.611947 4.394269 6.477999 15 H 4.187746 5.156467 5.100768 4.503491 6.097131 16 H 4.135529 5.050703 4.965120 4.363807 5.940906 11 12 13 14 15 11 H 0.000000 12 H 2.478153 0.000000 13 H 4.284618 2.452093 0.000000 14 H 7.089394 5.963897 3.633738 0.000000 15 H 6.176862 4.691256 2.307731 1.778308 0.000000 16 H 6.065409 4.668781 2.400976 1.781704 1.786479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0663565 1.5646515 1.2059568 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0152960406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.77D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.002525 0.004284 0.000603 Rot= 0.999998 -0.000902 -0.000472 -0.001505 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876920990 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000184452 0.000748447 -0.000354387 2 6 -0.000224273 -0.000830491 0.000262892 3 8 -0.000250317 -0.000796613 0.000130250 4 6 0.000139048 0.000853266 -0.000152659 5 6 0.000039109 -0.000000841 -0.000050649 6 6 0.000033806 0.000031575 0.000064742 7 6 0.000024602 -0.000037101 -0.000028406 8 6 -0.000050551 0.000015662 0.000001542 9 1 -0.000003122 -0.000001758 0.000010722 10 1 -0.000013152 -0.000004067 0.000013121 11 1 -0.000007223 -0.000001680 0.000001134 12 1 0.000007090 0.000007147 0.000005669 13 1 0.000107428 0.000009876 0.000075893 14 1 0.000057191 -0.000005609 0.000060794 15 1 -0.000017982 -0.000008260 -0.000031652 16 1 -0.000026106 0.000020449 -0.000009006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853266 RMS 0.000252384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001216410 RMS 0.000207730 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 23 out of 43 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= -1.37D-04 DEPred=-1.38D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.0624D+00 4.5407D-01 Trust test= 9.95D-01 RLast= 1.51D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00757 0.01792 0.01982 0.02165 0.02200 Eigenvalues --- 0.02258 0.02307 0.02563 0.02672 0.02881 Eigenvalues --- 0.09589 0.10292 0.12169 0.12276 0.13031 Eigenvalues --- 0.14812 0.15870 0.15963 0.18042 0.18953 Eigenvalues --- 0.19417 0.20925 0.21701 0.23454 0.27792 Eigenvalues --- 0.32063 0.33882 0.34590 0.34849 0.35371 Eigenvalues --- 0.35530 0.35725 0.35870 0.36134 0.37063 Eigenvalues --- 0.40195 0.42666 0.46167 0.48174 0.48920 Eigenvalues --- 0.553031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81261432D-06 EMin= 7.56743256D-03 Quartic linear search produced a step of 0.02177. Iteration 1 RMS(Cart)= 0.00207657 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64192 -0.00010 -0.00001 -0.00038 -0.00039 2.64153 R2 2.61763 0.00004 0.00000 0.00021 0.00021 2.61784 R3 2.04646 -0.00001 0.00000 -0.00002 -0.00002 2.04644 R4 2.58074 -0.00011 0.00001 0.00002 0.00003 2.58077 R5 2.63558 -0.00010 -0.00001 0.00002 0.00001 2.63560 R6 2.68231 0.00020 -0.00002 0.00072 0.00070 2.68301 R7 2.05595 0.00005 0.00000 0.00012 0.00012 2.05607 R8 2.06829 -0.00001 -0.00001 -0.00005 -0.00006 2.06822 R9 2.06791 0.00000 -0.00002 -0.00006 -0.00008 2.06783 R10 2.63575 -0.00005 0.00000 -0.00023 -0.00024 2.63551 R11 2.04276 0.00010 0.00000 0.00020 0.00020 2.04296 R12 2.62167 0.00006 0.00001 0.00022 0.00022 2.62190 R13 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R14 2.63610 0.00001 0.00000 -0.00010 -0.00010 2.63600 R15 2.04624 0.00001 0.00000 0.00003 0.00002 2.04626 R16 2.04803 0.00000 0.00000 -0.00001 -0.00001 2.04801 A1 2.09516 -0.00007 -0.00001 -0.00033 -0.00034 2.09482 A2 2.06982 0.00003 0.00000 0.00018 0.00018 2.07001 A3 2.11820 0.00005 0.00000 0.00015 0.00015 2.11835 A4 2.01971 0.00028 0.00000 0.00085 0.00085 2.02056 A5 2.09075 0.00012 0.00002 0.00034 0.00035 2.09111 A6 2.17272 -0.00039 0.00000 -0.00119 -0.00120 2.17152 A7 2.06630 -0.00036 0.00000 -0.00097 -0.00097 2.06533 A8 1.84798 0.00013 0.00000 0.00053 0.00053 1.84851 A9 1.94760 -0.00006 0.00006 -0.00056 -0.00050 1.94710 A10 1.94204 -0.00004 -0.00005 -0.00010 -0.00015 1.94188 A11 1.90483 0.00000 -0.00006 0.00026 0.00020 1.90503 A12 1.91047 -0.00001 0.00006 -0.00009 -0.00003 1.91044 A13 1.90960 -0.00001 0.00000 -0.00001 -0.00002 1.90958 A14 2.08518 0.00000 -0.00001 0.00005 0.00005 2.08523 A15 2.11300 -0.00008 0.00000 -0.00056 -0.00056 2.11244 A16 2.08500 0.00008 0.00001 0.00051 0.00051 2.08551 A17 2.11114 -0.00005 0.00000 -0.00028 -0.00028 2.11085 A18 2.07713 0.00002 0.00000 0.00020 0.00020 2.07733 A19 2.09492 0.00003 0.00000 0.00008 0.00008 2.09500 A20 2.07966 0.00002 0.00001 0.00015 0.00016 2.07982 A21 2.10187 0.00000 0.00000 -0.00001 -0.00002 2.10185 A22 2.10166 -0.00002 0.00000 -0.00014 -0.00014 2.10152 A23 2.10445 -0.00001 0.00000 0.00007 0.00007 2.10452 A24 2.08345 0.00001 0.00000 0.00004 0.00004 2.08349 A25 2.09528 0.00000 0.00000 -0.00011 -0.00011 2.09517 D1 -3.13647 0.00018 0.00062 -0.00033 0.00029 -3.13618 D2 0.00759 -0.00017 -0.00029 0.00021 -0.00008 0.00751 D3 0.00363 0.00021 0.00065 -0.00041 0.00025 0.00388 D4 -3.13549 -0.00015 -0.00025 0.00013 -0.00012 -3.13561 D5 -0.00467 0.00006 0.00007 -0.00019 -0.00011 -0.00479 D6 3.14078 0.00005 0.00011 -0.00005 0.00005 3.14084 D7 3.13845 0.00004 0.00004 -0.00011 -0.00007 3.13838 D8 0.00072 0.00002 0.00007 0.00003 0.00010 0.00082 D9 -2.99216 -0.00122 0.00000 0.00000 0.00000 -2.99216 D10 0.14684 -0.00084 0.00096 -0.00057 0.00039 0.14723 D11 -0.00614 0.00018 0.00033 -0.00008 0.00025 -0.00590 D12 3.13860 0.00015 0.00035 -0.00051 -0.00016 3.13844 D13 3.13815 -0.00021 -0.00067 0.00051 -0.00016 3.13799 D14 -0.00029 -0.00024 -0.00064 0.00008 -0.00057 -0.00086 D15 3.06942 -0.00003 -0.00158 -0.00256 -0.00414 3.06528 D16 -1.14326 0.00002 -0.00162 -0.00222 -0.00385 -1.14711 D17 0.99513 -0.00007 -0.00162 -0.00271 -0.00433 0.99080 D18 0.00181 -0.00007 -0.00015 -0.00008 -0.00023 0.00158 D19 -3.14008 -0.00005 -0.00009 -0.00006 -0.00015 -3.14023 D20 3.14030 -0.00005 -0.00017 0.00035 0.00017 3.14047 D21 -0.00159 -0.00002 -0.00011 0.00036 0.00026 -0.00134 D22 0.00112 -0.00003 -0.00006 0.00010 0.00004 0.00116 D23 3.14063 0.00001 0.00002 0.00014 0.00016 3.14079 D24 -3.14017 -0.00006 -0.00013 0.00008 -0.00005 -3.14021 D25 -0.00066 -0.00001 -0.00005 0.00012 0.00007 -0.00059 D26 0.00031 0.00004 0.00010 0.00003 0.00014 0.00045 D27 3.13802 0.00006 0.00007 -0.00010 -0.00003 3.13798 D28 -3.13919 -0.00001 0.00002 0.00000 0.00002 -3.13918 D29 -0.00149 0.00001 -0.00001 -0.00014 -0.00015 -0.00165 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.008958 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy=-9.687877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200784 -0.719869 -0.477296 2 6 0 0.272655 -0.135450 0.700952 3 8 0 1.615317 -0.250175 0.922741 4 6 0 2.127411 0.157196 2.182745 5 6 0 -0.616143 0.509386 1.560839 6 6 0 -1.969620 0.569426 1.229859 7 6 0 -2.443891 -0.004509 0.059099 8 6 0 -1.547834 -0.650132 -0.792973 9 1 0 0.505561 -1.220374 -1.127917 10 1 0 -1.903367 -1.106281 -1.709524 11 1 0 -3.496619 0.046413 -0.189298 12 1 0 -2.653646 1.073451 1.902766 13 1 0 -0.271937 0.965524 2.478558 14 1 0 3.186432 -0.091975 2.169013 15 1 0 2.014160 1.235299 2.333418 16 1 0 1.637598 -0.377930 3.001952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397840 0.000000 3 O 2.340713 1.365685 0.000000 4 C 3.642190 2.391960 1.419789 0.000000 5 C 2.416109 1.394697 2.442031 2.835118 0.000000 6 C 2.775868 2.409230 3.690236 4.226535 1.394652 7 C 2.414744 2.794412 4.157331 5.043097 2.420738 8 C 1.385301 2.410578 3.620658 4.797302 2.784414 9 H 1.082929 2.139174 2.525479 3.935553 3.388170 10 H 2.136935 3.389392 4.476927 5.743980 3.868152 11 H 3.395977 3.877247 5.239893 6.104799 3.402126 12 H 3.859692 3.386596 4.575639 4.876107 2.141612 13 H 3.403334 2.160696 2.731340 2.549073 1.081087 14 H 4.344011 3.263003 2.011622 1.088025 3.897575 15 H 4.077838 2.752587 2.087035 1.094457 2.835899 16 H 3.949904 2.686349 2.083251 1.094247 2.818420 6 7 8 9 10 6 C 0.000000 7 C 1.387448 0.000000 8 C 2.399390 1.394910 0.000000 9 H 3.858628 3.403910 2.157266 0.000000 10 H 3.384132 2.152694 1.083763 2.480770 0.000000 11 H 2.149249 1.082834 2.155773 4.301534 2.485606 12 H 1.083853 2.145950 3.385346 4.942394 4.285182 13 H 2.144359 3.392953 3.865381 4.288277 4.949138 14 H 5.282456 6.013312 5.612323 4.396601 6.479037 15 H 4.187091 5.155954 5.100683 4.504114 6.097162 16 H 4.129144 5.045630 4.962110 4.364292 5.938598 11 12 13 14 15 11 H 0.000000 12 H 2.478335 0.000000 13 H 4.284950 2.452697 0.000000 14 H 7.088297 5.961175 3.629661 0.000000 15 H 6.176263 4.690422 2.306530 1.778457 0.000000 16 H 6.060060 4.661490 2.392725 1.781697 1.786405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0647915 1.5653931 1.2063094 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0345578898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.76D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000290 0.000155 -0.000381 Rot= 1.000000 -0.000075 -0.000052 -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) = -346.876921928 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000120510 0.000724656 -0.000416869 2 6 -0.000121878 -0.000674003 0.000432409 3 8 -0.000145955 -0.000835740 0.000286189 4 6 0.000144078 0.000783656 -0.000313599 5 6 0.000017057 -0.000000117 0.000007138 6 6 -0.000010157 0.000003640 -0.000007035 7 6 -0.000000856 0.000000791 0.000008470 8 6 -0.000004342 -0.000010482 0.000010206 9 1 -0.000006527 -0.000004785 0.000001699 10 1 -0.000006257 -0.000004656 0.000006599 11 1 -0.000001912 -0.000001537 0.000009400 12 1 0.000005112 0.000005377 0.000001292 13 1 0.000002719 0.000008326 -0.000008571 14 1 0.000006653 0.000001245 -0.000005119 15 1 -0.000000039 0.000003637 -0.000010302 16 1 0.000001794 -0.000000007 -0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835740 RMS 0.000246049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001180719 RMS 0.000183589 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 23 out of 43 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= -9.38D-07 DEPred=-9.69D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 7.57D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00775 0.01799 0.01989 0.02164 0.02200 Eigenvalues --- 0.02258 0.02307 0.02564 0.02675 0.02881 Eigenvalues --- 0.09582 0.10293 0.12160 0.12258 0.13028 Eigenvalues --- 0.14812 0.15871 0.15962 0.18057 0.18874 Eigenvalues --- 0.19308 0.20893 0.21691 0.23303 0.28328 Eigenvalues --- 0.31919 0.33884 0.34586 0.34840 0.35371 Eigenvalues --- 0.35529 0.35725 0.35843 0.36105 0.37074 Eigenvalues --- 0.40138 0.42667 0.46260 0.48171 0.48909 Eigenvalues --- 0.556261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.04666368D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96781 0.03219 Iteration 1 RMS(Cart)= 0.00018027 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 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 2.64153 0.00000 0.00001 0.00000 0.00001 2.64155 R2 2.61784 0.00000 -0.00001 0.00000 -0.00001 2.61783 R3 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R4 2.58077 -0.00001 0.00000 -0.00005 -0.00006 2.58071 R5 2.63560 0.00000 0.00000 -0.00001 -0.00001 2.63559 R6 2.68301 0.00000 -0.00002 0.00002 0.00000 2.68301 R7 2.05607 0.00000 0.00000 0.00001 0.00001 2.05608 R8 2.06822 0.00000 0.00000 0.00000 0.00000 2.06823 R9 2.06783 0.00000 0.00000 0.00002 0.00002 2.06785 R10 2.63551 0.00001 0.00001 0.00001 0.00002 2.63553 R11 2.04296 0.00000 -0.00001 0.00000 -0.00001 2.04295 R12 2.62190 -0.00001 -0.00001 -0.00001 -0.00001 2.62188 R13 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R14 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R15 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R16 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 A1 2.09482 0.00000 0.00001 -0.00001 0.00000 2.09482 A2 2.07001 0.00000 -0.00001 0.00000 0.00000 2.07000 A3 2.11835 0.00000 0.00000 0.00001 0.00000 2.11836 A4 2.02056 0.00001 -0.00003 0.00009 0.00006 2.02062 A5 2.09111 0.00000 -0.00001 0.00001 0.00000 2.09110 A6 2.17152 -0.00001 0.00004 -0.00009 -0.00006 2.17146 A7 2.06533 0.00004 0.00003 0.00014 0.00017 2.06551 A8 1.84851 0.00001 -0.00002 0.00005 0.00003 1.84854 A9 1.94710 0.00000 0.00002 -0.00002 -0.00001 1.94710 A10 1.94188 -0.00001 0.00000 -0.00006 -0.00006 1.94183 A11 1.90503 0.00000 -0.00001 0.00002 0.00002 1.90505 A12 1.91044 0.00000 0.00000 0.00001 0.00001 1.91045 A13 1.90958 0.00000 0.00000 0.00000 0.00000 1.90959 A14 2.08523 0.00000 0.00000 0.00000 0.00000 2.08523 A15 2.11244 0.00000 0.00002 -0.00002 0.00000 2.11245 A16 2.08551 0.00000 -0.00002 0.00001 0.00000 2.08551 A17 2.11085 0.00000 0.00001 -0.00001 0.00000 2.11085 A18 2.07733 0.00000 -0.00001 0.00000 -0.00001 2.07733 A19 2.09500 0.00000 0.00000 0.00001 0.00001 2.09500 A20 2.07982 0.00000 -0.00001 0.00000 0.00000 2.07982 A21 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A22 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A23 2.10452 0.00000 0.00000 0.00001 0.00001 2.10453 A24 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A25 2.09517 0.00000 0.00000 -0.00001 0.00000 2.09516 D1 -3.13618 0.00018 -0.00001 -0.00007 -0.00008 -3.13626 D2 0.00751 -0.00017 0.00000 -0.00021 -0.00021 0.00731 D3 0.00388 0.00020 -0.00001 0.00000 -0.00001 0.00387 D4 -3.13561 -0.00015 0.00000 -0.00015 -0.00014 -3.13576 D5 -0.00479 0.00007 0.00000 0.00014 0.00014 -0.00465 D6 3.14084 0.00005 0.00000 0.00003 0.00003 3.14087 D7 3.13838 0.00004 0.00000 0.00007 0.00007 3.13846 D8 0.00082 0.00002 0.00000 -0.00003 -0.00004 0.00079 D9 -2.99216 -0.00118 0.00000 0.00000 0.00000 -2.99216 D10 0.14723 -0.00081 -0.00001 0.00015 0.00014 0.14737 D11 -0.00590 0.00017 -0.00001 0.00012 0.00011 -0.00579 D12 3.13844 0.00016 0.00001 0.00023 0.00024 3.13868 D13 3.13799 -0.00021 0.00001 -0.00004 -0.00003 3.13796 D14 -0.00086 -0.00023 0.00002 0.00007 0.00009 -0.00077 D15 3.06528 0.00000 0.00013 0.00017 0.00031 3.06558 D16 -1.14711 0.00001 0.00012 0.00022 0.00034 -1.14677 D17 0.99080 0.00000 0.00014 0.00016 0.00030 0.99110 D18 0.00158 -0.00007 0.00001 0.00005 0.00006 0.00163 D19 -3.14023 -0.00004 0.00000 0.00003 0.00003 -3.14020 D20 3.14047 -0.00005 -0.00001 -0.00006 -0.00007 3.14040 D21 -0.00134 -0.00003 -0.00001 -0.00008 -0.00009 -0.00143 D22 0.00116 -0.00004 0.00000 -0.00012 -0.00012 0.00104 D23 3.14079 0.00001 -0.00001 -0.00007 -0.00008 3.14071 D24 -3.14021 -0.00006 0.00000 -0.00010 -0.00010 -3.14031 D25 -0.00059 -0.00001 0.00000 -0.00005 -0.00005 -0.00064 D26 0.00045 0.00004 0.00000 0.00003 0.00002 0.00047 D27 3.13798 0.00006 0.00000 0.00013 0.00013 3.13812 D28 -3.13918 -0.00001 0.00000 -0.00002 -0.00002 -3.13920 D29 -0.00165 0.00001 0.00000 0.00008 0.00009 -0.00156 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.046277D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3978 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3853 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3657 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3947 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4198 -DE/DX = 0.0 ! ! R7 R(4,14) 1.088 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0945 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0942 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0811 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3874 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3949 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0828 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.0246 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6026 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3727 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.7695 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8115 -DE/DX = 0.0 ! ! A6 A(3,2,5) 124.4189 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.3349 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9119 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.5609 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.2617 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.1502 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4599 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.411 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.4748 -DE/DX = 0.0 ! ! A15 A(2,5,13) 121.0342 -DE/DX = 0.0 ! ! A16 A(6,5,13) 119.4908 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.9431 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.0225 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0345 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1646 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.4271 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.4082 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.5801 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.3751 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0444 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.6899 -DE/DX = 0.0002 ! ! D2 D(8,1,2,5) 0.4306 -DE/DX = -0.0002 ! ! D3 D(9,1,2,3) 0.2222 -DE/DX = 0.0002 ! ! D4 D(9,1,2,5) -179.6574 -DE/DX = -0.0001 ! ! D5 D(2,1,8,7) -0.2744 -DE/DX = 0.0001 ! ! D6 D(2,1,8,10) 179.9567 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) 179.8161 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.0472 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -171.438 -DE/DX = -0.0012 ! ! D10 D(5,2,3,4) 8.4354 -DE/DX = -0.0008 ! ! D11 D(1,2,5,6) -0.3379 -DE/DX = 0.0002 ! ! D12 D(1,2,5,13) 179.8192 -DE/DX = 0.0002 ! ! D13 D(3,2,5,6) 179.7936 -DE/DX = -0.0002 ! ! D14 D(3,2,5,13) -0.0493 -DE/DX = -0.0002 ! ! D15 D(2,3,4,14) 175.6274 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -65.7246 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 56.7687 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.0905 -DE/DX = -0.0001 ! ! D19 D(2,5,6,12) -179.922 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 179.9358 -DE/DX = -0.0001 ! ! D21 D(13,5,6,12) -0.0766 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0665 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.9539 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.921 -DE/DX = -0.0001 ! ! D25 D(12,6,7,11) -0.0336 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.0258 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 179.7931 -DE/DX = 0.0001 ! ! D28 D(11,7,8,1) -179.8617 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.0943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03717040 RMS(Int)= 0.01145738 Iteration 2 RMS(Cart)= 0.00117139 RMS(Int)= 0.01142682 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.01142682 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01142682 Iteration 1 RMS(Cart)= 0.01524404 RMS(Int)= 0.00466873 Iteration 2 RMS(Cart)= 0.00624103 RMS(Int)= 0.00520167 Iteration 3 RMS(Cart)= 0.00255030 RMS(Int)= 0.00567770 Iteration 4 RMS(Cart)= 0.00104162 RMS(Int)= 0.00590394 Iteration 5 RMS(Cart)= 0.00042536 RMS(Int)= 0.00600089 Iteration 6 RMS(Cart)= 0.00017370 RMS(Int)= 0.00604120 Iteration 7 RMS(Cart)= 0.00007093 RMS(Int)= 0.00605777 Iteration 8 RMS(Cart)= 0.00002896 RMS(Int)= 0.00606456 Iteration 9 RMS(Cart)= 0.00001183 RMS(Int)= 0.00606733 Iteration 10 RMS(Cart)= 0.00000483 RMS(Int)= 0.00606847 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00606893 Iteration 12 RMS(Cart)= 0.00000081 RMS(Int)= 0.00606912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194881 -0.704099 -0.476890 2 6 0 0.283510 -0.065237 0.670972 3 8 0 1.627374 -0.167799 0.891277 4 6 0 2.121540 0.123268 2.190489 5 6 0 -0.610223 0.572291 1.531391 6 6 0 -1.969143 0.592798 1.218156 7 6 0 -2.445940 -0.022373 0.069667 8 6 0 -1.547412 -0.673864 -0.775113 9 1 0 0.512737 -1.212512 -1.119957 10 1 0 -1.905491 -1.167587 -1.671041 11 1 0 -3.503055 -0.003310 -0.164332 12 1 0 -2.655795 1.096176 1.888865 13 1 0 -0.265211 1.055123 2.435074 14 1 0 3.186814 -0.096208 2.160263 15 1 0 1.979225 1.177791 2.448295 16 1 0 1.641243 -0.504459 2.947818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398067 0.000000 3 O 2.340965 1.365659 0.000000 4 C 3.628396 2.392242 1.420166 0.000000 5 C 2.415548 1.394819 2.442196 2.845798 0.000000 6 C 2.775451 2.409744 3.690568 4.230789 1.394704 7 C 2.414693 2.795228 4.157894 5.037953 2.420768 8 C 1.385349 2.411196 3.621081 4.784499 2.784095 9 H 1.082932 2.139208 2.525649 3.915559 3.387655 10 H 2.137055 3.389975 4.477297 5.726666 3.867876 11 H 3.396000 3.878099 5.240485 6.098958 3.402245 12 H 3.859260 3.386983 4.575844 4.884717 2.141636 13 H 3.402844 2.160638 2.731433 2.573860 1.081112 14 H 4.331278 3.263145 2.011790 1.088067 3.906387 15 H 4.101823 2.753079 2.087753 1.094868 2.812932 16 H 3.890994 2.687077 2.083961 1.094657 2.869626 6 7 8 9 10 6 C 0.000000 7 C 1.387370 0.000000 8 C 2.399044 1.394793 0.000000 9 H 3.858191 3.403734 2.157145 0.000000 10 H 3.383853 2.152595 1.083822 2.480633 0.000000 11 H 2.149304 1.082872 2.155746 4.301393 2.485543 12 H 1.083850 2.145850 3.385017 4.941927 4.284917 13 H 2.144299 3.392893 3.865067 4.287845 4.948852 14 H 5.286415 6.008656 5.600269 4.376832 6.462067 15 H 4.176729 5.165302 5.124076 4.538342 6.128682 16 H 4.150974 5.022073 4.904736 4.280380 5.861136 11 12 13 14 15 11 H 0.000000 12 H 2.478375 0.000000 13 H 4.284954 2.452534 0.000000 14 H 7.082847 5.969213 3.649323 0.000000 15 H 6.186778 4.669371 2.247824 1.778849 0.000000 16 H 6.033277 4.706160 2.515903 1.782050 1.787098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0490282 1.5650246 1.2092365 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0141504571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.85D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.001305 0.034083 -0.014163 Rot= 0.999996 0.000987 -0.001245 -0.002479 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876345916 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000464761 0.002534667 -0.001316345 2 6 -0.001763682 -0.005702026 0.002953118 3 8 0.000642360 -0.000161834 -0.000421759 4 6 0.000009344 0.002232326 -0.000228592 5 6 0.000184144 0.000883453 -0.000685786 6 6 0.000217751 0.000353629 0.000114020 7 6 0.000040873 -0.000263043 -0.000056514 8 6 -0.000125488 0.000451560 -0.000412839 9 1 -0.000015859 -0.000107149 0.000084434 10 1 -0.000016620 -0.000082938 0.000084854 11 1 0.000016333 -0.000021234 0.000031621 12 1 0.000002645 0.000002442 0.000011609 13 1 0.000121602 -0.000016864 0.000078877 14 1 0.000035418 0.000125269 0.000008414 15 1 0.000626118 -0.000431964 0.000139964 16 1 -0.000439700 0.000203705 -0.000385075 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702026 RMS 0.001130627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003330539 RMS 0.000608329 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 24 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00775 0.01799 0.01990 0.02164 0.02200 Eigenvalues --- 0.02259 0.02308 0.02565 0.02675 0.02882 Eigenvalues --- 0.09582 0.10293 0.12160 0.12256 0.13027 Eigenvalues --- 0.14811 0.15871 0.15962 0.18058 0.18872 Eigenvalues --- 0.19304 0.20884 0.21690 0.23294 0.28327 Eigenvalues --- 0.31917 0.33884 0.34586 0.34834 0.35371 Eigenvalues --- 0.35529 0.35725 0.35843 0.36105 0.37065 Eigenvalues --- 0.40138 0.42664 0.46256 0.48169 0.48909 Eigenvalues --- 0.556211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.51367523D-04 EMin= 7.74829942D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01478852 RMS(Int)= 0.00025265 Iteration 2 RMS(Cart)= 0.00031646 RMS(Int)= 0.00006830 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006830 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64196 -0.00018 0.00000 -0.00124 -0.00121 2.64076 R2 2.61793 0.00012 0.00000 0.00077 0.00078 2.61871 R3 2.04644 -0.00001 0.00000 -0.00006 -0.00006 2.04638 R4 2.58072 0.00056 0.00000 0.00136 0.00136 2.58208 R5 2.63583 -0.00025 0.00000 -0.00027 -0.00023 2.63559 R6 2.68372 0.00011 0.00000 0.00060 0.00060 2.68432 R7 2.05615 0.00001 0.00000 0.00014 0.00014 2.05629 R8 2.06900 -0.00047 0.00000 -0.00086 -0.00086 2.06814 R9 2.06860 -0.00018 0.00000 -0.00094 -0.00094 2.06766 R10 2.63561 -0.00020 0.00000 -0.00080 -0.00080 2.63480 R11 2.04301 0.00010 0.00000 0.00023 0.00023 2.04324 R12 2.62175 0.00021 0.00000 0.00083 0.00079 2.62254 R13 2.04818 0.00001 0.00000 -0.00003 -0.00003 2.04815 R14 2.63578 -0.00002 0.00000 -0.00038 -0.00041 2.63537 R15 2.04633 -0.00002 0.00000 -0.00006 -0.00006 2.04627 R16 2.04813 -0.00003 0.00000 -0.00009 -0.00009 2.04803 A1 2.09537 -0.00006 0.00000 -0.00089 -0.00082 2.09455 A2 2.06973 0.00002 0.00000 0.00047 0.00043 2.07016 A3 2.11807 0.00005 0.00000 0.00043 0.00039 2.11847 A4 2.02067 0.00054 0.00000 0.00344 0.00309 2.02376 A5 2.08987 0.00020 0.00000 0.00154 0.00135 2.09122 A6 2.17164 -0.00066 0.00000 -0.00309 -0.00344 2.16821 A7 2.06530 -0.00036 0.00000 -0.00100 -0.00100 2.06431 A8 1.84826 0.00007 0.00000 0.00064 0.00064 1.84890 A9 1.94721 0.00077 0.00000 0.00230 0.00230 1.94951 A10 1.94198 -0.00074 0.00000 -0.00280 -0.00280 1.93918 A11 1.90507 -0.00042 0.00000 -0.00255 -0.00255 1.90251 A12 1.91041 0.00035 0.00000 0.00251 0.00251 1.91292 A13 1.90962 -0.00003 0.00000 -0.00006 -0.00006 1.90956 A14 2.08575 0.00002 0.00000 -0.00004 0.00002 2.08577 A15 2.11213 -0.00011 0.00000 -0.00148 -0.00151 2.11062 A16 2.08530 0.00009 0.00000 0.00151 0.00148 2.08678 A17 2.11093 -0.00009 0.00000 -0.00080 -0.00080 2.11013 A18 2.07730 0.00004 0.00000 0.00074 0.00074 2.07804 A19 2.09495 0.00005 0.00000 0.00006 0.00006 2.09501 A20 2.07956 0.00006 0.00000 0.00074 0.00070 2.08026 A21 2.10200 -0.00004 0.00000 -0.00040 -0.00039 2.10162 A22 2.10159 -0.00002 0.00000 -0.00031 -0.00029 2.10130 A23 2.10453 -0.00011 0.00000 -0.00016 -0.00016 2.10437 A24 2.08354 0.00006 0.00000 0.00025 0.00025 2.08378 A25 2.09510 0.00005 0.00000 -0.00009 -0.00009 2.09501 D1 3.12439 0.00115 0.00000 0.02860 0.02869 -3.13011 D2 0.02876 -0.00075 0.00000 -0.01463 -0.01464 0.01412 D3 -0.02194 0.00122 0.00000 0.03013 0.03020 0.00826 D4 -3.11757 -0.00068 0.00000 -0.01310 -0.01313 -3.13070 D5 -0.01294 0.00021 0.00000 0.00392 0.00393 -0.00900 D6 3.13503 0.00024 0.00000 0.00473 0.00473 3.13976 D7 3.13352 0.00014 0.00000 0.00235 0.00238 3.13591 D8 -0.00169 0.00017 0.00000 0.00316 0.00317 0.00148 D9 -2.84257 -0.00333 0.00000 0.00000 0.00000 -2.84256 D10 0.25063 -0.00130 0.00000 0.04565 0.04563 0.29626 D11 -0.02744 0.00080 0.00000 0.01630 0.01630 -0.01114 D12 3.11948 0.00077 0.00000 0.01720 0.01719 3.13667 D13 -3.11885 -0.00132 0.00000 -0.03109 -0.03102 3.13332 D14 0.02807 -0.00134 0.00000 -0.03019 -0.03013 -0.00206 D15 3.06556 -0.00041 0.00000 -0.06282 -0.06282 3.00274 D16 -1.14688 -0.00045 0.00000 -0.06427 -0.06426 -1.21114 D17 0.99122 -0.00047 0.00000 -0.06471 -0.06471 0.92651 D18 0.01051 -0.00032 0.00000 -0.00745 -0.00743 0.00308 D19 -3.13444 -0.00022 0.00000 -0.00429 -0.00429 -3.13873 D20 -3.13632 -0.00030 0.00000 -0.00835 -0.00832 3.13855 D21 0.00191 -0.00019 0.00000 -0.00519 -0.00518 -0.00327 D22 0.00530 -0.00022 0.00000 -0.00324 -0.00324 0.00206 D23 3.13915 0.00003 0.00000 0.00104 0.00103 3.14018 D24 -3.13290 -0.00032 0.00000 -0.00642 -0.00641 -3.13931 D25 0.00095 -0.00007 0.00000 -0.00215 -0.00214 -0.00118 D26 -0.00410 0.00027 0.00000 0.00502 0.00501 0.00091 D27 3.13107 0.00024 0.00000 0.00421 0.00421 3.13529 D28 -3.13795 0.00002 0.00000 0.00074 0.00073 -3.13721 D29 -0.00278 -0.00001 0.00000 -0.00007 -0.00006 -0.00284 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.068792 0.001800 NO RMS Displacement 0.014796 0.001200 NO Predicted change in Energy=-1.281889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194902 -0.705935 -0.475993 2 6 0 0.279782 -0.078343 0.678826 3 8 0 1.628281 -0.150103 0.887117 4 6 0 2.123930 0.129170 2.188695 5 6 0 -0.613137 0.565581 1.535117 6 6 0 -1.971408 0.587099 1.221030 7 6 0 -2.446684 -0.026344 0.070482 8 6 0 -1.547263 -0.673118 -0.776611 9 1 0 0.514221 -1.208813 -1.121694 10 1 0 -1.904287 -1.161696 -1.675714 11 1 0 -3.503386 -0.005921 -0.165108 12 1 0 -2.658593 1.091832 1.890145 13 1 0 -0.266055 1.052956 2.435711 14 1 0 3.182099 -0.123443 2.165960 15 1 0 2.015628 1.187770 2.444394 16 1 0 1.617066 -0.480693 2.942576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397427 0.000000 3 O 2.343292 1.366377 0.000000 4 C 3.629731 2.392415 1.420482 0.000000 5 C 2.415830 1.394696 2.440505 2.847658 0.000000 6 C 2.776291 2.409284 3.689543 4.232950 1.394278 7 C 2.414746 2.793994 4.157830 5.039992 2.420211 8 C 1.385759 2.410425 3.622930 4.786896 2.784071 9 H 1.082900 2.138878 2.529292 3.916637 3.387928 10 H 2.137533 3.389347 4.480007 5.729444 3.867815 11 H 3.395988 3.876832 5.240417 6.101256 3.401605 12 H 3.860096 3.386834 4.574468 4.887573 2.141698 13 H 3.402466 2.159726 2.726537 2.574184 1.081235 14 H 4.327049 3.261449 2.012585 1.088142 3.908521 15 H 4.123253 2.780905 2.089271 1.094415 2.850318 16 H 3.875639 2.659845 2.081905 1.094157 2.837153 6 7 8 9 10 6 C 0.000000 7 C 1.387789 0.000000 8 C 2.399711 1.394575 0.000000 9 H 3.859016 3.403891 2.157723 0.000000 10 H 3.384363 2.152306 1.083772 2.481600 0.000000 11 H 2.149420 1.082838 2.155343 4.301531 2.484928 12 H 1.083833 2.146251 3.385511 4.942761 4.285174 13 H 2.144925 3.393278 3.865208 4.287138 4.948970 14 H 5.287381 6.006967 5.597118 4.370843 6.458154 15 H 4.213535 5.198246 5.150919 4.551353 6.153130 16 H 4.120806 4.996941 4.886958 4.273724 5.847418 11 12 13 14 15 11 H 0.000000 12 H 2.478467 0.000000 13 H 4.285532 2.454260 0.000000 14 H 7.081200 5.972156 3.653279 0.000000 15 H 6.220443 4.707944 2.285679 1.776924 0.000000 16 H 6.008505 4.675650 2.480954 1.783280 1.786282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0522543 1.5639880 1.2087213 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9869010040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.84D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.002063 0.003091 0.000933 Rot= 0.999999 -0.000670 -0.000334 -0.001315 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876474267 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000285996 0.001388161 -0.000726394 2 6 -0.000405851 -0.001255315 0.000972365 3 8 -0.000004670 -0.001760334 -0.000034868 4 6 -0.000000254 0.001628221 -0.000263694 5 6 0.000011111 -0.000001265 -0.000072177 6 6 0.000058514 -0.000001444 0.000075836 7 6 0.000010444 -0.000028293 -0.000036487 8 6 -0.000054973 0.000019789 -0.000030438 9 1 -0.000005252 -0.000017398 -0.000004340 10 1 0.000006351 -0.000020240 0.000015363 11 1 -0.000012845 0.000004973 0.000007785 12 1 -0.000000572 0.000014480 0.000005913 13 1 0.000058616 -0.000005174 0.000078856 14 1 0.000009304 -0.000017543 0.000033307 15 1 0.000022989 -0.000008591 -0.000029026 16 1 0.000021092 0.000059975 0.000008000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760334 RMS 0.000480505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358335 RMS 0.000373223 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 24 out of 43 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= 1.39D-01 DXNew= 1.0624D+00 4.1665D-01 Trust test= 1.00D+00 RLast= 1.39D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00739 0.01793 0.01983 0.02166 0.02200 Eigenvalues --- 0.02258 0.02308 0.02626 0.02743 0.02894 Eigenvalues --- 0.09582 0.10287 0.12157 0.12258 0.13027 Eigenvalues --- 0.14807 0.15870 0.15962 0.18162 0.18866 Eigenvalues --- 0.19294 0.20895 0.21691 0.23300 0.28193 Eigenvalues --- 0.31913 0.33882 0.34581 0.34826 0.35372 Eigenvalues --- 0.35527 0.35725 0.35842 0.36103 0.36996 Eigenvalues --- 0.40133 0.42663 0.46248 0.48172 0.48908 Eigenvalues --- 0.556341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16356952D-06 EMin= 7.38583959D-03 Quartic linear search produced a step of 0.02493. Iteration 1 RMS(Cart)= 0.00294065 RMS(Int)= 0.00000849 Iteration 2 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64076 -0.00010 -0.00003 -0.00033 -0.00036 2.64040 R2 2.61871 0.00004 0.00002 0.00017 0.00019 2.61890 R3 2.04638 0.00001 0.00000 0.00002 0.00002 2.04641 R4 2.58208 0.00000 0.00003 0.00039 0.00042 2.58250 R5 2.63559 -0.00007 -0.00001 -0.00004 -0.00005 2.63555 R6 2.68432 0.00013 0.00001 0.00049 0.00051 2.68483 R7 2.05629 0.00001 0.00000 0.00003 0.00004 2.05632 R8 2.06814 -0.00002 -0.00002 -0.00004 -0.00006 2.06809 R9 2.06766 -0.00003 -0.00002 -0.00018 -0.00020 2.06745 R10 2.63480 -0.00006 -0.00002 -0.00017 -0.00019 2.63462 R11 2.04324 0.00008 0.00001 0.00015 0.00016 2.04340 R12 2.62254 0.00006 0.00002 0.00018 0.00020 2.62274 R13 2.04815 0.00001 0.00000 0.00003 0.00003 2.04817 R14 2.63537 0.00001 -0.00001 -0.00004 -0.00005 2.63531 R15 2.04627 0.00001 0.00000 0.00004 0.00003 2.04630 R16 2.04803 -0.00001 0.00000 -0.00002 -0.00002 2.04801 A1 2.09455 -0.00004 -0.00002 -0.00013 -0.00014 2.09441 A2 2.07016 0.00003 0.00001 0.00019 0.00020 2.07037 A3 2.11847 0.00001 0.00001 -0.00007 -0.00006 2.11841 A4 2.02376 0.00010 0.00008 0.00008 0.00015 2.02390 A5 2.09122 0.00009 0.00003 0.00025 0.00028 2.09150 A6 2.16821 -0.00019 -0.00009 -0.00033 -0.00043 2.16778 A7 2.06431 -0.00046 -0.00002 -0.00159 -0.00161 2.06269 A8 1.84890 0.00005 0.00002 0.00019 0.00020 1.84910 A9 1.94951 -0.00003 0.00006 -0.00043 -0.00037 1.94914 A10 1.93918 0.00005 -0.00007 0.00055 0.00048 1.93966 A11 1.90251 -0.00001 -0.00006 0.00007 0.00000 1.90252 A12 1.91292 -0.00003 0.00006 -0.00035 -0.00029 1.91263 A13 1.90956 -0.00002 0.00000 -0.00003 -0.00003 1.90952 A14 2.08577 -0.00001 0.00000 -0.00007 -0.00006 2.08570 A15 2.11062 -0.00003 -0.00004 -0.00012 -0.00015 2.11046 A16 2.08678 0.00004 0.00004 0.00019 0.00022 2.08701 A17 2.11013 -0.00003 -0.00002 -0.00008 -0.00010 2.11003 A18 2.07804 0.00001 0.00002 0.00009 0.00011 2.07815 A19 2.09501 0.00002 0.00000 -0.00001 -0.00001 2.09500 A20 2.08026 0.00001 0.00002 0.00006 0.00007 2.08034 A21 2.10162 -0.00001 -0.00001 -0.00012 -0.00012 2.10149 A22 2.10130 0.00000 -0.00001 0.00006 0.00005 2.10135 A23 2.10437 -0.00002 0.00000 -0.00005 -0.00006 2.10431 A24 2.08378 0.00000 0.00001 -0.00010 -0.00010 2.08369 A25 2.09501 0.00002 0.00000 0.00015 0.00015 2.09516 D1 -3.13011 0.00035 0.00072 -0.00042 0.00029 -3.12981 D2 0.01412 -0.00031 -0.00037 0.00122 0.00085 0.01498 D3 0.00826 0.00039 0.00075 -0.00088 -0.00013 0.00813 D4 -3.13070 -0.00027 -0.00033 0.00076 0.00043 -3.13027 D5 -0.00900 0.00011 0.00010 -0.00079 -0.00069 -0.00970 D6 3.13976 0.00008 0.00012 -0.00028 -0.00016 3.13960 D7 3.13591 0.00007 0.00006 -0.00032 -0.00026 3.13564 D8 0.00148 0.00004 0.00008 0.00019 0.00027 0.00176 D9 -2.84256 -0.00236 0.00000 0.00000 0.00000 -2.84256 D10 0.29626 -0.00167 0.00114 -0.00172 -0.00059 0.29568 D11 -0.01114 0.00033 0.00041 -0.00070 -0.00029 -0.01143 D12 3.13667 0.00026 0.00043 -0.00172 -0.00129 3.13538 D13 3.13332 -0.00039 -0.00077 0.00109 0.00032 3.13364 D14 -0.00206 -0.00046 -0.00075 0.00007 -0.00068 -0.00274 D15 3.00274 -0.00004 -0.00157 -0.00515 -0.00672 2.99602 D16 -1.21114 -0.00005 -0.00160 -0.00519 -0.00679 -1.21793 D17 0.92651 -0.00006 -0.00161 -0.00514 -0.00675 0.91976 D18 0.00308 -0.00015 -0.00019 -0.00026 -0.00044 0.00264 D19 -3.13873 -0.00009 -0.00011 0.00000 -0.00011 -3.13884 D20 3.13855 -0.00008 -0.00021 0.00075 0.00055 3.13909 D21 -0.00327 -0.00003 -0.00013 0.00101 0.00088 -0.00239 D22 0.00206 -0.00005 -0.00008 0.00068 0.00060 0.00266 D23 3.14018 0.00003 0.00003 0.00043 0.00046 3.14064 D24 -3.13931 -0.00011 -0.00016 0.00042 0.00026 -3.13905 D25 -0.00118 -0.00002 -0.00005 0.00018 0.00012 -0.00106 D26 0.00091 0.00007 0.00012 -0.00015 -0.00003 0.00088 D27 3.13529 0.00010 0.00011 -0.00067 -0.00057 3.13472 D28 -3.13721 -0.00001 0.00002 0.00009 0.00011 -3.13710 D29 -0.00284 0.00001 0.00000 -0.00043 -0.00043 -0.00327 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.011590 0.001800 NO RMS Displacement 0.002941 0.001200 NO Predicted change in Energy=-1.160439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194591 -0.705663 -0.476699 2 6 0 0.280240 -0.078229 0.677915 3 8 0 1.629026 -0.149577 0.885956 4 6 0 2.122797 0.130097 2.188455 5 6 0 -0.612340 0.564823 1.535173 6 6 0 -1.970720 0.585926 1.221970 7 6 0 -2.446294 -0.026701 0.070983 8 6 0 -1.547145 -0.672744 -0.776908 9 1 0 0.514313 -1.208204 -1.122922 10 1 0 -1.904359 -1.161118 -1.676033 11 1 0 -3.503119 -0.006225 -0.164127 12 1 0 -2.657816 1.089867 1.891796 13 1 0 -0.264774 1.051015 2.436319 14 1 0 3.179671 -0.128254 2.169358 15 1 0 2.019471 1.189918 2.441003 16 1 0 1.610933 -0.474932 2.942695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397237 0.000000 3 O 2.343426 1.366600 0.000000 4 C 3.629302 2.391683 1.420750 0.000000 5 C 2.415839 1.394670 2.440404 2.845477 0.000000 6 C 2.776385 2.409133 3.689450 4.230692 1.394180 7 C 2.414769 2.793744 4.157825 5.038339 2.420152 8 C 1.385860 2.410247 3.623104 4.786063 2.784088 9 H 1.082911 2.138842 2.529599 3.917076 3.387984 10 H 2.137556 3.389128 4.480158 5.728829 3.867819 11 H 3.396067 3.876600 5.240434 6.099522 3.401518 12 H 3.860204 3.386758 4.574380 4.885021 2.141688 13 H 3.402428 2.159680 2.726082 2.570996 1.081318 14 H 4.326739 3.260921 2.012977 1.088160 3.906648 15 H 4.124110 2.782373 2.089225 1.094384 2.852665 16 H 3.873682 2.656566 2.082392 1.094048 2.829337 6 7 8 9 10 6 C 0.000000 7 C 1.387895 0.000000 8 C 2.399829 1.394546 0.000000 9 H 3.859121 3.403903 2.157789 0.000000 10 H 3.384522 2.152362 1.083761 2.481557 0.000000 11 H 2.149455 1.082856 2.155362 4.301605 2.485090 12 H 1.083847 2.146351 3.385612 4.942880 4.285327 13 H 2.145041 3.393422 3.865313 4.287102 4.949061 14 H 5.285275 6.005412 5.596404 4.371445 6.457647 15 H 4.215741 5.200020 5.152203 4.551708 6.154168 16 H 4.112730 4.990864 4.883444 4.274284 5.844722 11 12 13 14 15 11 H 0.000000 12 H 2.478462 0.000000 13 H 4.285669 2.454520 0.000000 14 H 7.079529 5.969684 3.650499 0.000000 15 H 6.222255 4.710484 2.288469 1.776916 0.000000 16 H 6.002130 4.666391 2.470467 1.783024 1.786147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0507504 1.5647053 1.2090591 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0033722020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.84D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000225 0.000517 -0.000418 Rot= 1.000000 -0.000134 -0.000069 -0.000132 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) = -346.876475410 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000185354 0.001407735 -0.000855439 2 6 -0.000203350 -0.001264293 0.001002549 3 8 -0.000178339 -0.001753695 0.000239005 4 6 0.000178588 0.001618483 -0.000402489 5 6 0.000017786 -0.000005865 0.000003337 6 6 -0.000005756 0.000008804 -0.000007937 7 6 -0.000002103 -0.000002889 0.000008930 8 6 0.000001393 -0.000016421 0.000010729 9 1 -0.000005010 -0.000009456 0.000006377 10 1 -0.000008113 -0.000009882 0.000008677 11 1 -0.000001388 -0.000003923 0.000006723 12 1 0.000004867 0.000006149 0.000000130 13 1 0.000008080 0.000013712 -0.000002964 14 1 0.000011789 0.000002253 0.000000926 15 1 0.000001627 0.000009315 -0.000015837 16 1 -0.000005425 -0.000000026 -0.000002718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753695 RMS 0.000486758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002325520 RMS 0.000361506 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 24 out of 43 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= -1.14D-06 DEPred=-1.16D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 1.0624D+00 3.6503D-02 Trust test= 9.85D-01 RLast= 1.22D-02 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00720 0.01806 0.02000 0.02166 0.02200 Eigenvalues --- 0.02263 0.02308 0.02618 0.02766 0.02892 Eigenvalues --- 0.09583 0.10297 0.12152 0.12267 0.13027 Eigenvalues --- 0.14786 0.15867 0.15962 0.18296 0.18813 Eigenvalues --- 0.19451 0.20878 0.21685 0.23626 0.28518 Eigenvalues --- 0.31854 0.33889 0.34563 0.34740 0.35372 Eigenvalues --- 0.35539 0.35725 0.35847 0.36111 0.36704 Eigenvalues --- 0.40118 0.42662 0.46245 0.48177 0.48904 Eigenvalues --- 0.553291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.99126638D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98376 0.01624 Iteration 1 RMS(Cart)= 0.00013617 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 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 2.64040 0.00001 0.00001 0.00000 0.00001 2.64040 R2 2.61890 0.00000 0.00000 -0.00001 -0.00001 2.61888 R3 2.04641 0.00000 0.00000 0.00000 0.00000 2.04640 R4 2.58250 -0.00002 -0.00001 -0.00008 -0.00008 2.58242 R5 2.63555 -0.00001 0.00000 -0.00001 -0.00001 2.63554 R6 2.68483 0.00001 -0.00001 0.00006 0.00005 2.68488 R7 2.05632 0.00001 0.00000 0.00002 0.00002 2.05635 R8 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R9 2.06745 0.00001 0.00000 0.00002 0.00002 2.06748 R10 2.63462 0.00001 0.00000 0.00000 0.00001 2.63463 R11 2.04340 0.00001 0.00000 0.00002 0.00002 2.04341 R12 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R13 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R14 2.63531 0.00000 0.00000 0.00000 0.00000 2.63532 R15 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 R16 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 A1 2.09441 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.07037 0.00000 0.00000 -0.00001 -0.00001 2.07036 A3 2.11841 0.00000 0.00000 0.00001 0.00001 2.11842 A4 2.02390 0.00003 0.00000 0.00014 0.00014 2.02404 A5 2.09150 0.00000 0.00000 0.00000 0.00000 2.09149 A6 2.16778 -0.00003 0.00001 -0.00015 -0.00014 2.16764 A7 2.06269 0.00003 0.00003 0.00011 0.00013 2.06282 A8 1.84910 0.00002 0.00000 0.00007 0.00007 1.84917 A9 1.94914 -0.00001 0.00001 -0.00005 -0.00005 1.94909 A10 1.93966 -0.00002 -0.00001 -0.00009 -0.00010 1.93956 A11 1.90252 0.00000 0.00000 0.00003 0.00003 1.90255 A12 1.91263 0.00000 0.00000 0.00000 0.00001 1.91263 A13 1.90952 0.00001 0.00000 0.00005 0.00005 1.90957 A14 2.08570 0.00000 0.00000 0.00001 0.00001 2.08571 A15 2.11046 0.00000 0.00000 -0.00002 -0.00002 2.11045 A16 2.08701 0.00000 0.00000 0.00001 0.00001 2.08702 A17 2.11003 0.00000 0.00000 -0.00001 -0.00001 2.11002 A18 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A19 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A20 2.08034 0.00000 0.00000 0.00001 0.00000 2.08034 A21 2.10149 0.00000 0.00000 0.00001 0.00001 2.10150 A22 2.10135 0.00000 0.00000 -0.00001 -0.00001 2.10134 A23 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A24 2.08369 0.00000 0.00000 0.00001 0.00001 2.08370 A25 2.09516 0.00000 0.00000 -0.00002 -0.00002 2.09514 D1 -3.12981 0.00035 0.00000 -0.00020 -0.00020 -3.13001 D2 0.01498 -0.00034 -0.00001 -0.00017 -0.00019 0.01479 D3 0.00813 0.00040 0.00000 -0.00009 -0.00008 0.00805 D4 -3.13027 -0.00028 -0.00001 -0.00006 -0.00007 -3.13033 D5 -0.00970 0.00013 0.00001 0.00013 0.00014 -0.00956 D6 3.13960 0.00009 0.00000 0.00005 0.00005 3.13965 D7 3.13564 0.00008 0.00000 0.00001 0.00002 3.13566 D8 0.00176 0.00004 0.00000 -0.00006 -0.00007 0.00169 D9 -2.84256 -0.00233 0.00000 0.00000 0.00000 -2.84257 D10 0.29568 -0.00161 0.00001 -0.00003 -0.00002 0.29566 D11 -0.01143 0.00034 0.00000 0.00007 0.00007 -0.01136 D12 3.13538 0.00030 0.00002 0.00015 0.00017 3.13554 D13 3.13364 -0.00041 -0.00001 0.00009 0.00009 3.13373 D14 -0.00274 -0.00044 0.00001 0.00017 0.00018 -0.00256 D15 2.99602 0.00000 0.00011 -0.00030 -0.00019 2.99583 D16 -1.21793 0.00000 0.00011 -0.00025 -0.00014 -1.21807 D17 0.91976 0.00000 0.00011 -0.00029 -0.00018 0.91958 D18 0.00264 -0.00014 0.00001 0.00008 0.00009 0.00273 D19 -3.13884 -0.00009 0.00000 0.00000 0.00000 -3.13884 D20 3.13909 -0.00010 -0.00001 0.00000 0.00000 3.13909 D21 -0.00239 -0.00005 -0.00001 -0.00008 -0.00010 -0.00249 D22 0.00266 -0.00007 -0.00001 -0.00013 -0.00014 0.00252 D23 3.14064 0.00002 -0.00001 -0.00009 -0.00009 3.14055 D24 -3.13905 -0.00012 0.00000 -0.00004 -0.00005 -3.13909 D25 -0.00106 -0.00002 0.00000 0.00000 0.00000 -0.00106 D26 0.00088 0.00007 0.00000 0.00003 0.00003 0.00091 D27 3.13472 0.00011 0.00001 0.00010 0.00011 3.13483 D28 -3.13710 -0.00002 0.00000 -0.00002 -0.00002 -3.13713 D29 -0.00327 0.00002 0.00001 0.00006 0.00006 -0.00320 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.530042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3859 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3666 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3947 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4207 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0882 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0944 -DE/DX = 0.0 ! ! R9 R(4,16) 1.094 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3942 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0813 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3879 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3945 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.0006 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6232 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3759 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.9611 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.834 -DE/DX = 0.0 ! ! A6 A(3,2,5) 124.2047 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1835 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9456 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.6773 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.1346 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.0063 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5855 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4077 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.502 -DE/DX = 0.0 ! ! A15 A(2,5,13) 120.9207 -DE/DX = 0.0 ! ! A16 A(6,5,13) 119.5766 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.896 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.0693 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0348 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1945 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.4067 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3985 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.5681 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.3865 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.044 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.3251 -DE/DX = 0.0003 ! ! D2 D(8,1,2,5) 0.858 -DE/DX = -0.0003 ! ! D3 D(9,1,2,3) 0.4659 -DE/DX = 0.0004 ! ! D4 D(9,1,2,5) -179.351 -DE/DX = -0.0003 ! ! D5 D(2,1,8,7) -0.5557 -DE/DX = 0.0001 ! ! D6 D(2,1,8,10) 179.8857 -DE/DX = 0.0001 ! ! D7 D(9,1,8,7) 179.6592 -DE/DX = 0.0001 ! ! D8 D(9,1,8,10) 0.1006 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -162.867 -DE/DX = -0.0023 ! ! D10 D(5,2,3,4) 16.9409 -DE/DX = -0.0016 ! ! D11 D(1,2,5,6) -0.655 -DE/DX = 0.0003 ! ! D12 D(1,2,5,13) 179.6438 -DE/DX = 0.0003 ! ! D13 D(3,2,5,6) 179.5441 -DE/DX = -0.0004 ! ! D14 D(3,2,5,13) -0.1571 -DE/DX = -0.0004 ! ! D15 D(2,3,4,14) 171.6594 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -69.7825 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 52.6983 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.1515 -DE/DX = -0.0001 ! ! D19 D(2,5,6,12) -179.8422 -DE/DX = -0.0001 ! ! D20 D(13,5,6,7) 179.8567 -DE/DX = -0.0001 ! ! D21 D(13,5,6,12) -0.137 -DE/DX = -0.0001 ! ! D22 D(5,6,7,8) 0.1523 -DE/DX = -0.0001 ! ! D23 D(5,6,7,11) 179.9456 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.8541 -DE/DX = -0.0001 ! ! D25 D(12,6,7,11) -0.0608 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.0505 -DE/DX = 0.0001 ! ! D27 D(6,7,8,10) 179.6062 -DE/DX = 0.0001 ! ! D28 D(11,7,8,1) -179.7429 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.1872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03731143 RMS(Int)= 0.01145800 Iteration 2 RMS(Cart)= 0.00115938 RMS(Int)= 0.01142768 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.01142768 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01142768 Iteration 1 RMS(Cart)= 0.01532238 RMS(Int)= 0.00466977 Iteration 2 RMS(Cart)= 0.00627677 RMS(Int)= 0.00520286 Iteration 3 RMS(Cart)= 0.00256573 RMS(Int)= 0.00567910 Iteration 4 RMS(Cart)= 0.00104815 RMS(Int)= 0.00590547 Iteration 5 RMS(Cart)= 0.00042810 RMS(Int)= 0.00600250 Iteration 6 RMS(Cart)= 0.00017484 RMS(Int)= 0.00604284 Iteration 7 RMS(Cart)= 0.00007140 RMS(Int)= 0.00605943 Iteration 8 RMS(Cart)= 0.00002916 RMS(Int)= 0.00606622 Iteration 9 RMS(Cart)= 0.00001191 RMS(Int)= 0.00606900 Iteration 10 RMS(Cart)= 0.00000486 RMS(Int)= 0.00607014 Iteration 11 RMS(Cart)= 0.00000199 RMS(Int)= 0.00607060 Iteration 12 RMS(Cart)= 0.00000081 RMS(Int)= 0.00607079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186590 -0.688527 -0.470988 2 6 0 0.288237 -0.006756 0.652675 3 8 0 1.637343 -0.065296 0.862373 4 6 0 2.117620 0.093812 2.190415 5 6 0 -0.611439 0.628832 1.508271 6 6 0 -1.973342 0.610065 1.210415 7 6 0 -2.447088 -0.043952 0.081750 8 6 0 -1.542813 -0.695543 -0.756208 9 1 0 0.525803 -1.198689 -1.107336 10 1 0 -1.898953 -1.221505 -1.634386 11 1 0 -3.506800 -0.055624 -0.140810 12 1 0 -2.664962 1.113155 1.876212 13 1 0 -0.266287 1.141888 2.395389 14 1 0 3.180780 -0.135317 2.153063 15 1 0 1.986372 1.120316 2.547691 16 1 0 1.617413 -0.596858 2.876409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397459 0.000000 3 O 2.343715 1.366561 0.000000 4 C 3.606176 2.391945 1.421153 0.000000 5 C 2.415243 1.394788 2.440495 2.863447 0.000000 6 C 2.775958 2.409622 3.689755 4.238265 1.394221 7 C 2.414715 2.794520 4.158414 5.030111 2.420168 8 C 1.385908 2.410834 3.623590 4.764917 2.783756 9 H 1.082916 2.138874 2.529794 3.883246 3.387411 10 H 2.137697 3.389699 4.480626 5.700177 3.867523 11 H 3.396083 3.877410 5.241057 6.090242 3.401627 12 H 3.859758 3.387126 4.574543 4.900089 2.141706 13 H 3.401895 2.159613 2.726029 2.612181 1.081357 14 H 4.304749 3.261058 2.013202 1.088211 3.921811 15 H 4.135952 2.782991 2.089926 1.094798 2.840875 16 H 3.803669 2.657051 2.083098 1.094450 2.888234 6 7 8 9 10 6 C 0.000000 7 C 1.387825 0.000000 8 C 2.399495 1.394439 0.000000 9 H 3.858664 3.403737 2.157688 0.000000 10 H 3.384239 2.152256 1.083821 2.481480 0.000000 11 H 2.149522 1.082893 2.155333 4.301471 2.484998 12 H 1.083846 2.146267 3.385299 4.942384 4.285056 13 H 2.145003 3.393382 3.865002 4.286582 4.948768 14 H 5.292367 5.997632 5.575844 4.337034 6.428706 15 H 4.210463 5.204993 5.164130 4.568399 6.170060 16 H 4.138323 4.963467 4.815877 4.174211 5.753458 11 12 13 14 15 11 H 0.000000 12 H 2.478531 0.000000 13 H 4.285705 2.454386 0.000000 14 H 7.070497 5.983981 3.684052 0.000000 15 H 6.227826 4.699557 2.257904 1.777345 0.000000 16 H 5.971106 4.718397 2.608245 1.783357 1.786860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0260829 1.5641647 1.2138376 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9817043971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.95D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000731 0.035013 -0.010475 Rot= 0.999996 0.001027 -0.001041 -0.002483 Ang= 0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875648534 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000418256 0.003180934 -0.001681171 2 6 -0.001961156 -0.006384820 0.003522119 3 8 0.000974128 -0.000798143 -0.000793927 4 6 -0.000136564 0.002885286 0.000038706 5 6 0.000195336 0.000945829 -0.000849803 6 6 0.000258218 0.000379586 0.000222398 7 6 0.000128575 -0.000333022 -0.000129492 8 6 -0.000316543 0.000383169 -0.000439151 9 1 -0.000005988 -0.000080430 0.000092977 10 1 -0.000027804 -0.000073084 0.000074154 11 1 0.000017111 -0.000006679 0.000020619 12 1 -0.000004393 0.000004950 0.000006005 13 1 0.000212186 0.000033631 0.000101834 14 1 0.000051516 0.000107335 0.000046901 15 1 0.000496233 -0.000440855 0.000115757 16 1 -0.000299111 0.000196312 -0.000347926 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384820 RMS 0.001322884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004121639 RMS 0.000737584 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 25 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00720 0.01806 0.02001 0.02167 0.02200 Eigenvalues --- 0.02264 0.02308 0.02618 0.02767 0.02893 Eigenvalues --- 0.09582 0.10297 0.12152 0.12265 0.13025 Eigenvalues --- 0.14785 0.15867 0.15961 0.18297 0.18811 Eigenvalues --- 0.19444 0.20868 0.21684 0.23620 0.28517 Eigenvalues --- 0.31852 0.33890 0.34562 0.34734 0.35372 Eigenvalues --- 0.35539 0.35724 0.35847 0.36111 0.36697 Eigenvalues --- 0.40118 0.42658 0.46240 0.48176 0.48905 Eigenvalues --- 0.553241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38625549D-04 EMin= 7.19897086D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01147941 RMS(Int)= 0.00018008 Iteration 2 RMS(Cart)= 0.00025440 RMS(Int)= 0.00007441 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007441 Iteration 1 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64081 -0.00021 0.00000 -0.00186 -0.00183 2.63899 R2 2.61899 0.00024 0.00000 0.00132 0.00132 2.62031 R3 2.04641 -0.00002 0.00000 -0.00007 -0.00007 2.04635 R4 2.58243 0.00084 0.00000 0.00225 0.00225 2.58467 R5 2.63577 -0.00037 0.00000 -0.00025 -0.00022 2.63554 R6 2.68559 0.00022 0.00000 0.00152 0.00152 2.68711 R7 2.05642 0.00002 0.00000 0.00031 0.00031 2.05673 R8 2.06887 -0.00044 0.00000 -0.00097 -0.00097 2.06790 R9 2.06821 -0.00020 0.00000 -0.00100 -0.00100 2.06721 R10 2.63470 -0.00025 0.00000 -0.00127 -0.00127 2.63343 R11 2.04347 0.00017 0.00000 0.00056 0.00056 2.04403 R12 2.62261 0.00029 0.00000 0.00133 0.00129 2.62390 R13 2.04817 0.00001 0.00000 -0.00003 -0.00003 2.04814 R14 2.63511 -0.00008 0.00000 -0.00077 -0.00080 2.63431 R15 2.04637 -0.00002 0.00000 -0.00003 -0.00003 2.04634 R16 2.04812 -0.00002 0.00000 -0.00008 -0.00008 2.04804 A1 2.09491 -0.00005 0.00000 -0.00102 -0.00095 2.09396 A2 2.07009 -0.00001 0.00000 0.00055 0.00052 2.07061 A3 2.11816 0.00006 0.00000 0.00048 0.00044 2.11860 A4 2.02409 0.00094 0.00000 0.00538 0.00502 2.02911 A5 2.09023 0.00022 0.00000 0.00185 0.00164 2.09187 A6 2.16781 -0.00107 0.00000 -0.00526 -0.00561 2.16220 A7 2.06262 -0.00068 0.00000 -0.00250 -0.00250 2.06012 A8 1.84889 0.00010 0.00000 0.00116 0.00116 1.85005 A9 1.94918 0.00070 0.00000 0.00195 0.00195 1.95113 A10 1.93973 -0.00065 0.00000 -0.00271 -0.00271 1.93702 A11 1.90260 -0.00036 0.00000 -0.00227 -0.00227 1.90032 A12 1.91257 0.00025 0.00000 0.00180 0.00180 1.91437 A13 1.90960 -0.00004 0.00000 0.00011 0.00012 1.90972 A14 2.08621 0.00005 0.00000 0.00016 0.00023 2.08643 A15 2.11012 -0.00019 0.00000 -0.00241 -0.00245 2.10768 A16 2.08683 0.00014 0.00000 0.00225 0.00222 2.08905 A17 2.11009 -0.00011 0.00000 -0.00122 -0.00122 2.10887 A18 2.07812 0.00006 0.00000 0.00117 0.00117 2.07929 A19 2.09497 0.00005 0.00000 0.00006 0.00006 2.09503 A20 2.08008 0.00010 0.00000 0.00108 0.00104 2.08112 A21 2.10166 -0.00005 0.00000 -0.00054 -0.00053 2.10113 A22 2.10141 -0.00004 0.00000 -0.00050 -0.00049 2.10092 A23 2.10431 -0.00018 0.00000 -0.00034 -0.00035 2.10396 A24 2.08377 0.00011 0.00000 0.00041 0.00041 2.08418 A25 2.09507 0.00007 0.00000 -0.00007 -0.00007 2.09500 D1 3.13054 0.00128 0.00000 0.02785 0.02800 -3.12465 D2 0.03626 -0.00093 0.00000 -0.01600 -0.01602 0.02024 D3 -0.01784 0.00139 0.00000 0.02968 0.02980 0.01196 D4 -3.11212 -0.00083 0.00000 -0.01417 -0.01422 -3.12634 D5 -0.01787 0.00029 0.00000 0.00458 0.00460 -0.01327 D6 3.13381 0.00029 0.00000 0.00480 0.00480 3.13861 D7 3.13069 0.00018 0.00000 0.00270 0.00275 3.13345 D8 -0.00080 0.00018 0.00000 0.00292 0.00295 0.00214 D9 -2.69297 -0.00412 0.00000 0.00000 0.00000 -2.69297 D10 0.39895 -0.00176 0.00000 0.04626 0.04623 0.44518 D11 -0.03302 0.00098 0.00000 0.01768 0.01769 -0.01533 D12 3.11637 0.00094 0.00000 0.01744 0.01742 3.13379 D13 -3.12318 -0.00149 0.00000 -0.03031 -0.03019 3.12982 D14 0.02621 -0.00153 0.00000 -0.03056 -0.03046 -0.00424 D15 2.99579 -0.00030 0.00000 -0.05315 -0.05315 2.94264 D16 -1.21817 -0.00030 0.00000 -0.05413 -0.05413 -1.27231 D17 0.91969 -0.00031 0.00000 -0.05454 -0.05454 0.86515 D18 0.01160 -0.00040 0.00000 -0.00816 -0.00813 0.00348 D19 -3.13308 -0.00026 0.00000 -0.00484 -0.00484 -3.13792 D20 -3.13768 -0.00036 0.00000 -0.00793 -0.00788 3.13762 D21 0.00082 -0.00022 0.00000 -0.00462 -0.00460 -0.00377 D22 0.00678 -0.00025 0.00000 -0.00325 -0.00326 0.00352 D23 3.13900 0.00006 0.00000 0.00150 0.00149 3.14048 D24 -3.13169 -0.00039 0.00000 -0.00660 -0.00658 -3.13827 D25 0.00052 -0.00008 0.00000 -0.00185 -0.00183 -0.00131 D26 -0.00365 0.00030 0.00000 0.00506 0.00504 0.00139 D27 3.12778 0.00031 0.00000 0.00484 0.00485 3.13263 D28 -3.13587 0.00000 0.00000 0.00031 0.00030 -3.13557 D29 -0.00443 0.00000 0.00000 0.00009 0.00010 -0.00433 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.052554 0.001800 NO RMS Displacement 0.011489 0.001200 NO Predicted change in Energy=-1.213384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186803 -0.691289 -0.470037 2 6 0 0.284607 -0.020654 0.660542 3 8 0 1.637413 -0.048203 0.860283 4 6 0 2.119851 0.099028 2.189772 5 6 0 -0.613996 0.623161 1.510906 6 6 0 -1.975130 0.605925 1.212581 7 6 0 -2.447628 -0.047384 0.082143 8 6 0 -1.543229 -0.695421 -0.757731 9 1 0 0.526769 -1.196545 -1.108911 10 1 0 -1.898839 -1.216407 -1.639030 11 1 0 -3.506956 -0.057119 -0.142242 12 1 0 -2.667207 1.111298 1.876142 13 1 0 -0.265625 1.140834 2.394435 14 1 0 3.177617 -0.154894 2.154914 15 1 0 2.014182 1.127354 2.548718 16 1 0 1.600268 -0.579682 2.872450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396491 0.000000 3 O 2.347569 1.367750 0.000000 4 C 3.608302 2.391859 1.421957 0.000000 5 C 2.415452 1.394670 2.437803 2.865222 0.000000 6 C 2.777063 2.409100 3.688153 4.240368 1.393550 7 C 2.414714 2.792914 4.158493 5.032435 2.419339 8 C 1.386606 2.409936 3.626755 4.768342 2.783675 9 H 1.082880 2.138300 2.535734 3.885580 3.387642 10 H 2.138541 3.388995 4.485125 5.704381 3.867419 11 H 3.396033 3.875790 5.241152 6.092917 3.400721 12 H 3.860865 3.387064 4.572326 4.902956 2.141810 13 H 3.401189 2.158286 2.718269 2.611081 1.081652 14 H 4.300862 3.258938 2.014864 1.088375 3.923830 15 H 4.155080 2.806166 2.091579 1.094287 2.870294 16 H 3.791873 2.633631 2.081505 1.093921 2.864192 6 7 8 9 10 6 C 0.000000 7 C 1.388509 0.000000 8 C 2.400452 1.394015 0.000000 9 H 3.859757 3.403854 2.158552 0.000000 10 H 3.385026 2.151795 1.083777 2.482940 0.000000 11 H 2.149806 1.082876 2.154641 4.301590 2.484022 12 H 1.083829 2.146903 3.385977 4.943497 4.285444 13 H 2.146000 3.394068 3.865263 4.285401 4.949022 14 H 5.293170 5.995942 5.573335 4.331811 6.425825 15 H 4.239312 5.231802 5.187513 4.581611 6.192107 16 H 4.116346 4.945161 4.803455 4.169431 5.744790 11 12 13 14 15 11 H 0.000000 12 H 2.478760 0.000000 13 H 4.286730 2.457050 0.000000 14 H 7.068947 5.986896 3.686760 0.000000 15 H 6.255175 4.729484 2.285062 1.775619 0.000000 16 H 5.953585 4.697167 2.582678 1.784190 1.786085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0299747 1.5628118 1.2131828 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9379596863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.94D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.001773 0.002189 0.001288 Rot= 0.999999 -0.000460 -0.000214 -0.001118 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875771158 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000314353 0.001918259 -0.001126321 2 6 -0.000509108 -0.001746800 0.001683659 3 8 0.000176921 -0.002421607 -0.000351432 4 6 -0.000069902 0.002216780 -0.000225920 5 6 0.000039269 0.000029107 -0.000049829 6 6 0.000031337 -0.000016201 0.000051343 7 6 0.000009446 -0.000016381 -0.000022290 8 6 -0.000059777 0.000011181 -0.000026434 9 1 -0.000006402 -0.000013655 -0.000010612 10 1 0.000014157 -0.000015363 0.000013845 11 1 -0.000012542 0.000008878 0.000014223 12 1 -0.000001857 0.000021094 -0.000004494 13 1 0.000023164 -0.000004307 0.000023657 14 1 -0.000016723 -0.000016373 0.000010241 15 1 0.000021338 -0.000003156 -0.000004315 16 1 0.000046325 0.000048543 0.000024678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421607 RMS 0.000680144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003187955 RMS 0.000497792 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 25 out of 43 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= -1.23D-04 DEPred=-1.21D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.0624D+00 3.7850D-01 Trust test= 1.01D+00 RLast= 1.26D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00705 0.01804 0.01995 0.02166 0.02201 Eigenvalues --- 0.02263 0.02308 0.02619 0.02799 0.02903 Eigenvalues --- 0.09582 0.10293 0.12147 0.12265 0.13025 Eigenvalues --- 0.14787 0.15868 0.15962 0.18380 0.18833 Eigenvalues --- 0.19447 0.20876 0.21684 0.23657 0.28330 Eigenvalues --- 0.31856 0.33885 0.34548 0.34716 0.35373 Eigenvalues --- 0.35537 0.35725 0.35847 0.36107 0.36608 Eigenvalues --- 0.40108 0.42658 0.46238 0.48181 0.48905 Eigenvalues --- 0.553161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.88018212D-07 EMin= 7.05209491D-03 Quartic linear search produced a step of 0.03122. Iteration 1 RMS(Cart)= 0.00156646 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63899 -0.00009 -0.00006 -0.00025 -0.00030 2.63868 R2 2.62031 0.00003 0.00004 0.00012 0.00016 2.62046 R3 2.04635 0.00001 0.00000 0.00002 0.00002 2.04636 R4 2.58467 0.00007 0.00007 0.00039 0.00046 2.58514 R5 2.63554 -0.00006 -0.00001 -0.00009 -0.00009 2.63545 R6 2.68711 0.00006 0.00005 0.00020 0.00025 2.68736 R7 2.05673 -0.00002 0.00001 -0.00002 -0.00001 2.05672 R8 2.06790 -0.00001 -0.00003 0.00003 0.00000 2.06790 R9 2.06721 -0.00003 -0.00003 -0.00012 -0.00015 2.06706 R10 2.63343 -0.00002 -0.00004 -0.00005 -0.00009 2.63334 R11 2.04403 0.00002 0.00002 0.00002 0.00004 2.04406 R12 2.62390 0.00003 0.00004 0.00009 0.00013 2.62403 R13 2.04814 0.00001 0.00000 0.00002 0.00002 2.04815 R14 2.63431 0.00001 -0.00003 -0.00002 -0.00004 2.63426 R15 2.04634 0.00001 0.00000 0.00003 0.00003 2.04636 R16 2.04804 -0.00001 0.00000 -0.00002 -0.00003 2.04802 A1 2.09396 -0.00002 -0.00003 -0.00008 -0.00010 2.09386 A2 2.07061 0.00002 0.00002 0.00013 0.00015 2.07076 A3 2.11860 0.00000 0.00001 -0.00006 -0.00005 2.11856 A4 2.02911 0.00001 0.00016 -0.00022 -0.00008 2.02903 A5 2.09187 0.00007 0.00005 0.00023 0.00027 2.09214 A6 2.16220 -0.00007 -0.00018 -0.00001 -0.00019 2.16201 A7 2.06012 -0.00033 -0.00008 -0.00110 -0.00118 2.05894 A8 1.85005 0.00000 0.00004 0.00004 0.00008 1.85012 A9 1.95113 0.00000 0.00006 -0.00016 -0.00010 1.95102 A10 1.93702 0.00008 -0.00008 0.00065 0.00056 1.93758 A11 1.90032 -0.00001 -0.00007 -0.00003 -0.00010 1.90022 A12 1.91437 -0.00004 0.00006 -0.00040 -0.00034 1.91403 A13 1.90972 -0.00003 0.00000 -0.00012 -0.00012 1.90960 A14 2.08643 -0.00001 0.00001 -0.00012 -0.00011 2.08632 A15 2.10768 -0.00001 -0.00008 0.00004 -0.00003 2.10764 A16 2.08905 0.00002 0.00007 0.00008 0.00015 2.08920 A17 2.10887 -0.00001 -0.00004 0.00000 -0.00004 2.10883 A18 2.07929 0.00001 0.00004 0.00006 0.00009 2.07938 A19 2.09503 0.00000 0.00000 -0.00006 -0.00006 2.09497 A20 2.08112 0.00000 0.00003 0.00003 0.00006 2.08118 A21 2.10113 -0.00001 -0.00002 -0.00013 -0.00015 2.10098 A22 2.10092 0.00001 -0.00002 0.00010 0.00009 2.10101 A23 2.10396 -0.00002 -0.00001 -0.00006 -0.00007 2.10389 A24 2.08418 -0.00001 0.00001 -0.00012 -0.00011 2.08407 A25 2.09500 0.00003 0.00000 0.00018 0.00018 2.09517 D1 -3.12465 0.00050 0.00087 -0.00014 0.00074 -3.12391 D2 0.02024 -0.00045 -0.00050 0.00046 -0.00004 0.02020 D3 0.01196 0.00056 0.00093 -0.00046 0.00048 0.01244 D4 -3.12634 -0.00039 -0.00044 0.00015 -0.00030 -3.12663 D5 -0.01327 0.00017 0.00014 -0.00029 -0.00015 -0.01342 D6 3.13861 0.00012 0.00015 -0.00014 0.00001 3.13862 D7 3.13345 0.00011 0.00009 0.00003 0.00012 3.13356 D8 0.00214 0.00006 0.00009 0.00018 0.00027 0.00242 D9 -2.69297 -0.00319 0.00000 0.00000 0.00000 -2.69297 D10 0.44518 -0.00220 0.00144 -0.00063 0.00081 0.44599 D11 -0.01533 0.00046 0.00055 -0.00022 0.00033 -0.01500 D12 3.13379 0.00040 0.00054 -0.00066 -0.00011 3.13368 D13 3.12982 -0.00056 -0.00094 0.00043 -0.00051 3.12931 D14 -0.00424 -0.00063 -0.00095 0.00000 -0.00095 -0.00520 D15 2.94264 -0.00002 -0.00166 -0.00268 -0.00434 2.93830 D16 -1.27231 -0.00004 -0.00169 -0.00278 -0.00447 -1.27677 D17 0.86515 -0.00002 -0.00170 -0.00258 -0.00428 0.86086 D18 0.00348 -0.00020 -0.00025 -0.00019 -0.00044 0.00304 D19 -3.13792 -0.00012 -0.00015 0.00028 0.00012 -3.13780 D20 3.13762 -0.00013 -0.00025 0.00024 0.00000 3.13762 D21 -0.00377 -0.00006 -0.00014 0.00070 0.00056 -0.00321 D22 0.00352 -0.00008 -0.00010 0.00035 0.00025 0.00377 D23 3.14048 0.00004 0.00005 0.00033 0.00037 3.14086 D24 -3.13827 -0.00016 -0.00021 -0.00011 -0.00032 -3.13859 D25 -0.00131 -0.00004 -0.00006 -0.00014 -0.00019 -0.00150 D26 0.00139 0.00010 0.00016 -0.00011 0.00005 0.00144 D27 3.13263 0.00015 0.00015 -0.00027 -0.00012 3.13251 D28 -3.13557 -0.00003 0.00001 -0.00009 -0.00008 -3.13565 D29 -0.00433 0.00002 0.00000 -0.00024 -0.00024 -0.00457 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.006046 0.001800 NO RMS Displacement 0.001567 0.001200 NO Predicted change in Energy=-5.133905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186596 -0.691147 -0.470290 2 6 0 0.284681 -0.020826 0.660332 3 8 0 1.637836 -0.047531 0.859505 4 6 0 2.119220 0.099483 2.189541 5 6 0 -0.613681 0.622749 1.511053 6 6 0 -1.974848 0.605213 1.213122 7 6 0 -2.447432 -0.047742 0.082434 8 6 0 -1.543133 -0.695325 -0.757860 9 1 0 0.526952 -1.195971 -1.109549 10 1 0 -1.898674 -1.216125 -1.639279 11 1 0 -3.506820 -0.057357 -0.141741 12 1 0 -2.666924 1.110459 1.876793 13 1 0 -0.265066 1.140073 2.394715 14 1 0 3.176209 -0.157850 2.156270 15 1 0 2.016501 1.128553 2.547205 16 1 0 1.597069 -0.576657 2.872682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396331 0.000000 3 O 2.347584 1.367996 0.000000 4 C 3.607851 2.391336 1.422090 0.000000 5 C 2.415460 1.394621 2.437851 2.864070 0.000000 6 C 2.777097 2.408936 3.688171 4.239168 1.393501 7 C 2.414715 2.792692 4.158516 5.031489 2.419329 8 C 1.386689 2.409797 3.626855 4.767780 2.783732 9 H 1.082890 2.138257 2.535775 3.885552 3.387675 10 H 2.138538 3.388804 4.485135 5.703872 3.867461 11 H 3.396104 3.875582 5.241191 6.091946 3.400666 12 H 3.860908 3.386968 4.572393 4.901740 2.141830 13 H 3.401144 2.158238 2.718145 2.609548 1.081672 14 H 4.300196 3.258457 2.015033 1.088372 3.922869 15 H 4.155746 2.807234 2.091624 1.094285 2.871812 16 H 3.790783 2.631692 2.081951 1.093841 2.860074 6 7 8 9 10 6 C 0.000000 7 C 1.388576 0.000000 8 C 2.400530 1.393991 0.000000 9 H 3.859801 3.403852 2.158607 0.000000 10 H 3.385154 2.151871 1.083763 2.482877 0.000000 11 H 2.149789 1.082890 2.154686 4.301675 2.484250 12 H 1.083837 2.146936 3.386024 4.943552 4.285553 13 H 2.146064 3.394152 3.865342 4.285354 4.949086 14 H 5.291992 5.994852 5.572542 4.331493 6.424996 15 H 4.240817 5.233113 5.188544 4.581924 6.192961 16 H 4.112121 4.941986 4.801644 4.169757 5.743425 11 12 13 14 15 11 H 0.000000 12 H 2.478649 0.000000 13 H 4.286772 2.457243 0.000000 14 H 7.067802 5.985726 3.685625 0.000000 15 H 6.256508 4.731200 2.286686 1.775552 0.000000 16 H 5.950303 4.692524 2.577432 1.783908 1.785945 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0291521 1.5632060 1.2133810 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9464198652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.94D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000054 0.000291 -0.000189 Rot= 1.000000 -0.000075 -0.000045 -0.000094 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) = -346.875771697 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000209261 0.001887343 -0.001204762 2 6 -0.000280468 -0.001657764 0.001613680 3 8 -0.000026800 -0.002462548 -0.000138728 4 6 0.000089596 0.002242127 -0.000276923 5 6 0.000016191 -0.000000590 -0.000002712 6 6 -0.000002786 0.000000594 -0.000000609 7 6 -0.000002662 0.000002169 0.000004798 8 6 -0.000005286 -0.000010352 0.000003370 9 1 -0.000007336 -0.000009361 0.000001272 10 1 -0.000004127 -0.000009388 0.000007982 11 1 -0.000002657 -0.000001493 0.000009716 12 1 0.000003483 0.000007798 0.000000475 13 1 0.000006437 0.000006462 -0.000001410 14 1 0.000003092 -0.000002379 -0.000004654 15 1 0.000003856 0.000003984 -0.000011696 16 1 0.000000205 0.000003399 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462548 RMS 0.000672144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003157430 RMS 0.000490764 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 25 out of 43 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= -5.39D-07 DEPred=-5.13D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.98D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00668 0.01810 0.02001 0.02166 0.02200 Eigenvalues --- 0.02265 0.02310 0.02640 0.02795 0.02914 Eigenvalues --- 0.09581 0.10300 0.12120 0.12315 0.13023 Eigenvalues --- 0.14787 0.15868 0.15962 0.18394 0.18847 Eigenvalues --- 0.19536 0.20881 0.21683 0.23827 0.28202 Eigenvalues --- 0.31867 0.33887 0.34319 0.34626 0.35375 Eigenvalues --- 0.35538 0.35724 0.35856 0.36109 0.36295 Eigenvalues --- 0.40086 0.42650 0.46216 0.48189 0.48909 Eigenvalues --- 0.550021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.35876251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05766 -0.05766 Iteration 1 RMS(Cart)= 0.00022821 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63868 0.00000 -0.00002 0.00001 -0.00001 2.63868 R2 2.62046 0.00000 0.00001 -0.00001 0.00000 2.62046 R3 2.04636 0.00000 0.00000 0.00000 0.00000 2.04637 R4 2.58514 0.00000 0.00003 -0.00001 0.00001 2.58515 R5 2.63545 -0.00001 -0.00001 -0.00001 -0.00002 2.63543 R6 2.68736 0.00001 0.00001 0.00002 0.00003 2.68740 R7 2.05672 0.00000 0.00000 0.00001 0.00000 2.05673 R8 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R9 2.06706 0.00000 -0.00001 0.00001 0.00001 2.06707 R10 2.63334 0.00000 -0.00001 0.00001 0.00001 2.63334 R11 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R12 2.62403 0.00000 0.00001 -0.00001 0.00000 2.62403 R13 2.04815 0.00000 0.00000 0.00000 0.00000 2.04816 R14 2.63426 0.00000 0.00000 0.00001 0.00001 2.63427 R15 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R16 2.04802 0.00000 0.00000 0.00000 0.00000 2.04801 A1 2.09386 0.00000 -0.00001 0.00001 0.00001 2.09386 A2 2.07076 0.00000 0.00001 0.00001 0.00002 2.07078 A3 2.11856 0.00000 0.00000 -0.00002 -0.00003 2.11853 A4 2.02903 0.00002 0.00000 0.00006 0.00006 2.02909 A5 2.09214 0.00000 0.00002 -0.00001 0.00001 2.09215 A6 2.16201 -0.00002 -0.00001 -0.00006 -0.00007 2.16194 A7 2.05894 -0.00002 -0.00007 0.00001 -0.00006 2.05888 A8 1.85012 0.00000 0.00000 0.00001 0.00001 1.85014 A9 1.95102 0.00000 -0.00001 -0.00002 -0.00003 1.95100 A10 1.93758 0.00000 0.00003 -0.00005 -0.00001 1.93757 A11 1.90022 0.00000 -0.00001 0.00004 0.00003 1.90026 A12 1.91403 0.00000 -0.00002 0.00000 -0.00002 1.91401 A13 1.90960 0.00000 -0.00001 0.00002 0.00002 1.90962 A14 2.08632 0.00000 -0.00001 0.00000 0.00000 2.08631 A15 2.10764 0.00000 0.00000 0.00000 0.00000 2.10764 A16 2.08920 0.00000 0.00001 0.00000 0.00001 2.08921 A17 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A18 2.07938 0.00000 0.00001 0.00000 0.00000 2.07938 A19 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A20 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A21 2.10098 0.00000 -0.00001 -0.00001 -0.00002 2.10097 A22 2.10101 0.00000 0.00001 0.00001 0.00002 2.10103 A23 2.10389 0.00000 0.00000 -0.00001 -0.00001 2.10388 A24 2.08407 0.00000 -0.00001 -0.00001 -0.00002 2.08406 A25 2.09517 0.00000 0.00001 0.00002 0.00003 2.09520 D1 -3.12391 0.00048 0.00004 -0.00016 -0.00012 -3.12403 D2 0.02020 -0.00045 0.00000 -0.00004 -0.00005 0.02016 D3 0.01244 0.00055 0.00003 -0.00011 -0.00008 0.01236 D4 -3.12663 -0.00038 -0.00002 0.00001 -0.00001 -3.12664 D5 -0.01342 0.00018 -0.00001 0.00005 0.00004 -0.01338 D6 3.13862 0.00012 0.00000 0.00004 0.00004 3.13865 D7 3.13356 0.00011 0.00001 -0.00001 0.00000 3.13356 D8 0.00242 0.00005 0.00002 -0.00002 0.00000 0.00241 D9 -2.69297 -0.00316 0.00000 0.00000 0.00000 -2.69297 D10 0.44599 -0.00219 0.00005 -0.00013 -0.00008 0.44591 D11 -0.01500 0.00046 0.00002 0.00000 0.00002 -0.01498 D12 3.13368 0.00040 -0.00001 -0.00001 -0.00002 3.13366 D13 3.12931 -0.00055 -0.00003 0.00013 0.00010 3.12942 D14 -0.00520 -0.00060 -0.00005 0.00012 0.00006 -0.00513 D15 2.93830 0.00000 -0.00025 -0.00025 -0.00050 2.93779 D16 -1.27677 0.00000 -0.00026 -0.00021 -0.00047 -1.27725 D17 0.86086 0.00000 -0.00025 -0.00023 -0.00048 0.86039 D18 0.00304 -0.00019 -0.00003 0.00003 0.00001 0.00305 D19 -3.13780 -0.00012 0.00001 0.00000 0.00000 -3.13779 D20 3.13762 -0.00013 0.00000 0.00005 0.00005 3.13767 D21 -0.00321 -0.00007 0.00003 0.00001 0.00004 -0.00317 D22 0.00377 -0.00009 0.00001 -0.00003 -0.00002 0.00376 D23 3.14086 0.00003 0.00002 -0.00007 -0.00005 3.14080 D24 -3.13859 -0.00016 -0.00002 0.00001 -0.00001 -3.13860 D25 -0.00150 -0.00003 -0.00001 -0.00004 -0.00005 -0.00155 D26 0.00144 0.00010 0.00000 -0.00001 -0.00001 0.00143 D27 3.13251 0.00015 -0.00001 0.00000 0.00000 3.13251 D28 -3.13565 -0.00003 0.00000 0.00003 0.00003 -3.13562 D29 -0.00457 0.00003 -0.00001 0.00005 0.00003 -0.00454 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000921 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.088132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3867 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.368 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3946 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4221 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0943 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0938 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0817 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3886 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.394 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.9692 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6457 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3843 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.255 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8707 -DE/DX = 0.0 ! ! A6 A(3,2,5) 123.8741 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9684 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0043 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.7855 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.0154 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.8748 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.6658 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.412 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.5372 -DE/DX = 0.0 ! ! A15 A(2,5,13) 120.7591 -DE/DX = 0.0 ! ! A16 A(6,5,13) 119.7024 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.8272 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.1398 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0329 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.2429 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.3775 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3791 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.544 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.4087 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0447 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.9868 -DE/DX = 0.0005 ! ! D2 D(8,1,2,5) 1.1575 -DE/DX = -0.0005 ! ! D3 D(9,1,2,3) 0.7128 -DE/DX = 0.0005 ! ! D4 D(9,1,2,5) -179.1429 -DE/DX = -0.0004 ! ! D5 D(2,1,8,7) -0.769 -DE/DX = 0.0002 ! ! D6 D(2,1,8,10) 179.8296 -DE/DX = 0.0001 ! ! D7 D(9,1,8,7) 179.5398 -DE/DX = 0.0001 ! ! D8 D(9,1,8,10) 0.1385 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -154.2959 -DE/DX = -0.0032 ! ! D10 D(5,2,3,4) 25.5533 -DE/DX = -0.0022 ! ! D11 D(1,2,5,6) -0.8594 -DE/DX = 0.0005 ! ! D12 D(1,2,5,13) 179.5464 -DE/DX = 0.0004 ! ! D13 D(3,2,5,6) 179.2964 -DE/DX = -0.0005 ! ! D14 D(3,2,5,13) -0.2977 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 168.3521 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -73.1538 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 49.3239 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.174 -DE/DX = -0.0002 ! ! D19 D(2,5,6,12) -179.7825 -DE/DX = -0.0001 ! ! D20 D(13,5,6,7) 179.7725 -DE/DX = -0.0001 ! ! D21 D(13,5,6,12) -0.184 -DE/DX = -0.0001 ! ! D22 D(5,6,7,8) 0.2162 -DE/DX = -0.0001 ! ! D23 D(5,6,7,11) 179.9578 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.8277 -DE/DX = -0.0002 ! ! D25 D(12,6,7,11) -0.086 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.0823 -DE/DX = 0.0001 ! ! D27 D(6,7,8,10) 179.4799 -DE/DX = 0.0001 ! ! D28 D(11,7,8,1) -179.6593 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.2618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03752933 RMS(Int)= 0.01145903 Iteration 2 RMS(Cart)= 0.00113961 RMS(Int)= 0.01142908 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.01142908 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01142908 Iteration 1 RMS(Cart)= 0.01542883 RMS(Int)= 0.00467153 Iteration 2 RMS(Cart)= 0.00632374 RMS(Int)= 0.00520486 Iteration 3 RMS(Cart)= 0.00258587 RMS(Int)= 0.00568144 Iteration 4 RMS(Cart)= 0.00105670 RMS(Int)= 0.00590805 Iteration 5 RMS(Cart)= 0.00043171 RMS(Int)= 0.00600520 Iteration 6 RMS(Cart)= 0.00017636 RMS(Int)= 0.00604560 Iteration 7 RMS(Cart)= 0.00007204 RMS(Int)= 0.00606222 Iteration 8 RMS(Cart)= 0.00002943 RMS(Int)= 0.00606903 Iteration 9 RMS(Cart)= 0.00001202 RMS(Int)= 0.00607182 Iteration 10 RMS(Cart)= 0.00000491 RMS(Int)= 0.00607296 Iteration 11 RMS(Cart)= 0.00000201 RMS(Int)= 0.00607342 Iteration 12 RMS(Cart)= 0.00000082 RMS(Int)= 0.00607361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176651 -0.673186 -0.459037 2 6 0 0.289864 0.050982 0.640170 3 8 0 1.642511 0.037258 0.844143 4 6 0 2.114814 0.061293 2.185716 5 6 0 -0.617671 0.687206 1.486838 6 6 0 -1.980499 0.630040 1.201571 7 6 0 -2.447026 -0.063991 0.093124 8 6 0 -1.535073 -0.717059 -0.734404 9 1 0 0.542454 -1.185517 -1.085994 10 1 0 -1.886020 -1.275178 -1.594642 11 1 0 -3.507852 -0.105521 -0.120540 12 1 0 -2.678944 1.134436 1.859195 13 1 0 -0.274628 1.231256 2.356563 14 1 0 3.177904 -0.166209 2.133424 15 1 0 1.985601 1.046833 2.644379 16 1 0 1.606510 -0.692644 2.794429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396535 0.000000 3 O 2.347841 1.368009 0.000000 4 C 3.575610 2.391498 1.422486 0.000000 5 C 2.414870 1.394722 2.438015 2.889061 0.000000 6 C 2.776668 2.409362 3.688542 4.250130 1.393536 7 C 2.414665 2.793393 4.159158 5.020461 2.419355 8 C 1.386745 2.410338 3.627374 4.738629 2.783433 9 H 1.082899 2.138310 2.535888 3.838090 3.387100 10 H 2.138676 3.389329 4.485609 5.664268 3.867193 11 H 3.396134 3.876315 5.241874 6.079557 3.400768 12 H 3.860462 3.387287 4.572647 4.923248 2.141847 13 H 3.400603 2.158171 2.718174 2.665977 1.081707 14 H 4.269768 3.258490 2.015211 1.088417 3.943702 15 H 4.155116 2.807864 2.092320 1.094695 2.871631 16 H 3.710132 2.631989 2.082707 1.094224 2.925878 6 7 8 9 10 6 C 0.000000 7 C 1.388518 0.000000 8 C 2.400225 1.393901 0.000000 9 H 3.859338 3.403694 2.158514 0.000000 10 H 3.384906 2.151803 1.083822 2.482790 0.000000 11 H 2.149846 1.082926 2.154685 4.301566 2.484233 12 H 1.083840 2.146863 3.385739 4.943048 4.285319 13 H 2.146034 3.394133 3.865065 4.284811 4.948820 14 H 5.302026 5.984406 5.544368 4.283601 6.385265 15 H 4.240915 5.233643 5.188703 4.580583 6.192777 16 H 4.141657 4.911559 4.724700 4.053741 5.639242 11 12 13 14 15 11 H 0.000000 12 H 2.478696 0.000000 13 H 4.286811 2.457129 0.000000 14 H 7.055733 6.005793 3.731310 0.000000 15 H 6.257054 4.730980 2.285932 1.775987 0.000000 16 H 5.915949 4.751631 2.726133 1.784192 1.786619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9971499 1.5625369 1.2198153 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9264430199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.06D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000211 0.035351 -0.006657 Rot= 0.999996 0.001076 -0.000817 -0.002433 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874795262 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000292201 0.003575675 -0.001961844 2 6 -0.002013831 -0.006862465 0.004140630 3 8 0.001340886 -0.001016092 -0.001348151 4 6 -0.000341675 0.003128421 0.000343372 5 6 0.000234102 0.001043877 -0.000980935 6 6 0.000246248 0.000380213 0.000279538 7 6 0.000209491 -0.000375005 -0.000152648 8 6 -0.000453110 0.000281556 -0.000449969 9 1 -0.000000111 -0.000042033 0.000082850 10 1 -0.000038186 -0.000051612 0.000058937 11 1 0.000015931 0.000013408 0.000007673 12 1 -0.000009125 0.000003187 0.000003957 13 1 0.000283828 0.000078369 0.000092152 14 1 0.000053749 0.000067629 0.000068961 15 1 0.000328154 -0.000407039 0.000106029 16 1 -0.000148552 0.000181912 -0.000290554 ------------------------------------------------------------------- Cartesian Forces: Max 0.006862465 RMS 0.001467114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004498961 RMS 0.000812234 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 26 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00668 0.01811 0.02001 0.02167 0.02200 Eigenvalues --- 0.02266 0.02310 0.02641 0.02796 0.02915 Eigenvalues --- 0.09581 0.10300 0.12119 0.12313 0.13021 Eigenvalues --- 0.14786 0.15868 0.15961 0.18395 0.18844 Eigenvalues --- 0.19530 0.20871 0.21682 0.23821 0.28200 Eigenvalues --- 0.31865 0.33887 0.34311 0.34625 0.35374 Eigenvalues --- 0.35538 0.35724 0.35856 0.36109 0.36292 Eigenvalues --- 0.40087 0.42646 0.46212 0.48187 0.48909 Eigenvalues --- 0.549971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.34169630D-04 EMin= 6.67770215D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00792666 RMS(Int)= 0.00014595 Iteration 2 RMS(Cart)= 0.00022893 RMS(Int)= 0.00008086 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008086 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63907 -0.00020 0.00000 -0.00216 -0.00213 2.63694 R2 2.62057 0.00031 0.00000 0.00165 0.00166 2.62222 R3 2.04638 -0.00003 0.00000 -0.00007 -0.00007 2.04632 R4 2.58516 0.00102 0.00000 0.00316 0.00316 2.58832 R5 2.63564 -0.00046 0.00000 -0.00034 -0.00031 2.63534 R6 2.68811 0.00025 0.00000 0.00175 0.00175 2.68986 R7 2.05681 0.00003 0.00000 0.00035 0.00035 2.05716 R8 2.06867 -0.00036 0.00000 -0.00089 -0.00089 2.06778 R9 2.06778 -0.00021 0.00000 -0.00094 -0.00094 2.06685 R10 2.63340 -0.00025 0.00000 -0.00140 -0.00140 2.63200 R11 2.04413 0.00020 0.00000 0.00062 0.00062 2.04475 R12 2.62392 0.00034 0.00000 0.00154 0.00151 2.62543 R13 2.04816 0.00001 0.00000 -0.00003 -0.00003 2.04813 R14 2.63409 -0.00013 0.00000 -0.00100 -0.00103 2.63306 R15 2.04643 -0.00002 0.00000 -0.00001 -0.00001 2.04642 R16 2.04813 -0.00001 0.00000 -0.00007 -0.00007 2.04806 A1 2.09431 -0.00002 0.00000 -0.00093 -0.00087 2.09345 A2 2.07054 -0.00003 0.00000 0.00065 0.00062 2.07116 A3 2.11830 0.00005 0.00000 0.00029 0.00026 2.11856 A4 2.02913 0.00126 0.00000 0.00656 0.00619 2.03532 A5 2.09092 0.00023 0.00000 0.00197 0.00174 2.09266 A6 2.16211 -0.00138 0.00000 -0.00654 -0.00691 2.15520 A7 2.05867 -0.00098 0.00000 -0.00385 -0.00385 2.05482 A8 1.84986 0.00011 0.00000 0.00129 0.00129 1.85115 A9 1.95107 0.00060 0.00000 0.00187 0.00187 1.95294 A10 1.93775 -0.00051 0.00000 -0.00221 -0.00221 1.93554 A11 1.90033 -0.00026 0.00000 -0.00174 -0.00174 1.89859 A12 1.91392 0.00014 0.00000 0.00093 0.00094 1.91486 A13 1.90964 -0.00007 0.00000 -0.00011 -0.00011 1.90953 A14 2.08676 0.00006 0.00000 0.00027 0.00033 2.08708 A15 2.10733 -0.00026 0.00000 -0.00302 -0.00305 2.10428 A16 2.08905 0.00020 0.00000 0.00276 0.00274 2.09179 A17 2.10890 -0.00013 0.00000 -0.00140 -0.00141 2.10749 A18 2.07935 0.00007 0.00000 0.00144 0.00144 2.08080 A19 2.09493 0.00005 0.00000 -0.00003 -0.00003 2.09490 A20 2.08093 0.00013 0.00000 0.00131 0.00127 2.08220 A21 2.10111 -0.00007 0.00000 -0.00073 -0.00071 2.10040 A22 2.10110 -0.00006 0.00000 -0.00054 -0.00052 2.10057 A23 2.10386 -0.00024 0.00000 -0.00057 -0.00057 2.10329 A24 2.08414 0.00014 0.00000 0.00045 0.00046 2.08459 A25 2.09512 0.00009 0.00000 0.00012 0.00012 2.09524 D1 3.13639 0.00135 0.00000 0.02682 0.02701 -3.11979 D2 0.04164 -0.00107 0.00000 -0.01821 -0.01823 0.02340 D3 -0.01364 0.00148 0.00000 0.02895 0.02911 0.01547 D4 -3.10839 -0.00094 0.00000 -0.01608 -0.01614 -3.12453 D5 -0.02172 0.00035 0.00000 0.00578 0.00581 -0.01591 D6 3.13282 0.00032 0.00000 0.00504 0.00503 3.13785 D7 3.12854 0.00021 0.00000 0.00359 0.00366 3.13220 D8 -0.00010 0.00018 0.00000 0.00284 0.00288 0.00277 D9 -2.54338 -0.00450 0.00000 0.00000 0.00000 -2.54338 D10 0.54925 -0.00192 0.00000 0.04734 0.04730 0.59655 D11 -0.03664 0.00112 0.00000 0.01974 0.01975 -0.01689 D12 3.11452 0.00106 0.00000 0.01828 0.01826 3.13278 D13 -3.12763 -0.00157 0.00000 -0.02930 -0.02914 3.12641 D14 0.02353 -0.00163 0.00000 -0.03075 -0.03062 -0.00710 D15 2.93774 -0.00019 0.00000 -0.03991 -0.03991 2.89783 D16 -1.27734 -0.00012 0.00000 -0.04020 -0.04020 -1.31754 D17 0.86050 -0.00014 0.00000 -0.04061 -0.04061 0.81989 D18 0.01190 -0.00045 0.00000 -0.00904 -0.00901 0.00289 D19 -3.13203 -0.00029 0.00000 -0.00524 -0.00523 -3.13726 D20 -3.13916 -0.00040 0.00000 -0.00764 -0.00757 3.13646 D21 0.00010 -0.00024 0.00000 -0.00383 -0.00379 -0.00369 D22 0.00802 -0.00027 0.00000 -0.00338 -0.00339 0.00463 D23 3.13926 0.00008 0.00000 0.00178 0.00177 3.14102 D24 -3.13121 -0.00044 0.00000 -0.00722 -0.00720 -3.13841 D25 0.00002 -0.00008 0.00000 -0.00206 -0.00204 -0.00202 D26 -0.00311 0.00032 0.00000 0.00502 0.00501 0.00190 D27 3.12545 0.00036 0.00000 0.00578 0.00579 3.13125 D28 -3.13434 -0.00003 0.00000 -0.00013 -0.00015 -3.13449 D29 -0.00578 0.00001 0.00000 0.00062 0.00064 -0.00514 Item Value Threshold Converged? Maximum Force 0.001378 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.032205 0.001800 NO RMS Displacement 0.007968 0.001200 NO Predicted change in Energy=-1.186951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177231 -0.676785 -0.457347 2 6 0 0.286152 0.036445 0.648884 3 8 0 1.641719 0.053185 0.844281 4 6 0 2.117472 0.065032 2.185780 5 6 0 -0.620244 0.683289 1.488429 6 6 0 -1.982275 0.628045 1.202608 7 6 0 -2.447664 -0.066691 0.093122 8 6 0 -1.536077 -0.717759 -0.735469 9 1 0 0.542784 -1.184761 -1.086738 10 1 0 -1.886635 -1.271288 -1.598778 11 1 0 -3.508154 -0.105801 -0.122618 12 1 0 -2.681209 1.136252 1.856744 13 1 0 -0.273373 1.232556 2.353756 14 1 0 3.177810 -0.175346 2.131469 15 1 0 2.002644 1.048860 2.650774 16 1 0 1.599576 -0.685233 2.790037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395409 0.000000 3 O 2.352801 1.369679 0.000000 4 C 3.577998 2.390941 1.423411 0.000000 5 C 2.414975 1.394560 2.434837 2.891993 0.000000 6 C 2.777807 2.408810 3.686759 4.253415 1.392794 7 C 2.414559 2.791641 4.159527 5.023647 2.418433 8 C 1.387621 2.409517 3.631576 4.742876 2.783416 9 H 1.082864 2.137659 2.543424 3.840703 3.387290 10 H 2.139710 3.388680 4.491330 5.669347 3.867165 11 H 3.396043 3.874559 5.242266 6.083218 3.399729 12 H 3.861609 3.387290 4.570100 4.927790 2.142057 13 H 3.399577 2.156464 2.708690 2.665983 1.082037 14 H 4.267284 3.256470 2.017091 1.088600 3.946640 15 H 4.170146 2.824693 2.094051 1.094222 2.892097 16 H 3.701704 2.613511 2.081586 1.093728 2.914555 6 7 8 9 10 6 C 0.000000 7 C 1.389318 0.000000 8 C 2.401337 1.393357 0.000000 9 H 3.860478 3.403664 2.159431 0.000000 10 H 3.385908 2.151356 1.083784 2.484300 0.000000 11 H 2.150130 1.082918 2.153872 4.301602 2.483290 12 H 1.083825 2.147552 3.386480 4.944220 4.285817 13 H 2.147306 3.395004 3.865418 4.283285 4.949179 14 H 5.304216 5.984365 5.543850 4.280086 6.384703 15 H 4.260734 5.252740 5.206738 4.592303 6.210335 16 H 4.132105 4.902662 4.718322 4.049163 5.635496 11 12 13 14 15 11 H 0.000000 12 H 2.478792 0.000000 13 H 4.288057 2.460481 0.000000 14 H 7.056051 6.010313 3.733934 0.000000 15 H 6.276451 4.751483 2.302654 1.774648 0.000000 16 H 5.908316 4.744888 2.715915 1.784522 1.785759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0021388 1.5606077 1.2189148 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8615382754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.05D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.001667 0.001067 0.001907 Rot= 1.000000 -0.000190 -0.000091 -0.000849 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874916954 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000270818 0.002191791 -0.001382372 2 6 -0.000528595 -0.002087854 0.002208732 3 8 0.000316300 -0.002680043 -0.000883982 4 6 -0.000168345 0.002480232 0.000047794 5 6 0.000054593 0.000042534 -0.000049478 6 6 0.000031562 0.000005579 0.000048898 7 6 0.000016023 -0.000035348 -0.000007319 8 6 -0.000052291 0.000013231 -0.000022204 9 1 0.000001648 -0.000004707 -0.000009816 10 1 0.000005232 0.000004006 0.000012768 11 1 -0.000013700 0.000017667 0.000004468 12 1 0.000003810 0.000016252 -0.000001179 13 1 0.000022402 0.000024272 0.000006390 14 1 -0.000012311 -0.000009971 0.000012897 15 1 -0.000027059 -0.000003891 -0.000004529 16 1 0.000079913 0.000026252 0.000018932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680043 RMS 0.000798150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003580691 RMS 0.000559258 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 26 out of 43 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= -1.22D-04 DEPred=-1.19D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.0624D+00 3.3321D-01 Trust test= 1.03D+00 RLast= 1.11D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00691 0.01810 0.01999 0.02164 0.02201 Eigenvalues --- 0.02266 0.02310 0.02575 0.02748 0.02888 Eigenvalues --- 0.09579 0.10300 0.12113 0.12313 0.13021 Eigenvalues --- 0.14788 0.15867 0.15961 0.18475 0.18874 Eigenvalues --- 0.19541 0.20871 0.21679 0.23866 0.27887 Eigenvalues --- 0.31868 0.33862 0.34242 0.34628 0.35377 Eigenvalues --- 0.35536 0.35724 0.35856 0.36095 0.36227 Eigenvalues --- 0.40082 0.42648 0.46210 0.48194 0.48914 Eigenvalues --- 0.549841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03656636D-06 EMin= 6.91390990D-03 Quartic linear search produced a step of 0.04272. Iteration 1 RMS(Cart)= 0.00162712 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63694 -0.00010 -0.00009 -0.00025 -0.00034 2.63660 R2 2.62222 0.00003 0.00007 0.00009 0.00016 2.62238 R3 2.04632 0.00001 0.00000 0.00001 0.00001 2.04633 R4 2.58832 0.00006 0.00013 0.00032 0.00045 2.58877 R5 2.63534 -0.00006 -0.00001 -0.00003 -0.00004 2.63529 R6 2.68986 0.00007 0.00007 0.00017 0.00025 2.69011 R7 2.05716 -0.00001 0.00001 -0.00003 -0.00002 2.05714 R8 2.06778 0.00000 -0.00004 0.00000 -0.00004 2.06774 R9 2.06685 -0.00004 -0.00004 -0.00009 -0.00013 2.06672 R10 2.63200 -0.00003 -0.00006 -0.00007 -0.00013 2.63187 R11 2.04475 0.00002 0.00003 -0.00001 0.00002 2.04477 R12 2.62543 0.00003 0.00006 0.00007 0.00014 2.62557 R13 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R14 2.63306 0.00000 -0.00004 -0.00004 -0.00009 2.63298 R15 2.04642 0.00001 0.00000 0.00004 0.00004 2.04645 R16 2.04806 -0.00001 0.00000 -0.00003 -0.00003 2.04802 A1 2.09345 -0.00003 -0.00004 -0.00017 -0.00020 2.09324 A2 2.07116 0.00001 0.00003 0.00006 0.00008 2.07124 A3 2.11856 0.00001 0.00001 0.00011 0.00012 2.11868 A4 2.03532 0.00004 0.00026 -0.00026 -0.00001 2.03531 A5 2.09266 0.00008 0.00007 0.00027 0.00034 2.09300 A6 2.15520 -0.00012 -0.00030 -0.00001 -0.00033 2.15487 A7 2.05482 -0.00035 -0.00016 -0.00092 -0.00108 2.05373 A8 1.85115 0.00002 0.00006 0.00011 0.00016 1.85131 A9 1.95294 -0.00003 0.00008 -0.00021 -0.00013 1.95281 A10 1.93554 0.00009 -0.00009 0.00052 0.00043 1.93597 A11 1.89859 0.00001 -0.00007 0.00006 -0.00002 1.89857 A12 1.91486 -0.00006 0.00004 -0.00034 -0.00030 1.91456 A13 1.90953 -0.00003 0.00000 -0.00015 -0.00015 1.90938 A14 2.08708 -0.00001 0.00001 -0.00012 -0.00010 2.08699 A15 2.10428 0.00000 -0.00013 0.00007 -0.00007 2.10422 A16 2.09179 0.00002 0.00012 0.00005 0.00016 2.09195 A17 2.10749 -0.00002 -0.00006 -0.00005 -0.00011 2.10737 A18 2.08080 0.00001 0.00006 0.00004 0.00010 2.08090 A19 2.09490 0.00001 0.00000 0.00001 0.00001 2.09491 A20 2.08220 0.00000 0.00005 0.00005 0.00011 2.08230 A21 2.10040 -0.00001 -0.00003 -0.00003 -0.00006 2.10034 A22 2.10057 0.00001 -0.00002 -0.00002 -0.00004 2.10053 A23 2.10329 -0.00001 -0.00002 0.00000 -0.00002 2.10327 A24 2.08459 0.00000 0.00002 0.00000 0.00001 2.08461 A25 2.09524 0.00002 0.00001 0.00000 0.00001 2.09525 D1 -3.11979 0.00059 0.00115 0.00064 0.00181 -3.11798 D2 0.02340 -0.00054 -0.00078 0.00015 -0.00063 0.02277 D3 0.01547 0.00066 0.00124 0.00021 0.00146 0.01693 D4 -3.12453 -0.00046 -0.00069 -0.00028 -0.00097 -3.12550 D5 -0.01591 0.00020 0.00025 -0.00015 0.00010 -0.01581 D6 3.13785 0.00014 0.00021 -0.00036 -0.00014 3.13771 D7 3.13220 0.00013 0.00016 0.00030 0.00046 3.13265 D8 0.00277 0.00007 0.00012 0.00009 0.00021 0.00298 D9 -2.54338 -0.00358 0.00000 0.00000 0.00000 -2.54338 D10 0.59655 -0.00241 0.00202 0.00052 0.00253 0.59909 D11 -0.01689 0.00054 0.00084 -0.00004 0.00080 -0.01609 D12 3.13278 0.00049 0.00078 0.00030 0.00108 3.13386 D13 3.12641 -0.00066 -0.00124 -0.00057 -0.00181 3.12460 D14 -0.00710 -0.00072 -0.00131 -0.00023 -0.00153 -0.00863 D15 2.89783 0.00003 -0.00170 0.00411 0.00240 2.90023 D16 -1.31754 0.00003 -0.00172 0.00413 0.00241 -1.31514 D17 0.81989 0.00003 -0.00173 0.00417 0.00243 0.82233 D18 0.00289 -0.00022 -0.00038 -0.00007 -0.00045 0.00244 D19 -3.13726 -0.00013 -0.00022 0.00045 0.00022 -3.13704 D20 3.13646 -0.00017 -0.00032 -0.00041 -0.00073 3.13573 D21 -0.00369 -0.00008 -0.00016 0.00010 -0.00006 -0.00375 D22 0.00463 -0.00011 -0.00014 0.00007 -0.00007 0.00456 D23 3.14102 0.00005 0.00008 0.00051 0.00058 -3.14158 D24 -3.13841 -0.00020 -0.00031 -0.00045 -0.00076 -3.13917 D25 -0.00202 -0.00004 -0.00009 -0.00001 -0.00010 -0.00212 D26 0.00190 0.00012 0.00021 0.00004 0.00025 0.00215 D27 3.13125 0.00018 0.00025 0.00025 0.00050 3.13175 D28 -3.13449 -0.00004 -0.00001 -0.00040 -0.00041 -3.13490 D29 -0.00514 0.00002 0.00003 -0.00018 -0.00016 -0.00530 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.007356 0.001800 NO RMS Displacement 0.001627 0.001200 NO Predicted change in Energy=-7.278213D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177286 -0.677577 -0.456985 2 6 0 0.285982 0.035320 0.649283 3 8 0 1.641899 0.053447 0.843797 4 6 0 2.117147 0.064885 2.185617 5 6 0 -0.619999 0.683136 1.488489 6 6 0 -1.981987 0.628342 1.202714 7 6 0 -2.447529 -0.066499 0.093267 8 6 0 -1.536209 -0.717952 -0.735240 9 1 0 0.542697 -1.185480 -1.086482 10 1 0 -1.886927 -1.271117 -1.598697 11 1 0 -3.508000 -0.104839 -0.122795 12 1 0 -2.680755 1.137417 1.856349 13 1 0 -0.272685 1.232961 2.353293 14 1 0 3.178318 -0.171803 2.131523 15 1 0 1.998751 1.047647 2.651925 16 1 0 1.601877 -0.687888 2.788875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395230 0.000000 3 O 2.352841 1.369918 0.000000 4 C 3.577572 2.390474 1.423543 0.000000 5 C 2.415037 1.394537 2.434813 2.891399 0.000000 6 C 2.777943 2.408660 3.686716 4.252821 1.392725 7 C 2.414579 2.791344 4.159459 5.023092 2.418360 8 C 1.387706 2.409295 3.631636 4.742494 2.783426 9 H 1.082870 2.137554 2.543455 3.840435 3.387339 10 H 2.139782 3.388469 4.491420 5.669087 3.867161 11 H 3.396081 3.874280 5.242214 6.082751 3.399661 12 H 3.861744 3.387204 4.570075 4.927332 2.142057 13 H 3.399547 2.156410 2.708406 2.665299 1.082045 14 H 4.268051 3.256616 2.017315 1.088591 3.946090 15 H 4.168555 2.822935 2.094064 1.094203 2.888650 16 H 3.701504 2.613899 2.081949 1.093660 2.916752 6 7 8 9 10 6 C 0.000000 7 C 1.389390 0.000000 8 C 2.401435 1.393312 0.000000 9 H 3.860621 3.403730 2.159584 0.000000 10 H 3.385983 2.151307 1.083768 2.484506 0.000000 11 H 2.150173 1.082937 2.153823 4.301700 2.483217 12 H 1.083823 2.147619 3.386549 4.944365 4.285854 13 H 2.147350 3.395035 3.865435 4.283195 4.949183 14 H 5.303930 5.984624 5.544671 4.281308 6.385902 15 H 4.257030 5.249519 5.204437 4.591583 6.208297 16 H 4.134301 4.904091 4.718885 4.048192 5.635841 11 12 13 14 15 11 H 0.000000 12 H 2.478820 0.000000 13 H 4.288122 2.460667 0.000000 14 H 7.056436 6.009868 3.732555 0.000000 15 H 6.273086 4.747502 2.298466 1.774614 0.000000 16 H 5.910043 4.747870 2.719076 1.784271 1.785593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0017438 1.5608454 1.2190464 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8666708432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.05D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000022 -0.000455 0.000055 Rot= 1.000000 0.000062 -0.000022 0.000033 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) = -346.874917823 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000170005 0.002122436 -0.001407258 2 6 -0.000314605 -0.001858473 0.002095394 3 8 0.000180020 -0.002773500 -0.000678149 4 6 -0.000061241 0.002525904 0.000002871 5 6 0.000035194 -0.000001356 -0.000017776 6 6 0.000006436 -0.000001330 0.000004394 7 6 -0.000007960 -0.000000799 0.000002112 8 6 -0.000012293 -0.000011002 -0.000009422 9 1 -0.000008031 -0.000005381 -0.000006117 10 1 -0.000000128 -0.000003384 0.000006732 11 1 -0.000004000 0.000006110 0.000014333 12 1 0.000002489 0.000004246 0.000006309 13 1 -0.000001164 0.000010063 0.000001872 14 1 -0.000003439 -0.000001435 -0.000012256 15 1 -0.000000584 -0.000001547 -0.000000979 16 1 0.000019301 -0.000010550 -0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002773500 RMS 0.000777676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003531475 RMS 0.000549073 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 26 out of 43 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= -8.69D-07 DEPred=-7.28D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.56D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00617 0.01814 0.02005 0.02160 0.02201 Eigenvalues --- 0.02265 0.02307 0.02536 0.02707 0.02889 Eigenvalues --- 0.09569 0.10288 0.12065 0.12325 0.13024 Eigenvalues --- 0.14830 0.15871 0.15958 0.18601 0.18866 Eigenvalues --- 0.19400 0.21184 0.21670 0.23748 0.26859 Eigenvalues --- 0.31868 0.33599 0.34018 0.34602 0.35372 Eigenvalues --- 0.35525 0.35723 0.35850 0.35970 0.36151 Eigenvalues --- 0.40053 0.42638 0.46191 0.48208 0.48940 Eigenvalues --- 0.546541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.96136050D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24617 -0.24617 Iteration 1 RMS(Cart)= 0.00102970 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 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 2.63660 -0.00001 -0.00008 0.00003 -0.00005 2.63655 R2 2.62238 0.00000 0.00004 -0.00001 0.00003 2.62241 R3 2.04633 0.00000 0.00000 0.00001 0.00001 2.04634 R4 2.58877 0.00002 0.00011 0.00003 0.00014 2.58891 R5 2.63529 -0.00002 -0.00001 -0.00003 -0.00004 2.63525 R6 2.69011 0.00001 0.00006 0.00000 0.00006 2.69016 R7 2.05714 -0.00001 0.00000 -0.00001 -0.00002 2.05712 R8 2.06774 0.00000 -0.00001 -0.00001 -0.00002 2.06773 R9 2.06672 0.00000 -0.00003 0.00003 0.00000 2.06672 R10 2.63187 0.00000 -0.00003 0.00002 -0.00002 2.63185 R11 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R12 2.62557 0.00000 0.00003 -0.00001 0.00003 2.62559 R13 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R14 2.63298 0.00000 -0.00002 0.00002 0.00000 2.63297 R15 2.04645 0.00000 0.00001 -0.00001 0.00000 2.04646 R16 2.04802 0.00000 -0.00001 0.00000 -0.00001 2.04802 A1 2.09324 0.00002 -0.00005 0.00009 0.00004 2.09329 A2 2.07124 0.00000 0.00002 0.00000 0.00002 2.07126 A3 2.11868 -0.00001 0.00003 -0.00009 -0.00006 2.11862 A4 2.03531 0.00002 0.00000 0.00003 0.00002 2.03533 A5 2.09300 0.00000 0.00008 -0.00007 0.00001 2.09301 A6 2.15487 -0.00002 -0.00008 0.00005 -0.00003 2.15484 A7 2.05373 -0.00007 -0.00027 -0.00002 -0.00028 2.05345 A8 1.85131 -0.00001 0.00004 -0.00012 -0.00008 1.85123 A9 1.95281 0.00001 -0.00003 0.00015 0.00012 1.95293 A10 1.93597 0.00001 0.00011 -0.00008 0.00003 1.93599 A11 1.89857 0.00000 0.00000 -0.00001 -0.00002 1.89856 A12 1.91456 -0.00001 -0.00007 -0.00002 -0.00009 1.91446 A13 1.90938 0.00000 -0.00004 0.00007 0.00004 1.90942 A14 2.08699 0.00000 -0.00002 0.00001 -0.00002 2.08697 A15 2.10422 0.00001 -0.00002 0.00008 0.00007 2.10428 A16 2.09195 -0.00001 0.00004 -0.00009 -0.00005 2.09190 A17 2.10737 0.00001 -0.00003 0.00005 0.00003 2.10740 A18 2.08090 0.00000 0.00003 -0.00003 0.00000 2.08090 A19 2.09491 0.00000 0.00000 -0.00003 -0.00002 2.09488 A20 2.08230 -0.00001 0.00003 -0.00004 -0.00001 2.08229 A21 2.10034 0.00000 -0.00002 -0.00003 -0.00004 2.10030 A22 2.10053 0.00001 -0.00001 0.00007 0.00006 2.10059 A23 2.10327 -0.00001 -0.00001 -0.00004 -0.00004 2.10322 A24 2.08461 0.00000 0.00000 -0.00002 -0.00002 2.08459 A25 2.09525 0.00001 0.00000 0.00006 0.00006 2.09531 D1 -3.11798 0.00054 0.00044 -0.00026 0.00018 -3.11780 D2 0.02277 -0.00052 -0.00016 -0.00012 -0.00028 0.02249 D3 0.01693 0.00062 0.00036 -0.00010 0.00026 0.01719 D4 -3.12550 -0.00044 -0.00024 0.00004 -0.00019 -3.12570 D5 -0.01581 0.00020 0.00003 0.00012 0.00015 -0.01566 D6 3.13771 0.00014 -0.00004 0.00016 0.00012 3.13783 D7 3.13265 0.00012 0.00011 -0.00005 0.00006 3.13272 D8 0.00298 0.00006 0.00005 -0.00001 0.00004 0.00302 D9 -2.54338 -0.00353 0.00000 0.00000 0.00000 -2.54338 D10 0.59909 -0.00243 0.00062 -0.00015 0.00048 0.59956 D11 -0.01609 0.00052 0.00020 0.00005 0.00024 -0.01585 D12 3.13386 0.00046 0.00027 -0.00001 0.00025 3.13411 D13 3.12460 -0.00062 -0.00045 0.00020 -0.00025 3.12435 D14 -0.00863 -0.00068 -0.00038 0.00014 -0.00024 -0.00887 D15 2.90023 0.00001 0.00059 0.00175 0.00234 2.90257 D16 -1.31514 0.00001 0.00059 0.00174 0.00234 -1.31280 D17 0.82233 0.00002 0.00060 0.00189 0.00249 0.82481 D18 0.00244 -0.00021 -0.00011 0.00003 -0.00008 0.00235 D19 -3.13704 -0.00014 0.00005 -0.00009 -0.00004 -3.13708 D20 3.13573 -0.00015 -0.00018 0.00009 -0.00009 3.13564 D21 -0.00375 -0.00008 -0.00001 -0.00003 -0.00005 -0.00379 D22 0.00456 -0.00010 -0.00002 -0.00003 -0.00005 0.00451 D23 -3.14158 0.00004 0.00014 -0.00014 0.00001 -3.14157 D24 -3.13917 -0.00018 -0.00019 0.00010 -0.00009 -3.13926 D25 -0.00212 -0.00004 -0.00002 -0.00001 -0.00003 -0.00216 D26 0.00215 0.00011 0.00006 -0.00005 0.00001 0.00216 D27 3.13175 0.00017 0.00012 -0.00008 0.00004 3.13179 D28 -3.13490 -0.00003 -0.00010 0.00006 -0.00004 -3.13494 D29 -0.00530 0.00003 -0.00004 0.00002 -0.00002 -0.00531 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004443 0.001800 NO RMS Displacement 0.001030 0.001200 YES Predicted change in Energy=-8.896381D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177368 -0.677788 -0.456870 2 6 0 0.286003 0.035086 0.649333 3 8 0 1.642014 0.053270 0.843719 4 6 0 2.117028 0.064701 2.185654 5 6 0 -0.619829 0.683308 1.488347 6 6 0 -1.981818 0.628679 1.202581 7 6 0 -2.447511 -0.066317 0.093278 8 6 0 -1.536309 -0.718053 -0.735133 9 1 0 0.542520 -1.185871 -1.086340 10 1 0 -1.887062 -1.271322 -1.598505 11 1 0 -3.508002 -0.104477 -0.122722 12 1 0 -2.680500 1.138043 1.856087 13 1 0 -0.272469 1.233340 2.353001 14 1 0 3.178722 -0.169558 2.131457 15 1 0 1.996400 1.046766 2.652834 16 1 0 1.603476 -0.689807 2.788212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395201 0.000000 3 O 2.352898 1.369993 0.000000 4 C 3.577496 2.390358 1.423572 0.000000 5 C 2.414999 1.394514 2.434836 2.891245 0.000000 6 C 2.777890 2.408620 3.686738 4.252652 1.392717 7 C 2.414561 2.791340 4.159528 5.022969 2.418382 8 C 1.387722 2.409313 3.631729 4.742423 2.783453 9 H 1.082876 2.137545 2.543518 3.840436 3.387314 10 H 2.139781 3.388464 4.491478 5.668999 3.867183 11 H 3.396095 3.874278 5.242286 6.082614 3.399660 12 H 3.861694 3.387169 4.570093 4.927165 2.142051 13 H 3.399533 2.156429 2.708457 2.665224 1.082045 14 H 4.268615 3.256746 2.017274 1.088581 3.945879 15 H 4.167687 2.821874 2.094164 1.094194 2.886657 16 H 3.701635 2.614575 2.081994 1.093661 2.918592 6 7 8 9 10 6 C 0.000000 7 C 1.389404 0.000000 8 C 2.401438 1.393310 0.000000 9 H 3.860575 3.403702 2.159567 0.000000 10 H 3.386010 2.151341 1.083764 2.484448 0.000000 11 H 2.150159 1.082938 2.153856 4.301709 2.483326 12 H 1.083825 2.147618 3.386545 4.944321 4.285882 13 H 2.147313 3.395035 3.865462 4.283206 4.949205 14 H 5.303883 5.984925 5.545242 4.282134 6.386600 15 H 4.254909 5.247726 5.203167 4.591281 6.207148 16 H 4.136056 4.905293 4.719428 4.047698 5.636070 11 12 13 14 15 11 H 0.000000 12 H 2.478771 0.000000 13 H 4.288080 2.460613 0.000000 14 H 7.056759 6.009670 3.732014 0.000000 15 H 6.271166 4.745159 2.296188 1.774588 0.000000 16 H 5.911290 4.749983 2.721593 1.784205 1.785610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0016572 1.5608732 1.2190706 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8666808273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.05D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000045 -0.000215 -0.000008 Rot= 1.000000 0.000046 0.000002 0.000045 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) = -346.874917925 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000164965 0.002088941 -0.001416450 2 6 -0.000268891 -0.001821509 0.002063051 3 8 0.000130954 -0.002769252 -0.000634720 4 6 -0.000029130 0.002511938 -0.000015454 5 6 0.000014946 -0.000003935 -0.000002754 6 6 -0.000002868 -0.000002337 -0.000001295 7 6 -0.000004865 0.000002172 0.000006669 8 6 -0.000003927 -0.000002812 0.000003613 9 1 -0.000007208 -0.000002818 -0.000002280 10 1 -0.000004240 -0.000001510 0.000004700 11 1 -0.000002549 0.000002486 0.000011132 12 1 0.000003699 0.000003738 0.000006035 13 1 -0.000002006 0.000003413 -0.000000423 14 1 0.000003077 -0.000001215 -0.000011327 15 1 0.000004395 -0.000001481 -0.000006104 16 1 0.000003648 -0.000005818 -0.000004391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769252 RMS 0.000769798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003522729 RMS 0.000547589 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 26 out of 43 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= -1.02D-07 DEPred=-8.90D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.25D-03 DXMaxT set to 6.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00488 0.01807 0.02001 0.02157 0.02202 Eigenvalues --- 0.02257 0.02316 0.02515 0.02713 0.02882 Eigenvalues --- 0.09546 0.10264 0.12062 0.12339 0.13019 Eigenvalues --- 0.14614 0.15867 0.15956 0.18793 0.18851 Eigenvalues --- 0.19454 0.21322 0.21689 0.23796 0.28001 Eigenvalues --- 0.31846 0.33623 0.33971 0.34644 0.35381 Eigenvalues --- 0.35523 0.35722 0.35850 0.35976 0.36177 Eigenvalues --- 0.40046 0.42651 0.46269 0.48236 0.48960 Eigenvalues --- 0.550911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.65414665D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39632 -0.49093 0.09461 Iteration 1 RMS(Cart)= 0.00028503 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63655 0.00000 0.00001 0.00000 0.00001 2.63656 R2 2.62241 0.00000 0.00000 -0.00001 -0.00001 2.62240 R3 2.04634 0.00000 0.00000 0.00000 0.00000 2.04634 R4 2.58891 0.00000 0.00001 -0.00001 0.00000 2.58892 R5 2.63525 0.00000 -0.00001 0.00000 -0.00002 2.63523 R6 2.69016 0.00000 0.00000 -0.00001 -0.00001 2.69015 R7 2.05712 0.00000 -0.00001 0.00000 0.00000 2.05712 R8 2.06773 0.00000 0.00000 -0.00001 -0.00001 2.06772 R9 2.06672 0.00000 0.00001 0.00001 0.00002 2.06674 R10 2.63185 0.00001 0.00001 0.00001 0.00002 2.63187 R11 2.04477 0.00000 0.00000 0.00000 0.00000 2.04476 R12 2.62559 -0.00001 0.00000 -0.00001 -0.00001 2.62558 R13 2.04813 0.00000 0.00000 0.00000 0.00000 2.04814 R14 2.63297 0.00000 0.00001 0.00000 0.00001 2.63298 R15 2.04646 0.00000 0.00000 0.00000 0.00000 2.04645 R16 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A1 2.09329 0.00001 0.00004 0.00000 0.00004 2.09332 A2 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 A3 2.11862 -0.00001 -0.00004 0.00000 -0.00003 2.11859 A4 2.03533 0.00000 0.00001 -0.00003 -0.00002 2.03532 A5 2.09301 -0.00001 -0.00003 0.00000 -0.00003 2.09298 A6 2.15484 0.00001 0.00002 0.00003 0.00005 2.15489 A7 2.05345 0.00000 -0.00001 0.00000 -0.00001 2.05344 A8 1.85123 0.00000 -0.00005 0.00001 -0.00004 1.85119 A9 1.95293 0.00000 0.00006 -0.00001 0.00004 1.95297 A10 1.93599 0.00000 -0.00003 0.00000 -0.00003 1.93596 A11 1.89856 0.00000 0.00000 0.00001 0.00001 1.89856 A12 1.91446 0.00000 -0.00001 0.00000 0.00000 1.91446 A13 1.90942 0.00000 0.00003 -0.00001 0.00002 1.90944 A14 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A15 2.10428 0.00001 0.00003 0.00004 0.00007 2.10435 A16 2.09190 -0.00001 -0.00003 -0.00003 -0.00007 2.09183 A17 2.10740 0.00000 0.00002 0.00001 0.00003 2.10743 A18 2.08090 0.00000 -0.00001 -0.00001 -0.00003 2.08087 A19 2.09488 0.00000 -0.00001 0.00001 0.00000 2.09488 A20 2.08229 0.00000 -0.00001 -0.00001 -0.00002 2.08227 A21 2.10030 0.00000 -0.00001 0.00000 -0.00001 2.10028 A22 2.10059 0.00000 0.00003 0.00001 0.00003 2.10062 A23 2.10322 0.00000 -0.00002 0.00001 -0.00001 2.10322 A24 2.08459 0.00000 -0.00001 -0.00001 -0.00002 2.08457 A25 2.09531 0.00000 0.00002 0.00001 0.00003 2.09534 D1 -3.11780 0.00054 -0.00010 0.00003 -0.00007 -3.11787 D2 0.02249 -0.00051 -0.00005 0.00002 -0.00003 0.02247 D3 0.01719 0.00061 -0.00003 -0.00001 -0.00005 0.01715 D4 -3.12570 -0.00043 0.00001 -0.00002 0.00000 -3.12570 D5 -0.01566 0.00020 0.00005 -0.00003 0.00002 -0.01564 D6 3.13783 0.00014 0.00006 -0.00005 0.00002 3.13784 D7 3.13272 0.00012 -0.00002 0.00001 -0.00001 3.13271 D8 0.00302 0.00006 -0.00001 -0.00001 -0.00001 0.00301 D9 -2.54338 -0.00352 0.00000 0.00000 0.00000 -2.54338 D10 0.59956 -0.00244 -0.00005 0.00000 -0.00005 0.59952 D11 -0.01585 0.00051 0.00002 -0.00001 0.00001 -0.01584 D12 3.13411 0.00045 0.00000 0.00001 0.00001 3.13412 D13 3.12435 -0.00061 0.00007 -0.00002 0.00006 3.12441 D14 -0.00887 -0.00067 0.00005 0.00001 0.00006 -0.00881 D15 2.90257 0.00000 0.00070 0.00007 0.00077 2.90334 D16 -1.31280 0.00000 0.00070 0.00008 0.00077 -1.31203 D17 0.82481 0.00001 0.00076 0.00006 0.00081 0.82563 D18 0.00235 -0.00021 0.00001 0.00000 0.00002 0.00237 D19 -3.13708 -0.00014 -0.00004 0.00005 0.00001 -3.13706 D20 3.13564 -0.00015 0.00003 -0.00002 0.00002 3.13565 D21 -0.00379 -0.00008 -0.00001 0.00003 0.00001 -0.00378 D22 0.00451 -0.00010 -0.00001 -0.00001 -0.00002 0.00449 D23 -3.14157 0.00004 -0.00005 0.00003 -0.00003 3.14159 D24 -3.13926 -0.00017 0.00004 -0.00006 -0.00002 -3.13928 D25 -0.00216 -0.00004 0.00000 -0.00002 -0.00002 -0.00218 D26 0.00216 0.00011 -0.00002 0.00002 0.00000 0.00216 D27 3.13179 0.00017 -0.00003 0.00004 0.00001 3.13180 D28 -3.13494 -0.00003 0.00002 -0.00001 0.00001 -3.13493 D29 -0.00531 0.00003 0.00001 0.00000 0.00001 -0.00530 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-1.003362D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3877 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.37 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3945 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4236 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0886 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0942 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0937 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3927 -DE/DX = 0.0 ! ! R11 R(5,13) 1.082 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3894 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3933 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.9364 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6744 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.388 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.616 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.9207 -DE/DX = 0.0 ! ! A6 A(3,2,5) 123.4632 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6539 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0679 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.8945 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.9243 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.7792 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.6907 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4017 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.5744 -DE/DX = 0.0 ! ! A15 A(2,5,13) 120.5666 -DE/DX = 0.0 ! ! A16 A(6,5,13) 119.8572 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.7452 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.2268 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0279 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.3065 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.3381 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3549 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.5059 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.4382 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0524 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.6367 -DE/DX = 0.0005 ! ! D2 D(8,1,2,5) 1.2889 -DE/DX = -0.0005 ! ! D3 D(9,1,2,3) 0.9852 -DE/DX = 0.0006 ! ! D4 D(9,1,2,5) -179.0893 -DE/DX = -0.0004 ! ! D5 D(2,1,8,7) -0.8971 -DE/DX = 0.0002 ! ! D6 D(2,1,8,10) 179.7844 -DE/DX = 0.0001 ! ! D7 D(9,1,8,7) 179.4916 -DE/DX = 0.0001 ! ! D8 D(9,1,8,10) 0.173 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -145.725 -DE/DX = -0.0035 ! ! D10 D(5,2,3,4) 34.3524 -DE/DX = -0.0024 ! ! D11 D(1,2,5,6) -0.9081 -DE/DX = 0.0005 ! ! D12 D(1,2,5,13) 179.5715 -DE/DX = 0.0005 ! ! D13 D(3,2,5,6) 179.0121 -DE/DX = -0.0006 ! ! D14 D(3,2,5,13) -0.5083 -DE/DX = -0.0007 ! ! D15 D(2,3,4,14) 166.3052 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -75.2179 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 47.2584 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.1349 -DE/DX = -0.0002 ! ! D19 D(2,5,6,12) -179.7412 -DE/DX = -0.0001 ! ! D20 D(13,5,6,7) 179.6587 -DE/DX = -0.0001 ! ! D21 D(13,5,6,12) -0.2174 -DE/DX = -0.0001 ! ! D22 D(5,6,7,8) 0.2586 -DE/DX = -0.0001 ! ! D23 D(5,6,7,11) 180.0013 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.8663 -DE/DX = -0.0002 ! ! D25 D(12,6,7,11) -0.1236 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.1238 -DE/DX = 0.0001 ! ! D27 D(6,7,8,10) 179.4381 -DE/DX = 0.0002 ! ! D28 D(11,7,8,1) -179.6188 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.3045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03780606 RMS(Int)= 0.01146050 Iteration 2 RMS(Cart)= 0.00111371 RMS(Int)= 0.01143098 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.01143098 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01143098 Iteration 1 RMS(Cart)= 0.01555413 RMS(Int)= 0.00467383 Iteration 2 RMS(Cart)= 0.00637786 RMS(Int)= 0.00520749 Iteration 3 RMS(Cart)= 0.00260899 RMS(Int)= 0.00568454 Iteration 4 RMS(Cart)= 0.00106653 RMS(Int)= 0.00591145 Iteration 5 RMS(Cart)= 0.00043589 RMS(Int)= 0.00600877 Iteration 6 RMS(Cart)= 0.00017813 RMS(Int)= 0.00604926 Iteration 7 RMS(Cart)= 0.00007279 RMS(Int)= 0.00606592 Iteration 8 RMS(Cart)= 0.00002975 RMS(Int)= 0.00607275 Iteration 9 RMS(Cart)= 0.00001216 RMS(Int)= 0.00607554 Iteration 10 RMS(Cart)= 0.00000497 RMS(Int)= 0.00607668 Iteration 11 RMS(Cart)= 0.00000203 RMS(Int)= 0.00607715 Iteration 12 RMS(Cart)= 0.00000083 RMS(Int)= 0.00607734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165729 -0.659567 -0.439916 2 6 0 0.288529 0.106258 0.634459 3 8 0 1.643129 0.137036 0.836985 4 6 0 2.113577 0.024944 2.176287 5 6 0 -0.628433 0.747650 1.466737 6 6 0 -1.990359 0.654330 1.190678 7 6 0 -2.446062 -0.081177 0.103624 8 6 0 -1.524874 -0.738665 -0.708939 9 1 0 0.561614 -1.175278 -1.054458 10 1 0 -1.867845 -1.328675 -1.550919 11 1 0 -3.506654 -0.150498 -0.104132 12 1 0 -2.697127 1.163126 1.835888 13 1 0 -0.289648 1.324194 2.317446 14 1 0 3.180949 -0.176709 2.104480 15 1 0 1.967139 0.952086 2.739410 16 1 0 1.617087 -0.799055 2.697303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395393 0.000000 3 O 2.353088 1.370002 0.000000 4 C 3.536709 2.390532 1.423943 0.000000 5 C 2.414473 1.394593 2.435042 2.923078 0.000000 6 C 2.777488 2.408961 3.687130 4.267299 1.392752 7 C 2.414516 2.791936 4.160159 5.009740 2.418430 8 C 1.387770 2.409781 3.632214 4.705949 2.783218 9 H 1.082888 2.137604 2.543502 3.779793 3.386781 10 H 2.139914 3.388933 4.491919 5.619259 3.866978 11 H 3.396128 3.874901 5.242962 6.067791 3.399773 12 H 3.861279 3.387410 4.570393 4.955220 2.142052 13 H 3.399075 2.156409 2.708641 2.735592 1.082074 14 H 4.231709 3.256858 2.017391 1.088624 3.971466 15 H 4.153874 2.822052 2.094877 1.094598 2.898014 16 H 3.611099 2.615336 2.082721 1.094045 2.991479 6 7 8 9 10 6 C 0.000000 7 C 1.389360 0.000000 8 C 2.401177 1.393246 0.000000 9 H 3.860138 3.403575 2.159502 0.000000 10 H 3.385805 2.151302 1.083823 2.484406 0.000000 11 H 2.150217 1.082970 2.153876 4.301639 2.483342 12 H 1.083831 2.147571 3.386314 4.943847 4.285702 13 H 2.147264 3.395025 3.865252 4.282726 4.949007 14 H 5.316774 5.972922 5.511433 4.223381 6.338714 15 H 4.260166 5.243219 5.190752 4.571063 6.189984 16 H 4.170840 4.873571 4.634442 3.915518 5.520203 11 12 13 14 15 11 H 0.000000 12 H 2.478834 0.000000 13 H 4.288110 2.460447 0.000000 14 H 7.042918 6.034822 3.787229 0.000000 15 H 6.266086 4.755656 2.325855 1.775007 0.000000 16 H 5.875490 4.817119 2.878908 1.784494 1.786283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9645625 1.5600910 1.2268281 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8517313211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.12D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000240 0.034983 -0.002739 Rot= 0.999997 0.001159 -0.000568 -0.002304 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873899229 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000100149 0.003638022 -0.002099280 2 6 -0.001898134 -0.007057458 0.004644350 3 8 0.001677426 -0.000788290 -0.001892284 4 6 -0.000501041 0.002988404 0.000704742 5 6 0.000317312 0.001132688 -0.001051972 6 6 0.000183075 0.000358242 0.000272444 7 6 0.000276160 -0.000382210 -0.000126789 8 6 -0.000518030 0.000158372 -0.000440933 9 1 -0.000000217 0.000002573 0.000053433 10 1 -0.000048302 -0.000022360 0.000041365 11 1 0.000013261 0.000032469 -0.000005622 12 1 -0.000012140 -0.000005176 0.000006244 13 1 0.000323616 0.000143212 0.000066186 14 1 0.000055640 0.000022809 0.000074160 15 1 0.000054246 -0.000357679 -0.000021846 16 1 -0.000023020 0.000136380 -0.000224199 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057458 RMS 0.001535198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004463431 RMS 0.000835979 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 27 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00488 0.01808 0.02002 0.02157 0.02202 Eigenvalues --- 0.02258 0.02316 0.02517 0.02713 0.02882 Eigenvalues --- 0.09546 0.10264 0.12061 0.12338 0.13017 Eigenvalues --- 0.14612 0.15867 0.15955 0.18792 0.18852 Eigenvalues --- 0.19445 0.21306 0.21688 0.23797 0.27997 Eigenvalues --- 0.31844 0.33617 0.33971 0.34644 0.35381 Eigenvalues --- 0.35523 0.35722 0.35850 0.35976 0.36176 Eigenvalues --- 0.40046 0.42648 0.46263 0.48234 0.48960 Eigenvalues --- 0.550801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55860288D-04 EMin= 4.87737872D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01571996 RMS(Int)= 0.00027333 Iteration 2 RMS(Cart)= 0.00033857 RMS(Int)= 0.00009546 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009546 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63691 -0.00016 0.00000 -0.00222 -0.00218 2.63473 R2 2.62250 0.00035 0.00000 0.00179 0.00179 2.62429 R3 2.04636 -0.00003 0.00000 -0.00003 -0.00003 2.04633 R4 2.58893 0.00108 0.00000 0.00429 0.00429 2.59322 R5 2.63540 -0.00051 0.00000 -0.00051 -0.00047 2.63493 R6 2.69086 0.00016 0.00000 0.00157 0.00157 2.69244 R7 2.05720 0.00004 0.00000 0.00024 0.00024 2.05744 R8 2.06849 -0.00032 0.00000 -0.00125 -0.00125 2.06724 R9 2.06744 -0.00020 0.00000 -0.00051 -0.00051 2.06693 R10 2.63192 -0.00021 0.00000 -0.00129 -0.00129 2.63063 R11 2.04482 0.00023 0.00000 0.00051 0.00051 2.04533 R12 2.62551 0.00033 0.00000 0.00145 0.00141 2.62692 R13 2.04814 0.00001 0.00000 0.00002 0.00002 2.04817 R14 2.63285 -0.00015 0.00000 -0.00116 -0.00120 2.63165 R15 2.04652 -0.00001 0.00000 -0.00003 -0.00003 2.04649 R16 2.04813 0.00000 0.00000 -0.00010 -0.00010 2.04803 A1 2.09366 -0.00001 0.00000 -0.00019 -0.00013 2.09353 A2 2.07106 -0.00003 0.00000 0.00051 0.00048 2.07154 A3 2.11842 0.00004 0.00000 -0.00030 -0.00033 2.11809 A4 2.03536 0.00158 0.00000 0.00720 0.00676 2.04212 A5 2.09192 0.00023 0.00000 0.00141 0.00112 2.09305 A6 2.15504 -0.00170 0.00000 -0.00660 -0.00704 2.14800 A7 2.05324 -0.00146 0.00000 -0.00612 -0.00612 2.04711 A8 1.85092 0.00016 0.00000 0.00059 0.00059 1.85151 A9 1.95304 0.00027 0.00000 0.00200 0.00200 1.95504 A10 1.93615 -0.00035 0.00000 -0.00237 -0.00237 1.93378 A11 1.89864 -0.00007 0.00000 -0.00071 -0.00071 1.89793 A12 1.91437 0.00005 0.00000 0.00033 0.00033 1.91470 A13 1.90947 -0.00005 0.00000 0.00017 0.00017 1.90964 A14 2.08731 0.00007 0.00000 0.00043 0.00049 2.08780 A15 2.10409 -0.00029 0.00000 -0.00200 -0.00204 2.10206 A16 2.09173 0.00022 0.00000 0.00159 0.00156 2.09329 A17 2.10748 -0.00013 0.00000 -0.00110 -0.00111 2.10637 A18 2.08084 0.00008 0.00000 0.00120 0.00120 2.08204 A19 2.09486 0.00005 0.00000 -0.00010 -0.00009 2.09477 A20 2.08205 0.00016 0.00000 0.00112 0.00106 2.08311 A21 2.10041 -0.00008 0.00000 -0.00098 -0.00096 2.09945 A22 2.10067 -0.00007 0.00000 -0.00008 -0.00006 2.10061 A23 2.10318 -0.00027 0.00000 -0.00084 -0.00085 2.10233 A24 2.08466 0.00017 0.00000 0.00031 0.00032 2.08497 A25 2.09526 0.00010 0.00000 0.00056 0.00056 2.09582 D1 -3.14080 0.00135 0.00000 0.02785 0.02805 -3.11275 D2 0.04396 -0.00114 0.00000 -0.02187 -0.02190 0.02206 D3 -0.00899 0.00149 0.00000 0.02989 0.03006 0.02108 D4 -3.10740 -0.00100 0.00000 -0.01983 -0.01989 -3.12729 D5 -0.02401 0.00038 0.00000 0.00738 0.00742 -0.01659 D6 3.13201 0.00032 0.00000 0.00507 0.00507 3.13708 D7 3.12763 0.00024 0.00000 0.00528 0.00535 3.13298 D8 0.00046 0.00018 0.00000 0.00296 0.00300 0.00346 D9 -2.39379 -0.00446 0.00000 0.00000 0.00000 -2.39379 D10 0.70291 -0.00182 0.00000 0.05193 0.05190 0.75482 D11 -0.03751 0.00118 0.00000 0.02323 0.02324 -0.01427 D12 3.11503 0.00113 0.00000 0.02150 0.02147 3.13650 D13 -3.13282 -0.00157 0.00000 -0.03043 -0.03025 3.12012 D14 0.01971 -0.00163 0.00000 -0.03216 -0.03201 -0.01230 D15 2.90328 -0.00003 0.00000 0.00487 0.00487 2.90815 D16 -1.31212 0.00014 0.00000 0.00547 0.00547 -1.30665 D17 0.82574 0.00001 0.00000 0.00541 0.00541 0.83115 D18 0.01120 -0.00048 0.00000 -0.01028 -0.01024 0.00096 D19 -3.13130 -0.00030 0.00000 -0.00581 -0.00581 -3.13711 D20 -3.14126 -0.00043 0.00000 -0.00858 -0.00850 3.13343 D21 -0.00057 -0.00025 0.00000 -0.00412 -0.00408 -0.00464 D22 0.00876 -0.00028 0.00000 -0.00419 -0.00420 0.00456 D23 3.14006 0.00010 0.00000 0.00237 0.00235 -3.14078 D24 -3.13192 -0.00046 0.00000 -0.00869 -0.00866 -3.14059 D25 -0.00063 -0.00008 0.00000 -0.00213 -0.00211 -0.00273 D26 -0.00235 0.00033 0.00000 0.00565 0.00563 0.00328 D27 3.12473 0.00040 0.00000 0.00797 0.00799 3.13272 D28 -3.13364 -0.00005 0.00000 -0.00091 -0.00093 -3.13457 D29 -0.00656 0.00002 0.00000 0.00142 0.00143 -0.00513 Item Value Threshold Converged? Maximum Force 0.001698 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.057116 0.001800 NO RMS Displacement 0.015752 0.001200 NO Predicted change in Energy=-1.292141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168060 -0.666968 -0.434690 2 6 0 0.284880 0.088800 0.645848 3 8 0 1.642149 0.148327 0.839269 4 6 0 2.117487 0.024415 2.176687 5 6 0 -0.630196 0.747458 1.466213 6 6 0 -1.991417 0.658622 1.188650 7 6 0 -2.447342 -0.080570 0.103237 8 6 0 -1.527687 -0.741013 -0.707574 9 1 0 0.559135 -1.181086 -1.050714 10 1 0 -1.870689 -1.327371 -1.552023 11 1 0 -3.507713 -0.144713 -0.107219 12 1 0 -2.697741 1.176169 1.827376 13 1 0 -0.288069 1.332561 2.310054 14 1 0 3.190073 -0.146485 2.100968 15 1 0 1.946819 0.934910 2.758553 16 1 0 1.643666 -0.823058 2.680299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394239 0.000000 3 O 2.358926 1.372273 0.000000 4 C 3.538506 2.388736 1.424776 0.000000 5 C 2.414043 1.394343 2.432194 2.928706 0.000000 6 C 2.777959 2.408498 3.685820 4.273351 1.392070 7 C 2.414199 2.790726 4.161499 5.014766 2.417717 8 C 1.388716 2.409510 3.637514 4.710852 2.783233 9 H 1.082873 2.136854 2.551919 3.781244 3.386548 10 H 2.140914 3.388607 4.498443 5.624602 3.866974 11 H 3.396067 3.873680 5.244310 6.073524 3.398788 12 H 3.861785 3.387390 4.568091 4.963363 2.142189 13 H 3.397961 2.155179 2.700252 2.741483 1.082342 14 H 4.239991 3.257741 2.018630 1.088752 3.974481 15 H 4.151569 2.818060 2.096470 1.093936 2.888994 16 H 3.606921 2.610896 2.081582 1.093774 3.018439 6 7 8 9 10 6 C 0.000000 7 C 1.390105 0.000000 8 C 2.402018 1.392611 0.000000 9 H 3.860646 3.403181 2.160147 0.000000 10 H 3.386743 2.151029 1.083771 2.485308 0.000000 11 H 2.150296 1.082955 2.153254 4.301570 2.483140 12 H 1.083845 2.148196 3.386826 4.944420 4.286264 13 H 2.147821 3.395503 3.865545 4.281464 4.949299 14 H 5.322439 5.981281 5.522556 4.233832 6.352177 15 H 4.248604 5.233599 5.186033 4.573141 6.186465 16 H 4.199313 4.891716 4.641325 3.901903 5.524272 11 12 13 14 15 11 H 0.000000 12 H 2.478597 0.000000 13 H 4.288549 2.462510 0.000000 14 H 7.052406 6.040746 3.785336 0.000000 15 H 6.255409 4.743124 2.313872 1.774123 0.000000 16 H 5.896365 4.855121 2.918112 1.784587 1.785631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9722177 1.5571185 1.2254981 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7594092231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.11D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.001545 -0.002978 0.003137 Rot= 1.000000 0.000647 0.000053 0.000024 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874035559 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000261920 0.002020020 -0.001439766 2 6 -0.000513743 -0.002056429 0.002247954 3 8 0.000332301 -0.002379517 -0.001258304 4 6 -0.000200003 0.002198431 0.000270960 5 6 -0.000022404 0.000076847 0.000057645 6 6 0.000023182 0.000040711 0.000091258 7 6 0.000051620 -0.000019679 -0.000008192 8 6 -0.000035343 -0.000002513 -0.000001116 9 1 0.000012003 0.000005799 -0.000010914 10 1 -0.000024277 0.000018239 0.000009650 11 1 -0.000017818 -0.000004679 -0.000026474 12 1 0.000010955 0.000000164 -0.000011195 13 1 0.000121992 0.000031258 -0.000016604 14 1 -0.000010735 -0.000028904 0.000053424 15 1 -0.000105256 0.000037004 -0.000004126 16 1 0.000115607 0.000063250 0.000045801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379517 RMS 0.000765800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003408957 RMS 0.000536202 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 27 out of 43 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=-1.29D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.50D-02 DXNew= 1.0624D+00 2.8499D-01 Trust test= 1.06D+00 RLast= 9.50D-02 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.01807 0.02002 0.02159 0.02203 Eigenvalues --- 0.02255 0.02318 0.02423 0.02712 0.02887 Eigenvalues --- 0.09547 0.10264 0.12059 0.12341 0.13013 Eigenvalues --- 0.14579 0.15864 0.15956 0.18780 0.18963 Eigenvalues --- 0.19459 0.21319 0.21683 0.23801 0.27509 Eigenvalues --- 0.31853 0.33473 0.33975 0.34654 0.35385 Eigenvalues --- 0.35525 0.35722 0.35851 0.35954 0.36165 Eigenvalues --- 0.40051 0.42652 0.46246 0.48255 0.48970 Eigenvalues --- 0.550471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.90312527D-06 EMin= 4.84406073D-03 Quartic linear search produced a step of 0.07421. Iteration 1 RMS(Cart)= 0.00496672 RMS(Int)= 0.00002798 Iteration 2 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000762 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63473 -0.00010 -0.00016 -0.00028 -0.00043 2.63430 R2 2.62429 0.00003 0.00013 0.00008 0.00022 2.62451 R3 2.04633 0.00001 0.00000 0.00002 0.00002 2.04635 R4 2.59322 -0.00001 0.00032 0.00028 0.00060 2.59382 R5 2.63493 -0.00004 -0.00003 0.00003 0.00000 2.63492 R6 2.69244 0.00010 0.00012 0.00018 0.00030 2.69274 R7 2.05744 -0.00001 0.00002 -0.00007 -0.00005 2.05739 R8 2.06724 0.00005 -0.00009 0.00012 0.00003 2.06727 R9 2.06693 -0.00007 -0.00004 -0.00010 -0.00014 2.06679 R10 2.63063 -0.00005 -0.00010 -0.00010 -0.00019 2.63044 R11 2.04533 0.00004 0.00004 -0.00001 0.00003 2.04536 R12 2.62692 0.00008 0.00010 0.00017 0.00027 2.62719 R13 2.04817 -0.00002 0.00000 -0.00005 -0.00005 2.04812 R14 2.63165 0.00002 -0.00009 -0.00002 -0.00011 2.63155 R15 2.04649 0.00002 0.00000 0.00007 0.00007 2.04656 R16 2.04803 -0.00001 -0.00001 -0.00002 -0.00003 2.04801 A1 2.09353 -0.00011 -0.00001 -0.00052 -0.00052 2.09301 A2 2.07154 0.00005 0.00004 0.00019 0.00022 2.07176 A3 2.11809 0.00006 -0.00002 0.00033 0.00030 2.11839 A4 2.04212 0.00011 0.00050 -0.00020 0.00027 2.04238 A5 2.09305 0.00018 0.00008 0.00068 0.00074 2.09378 A6 2.14800 -0.00029 -0.00052 -0.00048 -0.00103 2.14697 A7 2.04711 -0.00037 -0.00045 -0.00081 -0.00126 2.04585 A8 1.85151 0.00010 0.00004 0.00040 0.00044 1.85195 A9 1.95504 -0.00014 0.00015 -0.00047 -0.00032 1.95471 A10 1.93378 0.00016 -0.00018 0.00077 0.00059 1.93437 A11 1.89793 0.00004 -0.00005 0.00025 0.00020 1.89813 A12 1.91470 -0.00009 0.00002 -0.00052 -0.00049 1.91421 A13 1.90964 -0.00006 0.00001 -0.00042 -0.00041 1.90923 A14 2.08780 -0.00004 0.00004 -0.00024 -0.00020 2.08760 A15 2.10206 -0.00009 -0.00015 -0.00037 -0.00052 2.10153 A16 2.09329 0.00013 0.00012 0.00061 0.00072 2.09401 A17 2.10637 -0.00007 -0.00008 -0.00023 -0.00032 2.10605 A18 2.08204 0.00004 0.00009 0.00015 0.00024 2.08228 A19 2.09477 0.00003 -0.00001 0.00009 0.00008 2.09485 A20 2.08311 0.00005 0.00008 0.00025 0.00032 2.08344 A21 2.09945 0.00000 -0.00007 0.00007 0.00000 2.09946 A22 2.10061 -0.00005 0.00000 -0.00032 -0.00033 2.10029 A23 2.10233 0.00000 -0.00006 0.00007 0.00001 2.10233 A24 2.08497 0.00002 0.00002 0.00014 0.00017 2.08514 A25 2.09582 -0.00002 0.00004 -0.00021 -0.00017 2.09566 D1 -3.11275 0.00057 0.00208 0.00015 0.00225 -3.11050 D2 0.02206 -0.00051 -0.00162 0.00034 -0.00129 0.02077 D3 0.02108 0.00063 0.00223 -0.00034 0.00191 0.02299 D4 -3.12729 -0.00045 -0.00148 -0.00015 -0.00163 -3.12893 D5 -0.01659 0.00020 0.00055 -0.00004 0.00051 -0.01608 D6 3.13708 0.00013 0.00038 -0.00053 -0.00015 3.13693 D7 3.13298 0.00014 0.00040 0.00046 0.00086 3.13384 D8 0.00346 0.00006 0.00022 -0.00002 0.00020 0.00367 D9 -2.39379 -0.00341 0.00000 0.00000 0.00000 -2.39379 D10 0.75482 -0.00229 0.00385 -0.00020 0.00365 0.75847 D11 -0.01427 0.00052 0.00172 -0.00043 0.00130 -0.01297 D12 3.13650 0.00048 0.00159 0.00066 0.00225 3.13874 D13 3.12012 -0.00063 -0.00224 -0.00023 -0.00246 3.11766 D14 -0.01230 -0.00067 -0.00238 0.00086 -0.00151 -0.01381 D15 2.90815 0.00005 0.00036 0.00984 0.01020 2.91835 D16 -1.30665 0.00009 0.00041 0.01013 0.01054 -1.29611 D17 0.83115 0.00002 0.00040 0.00981 0.01021 0.84135 D18 0.00096 -0.00021 -0.00076 0.00022 -0.00054 0.00042 D19 -3.13711 -0.00012 -0.00043 0.00066 0.00023 -3.13688 D20 3.13343 -0.00018 -0.00063 -0.00086 -0.00149 3.13194 D21 -0.00464 -0.00009 -0.00030 -0.00042 -0.00072 -0.00536 D22 0.00456 -0.00010 -0.00031 0.00006 -0.00025 0.00431 D23 -3.14078 0.00005 0.00017 0.00038 0.00056 -3.14022 D24 -3.14059 -0.00019 -0.00064 -0.00038 -0.00102 3.14158 D25 -0.00273 -0.00004 -0.00016 -0.00006 -0.00022 -0.00295 D26 0.00328 0.00011 0.00042 -0.00015 0.00027 0.00355 D27 3.13272 0.00018 0.00059 0.00034 0.00093 3.13365 D28 -3.13457 -0.00004 -0.00007 -0.00047 -0.00054 -3.13511 D29 -0.00513 0.00003 0.00011 0.00002 0.00012 -0.00501 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.021821 0.001800 NO RMS Displacement 0.004967 0.001200 NO Predicted change in Energy=-2.106180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168370 -0.668663 -0.434173 2 6 0 0.284592 0.086797 0.646275 3 8 0 1.642227 0.148014 0.838841 4 6 0 2.117017 0.023683 2.176584 5 6 0 -0.629501 0.747657 1.465962 6 6 0 -1.990730 0.659995 1.188580 7 6 0 -2.447111 -0.079772 0.103569 8 6 0 -1.528204 -0.741520 -0.706930 9 1 0 0.558574 -1.183070 -1.050267 10 1 0 -1.871973 -1.327434 -1.551357 11 1 0 -3.507493 -0.142783 -0.107352 12 1 0 -2.696612 1.179254 1.826362 13 1 0 -0.285885 1.334026 2.308340 14 1 0 3.191490 -0.135374 2.102224 15 1 0 1.935272 0.929918 2.761768 16 1 0 1.652001 -0.830727 2.676507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394009 0.000000 3 O 2.359192 1.372589 0.000000 4 C 3.538133 2.388223 1.424935 0.000000 5 C 2.414357 1.394342 2.431789 2.927880 0.000000 6 C 2.778427 2.408266 3.685488 4.272544 1.391967 7 C 2.414254 2.790067 4.161153 5.013916 2.417532 8 C 1.388832 2.409046 3.637624 4.710395 2.783303 9 H 1.082882 2.136792 2.552414 3.781212 3.386833 10 H 2.141108 3.388275 4.498844 5.624509 3.867035 11 H 3.396043 3.873057 5.243993 6.072824 3.398682 12 H 3.862230 3.387277 4.567732 4.962763 2.142221 13 H 3.397933 2.154875 2.698827 2.740127 1.082359 14 H 4.243390 3.258712 2.019074 1.088724 3.972977 15 H 4.146662 2.812634 2.096401 1.093953 2.879304 16 H 3.607816 2.614096 2.082077 1.093699 3.026873 6 7 8 9 10 6 C 0.000000 7 C 1.390247 0.000000 8 C 2.402318 1.392555 0.000000 9 H 3.861124 3.403343 2.160437 0.000000 10 H 3.386921 2.150867 1.083758 2.485858 0.000000 11 H 2.150456 1.082990 2.153036 4.301649 2.482635 12 H 1.083819 2.148351 3.387051 4.944876 4.286316 13 H 2.148181 3.395694 3.865631 4.281252 4.949375 14 H 5.321913 5.982602 5.525782 4.238880 6.356753 15 H 4.238074 5.224057 5.178922 4.570736 6.180113 16 H 4.207810 4.897617 4.644276 3.899816 5.526295 11 12 13 14 15 11 H 0.000000 12 H 2.478822 0.000000 13 H 4.288974 2.463303 0.000000 14 H 7.053981 6.039378 3.780708 0.000000 15 H 6.245496 4.731965 2.302702 1.774241 0.000000 16 H 5.902839 4.865511 2.928669 1.784193 1.785324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9712950 1.5574835 1.2256980 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7657764770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.10D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000049 -0.001197 0.000143 Rot= 1.000000 0.000199 -0.000021 0.000172 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874037920 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000134392 0.001926059 -0.001404115 2 6 -0.000227030 -0.001711248 0.002166575 3 8 0.000261367 -0.002536406 -0.001047018 4 6 -0.000145952 0.002304026 0.000248425 5 6 -0.000050276 0.000006636 0.000018732 6 6 0.000017728 0.000001096 0.000018666 7 6 -0.000002440 0.000010330 0.000008327 8 6 0.000001152 -0.000003025 0.000004060 9 1 -0.000003705 0.000001778 -0.000001108 10 1 -0.000015918 0.000004133 0.000006166 11 1 -0.000003100 -0.000003902 0.000001551 12 1 -0.000002965 -0.000003984 0.000000387 13 1 0.000030065 0.000001025 -0.000014034 14 1 -0.000004595 -0.000003236 -0.000008041 15 1 -0.000010411 0.000003852 -0.000000227 16 1 0.000021689 0.000002866 0.000001656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536406 RMS 0.000741180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003302593 RMS 0.000513495 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 27 out of 43 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= -2.36D-06 DEPred=-2.11D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 1.0624D+00 5.8057D-02 Trust test= 1.12D+00 RLast= 1.94D-02 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00428 0.01805 0.01995 0.02169 0.02203 Eigenvalues --- 0.02254 0.02315 0.02468 0.02717 0.02893 Eigenvalues --- 0.09542 0.10259 0.12059 0.12340 0.12995 Eigenvalues --- 0.14333 0.15855 0.15956 0.18829 0.18891 Eigenvalues --- 0.19465 0.21207 0.21686 0.23812 0.27701 Eigenvalues --- 0.31869 0.33653 0.33972 0.34628 0.35381 Eigenvalues --- 0.35525 0.35722 0.35851 0.35982 0.36219 Eigenvalues --- 0.40057 0.42653 0.46228 0.48246 0.48976 Eigenvalues --- 0.550331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.02211279D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14094 -0.14094 Iteration 1 RMS(Cart)= 0.00108591 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 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 2.63430 0.00000 -0.00006 0.00003 -0.00003 2.63426 R2 2.62451 0.00001 0.00003 0.00000 0.00003 2.62454 R3 2.04635 0.00000 0.00000 -0.00001 0.00000 2.04635 R4 2.59382 -0.00001 0.00008 -0.00004 0.00004 2.59386 R5 2.63492 0.00002 0.00000 0.00003 0.00003 2.63496 R6 2.69274 0.00000 0.00004 -0.00007 -0.00003 2.69271 R7 2.05739 -0.00001 -0.00001 -0.00002 -0.00003 2.05736 R8 2.06727 0.00001 0.00000 0.00001 0.00001 2.06728 R9 2.06679 -0.00001 -0.00002 0.00001 -0.00001 2.06679 R10 2.63044 -0.00001 -0.00003 -0.00002 -0.00005 2.63039 R11 2.04536 0.00000 0.00000 -0.00002 -0.00002 2.04535 R12 2.62719 0.00000 0.00004 -0.00002 0.00002 2.62720 R13 2.04812 0.00000 -0.00001 0.00000 -0.00001 2.04811 R14 2.63155 0.00000 -0.00002 0.00001 0.00000 2.63154 R15 2.04656 0.00000 0.00001 0.00000 0.00001 2.04656 R16 2.04801 0.00000 0.00000 0.00000 0.00000 2.04800 A1 2.09301 -0.00001 -0.00007 -0.00001 -0.00009 2.09292 A2 2.07176 0.00000 0.00003 -0.00001 0.00003 2.07179 A3 2.11839 0.00001 0.00004 0.00002 0.00006 2.11845 A4 2.04238 -0.00001 0.00004 -0.00008 -0.00005 2.04234 A5 2.09378 0.00000 0.00010 -0.00003 0.00008 2.09386 A6 2.14697 -0.00001 -0.00015 0.00011 -0.00003 2.14694 A7 2.04585 -0.00002 -0.00018 0.00010 -0.00007 2.04578 A8 1.85195 0.00000 0.00006 -0.00009 -0.00003 1.85192 A9 1.95471 -0.00001 -0.00005 0.00009 0.00004 1.95476 A10 1.93437 0.00002 0.00008 0.00001 0.00009 1.93446 A11 1.89813 0.00001 0.00003 0.00001 0.00003 1.89817 A12 1.91421 -0.00001 -0.00007 -0.00001 -0.00008 1.91413 A13 1.90923 -0.00001 -0.00006 -0.00001 -0.00006 1.90916 A14 2.08760 0.00001 -0.00003 0.00003 0.00000 2.08760 A15 2.10153 -0.00003 -0.00007 -0.00012 -0.00020 2.10133 A16 2.09401 0.00002 0.00010 0.00009 0.00020 2.09421 A17 2.10605 -0.00001 -0.00004 -0.00001 -0.00005 2.10600 A18 2.08228 0.00001 0.00003 0.00006 0.00009 2.08237 A19 2.09485 -0.00001 0.00001 -0.00005 -0.00004 2.09481 A20 2.08344 0.00001 0.00005 0.00000 0.00004 2.08348 A21 2.09946 0.00000 0.00000 0.00003 0.00003 2.09949 A22 2.10029 -0.00001 -0.00005 -0.00003 -0.00007 2.10021 A23 2.10233 0.00001 0.00000 0.00002 0.00002 2.10236 A24 2.08514 0.00001 0.00002 0.00005 0.00007 2.08521 A25 2.09566 -0.00001 -0.00002 -0.00007 -0.00009 2.09556 D1 -3.11050 0.00051 0.00032 -0.00022 0.00009 -3.11040 D2 0.02077 -0.00048 -0.00018 0.00005 -0.00013 0.02064 D3 0.02299 0.00058 0.00027 -0.00017 0.00010 0.02309 D4 -3.12893 -0.00041 -0.00023 0.00011 -0.00012 -3.12905 D5 -0.01608 0.00019 0.00007 -0.00002 0.00006 -0.01603 D6 3.13693 0.00013 -0.00002 0.00003 0.00001 3.13694 D7 3.13384 0.00011 0.00012 -0.00008 0.00005 3.13389 D8 0.00367 0.00006 0.00003 -0.00003 0.00000 0.00366 D9 -2.39379 -0.00330 0.00000 0.00000 0.00000 -2.39379 D10 0.75847 -0.00228 0.00051 -0.00029 0.00023 0.75870 D11 -0.01297 0.00048 0.00018 -0.00004 0.00015 -0.01282 D12 3.13874 0.00043 0.00032 0.00004 0.00036 3.13910 D13 3.11766 -0.00057 -0.00035 0.00025 -0.00009 3.11757 D14 -0.01381 -0.00062 -0.00021 0.00033 0.00012 -0.01369 D15 2.91835 0.00001 0.00144 0.00120 0.00264 2.92099 D16 -1.29611 0.00001 0.00149 0.00120 0.00269 -1.29342 D17 0.84135 0.00001 0.00144 0.00126 0.00270 0.84406 D18 0.00042 -0.00020 -0.00008 -0.00002 -0.00009 0.00033 D19 -3.13688 -0.00013 0.00003 -0.00003 0.00000 -3.13688 D20 3.13194 -0.00014 -0.00021 -0.00010 -0.00030 3.13163 D21 -0.00536 -0.00007 -0.00010 -0.00011 -0.00021 -0.00558 D22 0.00431 -0.00009 -0.00004 0.00005 0.00002 0.00432 D23 -3.14022 0.00003 0.00008 -0.00004 0.00004 -3.14018 D24 3.14158 -0.00016 -0.00014 0.00007 -0.00007 3.14150 D25 -0.00295 -0.00004 -0.00003 -0.00002 -0.00006 -0.00300 D26 0.00355 0.00010 0.00004 -0.00004 0.00000 0.00355 D27 3.13365 0.00016 0.00013 -0.00008 0.00005 3.13371 D28 -3.13511 -0.00003 -0.00008 0.00006 -0.00002 -3.13513 D29 -0.00501 0.00003 0.00002 0.00002 0.00003 -0.00497 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004573 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-7.103765D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168423 -0.668922 -0.434062 2 6 0 0.284563 0.086592 0.646315 3 8 0 1.642232 0.147730 0.838831 4 6 0 2.116958 0.023458 2.176588 5 6 0 -0.629420 0.747820 1.465860 6 6 0 -1.990643 0.660331 1.188516 7 6 0 -2.447090 -0.079552 0.103600 8 6 0 -1.528291 -0.741578 -0.706791 9 1 0 0.558472 -1.183495 -1.050071 10 1 0 -1.872246 -1.327505 -1.551131 11 1 0 -3.507469 -0.142455 -0.107388 12 1 0 -2.696499 1.179832 1.826121 13 1 0 -0.285481 1.334437 2.307923 14 1 0 3.191812 -0.132954 2.102356 15 1 0 1.932857 0.928747 2.762510 16 1 0 1.653961 -0.832484 2.675756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393991 0.000000 3 O 2.359163 1.372613 0.000000 4 C 3.538057 2.388178 1.424921 0.000000 5 C 2.414411 1.394360 2.431805 2.927870 0.000000 6 C 2.778517 2.408261 3.685488 4.272503 1.391943 7 C 2.414283 2.789995 4.161103 5.013823 2.417483 8 C 1.388848 2.408983 3.637586 4.710306 2.783287 9 H 1.082880 2.136790 2.552381 3.781130 3.386883 10 H 2.141165 3.388254 4.498866 5.624477 3.867018 11 H 3.396043 3.872988 5.243945 6.072747 3.398657 12 H 3.862316 3.387306 4.567774 4.962801 2.142251 13 H 3.397886 2.154764 2.698626 2.740005 1.082350 14 H 4.244038 3.258889 2.019029 1.088709 3.972745 15 H 4.145599 2.811473 2.096423 1.093959 2.877376 16 H 3.608157 2.615068 2.082125 1.093696 3.029031 6 7 8 9 10 6 C 0.000000 7 C 1.390256 0.000000 8 C 2.402354 1.392553 0.000000 9 H 3.861212 3.403388 2.160489 0.000000 10 H 3.386912 2.150806 1.083756 2.485999 0.000000 11 H 2.150487 1.082994 2.152993 4.301662 2.482477 12 H 1.083814 2.148332 3.387059 4.944960 4.286253 13 H 2.148271 3.395726 3.865606 4.281163 4.949349 14 H 5.321865 5.982900 5.526400 4.239801 6.357642 15 H 4.235960 5.222107 5.177410 4.570150 6.178752 16 H 4.209931 4.899133 4.645063 3.899370 5.526821 11 12 13 14 15 11 H 0.000000 12 H 2.478825 0.000000 13 H 4.289072 2.463542 0.000000 14 H 7.054320 6.039199 3.779823 0.000000 15 H 6.243471 4.729778 2.300491 1.774255 0.000000 16 H 5.904438 4.868038 2.931259 1.784129 1.785285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9711571 1.5575226 1.2257184 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7666104369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.10D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000002 -0.000234 0.000029 Rot= 1.000000 0.000043 0.000002 0.000049 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) = -346.874037997 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000106269 0.001920896 -0.001393238 2 6 -0.000218197 -0.001703335 0.002157522 3 8 0.000254734 -0.002525943 -0.001029779 4 6 -0.000136657 0.002313857 0.000256314 5 6 -0.000015999 -0.000000777 0.000001597 6 6 0.000009476 0.000001408 0.000006688 7 6 -0.000003129 0.000001802 0.000005861 8 6 0.000000354 -0.000000891 0.000002026 9 1 -0.000005785 0.000000460 -0.000001699 10 1 -0.000008427 0.000001233 0.000002905 11 1 -0.000002131 -0.000001090 0.000006872 12 1 0.000000091 -0.000000305 0.000005481 13 1 0.000006401 -0.000000247 -0.000001227 14 1 0.000003341 -0.000001521 -0.000009466 15 1 0.000004755 -0.000001795 -0.000004379 16 1 0.000004903 -0.000003754 -0.000005478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525943 RMS 0.000738679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003291975 RMS 0.000511776 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 27 out of 43 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= -7.71D-08 DEPred=-7.10D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.70D-03 DXMaxT set to 6.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00383 0.01802 0.01982 0.02157 0.02202 Eigenvalues --- 0.02253 0.02314 0.02419 0.02711 0.02885 Eigenvalues --- 0.09553 0.10248 0.12057 0.12342 0.12971 Eigenvalues --- 0.14041 0.15841 0.15956 0.18783 0.18971 Eigenvalues --- 0.19480 0.21512 0.21691 0.23819 0.28302 Eigenvalues --- 0.31889 0.33719 0.33970 0.34697 0.35409 Eigenvalues --- 0.35526 0.35721 0.35851 0.35966 0.36230 Eigenvalues --- 0.40017 0.42660 0.46208 0.48267 0.48917 Eigenvalues --- 0.557241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.80948574D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25977 -0.29331 0.03354 Iteration 1 RMS(Cart)= 0.00015505 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63426 0.00001 0.00001 0.00001 0.00001 2.63427 R2 2.62454 0.00000 0.00000 -0.00001 -0.00001 2.62454 R3 2.04635 0.00000 0.00000 0.00000 0.00000 2.04634 R4 2.59386 0.00000 -0.00001 -0.00001 -0.00001 2.59385 R5 2.63496 0.00001 0.00001 0.00000 0.00001 2.63497 R6 2.69271 0.00000 -0.00002 0.00000 -0.00002 2.69269 R7 2.05736 0.00000 -0.00001 0.00001 0.00000 2.05736 R8 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R9 2.06679 0.00000 0.00000 0.00001 0.00001 2.06679 R10 2.63039 0.00000 -0.00001 -0.00001 -0.00002 2.63037 R11 2.04535 0.00000 -0.00001 0.00001 0.00000 2.04535 R12 2.62720 0.00000 0.00000 0.00001 0.00000 2.62721 R13 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R14 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R15 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R16 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A1 2.09292 0.00001 -0.00001 0.00001 0.00000 2.09292 A2 2.07179 0.00000 0.00000 0.00000 0.00000 2.07179 A3 2.11845 -0.00001 0.00001 -0.00001 0.00000 2.11845 A4 2.04234 -0.00001 -0.00002 -0.00001 -0.00003 2.04231 A5 2.09386 -0.00001 0.00000 -0.00001 -0.00001 2.09385 A6 2.14694 0.00001 0.00003 0.00001 0.00004 2.14697 A7 2.04578 0.00002 0.00002 0.00003 0.00006 2.04584 A8 1.85192 0.00000 -0.00002 0.00000 -0.00002 1.85190 A9 1.95476 0.00000 0.00002 0.00001 0.00003 1.95479 A10 1.93446 0.00000 0.00000 -0.00001 -0.00001 1.93445 A11 1.89817 0.00000 0.00000 0.00000 0.00001 1.89817 A12 1.91413 0.00000 0.00000 -0.00001 -0.00001 1.91412 A13 1.90916 0.00000 0.00000 0.00001 0.00001 1.90917 A14 2.08760 0.00001 0.00001 0.00000 0.00001 2.08760 A15 2.10133 -0.00001 -0.00003 0.00000 -0.00003 2.10130 A16 2.09421 0.00000 0.00003 0.00000 0.00003 2.09423 A17 2.10600 0.00000 0.00000 0.00000 0.00000 2.10599 A18 2.08237 0.00000 0.00002 0.00000 0.00002 2.08239 A19 2.09481 0.00000 -0.00001 0.00000 -0.00002 2.09480 A20 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A21 2.09949 0.00000 0.00001 0.00000 0.00001 2.09950 A22 2.10021 0.00000 -0.00001 -0.00001 -0.00002 2.10020 A23 2.10236 0.00000 0.00001 -0.00001 0.00000 2.10236 A24 2.08521 0.00000 0.00001 0.00001 0.00002 2.08523 A25 2.09556 0.00000 -0.00002 0.00000 -0.00002 2.09554 D1 -3.11040 0.00051 -0.00005 0.00003 -0.00002 -3.11043 D2 0.02064 -0.00047 0.00001 -0.00003 -0.00002 0.02063 D3 0.02309 0.00058 -0.00004 0.00003 0.00000 0.02309 D4 -3.12905 -0.00040 0.00002 -0.00002 0.00000 -3.12904 D5 -0.01603 0.00018 0.00000 0.00001 0.00000 -0.01602 D6 3.13694 0.00013 0.00001 -0.00001 0.00000 3.13694 D7 3.13389 0.00011 -0.00002 0.00000 -0.00002 3.13387 D8 0.00366 0.00006 -0.00001 -0.00001 -0.00002 0.00365 D9 -2.39379 -0.00329 0.00000 0.00000 0.00000 -2.39379 D10 0.75870 -0.00228 -0.00006 0.00005 -0.00001 0.75869 D11 -0.01282 0.00048 -0.00001 0.00002 0.00001 -0.01281 D12 3.13910 0.00042 0.00002 0.00003 0.00005 3.13915 D13 3.11757 -0.00057 0.00006 -0.00004 0.00002 3.11759 D14 -0.01369 -0.00062 0.00008 -0.00003 0.00005 -0.01364 D15 2.92099 0.00000 0.00034 0.00005 0.00039 2.92139 D16 -1.29342 0.00000 0.00035 0.00006 0.00040 -1.29302 D17 0.84406 0.00000 0.00036 0.00007 0.00043 0.84448 D18 0.00033 -0.00019 -0.00001 0.00001 0.00000 0.00033 D19 -3.13688 -0.00013 -0.00001 0.00001 0.00000 -3.13688 D20 3.13163 -0.00014 -0.00003 0.00000 -0.00003 3.13160 D21 -0.00558 -0.00007 -0.00003 0.00000 -0.00003 -0.00561 D22 0.00432 -0.00009 0.00001 -0.00003 -0.00002 0.00431 D23 -3.14018 0.00003 -0.00001 -0.00001 -0.00002 -3.14021 D24 3.14150 -0.00016 0.00002 -0.00003 -0.00001 3.14149 D25 -0.00300 -0.00003 -0.00001 -0.00001 -0.00002 -0.00302 D26 0.00355 0.00010 -0.00001 0.00002 0.00001 0.00356 D27 3.13371 0.00016 -0.00002 0.00003 0.00002 3.13372 D28 -3.13513 -0.00003 0.00001 0.00001 0.00002 -3.13511 D29 -0.00497 0.00003 0.00000 0.00002 0.00002 -0.00495 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.378217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3888 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3726 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3944 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4249 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,15) 1.094 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0937 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3919 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0823 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3903 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3926 -DE/DX = 0.0 ! ! R15 R(7,11) 1.083 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.9154 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.7046 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3783 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.0173 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.9694 -DE/DX = 0.0 ! ! A6 A(3,2,5) 123.0104 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.2145 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1073 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.9993 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.8365 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.757 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.6716 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.3871 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6106 -DE/DX = 0.0 ! ! A15 A(2,5,13) 120.3975 -DE/DX = 0.0 ! ! A16 A(6,5,13) 119.9893 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.6646 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.3111 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0238 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.3746 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.2918 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3333 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.4562 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.4737 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0669 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.213 -DE/DX = 0.0005 ! ! D2 D(8,1,2,5) 1.1829 -DE/DX = -0.0005 ! ! D3 D(9,1,2,3) 1.323 -DE/DX = 0.0006 ! ! D4 D(9,1,2,5) -179.2812 -DE/DX = -0.0004 ! ! D5 D(2,1,8,7) -0.9182 -DE/DX = 0.0002 ! ! D6 D(2,1,8,10) 179.7332 -DE/DX = 0.0001 ! ! D7 D(9,1,8,7) 179.5586 -DE/DX = 0.0001 ! ! D8 D(9,1,8,10) 0.2099 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -137.154 -DE/DX = -0.0033 ! ! D10 D(5,2,3,4) 43.4701 -DE/DX = -0.0023 ! ! D11 D(1,2,5,6) -0.7348 -DE/DX = 0.0005 ! ! D12 D(1,2,5,13) 179.8573 -DE/DX = 0.0004 ! ! D13 D(3,2,5,6) 178.6234 -DE/DX = -0.0006 ! ! D14 D(3,2,5,13) -0.7846 -DE/DX = -0.0006 ! ! D15 D(2,3,4,14) 167.3607 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -74.1076 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 48.3608 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.019 -DE/DX = -0.0002 ! ! D19 D(2,5,6,12) -179.7298 -DE/DX = -0.0001 ! ! D20 D(13,5,6,7) 179.4294 -DE/DX = -0.0001 ! ! D21 D(13,5,6,12) -0.3195 -DE/DX = -0.0001 ! ! D22 D(5,6,7,8) 0.2477 -DE/DX = -0.0001 ! ! D23 D(5,6,7,11) -179.9192 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.9947 -DE/DX = -0.0002 ! ! D25 D(12,6,7,11) -0.1722 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.2034 -DE/DX = 0.0001 ! ! D27 D(6,7,8,10) 179.5481 -DE/DX = 0.0002 ! ! D28 D(11,7,8,1) -179.6297 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.2849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03811745 RMS(Int)= 0.01146207 Iteration 2 RMS(Cart)= 0.00108383 RMS(Int)= 0.01143297 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.01143297 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01143297 Iteration 1 RMS(Cart)= 0.01568736 RMS(Int)= 0.00467644 Iteration 2 RMS(Cart)= 0.00643441 RMS(Int)= 0.00521049 Iteration 3 RMS(Cart)= 0.00263309 RMS(Int)= 0.00568807 Iteration 4 RMS(Cart)= 0.00107682 RMS(Int)= 0.00591534 Iteration 5 RMS(Cart)= 0.00044028 RMS(Int)= 0.00601286 Iteration 6 RMS(Cart)= 0.00018000 RMS(Int)= 0.00605345 Iteration 7 RMS(Cart)= 0.00007359 RMS(Int)= 0.00607016 Iteration 8 RMS(Cart)= 0.00003008 RMS(Int)= 0.00607701 Iteration 9 RMS(Cart)= 0.00001230 RMS(Int)= 0.00607982 Iteration 10 RMS(Cart)= 0.00000503 RMS(Int)= 0.00608096 Iteration 11 RMS(Cart)= 0.00000206 RMS(Int)= 0.00608143 Iteration 12 RMS(Cart)= 0.00000084 RMS(Int)= 0.00608162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155191 -0.650741 -0.411608 2 6 0 0.284780 0.156319 0.636582 3 8 0 1.640155 0.229416 0.840741 4 6 0 2.114348 -0.017212 2.162012 5 6 0 -0.642091 0.811251 1.446739 6 6 0 -2.001777 0.686457 1.176143 7 6 0 -2.444685 -0.092885 0.113458 8 6 0 -1.513838 -0.760885 -0.678030 9 1 0 0.580839 -1.173020 -1.010058 10 1 0 -1.847348 -1.382576 -1.500789 11 1 0 -3.504042 -0.185899 -0.091606 12 1 0 -2.717364 1.205577 1.803137 13 1 0 -0.309215 1.423702 2.274778 14 1 0 3.192845 -0.140023 2.077534 15 1 0 1.907144 0.820458 2.835068 16 1 0 1.670734 -0.929941 2.570833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394138 0.000000 3 O 2.359305 1.372613 0.000000 4 C 3.489368 2.388383 1.425287 0.000000 5 C 2.414114 1.394410 2.431957 2.965792 0.000000 6 C 2.778297 2.408426 3.685790 4.290638 1.391956 7 C 2.414265 2.790293 4.161578 4.998708 2.417529 8 C 1.388897 2.409252 3.637998 4.667186 2.783199 9 H 1.082894 2.136871 2.552339 3.708042 3.386553 10 H 2.141329 3.388587 4.499328 5.565552 3.866968 11 H 3.396069 3.873312 5.244475 6.055870 3.398761 12 H 3.862090 3.387427 4.568049 4.996944 2.142259 13 H 3.397603 2.154711 2.698672 2.821810 1.082382 14 H 4.203095 3.258988 2.019155 1.088749 4.001194 15 H 4.118077 2.811848 2.097131 1.094362 2.902781 16 H 3.508121 2.615752 2.082850 1.094076 3.105559 6 7 8 9 10 6 C 0.000000 7 C 1.390266 0.000000 8 C 2.402258 1.392535 0.000000 9 H 3.860964 3.403348 2.160502 0.000000 10 H 3.386844 2.150792 1.083817 2.486126 0.000000 11 H 2.150580 1.083024 2.153001 4.301653 2.482432 12 H 1.083823 2.148342 3.386981 4.944688 4.286186 13 H 2.148324 3.395816 3.865568 4.280808 4.949339 14 H 5.336635 5.970055 5.489214 4.174073 6.304909 15 H 4.248488 5.213422 5.152244 4.529684 6.144039 16 H 4.247969 4.865802 4.552493 3.750966 5.399989 11 12 13 14 15 11 H 0.000000 12 H 2.478935 0.000000 13 H 4.289231 2.463576 0.000000 14 H 7.039571 6.067661 3.840386 0.000000 15 H 6.233707 4.753869 2.364334 1.774657 0.000000 16 H 5.866898 4.940162 3.089900 1.784415 1.785946 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9310708 1.5568905 1.2344160 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7635787487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.11D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000549 0.034228 0.001097 Rot= 0.999997 0.001215 -0.000319 -0.002164 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873134573 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000140598 0.003306144 -0.002035885 2 6 -0.001578136 -0.006893899 0.004819567 3 8 0.001801684 -0.000001466 -0.002059167 4 6 -0.000618382 0.002329247 0.000774261 5 6 0.000403198 0.001201691 -0.001083059 6 6 0.000076152 0.000307930 0.000186871 7 6 0.000320351 -0.000348113 -0.000055271 8 6 -0.000495500 0.000025083 -0.000401240 9 1 -0.000004037 0.000035791 0.000015013 10 1 -0.000055859 0.000001940 0.000026473 11 1 0.000011260 0.000044123 -0.000020204 12 1 -0.000014274 -0.000014556 0.000004016 13 1 0.000383036 0.000177141 0.000043609 14 1 0.000053288 -0.000018356 0.000064608 15 1 -0.000208265 -0.000250081 -0.000107203 16 1 0.000066081 0.000097380 -0.000172389 ------------------------------------------------------------------- Cartesian Forces: Max 0.006893899 RMS 0.001487021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003802262 RMS 0.000786919 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 28 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00383 0.01802 0.01982 0.02157 0.02202 Eigenvalues --- 0.02253 0.02313 0.02421 0.02711 0.02885 Eigenvalues --- 0.09553 0.10248 0.12056 0.12341 0.12969 Eigenvalues --- 0.14039 0.15842 0.15955 0.18782 0.18975 Eigenvalues --- 0.19473 0.21496 0.21687 0.23822 0.28299 Eigenvalues --- 0.31887 0.33715 0.33970 0.34697 0.35409 Eigenvalues --- 0.35526 0.35721 0.35851 0.35966 0.36229 Eigenvalues --- 0.40016 0.42659 0.46202 0.48265 0.48917 Eigenvalues --- 0.557091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.45188883D-04 EMin= 3.82602717D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03641302 RMS(Int)= 0.00139953 Iteration 2 RMS(Cart)= 0.00148539 RMS(Int)= 0.00012404 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00012403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012403 Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000254 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 -0.00006 0.00000 -0.00232 -0.00227 2.63227 R2 2.62463 0.00033 0.00000 0.00196 0.00196 2.62659 R3 2.04637 -0.00003 0.00000 -0.00006 -0.00006 2.04631 R4 2.59386 0.00096 0.00000 0.00504 0.00504 2.59890 R5 2.63505 -0.00055 0.00000 -0.00012 -0.00007 2.63499 R6 2.69340 -0.00008 0.00000 0.00078 0.00078 2.69418 R7 2.05744 0.00005 0.00000 0.00005 0.00005 2.05749 R8 2.06805 -0.00021 0.00000 -0.00124 -0.00124 2.06681 R9 2.06750 -0.00017 0.00000 -0.00023 -0.00023 2.06728 R10 2.63042 -0.00013 0.00000 -0.00184 -0.00184 2.62857 R11 2.04541 0.00025 0.00000 0.00044 0.00044 2.04584 R12 2.62722 0.00027 0.00000 0.00165 0.00160 2.62883 R13 2.04813 0.00000 0.00000 0.00002 0.00002 2.04815 R14 2.63151 -0.00014 0.00000 -0.00136 -0.00140 2.63011 R15 2.04662 -0.00001 0.00000 0.00005 0.00005 2.04667 R16 2.04812 0.00000 0.00000 -0.00007 -0.00007 2.04805 A1 2.09306 0.00000 0.00000 -0.00052 -0.00044 2.09262 A2 2.07169 -0.00002 0.00000 0.00071 0.00067 2.07236 A3 2.11838 0.00002 0.00000 -0.00017 -0.00021 2.11817 A4 2.04236 0.00185 0.00000 0.00751 0.00693 2.04929 A5 2.09319 0.00021 0.00000 0.00170 0.00132 2.09451 A6 2.14710 -0.00198 0.00000 -0.00740 -0.00797 2.13913 A7 2.04563 -0.00191 0.00000 -0.00790 -0.00790 2.03773 A8 1.85163 0.00022 0.00000 0.00040 0.00040 1.85203 A9 1.95486 -0.00006 0.00000 0.00187 0.00187 1.95673 A10 1.93462 -0.00023 0.00000 -0.00166 -0.00166 1.93296 A11 1.89823 0.00013 0.00000 0.00076 0.00076 1.89899 A12 1.91404 -0.00001 0.00000 -0.00103 -0.00103 1.91301 A13 1.90920 -0.00003 0.00000 -0.00033 -0.00033 1.90887 A14 2.08776 0.00006 0.00000 0.00057 0.00064 2.08840 A15 2.10113 -0.00035 0.00000 -0.00380 -0.00384 2.09728 A16 2.09423 0.00029 0.00000 0.00324 0.00320 2.09743 A17 2.10603 -0.00013 0.00000 -0.00152 -0.00154 2.10449 A18 2.08235 0.00008 0.00000 0.00201 0.00201 2.08437 A19 2.09480 0.00005 0.00000 -0.00049 -0.00049 2.09431 A20 2.08335 0.00018 0.00000 0.00159 0.00152 2.08487 A21 2.09959 -0.00009 0.00000 -0.00061 -0.00059 2.09899 A22 2.10021 -0.00008 0.00000 -0.00091 -0.00089 2.09932 A23 2.10230 -0.00028 0.00000 -0.00089 -0.00091 2.10139 A24 2.08532 0.00019 0.00000 0.00124 0.00124 2.08657 A25 2.09548 0.00009 0.00000 -0.00029 -0.00029 2.09519 D1 -3.13355 0.00125 0.00000 0.03052 0.03077 -3.10277 D2 0.04214 -0.00111 0.00000 -0.02695 -0.02698 0.01516 D3 -0.00320 0.00138 0.00000 0.03288 0.03309 0.02989 D4 -3.11069 -0.00098 0.00000 -0.02459 -0.02466 -3.13536 D5 -0.02442 0.00039 0.00000 0.00987 0.00991 -0.01451 D6 3.13111 0.00030 0.00000 0.00531 0.00530 3.13641 D7 3.12872 0.00025 0.00000 0.00744 0.00752 3.13625 D8 0.00107 0.00016 0.00000 0.00287 0.00292 0.00399 D9 -2.24420 -0.00380 0.00000 0.00000 0.00000 -2.24420 D10 0.86215 -0.00131 0.00000 0.05960 0.05955 0.92171 D11 -0.03448 0.00114 0.00000 0.02771 0.02772 -0.00676 D12 3.12009 0.00109 0.00000 0.02771 0.02767 -3.13542 D13 -3.13984 -0.00145 0.00000 -0.03366 -0.03343 3.10991 D14 0.01473 -0.00150 0.00000 -0.03366 -0.03347 -0.01875 D15 2.92133 0.00011 0.00000 0.05721 0.05721 2.97854 D16 -1.29313 0.00037 0.00000 0.05940 0.05940 -1.23372 D17 0.84459 0.00012 0.00000 0.05910 0.05910 0.90369 D18 0.00913 -0.00045 0.00000 -0.01155 -0.01150 -0.00237 D19 -3.13111 -0.00028 0.00000 -0.00604 -0.00603 -3.13715 D20 3.13780 -0.00041 0.00000 -0.01161 -0.01151 3.12628 D21 -0.00245 -0.00024 0.00000 -0.00609 -0.00604 -0.00849 D22 0.00858 -0.00028 0.00000 -0.00549 -0.00551 0.00307 D23 3.14146 0.00010 0.00000 0.00285 0.00282 -3.13890 D24 -3.13437 -0.00044 0.00000 -0.01104 -0.01101 3.13781 D25 -0.00148 -0.00006 0.00000 -0.00270 -0.00268 -0.00416 D26 -0.00092 0.00031 0.00000 0.00635 0.00632 0.00540 D27 3.12665 0.00040 0.00000 0.01095 0.01096 3.13761 D28 -3.13381 -0.00007 0.00000 -0.00200 -0.00201 -3.13582 D29 -0.00623 0.00002 0.00000 0.00260 0.00263 -0.00361 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.147556 0.001800 NO RMS Displacement 0.036563 0.001200 NO Predicted change in Energy=-1.765813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159664 -0.662937 -0.402126 2 6 0 0.280357 0.134645 0.651684 3 8 0 1.638203 0.236110 0.844940 4 6 0 2.120152 -0.022426 2.161565 5 6 0 -0.643415 0.814730 1.444406 6 6 0 -2.002364 0.698068 1.171507 7 6 0 -2.446764 -0.088431 0.113618 8 6 0 -1.519123 -0.765100 -0.672948 9 1 0 0.575165 -1.186506 -1.000870 10 1 0 -1.854952 -1.383427 -1.497249 11 1 0 -3.505943 -0.173662 -0.095839 12 1 0 -2.716899 1.231629 1.787503 13 1 0 -0.303994 1.439857 2.260533 14 1 0 3.205425 -0.061940 2.083756 15 1 0 1.845652 0.770136 2.863483 16 1 0 1.743458 -0.980747 2.530970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392935 0.000000 3 O 2.365541 1.375278 0.000000 4 C 3.490032 2.385217 1.425699 0.000000 5 C 2.413958 1.394374 2.428980 2.975306 0.000000 6 C 2.779244 2.408003 3.684261 4.300519 1.390981 7 C 2.413892 2.788631 4.162585 5.005513 2.416354 8 C 1.389932 2.408800 3.643503 4.672296 2.783149 9 H 1.082863 2.136185 2.561426 3.707164 3.386629 10 H 2.142990 3.388510 4.506760 5.571418 3.866918 11 H 3.395701 3.871681 5.245495 6.063967 3.397550 12 H 3.863070 3.387772 4.565785 5.010951 2.142628 13 H 3.395927 2.152543 2.687943 2.832764 1.082614 14 H 4.226657 3.262745 2.019823 1.088777 3.998861 15 H 4.091356 2.783174 2.098270 1.093707 2.865523 16 H 3.510829 2.629920 2.081950 1.093955 3.178289 6 7 8 9 10 6 C 0.000000 7 C 1.391115 0.000000 8 C 2.403414 1.391792 0.000000 9 H 3.861929 3.402926 2.161286 0.000000 10 H 3.387715 2.149919 1.083781 2.488099 0.000000 11 H 2.151006 1.083050 2.151815 4.301207 2.480575 12 H 1.083835 2.148819 3.387538 4.945714 4.286149 13 H 2.149579 3.396523 3.865706 4.278721 4.949478 14 H 5.341431 5.985766 5.514998 4.206880 6.338560 15 H 4.204190 5.169500 5.117129 4.513958 6.111325 16 H 4.324089 4.919123 4.577775 3.725740 5.416387 11 12 13 14 15 11 H 0.000000 12 H 2.478793 0.000000 13 H 4.290502 2.467635 0.000000 14 H 7.057307 6.069185 3.821344 0.000000 15 H 6.187723 4.710370 2.330892 1.774629 0.000000 16 H 5.925177 5.034097 3.181905 1.783692 1.785106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9411600 1.5531446 1.2326649 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6580232318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.002322 -0.007512 0.004941 Rot= 0.999998 0.001559 0.000103 0.000946 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873323397 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000009031 0.001440908 -0.001090334 2 6 -0.000368080 -0.001529116 0.001726049 3 8 0.000262137 -0.001546958 -0.001091549 4 6 -0.000082853 0.001529984 0.000327267 5 6 0.000490114 0.000032520 0.000045897 6 6 -0.000237377 -0.000065207 -0.000058662 7 6 0.000013452 0.000004375 0.000011511 8 6 -0.000022266 -0.000020192 0.000005613 9 1 0.000013953 0.000000855 -0.000035778 10 1 0.000066915 0.000002085 0.000003524 11 1 -0.000013379 0.000037119 0.000030910 12 1 0.000056643 0.000014214 0.000015375 13 1 -0.000005228 0.000063943 0.000045287 14 1 0.000015365 0.000005861 0.000041136 15 1 -0.000202481 0.000038139 -0.000013383 16 1 0.000022116 -0.000008532 0.000037138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726049 RMS 0.000562725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002425345 RMS 0.000393468 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 28 out of 43 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= -1.89D-04 DEPred=-1.77D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.0624D+00 4.4625D-01 Trust test= 1.07D+00 RLast= 1.49D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.01800 0.01982 0.02167 0.02203 Eigenvalues --- 0.02250 0.02321 0.02454 0.02713 0.02897 Eigenvalues --- 0.09552 0.10246 0.12051 0.12341 0.12973 Eigenvalues --- 0.14076 0.15845 0.15957 0.18771 0.19012 Eigenvalues --- 0.19467 0.21500 0.21706 0.23771 0.28037 Eigenvalues --- 0.31891 0.33245 0.33971 0.34689 0.35411 Eigenvalues --- 0.35530 0.35717 0.35852 0.35903 0.36220 Eigenvalues --- 0.40015 0.42668 0.46200 0.48277 0.48869 Eigenvalues --- 0.555911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.61510509D-06 EMin= 3.52734415D-03 Quartic linear search produced a step of 0.11579. Iteration 1 RMS(Cart)= 0.01274088 RMS(Int)= 0.00018085 Iteration 2 RMS(Cart)= 0.00018622 RMS(Int)= 0.00001541 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001541 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 -0.00002 -0.00026 -0.00001 -0.00026 2.63200 R2 2.62659 -0.00002 0.00023 -0.00014 0.00009 2.62668 R3 2.04631 0.00003 -0.00001 0.00007 0.00006 2.04638 R4 2.59890 -0.00009 0.00058 0.00007 0.00066 2.59956 R5 2.63499 -0.00018 -0.00001 -0.00018 -0.00019 2.63480 R6 2.69418 0.00001 0.00009 -0.00016 -0.00007 2.69411 R7 2.05749 0.00001 0.00001 -0.00008 -0.00007 2.05742 R8 2.06681 0.00007 -0.00014 0.00012 -0.00002 2.06679 R9 2.06728 0.00001 -0.00003 0.00027 0.00025 2.06752 R10 2.62857 0.00015 -0.00021 0.00033 0.00012 2.62869 R11 2.04584 0.00007 0.00005 0.00001 0.00006 2.04591 R12 2.62883 -0.00001 0.00019 -0.00009 0.00009 2.62892 R13 2.04815 -0.00002 0.00000 -0.00004 -0.00004 2.04812 R14 2.63011 0.00007 -0.00016 0.00018 0.00002 2.63012 R15 2.04667 0.00000 0.00001 0.00003 0.00004 2.04670 R16 2.04805 -0.00002 -0.00001 -0.00004 -0.00005 2.04800 A1 2.09262 -0.00004 -0.00005 -0.00017 -0.00022 2.09241 A2 2.07236 0.00003 0.00008 0.00015 0.00022 2.07258 A3 2.11817 0.00001 -0.00002 0.00002 0.00000 2.11816 A4 2.04929 0.00035 0.00080 0.00021 0.00094 2.05024 A5 2.09451 0.00013 0.00015 0.00036 0.00046 2.09497 A6 2.13913 -0.00049 -0.00092 -0.00053 -0.00152 2.13761 A7 2.03773 -0.00049 -0.00091 -0.00074 -0.00165 2.03608 A8 1.85203 0.00014 0.00005 0.00029 0.00034 1.85237 A9 1.95673 -0.00023 0.00022 -0.00047 -0.00025 1.95648 A10 1.93296 0.00007 -0.00019 0.00013 -0.00006 1.93290 A11 1.89899 0.00009 0.00009 0.00060 0.00069 1.89968 A12 1.91301 -0.00001 -0.00012 -0.00001 -0.00013 1.91288 A13 1.90887 -0.00004 -0.00004 -0.00051 -0.00055 1.90833 A14 2.08840 -0.00006 0.00007 -0.00030 -0.00022 2.08818 A15 2.09728 0.00006 -0.00045 0.00064 0.00019 2.09747 A16 2.09743 0.00000 0.00037 -0.00035 0.00001 2.09745 A17 2.10449 -0.00001 -0.00018 0.00010 -0.00008 2.10440 A18 2.08437 -0.00005 0.00023 -0.00035 -0.00011 2.08425 A19 2.09431 0.00006 -0.00006 0.00025 0.00019 2.09450 A20 2.08487 -0.00001 0.00018 -0.00006 0.00011 2.08498 A21 2.09899 -0.00004 -0.00007 -0.00017 -0.00024 2.09875 A22 2.09932 0.00005 -0.00010 0.00023 0.00013 2.09945 A23 2.10139 0.00000 -0.00011 0.00008 -0.00003 2.10136 A24 2.08657 -0.00007 0.00014 -0.00035 -0.00021 2.08636 A25 2.09519 0.00007 -0.00003 0.00028 0.00025 2.09544 D1 -3.10277 0.00040 0.00356 -0.00112 0.00248 -3.10029 D2 0.01516 -0.00037 -0.00312 0.00079 -0.00234 0.01282 D3 0.02989 0.00045 0.00383 -0.00135 0.00251 0.03241 D4 -3.13536 -0.00032 -0.00286 0.00056 -0.00231 -3.13766 D5 -0.01451 0.00015 0.00115 0.00001 0.00116 -0.01335 D6 3.13641 0.00010 0.00061 -0.00030 0.00031 3.13673 D7 3.13625 0.00010 0.00087 0.00025 0.00113 3.13738 D8 0.00399 0.00005 0.00034 -0.00007 0.00028 0.00427 D9 -2.24420 -0.00243 0.00000 0.00000 0.00000 -2.24420 D10 0.92171 -0.00164 0.00690 -0.00197 0.00492 0.92662 D11 -0.00676 0.00037 0.00321 -0.00112 0.00209 -0.00467 D12 -3.13542 0.00034 0.00320 -0.00019 0.00301 -3.13241 D13 3.10991 -0.00043 -0.00387 0.00090 -0.00294 3.10697 D14 -0.01875 -0.00046 -0.00388 0.00183 -0.00203 -0.02077 D15 2.97854 0.00012 0.00662 0.02285 0.02947 3.00801 D16 -1.23372 0.00018 0.00688 0.02350 0.03038 -1.20334 D17 0.90369 0.00002 0.00684 0.02261 0.02945 0.93314 D18 -0.00237 -0.00015 -0.00133 0.00066 -0.00067 -0.00304 D19 -3.13715 -0.00008 -0.00070 0.00095 0.00025 -3.13690 D20 3.12628 -0.00012 -0.00133 -0.00026 -0.00158 3.12470 D21 -0.00849 -0.00005 -0.00070 0.00003 -0.00067 -0.00916 D22 0.00307 -0.00007 -0.00064 0.00013 -0.00051 0.00256 D23 -3.13890 0.00003 0.00033 0.00003 0.00036 -3.13854 D24 3.13781 -0.00013 -0.00127 -0.00016 -0.00143 3.13638 D25 -0.00416 -0.00003 -0.00031 -0.00026 -0.00056 -0.00472 D26 0.00540 0.00007 0.00073 -0.00047 0.00026 0.00566 D27 3.13761 0.00013 0.00127 -0.00016 0.00111 3.13873 D28 -3.13582 -0.00004 -0.00023 -0.00037 -0.00061 -3.13643 D29 -0.00361 0.00002 0.00030 -0.00006 0.00025 -0.00336 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.054359 0.001800 NO RMS Displacement 0.012747 0.001200 NO Predicted change in Energy=-6.163508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160890 -0.666185 -0.400826 2 6 0 0.280492 0.131433 0.652201 3 8 0 1.638748 0.234086 0.844423 4 6 0 2.119747 -0.024417 2.161363 5 6 0 -0.641397 0.816027 1.443058 6 6 0 -2.000676 0.701743 1.170476 7 6 0 -2.446770 -0.086198 0.114311 8 6 0 -1.520648 -0.766200 -0.671184 9 1 0 0.572871 -1.191529 -0.999385 10 1 0 -1.857585 -1.384845 -1.494759 11 1 0 -3.506178 -0.169198 -0.094983 12 1 0 -2.713845 1.238970 1.784834 13 1 0 -0.300441 1.443399 2.256862 14 1 0 3.206132 -0.033174 2.090353 15 1 0 1.818273 0.752712 2.869427 16 1 0 1.767459 -0.996623 2.518763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392795 0.000000 3 O 2.366396 1.375626 0.000000 4 C 3.489697 2.384264 1.425663 0.000000 5 C 2.414073 1.394275 2.428185 2.974259 0.000000 6 C 2.779394 2.407819 3.683806 4.299656 1.391043 7 C 2.413918 2.788306 4.162584 5.004729 2.416392 8 C 1.389977 2.408568 3.644094 4.671834 2.783262 9 H 1.082896 2.136223 2.562830 3.707465 3.386776 10 H 2.142880 3.388201 4.507444 5.571100 3.867004 11 H 3.395804 3.871374 5.245511 6.063257 3.397530 12 H 3.863198 3.387558 4.565001 5.010142 2.142599 13 H 3.396046 2.152598 2.686612 2.832122 1.082647 14 H 4.235979 3.264161 2.020015 1.088739 3.992945 15 H 4.077366 2.768908 2.098058 1.093696 2.844031 16 H 3.514502 2.639628 2.081976 1.094086 3.200847 6 7 8 9 10 6 C 0.000000 7 C 1.391163 0.000000 8 C 2.403538 1.391801 0.000000 9 H 3.862113 3.402985 2.161351 0.000000 10 H 3.387891 2.150054 1.083754 2.487947 0.000000 11 H 2.150921 1.083069 2.151918 4.301365 2.480934 12 H 1.083816 2.148963 3.387691 4.945876 4.286411 13 H 2.149672 3.396605 3.865837 4.278863 4.949579 14 H 5.338270 5.988561 5.523211 4.221650 6.349903 15 H 4.180120 5.146361 5.098178 4.505420 6.093210 16 H 4.347547 4.936597 4.586993 3.720537 5.422178 11 12 13 14 15 11 H 0.000000 12 H 2.478798 0.000000 13 H 4.290501 2.467614 0.000000 14 H 7.060404 6.062823 3.808418 0.000000 15 H 6.163394 4.685390 2.311111 1.775029 0.000000 16 H 5.943698 5.061483 3.209129 1.783689 1.784859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9408205 1.5534112 1.2328772 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6673712417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000062 -0.002795 0.000202 Rot= 1.000000 0.000535 -0.000036 0.000509 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873330667 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000020517 0.001279047 -0.000982764 2 6 -0.000135643 -0.001126911 0.001555583 3 8 0.000148406 -0.001622976 -0.000971554 4 6 -0.000067828 0.001483393 0.000357829 5 6 0.000205441 -0.000034051 0.000018147 6 6 -0.000117624 -0.000045272 -0.000043453 7 6 -0.000003741 -0.000001396 -0.000000548 8 6 -0.000027942 0.000015018 0.000023322 9 1 0.000003027 0.000004358 -0.000012247 10 1 0.000034338 -0.000001477 0.000000006 11 1 0.000001099 0.000015614 0.000021874 12 1 0.000028548 0.000000448 0.000016085 13 1 -0.000048777 0.000019796 0.000007478 14 1 0.000006536 0.000011551 0.000019504 15 1 -0.000040580 -0.000005401 -0.000012245 16 1 -0.000005778 0.000008259 0.000002984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622976 RMS 0.000506519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002217788 RMS 0.000345831 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 28 out of 43 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= -7.27D-06 DEPred=-6.16D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 1.0624D+00 1.5736D-01 Trust test= 1.18D+00 RLast= 5.25D-02 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00295 0.01798 0.01981 0.02175 0.02202 Eigenvalues --- 0.02249 0.02323 0.02522 0.02723 0.02907 Eigenvalues --- 0.09517 0.10247 0.12060 0.12330 0.12973 Eigenvalues --- 0.13982 0.15841 0.15957 0.18722 0.18940 Eigenvalues --- 0.19435 0.21525 0.21705 0.23672 0.28353 Eigenvalues --- 0.31893 0.32909 0.33971 0.34697 0.35406 Eigenvalues --- 0.35528 0.35706 0.35853 0.35940 0.36186 Eigenvalues --- 0.40044 0.42671 0.46300 0.48277 0.48793 Eigenvalues --- 0.554311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.85987329D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19103 -0.19103 Iteration 1 RMS(Cart)= 0.00265560 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 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 2.63200 0.00000 -0.00005 0.00004 -0.00001 2.63199 R2 2.62668 0.00000 0.00002 -0.00001 0.00000 2.62668 R3 2.04638 0.00001 0.00001 0.00001 0.00002 2.04640 R4 2.59956 -0.00006 0.00013 -0.00021 -0.00009 2.59947 R5 2.63480 -0.00006 -0.00004 -0.00009 -0.00013 2.63467 R6 2.69411 0.00004 -0.00001 0.00012 0.00011 2.69422 R7 2.05742 0.00000 -0.00001 -0.00002 -0.00003 2.05739 R8 2.06679 0.00000 0.00000 -0.00004 -0.00005 2.06674 R9 2.06752 0.00000 0.00005 -0.00002 0.00003 2.06755 R10 2.62869 0.00008 0.00002 0.00016 0.00019 2.62888 R11 2.04591 0.00000 0.00001 -0.00003 -0.00001 2.04589 R12 2.62892 -0.00004 0.00002 -0.00009 -0.00007 2.62884 R13 2.04812 -0.00001 -0.00001 -0.00002 -0.00002 2.04809 R14 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R15 2.04670 -0.00001 0.00001 -0.00002 -0.00002 2.04669 R16 2.04800 -0.00001 -0.00001 -0.00001 -0.00002 2.04798 A1 2.09241 0.00002 -0.00004 0.00008 0.00004 2.09245 A2 2.07258 0.00000 0.00004 -0.00004 0.00000 2.07258 A3 2.11816 -0.00001 0.00000 -0.00004 -0.00004 2.11813 A4 2.05024 0.00006 0.00018 0.00003 0.00021 2.05045 A5 2.09497 -0.00001 0.00009 -0.00011 -0.00003 2.09494 A6 2.13761 -0.00007 -0.00029 0.00010 -0.00019 2.13742 A7 2.03608 0.00000 -0.00032 0.00029 -0.00003 2.03605 A8 1.85237 0.00006 0.00006 0.00017 0.00024 1.85261 A9 1.95648 -0.00006 -0.00005 -0.00015 -0.00020 1.95629 A10 1.93290 0.00000 -0.00001 -0.00007 -0.00008 1.93282 A11 1.89968 0.00001 0.00013 0.00001 0.00015 1.89983 A12 1.91288 0.00001 -0.00002 0.00016 0.00013 1.91302 A13 1.90833 -0.00001 -0.00010 -0.00011 -0.00022 1.90811 A14 2.08818 0.00000 -0.00004 0.00001 -0.00003 2.08815 A15 2.09747 0.00006 0.00004 0.00040 0.00044 2.09791 A16 2.09745 -0.00005 0.00000 -0.00041 -0.00041 2.09704 A17 2.10440 0.00001 -0.00002 0.00010 0.00008 2.10449 A18 2.08425 -0.00004 -0.00002 -0.00023 -0.00025 2.08400 A19 2.09450 0.00002 0.00004 0.00013 0.00017 2.09467 A20 2.08498 -0.00003 0.00002 -0.00013 -0.00011 2.08487 A21 2.09875 -0.00001 -0.00005 -0.00005 -0.00010 2.09866 A22 2.09945 0.00004 0.00003 0.00019 0.00021 2.09966 A23 2.10136 0.00001 -0.00001 0.00006 0.00005 2.10141 A24 2.08636 -0.00004 -0.00004 -0.00021 -0.00025 2.08611 A25 2.09544 0.00003 0.00005 0.00015 0.00020 2.09564 D1 -3.10029 0.00034 0.00047 -0.00058 -0.00010 -3.10039 D2 0.01282 -0.00032 -0.00045 0.00017 -0.00027 0.01255 D3 0.03241 0.00038 0.00048 -0.00053 -0.00005 0.03236 D4 -3.13766 -0.00027 -0.00044 0.00022 -0.00022 -3.13788 D5 -0.01335 0.00013 0.00022 -0.00008 0.00015 -0.01320 D6 3.13673 0.00009 0.00006 0.00004 0.00010 3.13682 D7 3.13738 0.00008 0.00022 -0.00013 0.00009 3.13747 D8 0.00427 0.00004 0.00005 -0.00001 0.00004 0.00431 D9 -2.24420 -0.00222 0.00000 0.00000 0.00000 -2.24420 D10 0.92662 -0.00155 0.00094 -0.00077 0.00017 0.92679 D11 -0.00467 0.00032 0.00040 -0.00016 0.00024 -0.00443 D12 -3.13241 0.00028 0.00057 -0.00001 0.00057 -3.13185 D13 3.10697 -0.00037 -0.00056 0.00063 0.00007 3.10704 D14 -0.02077 -0.00040 -0.00039 0.00078 0.00040 -0.02038 D15 3.00801 0.00003 0.00563 0.00106 0.00669 3.01470 D16 -1.20334 0.00005 0.00580 0.00110 0.00691 -1.19644 D17 0.93314 -0.00001 0.00563 0.00081 0.00643 0.93958 D18 -0.00304 -0.00013 -0.00013 0.00004 -0.00008 -0.00312 D19 -3.13690 -0.00008 0.00005 0.00006 0.00011 -3.13679 D20 3.12470 -0.00009 -0.00030 -0.00010 -0.00040 3.12430 D21 -0.00916 -0.00005 -0.00013 -0.00008 -0.00021 -0.00937 D22 0.00256 -0.00006 -0.00010 0.00006 -0.00004 0.00252 D23 -3.13854 0.00002 0.00007 0.00001 0.00008 -3.13846 D24 3.13638 -0.00011 -0.00027 0.00003 -0.00024 3.13614 D25 -0.00472 -0.00002 -0.00011 -0.00001 -0.00012 -0.00484 D26 0.00566 0.00006 0.00005 -0.00004 0.00001 0.00567 D27 3.13873 0.00010 0.00021 -0.00016 0.00006 3.13878 D28 -3.13643 -0.00002 -0.00012 0.00001 -0.00011 -3.13653 D29 -0.00336 0.00002 0.00005 -0.00011 -0.00006 -0.00342 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011291 0.001800 NO RMS Displacement 0.002656 0.001200 NO Predicted change in Energy=-3.198192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161183 -0.666699 -0.400706 2 6 0 0.280652 0.131027 0.652043 3 8 0 1.638882 0.233347 0.844299 4 6 0 2.119723 -0.024933 2.161401 5 6 0 -0.640834 0.816335 1.442634 6 6 0 -2.000276 0.702407 1.170216 7 6 0 -2.446850 -0.085763 0.114477 8 6 0 -1.521012 -0.766361 -0.670840 9 1 0 0.572303 -1.192482 -0.999237 10 1 0 -1.858005 -1.385237 -1.494203 11 1 0 -3.506335 -0.168300 -0.094568 12 1 0 -2.712971 1.240377 1.784452 13 1 0 -0.299974 1.444319 2.255996 14 1 0 3.206233 -0.027199 2.092036 15 1 0 1.812490 0.748978 2.870475 16 1 0 1.772451 -0.999815 2.516460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392791 0.000000 3 O 2.366507 1.375580 0.000000 4 C 3.489813 2.384255 1.425719 0.000000 5 C 2.413992 1.394208 2.427958 2.974060 0.000000 6 C 2.779301 2.407823 3.683709 4.299519 1.391141 7 C 2.413954 2.788412 4.162652 5.004717 2.416500 8 C 1.389978 2.408592 3.644172 4.671858 2.783237 9 H 1.082907 2.136226 2.563046 3.707737 3.386706 10 H 2.142717 3.388108 4.507396 5.571013 3.866967 11 H 3.395904 3.871471 5.245573 6.063207 3.397586 12 H 3.863091 3.387445 4.564714 5.009793 2.142522 13 H 3.396135 2.152796 2.686728 2.832417 1.082640 14 H 4.238185 3.264604 2.020228 1.088724 3.991641 15 H 4.074329 2.765833 2.097953 1.093671 2.839378 16 H 3.515646 2.642029 2.081983 1.094102 3.205534 6 7 8 9 10 6 C 0.000000 7 C 1.391123 0.000000 8 C 2.403427 1.391802 0.000000 9 H 3.862032 3.403009 2.161340 0.000000 10 H 3.387864 2.150168 1.083743 2.487678 0.000000 11 H 2.150818 1.083061 2.152039 4.301472 2.481311 12 H 1.083804 2.149019 3.387657 4.945781 4.286536 13 H 2.149507 3.396517 3.865800 4.279034 4.949529 14 H 5.337585 5.989283 5.525096 4.225097 6.352313 15 H 4.174953 5.141429 5.094055 4.503555 6.089156 16 H 4.352402 4.940396 4.589148 3.719893 5.423483 11 12 13 14 15 11 H 0.000000 12 H 2.478812 0.000000 13 H 4.290273 2.467083 0.000000 14 H 7.061141 6.061215 3.806013 0.000000 15 H 6.158147 4.679820 2.307290 1.775088 0.000000 16 H 5.947643 5.066883 3.215055 1.783773 1.784715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9408663 1.5534162 1.2329039 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6691802106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000048 -0.000599 -0.000050 Rot= 1.000000 0.000105 -0.000009 0.000118 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) = -346.873331014 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000033243 0.001258132 -0.000972759 2 6 -0.000132724 -0.001128358 0.001583585 3 8 0.000240624 -0.001609717 -0.000958457 4 6 -0.000138241 0.001495018 0.000345944 5 6 0.000037134 -0.000013612 0.000003644 6 6 -0.000027434 -0.000008385 -0.000011656 7 6 0.000001605 -0.000003229 0.000002937 8 6 -0.000007427 0.000007542 0.000004798 9 1 -0.000002125 0.000004366 -0.000006099 10 1 0.000008333 0.000001455 -0.000003350 11 1 0.000000437 0.000000309 0.000008213 12 1 0.000006093 -0.000005161 0.000011591 13 1 -0.000017025 -0.000000426 0.000003636 14 1 0.000001073 0.000005663 -0.000004774 15 1 -0.000001318 -0.000003870 -0.000000189 16 1 -0.000002248 0.000000273 -0.000007062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609717 RMS 0.000505675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002192288 RMS 0.000340915 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 28 out of 43 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= -3.47D-07 DEPred=-3.20D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.17D-02 DXMaxT set to 6.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00290 0.01801 0.01981 0.02159 0.02204 Eigenvalues --- 0.02251 0.02319 0.02427 0.02712 0.02892 Eigenvalues --- 0.09451 0.10246 0.12051 0.12286 0.12928 Eigenvalues --- 0.13303 0.15800 0.15954 0.18724 0.18972 Eigenvalues --- 0.19410 0.21578 0.21706 0.23635 0.28304 Eigenvalues --- 0.31856 0.33063 0.33972 0.34711 0.35409 Eigenvalues --- 0.35520 0.35701 0.35851 0.35930 0.36215 Eigenvalues --- 0.39991 0.42662 0.46162 0.48279 0.48747 Eigenvalues --- 0.559561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.63441657D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24738 -0.29140 0.04402 Iteration 1 RMS(Cart)= 0.00016106 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63199 0.00001 0.00001 0.00002 0.00003 2.63202 R2 2.62668 0.00000 0.00000 -0.00002 -0.00002 2.62666 R3 2.04640 0.00000 0.00000 0.00000 0.00000 2.04640 R4 2.59947 0.00000 -0.00005 0.00001 -0.00004 2.59943 R5 2.63467 0.00000 -0.00002 -0.00001 -0.00003 2.63464 R6 2.69422 0.00000 0.00003 -0.00004 -0.00001 2.69421 R7 2.05739 0.00000 0.00000 0.00000 -0.00001 2.05738 R8 2.06674 0.00000 -0.00001 0.00001 0.00000 2.06674 R9 2.06755 0.00000 0.00000 0.00001 0.00000 2.06756 R10 2.62888 0.00002 0.00004 0.00002 0.00006 2.62893 R11 2.04589 0.00000 -0.00001 0.00000 -0.00001 2.04588 R12 2.62884 -0.00001 -0.00002 -0.00001 -0.00003 2.62881 R13 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R14 2.63012 -0.00001 0.00000 0.00000 0.00000 2.63013 R15 2.04669 0.00000 -0.00001 0.00000 -0.00001 2.04668 R16 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 A1 2.09245 0.00002 0.00002 0.00002 0.00004 2.09248 A2 2.07258 -0.00001 -0.00001 0.00001 0.00000 2.07258 A3 2.11813 -0.00001 -0.00001 -0.00003 -0.00004 2.11809 A4 2.05045 0.00000 0.00001 -0.00002 -0.00001 2.05044 A5 2.09494 -0.00003 -0.00003 -0.00001 -0.00004 2.09490 A6 2.13742 0.00001 0.00002 0.00003 0.00005 2.13747 A7 2.03605 0.00003 0.00007 0.00003 0.00010 2.03615 A8 1.85261 0.00000 0.00004 -0.00003 0.00001 1.85262 A9 1.95629 0.00000 -0.00004 0.00003 0.00000 1.95628 A10 1.93282 -0.00001 -0.00002 -0.00003 -0.00005 1.93277 A11 1.89983 0.00000 0.00001 0.00002 0.00002 1.89985 A12 1.91302 0.00001 0.00004 0.00003 0.00006 1.91308 A13 1.90811 0.00000 -0.00003 -0.00001 -0.00004 1.90807 A14 2.08815 0.00001 0.00000 0.00000 0.00000 2.08815 A15 2.09791 0.00001 0.00010 0.00005 0.00014 2.09805 A16 2.09704 -0.00002 -0.00010 -0.00005 -0.00015 2.09689 A17 2.10449 0.00000 0.00002 0.00001 0.00003 2.10452 A18 2.08400 -0.00001 -0.00006 -0.00004 -0.00009 2.08391 A19 2.09467 0.00001 0.00003 0.00003 0.00006 2.09474 A20 2.08487 -0.00001 -0.00003 0.00000 -0.00003 2.08483 A21 2.09866 0.00000 -0.00001 -0.00001 -0.00002 2.09863 A22 2.09966 0.00001 0.00005 0.00001 0.00005 2.09972 A23 2.10141 0.00000 0.00001 -0.00001 0.00001 2.10141 A24 2.08611 -0.00001 -0.00005 -0.00003 -0.00008 2.08602 A25 2.09564 0.00001 0.00004 0.00004 0.00008 2.09572 D1 -3.10039 0.00034 -0.00014 0.00010 -0.00003 -3.10043 D2 0.01255 -0.00031 0.00004 0.00004 0.00008 0.01263 D3 0.03236 0.00039 -0.00012 0.00007 -0.00005 0.03231 D4 -3.13788 -0.00027 0.00005 0.00001 0.00006 -3.13782 D5 -0.01320 0.00012 -0.00002 -0.00003 -0.00004 -0.01324 D6 3.13682 0.00008 0.00001 -0.00003 -0.00002 3.13680 D7 3.13747 0.00008 -0.00003 0.00000 -0.00003 3.13744 D8 0.00431 0.00004 0.00000 0.00000 -0.00001 0.00430 D9 -2.24420 -0.00219 0.00000 0.00000 0.00000 -2.24420 D10 0.92679 -0.00152 -0.00017 0.00006 -0.00012 0.92668 D11 -0.00443 0.00032 -0.00003 -0.00005 -0.00008 -0.00451 D12 -3.13185 0.00028 0.00001 -0.00002 -0.00002 -3.13186 D13 3.10704 -0.00037 0.00015 -0.00011 0.00004 3.10707 D14 -0.02038 -0.00041 0.00019 -0.00008 0.00010 -0.02027 D15 3.01470 0.00000 0.00036 0.00011 0.00047 3.01517 D16 -1.19644 0.00000 0.00037 0.00012 0.00050 -1.19594 D17 0.93958 0.00000 0.00029 0.00011 0.00041 0.93998 D18 -0.00312 -0.00013 0.00001 0.00004 0.00005 -0.00307 D19 -3.13679 -0.00008 0.00002 -0.00002 0.00000 -3.13679 D20 3.12430 -0.00009 -0.00003 0.00001 -0.00002 3.12428 D21 -0.00937 -0.00005 -0.00002 -0.00005 -0.00007 -0.00943 D22 0.00252 -0.00006 0.00001 -0.00002 -0.00001 0.00251 D23 -3.13846 0.00002 0.00000 -0.00002 -0.00001 -3.13848 D24 3.13614 -0.00011 0.00000 0.00004 0.00004 3.13618 D25 -0.00484 -0.00002 0.00000 0.00004 0.00004 -0.00481 D26 0.00567 0.00007 -0.00001 0.00002 0.00001 0.00568 D27 3.13878 0.00010 -0.00004 0.00002 -0.00001 3.13877 D28 -3.13653 -0.00002 0.00000 0.00001 0.00001 -3.13652 D29 -0.00342 0.00002 -0.00003 0.00002 -0.00001 -0.00343 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.043654D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0 ! ! R2 R(1,8) 1.39 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3756 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3942 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4257 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0937 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0941 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3911 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3918 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.8883 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.7498 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3598 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.4822 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0313 -DE/DX = 0.0 ! ! A6 A(3,2,5) 122.4651 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.6571 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1466 -DE/DX = 0.0 ! ! A9 A(3,4,15) 112.087 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.7424 -DE/DX = 0.0 ! ! A11 A(14,4,15) 108.8522 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.6078 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.3267 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6421 -DE/DX = 0.0 ! ! A15 A(2,5,13) 120.2014 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.1515 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5782 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.4044 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0159 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.454 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.2441 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3019 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.4018 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.525 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0714 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.6395 -DE/DX = 0.0003 ! ! D2 D(8,1,2,5) 0.7191 -DE/DX = -0.0003 ! ! D3 D(9,1,2,3) 1.8541 -DE/DX = 0.0004 ! ! D4 D(9,1,2,5) -179.7873 -DE/DX = -0.0003 ! ! D5 D(2,1,8,7) -0.7564 -DE/DX = 0.0001 ! ! D6 D(2,1,8,10) 179.7267 -DE/DX = 0.0001 ! ! D7 D(9,1,8,7) 179.7635 -DE/DX = 0.0001 ! ! D8 D(9,1,8,10) 0.2467 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -128.583 -DE/DX = -0.0022 ! ! D10 D(5,2,3,4) 53.1012 -DE/DX = -0.0015 ! ! D11 D(1,2,5,6) -0.2539 -DE/DX = 0.0003 ! ! D12 D(1,2,5,13) -179.4416 -DE/DX = 0.0003 ! ! D13 D(3,2,5,6) 178.0202 -DE/DX = -0.0004 ! ! D14 D(3,2,5,13) -1.1674 -DE/DX = -0.0004 ! ! D15 D(2,3,4,14) 172.7296 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -68.5508 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 53.8338 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.1789 -DE/DX = -0.0001 ! ! D19 D(2,5,6,12) -179.7247 -DE/DX = -0.0001 ! ! D20 D(13,5,6,7) 179.0091 -DE/DX = -0.0001 ! ! D21 D(13,5,6,12) -0.5367 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1444 -DE/DX = -0.0001 ! ! D23 D(5,6,7,11) -179.8206 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.6874 -DE/DX = -0.0001 ! ! D25 D(12,6,7,11) -0.2775 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.3249 -DE/DX = 0.0001 ! ! D27 D(6,7,8,10) 179.8391 -DE/DX = 0.0001 ! ! D28 D(11,7,8,1) -179.7102 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.196 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03842319 RMS(Int)= 0.01146412 Iteration 2 RMS(Cart)= 0.00105182 RMS(Int)= 0.01143543 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.01143543 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01143543 Iteration 1 RMS(Cart)= 0.01581222 RMS(Int)= 0.00467976 Iteration 2 RMS(Cart)= 0.00648706 RMS(Int)= 0.00521431 Iteration 3 RMS(Cart)= 0.00265576 RMS(Int)= 0.00569259 Iteration 4 RMS(Cart)= 0.00108667 RMS(Int)= 0.00592034 Iteration 5 RMS(Cart)= 0.00044456 RMS(Int)= 0.00601812 Iteration 6 RMS(Cart)= 0.00018186 RMS(Int)= 0.00605884 Iteration 7 RMS(Cart)= 0.00007439 RMS(Int)= 0.00607562 Iteration 8 RMS(Cart)= 0.00003043 RMS(Int)= 0.00608250 Iteration 9 RMS(Cart)= 0.00001245 RMS(Int)= 0.00608532 Iteration 10 RMS(Cart)= 0.00000509 RMS(Int)= 0.00608647 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00608694 Iteration 12 RMS(Cart)= 0.00000085 RMS(Int)= 0.00608714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146583 -0.648960 -0.372848 2 6 0 0.278989 0.198539 0.647303 3 8 0 1.634103 0.311686 0.854800 4 6 0 2.117862 -0.066031 2.142058 5 6 0 -0.656799 0.878216 1.425767 6 6 0 -2.013587 0.728866 1.157002 7 6 0 -2.443650 -0.097270 0.123576 8 6 0 -1.504029 -0.784207 -0.639659 9 1 0 0.597402 -1.182656 -0.951111 10 1 0 -1.828298 -1.437617 -1.441239 11 1 0 -3.501252 -0.208384 -0.081856 12 1 0 -2.737378 1.266721 1.758241 13 1 0 -0.329348 1.531017 2.225015 14 1 0 3.204301 -0.036441 2.077582 15 1 0 1.791103 0.626106 2.923822 16 1 0 1.792457 -1.079585 2.396480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392865 0.000000 3 O 2.366601 1.375570 0.000000 4 C 3.433987 2.384479 1.426087 0.000000 5 C 2.414043 1.394155 2.428002 3.017187 0.000000 6 C 2.779307 2.407684 3.683885 4.321003 1.391191 7 C 2.413984 2.788289 4.162933 4.988250 2.416633 8 C 1.390014 2.408570 3.644483 4.622966 2.783421 9 H 1.082928 2.136355 2.563030 3.623030 3.386704 10 H 2.142803 3.388166 4.507779 5.503948 3.867198 11 H 3.395966 3.871366 5.245919 6.044873 3.397725 12 H 3.863106 3.387279 4.564882 5.049445 2.142494 13 H 3.396261 2.152846 2.686894 2.923402 1.082668 14 H 4.196214 3.264715 2.020373 1.088753 4.021139 15 H 4.030937 2.766196 2.098657 1.094065 2.880964 16 H 3.408004 2.642689 2.082663 1.094492 3.282396 6 7 8 9 10 6 C 0.000000 7 C 1.391196 0.000000 8 C 2.403545 1.391868 0.000000 9 H 3.862036 3.403089 2.161429 0.000000 10 H 3.388043 2.150310 1.083802 2.487821 0.000000 11 H 2.150896 1.083083 2.152119 4.301602 2.481474 12 H 1.083812 2.149157 3.387828 4.945785 4.286787 13 H 2.149595 3.396710 3.866069 4.279096 4.949854 14 H 5.353458 5.976721 5.487342 4.157248 6.298607 15 H 4.196174 5.128137 5.054233 4.439780 6.034300 16 H 4.392354 4.906693 4.491347 3.556001 5.288302 11 12 13 14 15 11 H 0.000000 12 H 2.478990 0.000000 13 H 4.290471 2.467050 0.000000 14 H 7.046785 6.091285 3.868506 0.000000 15 H 6.143248 4.719757 2.409048 1.775449 0.000000 16 H 5.909695 5.141197 3.368486 1.784138 1.785350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9002413 1.5532763 1.2419863 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6833780115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000660 0.032940 0.004796 Rot= 0.999997 0.001281 -0.000063 -0.001974 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872720782 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000433031 0.002495539 -0.001644619 2 6 -0.000988507 -0.006171214 0.004312584 3 8 0.001557176 0.001218298 -0.001609078 4 6 -0.000594921 0.001198453 0.000485640 5 6 0.000517958 0.001174678 -0.001073310 6 6 -0.000076864 0.000213592 0.000007726 7 6 0.000337112 -0.000260343 0.000059747 8 6 -0.000386973 -0.000093352 -0.000329257 9 1 -0.000007986 0.000060755 -0.000031492 10 1 -0.000057654 0.000020815 0.000012806 11 1 0.000011356 0.000047891 -0.000034906 12 1 -0.000015025 -0.000032201 0.000004315 13 1 0.000451517 0.000142651 0.000058280 14 1 0.000050749 -0.000048213 0.000031062 15 1 -0.000410447 -0.000082983 -0.000177157 16 1 0.000045541 0.000115632 -0.000072340 ------------------------------------------------------------------- Cartesian Forces: Max 0.006171214 RMS 0.001283564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002611036 RMS 0.000691701 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 29 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.01801 0.01981 0.02159 0.02204 Eigenvalues --- 0.02252 0.02318 0.02428 0.02711 0.02893 Eigenvalues --- 0.09450 0.10247 0.12050 0.12284 0.12926 Eigenvalues --- 0.13303 0.15800 0.15954 0.18722 0.18977 Eigenvalues --- 0.19411 0.21566 0.21698 0.23643 0.28302 Eigenvalues --- 0.31854 0.33065 0.33972 0.34712 0.35409 Eigenvalues --- 0.35520 0.35701 0.35851 0.35931 0.36214 Eigenvalues --- 0.39991 0.42662 0.46157 0.48278 0.48748 Eigenvalues --- 0.559371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.69883341D-04 EMin= 2.89705494D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04721438 RMS(Int)= 0.00240048 Iteration 2 RMS(Cart)= 0.00255246 RMS(Int)= 0.00013395 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00013388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013388 Iteration 1 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63213 0.00009 0.00000 -0.00174 -0.00170 2.63044 R2 2.62675 0.00024 0.00000 0.00154 0.00154 2.62829 R3 2.04644 -0.00002 0.00000 0.00007 0.00007 2.04651 R4 2.59945 0.00063 0.00000 0.00439 0.00439 2.60384 R5 2.63457 -0.00062 0.00000 -0.00075 -0.00070 2.63387 R6 2.69491 -0.00038 0.00000 0.00013 0.00013 2.69505 R7 2.05744 0.00005 0.00000 -0.00010 -0.00010 2.05734 R8 2.06748 -0.00006 0.00000 -0.00090 -0.00090 2.06659 R9 2.06829 -0.00014 0.00000 0.00009 0.00009 2.06838 R10 2.62897 0.00000 0.00000 -0.00064 -0.00064 2.62833 R11 2.04595 0.00027 0.00000 0.00040 0.00040 2.04634 R12 2.62898 0.00013 0.00000 0.00086 0.00081 2.62979 R13 2.04811 0.00000 0.00000 -0.00005 -0.00005 2.04806 R14 2.63025 -0.00013 0.00000 -0.00125 -0.00130 2.62895 R15 2.04673 -0.00001 0.00000 -0.00003 -0.00003 2.04670 R16 2.04809 0.00000 0.00000 -0.00012 -0.00012 2.04797 A1 2.09228 0.00001 0.00000 -0.00002 0.00006 2.09233 A2 2.07265 -0.00001 0.00000 0.00089 0.00085 2.07350 A3 2.11819 -0.00001 0.00000 -0.00085 -0.00089 2.11731 A4 2.05051 0.00209 0.00000 0.00928 0.00868 2.05919 A5 2.09499 0.00015 0.00000 0.00091 0.00050 2.09549 A6 2.13757 -0.00220 0.00000 -0.00931 -0.00989 2.12768 A7 2.03594 -0.00238 0.00000 -0.00938 -0.00938 2.02656 A8 1.85235 0.00025 0.00000 0.00141 0.00141 1.85375 A9 1.95640 -0.00044 0.00000 -0.00080 -0.00080 1.95560 A10 1.93291 -0.00007 0.00000 -0.00151 -0.00151 1.93140 A11 1.89985 0.00029 0.00000 0.00277 0.00277 1.90263 A12 1.91305 0.00000 0.00000 -0.00014 -0.00014 1.91291 A13 1.90810 -0.00001 0.00000 -0.00155 -0.00155 1.90655 A14 2.08796 0.00006 0.00000 0.00065 0.00072 2.08868 A15 2.09803 -0.00042 0.00000 -0.00221 -0.00224 2.09579 A16 2.09707 0.00036 0.00000 0.00155 0.00152 2.09859 A17 2.10452 -0.00011 0.00000 -0.00117 -0.00119 2.10334 A18 2.08387 0.00007 0.00000 0.00065 0.00065 2.08452 A19 2.09478 0.00003 0.00000 0.00050 0.00050 2.09528 A20 2.08486 0.00018 0.00000 0.00108 0.00101 2.08587 A21 2.09865 -0.00009 0.00000 -0.00098 -0.00096 2.09769 A22 2.09967 -0.00008 0.00000 -0.00007 -0.00005 2.09962 A23 2.10132 -0.00026 0.00000 -0.00069 -0.00071 2.10061 A24 2.08611 0.00020 0.00000 0.00004 0.00004 2.08616 A25 2.09570 0.00007 0.00000 0.00070 0.00071 2.09640 D1 -3.12376 0.00102 0.00000 0.02990 0.03021 -3.09355 D2 0.03416 -0.00094 0.00000 -0.02896 -0.02899 0.00517 D3 0.00585 0.00112 0.00000 0.03202 0.03228 0.03813 D4 -3.11940 -0.00084 0.00000 -0.02684 -0.02693 3.13686 D5 -0.02167 0.00034 0.00000 0.01132 0.01137 -0.01030 D6 3.13098 0.00024 0.00000 0.00547 0.00547 3.13646 D7 3.13222 0.00024 0.00000 0.00913 0.00924 3.14146 D8 0.00169 0.00014 0.00000 0.00328 0.00334 0.00503 D9 -2.09461 -0.00261 0.00000 0.00000 0.00000 -2.09460 D10 1.03022 -0.00058 0.00000 0.06051 0.06047 1.09070 D11 -0.02618 0.00095 0.00000 0.02886 0.02885 0.00267 D12 3.13233 0.00089 0.00000 0.02901 0.02894 -3.12192 D13 3.13259 -0.00115 0.00000 -0.03322 -0.03293 3.09966 D14 0.00791 -0.00121 0.00000 -0.03307 -0.03283 -0.02492 D15 3.01513 0.00016 0.00000 0.08716 0.08716 3.10230 D16 -1.19607 0.00043 0.00000 0.09096 0.09096 -1.10512 D17 0.94007 0.00005 0.00000 0.08731 0.08731 1.02738 D18 0.00569 -0.00036 0.00000 -0.01122 -0.01116 -0.00547 D19 -3.13103 -0.00024 0.00000 -0.00612 -0.00612 -3.13715 D20 3.13038 -0.00030 0.00000 -0.01141 -0.01129 3.11908 D21 -0.00634 -0.00019 0.00000 -0.00631 -0.00625 -0.01259 D22 0.00678 -0.00024 0.00000 -0.00634 -0.00637 0.00041 D23 -3.13997 0.00009 0.00000 0.00296 0.00293 -3.13704 D24 -3.13972 -0.00036 0.00000 -0.01147 -0.01144 3.13202 D25 -0.00329 -0.00003 0.00000 -0.00217 -0.00214 -0.00543 D26 0.00123 0.00025 0.00000 0.00630 0.00627 0.00750 D27 3.13170 0.00035 0.00000 0.01217 0.01220 -3.13929 D28 -3.13520 -0.00008 0.00000 -0.00300 -0.00303 -3.13823 D29 -0.00473 0.00003 0.00000 0.00287 0.00290 -0.00184 Item Value Threshold Converged? Maximum Force 0.002377 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.192601 0.001800 NO RMS Displacement 0.047580 0.001200 NO Predicted change in Energy=-1.915933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152805 -0.663271 -0.361614 2 6 0 0.275467 0.175486 0.663394 3 8 0 1.632066 0.315927 0.859621 4 6 0 2.124677 -0.073069 2.140224 5 6 0 -0.655704 0.882832 1.421819 6 6 0 -2.012792 0.743424 1.150984 7 6 0 -2.446507 -0.091138 0.125303 8 6 0 -1.511307 -0.789523 -0.631693 9 1 0 0.588440 -1.199731 -0.940905 10 1 0 -1.838104 -1.440464 -1.434168 11 1 0 -3.504347 -0.192544 -0.083804 12 1 0 -2.733292 1.298453 1.740407 13 1 0 -0.321997 1.549390 2.207290 14 1 0 3.204133 0.064075 2.105157 15 1 0 1.712989 0.544530 2.943359 16 1 0 1.894376 -1.124376 2.339557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391967 0.000000 3 O 2.374028 1.377894 0.000000 4 C 3.434306 2.379577 1.426158 0.000000 5 C 2.413292 1.393781 2.423085 3.026611 0.000000 6 C 2.779622 2.407577 3.681391 4.331733 1.390854 7 C 2.413606 2.787431 4.164095 4.995594 2.415895 8 C 1.390831 2.408538 3.650594 4.627874 2.783117 9 H 1.082964 2.136106 2.574543 3.622533 3.386359 10 H 2.143509 3.387955 4.515358 5.509054 3.866837 11 H 3.395820 3.870496 5.247031 6.053634 3.396778 12 H 3.863388 3.387277 4.560427 5.063674 2.142571 13 H 3.394667 2.151323 2.675071 2.936510 1.082878 14 H 4.228833 3.266218 2.021431 1.088698 4.004455 15 H 3.982815 2.720461 2.097801 1.093591 2.835532 16 H 3.420510 2.668339 2.081703 1.094540 3.372541 6 7 8 9 10 6 C 0.000000 7 C 1.391626 0.000000 8 C 2.404028 1.391181 0.000000 9 H 3.862416 3.402453 2.161671 0.000000 10 H 3.388641 2.150066 1.083736 2.487846 0.000000 11 H 2.150691 1.083067 2.151458 4.301157 2.481361 12 H 1.083788 2.149830 3.388178 4.946136 4.287301 13 H 2.150384 3.396990 3.865851 4.277581 4.949547 14 H 5.346800 5.989462 5.518547 4.209222 6.341499 15 H 4.139277 5.064279 4.995677 4.403926 5.976052 16 H 4.490807 4.981342 4.532012 3.531653 5.317172 11 12 13 14 15 11 H 0.000000 12 H 2.478980 0.000000 13 H 4.290780 2.468865 0.000000 14 H 7.061240 6.075340 3.827556 0.000000 15 H 6.076807 4.667431 2.385940 1.776775 0.000000 16 H 5.990592 5.257794 3.475461 1.784046 1.784019 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9132843 1.5495430 1.2402046 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6069675827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.11D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.002601 -0.009885 0.005640 Rot= 0.999997 0.002018 -0.000006 0.001376 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872912685 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000010385 0.000627348 -0.000590099 2 6 -0.000068117 -0.000803535 0.000735982 3 8 0.000036908 -0.000507528 -0.000623133 4 6 -0.000103393 0.000645355 0.000191588 5 6 -0.000159325 0.000048972 0.000128486 6 6 0.000108515 -0.000007301 0.000104230 7 6 -0.000028015 0.000086310 0.000043393 8 6 0.000152014 -0.000122304 -0.000062024 9 1 0.000010057 0.000009039 -0.000015492 10 1 -0.000053362 0.000020289 0.000011411 11 1 -0.000023483 -0.000027578 -0.000036020 12 1 -0.000043052 -0.000016983 -0.000043626 13 1 0.000286523 0.000011641 0.000057631 14 1 0.000058414 -0.000062094 0.000068185 15 1 -0.000214071 0.000103128 -0.000044308 16 1 0.000050770 -0.000004759 0.000073795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803535 RMS 0.000263724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247434 RMS 0.000243473 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 29 out of 43 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= -1.92D-04 DEPred=-1.92D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.0624D+00 5.6761D-01 Trust test= 1.00D+00 RLast= 1.89D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01801 0.01981 0.02166 0.02204 Eigenvalues --- 0.02252 0.02324 0.02495 0.02716 0.02908 Eigenvalues --- 0.09453 0.10243 0.12033 0.12285 0.12913 Eigenvalues --- 0.13288 0.15798 0.15955 0.18676 0.18986 Eigenvalues --- 0.19393 0.21519 0.21740 0.23558 0.27844 Eigenvalues --- 0.31862 0.32433 0.33974 0.34697 0.35410 Eigenvalues --- 0.35520 0.35698 0.35850 0.35862 0.36223 Eigenvalues --- 0.39954 0.42649 0.46125 0.48296 0.48715 Eigenvalues --- 0.556541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.56849911D-06 EMin= 2.94985981D-03 Quartic linear search produced a step of 0.03482. Iteration 1 RMS(Cart)= 0.00421750 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63044 0.00002 -0.00006 -0.00003 -0.00009 2.63035 R2 2.62829 -0.00003 0.00005 -0.00004 0.00002 2.62831 R3 2.04651 0.00001 0.00000 0.00001 0.00001 2.04652 R4 2.60384 -0.00020 0.00015 -0.00005 0.00010 2.60394 R5 2.63387 -0.00006 -0.00002 0.00015 0.00013 2.63399 R6 2.69505 0.00000 0.00000 0.00003 0.00004 2.69508 R7 2.05734 0.00005 0.00000 0.00010 0.00010 2.05744 R8 2.06659 0.00010 -0.00003 0.00021 0.00018 2.06676 R9 2.06838 0.00001 0.00000 0.00010 0.00011 2.06849 R10 2.62833 -0.00007 -0.00002 -0.00025 -0.00027 2.62806 R11 2.04634 0.00014 0.00001 0.00024 0.00025 2.04659 R12 2.62979 0.00008 0.00003 0.00019 0.00022 2.63001 R13 2.04806 0.00000 0.00000 0.00000 -0.00001 2.04806 R14 2.62895 0.00015 -0.00005 0.00024 0.00019 2.62914 R15 2.04670 0.00003 0.00000 0.00008 0.00008 2.04678 R16 2.04797 -0.00001 0.00000 -0.00001 -0.00001 2.04796 A1 2.09233 -0.00013 0.00000 -0.00054 -0.00054 2.09179 A2 2.07350 0.00007 0.00003 0.00034 0.00037 2.07387 A3 2.11731 0.00007 -0.00003 0.00020 0.00017 2.11748 A4 2.05919 0.00039 0.00030 0.00118 0.00146 2.06064 A5 2.09549 0.00020 0.00002 0.00064 0.00064 2.09613 A6 2.12768 -0.00061 -0.00034 -0.00173 -0.00210 2.12559 A7 2.02656 -0.00062 -0.00033 -0.00093 -0.00125 2.02531 A8 1.85375 0.00019 0.00005 0.00088 0.00093 1.85468 A9 1.95560 -0.00036 -0.00003 -0.00152 -0.00155 1.95405 A10 1.93140 0.00015 -0.00005 0.00044 0.00039 1.93179 A11 1.90263 0.00010 0.00010 0.00069 0.00078 1.90341 A12 1.91291 -0.00008 0.00000 -0.00032 -0.00032 1.91259 A13 1.90655 0.00000 -0.00005 -0.00013 -0.00018 1.90637 A14 2.08868 -0.00005 0.00003 -0.00012 -0.00010 2.08858 A15 2.09579 -0.00024 -0.00008 -0.00161 -0.00169 2.09410 A16 2.09859 0.00029 0.00005 0.00174 0.00179 2.10038 A17 2.10334 -0.00006 -0.00004 -0.00035 -0.00040 2.10294 A18 2.08452 0.00009 0.00002 0.00065 0.00067 2.08519 A19 2.09528 -0.00003 0.00002 -0.00030 -0.00028 2.09500 A20 2.08587 0.00007 0.00004 0.00038 0.00041 2.08628 A21 2.09769 0.00000 -0.00003 0.00008 0.00005 2.09774 A22 2.09962 -0.00007 0.00000 -0.00046 -0.00046 2.09916 A23 2.10061 -0.00003 -0.00002 0.00000 -0.00002 2.10059 A24 2.08616 0.00008 0.00000 0.00047 0.00047 2.08662 A25 2.09640 -0.00005 0.00002 -0.00047 -0.00044 2.09596 D1 -3.09355 0.00017 0.00105 -0.00138 -0.00032 -3.09387 D2 0.00517 -0.00016 -0.00101 0.00075 -0.00026 0.00492 D3 0.03813 0.00019 0.00112 -0.00131 -0.00017 0.03796 D4 3.13686 -0.00014 -0.00094 0.00083 -0.00011 3.13674 D5 -0.01030 0.00007 0.00040 0.00002 0.00042 -0.00988 D6 3.13646 0.00004 0.00019 -0.00009 0.00010 3.13656 D7 3.14146 0.00005 0.00032 -0.00006 0.00027 -3.14146 D8 0.00503 0.00002 0.00012 -0.00017 -0.00005 0.00498 D9 -2.09460 -0.00125 0.00000 0.00000 0.00000 -2.09460 D10 1.09070 -0.00094 0.00211 -0.00224 -0.00014 1.09056 D11 0.00267 0.00015 0.00100 -0.00097 0.00004 0.00270 D12 -3.12192 0.00012 0.00101 -0.00087 0.00014 -3.12178 D13 3.09966 -0.00016 -0.00115 0.00133 0.00019 3.09986 D14 -0.02492 -0.00019 -0.00114 0.00143 0.00030 -0.02463 D15 3.10230 0.00005 0.00304 0.00497 0.00800 3.11030 D16 -1.10512 0.00010 0.00317 0.00550 0.00867 -1.09645 D17 1.02738 -0.00004 0.00304 0.00459 0.00763 1.03501 D18 -0.00547 -0.00006 -0.00039 0.00042 0.00003 -0.00544 D19 -3.13715 -0.00003 -0.00021 0.00065 0.00043 -3.13671 D20 3.11908 -0.00004 -0.00039 0.00028 -0.00011 3.11898 D21 -0.01259 -0.00001 -0.00022 0.00051 0.00030 -0.01229 D22 0.00041 -0.00002 -0.00022 0.00035 0.00013 0.00054 D23 -3.13704 0.00002 0.00010 -0.00007 0.00003 -3.13701 D24 3.13202 -0.00005 -0.00040 0.00012 -0.00028 3.13175 D25 -0.00543 -0.00002 -0.00007 -0.00030 -0.00037 -0.00580 D26 0.00750 0.00001 0.00022 -0.00056 -0.00035 0.00715 D27 -3.13929 0.00005 0.00042 -0.00045 -0.00003 -3.13931 D28 -3.13823 -0.00002 -0.00011 -0.00014 -0.00025 -3.13848 D29 -0.00184 0.00001 0.00010 -0.00003 0.00007 -0.00176 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.020467 0.001800 NO RMS Displacement 0.004218 0.001200 NO Predicted change in Energy=-3.015302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152863 -0.664230 -0.362772 2 6 0 0.276166 0.174584 0.661811 3 8 0 1.632608 0.315924 0.858856 4 6 0 2.123015 -0.072922 2.140371 5 6 0 -0.653792 0.882706 1.421125 6 6 0 -2.011085 0.744062 1.151670 7 6 0 -2.445810 -0.090659 0.126392 8 6 0 -1.511724 -0.789940 -0.631337 9 1 0 0.587647 -1.201080 -0.942654 10 1 0 -1.840165 -1.440758 -1.433232 11 1 0 -3.503852 -0.191768 -0.082042 12 1 0 -2.731201 1.299639 1.741040 13 1 0 -0.317040 1.548917 2.205772 14 1 0 3.201680 0.071965 2.110918 15 1 0 1.702158 0.539924 2.942520 16 1 0 1.899552 -1.126363 2.336497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391922 0.000000 3 O 2.375075 1.377947 0.000000 4 C 3.434384 2.378708 1.426177 0.000000 5 C 2.413758 1.393849 2.421779 3.023442 0.000000 6 C 2.780253 2.407444 3.680427 4.328485 1.390710 7 C 2.413684 2.786787 4.163569 4.993054 2.415596 8 C 1.390839 2.408130 3.651087 4.626858 2.783234 9 H 1.082971 2.136301 2.576564 3.624243 3.386855 10 H 2.143798 3.387830 4.516609 5.508940 3.866952 11 H 3.395756 3.869893 5.246548 6.051023 3.396594 12 H 3.864018 3.387439 4.559471 5.060317 2.142851 13 H 3.394465 2.150465 2.671251 2.930616 1.083010 14 H 4.232503 3.266354 2.022168 1.088750 3.999722 15 H 3.976939 2.714509 2.096824 1.093684 2.825357 16 H 3.422284 2.670659 2.082036 1.094595 3.375475 6 7 8 9 10 6 C 0.000000 7 C 1.391740 0.000000 8 C 2.404503 1.391281 0.000000 9 H 3.863053 3.402610 2.161785 0.000000 10 H 3.388860 2.149884 1.083731 2.488450 0.000000 11 H 2.150855 1.083107 2.151304 4.301132 2.480634 12 H 1.083785 2.149760 3.388457 4.946773 4.287159 13 H 2.151444 3.397601 3.866098 4.277094 4.949790 14 H 5.342732 5.988233 5.520781 4.216410 6.345828 15 H 4.127589 5.053103 4.986986 4.400887 5.968112 16 H 4.493928 4.983916 4.534096 3.532635 5.319322 11 12 13 14 15 11 H 0.000000 12 H 2.478894 0.000000 13 H 4.291836 2.471091 0.000000 14 H 7.059943 6.069849 3.817299 0.000000 15 H 6.065138 4.655685 2.374452 1.777389 0.000000 16 H 5.993294 5.261552 3.476707 1.783932 1.784024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9106810 1.5505640 1.2408150 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6342909961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.12D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000400 -0.000601 -0.000397 Rot= 1.000000 0.000118 -0.000062 0.000094 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872916407 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000062097 0.000639674 -0.000529917 2 6 -0.000057245 -0.000637754 0.000880748 3 8 0.000127753 -0.000723074 -0.000753284 4 6 -0.000165848 0.000723786 0.000285539 5 6 -0.000067792 -0.000002656 0.000044522 6 6 0.000039695 -0.000016381 0.000036856 7 6 -0.000018876 0.000021846 0.000008390 8 6 0.000038384 -0.000017156 -0.000001433 9 1 0.000011180 0.000011114 -0.000005792 10 1 -0.000010723 0.000011042 0.000003425 11 1 -0.000004875 -0.000008636 -0.000009647 12 1 -0.000018334 -0.000011112 -0.000016262 13 1 0.000072604 0.000003961 0.000007524 14 1 0.000002284 -0.000009195 0.000025189 15 1 -0.000028963 0.000001437 -0.000005394 16 1 0.000018658 0.000013104 0.000029535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880748 RMS 0.000275428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176601 RMS 0.000188151 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 29 out of 43 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= -3.72D-06 DEPred=-3.02D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 1.0624D+00 4.4463D-02 Trust test= 1.23D+00 RLast= 1.48D-02 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00294 0.01798 0.01982 0.02169 0.02202 Eigenvalues --- 0.02252 0.02327 0.02502 0.02721 0.02900 Eigenvalues --- 0.09441 0.10240 0.11848 0.12270 0.12367 Eigenvalues --- 0.13048 0.15779 0.15956 0.18407 0.18815 Eigenvalues --- 0.19445 0.21244 0.21713 0.24027 0.25787 Eigenvalues --- 0.31395 0.32418 0.33972 0.34646 0.35404 Eigenvalues --- 0.35520 0.35692 0.35829 0.35860 0.36144 Eigenvalues --- 0.39765 0.42639 0.45768 0.48287 0.48780 Eigenvalues --- 0.532191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.43626807D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31088 -0.31088 Iteration 1 RMS(Cart)= 0.00123725 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63035 -0.00004 -0.00003 -0.00010 -0.00013 2.63022 R2 2.62831 0.00000 0.00000 0.00003 0.00004 2.62834 R3 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R4 2.60394 -0.00010 0.00003 -0.00006 -0.00003 2.60391 R5 2.63399 0.00000 0.00004 0.00003 0.00007 2.63407 R6 2.69508 0.00004 0.00001 0.00018 0.00020 2.69528 R7 2.05744 0.00000 0.00003 -0.00003 0.00000 2.05744 R8 2.06676 0.00001 0.00005 -0.00009 -0.00003 2.06673 R9 2.06849 -0.00001 0.00003 -0.00005 -0.00002 2.06847 R10 2.62806 -0.00003 -0.00008 -0.00004 -0.00013 2.62793 R11 2.04659 0.00003 0.00008 -0.00002 0.00006 2.04665 R12 2.63001 0.00001 0.00007 -0.00002 0.00005 2.63005 R13 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R14 2.62914 0.00004 0.00006 0.00000 0.00006 2.62920 R15 2.04678 0.00001 0.00002 0.00000 0.00002 2.04680 R16 2.04796 -0.00001 0.00000 -0.00002 -0.00002 2.04793 A1 2.09179 -0.00005 -0.00017 -0.00011 -0.00028 2.09152 A2 2.07387 0.00002 0.00012 -0.00001 0.00011 2.07398 A3 2.11748 0.00003 0.00005 0.00011 0.00017 2.11765 A4 2.06064 0.00005 0.00045 -0.00022 0.00024 2.06088 A5 2.09613 0.00006 0.00020 0.00008 0.00028 2.09641 A6 2.12559 -0.00012 -0.00065 0.00016 -0.00050 2.12509 A7 2.02531 -0.00025 -0.00039 -0.00043 -0.00082 2.02449 A8 1.85468 0.00004 0.00029 0.00000 0.00029 1.85497 A9 1.95405 -0.00005 -0.00048 0.00020 -0.00028 1.95378 A10 1.93179 0.00005 0.00012 0.00011 0.00023 1.93201 A11 1.90341 0.00000 0.00024 -0.00014 0.00010 1.90351 A12 1.91259 -0.00003 -0.00010 -0.00007 -0.00017 1.91243 A13 1.90637 -0.00002 -0.00006 -0.00010 -0.00016 1.90621 A14 2.08858 -0.00001 -0.00003 -0.00001 -0.00004 2.08855 A15 2.09410 -0.00007 -0.00053 -0.00009 -0.00062 2.09348 A16 2.10038 0.00007 0.00056 0.00010 0.00065 2.10103 A17 2.10294 -0.00002 -0.00012 -0.00002 -0.00014 2.10280 A18 2.08519 0.00003 0.00021 0.00010 0.00031 2.08551 A19 2.09500 -0.00001 -0.00009 -0.00009 -0.00017 2.09483 A20 2.08628 0.00001 0.00013 -0.00002 0.00011 2.08639 A21 2.09774 0.00000 0.00001 0.00001 0.00002 2.09776 A22 2.09916 -0.00001 -0.00014 0.00001 -0.00013 2.09903 A23 2.10059 0.00001 -0.00001 0.00007 0.00007 2.10066 A24 2.08662 0.00001 0.00015 0.00003 0.00017 2.08679 A25 2.09596 -0.00002 -0.00014 -0.00010 -0.00024 2.09572 D1 -3.09387 0.00017 -0.00010 -0.00035 -0.00045 -3.09432 D2 0.00492 -0.00016 -0.00008 0.00021 0.00013 0.00504 D3 0.03796 0.00019 -0.00005 -0.00053 -0.00058 0.03738 D4 3.13674 -0.00014 -0.00003 0.00003 0.00000 3.13674 D5 -0.00988 0.00006 0.00013 -0.00017 -0.00004 -0.00992 D6 3.13656 0.00004 0.00003 -0.00014 -0.00011 3.13645 D7 -3.14146 0.00004 0.00008 0.00002 0.00010 -3.14136 D8 0.00498 0.00002 -0.00002 0.00004 0.00003 0.00501 D9 -2.09460 -0.00118 0.00000 0.00000 0.00000 -2.09460 D10 1.09056 -0.00084 -0.00004 -0.00057 -0.00061 1.08995 D11 0.00270 0.00016 0.00001 -0.00011 -0.00009 0.00261 D12 -3.12178 0.00014 0.00004 0.00005 0.00009 -3.12169 D13 3.09986 -0.00018 0.00006 0.00046 0.00052 3.10038 D14 -0.02463 -0.00020 0.00009 0.00062 0.00071 -0.02392 D15 3.11030 0.00001 0.00249 -0.00056 0.00192 3.11222 D16 -1.09645 0.00002 0.00269 -0.00063 0.00207 -1.09438 D17 1.03501 -0.00001 0.00237 -0.00054 0.00183 1.03684 D18 -0.00544 -0.00007 0.00001 -0.00004 -0.00003 -0.00548 D19 -3.13671 -0.00004 0.00014 0.00015 0.00028 -3.13643 D20 3.11898 -0.00005 -0.00003 -0.00020 -0.00023 3.11874 D21 -0.01229 -0.00002 0.00009 -0.00001 0.00008 -0.01221 D22 0.00054 -0.00003 0.00004 0.00009 0.00012 0.00066 D23 -3.13701 0.00002 0.00001 0.00010 0.00011 -3.13690 D24 3.13175 -0.00006 -0.00009 -0.00011 -0.00019 3.13156 D25 -0.00580 -0.00001 -0.00012 -0.00009 -0.00021 -0.00601 D26 0.00715 0.00003 -0.00011 0.00002 -0.00009 0.00707 D27 -3.13931 0.00005 -0.00001 -0.00001 -0.00001 -3.13933 D28 -3.13848 -0.00001 -0.00008 0.00000 -0.00007 -3.13856 D29 -0.00176 0.00001 0.00002 -0.00002 0.00000 -0.00176 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006127 0.001800 NO RMS Displacement 0.001237 0.001200 NO Predicted change in Energy=-3.146477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152659 -0.664344 -0.363287 2 6 0 0.276527 0.174613 0.661019 3 8 0 1.632925 0.315964 0.858238 4 6 0 2.122068 -0.072881 2.140351 5 6 0 -0.653055 0.882745 1.420853 6 6 0 -2.010415 0.744059 1.152107 7 6 0 -2.445453 -0.090711 0.126969 8 6 0 -1.511679 -0.790043 -0.631155 9 1 0 0.587682 -1.201106 -0.943471 10 1 0 -1.840711 -1.440804 -1.432839 11 1 0 -3.503567 -0.191895 -0.081125 12 1 0 -2.730485 1.299677 1.741487 13 1 0 -0.315236 1.548957 2.205086 14 1 0 3.200587 0.073455 2.112829 15 1 0 1.698916 0.539003 2.942005 16 1 0 1.899850 -1.126688 2.335866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391852 0.000000 3 O 2.375170 1.377929 0.000000 4 C 3.434009 2.378171 1.426281 0.000000 5 C 2.413926 1.393888 2.421463 3.021954 0.000000 6 C 2.780517 2.407393 3.680157 4.326828 1.390642 7 C 2.413775 2.786536 4.163328 4.991620 2.415459 8 C 1.390859 2.407895 3.651038 4.625980 2.783199 9 H 1.082974 2.136307 2.576856 3.624526 3.387018 10 H 2.143910 3.387700 4.516792 5.508405 3.866906 11 H 3.395793 3.869654 5.246320 6.049536 3.396499 12 H 3.864277 3.387522 4.559295 5.058684 2.142978 13 H 3.394358 2.150150 2.670131 2.928310 1.083042 14 H 4.233173 3.266207 2.022467 1.088749 3.998042 15 H 3.975089 2.712724 2.096709 1.093667 2.822026 16 H 3.422277 2.670894 2.082277 1.094585 3.375262 6 7 8 9 10 6 C 0.000000 7 C 1.391764 0.000000 8 C 2.404627 1.391312 0.000000 9 H 3.863318 3.402752 2.161905 0.000000 10 H 3.388860 2.149758 1.083719 2.488781 0.000000 11 H 2.150900 1.083119 2.151263 4.301217 2.480321 12 H 1.083781 2.149673 3.388488 4.947035 4.286989 13 H 2.151803 3.397780 3.866091 4.276858 4.949771 14 H 5.341090 5.987349 5.520917 4.218144 6.346607 15 H 4.123703 5.049432 4.984151 4.399971 5.965556 16 H 4.493456 4.983385 4.533771 3.532898 5.319173 11 12 13 14 15 11 H 0.000000 12 H 2.478781 0.000000 13 H 4.292176 2.471942 0.000000 14 H 7.059003 6.067877 3.814004 0.000000 15 H 6.061300 4.651824 2.370626 1.777437 0.000000 16 H 5.992712 5.261229 3.476029 1.783817 1.783901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9092200 1.5511428 1.2411866 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6509184653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.12D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000202 -0.000087 -0.000236 Rot= 1.000000 0.000022 -0.000036 0.000010 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) = -346.872916736 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000022095 0.000656138 -0.000542560 2 6 -0.000061310 -0.000618392 0.000934813 3 8 0.000172504 -0.000783142 -0.000677233 4 6 -0.000130162 0.000757916 0.000278122 5 6 -0.000004605 -0.000007633 0.000004375 6 6 0.000003369 -0.000003232 0.000003869 7 6 -0.000002647 -0.000007800 -0.000007553 8 6 -0.000000411 0.000002014 0.000002222 9 1 0.000003826 0.000005586 -0.000001454 10 1 0.000005197 -0.000000017 -0.000006370 11 1 0.000001782 -0.000005276 -0.000001517 12 1 -0.000003913 -0.000007126 0.000003648 13 1 -0.000002540 0.000001537 0.000003635 14 1 -0.000000671 0.000008455 0.000003027 15 1 0.000000767 -0.000001224 0.000005482 16 1 -0.000003281 0.000002195 -0.000002506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934813 RMS 0.000279751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001163396 RMS 0.000181005 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 29 out of 43 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= -3.29D-07 DEPred=-3.15D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.99D-03 DXMaxT set to 6.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00299 0.01799 0.01979 0.02160 0.02202 Eigenvalues --- 0.02252 0.02322 0.02468 0.02707 0.02891 Eigenvalues --- 0.09423 0.10243 0.11906 0.12305 0.12394 Eigenvalues --- 0.13044 0.15781 0.15956 0.18371 0.18925 Eigenvalues --- 0.19476 0.21378 0.21693 0.24139 0.24816 Eigenvalues --- 0.31472 0.32344 0.33965 0.34626 0.35415 Eigenvalues --- 0.35520 0.35686 0.35823 0.35853 0.36127 Eigenvalues --- 0.39601 0.42646 0.45491 0.48179 0.48748 Eigenvalues --- 0.519461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.65648197D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16813 -0.21880 0.05066 Iteration 1 RMS(Cart)= 0.00023724 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 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 2.63022 0.00000 -0.00002 0.00001 0.00000 2.63021 R2 2.62834 0.00000 0.00001 0.00000 0.00001 2.62835 R3 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R4 2.60391 -0.00002 -0.00001 -0.00001 -0.00002 2.60389 R5 2.63407 0.00000 0.00001 0.00000 0.00000 2.63407 R6 2.69528 0.00000 0.00003 -0.00001 0.00002 2.69530 R7 2.05744 0.00000 -0.00001 0.00001 0.00000 2.05744 R8 2.06673 0.00000 -0.00001 0.00001 0.00000 2.06673 R9 2.06847 0.00000 -0.00001 0.00001 0.00000 2.06846 R10 2.62793 0.00000 -0.00001 0.00000 -0.00001 2.62792 R11 2.04665 0.00000 0.00000 0.00001 0.00001 2.04666 R12 2.63005 0.00000 0.00000 0.00002 0.00002 2.63007 R13 2.04805 0.00000 0.00000 0.00001 0.00001 2.04805 R14 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R15 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R16 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 A1 2.09152 0.00000 -0.00002 0.00001 -0.00001 2.09151 A2 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A3 2.11765 0.00000 0.00002 -0.00001 0.00001 2.11766 A4 2.06088 -0.00001 -0.00003 0.00000 -0.00003 2.06085 A5 2.09641 -0.00001 0.00001 0.00000 0.00002 2.09643 A6 2.12509 0.00000 0.00002 -0.00001 0.00001 2.12510 A7 2.02449 -0.00004 -0.00007 -0.00007 -0.00014 2.02434 A8 1.85497 0.00000 0.00000 0.00001 0.00002 1.85498 A9 1.95378 0.00001 0.00003 -0.00002 0.00002 1.95379 A10 1.93201 -0.00001 0.00002 -0.00005 -0.00003 1.93198 A11 1.90351 0.00000 -0.00002 0.00001 -0.00002 1.90349 A12 1.91243 0.00000 -0.00001 0.00004 0.00003 1.91246 A13 1.90621 0.00000 -0.00002 0.00000 -0.00001 1.90620 A14 2.08855 0.00001 0.00000 -0.00001 -0.00001 2.08854 A15 2.09348 0.00000 -0.00002 0.00001 -0.00001 2.09347 A16 2.10103 0.00000 0.00002 0.00000 0.00002 2.10104 A17 2.10280 0.00000 0.00000 0.00001 0.00000 2.10280 A18 2.08551 0.00000 0.00002 -0.00002 0.00000 2.08551 A19 2.09483 0.00000 -0.00001 0.00001 0.00000 2.09483 A20 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A21 2.09776 0.00000 0.00000 0.00000 0.00000 2.09775 A22 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A23 2.10066 0.00000 0.00001 -0.00001 0.00000 2.10066 A24 2.08679 0.00000 0.00001 -0.00001 0.00000 2.08679 A25 2.09572 0.00000 -0.00002 0.00002 0.00000 2.09573 D1 -3.09432 0.00018 -0.00006 -0.00001 -0.00007 -3.09438 D2 0.00504 -0.00017 0.00003 -0.00001 0.00003 0.00507 D3 0.03738 0.00021 -0.00009 0.00004 -0.00005 0.03732 D4 3.13674 -0.00014 0.00000 0.00003 0.00004 3.13678 D5 -0.00992 0.00007 -0.00003 0.00001 -0.00002 -0.00994 D6 3.13645 0.00004 -0.00002 0.00001 -0.00002 3.13643 D7 -3.14136 0.00004 0.00000 -0.00003 -0.00003 -3.14139 D8 0.00501 0.00002 0.00001 -0.00004 -0.00003 0.00498 D9 -2.09460 -0.00116 0.00000 0.00000 0.00000 -2.09460 D10 1.08995 -0.00081 -0.00010 0.00000 -0.00009 1.08986 D11 0.00261 0.00017 -0.00002 0.00000 -0.00001 0.00259 D12 -3.12169 0.00015 0.00001 0.00002 0.00003 -3.12166 D13 3.10038 -0.00019 0.00008 0.00000 0.00008 3.10046 D14 -0.02392 -0.00021 0.00010 0.00002 0.00012 -0.02380 D15 3.11222 0.00000 -0.00008 -0.00039 -0.00048 3.11175 D16 -1.09438 0.00000 -0.00009 -0.00039 -0.00048 -1.09486 D17 1.03684 0.00000 -0.00008 -0.00043 -0.00051 1.03634 D18 -0.00548 -0.00007 -0.00001 0.00000 -0.00001 -0.00548 D19 -3.13643 -0.00004 0.00003 -0.00003 0.00000 -3.13643 D20 3.11874 -0.00005 -0.00003 -0.00002 -0.00005 3.11870 D21 -0.01221 -0.00002 0.00000 -0.00004 -0.00004 -0.01225 D22 0.00066 -0.00003 0.00001 0.00000 0.00002 0.00068 D23 -3.13690 0.00001 0.00002 -0.00001 0.00001 -3.13689 D24 3.13156 -0.00006 -0.00002 0.00003 0.00001 3.13157 D25 -0.00601 -0.00001 -0.00002 0.00002 0.00000 -0.00601 D26 0.00707 0.00003 0.00000 -0.00001 0.00000 0.00706 D27 -3.13933 0.00006 0.00000 0.00000 0.00000 -3.13933 D28 -3.13856 -0.00001 0.00000 0.00000 0.00000 -3.13855 D29 -0.00176 0.00001 0.00000 0.00001 0.00000 -0.00176 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001265 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-5.294994D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3909 -DE/DX = 0.0 ! ! R3 R(1,9) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3779 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3939 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4263 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0937 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0946 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3906 -DE/DX = 0.0 ! ! R11 R(5,13) 1.083 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3918 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3913 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.8352 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.8302 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.3321 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0798 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.1156 -DE/DX = 0.0 ! ! A6 A(3,2,5) 121.7587 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.9945 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.2817 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.9431 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.6962 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.063 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.574 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.2177 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.665 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.9475 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.38 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.4815 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.4907 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0249 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.5414 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1927 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.2655 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.3587 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.5645 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0762 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.2914 -DE/DX = 0.0002 ! ! D2 D(8,1,2,5) 0.2891 -DE/DX = -0.0002 ! ! D3 D(9,1,2,3) 2.1416 -DE/DX = 0.0002 ! ! D4 D(9,1,2,5) 179.722 -DE/DX = -0.0001 ! ! D5 D(2,1,8,7) -0.5683 -DE/DX = 0.0001 ! ! D6 D(2,1,8,10) 179.7053 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -179.9868 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.2869 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -120.012 -DE/DX = -0.0012 ! ! D10 D(5,2,3,4) 62.4495 -DE/DX = -0.0008 ! ! D11 D(1,2,5,6) 0.1494 -DE/DX = 0.0002 ! ! D12 D(1,2,5,13) -178.8596 -DE/DX = 0.0001 ! ! D13 D(3,2,5,6) 177.6387 -DE/DX = -0.0002 ! ! D14 D(3,2,5,13) -1.3704 -DE/DX = -0.0002 ! ! D15 D(2,3,4,14) 178.3171 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -62.7034 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.4067 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.3138 -DE/DX = -0.0001 ! ! D19 D(2,5,6,12) -179.7041 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 178.6909 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) -0.6993 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.038 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.7313 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.425 -DE/DX = -0.0001 ! ! D25 D(12,6,7,11) -0.3443 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.4048 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.8702 -DE/DX = 0.0001 ! ! D28 D(11,7,8,1) -179.826 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.1011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03867659 RMS(Int)= 0.01146682 Iteration 2 RMS(Cart)= 0.00102206 RMS(Int)= 0.01143858 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.01143858 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01143858 Iteration 1 RMS(Cart)= 0.01591036 RMS(Int)= 0.00468386 Iteration 2 RMS(Cart)= 0.00652834 RMS(Int)= 0.00521900 Iteration 3 RMS(Cart)= 0.00267385 RMS(Int)= 0.00569812 Iteration 4 RMS(Cart)= 0.00109472 RMS(Int)= 0.00592643 Iteration 5 RMS(Cart)= 0.00044814 RMS(Int)= 0.00602453 Iteration 6 RMS(Cart)= 0.00018344 RMS(Int)= 0.00606541 Iteration 7 RMS(Cart)= 0.00007509 RMS(Int)= 0.00608226 Iteration 8 RMS(Cart)= 0.00003074 RMS(Int)= 0.00608918 Iteration 9 RMS(Cart)= 0.00001258 RMS(Int)= 0.00609202 Iteration 10 RMS(Cart)= 0.00000515 RMS(Int)= 0.00609318 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00609365 Iteration 12 RMS(Cart)= 0.00000086 RMS(Int)= 0.00609385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136936 -0.647283 -0.330339 2 6 0 0.273291 0.239284 0.661103 3 8 0 1.625790 0.390191 0.877127 4 6 0 2.120626 -0.113813 2.116678 5 6 0 -0.671704 0.942534 1.406151 6 6 0 -2.025390 0.770589 1.138039 7 6 0 -2.441462 -0.100352 0.135150 8 6 0 -1.492573 -0.806347 -0.597845 9 1 0 0.615005 -1.192157 -0.887633 10 1 0 -1.807198 -1.490101 -1.377635 11 1 0 -3.496925 -0.228429 -0.071703 12 1 0 -2.757730 1.326332 1.712011 13 1 0 -0.348822 1.632306 2.176229 14 1 0 3.195767 0.057811 2.108287 15 1 0 1.682519 0.406207 2.973754 16 1 0 1.921035 -1.186773 2.205559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391849 0.000000 3 O 2.375190 1.377930 0.000000 4 C 3.371806 2.378240 1.426665 0.000000 5 C 2.414310 1.393798 2.421451 3.068848 0.000000 6 C 2.780783 2.407008 3.680203 4.350788 1.390653 7 C 2.413846 2.786012 4.163376 4.973860 2.415595 8 C 1.390903 2.407607 3.651223 4.572029 2.783597 9 H 1.082997 2.136440 2.576798 3.529251 3.387326 10 H 2.144049 3.387574 4.517173 5.434354 3.867367 11 H 3.395858 3.869146 5.246444 6.029845 3.396628 12 H 3.864571 3.387207 4.559456 5.102561 2.142978 13 H 3.394746 2.150149 2.670132 3.025005 1.083078 14 H 4.189387 3.266212 2.022638 1.088785 4.029028 15 H 3.916285 2.713326 2.097456 1.094046 2.878783 16 H 3.310148 2.670963 2.082959 1.094979 3.448956 6 7 8 9 10 6 C 0.000000 7 C 1.391920 0.000000 8 C 2.404977 1.391438 0.000000 9 H 3.863601 3.402957 2.162108 0.000000 10 H 3.389239 2.149933 1.083781 2.489165 0.000000 11 H 2.151029 1.083141 2.151335 4.301451 2.480414 12 H 1.083797 2.149871 3.388861 4.947351 4.287391 13 H 2.152040 3.398125 3.866611 4.277126 4.950377 14 H 5.358164 5.974666 5.481830 4.147082 6.291053 15 H 4.153458 5.032046 4.930296 4.313312 5.891408 16 H 4.532675 4.949574 4.433568 3.357616 5.179866 11 12 13 14 15 11 H 0.000000 12 H 2.478977 0.000000 13 H 4.292561 2.472237 0.000000 14 H 7.044602 6.100025 3.879145 0.000000 15 H 6.041871 4.706849 2.503140 1.777733 0.000000 16 H 5.954716 5.333866 3.619436 1.784206 1.784544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8699708 1.5520506 1.2501784 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6908535412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.14D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000637 0.031420 0.008353 Rot= 0.999998 0.001308 0.000193 -0.001787 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872553071 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000671847 0.001769329 -0.001310648 2 6 -0.000443436 -0.005325606 0.003678253 3 8 0.001101629 0.002042281 -0.000908676 4 6 -0.000465961 0.000336255 0.000084993 5 6 0.000625291 0.001134853 -0.000999223 6 6 -0.000212519 0.000112456 -0.000214096 7 6 0.000291194 -0.000130196 0.000190695 8 6 -0.000200779 -0.000191254 -0.000251616 9 1 -0.000018460 0.000062702 -0.000087368 10 1 -0.000053491 0.000024584 0.000006865 11 1 0.000012510 0.000042117 -0.000045272 12 1 -0.000012995 -0.000048589 0.000006933 13 1 0.000450687 0.000020229 0.000057945 14 1 0.000045225 -0.000075064 -0.000014414 15 1 -0.000473309 0.000091361 -0.000232337 16 1 0.000026260 0.000134542 0.000037966 ------------------------------------------------------------------- Cartesian Forces: Max 0.005325606 RMS 0.001094857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317131 RMS 0.000604629 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 30 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00299 0.01799 0.01979 0.02160 0.02202 Eigenvalues --- 0.02253 0.02321 0.02469 0.02707 0.02891 Eigenvalues --- 0.09422 0.10243 0.11903 0.12304 0.12394 Eigenvalues --- 0.13043 0.15781 0.15956 0.18370 0.18931 Eigenvalues --- 0.19477 0.21364 0.21690 0.24147 0.24824 Eigenvalues --- 0.31474 0.32345 0.33965 0.34626 0.35415 Eigenvalues --- 0.35521 0.35686 0.35823 0.35853 0.36127 Eigenvalues --- 0.39598 0.42648 0.45484 0.48178 0.48749 Eigenvalues --- 0.519381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.84948246D-04 EMin= 2.99264823D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03147829 RMS(Int)= 0.00106288 Iteration 2 RMS(Cart)= 0.00114133 RMS(Int)= 0.00010856 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00010855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010855 Iteration 1 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000232 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63021 0.00026 0.00000 -0.00120 -0.00117 2.62905 R2 2.62843 0.00011 0.00000 0.00108 0.00107 2.62950 R3 2.04657 0.00000 0.00000 0.00010 0.00010 2.04666 R4 2.60391 0.00035 0.00000 0.00298 0.00298 2.60689 R5 2.63390 -0.00066 0.00000 -0.00055 -0.00052 2.63337 R6 2.69601 -0.00058 0.00000 0.00006 0.00006 2.69606 R7 2.05751 0.00003 0.00000 0.00010 0.00010 2.05760 R8 2.06745 0.00005 0.00000 -0.00023 -0.00023 2.06722 R9 2.06921 -0.00013 0.00000 -0.00011 -0.00011 2.06910 R10 2.62795 0.00014 0.00000 -0.00068 -0.00068 2.62727 R11 2.04672 0.00019 0.00000 0.00059 0.00059 2.04731 R12 2.63035 -0.00002 0.00000 0.00062 0.00059 2.63094 R13 2.04808 -0.00001 0.00000 -0.00001 -0.00001 2.04807 R14 2.62944 -0.00008 0.00000 -0.00070 -0.00073 2.62871 R15 2.04684 -0.00001 0.00000 0.00004 0.00004 2.04688 R16 2.04805 -0.00001 0.00000 -0.00009 -0.00009 2.04796 A1 2.09105 0.00004 0.00000 -0.00063 -0.00058 2.09047 A2 2.07417 0.00002 0.00000 0.00131 0.00128 2.07545 A3 2.11789 -0.00006 0.00000 -0.00066 -0.00068 2.11721 A4 2.06091 0.00210 0.00000 0.01036 0.00992 2.07083 A5 2.09708 0.00007 0.00000 0.00114 0.00084 2.09792 A6 2.12519 -0.00216 0.00000 -0.01136 -0.01177 2.11342 A7 2.02414 -0.00232 0.00000 -0.01132 -0.01132 2.01282 A8 1.85472 0.00023 0.00000 0.00256 0.00256 1.85728 A9 1.95394 -0.00074 0.00000 -0.00465 -0.00465 1.94930 A10 1.93208 0.00012 0.00000 0.00043 0.00043 1.93251 A11 1.90344 0.00036 0.00000 0.00343 0.00343 1.90687 A12 1.91248 0.00000 0.00000 -0.00039 -0.00039 1.91209 A13 1.90623 0.00005 0.00000 -0.00117 -0.00118 1.90505 A14 2.08810 0.00005 0.00000 0.00064 0.00069 2.08879 A15 2.09356 -0.00045 0.00000 -0.00486 -0.00488 2.08868 A16 2.10135 0.00040 0.00000 0.00425 0.00423 2.10558 A17 2.10279 -0.00006 0.00000 -0.00149 -0.00150 2.10128 A18 2.08547 0.00005 0.00000 0.00155 0.00155 2.08702 A19 2.09490 0.00001 0.00000 -0.00008 -0.00008 2.09482 A20 2.08654 0.00015 0.00000 0.00132 0.00127 2.08781 A21 2.09771 -0.00007 0.00000 -0.00054 -0.00053 2.09718 A22 2.09893 -0.00008 0.00000 -0.00076 -0.00075 2.09818 A23 2.10055 -0.00023 0.00000 -0.00047 -0.00049 2.10005 A24 2.08687 0.00018 0.00000 0.00082 0.00082 2.08769 A25 2.09574 0.00005 0.00000 -0.00031 -0.00030 2.09544 D1 -3.11799 0.00081 0.00000 0.02422 0.02453 -3.09346 D2 0.02663 -0.00077 0.00000 -0.02620 -0.02623 0.00039 D3 0.01065 0.00088 0.00000 0.02593 0.02619 0.03684 D4 -3.12792 -0.00070 0.00000 -0.02449 -0.02457 3.13070 D5 -0.01841 0.00030 0.00000 0.01128 0.01134 -0.00707 D6 3.13063 0.00019 0.00000 0.00512 0.00511 3.13574 D7 3.13647 0.00023 0.00000 0.00951 0.00962 -3.13709 D8 0.00232 0.00012 0.00000 0.00334 0.00340 0.00572 D9 -1.94501 -0.00169 0.00000 0.00000 0.00000 -1.94501 D10 1.19351 -0.00008 0.00000 0.05130 0.05126 1.24476 D11 -0.01906 0.00075 0.00000 0.02512 0.02511 0.00605 D12 -3.14058 0.00066 0.00000 0.02296 0.02290 -3.11768 D13 3.12567 -0.00090 0.00000 -0.02724 -0.02695 3.09872 D14 0.00415 -0.00098 0.00000 -0.02940 -0.02916 -0.02502 D15 3.11174 0.00012 0.00000 0.05117 0.05118 -3.12027 D16 -1.09501 0.00029 0.00000 0.05434 0.05434 -1.04067 D17 1.03640 -0.00008 0.00000 0.04989 0.04989 1.08630 D18 0.00323 -0.00026 0.00000 -0.00917 -0.00911 -0.00589 D19 -3.13066 -0.00020 0.00000 -0.00541 -0.00540 -3.13607 D20 3.12466 -0.00018 0.00000 -0.00711 -0.00699 3.11767 D21 -0.00923 -0.00013 0.00000 -0.00334 -0.00328 -0.01251 D22 0.00495 -0.00021 0.00000 -0.00565 -0.00568 -0.00072 D23 -3.13837 0.00006 0.00000 0.00239 0.00237 -3.13600 D24 3.13881 -0.00026 0.00000 -0.00943 -0.00940 3.12941 D25 -0.00452 0.00000 0.00000 -0.00138 -0.00135 -0.00587 D26 0.00266 0.00019 0.00000 0.00461 0.00458 0.00723 D27 3.13677 0.00030 0.00000 0.01081 0.01083 -3.13559 D28 -3.13721 -0.00008 0.00000 -0.00345 -0.00347 -3.14068 D29 -0.00309 0.00003 0.00000 0.00276 0.00278 -0.00031 Item Value Threshold Converged? Maximum Force 0.002317 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.127818 0.001800 NO RMS Displacement 0.031582 0.001200 NO Predicted change in Energy=-1.449885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140769 -0.657468 -0.322927 2 6 0 0.271199 0.220735 0.674353 3 8 0 1.623364 0.398395 0.882032 4 6 0 2.124468 -0.117169 2.114326 5 6 0 -0.670069 0.944688 1.403606 6 6 0 -2.024149 0.779938 1.134835 7 6 0 -2.442830 -0.097487 0.138268 8 6 0 -1.497468 -0.811066 -0.591196 9 1 0 0.608958 -1.201913 -0.883712 10 1 0 -1.815238 -1.491781 -1.372304 11 1 0 -3.498520 -0.219026 -0.071451 12 1 0 -2.754562 1.347637 1.699478 13 1 0 -0.338819 1.642724 2.163045 14 1 0 3.187239 0.118560 2.137002 15 1 0 1.633814 0.345733 2.975520 16 1 0 1.988674 -1.202498 2.164057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391232 0.000000 3 O 2.383052 1.379509 0.000000 4 C 3.370967 2.371140 1.426695 0.000000 5 C 2.414120 1.393522 2.414604 3.072800 0.000000 6 C 2.781785 2.406943 3.676117 4.356057 1.390292 7 C 2.413663 2.784709 4.163295 4.976485 2.414516 8 C 1.391472 2.407158 3.656883 4.573813 2.783253 9 H 1.083047 2.136721 2.589954 3.530109 3.387570 10 H 2.145022 3.387439 4.525350 5.437595 3.866972 11 H 3.395580 3.867867 5.246336 6.033738 3.395608 12 H 3.865551 3.387627 4.553627 5.111036 2.143599 13 H 3.392664 2.147180 2.653208 3.027768 1.083388 14 H 4.210594 3.263904 2.024589 1.088836 4.012379 15 H 3.877539 2.677259 2.094176 1.093926 2.852637 16 H 3.319138 2.682262 2.083242 1.094922 3.501087 6 7 8 9 10 6 C 0.000000 7 C 1.392233 0.000000 8 C 2.405799 1.391051 0.000000 9 H 3.864650 3.402589 2.162258 0.000000 10 H 3.389705 2.149362 1.083735 2.489874 0.000000 11 H 2.151005 1.083160 2.150548 4.300838 2.479024 12 H 1.083793 2.150101 3.389317 4.948368 4.287245 13 H 2.154520 3.399253 3.866446 4.274690 4.950115 14 H 5.347927 5.978235 5.500341 4.185199 6.319273 15 H 4.117930 4.986529 4.885138 4.282430 5.846024 16 H 4.592614 4.996309 4.460698 3.345521 5.201855 11 12 13 14 15 11 H 0.000000 12 H 2.478729 0.000000 13 H 4.294508 2.477456 0.000000 14 H 7.049156 6.083343 3.841463 0.000000 15 H 5.995318 4.678669 2.496714 1.779845 0.000000 16 H 6.006164 5.405304 3.675937 1.783952 1.783652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8790642 1.5506434 1.2495731 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6900761943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.15D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.001824 -0.005981 0.005042 Rot= 0.999999 0.001294 -0.000075 0.000613 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872688557 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000115202 0.000263825 -0.000309861 2 6 -0.000089899 -0.000226790 0.000309115 3 8 0.000053420 -0.000264613 -0.000265667 4 6 0.000011182 0.000282664 0.000122378 5 6 0.000209596 -0.000028525 0.000116493 6 6 -0.000173408 -0.000070621 -0.000092087 7 6 0.000003913 0.000085058 0.000065273 8 6 0.000080421 -0.000049221 -0.000019521 9 1 -0.000000342 -0.000010511 -0.000026703 10 1 0.000040328 -0.000000232 0.000004263 11 1 -0.000007128 0.000002636 0.000005301 12 1 0.000021569 -0.000011520 -0.000003289 13 1 0.000027549 -0.000035826 0.000006528 14 1 0.000000096 -0.000026069 0.000010346 15 1 -0.000061107 0.000071310 0.000020795 16 1 -0.000000987 0.000018435 0.000056636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309861 RMS 0.000121953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650763 RMS 0.000113694 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 30 out of 43 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=-1.45D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.0624D+00 3.9334D-01 Trust test= 9.34D-01 RLast= 1.31D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.01799 0.01978 0.02168 0.02202 Eigenvalues --- 0.02256 0.02328 0.02548 0.02708 0.02905 Eigenvalues --- 0.09428 0.10240 0.11872 0.12306 0.12371 Eigenvalues --- 0.13045 0.15785 0.15956 0.18293 0.18908 Eigenvalues --- 0.19448 0.21291 0.21685 0.24024 0.24654 Eigenvalues --- 0.31289 0.32133 0.33960 0.34627 0.35417 Eigenvalues --- 0.35523 0.35685 0.35818 0.35854 0.36130 Eigenvalues --- 0.39607 0.42649 0.45490 0.48165 0.48699 Eigenvalues --- 0.519381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45736961D-06 EMin= 3.18650776D-03 Quartic linear search produced a step of -0.04771. Iteration 1 RMS(Cart)= 0.00583676 RMS(Int)= 0.00003662 Iteration 2 RMS(Cart)= 0.00003750 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62905 0.00008 0.00006 0.00014 0.00020 2.62924 R2 2.62950 -0.00007 -0.00005 -0.00017 -0.00022 2.62928 R3 2.04666 0.00002 0.00000 0.00004 0.00004 2.04670 R4 2.60689 0.00001 -0.00014 0.00005 -0.00010 2.60680 R5 2.63337 -0.00010 0.00002 -0.00021 -0.00018 2.63319 R6 2.69606 0.00003 0.00000 0.00011 0.00011 2.69617 R7 2.05760 0.00000 0.00000 0.00004 0.00004 2.05764 R8 2.06722 0.00007 0.00001 0.00025 0.00026 2.06748 R9 2.06910 -0.00001 0.00001 -0.00013 -0.00013 2.06898 R10 2.62727 0.00012 0.00003 0.00024 0.00027 2.62754 R11 2.04731 -0.00001 -0.00003 0.00002 -0.00001 2.04730 R12 2.63094 -0.00007 -0.00003 -0.00017 -0.00020 2.63074 R13 2.04807 -0.00002 0.00000 -0.00004 -0.00004 2.04803 R14 2.62871 0.00008 0.00003 0.00021 0.00025 2.62895 R15 2.04688 0.00001 0.00000 0.00002 0.00002 2.04689 R16 2.04796 -0.00002 0.00000 -0.00004 -0.00003 2.04793 A1 2.09047 -0.00001 0.00003 -0.00013 -0.00010 2.09037 A2 2.07545 0.00003 -0.00006 0.00026 0.00020 2.07565 A3 2.11721 -0.00002 0.00003 -0.00013 -0.00010 2.11711 A4 2.07083 0.00017 -0.00047 0.00112 0.00066 2.07150 A5 2.09792 0.00003 -0.00004 0.00018 0.00015 2.09807 A6 2.11342 -0.00020 0.00056 -0.00127 -0.00069 2.11273 A7 2.01282 -0.00002 0.00054 -0.00050 0.00004 2.01286 A8 1.85728 0.00004 -0.00012 0.00035 0.00023 1.85751 A9 1.94930 -0.00012 0.00022 -0.00106 -0.00084 1.94846 A10 1.93251 0.00009 -0.00002 0.00060 0.00058 1.93308 A11 1.90687 0.00002 -0.00016 0.00018 0.00002 1.90688 A12 1.91209 -0.00002 0.00002 -0.00007 -0.00005 1.91204 A13 1.90505 -0.00001 0.00006 0.00002 0.00007 1.90512 A14 2.08879 -0.00002 -0.00003 -0.00003 -0.00007 2.08872 A15 2.08868 -0.00003 0.00023 -0.00062 -0.00038 2.08829 A16 2.10558 0.00005 -0.00020 0.00066 0.00046 2.10604 A17 2.10128 0.00000 0.00007 -0.00013 -0.00006 2.10123 A18 2.08702 -0.00001 -0.00007 0.00009 0.00002 2.08704 A19 2.09482 0.00002 0.00000 0.00004 0.00005 2.09487 A20 2.08781 0.00001 -0.00006 0.00013 0.00008 2.08789 A21 2.09718 -0.00002 0.00003 -0.00008 -0.00006 2.09712 A22 2.09818 0.00001 0.00004 -0.00005 -0.00001 2.09817 A23 2.10005 0.00000 0.00002 -0.00002 0.00001 2.10006 A24 2.08769 -0.00003 -0.00004 -0.00005 -0.00009 2.08760 A25 2.09544 0.00003 0.00001 0.00007 0.00009 2.09552 D1 -3.09346 0.00007 -0.00117 -0.00042 -0.00161 -3.09507 D2 0.00039 -0.00006 0.00125 0.00004 0.00129 0.00169 D3 0.03684 0.00007 -0.00125 -0.00041 -0.00167 0.03517 D4 3.13070 -0.00005 0.00117 0.00005 0.00123 3.13193 D5 -0.00707 0.00003 -0.00054 0.00030 -0.00025 -0.00732 D6 3.13574 0.00002 -0.00024 0.00020 -0.00004 3.13570 D7 -3.13709 0.00002 -0.00046 0.00028 -0.00019 -3.13728 D8 0.00572 0.00001 -0.00016 0.00019 0.00002 0.00574 D9 -1.94501 -0.00065 0.00000 0.00000 0.00000 -1.94501 D10 1.24476 -0.00053 -0.00245 -0.00051 -0.00295 1.24181 D11 0.00605 0.00005 -0.00120 -0.00035 -0.00155 0.00450 D12 -3.11768 0.00003 -0.00109 -0.00088 -0.00197 -3.11965 D13 3.09872 -0.00007 0.00129 0.00019 0.00146 3.10018 D14 -0.02502 -0.00008 0.00139 -0.00034 0.00104 -0.02397 D15 -3.12027 -0.00002 -0.00244 -0.01138 -0.01382 -3.13409 D16 -1.04067 -0.00004 -0.00259 -0.01154 -0.01413 -1.05480 D17 1.08630 -0.00007 -0.00238 -0.01183 -0.01421 1.07209 D18 -0.00589 -0.00002 0.00043 0.00034 0.00077 -0.00512 D19 -3.13607 -0.00001 0.00026 0.00001 0.00026 -3.13581 D20 3.11767 0.00000 0.00033 0.00085 0.00118 3.11885 D21 -0.01251 0.00000 0.00016 0.00052 0.00068 -0.01184 D22 -0.00072 -0.00001 0.00027 0.00000 0.00027 -0.00046 D23 -3.13600 0.00000 -0.00011 -0.00017 -0.00028 -3.13628 D24 3.12941 -0.00001 0.00045 0.00033 0.00078 3.13018 D25 -0.00587 0.00000 0.00006 0.00016 0.00023 -0.00565 D26 0.00723 0.00000 -0.00022 -0.00031 -0.00053 0.00670 D27 -3.13559 0.00001 -0.00052 -0.00022 -0.00074 -3.13633 D28 -3.14068 -0.00001 0.00017 -0.00015 0.00002 -3.14066 D29 -0.00031 0.00001 -0.00013 -0.00006 -0.00019 -0.00050 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.025996 0.001800 NO RMS Displacement 0.005838 0.001200 NO Predicted change in Energy=-1.573364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140098 -0.656251 -0.324721 2 6 0 0.271616 0.221845 0.672903 3 8 0 1.623488 0.399635 0.882035 4 6 0 2.123397 -0.115918 2.114887 5 6 0 -0.669782 0.943536 1.404040 6 6 0 -2.023993 0.778100 1.135610 7 6 0 -2.442341 -0.098389 0.138227 8 6 0 -1.496706 -0.810720 -0.592353 9 1 0 0.609693 -1.199854 -0.886276 10 1 0 -1.814261 -1.491253 -1.373681 11 1 0 -3.498051 -0.220644 -0.071022 12 1 0 -2.754605 1.344220 1.701540 13 1 0 -0.338309 1.639981 2.164835 14 1 0 3.188996 0.107230 2.132469 15 1 0 1.641332 0.357678 2.975292 16 1 0 1.974918 -1.199197 2.171149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391335 0.000000 3 O 2.383567 1.379457 0.000000 4 C 3.371506 2.371180 1.426754 0.000000 5 C 2.414228 1.393425 2.414002 3.070765 0.000000 6 C 2.781904 2.406936 3.675820 4.354204 1.390435 7 C 2.413681 2.784599 4.163201 4.975284 2.414509 8 C 1.391356 2.407078 3.657101 4.573515 2.783307 9 H 1.083068 2.136952 2.590960 3.531741 3.387732 10 H 2.144847 3.387343 4.525686 5.437537 3.867010 11 H 3.395581 3.867766 5.246259 6.032400 3.395619 12 H 3.865652 3.387601 4.553189 5.108597 2.143721 13 H 3.392618 2.146854 2.651920 3.024181 1.083383 14 H 4.207558 3.264135 2.024821 1.088855 4.014995 15 H 3.884795 2.682456 2.093754 1.094064 2.855401 16 H 3.316240 2.676815 2.083646 1.094855 3.489155 6 7 8 9 10 6 C 0.000000 7 C 1.392128 0.000000 8 C 2.405875 1.391182 0.000000 9 H 3.864794 3.402609 2.162113 0.000000 10 H 3.389763 2.149517 1.083716 2.489585 0.000000 11 H 2.150883 1.083169 2.150665 4.300821 2.479218 12 H 1.083772 2.150018 3.389398 4.948496 4.287323 13 H 2.154919 3.399415 3.866510 4.274652 4.950168 14 H 5.349678 5.977561 5.497552 4.180203 6.315126 15 H 4.122596 4.993328 4.892905 4.289743 5.854335 16 H 4.579665 4.985652 4.454214 3.348385 5.197018 11 12 13 14 15 11 H 0.000000 12 H 2.478606 0.000000 13 H 4.294759 2.478025 0.000000 14 H 7.048367 6.086233 3.846070 0.000000 15 H 6.002312 4.681877 2.494017 1.779983 0.000000 16 H 5.994855 5.390537 3.662239 1.783881 1.783756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8776051 1.5511036 1.2498601 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7000902489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.15D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000420 0.001201 -0.000484 Rot= 1.000000 -0.000249 0.000019 -0.000229 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872689957 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000019493 0.000364850 -0.000323369 2 6 -0.000112512 -0.000343922 0.000601506 3 8 0.000212198 -0.000430292 -0.000494156 4 6 -0.000116956 0.000429038 0.000210750 5 6 0.000065767 -0.000014783 0.000018524 6 6 -0.000058880 -0.000023746 -0.000022939 7 6 0.000011966 0.000006586 0.000003149 8 6 -0.000010654 0.000011351 0.000009435 9 1 0.000004298 0.000002094 -0.000007497 10 1 0.000023402 0.000000754 -0.000004741 11 1 0.000000164 0.000000529 -0.000000828 12 1 0.000009529 -0.000004525 0.000002344 13 1 -0.000026475 -0.000004188 -0.000011535 14 1 -0.000027645 0.000017807 -0.000007591 15 1 0.000007117 -0.000013550 0.000023910 16 1 -0.000000812 0.000001996 0.000003038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601506 RMS 0.000174457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681799 RMS 0.000106961 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 30 out of 43 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= -1.40D-06 DEPred=-1.57D-06 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 1.0624D+00 7.5100D-02 Trust test= 8.90D-01 RLast= 2.50D-02 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.01799 0.01977 0.02158 0.02202 Eigenvalues --- 0.02249 0.02318 0.02508 0.02706 0.02886 Eigenvalues --- 0.09434 0.10227 0.11911 0.12302 0.12455 Eigenvalues --- 0.13023 0.15760 0.15956 0.18466 0.18951 Eigenvalues --- 0.19645 0.21092 0.21694 0.24238 0.24804 Eigenvalues --- 0.30672 0.32038 0.33961 0.34611 0.35395 Eigenvalues --- 0.35520 0.35686 0.35825 0.35869 0.36207 Eigenvalues --- 0.39569 0.42652 0.45509 0.48184 0.48660 Eigenvalues --- 0.519361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.65431864D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90067 0.09933 Iteration 1 RMS(Cart)= 0.00073471 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000006 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 2.62924 -0.00001 -0.00002 0.00002 0.00000 2.62924 R2 2.62928 0.00000 0.00002 -0.00005 -0.00003 2.62926 R3 2.04670 0.00000 0.00000 0.00001 0.00001 2.04671 R4 2.60680 0.00003 0.00001 0.00013 0.00014 2.60694 R5 2.63319 -0.00002 0.00002 -0.00010 -0.00008 2.63311 R6 2.69617 -0.00001 -0.00001 -0.00003 -0.00004 2.69613 R7 2.05764 -0.00002 0.00000 -0.00005 -0.00006 2.05758 R8 2.06748 0.00001 -0.00003 0.00004 0.00001 2.06749 R9 2.06898 0.00000 0.00001 0.00000 0.00001 2.06899 R10 2.62754 0.00003 -0.00003 0.00013 0.00010 2.62764 R11 2.04730 -0.00002 0.00000 -0.00005 -0.00005 2.04724 R12 2.63074 -0.00003 0.00002 -0.00009 -0.00007 2.63067 R13 2.04803 -0.00001 0.00000 -0.00002 -0.00002 2.04802 R14 2.62895 0.00000 -0.00002 0.00004 0.00002 2.62897 R15 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R16 2.04793 -0.00001 0.00000 -0.00002 -0.00001 2.04791 A1 2.09037 0.00000 0.00001 -0.00002 -0.00001 2.09036 A2 2.07565 0.00001 -0.00002 0.00007 0.00005 2.07570 A3 2.11711 -0.00001 0.00001 -0.00005 -0.00004 2.11707 A4 2.07150 -0.00002 -0.00007 -0.00004 -0.00011 2.07139 A5 2.09807 0.00000 -0.00001 0.00003 0.00002 2.09809 A6 2.11273 0.00002 0.00007 0.00003 0.00010 2.11282 A7 2.01286 -0.00005 0.00000 -0.00016 -0.00016 2.01269 A8 1.85751 -0.00004 -0.00002 -0.00014 -0.00016 1.85734 A9 1.94846 0.00004 0.00008 0.00017 0.00026 1.94871 A10 1.93308 0.00000 -0.00006 0.00005 0.00000 1.93308 A11 1.90688 -0.00001 0.00000 -0.00006 -0.00006 1.90682 A12 1.91204 0.00001 0.00000 0.00005 0.00006 1.91210 A13 1.90512 -0.00001 -0.00001 -0.00008 -0.00008 1.90504 A14 2.08872 0.00000 0.00001 -0.00003 -0.00002 2.08870 A15 2.08829 0.00002 0.00004 0.00013 0.00016 2.08846 A16 2.10604 -0.00002 -0.00005 -0.00010 -0.00014 2.10589 A17 2.10123 0.00000 0.00001 0.00001 0.00002 2.10124 A18 2.08704 -0.00001 0.00000 -0.00011 -0.00011 2.08693 A19 2.09487 0.00001 0.00000 0.00010 0.00009 2.09496 A20 2.08789 -0.00001 -0.00001 -0.00002 -0.00003 2.08786 A21 2.09712 0.00000 0.00001 -0.00004 -0.00004 2.09708 A22 2.09817 0.00001 0.00000 0.00006 0.00006 2.09823 A23 2.10006 0.00001 0.00000 0.00003 0.00002 2.10009 A24 2.08760 -0.00002 0.00001 -0.00014 -0.00013 2.08747 A25 2.09552 0.00001 -0.00001 0.00012 0.00011 2.09563 D1 -3.09507 0.00011 0.00016 -0.00010 0.00006 -3.09501 D2 0.00169 -0.00009 -0.00013 0.00039 0.00027 0.00195 D3 0.03517 0.00012 0.00017 -0.00029 -0.00012 0.03505 D4 3.13193 -0.00008 -0.00012 0.00020 0.00008 3.13201 D5 -0.00732 0.00004 0.00002 -0.00014 -0.00011 -0.00743 D6 3.13570 0.00002 0.00000 -0.00015 -0.00015 3.13556 D7 -3.13728 0.00003 0.00002 0.00005 0.00007 -3.13721 D8 0.00574 0.00001 0.00000 0.00004 0.00004 0.00578 D9 -1.94501 -0.00068 0.00000 0.00000 0.00000 -1.94501 D10 1.24181 -0.00048 0.00029 -0.00050 -0.00021 1.24160 D11 0.00450 0.00009 0.00015 -0.00040 -0.00025 0.00425 D12 -3.11965 0.00009 0.00020 -0.00020 0.00000 -3.11966 D13 3.10018 -0.00011 -0.00014 0.00010 -0.00004 3.10013 D14 -0.02397 -0.00012 -0.00010 0.00031 0.00020 -0.02377 D15 -3.13409 0.00001 0.00137 0.00064 0.00201 -3.13208 D16 -1.05480 0.00000 0.00140 0.00057 0.00197 -1.05283 D17 1.07209 0.00001 0.00141 0.00063 0.00204 1.07413 D18 -0.00512 -0.00004 -0.00008 0.00015 0.00007 -0.00504 D19 -3.13581 -0.00002 -0.00003 0.00014 0.00011 -3.13569 D20 3.11885 -0.00003 -0.00012 -0.00005 -0.00017 3.11868 D21 -0.01184 -0.00002 -0.00007 -0.00007 -0.00013 -0.01197 D22 -0.00046 -0.00002 -0.00003 0.00010 0.00008 -0.00038 D23 -3.13628 0.00001 0.00003 0.00003 0.00006 -3.13623 D24 3.13018 -0.00003 -0.00008 0.00012 0.00004 3.13022 D25 -0.00565 -0.00001 -0.00002 0.00004 0.00002 -0.00563 D26 0.00670 0.00002 0.00005 -0.00011 -0.00006 0.00664 D27 -3.13633 0.00003 0.00007 -0.00010 -0.00002 -3.13635 D28 -3.14066 -0.00001 0.00000 -0.00004 -0.00004 -3.14070 D29 -0.00050 0.00001 0.00002 -0.00002 0.00000 -0.00050 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002938 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-5.612590D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140173 -0.656450 -0.324574 2 6 0 0.271639 0.221820 0.672856 3 8 0 1.623634 0.399428 0.881845 4 6 0 2.123335 -0.116010 2.114802 5 6 0 -0.669642 0.943577 1.404001 6 6 0 -2.023921 0.778252 1.135567 7 6 0 -2.442364 -0.098229 0.138270 8 6 0 -1.496786 -0.810768 -0.592198 9 1 0 0.609524 -1.200196 -0.886127 10 1 0 -1.814284 -1.491361 -1.373488 11 1 0 -3.498096 -0.220314 -0.070968 12 1 0 -2.754384 1.344552 1.701492 13 1 0 -0.338251 1.640172 2.164655 14 1 0 3.188544 0.108784 2.133176 15 1 0 1.640069 0.356293 2.975253 16 1 0 1.976450 -1.199551 2.170370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391336 0.000000 3 O 2.383556 1.379532 0.000000 4 C 3.371365 2.371099 1.426730 0.000000 5 C 2.414207 1.393383 2.414096 3.070616 0.000000 6 C 2.781885 2.406930 3.675940 4.354117 1.390489 7 C 2.413694 2.784606 4.163281 4.975199 2.414535 8 C 1.391343 2.407058 3.657102 4.573381 2.783290 9 H 1.083073 2.136990 2.590934 3.531665 3.387730 10 H 2.144748 3.387269 4.525581 5.437334 3.866985 11 H 3.395612 3.867773 5.246337 6.032326 3.395634 12 H 3.865624 3.387541 4.553254 5.108444 2.143695 13 H 3.392634 2.146893 2.652176 3.024246 1.083355 14 H 4.207906 3.263992 2.024660 1.088825 4.014247 15 H 3.883783 2.681737 2.093917 1.094071 2.854558 16 H 3.316595 2.677541 2.083629 1.094862 3.490290 6 7 8 9 10 6 C 0.000000 7 C 1.392090 0.000000 8 C 2.405831 1.391191 0.000000 9 H 3.864781 3.402608 2.162080 0.000000 10 H 3.389756 2.149584 1.083709 2.489406 0.000000 11 H 2.150826 1.083169 2.150712 4.300837 2.479384 12 H 1.083764 2.150032 3.389391 4.948473 4.287387 13 H 2.154857 3.399348 3.866464 4.274721 4.950114 14 H 5.349130 5.977427 5.497777 4.181024 6.315492 15 H 4.121567 4.992126 4.891687 4.288932 5.853027 16 H 4.580992 4.986809 4.454919 3.348233 5.197475 11 12 13 14 15 11 H 0.000000 12 H 2.478614 0.000000 13 H 4.294652 2.477823 0.000000 14 H 7.048242 6.085381 3.845052 0.000000 15 H 6.001057 4.680848 2.493826 1.779924 0.000000 16 H 5.996096 5.391947 3.663591 1.783899 1.783715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8775970 1.5511304 1.2498802 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7009058232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.15D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000005 -0.000170 -0.000023 Rot= 1.000000 0.000033 -0.000010 0.000030 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) = -346.872690014 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000011129 0.000380650 -0.000334902 2 6 -0.000050567 -0.000379938 0.000591993 3 8 0.000127317 -0.000410803 -0.000465730 4 6 -0.000086549 0.000419240 0.000215338 5 6 0.000010844 -0.000001131 -0.000003139 6 6 -0.000009318 -0.000007081 -0.000001917 7 6 0.000004271 -0.000006474 -0.000004993 8 6 -0.000006478 0.000004350 0.000001840 9 1 0.000004601 0.000005296 -0.000000243 10 1 0.000007506 -0.000000658 -0.000004644 11 1 0.000001684 -0.000004821 -0.000005316 12 1 -0.000000806 -0.000005778 0.000000728 13 1 -0.000007314 -0.000000093 0.000002411 14 1 -0.000002188 0.000005027 0.000004863 15 1 -0.000003491 -0.000000275 0.000002156 16 1 -0.000000641 0.000002489 0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591993 RMS 0.000169976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684875 RMS 0.000106540 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 30 out of 43 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= -5.63D-08 DEPred=-5.61D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.58D-03 DXMaxT set to 6.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00375 0.01802 0.01977 0.02163 0.02201 Eigenvalues --- 0.02272 0.02355 0.02556 0.02698 0.02899 Eigenvalues --- 0.09446 0.10225 0.11789 0.12235 0.12399 Eigenvalues --- 0.12942 0.15700 0.15957 0.18663 0.18941 Eigenvalues --- 0.19544 0.20768 0.21657 0.23673 0.24464 Eigenvalues --- 0.30491 0.32062 0.33958 0.34606 0.35384 Eigenvalues --- 0.35519 0.35687 0.35834 0.35878 0.36222 Eigenvalues --- 0.39505 0.42652 0.45312 0.48189 0.48620 Eigenvalues --- 0.518831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.57498273D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00056 -0.00128 0.00072 Iteration 1 RMS(Cart)= 0.00003733 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 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 2.62924 0.00000 0.00000 -0.00001 -0.00001 2.62924 R2 2.62926 0.00000 0.00000 0.00001 0.00001 2.62927 R3 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R4 2.60694 0.00000 0.00000 0.00001 0.00001 2.60695 R5 2.63311 0.00000 0.00000 -0.00001 -0.00001 2.63310 R6 2.69613 0.00000 0.00000 0.00002 0.00002 2.69615 R7 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R8 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 R9 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R10 2.62764 0.00000 0.00000 0.00001 0.00001 2.62766 R11 2.04724 0.00000 0.00000 0.00000 0.00000 2.04725 R12 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R13 2.04802 0.00000 0.00000 0.00000 0.00000 2.04801 R14 2.62897 -0.00001 0.00000 -0.00001 -0.00001 2.62896 R15 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R16 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 A1 2.09036 0.00000 0.00000 -0.00001 -0.00001 2.09035 A2 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A3 2.11707 0.00000 0.00000 0.00001 0.00001 2.11707 A4 2.07139 0.00000 0.00000 0.00001 0.00001 2.07140 A5 2.09809 -0.00001 0.00000 0.00001 0.00001 2.09810 A6 2.11282 0.00000 0.00000 -0.00001 -0.00001 2.11281 A7 2.01269 -0.00001 0.00000 -0.00004 -0.00004 2.01266 A8 1.85734 0.00000 0.00000 0.00001 0.00001 1.85735 A9 1.94871 0.00000 0.00000 -0.00001 -0.00001 1.94870 A10 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A11 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A12 1.91210 0.00000 0.00000 0.00001 0.00001 1.91211 A13 1.90504 0.00000 0.00000 -0.00001 -0.00001 1.90503 A14 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A15 2.08846 0.00000 0.00000 0.00002 0.00002 2.08848 A16 2.10589 -0.00001 0.00000 -0.00002 -0.00002 2.10587 A17 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A18 2.08693 0.00000 0.00000 -0.00002 -0.00002 2.08690 A19 2.09496 0.00000 0.00000 0.00002 0.00002 2.09499 A20 2.08786 0.00000 0.00000 0.00000 0.00000 2.08785 A21 2.09708 0.00000 0.00000 0.00001 0.00001 2.09709 A22 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A23 2.10009 0.00000 0.00000 0.00001 0.00001 2.10009 A24 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08745 A25 2.09563 0.00000 0.00000 0.00001 0.00001 2.09564 D1 -3.09501 0.00011 0.00000 -0.00001 -0.00001 -3.09502 D2 0.00195 -0.00010 0.00000 -0.00006 -0.00006 0.00190 D3 0.03505 0.00012 0.00000 0.00000 0.00000 0.03505 D4 3.13201 -0.00009 0.00000 -0.00004 -0.00004 3.13196 D5 -0.00743 0.00004 0.00000 0.00001 0.00001 -0.00742 D6 3.13556 0.00003 0.00000 0.00001 0.00001 3.13557 D7 -3.13721 0.00002 0.00000 0.00000 0.00000 -3.13721 D8 0.00578 0.00001 0.00000 0.00000 0.00000 0.00578 D9 -1.94501 -0.00068 0.00000 0.00000 0.00000 -1.94501 D10 1.24160 -0.00047 0.00000 0.00004 0.00005 1.24165 D11 0.00425 0.00010 0.00000 0.00008 0.00008 0.00433 D12 -3.11966 0.00009 0.00000 0.00006 0.00006 -3.11960 D13 3.10013 -0.00011 0.00000 0.00003 0.00003 3.10016 D14 -0.02377 -0.00013 0.00000 0.00001 0.00001 -0.02376 D15 -3.13208 0.00000 0.00001 -0.00005 -0.00004 -3.13213 D16 -1.05283 0.00000 0.00001 -0.00005 -0.00004 -1.05287 D17 1.07413 0.00000 0.00001 -0.00007 -0.00006 1.07407 D18 -0.00504 -0.00004 0.00000 -0.00005 -0.00005 -0.00510 D19 -3.13569 -0.00003 0.00000 -0.00003 -0.00003 -3.13573 D20 3.11868 -0.00003 0.00000 -0.00003 -0.00003 3.11865 D21 -0.01197 -0.00001 0.00000 -0.00001 -0.00001 -0.01198 D22 -0.00038 -0.00002 0.00000 0.00001 0.00001 -0.00037 D23 -3.13623 0.00001 0.00000 0.00003 0.00003 -3.13620 D24 3.13022 -0.00003 0.00000 -0.00001 -0.00001 3.13021 D25 -0.00563 -0.00001 0.00000 0.00001 0.00001 -0.00562 D26 0.00664 0.00002 0.00000 0.00001 0.00001 0.00666 D27 -3.13635 0.00003 0.00000 0.00001 0.00001 -3.13634 D28 -3.14070 -0.00001 0.00000 -0.00001 -0.00001 -3.14071 D29 -0.00050 0.00001 0.00000 -0.00001 -0.00001 -0.00052 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-8.804043D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3913 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3795 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3934 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4267 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0888 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0941 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0949 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3905 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3921 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3912 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.7688 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.9288 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.299 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.682 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.2118 -DE/DX = 0.0 ! ! A6 A(3,2,5) 121.0557 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.3189 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.4179 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.6531 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.7572 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.2527 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.555 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.1507 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6736 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.6597 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.6588 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.3924 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.5721 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0325 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6255 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.154 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.2197 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.326 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6031 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0708 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.3308 -DE/DX = 0.0001 ! ! D2 D(8,1,2,5) 0.1119 -DE/DX = -0.0001 ! ! D3 D(9,1,2,3) 2.0082 -DE/DX = 0.0001 ! ! D4 D(9,1,2,5) 179.4509 -DE/DX = -0.0001 ! ! D5 D(2,1,8,7) -0.4258 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.6541 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -179.7487 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.3312 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -111.441 -DE/DX = -0.0007 ! ! D10 D(5,2,3,4) 71.1387 -DE/DX = -0.0005 ! ! D11 D(1,2,5,6) 0.2436 -DE/DX = 0.0001 ! ! D12 D(1,2,5,13) -178.7431 -DE/DX = 0.0001 ! ! D13 D(3,2,5,6) 177.6246 -DE/DX = -0.0001 ! ! D14 D(3,2,5,13) -1.362 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -179.4551 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.3227 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.5429 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.289 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) -179.662 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 178.6873 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) -0.6857 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0217 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.6926 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.3485 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) -0.3224 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.3807 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.6996 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) -179.9487 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.0289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03885497 RMS(Int)= 0.01146955 Iteration 2 RMS(Cart)= 0.00099992 RMS(Int)= 0.01144165 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.01144165 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01144165 Iteration 1 RMS(Cart)= 0.01597183 RMS(Int)= 0.00468761 Iteration 2 RMS(Cart)= 0.00655321 RMS(Int)= 0.00522325 Iteration 3 RMS(Cart)= 0.00268501 RMS(Int)= 0.00570311 Iteration 4 RMS(Cart)= 0.00109982 RMS(Int)= 0.00593193 Iteration 5 RMS(Cart)= 0.00045046 RMS(Int)= 0.00603030 Iteration 6 RMS(Cart)= 0.00018449 RMS(Int)= 0.00607133 Iteration 7 RMS(Cart)= 0.00007556 RMS(Int)= 0.00608825 Iteration 8 RMS(Cart)= 0.00003095 RMS(Int)= 0.00609520 Iteration 9 RMS(Cart)= 0.00001267 RMS(Int)= 0.00609805 Iteration 10 RMS(Cart)= 0.00000519 RMS(Int)= 0.00609921 Iteration 11 RMS(Cart)= 0.00000213 RMS(Int)= 0.00609969 Iteration 12 RMS(Cart)= 0.00000087 RMS(Int)= 0.00609989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124017 -0.640551 -0.286697 2 6 0 0.266998 0.282891 0.677736 3 8 0 1.614294 0.468435 0.909113 4 6 0 2.122590 -0.156260 2.087260 5 6 0 -0.690460 1.000699 1.391359 6 6 0 -2.040172 0.804754 1.120434 7 6 0 -2.437849 -0.105827 0.145224 8 6 0 -1.476285 -0.825532 -0.557059 9 1 0 0.637936 -1.192853 -0.822884 10 1 0 -1.777961 -1.537437 -1.316487 11 1 0 -3.490199 -0.252728 -0.065205 12 1 0 -2.783508 1.371693 1.668712 13 1 0 -0.375283 1.719525 2.138138 14 1 0 3.182542 0.088866 2.132401 15 1 0 1.627096 0.217621 2.988647 16 1 0 1.999573 -1.243297 2.034242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391319 0.000000 3 O 2.383597 1.379554 0.000000 4 C 3.304156 2.371252 1.427108 0.000000 5 C 2.414628 1.393280 2.414075 3.120269 0.000000 6 C 2.782189 2.406524 3.675989 4.380285 1.390510 7 C 2.413774 2.784038 4.163312 4.956980 2.414668 8 C 1.391382 2.406732 3.657279 4.515778 2.783698 9 H 1.083101 2.137119 2.590939 3.427486 3.388094 10 H 2.144855 3.387089 4.525949 5.357933 3.867456 11 H 3.395681 3.867218 5.246448 6.012139 3.395761 12 H 3.865959 3.387197 4.553408 5.155543 2.143691 13 H 3.393069 2.146908 2.652197 3.124185 1.083386 14 H 4.161420 3.264061 2.024823 1.088862 4.047310 15 H 3.811920 2.682245 2.094644 1.094440 2.921576 16 H 3.203075 2.677905 2.084317 1.095260 3.561613 6 7 8 9 10 6 C 0.000000 7 C 1.392243 0.000000 8 C 2.406197 1.391324 0.000000 9 H 3.865124 3.402839 2.162295 0.000000 10 H 3.390161 2.149780 1.083765 2.489768 0.000000 11 H 2.150949 1.083190 2.150784 4.301094 2.479504 12 H 1.083778 2.150247 3.389791 4.948861 4.287839 13 H 2.155083 3.399676 3.866990 4.275068 4.950731 14 H 5.367804 5.964526 5.456555 4.105062 6.256699 15 H 4.157380 4.971263 4.826093 4.182779 5.762709 16 H 4.620508 4.955092 4.355566 3.165401 5.058030 11 12 13 14 15 11 H 0.000000 12 H 2.478834 0.000000 13 H 4.295020 2.478082 0.000000 14 H 7.033607 6.120000 3.913720 0.000000 15 H 5.977788 4.746318 2.643597 1.780209 0.000000 16 H 5.960411 5.463482 3.798559 1.784295 1.784351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8423209 1.5533013 1.2581024 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7685411139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.16D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000623 0.029413 0.011818 Rot= 0.999998 0.001330 0.000461 -0.001560 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872449604 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000792721 0.001380187 -0.001233088 2 6 -0.000091207 -0.004713432 0.003461240 3 8 0.000667530 0.002247504 -0.000500725 4 6 -0.000340699 -0.000016844 -0.000136480 5 6 0.000692044 0.001136651 -0.000965019 6 6 -0.000271378 0.000042242 -0.000391393 7 6 0.000196499 -0.000012217 0.000295818 8 6 -0.000002886 -0.000240983 -0.000193390 9 1 -0.000038123 0.000046331 -0.000145012 10 1 -0.000047620 0.000021760 0.000007356 11 1 0.000012803 0.000032157 -0.000045577 12 1 -0.000005040 -0.000058788 0.000016066 13 1 0.000347739 -0.000056388 0.000027563 14 1 0.000030183 -0.000079002 -0.000062180 15 1 -0.000371257 0.000110981 -0.000263470 16 1 0.000014134 0.000159842 0.000128289 ------------------------------------------------------------------- Cartesian Forces: Max 0.004713432 RMS 0.000997142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001843850 RMS 0.000509320 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 31 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00375 0.01802 0.01977 0.02163 0.02201 Eigenvalues --- 0.02273 0.02355 0.02557 0.02698 0.02900 Eigenvalues --- 0.09445 0.10225 0.11784 0.12234 0.12398 Eigenvalues --- 0.12940 0.15700 0.15957 0.18660 0.18948 Eigenvalues --- 0.19542 0.20754 0.21655 0.23679 0.24470 Eigenvalues --- 0.30492 0.32061 0.33958 0.34606 0.35384 Eigenvalues --- 0.35519 0.35687 0.35834 0.35878 0.36222 Eigenvalues --- 0.39503 0.42655 0.45305 0.48189 0.48621 Eigenvalues --- 0.518751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.20690945D-04 EMin= 3.74684509D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01606971 RMS(Int)= 0.00026859 Iteration 2 RMS(Cart)= 0.00033409 RMS(Int)= 0.00008478 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008478 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62921 0.00042 0.00000 -0.00019 -0.00017 2.62905 R2 2.62933 -0.00002 0.00000 0.00016 0.00016 2.62949 R3 2.04676 0.00002 0.00000 0.00022 0.00022 2.04698 R4 2.60698 0.00019 0.00000 0.00194 0.00194 2.60892 R5 2.63292 -0.00063 0.00000 -0.00078 -0.00075 2.63217 R6 2.69684 -0.00059 0.00000 -0.00034 -0.00034 2.69651 R7 2.05765 0.00001 0.00000 0.00006 0.00006 2.05771 R8 2.06819 -0.00001 0.00000 0.00011 0.00011 2.06830 R9 2.06974 -0.00017 0.00000 -0.00046 -0.00046 2.06928 R10 2.62768 0.00023 0.00000 0.00001 0.00001 2.62769 R11 2.04730 0.00008 0.00000 0.00026 0.00026 2.04756 R12 2.63096 -0.00014 0.00000 -0.00016 -0.00019 2.63077 R13 2.04804 -0.00002 0.00000 -0.00005 -0.00005 2.04799 R14 2.62922 -0.00003 0.00000 -0.00001 -0.00004 2.62918 R15 2.04693 -0.00001 0.00000 0.00005 0.00005 2.04698 R16 2.04802 -0.00001 0.00000 -0.00014 -0.00014 2.04788 A1 2.08986 0.00008 0.00000 -0.00036 -0.00032 2.08954 A2 2.07590 0.00005 0.00000 0.00154 0.00153 2.07743 A3 2.11733 -0.00013 0.00000 -0.00117 -0.00119 2.11614 A4 2.07144 0.00184 0.00000 0.00960 0.00927 2.08071 A5 2.09885 -0.00002 0.00000 0.00066 0.00043 2.09928 A6 2.11289 -0.00182 0.00000 -0.01024 -0.01055 2.10234 A7 2.01245 -0.00176 0.00000 -0.00872 -0.00872 2.00373 A8 1.85709 0.00014 0.00000 0.00176 0.00176 1.85885 A9 1.94888 -0.00071 0.00000 -0.00507 -0.00507 1.94380 A10 1.93316 0.00024 0.00000 0.00205 0.00205 1.93520 A11 1.90675 0.00032 0.00000 0.00271 0.00271 1.90946 A12 1.91216 -0.00001 0.00000 -0.00053 -0.00053 1.91163 A13 1.90506 0.00003 0.00000 -0.00078 -0.00078 1.90427 A14 2.08822 0.00003 0.00000 0.00056 0.00060 2.08882 A15 2.08859 -0.00036 0.00000 -0.00451 -0.00453 2.08406 A16 2.10619 0.00033 0.00000 0.00401 0.00399 2.11018 A17 2.10122 0.00000 0.00000 -0.00113 -0.00114 2.10008 A18 2.08687 0.00002 0.00000 0.00126 0.00126 2.08813 A19 2.09507 -0.00002 0.00000 -0.00014 -0.00013 2.09494 A20 2.08803 0.00011 0.00000 0.00106 0.00101 2.08904 A21 2.09703 -0.00004 0.00000 -0.00035 -0.00034 2.09669 A22 2.09812 -0.00006 0.00000 -0.00071 -0.00070 2.09743 A23 2.09999 -0.00019 0.00000 -0.00037 -0.00039 2.09959 A24 2.08751 0.00015 0.00000 0.00072 0.00072 2.08823 A25 2.09568 0.00004 0.00000 -0.00033 -0.00032 2.09536 D1 -3.11889 0.00071 0.00000 0.02104 0.02129 -3.09760 D2 0.02348 -0.00071 0.00000 -0.02352 -0.02354 -0.00007 D3 0.00816 0.00078 0.00000 0.02225 0.02245 0.03061 D4 -3.13266 -0.00064 0.00000 -0.02231 -0.02238 3.12815 D5 -0.01593 0.00030 0.00000 0.01125 0.01129 -0.00464 D6 3.12978 0.00018 0.00000 0.00513 0.00512 3.13490 D7 3.14055 0.00023 0.00000 0.00999 0.01008 -3.13255 D8 0.00308 0.00012 0.00000 0.00387 0.00391 0.00699 D9 -1.79542 -0.00121 0.00000 0.00000 0.00000 -1.79542 D10 1.34539 0.00023 0.00000 0.04494 0.04492 1.39031 D11 -0.01732 0.00066 0.00000 0.02113 0.02111 0.00379 D12 -3.13844 0.00057 0.00000 0.01777 0.01772 -3.12072 D13 3.12506 -0.00080 0.00000 -0.02452 -0.02428 3.10078 D14 0.00394 -0.00088 0.00000 -0.02788 -0.02768 -0.02374 D15 -3.13212 0.00006 0.00000 0.01361 0.01361 -3.11851 D16 -1.05303 0.00014 0.00000 0.01515 0.01515 -1.03788 D17 1.07412 -0.00014 0.00000 0.01207 0.01207 1.08619 D18 0.00357 -0.00020 0.00000 -0.00646 -0.00642 -0.00285 D19 -3.12996 -0.00018 0.00000 -0.00489 -0.00489 -3.13485 D20 3.12448 -0.00012 0.00000 -0.00317 -0.00307 3.12141 D21 -0.00905 -0.00011 0.00000 -0.00160 -0.00155 -0.01060 D22 0.00391 -0.00021 0.00000 -0.00571 -0.00573 -0.00182 D23 -3.13765 0.00003 0.00000 0.00102 0.00100 -3.13665 D24 3.13740 -0.00022 0.00000 -0.00728 -0.00726 3.13015 D25 -0.00415 0.00002 0.00000 -0.00055 -0.00053 -0.00468 D26 0.00229 0.00016 0.00000 0.00332 0.00329 0.00558 D27 3.13975 0.00027 0.00000 0.00947 0.00948 -3.13395 D28 -3.13934 -0.00008 0.00000 -0.00342 -0.00344 3.14041 D29 -0.00188 0.00003 0.00000 0.00273 0.00275 0.00088 Item Value Threshold Converged? Maximum Force 0.001844 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.065963 0.001800 NO RMS Displacement 0.016093 0.001200 NO Predicted change in Energy=-1.112405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126735 -0.647363 -0.280374 2 6 0 0.264094 0.267705 0.691957 3 8 0 1.609827 0.478122 0.917195 4 6 0 2.127807 -0.157137 2.085215 5 6 0 -0.691854 1.000403 1.391556 6 6 0 -2.041691 0.810215 1.117142 7 6 0 -2.439487 -0.104706 0.146193 8 6 0 -1.479113 -0.829180 -0.552766 9 1 0 0.634162 -1.197099 -0.820912 10 1 0 -1.781921 -1.537742 -1.314762 11 1 0 -3.491680 -0.247039 -0.068252 12 1 0 -2.784677 1.385178 1.657425 13 1 0 -0.370989 1.723351 2.132107 14 1 0 3.180558 0.114763 2.144143 15 1 0 1.612513 0.186192 2.987724 16 1 0 2.034479 -1.245663 2.011343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391231 0.000000 3 O 2.390928 1.380581 0.000000 4 C 3.304435 2.365393 1.426929 0.000000 5 C 2.414507 1.392883 2.407391 3.125947 0.000000 6 C 2.782919 2.406604 3.672036 4.388353 1.390516 7 C 2.413557 2.783146 4.163061 4.962129 2.413797 8 C 1.391467 2.406504 3.662154 4.518900 2.783440 9 H 1.083215 2.138077 2.603709 3.429005 3.388561 10 H 2.145314 3.387143 4.533133 5.362079 3.867116 11 H 3.395307 3.866357 5.246174 6.018649 3.395022 12 H 3.866645 3.387607 4.547787 5.166646 2.144446 13 H 3.391166 2.143891 2.636331 3.127685 1.083523 14 H 4.171008 3.261594 2.025988 1.088893 4.043058 15 H 3.794768 2.663724 2.091009 1.094497 2.919040 16 H 3.206365 2.676812 2.085407 1.095015 3.586341 6 7 8 9 10 6 C 0.000000 7 C 1.392144 0.000000 8 C 2.406804 1.391303 0.000000 9 H 3.865948 3.402342 2.161758 0.000000 10 H 3.390360 2.149505 1.083693 2.489455 0.000000 11 H 2.150677 1.083215 2.150365 4.300196 2.478503 12 H 1.083751 2.150054 3.390107 4.949623 4.287526 13 H 2.157594 3.400636 3.866768 4.273134 4.950389 14 H 5.367520 5.968658 5.465975 4.122701 6.270646 15 H 4.152311 4.957582 4.808763 4.168498 5.745043 16 H 4.652030 4.979652 4.369604 3.159892 5.070818 11 12 13 14 15 11 H 0.000000 12 H 2.478295 0.000000 13 H 4.296827 2.483057 0.000000 14 H 7.038775 6.118405 3.898870 0.000000 15 H 5.964852 4.747899 2.651267 1.781993 0.000000 16 H 5.988355 5.501895 3.823075 1.783786 1.783700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8537446 1.5514067 1.2566683 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7503757917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.001958 -0.002810 0.005520 Rot= 1.000000 0.000593 0.000121 0.000046 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872559297 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000033148 0.000188909 -0.000228041 2 6 -0.000115388 -0.000179696 0.000374148 3 8 0.000040638 -0.000163562 -0.000299614 4 6 -0.000026268 0.000181277 0.000164536 5 6 0.000177259 0.000010248 -0.000010692 6 6 -0.000096241 -0.000075046 -0.000044246 7 6 -0.000016172 0.000018351 -0.000001356 8 6 -0.000023016 0.000029137 0.000032517 9 1 -0.000008286 0.000001927 -0.000004690 10 1 0.000028212 -0.000012105 -0.000008709 11 1 0.000003561 0.000004156 -0.000005438 12 1 0.000021176 -0.000000727 0.000013584 13 1 -0.000032385 -0.000003749 -0.000015826 14 1 -0.000002357 0.000003427 0.000016041 15 1 0.000033520 -0.000005200 0.000007667 16 1 -0.000017402 0.000002651 0.000010119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374148 RMS 0.000103049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367961 RMS 0.000061837 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 31 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-04 DEPred=-1.11D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 1.0624D+00 2.6197D-01 Trust test= 9.86D-01 RLast= 8.73D-02 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00378 0.01802 0.01979 0.02166 0.02201 Eigenvalues --- 0.02272 0.02349 0.02549 0.02703 0.02901 Eigenvalues --- 0.09453 0.10223 0.11818 0.12234 0.12407 Eigenvalues --- 0.12938 0.15701 0.15957 0.18662 0.18948 Eigenvalues --- 0.19552 0.20790 0.21675 0.23679 0.24488 Eigenvalues --- 0.30401 0.32103 0.33959 0.34604 0.35384 Eigenvalues --- 0.35521 0.35687 0.35843 0.35878 0.36226 Eigenvalues --- 0.39539 0.42656 0.45315 0.48183 0.48587 Eigenvalues --- 0.518901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.14521699D-07 EMin= 3.78366372D-03 Quartic linear search produced a step of -0.00642. Iteration 1 RMS(Cart)= 0.00218874 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62905 0.00002 0.00000 0.00008 0.00008 2.62913 R2 2.62949 0.00001 0.00000 -0.00003 -0.00004 2.62946 R3 2.04698 -0.00001 0.00000 -0.00002 -0.00002 2.04696 R4 2.60892 0.00002 -0.00001 0.00003 0.00002 2.60894 R5 2.63217 -0.00009 0.00000 -0.00025 -0.00025 2.63192 R6 2.69651 0.00007 0.00000 0.00017 0.00017 2.69668 R7 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R8 2.06830 -0.00001 0.00000 0.00001 0.00001 2.06831 R9 2.06928 0.00000 0.00000 -0.00005 -0.00005 2.06923 R10 2.62769 0.00008 0.00000 0.00025 0.00025 2.62794 R11 2.04756 -0.00002 0.00000 -0.00006 -0.00006 2.04750 R12 2.63077 -0.00003 0.00000 -0.00013 -0.00013 2.63064 R13 2.04799 -0.00001 0.00000 -0.00002 -0.00002 2.04797 R14 2.62918 -0.00001 0.00000 0.00005 0.00005 2.62923 R15 2.04698 0.00000 0.00000 0.00000 0.00000 2.04698 R16 2.04788 0.00001 0.00000 0.00001 0.00001 2.04790 A1 2.08954 0.00000 0.00000 -0.00003 -0.00003 2.08951 A2 2.07743 0.00001 -0.00001 0.00012 0.00011 2.07754 A3 2.11614 -0.00001 0.00001 -0.00009 -0.00008 2.11606 A4 2.08071 -0.00001 -0.00006 0.00001 -0.00005 2.08066 A5 2.09928 0.00000 0.00000 0.00003 0.00003 2.09931 A6 2.10234 0.00000 0.00007 -0.00005 0.00002 2.10236 A7 2.00373 0.00007 0.00006 0.00016 0.00022 2.00395 A8 1.85885 0.00001 -0.00001 -0.00003 -0.00004 1.85881 A9 1.94380 0.00003 0.00003 0.00007 0.00010 1.94390 A10 1.93520 0.00000 -0.00001 0.00010 0.00009 1.93529 A11 1.90946 -0.00003 -0.00002 -0.00022 -0.00024 1.90922 A12 1.91163 0.00001 0.00000 0.00008 0.00009 1.91172 A13 1.90427 -0.00001 0.00001 -0.00001 0.00000 1.90427 A14 2.08882 -0.00001 0.00000 -0.00005 -0.00005 2.08877 A15 2.08406 0.00003 0.00003 0.00020 0.00023 2.08429 A16 2.11018 -0.00002 -0.00003 -0.00015 -0.00017 2.11001 A17 2.10008 0.00002 0.00001 0.00008 0.00009 2.10016 A18 2.08813 -0.00004 -0.00001 -0.00025 -0.00026 2.08787 A19 2.09494 0.00002 0.00000 0.00017 0.00017 2.09511 A20 2.08904 -0.00003 -0.00001 -0.00011 -0.00012 2.08892 A21 2.09669 0.00001 0.00000 0.00004 0.00005 2.09674 A22 2.09743 0.00002 0.00000 0.00007 0.00007 2.09750 A23 2.09959 0.00002 0.00000 0.00008 0.00008 2.09967 A24 2.08823 -0.00004 0.00000 -0.00022 -0.00023 2.08801 A25 2.09536 0.00002 0.00000 0.00014 0.00015 2.09550 D1 -3.09760 0.00006 -0.00014 -0.00002 -0.00016 -3.09777 D2 -0.00007 -0.00006 0.00015 -0.00036 -0.00021 -0.00027 D3 0.03061 0.00007 -0.00014 0.00012 -0.00002 0.03059 D4 3.12815 -0.00005 0.00014 -0.00021 -0.00006 3.12808 D5 -0.00464 0.00002 -0.00007 0.00017 0.00010 -0.00455 D6 3.13490 0.00002 -0.00003 0.00021 0.00018 3.13508 D7 -3.13255 0.00001 -0.00006 0.00002 -0.00005 -3.13260 D8 0.00699 0.00001 -0.00003 0.00006 0.00003 0.00702 D9 -1.79542 -0.00037 0.00000 0.00000 0.00000 -1.79542 D10 1.39031 -0.00025 -0.00029 0.00033 0.00004 1.39035 D11 0.00379 0.00006 -0.00014 0.00049 0.00035 0.00414 D12 -3.12072 0.00005 -0.00011 0.00024 0.00013 -3.12059 D13 3.10078 -0.00005 0.00016 0.00015 0.00030 3.10109 D14 -0.02374 -0.00007 0.00018 -0.00009 0.00009 -0.02365 D15 -3.11851 -0.00001 -0.00009 -0.00534 -0.00543 -3.12394 D16 -1.03788 -0.00003 -0.00010 -0.00559 -0.00569 -1.04356 D17 1.08619 -0.00002 -0.00008 -0.00548 -0.00556 1.08063 D18 -0.00285 -0.00003 0.00004 -0.00043 -0.00039 -0.00324 D19 -3.13485 -0.00002 0.00003 -0.00029 -0.00026 -3.13511 D20 3.12141 -0.00002 0.00002 -0.00018 -0.00016 3.12125 D21 -0.01060 -0.00001 0.00001 -0.00004 -0.00003 -0.01063 D22 -0.00182 0.00000 0.00004 0.00024 0.00028 -0.00154 D23 -3.13665 0.00001 -0.00001 0.00020 0.00019 -3.13646 D24 3.13015 -0.00002 0.00005 0.00010 0.00015 3.13030 D25 -0.00468 0.00000 0.00000 0.00006 0.00006 -0.00462 D26 0.00558 0.00001 -0.00002 -0.00011 -0.00013 0.00545 D27 -3.13395 0.00001 -0.00006 -0.00016 -0.00022 -3.13417 D28 3.14041 -0.00001 0.00002 -0.00007 -0.00005 3.14037 D29 0.00088 0.00000 -0.00002 -0.00011 -0.00013 0.00075 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008891 0.001800 NO RMS Displacement 0.002189 0.001200 NO Predicted change in Energy=-2.619872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126545 -0.646866 -0.280654 2 6 0 0.263947 0.267975 0.692089 3 8 0 1.609624 0.478547 0.917574 4 6 0 2.127880 -0.156951 2.085454 5 6 0 -0.692143 1.000222 1.391705 6 6 0 -2.042032 0.809547 1.117216 7 6 0 -2.439549 -0.105020 0.145919 8 6 0 -1.478840 -0.828979 -0.553162 9 1 0 0.634464 -1.196295 -0.821330 10 1 0 -1.781181 -1.537512 -1.315379 11 1 0 -3.491686 -0.247559 -0.068654 12 1 0 -2.785039 1.384138 1.657844 13 1 0 -0.371757 1.723091 2.132490 14 1 0 3.181892 0.110691 2.141293 15 1 0 1.616483 0.190151 2.988743 16 1 0 2.029774 -1.245178 2.013786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391276 0.000000 3 O 2.390938 1.380590 0.000000 4 C 3.304681 2.365644 1.427022 0.000000 5 C 2.414453 1.392751 2.407297 3.126158 0.000000 6 C 2.782853 2.406569 3.672058 4.388595 1.390648 7 C 2.413618 2.783221 4.163148 4.962449 2.413912 8 C 1.391448 2.406505 3.662144 4.519109 2.783411 9 H 1.083207 2.138179 2.603808 3.429274 3.388524 10 H 2.145164 3.387073 4.533004 5.362124 3.867092 11 H 3.395374 3.866431 5.246260 6.018963 3.395151 12 H 3.866568 3.387451 4.547655 5.166680 2.144397 13 H 3.391178 2.143883 2.636433 3.128091 1.083489 14 H 4.169588 3.261798 2.026038 1.088894 4.044909 15 H 3.798381 2.666464 2.091163 1.094504 2.921729 16 H 3.205018 2.674820 2.085530 1.094989 3.582965 6 7 8 9 10 6 C 0.000000 7 C 1.392075 0.000000 8 C 2.406681 1.391328 0.000000 9 H 3.865875 3.402353 2.161687 0.000000 10 H 3.390317 2.149622 1.083700 2.489147 0.000000 11 H 2.150642 1.083213 2.150429 4.300202 2.478736 12 H 1.083741 2.150087 3.390072 4.949539 4.287637 13 H 2.157582 3.400621 3.866707 4.273212 4.950334 14 H 5.369032 5.968973 5.464932 4.120040 6.268751 15 H 4.155839 4.961872 4.812977 4.171720 5.749297 16 H 4.648154 4.976317 4.367244 3.160247 5.068745 11 12 13 14 15 11 H 0.000000 12 H 2.478423 0.000000 13 H 4.296796 2.482763 0.000000 14 H 7.039094 6.120429 3.902349 0.000000 15 H 5.969310 4.750821 2.652579 1.781850 0.000000 16 H 5.984841 5.497492 3.819956 1.783820 1.783681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8539042 1.5512774 1.2566005 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7452468474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000016 0.000441 0.000025 Rot= 1.000000 -0.000096 0.000030 -0.000078 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) = -346.872559564 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000013369 0.000194903 -0.000197172 2 6 -0.000040943 -0.000197668 0.000359460 3 8 0.000092733 -0.000207395 -0.000294414 4 6 -0.000056546 0.000220580 0.000146771 5 6 0.000015831 -0.000007962 0.000001941 6 6 -0.000009758 -0.000004632 -0.000007310 7 6 -0.000002903 -0.000006840 -0.000003741 8 6 -0.000007856 0.000010917 0.000006193 9 1 0.000001900 0.000004662 0.000000420 10 1 0.000008519 -0.000000142 -0.000008558 11 1 0.000004322 -0.000001537 -0.000004228 12 1 0.000000399 -0.000002314 0.000004167 13 1 -0.000012004 0.000001738 -0.000001770 14 1 -0.000003833 0.000005027 0.000003983 15 1 0.000003584 -0.000008575 -0.000000963 16 1 -0.000006814 -0.000000763 -0.000004779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359460 RMS 0.000097901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367312 RMS 0.000057321 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 31 out of 43 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= -2.66D-07 DEPred=-2.62D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.71D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00395 0.01802 0.01970 0.02164 0.02201 Eigenvalues --- 0.02271 0.02352 0.02533 0.02705 0.02903 Eigenvalues --- 0.09463 0.10223 0.11446 0.12179 0.12386 Eigenvalues --- 0.12911 0.15674 0.15953 0.18684 0.18884 Eigenvalues --- 0.19467 0.20725 0.21571 0.23689 0.24396 Eigenvalues --- 0.30595 0.32188 0.33956 0.34593 0.35384 Eigenvalues --- 0.35525 0.35689 0.35843 0.35893 0.36308 Eigenvalues --- 0.39554 0.42656 0.45236 0.48182 0.48479 Eigenvalues --- 0.518781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.07986656D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01755 -0.01755 Iteration 1 RMS(Cart)= 0.00008217 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 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 2.62913 0.00000 0.00000 0.00001 0.00002 2.62915 R2 2.62946 0.00000 0.00000 0.00001 0.00000 2.62946 R3 2.04696 0.00000 0.00000 -0.00001 -0.00001 2.04696 R4 2.60894 0.00001 0.00000 0.00003 0.00003 2.60896 R5 2.63192 0.00000 0.00000 -0.00003 -0.00003 2.63189 R6 2.69668 0.00000 0.00000 -0.00001 -0.00001 2.69667 R7 2.05771 0.00000 0.00000 -0.00001 -0.00001 2.05771 R8 2.06831 -0.00001 0.00000 -0.00002 -0.00002 2.06829 R9 2.06923 0.00000 0.00000 0.00001 0.00001 2.06924 R10 2.62794 0.00001 0.00000 0.00003 0.00003 2.62798 R11 2.04750 0.00000 0.00000 -0.00001 -0.00001 2.04749 R12 2.63064 0.00000 0.00000 -0.00001 -0.00001 2.63063 R13 2.04797 0.00000 0.00000 0.00000 0.00000 2.04798 R14 2.62923 0.00000 0.00000 -0.00001 -0.00001 2.62922 R15 2.04698 0.00000 0.00000 -0.00001 -0.00001 2.04697 R16 2.04790 0.00000 0.00000 0.00001 0.00001 2.04790 A1 2.08951 0.00000 0.00000 -0.00001 -0.00001 2.08951 A2 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A3 2.11606 0.00000 0.00000 0.00001 0.00000 2.11606 A4 2.08066 -0.00001 0.00000 -0.00006 -0.00006 2.08060 A5 2.09931 -0.00001 0.00000 0.00000 0.00000 2.09931 A6 2.10236 0.00001 0.00000 0.00006 0.00006 2.10242 A7 2.00395 0.00000 0.00000 -0.00001 -0.00001 2.00394 A8 1.85881 0.00000 0.00000 0.00000 0.00000 1.85881 A9 1.94390 0.00001 0.00000 0.00004 0.00005 1.94395 A10 1.93529 -0.00001 0.00000 -0.00007 -0.00007 1.93523 A11 1.90922 0.00000 0.00000 0.00000 0.00000 1.90922 A12 1.91172 0.00001 0.00000 0.00005 0.00005 1.91177 A13 1.90427 0.00000 0.00000 -0.00003 -0.00003 1.90424 A14 2.08877 0.00000 0.00000 0.00000 -0.00001 2.08876 A15 2.08429 0.00001 0.00000 0.00008 0.00008 2.08437 A16 2.11001 -0.00001 0.00000 -0.00007 -0.00008 2.10993 A17 2.10016 0.00000 0.00000 0.00001 0.00002 2.10018 A18 2.08787 -0.00001 0.00000 -0.00006 -0.00006 2.08781 A19 2.09511 0.00000 0.00000 0.00004 0.00005 2.09515 A20 2.08892 -0.00001 0.00000 -0.00002 -0.00002 2.08890 A21 2.09674 0.00000 0.00000 0.00001 0.00001 2.09675 A22 2.09750 0.00000 0.00000 0.00001 0.00001 2.09751 A23 2.09967 0.00000 0.00000 0.00002 0.00002 2.09969 A24 2.08801 -0.00001 0.00000 -0.00005 -0.00005 2.08795 A25 2.09550 0.00000 0.00000 0.00003 0.00003 2.09554 D1 -3.09777 0.00006 0.00000 0.00006 0.00006 -3.09770 D2 -0.00027 -0.00005 0.00000 -0.00003 -0.00004 -0.00031 D3 0.03059 0.00007 0.00000 0.00007 0.00007 0.03066 D4 3.12808 -0.00005 0.00000 -0.00003 -0.00003 3.12805 D5 -0.00455 0.00002 0.00000 -0.00001 -0.00001 -0.00456 D6 3.13508 0.00001 0.00000 -0.00003 -0.00003 3.13505 D7 -3.13260 0.00001 0.00000 -0.00001 -0.00002 -3.13262 D8 0.00702 0.00001 0.00000 -0.00003 -0.00003 0.00699 D9 -1.79542 -0.00037 0.00000 0.00000 0.00000 -1.79542 D10 1.39035 -0.00025 0.00000 0.00010 0.00010 1.39045 D11 0.00414 0.00005 0.00001 0.00005 0.00005 0.00420 D12 -3.12059 0.00005 0.00000 0.00016 0.00016 -3.12043 D13 3.10109 -0.00006 0.00001 -0.00006 -0.00005 3.10104 D14 -0.02365 -0.00007 0.00000 0.00005 0.00006 -0.02359 D15 -3.12394 0.00000 -0.00010 0.00016 0.00007 -3.12387 D16 -1.04356 0.00000 -0.00010 0.00019 0.00009 -1.04347 D17 1.08063 0.00000 -0.00010 0.00014 0.00004 1.08067 D18 -0.00324 -0.00002 -0.00001 -0.00001 -0.00002 -0.00326 D19 -3.13511 -0.00001 0.00000 -0.00001 -0.00001 -3.13512 D20 3.12125 -0.00002 0.00000 -0.00012 -0.00013 3.12112 D21 -0.01063 -0.00001 0.00000 -0.00012 -0.00012 -0.01075 D22 -0.00154 -0.00001 0.00000 -0.00003 -0.00003 -0.00156 D23 -3.13646 0.00000 0.00000 0.00003 0.00004 -3.13642 D24 3.13030 -0.00002 0.00000 -0.00004 -0.00003 3.13026 D25 -0.00462 0.00000 0.00000 0.00003 0.00003 -0.00460 D26 0.00545 0.00001 0.00000 0.00004 0.00004 0.00549 D27 -3.13417 0.00002 0.00000 0.00006 0.00006 -3.13411 D28 3.14037 0.00000 0.00000 -0.00002 -0.00002 3.14034 D29 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-5.107091D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3914 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3806 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3928 -DE/DX = 0.0 ! ! R6 R(3,4) 1.427 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0889 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0945 -DE/DX = 0.0 ! ! R9 R(4,16) 1.095 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3906 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0835 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3921 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3913 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.7202 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.0341 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.2413 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.213 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.2817 -DE/DX = 0.0 ! ! A6 A(3,2,5) 120.4565 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.8177 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.502 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.3773 -DE/DX = 0.0 ! ! A10 A(3,4,16) 110.884 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3904 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5334 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.1066 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6775 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.4207 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.8945 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.3306 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.6263 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0408 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6866 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1344 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1779 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.3024 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6339 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0636 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.4889 -DE/DX = 0.0001 ! ! D2 D(8,1,2,5) -0.0156 -DE/DX = -0.0001 ! ! D3 D(9,1,2,3) 1.7527 -DE/DX = 0.0001 ! ! D4 D(9,1,2,5) 179.226 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) -0.2605 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.6269 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -179.4849 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.4025 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -102.87 -DE/DX = -0.0004 ! ! D10 D(5,2,3,4) 79.6612 -DE/DX = -0.0003 ! ! D11 D(1,2,5,6) 0.2375 -DE/DX = 0.0001 ! ! D12 D(1,2,5,13) -178.7967 -DE/DX = 0.0001 ! ! D13 D(3,2,5,6) 177.6791 -DE/DX = -0.0001 ! ! D14 D(3,2,5,13) -1.3551 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -178.9886 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -59.7917 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.9154 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.1854 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) -179.6287 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 178.8342 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) -0.609 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0881 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.7059 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.3529 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) -0.2649 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.3121 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.5748 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) 179.9297 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.0429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03892644 RMS(Int)= 0.01147149 Iteration 2 RMS(Cart)= 0.00098795 RMS(Int)= 0.01144372 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.01144372 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01144372 Iteration 1 RMS(Cart)= 0.01598291 RMS(Int)= 0.00469018 Iteration 2 RMS(Cart)= 0.00655568 RMS(Int)= 0.00522614 Iteration 3 RMS(Cart)= 0.00268646 RMS(Int)= 0.00570652 Iteration 4 RMS(Cart)= 0.00110072 RMS(Int)= 0.00593569 Iteration 5 RMS(Cart)= 0.00045098 RMS(Int)= 0.00603425 Iteration 6 RMS(Cart)= 0.00018477 RMS(Int)= 0.00607537 Iteration 7 RMS(Cart)= 0.00007570 RMS(Int)= 0.00609234 Iteration 8 RMS(Cart)= 0.00003101 RMS(Int)= 0.00609931 Iteration 9 RMS(Cart)= 0.00001271 RMS(Int)= 0.00610217 Iteration 10 RMS(Cart)= 0.00000521 RMS(Int)= 0.00610334 Iteration 11 RMS(Cart)= 0.00000213 RMS(Int)= 0.00610382 Iteration 12 RMS(Cart)= 0.00000087 RMS(Int)= 0.00610401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110399 -0.632422 -0.238217 2 6 0 0.258152 0.324962 0.701580 3 8 0 1.598328 0.541502 0.952900 4 6 0 2.127769 -0.195787 2.054499 5 6 0 -0.714497 1.054066 1.381163 6 6 0 -2.059041 0.835626 1.101026 7 6 0 -2.434607 -0.110701 0.151458 8 6 0 -1.457507 -0.842261 -0.516568 9 1 0 0.663151 -1.190874 -0.751199 10 1 0 -1.743041 -1.580199 -1.257139 11 1 0 -3.482709 -0.275796 -0.066727 12 1 0 -2.815157 1.411361 1.621944 13 1 0 -0.411205 1.797704 2.108498 14 1 0 3.175451 0.088090 2.141395 15 1 0 1.606616 0.048488 2.985868 16 1 0 2.053989 -1.273759 1.874453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391271 0.000000 3 O 2.390943 1.380624 0.000000 4 C 3.233666 2.365805 1.427384 0.000000 5 C 2.414864 1.392649 2.407341 3.177104 0.000000 6 C 2.783153 2.406184 3.672165 4.416141 1.390680 7 C 2.413707 2.782695 4.163201 4.944095 2.414050 8 C 1.391478 2.406196 3.662275 4.458982 2.783793 9 H 1.083236 2.138306 2.603774 3.317718 3.388899 10 H 2.145228 3.386886 4.533281 5.278894 3.867544 11 H 3.395447 3.865909 5.246385 5.998622 3.395279 12 H 3.866906 3.387117 4.547870 5.215606 2.144390 13 H 3.391618 2.143928 2.636603 3.228516 1.083513 14 H 4.120498 3.261872 2.026184 1.088933 4.079553 15 H 3.715710 2.666976 2.091911 1.094860 2.995635 16 H 3.091806 2.675176 2.086159 1.095392 3.650564 6 7 8 9 10 6 C 0.000000 7 C 1.392216 0.000000 8 C 2.407023 1.391461 0.000000 9 H 3.866235 3.402597 2.161891 0.000000 10 H 3.390724 2.149844 1.083756 2.489440 0.000000 11 H 2.150753 1.083226 2.150507 4.300468 2.478909 12 H 1.083761 2.150307 3.390466 4.949956 4.288121 13 H 2.157766 3.400907 3.867187 4.273607 4.950912 14 H 5.388978 5.955847 5.421680 4.039122 6.206834 15 H 4.196338 4.938694 4.738073 4.048681 5.645877 16 H 4.686652 4.946606 4.270102 2.972432 4.931350 11 12 13 14 15 11 H 0.000000 12 H 2.478656 0.000000 13 H 4.297109 2.482937 0.000000 14 H 7.024195 6.156968 3.973407 0.000000 15 H 5.943460 4.823876 2.810896 1.782119 0.000000 16 H 5.951397 5.566166 3.945358 1.784256 1.784299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8241152 1.5551634 1.2634834 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8472295178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000541 0.027070 0.015105 Rot= 0.999998 0.001328 0.000724 -0.001324 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872395133 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000851146 0.001122979 -0.001250116 2 6 0.000160843 -0.004243253 0.003342416 3 8 0.000222972 0.002173161 -0.000198392 4 6 -0.000211953 -0.000232565 -0.000282272 5 6 0.000706834 0.001188125 -0.000971984 6 6 -0.000253261 -0.000000739 -0.000511218 7 6 0.000089155 0.000060997 0.000353429 8 6 0.000158847 -0.000231901 -0.000145516 9 1 -0.000064128 0.000014115 -0.000169444 10 1 -0.000042796 0.000019240 0.000010156 11 1 0.000013163 0.000021674 -0.000037293 12 1 0.000005061 -0.000065881 0.000028432 13 1 0.000242625 -0.000126447 -0.000000646 14 1 0.000012320 -0.000072341 -0.000085046 15 1 -0.000219564 0.000159551 -0.000270486 16 1 0.000031027 0.000213285 0.000187979 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243253 RMS 0.000930036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001627913 RMS 0.000434640 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 32 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00395 0.01802 0.01971 0.02164 0.02201 Eigenvalues --- 0.02271 0.02352 0.02535 0.02705 0.02904 Eigenvalues --- 0.09463 0.10223 0.11443 0.12179 0.12386 Eigenvalues --- 0.12909 0.15674 0.15953 0.18681 0.18891 Eigenvalues --- 0.19465 0.20712 0.21568 0.23695 0.24401 Eigenvalues --- 0.30595 0.32186 0.33956 0.34594 0.35383 Eigenvalues --- 0.35525 0.35689 0.35843 0.35893 0.36308 Eigenvalues --- 0.39550 0.42659 0.45230 0.48182 0.48480 Eigenvalues --- 0.518701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.03208609D-04 EMin= 3.94726163D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01095070 RMS(Int)= 0.00013037 Iteration 2 RMS(Cart)= 0.00019127 RMS(Int)= 0.00007919 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007919 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62912 0.00053 0.00000 0.00049 0.00051 2.62963 R2 2.62951 -0.00013 0.00000 -0.00029 -0.00030 2.62922 R3 2.04702 0.00003 0.00000 0.00021 0.00021 2.04723 R4 2.60900 0.00007 0.00000 0.00101 0.00101 2.61001 R5 2.63173 -0.00056 0.00000 -0.00107 -0.00104 2.63069 R6 2.69736 -0.00053 0.00000 -0.00038 -0.00038 2.69698 R7 2.05778 -0.00001 0.00000 0.00002 0.00002 2.05780 R8 2.06899 -0.00009 0.00000 0.00003 0.00003 2.06902 R9 2.06999 -0.00024 0.00000 -0.00082 -0.00082 2.06917 R10 2.62800 0.00025 0.00000 0.00051 0.00051 2.62851 R11 2.04754 -0.00002 0.00000 -0.00004 -0.00004 2.04750 R12 2.63091 -0.00021 0.00000 -0.00062 -0.00064 2.63027 R13 2.04801 -0.00002 0.00000 -0.00007 -0.00007 2.04794 R14 2.62948 0.00001 0.00000 0.00026 0.00023 2.62971 R15 2.04700 -0.00001 0.00000 0.00002 0.00002 2.04702 R16 2.04800 -0.00001 0.00000 -0.00010 -0.00010 2.04790 A1 2.08904 0.00010 0.00000 -0.00018 -0.00014 2.08890 A2 2.07771 0.00008 0.00000 0.00173 0.00171 2.07942 A3 2.11632 -0.00018 0.00000 -0.00153 -0.00155 2.11477 A4 2.08063 0.00163 0.00000 0.00855 0.00822 2.08885 A5 2.10004 -0.00009 0.00000 0.00025 0.00002 2.10006 A6 2.10251 -0.00154 0.00000 -0.00874 -0.00905 2.09346 A7 2.00372 -0.00096 0.00000 -0.00521 -0.00521 1.99851 A8 1.85855 0.00006 0.00000 0.00095 0.00095 1.85950 A9 1.94412 -0.00062 0.00000 -0.00439 -0.00439 1.93973 A10 1.93530 0.00031 0.00000 0.00269 0.00269 1.93799 A11 1.90914 0.00024 0.00000 0.00154 0.00154 1.91068 A12 1.91184 -0.00003 0.00000 -0.00053 -0.00053 1.91130 A13 1.90427 0.00005 0.00000 -0.00021 -0.00021 1.90406 A14 2.08830 0.00002 0.00000 0.00052 0.00056 2.08887 A15 2.08448 -0.00027 0.00000 -0.00340 -0.00342 2.08106 A16 2.11023 0.00026 0.00000 0.00295 0.00292 2.11316 A17 2.10015 0.00006 0.00000 -0.00066 -0.00067 2.09947 A18 2.08779 -0.00002 0.00000 0.00053 0.00054 2.08832 A19 2.09523 -0.00004 0.00000 0.00013 0.00013 2.09536 A20 2.08907 0.00006 0.00000 0.00054 0.00050 2.08957 A21 2.09670 -0.00002 0.00000 0.00001 0.00002 2.09672 A22 2.09741 -0.00004 0.00000 -0.00056 -0.00055 2.09687 A23 2.09960 -0.00014 0.00000 -0.00009 -0.00011 2.09949 A24 2.08799 0.00012 0.00000 0.00031 0.00031 2.08830 A25 2.09560 0.00002 0.00000 -0.00021 -0.00021 2.09539 D1 -3.12181 0.00069 0.00000 0.02123 0.02144 -3.10037 D2 0.02129 -0.00068 0.00000 -0.02336 -0.02338 -0.00209 D3 0.00358 0.00075 0.00000 0.02250 0.02267 0.02625 D4 -3.13651 -0.00062 0.00000 -0.02210 -0.02215 3.12453 D5 -0.01310 0.00030 0.00000 0.01138 0.01141 -0.00169 D6 3.12927 0.00018 0.00000 0.00530 0.00530 3.13457 D7 -3.13813 0.00023 0.00000 0.01005 0.01013 -3.12800 D8 0.00424 0.00012 0.00000 0.00398 0.00401 0.00826 D9 -1.64583 -0.00094 0.00000 0.00000 0.00000 -1.64583 D10 1.49426 0.00044 0.00000 0.04467 0.04466 1.53891 D11 -0.01744 0.00062 0.00000 0.02078 0.02077 0.00333 D12 -3.13921 0.00053 0.00000 0.01642 0.01637 -3.12284 D13 3.12568 -0.00077 0.00000 -0.02439 -0.02418 3.10149 D14 0.00391 -0.00086 0.00000 -0.02875 -0.02858 -0.02467 D15 -3.12387 0.00000 0.00000 -0.01096 -0.01096 -3.13483 D16 -1.04363 -0.00001 0.00000 -0.01096 -0.01096 -1.05459 D17 1.08071 -0.00016 0.00000 -0.01238 -0.01238 1.06833 D18 0.00537 -0.00017 0.00000 -0.00621 -0.00617 -0.00080 D19 -3.12935 -0.00019 0.00000 -0.00563 -0.00563 -3.13499 D20 3.12685 -0.00008 0.00000 -0.00185 -0.00177 3.12508 D21 -0.00788 -0.00010 0.00000 -0.00128 -0.00123 -0.00911 D22 0.00273 -0.00021 0.00000 -0.00565 -0.00567 -0.00295 D23 -3.13786 0.00001 0.00000 0.00067 0.00065 -3.13721 D24 3.13742 -0.00020 0.00000 -0.00623 -0.00621 3.13121 D25 -0.00316 0.00003 0.00000 0.00009 0.00011 -0.00305 D26 0.00115 0.00015 0.00000 0.00307 0.00304 0.00420 D27 -3.14122 0.00026 0.00000 0.00917 0.00919 -3.13204 D28 -3.14145 -0.00007 0.00000 -0.00326 -0.00327 3.13846 D29 -0.00064 0.00004 0.00000 0.00285 0.00287 0.00223 Item Value Threshold Converged? Maximum Force 0.001628 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.033534 0.001800 NO RMS Displacement 0.011028 0.001200 NO Predicted change in Energy=-1.023877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113153 -0.637905 -0.230831 2 6 0 0.253374 0.310380 0.719326 3 8 0 1.591069 0.550438 0.965364 4 6 0 2.136143 -0.195753 2.052994 5 6 0 -0.719432 1.052283 1.383531 6 6 0 -2.063645 0.839242 1.096392 7 6 0 -2.437388 -0.109799 0.149313 8 6 0 -1.459531 -0.844740 -0.514134 9 1 0 0.660286 -1.193152 -0.747676 10 1 0 -1.744073 -1.578744 -1.258906 11 1 0 -3.484798 -0.270761 -0.075252 12 1 0 -2.820266 1.421401 1.609296 13 1 0 -0.413575 1.798307 2.107305 14 1 0 3.182160 0.095530 2.135437 15 1 0 1.617979 0.035421 2.989381 16 1 0 2.070146 -1.272147 1.863393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391540 0.000000 3 O 2.397377 1.381156 0.000000 4 C 3.235845 2.362131 1.427181 0.000000 5 C 2.414638 1.392099 2.401068 3.187489 0.000000 6 C 2.783506 2.406335 3.668448 4.429957 1.390950 7 C 2.413602 2.782385 4.162970 4.954652 2.413525 8 C 1.391321 2.406193 3.666278 4.465445 2.783447 9 H 1.083345 2.139692 2.615525 3.319143 3.389343 10 H 2.145231 3.387032 4.539159 5.285586 3.867126 11 H 3.395142 3.865619 5.246111 6.010827 3.394959 12 H 3.867204 3.387282 4.542368 5.232404 2.144929 13 H 3.390024 2.141316 2.622939 3.237328 1.083489 14 H 4.122650 3.260264 2.026717 1.088942 4.086950 15 H 3.717520 2.662875 2.088686 1.094877 3.012682 16 H 3.091090 2.667198 2.087531 1.094956 3.662648 6 7 8 9 10 6 C 0.000000 7 C 1.391877 0.000000 8 C 2.407186 1.391584 0.000000 9 H 3.866655 3.402034 2.160916 0.000000 10 H 3.390606 2.149783 1.083702 2.488168 0.000000 11 H 2.150474 1.083239 2.150297 4.299382 2.478301 12 H 1.083723 2.150050 3.390568 4.950298 4.287848 13 H 2.159741 3.401532 3.866738 4.272345 4.950361 14 H 5.399184 5.963738 5.426751 4.041398 6.212289 15 H 4.217095 4.953088 4.745563 4.048724 5.653040 16 H 4.704730 4.960543 4.277141 2.968439 4.938726 11 12 13 14 15 11 H 0.000000 12 H 2.478450 0.000000 13 H 4.298489 2.486410 0.000000 14 H 7.033466 6.169593 3.978637 0.000000 15 H 5.960207 4.850113 2.830731 1.783114 0.000000 16 H 5.968126 5.588909 3.956773 1.783571 1.783827 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8408372 1.5518269 1.2604004 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7826969396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.002613 -0.001307 0.006796 Rot= 1.000000 0.000112 0.000404 -0.000208 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872497614 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000014420 0.000073638 -0.000125148 2 6 -0.000031960 -0.000022561 0.000198345 3 8 -0.000015003 -0.000155145 -0.000101394 4 6 0.000033142 0.000114575 0.000091683 5 6 0.000016317 0.000026196 -0.000001597 6 6 0.000004395 -0.000026503 -0.000025537 7 6 -0.000035863 0.000025698 0.000006978 8 6 0.000043652 0.000005844 -0.000003271 9 1 -0.000011129 -0.000012067 0.000001170 10 1 0.000004115 -0.000004851 0.000000329 11 1 0.000001944 0.000000898 0.000006277 12 1 -0.000003808 -0.000003051 -0.000003027 13 1 -0.000027237 -0.000012682 -0.000024697 14 1 -0.000004374 -0.000005006 0.000004015 15 1 0.000042274 -0.000018532 -0.000016366 16 1 -0.000002045 0.000013549 -0.000007760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198345 RMS 0.000052092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276585 RMS 0.000044217 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 32 out of 43 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= -1.02D-04 DEPred=-1.02D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 1.0624D+00 2.5584D-01 Trust test= 1.00D+00 RLast= 8.53D-02 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00394 0.01803 0.01971 0.02163 0.02202 Eigenvalues --- 0.02273 0.02344 0.02490 0.02699 0.02896 Eigenvalues --- 0.09467 0.10224 0.11469 0.12178 0.12397 Eigenvalues --- 0.12910 0.15674 0.15953 0.18689 0.18923 Eigenvalues --- 0.19465 0.20855 0.21578 0.23871 0.24462 Eigenvalues --- 0.30582 0.32214 0.33954 0.34589 0.35383 Eigenvalues --- 0.35525 0.35689 0.35851 0.35894 0.36305 Eigenvalues --- 0.39574 0.42659 0.45234 0.48166 0.48505 Eigenvalues --- 0.519231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.40198103D-07 EMin= 3.94239495D-03 Quartic linear search produced a step of 0.00898. Iteration 1 RMS(Cart)= 0.00127337 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62963 0.00004 0.00000 0.00015 0.00016 2.62979 R2 2.62922 -0.00003 0.00000 -0.00009 -0.00009 2.62913 R3 2.04723 0.00000 0.00000 -0.00001 -0.00001 2.04722 R4 2.61001 0.00004 0.00001 -0.00012 -0.00011 2.60990 R5 2.63069 0.00000 -0.00001 -0.00006 -0.00007 2.63062 R6 2.69698 0.00003 0.00000 -0.00004 -0.00005 2.69693 R7 2.05780 -0.00001 0.00000 -0.00002 -0.00002 2.05779 R8 2.06902 -0.00004 0.00000 -0.00008 -0.00008 2.06894 R9 2.06917 -0.00001 -0.00001 -0.00002 -0.00003 2.06914 R10 2.62851 0.00002 0.00000 0.00008 0.00008 2.62860 R11 2.04750 -0.00003 0.00000 -0.00007 -0.00007 2.04743 R12 2.63027 -0.00002 -0.00001 -0.00007 -0.00008 2.63019 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.62971 0.00001 0.00000 0.00006 0.00006 2.62977 R15 2.04702 0.00000 0.00000 -0.00001 -0.00001 2.04701 R16 2.04790 0.00000 0.00000 0.00001 0.00001 2.04791 A1 2.08890 0.00001 0.00000 0.00008 0.00008 2.08898 A2 2.07942 0.00001 0.00002 0.00001 0.00003 2.07945 A3 2.11477 -0.00002 -0.00001 -0.00009 -0.00011 2.11466 A4 2.08885 -0.00006 0.00007 -0.00031 -0.00023 2.08861 A5 2.10006 -0.00003 0.00000 -0.00010 -0.00010 2.09996 A6 2.09346 0.00008 -0.00008 0.00037 0.00029 2.09375 A7 1.99851 0.00028 -0.00005 0.00111 0.00106 1.99957 A8 1.85950 0.00000 0.00001 -0.00006 -0.00005 1.85945 A9 1.93973 0.00005 -0.00004 0.00032 0.00028 1.94001 A10 1.93799 -0.00003 0.00002 -0.00014 -0.00011 1.93788 A11 1.91068 -0.00002 0.00001 -0.00014 -0.00012 1.91056 A12 1.91130 0.00000 0.00000 -0.00001 -0.00001 1.91129 A13 1.90406 0.00000 0.00000 0.00002 0.00002 1.90408 A14 2.08887 0.00000 0.00001 -0.00003 -0.00003 2.08884 A15 2.08106 0.00002 -0.00003 0.00025 0.00022 2.08127 A16 2.11316 -0.00002 0.00003 -0.00022 -0.00019 2.11297 A17 2.09947 0.00002 -0.00001 0.00014 0.00013 2.09961 A18 2.08832 -0.00001 0.00000 -0.00011 -0.00010 2.08822 A19 2.09536 -0.00002 0.00000 -0.00003 -0.00003 2.09533 A20 2.08957 -0.00002 0.00000 -0.00012 -0.00011 2.08946 A21 2.09672 0.00000 0.00000 0.00003 0.00003 2.09675 A22 2.09687 0.00001 0.00000 0.00009 0.00009 2.09695 A23 2.09949 0.00001 0.00000 0.00002 0.00002 2.09951 A24 2.08830 -0.00001 0.00000 -0.00007 -0.00006 2.08824 A25 2.09539 0.00000 0.00000 0.00004 0.00004 2.09543 D1 -3.10037 0.00004 0.00019 0.00066 0.00085 -3.09952 D2 -0.00209 -0.00003 -0.00021 -0.00011 -0.00032 -0.00241 D3 0.02625 0.00005 0.00020 0.00089 0.00109 0.02735 D4 3.12453 -0.00002 -0.00020 0.00012 -0.00008 3.12445 D5 -0.00169 0.00001 0.00010 0.00008 0.00018 -0.00151 D6 3.13457 0.00001 0.00005 0.00012 0.00017 3.13473 D7 -3.12800 0.00000 0.00009 -0.00016 -0.00007 -3.12807 D8 0.00826 0.00000 0.00004 -0.00012 -0.00008 0.00818 D9 -1.64583 -0.00014 0.00000 0.00000 0.00000 -1.64583 D10 1.53891 -0.00006 0.00040 0.00078 0.00118 1.54009 D11 0.00333 0.00003 0.00019 0.00013 0.00032 0.00365 D12 -3.12284 0.00003 0.00015 0.00035 0.00049 -3.12234 D13 3.10149 -0.00005 -0.00022 -0.00065 -0.00087 3.10062 D14 -0.02467 -0.00004 -0.00026 -0.00044 -0.00070 -0.02537 D15 -3.13483 -0.00001 -0.00010 -0.00149 -0.00158 -3.13641 D16 -1.05459 -0.00001 -0.00010 -0.00151 -0.00161 -1.05620 D17 1.06833 0.00000 -0.00011 -0.00136 -0.00147 1.06686 D18 -0.00080 -0.00001 -0.00006 -0.00012 -0.00018 -0.00098 D19 -3.13499 -0.00001 -0.00005 -0.00004 -0.00009 -3.13508 D20 3.12508 -0.00002 -0.00002 -0.00034 -0.00035 3.12472 D21 -0.00911 -0.00001 -0.00001 -0.00026 -0.00027 -0.00938 D22 -0.00295 0.00000 -0.00005 0.00009 0.00004 -0.00291 D23 -3.13721 0.00000 0.00001 -0.00004 -0.00003 -3.13724 D24 3.13121 -0.00001 -0.00006 0.00001 -0.00005 3.13117 D25 -0.00305 -0.00001 0.00000 -0.00012 -0.00012 -0.00317 D26 0.00420 0.00000 0.00003 -0.00007 -0.00004 0.00416 D27 -3.13204 0.00001 0.00008 -0.00011 -0.00003 -3.13207 D28 3.13846 0.00000 -0.00003 0.00006 0.00003 3.13849 D29 0.00223 0.00000 0.00003 0.00002 0.00004 0.00227 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006016 0.001800 NO RMS Displacement 0.001273 0.001200 NO Predicted change in Energy=-2.783836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113489 -0.638053 -0.230248 2 6 0 0.252800 0.309964 0.720388 3 8 0 1.590457 0.550150 0.966198 4 6 0 2.137285 -0.195792 2.053085 5 6 0 -0.720226 1.052101 1.383936 6 6 0 -2.064342 0.839306 1.095947 7 6 0 -2.437835 -0.109497 0.148592 8 6 0 -1.459697 -0.844587 -0.514342 9 1 0 0.660052 -1.193518 -0.746700 10 1 0 -1.743890 -1.578487 -1.259358 11 1 0 -3.485160 -0.270202 -0.076526 12 1 0 -2.821097 1.421640 1.608457 13 1 0 -0.414879 1.798241 2.107751 14 1 0 3.183540 0.095193 2.133425 15 1 0 1.621163 0.035738 2.990459 16 1 0 2.070612 -1.272197 1.863870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391623 0.000000 3 O 2.397236 1.381100 0.000000 4 C 3.236539 2.362869 1.427155 0.000000 5 C 2.414610 1.392065 2.401191 3.189102 0.000000 6 C 2.783382 2.406324 3.668515 4.431841 1.390995 7 C 2.413602 2.782520 4.163022 4.956436 2.413620 8 C 1.391274 2.406282 3.666161 4.466643 2.783469 9 H 1.083341 2.139780 2.615349 3.319107 3.389333 10 H 2.145155 3.387096 4.538950 5.286553 3.867155 11 H 3.395160 3.865748 5.246155 6.012709 3.395039 12 H 3.867081 3.387231 4.542444 5.234437 2.144907 13 H 3.390074 2.141387 2.623404 3.239244 1.083453 14 H 4.122499 3.260680 2.026652 1.088933 4.088618 15 H 3.719673 2.664740 2.088827 1.094833 3.015960 16 H 3.091564 2.667437 2.087417 1.094940 3.663534 6 7 8 9 10 6 C 0.000000 7 C 1.391835 0.000000 8 C 2.407098 1.391615 0.000000 9 H 3.866529 3.401992 2.160805 0.000000 10 H 3.390557 2.149841 1.083709 2.487962 0.000000 11 H 2.150447 1.083233 2.150372 4.299352 2.478452 12 H 1.083724 2.149994 3.390497 4.950173 4.287832 13 H 2.159637 3.401487 3.866724 4.272469 4.950352 14 H 5.400957 5.965007 5.427109 4.040283 6.212226 15 H 4.221119 4.957092 4.748716 4.049835 5.655992 16 H 4.705954 4.961869 4.278064 2.968324 4.939514 11 12 13 14 15 11 H 0.000000 12 H 2.478402 0.000000 13 H 4.298388 2.486163 0.000000 14 H 7.034838 6.171768 3.981162 0.000000 15 H 5.964438 4.854310 2.833912 1.782994 0.000000 16 H 5.969567 5.590243 3.957870 1.783542 1.783788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8425908 1.5512278 1.2599109 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7648277871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.18D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000306 -0.000006 0.000347 Rot= 1.000000 -0.000036 0.000048 0.000001 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) = -346.872497930 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000004514 0.000064408 -0.000066571 2 6 -0.000018432 -0.000058255 0.000119248 3 8 0.000038301 -0.000077794 -0.000092968 4 6 -0.000013649 0.000074118 0.000054255 5 6 -0.000014053 0.000007549 0.000003873 6 6 0.000006817 -0.000003205 -0.000002237 7 6 -0.000006447 0.000008251 0.000005918 8 6 0.000016541 -0.000004486 -0.000006746 9 1 -0.000002188 -0.000000471 -0.000002344 10 1 -0.000000706 0.000000502 0.000000896 11 1 0.000001303 0.000000568 0.000000958 12 1 -0.000004735 -0.000001450 -0.000003459 13 1 -0.000002605 -0.000006781 -0.000005768 14 1 -0.000002367 -0.000001269 -0.000002402 15 1 0.000002470 -0.000002089 -0.000004300 16 1 0.000004264 0.000000405 0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119248 RMS 0.000033026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123097 RMS 0.000020653 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 32 out of 43 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= -3.17D-07 DEPred=-2.78D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.77D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00401 0.01803 0.01973 0.02161 0.02201 Eigenvalues --- 0.02269 0.02349 0.02451 0.02695 0.02893 Eigenvalues --- 0.09454 0.10225 0.11557 0.12181 0.12335 Eigenvalues --- 0.12907 0.15658 0.15948 0.18065 0.18969 Eigenvalues --- 0.19464 0.20256 0.21584 0.22596 0.24417 Eigenvalues --- 0.30583 0.32242 0.33951 0.34561 0.35384 Eigenvalues --- 0.35527 0.35685 0.35799 0.35893 0.36303 Eigenvalues --- 0.39470 0.42659 0.45172 0.48066 0.48383 Eigenvalues --- 0.509491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.16030 -0.16030 Iteration 1 RMS(Cart)= 0.00022913 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 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 2.62979 0.00001 0.00002 0.00000 0.00002 2.62981 R2 2.62913 -0.00001 -0.00001 -0.00001 -0.00002 2.62910 R3 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R4 2.60990 0.00002 -0.00002 0.00002 0.00001 2.60991 R5 2.63062 0.00001 -0.00001 0.00002 0.00001 2.63064 R6 2.69693 0.00000 -0.00001 -0.00004 -0.00005 2.69689 R7 2.05779 0.00000 0.00000 0.00000 -0.00001 2.05778 R8 2.06894 -0.00001 -0.00001 0.00000 -0.00001 2.06892 R9 2.06914 0.00000 0.00000 0.00001 0.00000 2.06914 R10 2.62860 0.00000 0.00001 -0.00002 -0.00001 2.62859 R11 2.04743 -0.00001 -0.00001 -0.00001 -0.00002 2.04741 R12 2.63019 -0.00001 -0.00001 -0.00001 -0.00002 2.63017 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04795 R14 2.62977 0.00001 0.00001 0.00001 0.00002 2.62979 R15 2.04701 0.00000 0.00000 0.00000 -0.00001 2.04701 R16 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 A1 2.08898 0.00000 0.00001 0.00000 0.00002 2.08900 A2 2.07945 0.00000 0.00000 0.00001 0.00001 2.07947 A3 2.11466 -0.00001 -0.00002 -0.00001 -0.00003 2.11463 A4 2.08861 -0.00001 -0.00004 -0.00001 -0.00005 2.08856 A5 2.09996 -0.00001 -0.00002 0.00000 -0.00002 2.09994 A6 2.09375 0.00002 0.00005 0.00002 0.00006 2.09381 A7 1.99957 0.00005 0.00017 0.00007 0.00024 1.99981 A8 1.85945 0.00000 -0.00001 -0.00003 -0.00003 1.85941 A9 1.94001 0.00000 0.00005 -0.00001 0.00004 1.94005 A10 1.93788 0.00000 -0.00002 0.00005 0.00003 1.93790 A11 1.91056 0.00000 -0.00002 0.00002 0.00000 1.91056 A12 1.91129 0.00000 0.00000 -0.00003 -0.00003 1.91126 A13 1.90408 0.00000 0.00000 0.00000 0.00000 1.90408 A14 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A15 2.08127 0.00000 0.00003 -0.00003 0.00000 2.08127 A16 2.11297 0.00000 -0.00003 0.00003 0.00000 2.11297 A17 2.09961 0.00000 0.00002 -0.00001 0.00001 2.09962 A18 2.08822 0.00000 -0.00002 0.00004 0.00003 2.08825 A19 2.09533 -0.00001 -0.00001 -0.00004 -0.00004 2.09529 A20 2.08946 0.00000 -0.00002 0.00001 0.00000 2.08946 A21 2.09675 0.00000 0.00000 -0.00002 -0.00001 2.09674 A22 2.09695 0.00000 0.00001 0.00000 0.00002 2.09697 A23 2.09951 0.00000 0.00000 -0.00001 -0.00001 2.09950 A24 2.08824 0.00000 -0.00001 0.00003 0.00002 2.08825 A25 2.09543 0.00000 0.00001 -0.00002 -0.00001 2.09542 D1 -3.09952 0.00002 0.00014 -0.00001 0.00013 -3.09939 D2 -0.00241 -0.00002 -0.00005 0.00002 -0.00003 -0.00244 D3 0.02735 0.00002 0.00018 -0.00006 0.00011 0.02746 D4 3.12445 -0.00002 -0.00001 -0.00003 -0.00005 3.12441 D5 -0.00151 0.00001 0.00003 0.00000 0.00003 -0.00149 D6 3.13473 0.00001 0.00003 0.00000 0.00002 3.13476 D7 -3.12807 0.00001 -0.00001 0.00005 0.00004 -3.12803 D8 0.00818 0.00000 -0.00001 0.00005 0.00004 0.00822 D9 -1.64583 -0.00012 0.00000 0.00000 0.00000 -1.64583 D10 1.54009 -0.00008 0.00019 -0.00003 0.00016 1.54025 D11 0.00365 0.00002 0.00005 -0.00004 0.00001 0.00366 D12 -3.12234 0.00002 0.00008 -0.00003 0.00005 -3.12230 D13 3.10062 -0.00002 -0.00014 -0.00001 -0.00015 3.10047 D14 -0.02537 -0.00002 -0.00011 -0.00001 -0.00012 -0.02548 D15 -3.13641 0.00000 -0.00025 0.00037 0.00012 -3.13630 D16 -1.05620 0.00000 -0.00026 0.00037 0.00012 -1.05608 D17 1.06686 0.00000 -0.00024 0.00040 0.00016 1.06702 D18 -0.00098 -0.00001 -0.00003 0.00004 0.00001 -0.00097 D19 -3.13508 0.00000 -0.00002 0.00004 0.00003 -3.13506 D20 3.12472 -0.00001 -0.00006 0.00003 -0.00002 3.12470 D21 -0.00938 0.00000 -0.00004 0.00004 -0.00001 -0.00939 D22 -0.00291 0.00000 0.00001 -0.00002 -0.00001 -0.00292 D23 -3.13724 0.00000 -0.00001 -0.00001 -0.00002 -3.13726 D24 3.13117 -0.00001 -0.00001 -0.00002 -0.00003 3.13114 D25 -0.00317 0.00000 -0.00002 -0.00001 -0.00003 -0.00320 D26 0.00416 0.00000 -0.00001 0.00000 0.00000 0.00416 D27 -3.13207 0.00001 0.00000 0.00000 0.00000 -3.13207 D28 3.13849 0.00000 0.00001 -0.00001 0.00000 3.13849 D29 0.00227 0.00000 0.00001 -0.00001 0.00000 0.00227 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000949 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-9.673790D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3913 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3811 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4272 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0889 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0948 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0949 -DE/DX = 0.0 ! ! R10 R(5,6) 1.391 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0835 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3918 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3916 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6897 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.1438 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.1609 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6687 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.3191 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.9631 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.5668 -DE/DX = 0.0001 ! ! A8 A(3,4,14) 106.5386 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1546 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.0321 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4669 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.5088 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0956 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6816 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.2481 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.0641 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.2987 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.6462 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0537 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.7174 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1348 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1465 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.293 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6471 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0592 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.5891 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -0.138 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 1.5668 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 179.0179 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) -0.0866 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.607 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -179.2251 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.4686 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -94.299 -DE/DX = -0.0001 ! ! D10 D(5,2,3,4) 88.2407 -DE/DX = -0.0001 ! ! D11 D(1,2,5,6) 0.2089 -DE/DX = 0.0 ! ! D12 D(1,2,5,13) -178.8971 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) 177.6526 -DE/DX = 0.0 ! ! D14 D(3,2,5,13) -1.4535 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -179.7033 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.5156 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.1265 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) -0.0559 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) -179.627 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 179.0335 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) -0.5376 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1666 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.7509 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.4027 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) -0.1815 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.2383 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.4541 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) 179.8225 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.1301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03885831 RMS(Int)= 0.01147268 Iteration 2 RMS(Cart)= 0.00098800 RMS(Int)= 0.01144479 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.01144479 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01144479 Iteration 1 RMS(Cart)= 0.01593105 RMS(Int)= 0.00469154 Iteration 2 RMS(Cart)= 0.00653084 RMS(Int)= 0.00522764 Iteration 3 RMS(Cart)= 0.00267620 RMS(Int)= 0.00570829 Iteration 4 RMS(Cart)= 0.00109663 RMS(Int)= 0.00593765 Iteration 5 RMS(Cart)= 0.00044937 RMS(Int)= 0.00603632 Iteration 6 RMS(Cart)= 0.00018414 RMS(Int)= 0.00607749 Iteration 7 RMS(Cart)= 0.00007546 RMS(Int)= 0.00609448 Iteration 8 RMS(Cart)= 0.00003092 RMS(Int)= 0.00610146 Iteration 9 RMS(Cart)= 0.00001267 RMS(Int)= 0.00610432 Iteration 10 RMS(Cart)= 0.00000519 RMS(Int)= 0.00610550 Iteration 11 RMS(Cart)= 0.00000213 RMS(Int)= 0.00610598 Iteration 12 RMS(Cart)= 0.00000087 RMS(Int)= 0.00610618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097950 -0.625459 -0.183809 2 6 0 0.245996 0.362234 0.734205 3 8 0 1.577296 0.606115 1.009298 4 6 0 2.137901 -0.232439 2.019387 5 6 0 -0.743482 1.102066 1.375470 6 6 0 -2.081557 0.864657 1.078665 7 6 0 -2.432580 -0.113292 0.152394 8 6 0 -1.438251 -0.856503 -0.476855 9 1 0 0.687976 -1.190433 -0.670463 10 1 0 -1.705304 -1.617726 -1.200561 11 1 0 -3.475329 -0.294076 -0.078715 12 1 0 -2.851335 1.448620 1.569516 13 1 0 -0.455489 1.867093 2.086592 14 1 0 3.177117 0.072386 2.133305 15 1 0 1.614198 -0.107020 2.973044 16 1 0 2.096088 -1.286222 1.723461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391613 0.000000 3 O 2.397234 1.381128 0.000000 4 C 3.163474 2.363183 1.427491 0.000000 5 C 2.415037 1.391990 2.401262 3.240046 0.000000 6 C 2.783699 2.405947 3.668632 4.460090 1.391008 7 C 2.413678 2.781977 4.163044 4.938538 2.413724 8 C 1.391282 2.405967 3.666256 4.405626 2.783848 9 H 1.083378 2.139910 2.615354 3.202394 3.389759 10 H 2.145219 3.386906 4.539208 5.201664 3.867597 11 H 3.395224 3.865209 5.246250 5.992844 3.395122 12 H 3.867439 3.386951 4.542734 5.284016 2.144948 13 H 3.390482 2.141409 2.623517 3.337398 1.083467 14 H 4.072109 3.260823 2.026743 1.088975 4.123791 15 H 3.628492 2.665441 2.089551 1.095197 3.093992 16 H 2.981289 2.668121 2.088089 1.095344 3.726683 6 7 8 9 10 6 C 0.000000 7 C 1.391970 0.000000 8 C 2.407463 1.391764 0.000000 9 H 3.866931 3.402233 2.160980 0.000000 10 H 3.390967 2.150055 1.083756 2.488246 0.000000 11 H 2.150532 1.083245 2.150471 4.299619 2.478624 12 H 1.083747 2.150154 3.390876 4.950640 4.288262 13 H 2.159836 3.401755 3.867177 4.272860 4.950896 14 H 5.421588 5.952074 5.383066 3.956217 6.148917 15 H 4.265142 4.932801 4.667010 3.912393 5.542590 16 H 4.742864 4.934860 4.185403 2.778997 4.807325 11 12 13 14 15 11 H 0.000000 12 H 2.478512 0.000000 13 H 4.298679 2.486477 0.000000 14 H 7.020140 6.209196 4.052035 0.000000 15 H 5.937299 4.932636 2.994415 1.783274 0.000000 16 H 5.939097 5.655091 4.072567 1.783932 1.784431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8194133 1.5570168 1.2649383 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9014423042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000455 0.024328 0.018141 Rot= 0.999998 0.001305 0.000989 -0.001068 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872390865 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000868963 0.000955581 -0.001280142 2 6 0.000380429 -0.003883141 0.003248704 3 8 -0.000200960 0.002000212 0.000051201 4 6 -0.000058260 -0.000341679 -0.000401565 5 6 0.000665869 0.001251266 -0.001008495 6 6 -0.000171539 -0.000018146 -0.000578652 7 6 -0.000006510 0.000067229 0.000348399 8 6 0.000258636 -0.000172154 -0.000097355 9 1 -0.000124758 -0.000020176 -0.000183537 10 1 -0.000040935 0.000012502 0.000019553 11 1 0.000013338 0.000010331 -0.000023981 12 1 0.000017034 -0.000067237 0.000037950 13 1 0.000162919 -0.000161796 -0.000007360 14 1 -0.000008659 -0.000071534 -0.000105936 15 1 -0.000109070 0.000172875 -0.000298211 16 1 0.000091430 0.000265866 0.000279425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003883141 RMS 0.000883276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001574961 RMS 0.000406414 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 33 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00401 0.01803 0.01973 0.02161 0.02201 Eigenvalues --- 0.02270 0.02349 0.02454 0.02695 0.02893 Eigenvalues --- 0.09453 0.10225 0.11553 0.12181 0.12335 Eigenvalues --- 0.12905 0.15657 0.15949 0.18059 0.18975 Eigenvalues --- 0.19462 0.20257 0.21581 0.22595 0.24422 Eigenvalues --- 0.30583 0.32240 0.33951 0.34561 0.35383 Eigenvalues --- 0.35527 0.35685 0.35799 0.35893 0.36303 Eigenvalues --- 0.39466 0.42662 0.45166 0.48065 0.48384 Eigenvalues --- 0.509431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16660926D-04 EMin= 4.01377782D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01573142 RMS(Int)= 0.00015369 Iteration 2 RMS(Cart)= 0.00022323 RMS(Int)= 0.00008617 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008617 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62977 0.00062 0.00000 0.00107 0.00109 2.63086 R2 2.62914 -0.00020 0.00000 -0.00070 -0.00071 2.62844 R3 2.04729 0.00000 0.00000 0.00014 0.00014 2.04743 R4 2.60995 -0.00002 0.00000 0.00006 0.00006 2.61001 R5 2.63048 -0.00048 0.00000 -0.00083 -0.00080 2.62968 R6 2.69757 -0.00042 0.00000 -0.00086 -0.00086 2.69671 R7 2.05786 -0.00004 0.00000 -0.00011 -0.00011 2.05776 R8 2.06962 -0.00019 0.00000 -0.00035 -0.00035 2.06928 R9 2.06990 -0.00033 0.00000 -0.00108 -0.00108 2.06882 R10 2.62862 0.00022 0.00000 0.00048 0.00048 2.62910 R11 2.04746 -0.00008 0.00000 -0.00033 -0.00033 2.04713 R12 2.63044 -0.00024 0.00000 -0.00086 -0.00088 2.62956 R13 2.04798 -0.00003 0.00000 -0.00004 -0.00004 2.04794 R14 2.63005 0.00000 0.00000 0.00043 0.00040 2.63045 R15 2.04704 -0.00001 0.00000 -0.00004 -0.00004 2.04700 R16 2.04800 -0.00001 0.00000 -0.00009 -0.00009 2.04791 A1 2.08853 0.00012 0.00000 0.00016 0.00021 2.08874 A2 2.07963 0.00014 0.00000 0.00219 0.00217 2.08179 A3 2.11489 -0.00026 0.00000 -0.00233 -0.00235 2.11254 A4 2.08859 0.00157 0.00000 0.00797 0.00759 2.09617 A5 2.10069 -0.00017 0.00000 -0.00041 -0.00067 2.10002 A6 2.09391 -0.00140 0.00000 -0.00751 -0.00787 2.08604 A7 1.99958 -0.00011 0.00000 0.00049 0.00049 2.00006 A8 1.85914 0.00000 0.00000 0.00010 0.00010 1.85924 A9 1.94023 -0.00054 0.00000 -0.00339 -0.00339 1.93684 A10 1.93797 0.00041 0.00000 0.00344 0.00344 1.94142 A11 1.91048 0.00018 0.00000 0.00092 0.00092 1.91139 A12 1.91133 -0.00009 0.00000 -0.00111 -0.00111 1.91022 A13 1.90410 0.00003 0.00000 0.00004 0.00004 1.90415 A14 2.08837 0.00002 0.00000 0.00062 0.00067 2.08905 A15 2.08140 -0.00021 0.00000 -0.00267 -0.00270 2.07869 A16 2.11326 0.00018 0.00000 0.00212 0.00210 2.11536 A17 2.09957 0.00012 0.00000 -0.00017 -0.00018 2.09939 A18 2.08824 -0.00005 0.00000 0.00028 0.00028 2.08852 A19 2.09537 -0.00006 0.00000 -0.00011 -0.00010 2.09526 A20 2.08963 0.00000 0.00000 0.00004 -0.00001 2.08962 A21 2.09667 0.00001 0.00000 0.00020 0.00022 2.09689 A22 2.09688 -0.00002 0.00000 -0.00025 -0.00023 2.09665 A23 2.09942 -0.00008 0.00000 0.00014 0.00012 2.09954 A24 2.08827 0.00009 0.00000 0.00015 0.00015 2.08841 A25 2.09549 0.00000 0.00000 -0.00030 -0.00030 2.09520 D1 -3.12369 0.00070 0.00000 0.02395 0.02415 -3.09954 D2 0.01917 -0.00068 0.00000 -0.02430 -0.02431 -0.00513 D3 0.00023 0.00076 0.00000 0.02544 0.02559 0.02582 D4 -3.14010 -0.00061 0.00000 -0.02282 -0.02286 3.12023 D5 -0.01007 0.00030 0.00000 0.01198 0.01202 0.00195 D6 3.12898 0.00019 0.00000 0.00592 0.00592 3.13490 D7 -3.13361 0.00023 0.00000 0.01042 0.01050 -3.12312 D8 0.00543 0.00012 0.00000 0.00436 0.00440 0.00983 D9 -1.49624 -0.00072 0.00000 0.00000 0.00000 -1.49624 D10 1.64409 0.00064 0.00000 0.04807 0.04807 1.69216 D11 -0.01796 0.00061 0.00000 0.02134 0.02131 0.00335 D12 -3.14102 0.00052 0.00000 0.01693 0.01688 -3.12414 D13 3.12491 -0.00077 0.00000 -0.02707 -0.02687 3.09803 D14 0.00185 -0.00086 0.00000 -0.03148 -0.03131 -0.02946 D15 -3.13629 -0.00001 0.00000 -0.01383 -0.01383 3.13306 D16 -1.05624 -0.00009 0.00000 -0.01455 -0.01454 -1.07079 D17 1.06706 -0.00013 0.00000 -0.01445 -0.01446 1.05261 D18 0.00763 -0.00016 0.00000 -0.00604 -0.00600 0.00163 D19 -3.12928 -0.00019 0.00000 -0.00592 -0.00592 -3.13521 D20 3.13034 -0.00007 0.00000 -0.00160 -0.00153 3.12881 D21 -0.00657 -0.00010 0.00000 -0.00149 -0.00145 -0.00802 D22 0.00138 -0.00022 0.00000 -0.00614 -0.00616 -0.00478 D23 -3.13868 0.00000 0.00000 0.00005 0.00003 -3.13864 D24 3.13827 -0.00019 0.00000 -0.00625 -0.00624 3.13204 D25 -0.00178 0.00003 0.00000 -0.00006 -0.00005 -0.00183 D26 -0.00016 0.00015 0.00000 0.00316 0.00314 0.00298 D27 -3.13919 0.00026 0.00000 0.00924 0.00926 -3.12993 D28 3.13990 -0.00007 0.00000 -0.00303 -0.00305 3.13685 D29 0.00087 0.00004 0.00000 0.00305 0.00307 0.00393 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.049181 0.001800 NO RMS Displacement 0.015762 0.001200 NO Predicted change in Energy=-1.093022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103020 -0.632502 -0.173516 2 6 0 0.238532 0.345082 0.757005 3 8 0 1.566790 0.610865 1.026624 4 6 0 2.151808 -0.232274 2.018241 5 6 0 -0.751691 1.098912 1.379628 6 6 0 -2.088807 0.869277 1.071412 7 6 0 -2.437607 -0.110274 0.146699 8 6 0 -1.441917 -0.858176 -0.475265 9 1 0 0.682562 -1.195781 -0.662845 10 1 0 -1.707136 -1.614923 -1.204245 11 1 0 -3.479255 -0.285254 -0.093574 12 1 0 -2.859248 1.460683 1.552158 13 1 0 -0.462809 1.865540 2.088399 14 1 0 3.189428 0.082193 2.119226 15 1 0 1.640224 -0.119671 2.979831 16 1 0 2.117442 -1.283697 1.715156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392192 0.000000 3 O 2.403032 1.381160 0.000000 4 C 3.169894 2.363193 1.427036 0.000000 5 C 2.414710 1.391568 2.395444 3.257328 0.000000 6 C 2.783619 2.406271 3.664993 4.482490 1.391262 7 C 2.413619 2.782363 4.162872 4.957851 2.413413 8 C 1.390908 2.406289 3.669614 4.418617 2.783386 9 H 1.083451 2.141821 2.626811 3.205503 3.390339 10 H 2.144934 3.387292 4.544172 5.214171 3.867064 11 H 3.394987 3.865585 5.245993 6.014270 3.394974 12 H 3.867320 3.387192 4.537420 5.309804 2.145330 13 H 3.389089 2.139224 2.611675 3.352904 1.083295 14 H 4.075251 3.260758 2.026383 1.088918 4.136803 15 H 3.639436 2.668650 2.086646 1.095013 3.125196 16 H 2.986903 2.664823 2.089655 1.094775 3.744506 6 7 8 9 10 6 C 0.000000 7 C 1.391501 0.000000 8 C 2.407233 1.391975 0.000000 9 H 3.866859 3.401344 2.159299 0.000000 10 H 3.390507 2.150025 1.083706 2.485850 0.000000 11 H 2.150228 1.083227 2.150505 4.298122 2.478309 12 H 1.083724 2.149652 3.390631 4.950501 4.287712 13 H 2.161174 3.402039 3.866478 4.272342 4.950099 14 H 5.438490 5.965855 5.391199 3.956958 6.156460 15 H 4.304155 4.965424 4.688568 3.917170 5.563011 16 H 4.768882 4.958372 4.200958 2.778759 4.822863 11 12 13 14 15 11 H 0.000000 12 H 2.478132 0.000000 13 H 4.299520 2.488852 0.000000 14 H 7.035825 6.229629 4.064494 0.000000 15 H 5.973467 4.978053 3.026295 1.783654 0.000000 16 H 5.965854 5.685563 4.088361 1.782718 1.783844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8451365 1.5511418 1.2591595 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7575464800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.004105 -0.002109 0.008604 Rot= 1.000000 -0.000068 0.000675 -0.000069 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872501853 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000006965 -0.000063028 0.000014982 2 6 0.000040487 0.000056103 -0.000082139 3 8 -0.000186562 0.000074611 0.000115289 4 6 0.000092448 -0.000062570 -0.000022523 5 6 0.000085620 0.000027304 -0.000025927 6 6 -0.000022059 -0.000022226 -0.000015620 7 6 -0.000010055 -0.000013128 -0.000026211 8 6 -0.000028738 0.000038351 0.000017825 9 1 -0.000006189 -0.000020059 0.000023334 10 1 0.000005245 -0.000010415 0.000002083 11 1 -0.000006345 -0.000007668 0.000001605 12 1 0.000021547 0.000003808 0.000008744 13 1 -0.000014004 0.000005575 0.000003975 14 1 0.000014254 -0.000015353 0.000007024 15 1 0.000023468 -0.000002962 -0.000008767 16 1 -0.000016082 0.000011658 -0.000013671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186562 RMS 0.000045573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149323 RMS 0.000033844 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 33 out of 43 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=-1.09D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.20D-02 DXNew= 1.0624D+00 2.7602D-01 Trust test= 1.02D+00 RLast= 9.20D-02 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.01803 0.01974 0.02157 0.02202 Eigenvalues --- 0.02267 0.02331 0.02440 0.02694 0.02887 Eigenvalues --- 0.09453 0.10228 0.11571 0.12179 0.12337 Eigenvalues --- 0.12906 0.15658 0.15948 0.18073 0.18994 Eigenvalues --- 0.19448 0.20315 0.21593 0.22605 0.24384 Eigenvalues --- 0.30568 0.32246 0.33953 0.34561 0.35384 Eigenvalues --- 0.35527 0.35685 0.35799 0.35893 0.36320 Eigenvalues --- 0.39480 0.42660 0.45170 0.48066 0.48352 Eigenvalues --- 0.509491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.79657222D-07 EMin= 3.99731598D-03 Quartic linear search produced a step of 0.02610. Iteration 1 RMS(Cart)= 0.00155459 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63086 0.00003 0.00003 0.00008 0.00011 2.63097 R2 2.62844 0.00001 -0.00002 0.00001 -0.00001 2.62843 R3 2.04743 0.00000 0.00000 -0.00001 -0.00001 2.04741 R4 2.61001 -0.00006 0.00000 -0.00021 -0.00021 2.60980 R5 2.62968 -0.00004 -0.00002 -0.00009 -0.00011 2.62957 R6 2.69671 0.00006 -0.00002 0.00016 0.00014 2.69684 R7 2.05776 0.00001 0.00000 0.00001 0.00001 2.05777 R8 2.06928 -0.00002 -0.00001 -0.00004 -0.00005 2.06923 R9 2.06882 -0.00001 -0.00003 -0.00001 -0.00004 2.06879 R10 2.62910 0.00003 0.00001 0.00009 0.00010 2.62920 R11 2.04713 0.00000 -0.00001 0.00000 0.00000 2.04713 R12 2.62956 0.00001 -0.00002 0.00001 -0.00001 2.62955 R13 2.04794 -0.00001 0.00000 -0.00002 -0.00002 2.04792 R14 2.63045 -0.00002 0.00001 -0.00002 -0.00002 2.63044 R15 2.04700 0.00001 0.00000 0.00002 0.00002 2.04702 R16 2.04791 0.00000 0.00000 0.00002 0.00002 2.04793 A1 2.08874 0.00000 0.00001 0.00001 0.00001 2.08875 A2 2.08179 0.00000 0.00006 -0.00003 0.00003 2.08183 A3 2.11254 0.00000 -0.00006 0.00003 -0.00004 2.11250 A4 2.09617 0.00002 0.00020 -0.00013 0.00006 2.09623 A5 2.10002 0.00000 -0.00002 -0.00002 -0.00005 2.09997 A6 2.08604 -0.00002 -0.00021 0.00014 -0.00007 2.08597 A7 2.00006 0.00013 0.00001 0.00062 0.00063 2.00069 A8 1.85924 0.00003 0.00000 0.00009 0.00010 1.85933 A9 1.93684 0.00002 -0.00009 0.00017 0.00008 1.93692 A10 1.94142 -0.00004 0.00009 -0.00031 -0.00022 1.94119 A11 1.91139 -0.00001 0.00002 -0.00001 0.00001 1.91140 A12 1.91022 0.00000 -0.00003 0.00002 -0.00001 1.91020 A13 1.90415 0.00000 0.00000 0.00004 0.00004 1.90419 A14 2.08905 -0.00001 0.00002 -0.00004 -0.00002 2.08902 A15 2.07869 0.00002 -0.00007 0.00023 0.00016 2.07885 A16 2.11536 -0.00001 0.00005 -0.00019 -0.00014 2.11522 A17 2.09939 0.00002 0.00000 0.00011 0.00011 2.09950 A18 2.08852 -0.00003 0.00001 -0.00023 -0.00022 2.08830 A19 2.09526 0.00001 0.00000 0.00011 0.00011 2.09537 A20 2.08962 -0.00002 0.00000 -0.00013 -0.00013 2.08949 A21 2.09689 0.00002 0.00001 0.00010 0.00011 2.09700 A22 2.09665 0.00001 -0.00001 0.00003 0.00003 2.09667 A23 2.09954 0.00001 0.00000 0.00007 0.00007 2.09961 A24 2.08841 -0.00001 0.00000 -0.00011 -0.00011 2.08831 A25 2.09520 0.00000 -0.00001 0.00004 0.00003 2.09523 D1 -3.09954 0.00000 0.00063 0.00045 0.00109 -3.09845 D2 -0.00513 0.00001 -0.00063 0.00028 -0.00035 -0.00549 D3 0.02582 0.00001 0.00067 0.00102 0.00169 0.02751 D4 3.12023 0.00002 -0.00060 0.00084 0.00025 3.12048 D5 0.00195 -0.00001 0.00031 -0.00015 0.00016 0.00211 D6 3.13490 0.00000 0.00015 0.00012 0.00028 3.13518 D7 -3.12312 -0.00002 0.00027 -0.00073 -0.00045 -3.12357 D8 0.00983 -0.00001 0.00011 -0.00045 -0.00033 0.00950 D9 -1.49624 0.00015 0.00000 0.00000 0.00000 -1.49624 D10 1.69216 0.00014 0.00125 0.00018 0.00143 1.69359 D11 0.00335 -0.00001 0.00056 -0.00010 0.00045 0.00380 D12 -3.12414 -0.00001 0.00044 -0.00013 0.00031 -3.12383 D13 3.09803 0.00000 -0.00070 -0.00028 -0.00098 3.09706 D14 -0.02946 0.00000 -0.00082 -0.00031 -0.00113 -0.03058 D15 3.13306 -0.00002 -0.00036 -0.00327 -0.00363 3.12943 D16 -1.07079 -0.00001 -0.00038 -0.00313 -0.00351 -1.07430 D17 1.05261 -0.00002 -0.00038 -0.00317 -0.00355 1.04905 D18 0.00163 0.00000 -0.00016 -0.00020 -0.00036 0.00127 D19 -3.13521 0.00000 -0.00015 -0.00009 -0.00025 -3.13545 D20 3.12881 0.00000 -0.00004 -0.00017 -0.00021 3.12861 D21 -0.00802 0.00000 -0.00004 -0.00006 -0.00009 -0.00811 D22 -0.00478 0.00001 -0.00016 0.00033 0.00017 -0.00461 D23 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D24 3.13204 0.00001 -0.00016 0.00021 0.00005 3.13209 D25 -0.00183 0.00000 0.00000 -0.00012 -0.00012 -0.00195 D26 0.00298 0.00000 0.00008 -0.00015 -0.00007 0.00291 D27 -3.12993 -0.00001 0.00024 -0.00043 -0.00018 -3.13012 D28 3.13685 0.00001 -0.00008 0.00019 0.00011 3.13696 D29 0.00393 0.00000 0.00008 -0.00009 -0.00001 0.00392 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006932 0.001800 NO RMS Displacement 0.001554 0.001200 NO Predicted change in Energy=-2.616160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103202 -0.632585 -0.173125 2 6 0 0.238058 0.344599 0.758012 3 8 0 1.566107 0.610972 1.027504 4 6 0 2.152656 -0.232096 2.018379 5 6 0 -0.752334 1.098569 1.380070 6 6 0 -2.089365 0.869133 1.071094 7 6 0 -2.437922 -0.110037 0.145894 8 6 0 -1.441973 -0.857918 -0.475660 9 1 0 0.682486 -1.196200 -0.661885 10 1 0 -1.706837 -1.614533 -1.204921 11 1 0 -3.479472 -0.284860 -0.094952 12 1 0 -2.859819 1.460617 1.551695 13 1 0 -0.463882 1.865092 2.089125 14 1 0 3.191034 0.080868 2.116258 15 1 0 1.643892 -0.117945 2.981254 16 1 0 2.115866 -1.283676 1.716192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392251 0.000000 3 O 2.403026 1.381048 0.000000 4 C 3.170486 2.363639 1.427109 0.000000 5 C 2.414680 1.391511 2.395249 3.258385 0.000000 6 C 2.783538 2.406253 3.664835 4.483837 1.391315 7 C 2.413659 2.782490 4.162852 4.959285 2.413529 8 C 1.390903 2.406345 3.669562 4.419643 2.783376 9 H 1.083445 2.141888 2.626917 3.205420 3.390318 10 H 2.144871 3.387318 4.544090 5.215025 3.867063 11 H 3.395030 3.865721 5.245978 6.015798 3.395122 12 H 3.867226 3.387074 4.537123 5.311119 2.145234 13 H 3.389138 2.139271 2.611649 3.354024 1.083292 14 H 4.074589 3.261051 2.026520 1.088923 4.138579 15 H 3.642430 2.670790 2.086746 1.094988 3.128193 16 H 2.986252 2.663748 2.089550 1.094756 3.743613 6 7 8 9 10 6 C 0.000000 7 C 1.391495 0.000000 8 C 2.407129 1.391967 0.000000 9 H 3.866778 3.401354 2.159269 0.000000 10 H 3.390453 2.150046 1.083716 2.485711 0.000000 11 H 2.150294 1.083235 2.150521 4.298122 2.478366 12 H 1.083711 2.149703 3.390584 4.950408 4.287755 13 H 2.161138 3.402075 3.866468 4.272438 4.950098 14 H 5.440252 5.966902 5.391114 3.954970 6.155790 15 H 4.308159 4.969963 4.692588 3.919106 5.566976 16 H 4.768092 4.957847 4.200441 2.778035 4.822388 11 12 13 14 15 11 H 0.000000 12 H 2.478327 0.000000 13 H 4.299567 2.488563 0.000000 14 H 7.036964 6.231794 4.067260 0.000000 15 H 5.978274 4.981858 3.028373 1.783646 0.000000 16 H 5.965374 5.684685 4.087655 1.782699 1.783836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8466941 1.5507214 1.2587881 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7459594277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.18D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000196 0.000209 0.000300 Rot= 1.000000 -0.000073 0.000058 -0.000032 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) = -346.872502122 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000003135 -0.000088523 0.000091914 2 6 0.000025507 0.000100107 -0.000181350 3 8 -0.000064560 0.000062877 0.000164309 4 6 0.000042404 -0.000076431 -0.000086515 5 6 0.000000006 -0.000002482 -0.000002200 6 6 -0.000000989 0.000004042 0.000000083 7 6 0.000004666 -0.000006968 -0.000002930 8 6 -0.000011758 0.000003510 0.000006333 9 1 -0.000001394 -0.000001738 0.000003019 10 1 0.000000491 -0.000001798 0.000001336 11 1 0.000000214 0.000000710 0.000003075 12 1 0.000002248 0.000002585 0.000002596 13 1 -0.000001118 0.000003555 -0.000001193 14 1 0.000000653 -0.000000677 0.000002063 15 1 0.000002708 0.000000605 -0.000000025 16 1 -0.000002210 0.000000627 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181350 RMS 0.000047975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174540 RMS 0.000027264 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 33 out of 43 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= -2.69D-07 DEPred=-2.62D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.96D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00404 0.01803 0.01973 0.02158 0.02202 Eigenvalues --- 0.02272 0.02324 0.02439 0.02691 0.02885 Eigenvalues --- 0.09454 0.10238 0.11504 0.12168 0.12336 Eigenvalues --- 0.12901 0.15654 0.15947 0.18055 0.18780 Eigenvalues --- 0.19381 0.20274 0.21605 0.22580 0.24351 Eigenvalues --- 0.30646 0.32017 0.33952 0.34567 0.35384 Eigenvalues --- 0.35529 0.35688 0.35799 0.35882 0.36223 Eigenvalues --- 0.39459 0.42660 0.45160 0.48066 0.48344 Eigenvalues --- 0.509461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02792 -0.02792 Iteration 1 RMS(Cart)= 0.00003010 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63097 0.00000 0.00000 -0.00001 -0.00001 2.63097 R2 2.62843 0.00000 0.00000 0.00001 0.00001 2.62844 R3 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R4 2.60980 -0.00001 -0.00001 -0.00002 -0.00003 2.60977 R5 2.62957 0.00000 0.00000 0.00001 0.00001 2.62958 R6 2.69684 0.00001 0.00000 0.00001 0.00002 2.69686 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05776 R8 2.06923 0.00000 0.00000 0.00000 0.00000 2.06923 R9 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R10 2.62920 0.00000 0.00000 -0.00001 -0.00001 2.62920 R11 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R12 2.62955 0.00000 0.00000 0.00001 0.00001 2.62955 R13 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R14 2.63044 -0.00001 0.00000 -0.00002 -0.00002 2.63042 R15 2.04702 0.00000 0.00000 0.00000 0.00000 2.04701 R16 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A1 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A2 2.08183 0.00000 0.00000 0.00000 0.00000 2.08182 A3 2.11250 0.00000 0.00000 0.00001 0.00001 2.11251 A4 2.09623 0.00000 0.00000 0.00001 0.00001 2.09624 A5 2.09997 0.00000 0.00000 -0.00001 -0.00001 2.09997 A6 2.08597 0.00000 0.00000 0.00000 0.00000 2.08596 A7 2.00069 0.00001 0.00002 0.00003 0.00005 2.00074 A8 1.85933 0.00001 0.00000 0.00003 0.00003 1.85936 A9 1.93692 0.00000 0.00000 0.00000 0.00001 1.93693 A10 1.94119 0.00000 -0.00001 -0.00001 -0.00002 1.94117 A11 1.91140 0.00000 0.00000 -0.00002 -0.00002 1.91139 A12 1.91020 0.00000 0.00000 0.00002 0.00002 1.91022 A13 1.90419 0.00000 0.00000 -0.00001 -0.00001 1.90418 A14 2.08902 0.00000 0.00000 0.00001 0.00001 2.08903 A15 2.07885 0.00000 0.00000 0.00001 0.00002 2.07887 A16 2.11522 0.00000 0.00000 -0.00002 -0.00003 2.11519 A17 2.09950 0.00000 0.00000 -0.00001 -0.00001 2.09950 A18 2.08830 0.00000 -0.00001 -0.00001 -0.00002 2.08828 A19 2.09537 0.00000 0.00000 0.00002 0.00002 2.09540 A20 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A21 2.09700 0.00000 0.00000 -0.00001 -0.00001 2.09699 A22 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A23 2.09961 0.00000 0.00000 0.00001 0.00001 2.09962 A24 2.08831 0.00000 0.00000 -0.00002 -0.00002 2.08828 A25 2.09523 0.00000 0.00000 0.00001 0.00001 2.09525 D1 -3.09845 -0.00003 0.00003 -0.00003 0.00000 -3.09845 D2 -0.00549 0.00002 -0.00001 -0.00002 -0.00003 -0.00552 D3 0.02751 -0.00003 0.00005 0.00000 0.00004 0.02755 D4 3.12048 0.00002 0.00001 0.00001 0.00002 3.12049 D5 0.00211 -0.00001 0.00000 0.00001 0.00001 0.00212 D6 3.13518 -0.00001 0.00001 -0.00001 0.00000 3.13518 D7 -3.12357 -0.00001 -0.00001 -0.00002 -0.00003 -3.12360 D8 0.00950 0.00000 -0.00001 -0.00004 -0.00004 0.00945 D9 -1.49624 0.00017 0.00000 0.00000 0.00000 -1.49624 D10 1.69359 0.00012 0.00004 -0.00001 0.00003 1.69362 D11 0.00380 -0.00002 0.00001 0.00001 0.00002 0.00383 D12 -3.12383 -0.00002 0.00001 0.00003 0.00004 -3.12379 D13 3.09706 0.00003 -0.00003 0.00002 0.00000 3.09705 D14 -0.03058 0.00003 -0.00003 0.00004 0.00001 -0.03057 D15 3.12943 0.00000 -0.00010 0.00012 0.00002 3.12945 D16 -1.07430 0.00000 -0.00010 0.00012 0.00002 -1.07428 D17 1.04905 0.00000 -0.00010 0.00010 0.00000 1.04905 D18 0.00127 0.00001 -0.00001 0.00001 0.00000 0.00127 D19 -3.13545 0.00001 -0.00001 -0.00001 -0.00002 -3.13547 D20 3.12861 0.00001 -0.00001 -0.00001 -0.00002 3.12859 D21 -0.00811 0.00000 0.00000 -0.00003 -0.00004 -0.00815 D22 -0.00461 0.00000 0.00000 -0.00002 -0.00002 -0.00463 D23 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13866 D24 3.13209 0.00001 0.00000 0.00000 0.00000 3.13209 D25 -0.00195 0.00000 0.00000 0.00002 0.00001 -0.00194 D26 0.00291 0.00000 0.00000 0.00001 0.00001 0.00293 D27 -3.13012 -0.00001 -0.00001 0.00003 0.00002 -3.13010 D28 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D29 0.00392 0.00000 0.00000 0.00001 0.00001 0.00394 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.196577D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3923 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3909 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.381 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4271 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0889 -DE/DX = 0.0 ! ! R8 R(4,15) 1.095 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0948 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3913 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0833 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3915 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.392 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6766 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.2798 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.0374 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1052 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.3195 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.5171 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6313 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.532 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.9775 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.2222 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5154 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4466 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.102 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6922 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.1096 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.1932 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.2926 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.6508 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0561 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.719 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1491 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1304 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.299 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6512 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.048 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.5283 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -0.3144 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 1.5762 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 178.7901 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) 0.121 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.6325 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -178.9674 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.544 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -85.728 -DE/DX = 0.0002 ! ! D10 D(5,2,3,4) 97.0357 -DE/DX = 0.0001 ! ! D11 D(1,2,5,6) 0.218 -DE/DX = 0.0 ! ! D12 D(1,2,5,13) -178.9825 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) 177.4482 -DE/DX = 0.0 ! ! D14 D(3,2,5,13) -1.7522 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 179.3032 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.5528 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.1064 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.0726 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) -179.6481 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 179.256 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) -0.4648 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2642 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.8316 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.4554 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) -0.112 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.1669 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.3426 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) 179.7343 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.2249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03862412 RMS(Int)= 0.01147318 Iteration 2 RMS(Cart)= 0.00100092 RMS(Int)= 0.01144496 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.01144496 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01144496 Iteration 1 RMS(Cart)= 0.01580615 RMS(Int)= 0.00469173 Iteration 2 RMS(Cart)= 0.00647563 RMS(Int)= 0.00522778 Iteration 3 RMS(Cart)= 0.00265306 RMS(Int)= 0.00570851 Iteration 4 RMS(Cart)= 0.00108709 RMS(Int)= 0.00593793 Iteration 5 RMS(Cart)= 0.00044546 RMS(Int)= 0.00603663 Iteration 6 RMS(Cart)= 0.00018255 RMS(Int)= 0.00607781 Iteration 7 RMS(Cart)= 0.00007481 RMS(Int)= 0.00609481 Iteration 8 RMS(Cart)= 0.00003066 RMS(Int)= 0.00610179 Iteration 9 RMS(Cart)= 0.00001256 RMS(Int)= 0.00610466 Iteration 10 RMS(Cart)= 0.00000515 RMS(Int)= 0.00610583 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00610632 Iteration 12 RMS(Cart)= 0.00000086 RMS(Int)= 0.00610651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088643 -0.622119 -0.123522 2 6 0 0.230563 0.391798 0.775533 3 8 0 1.551361 0.659346 1.077592 4 6 0 2.153606 -0.265804 1.982616 5 6 0 -0.775550 1.144244 1.373540 6 6 0 -2.105984 0.893366 1.052909 7 6 0 -2.432271 -0.112257 0.147939 8 6 0 -1.420973 -0.868664 -0.437814 9 1 0 0.708841 -1.195703 -0.580641 10 1 0 -1.668889 -1.650397 -1.146311 11 1 0 -3.468802 -0.304641 -0.101085 12 1 0 -2.888836 1.486939 1.510396 13 1 0 -0.504276 1.927754 2.070747 14 1 0 3.184323 0.058899 2.116974 15 1 0 1.639215 -0.259994 2.949672 16 1 0 2.141609 -1.282768 1.576389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392200 0.000000 3 O 2.403007 1.381061 0.000000 4 C 3.096847 2.363808 1.427470 0.000000 5 C 2.415175 1.391420 2.395250 3.307440 0.000000 6 C 2.783945 2.405817 3.664907 4.511334 1.391330 7 C 2.413761 2.781839 4.162806 4.941649 2.413632 8 C 1.390923 2.405940 3.669611 4.358847 2.783769 9 H 1.083484 2.141989 2.626934 3.085830 3.390810 10 H 2.144907 3.387028 4.544300 5.130180 3.867521 11 H 3.395110 3.865073 5.246007 5.996232 3.395202 12 H 3.867673 3.386740 4.537354 5.359228 2.145262 13 H 3.389605 2.139329 2.611677 3.447288 1.083317 14 H 4.024415 3.261132 2.026676 1.088973 4.172680 15 H 3.544171 2.671332 2.087484 1.095367 3.207361 16 H 2.881003 2.664139 2.090215 1.095163 3.800177 6 7 8 9 10 6 C 0.000000 7 C 1.391658 0.000000 8 C 2.407539 1.392114 0.000000 9 H 3.867290 3.401657 2.159505 0.000000 10 H 3.390921 2.150281 1.083760 2.486027 0.000000 11 H 2.150395 1.083246 2.150607 4.298450 2.478556 12 H 1.083735 2.149923 3.391019 4.950989 4.288268 13 H 2.161347 3.402353 3.866933 4.272879 4.950651 14 H 5.460395 5.954202 5.347529 3.870292 6.092978 15 H 4.353672 4.944546 4.605463 3.768854 5.445534 16 H 4.801212 4.932641 4.113452 2.590981 4.697673 11 12 13 14 15 11 H 0.000000 12 H 2.478506 0.000000 13 H 4.299868 2.488863 0.000000 14 H 7.022537 6.268213 4.135277 0.000000 15 H 5.949870 5.062266 3.186424 1.783939 0.000000 16 H 5.936949 5.742909 4.189576 1.783131 1.784481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8298477 1.5585665 1.2619618 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9214333857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.16D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000251 0.021285 0.020760 Rot= 0.999998 0.001267 0.001226 -0.000810 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872458618 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000889384 0.000822068 -0.001232061 2 6 0.000701731 -0.003601345 0.003023013 3 8 -0.000640130 0.001782382 0.000341233 4 6 0.000108618 -0.000439371 -0.000553879 5 6 0.000570160 0.001300943 -0.001063765 6 6 -0.000031225 -0.000015094 -0.000596955 7 6 -0.000082340 0.000000976 0.000274507 8 6 0.000266919 -0.000060723 -0.000038307 9 1 -0.000260500 -0.000033727 -0.000238803 10 1 -0.000036735 0.000004187 0.000028431 11 1 0.000015632 -0.000000952 -0.000008793 12 1 0.000029243 -0.000067816 0.000051587 13 1 0.000107483 -0.000164159 0.000018379 14 1 -0.000034447 -0.000056710 -0.000110824 15 1 -0.000053386 0.000159570 -0.000336110 16 1 0.000228361 0.000369770 0.000442346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601345 RMS 0.000843893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001900830 RMS 0.000454069 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 34 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00404 0.01803 0.01973 0.02159 0.02202 Eigenvalues --- 0.02272 0.02323 0.02441 0.02691 0.02885 Eigenvalues --- 0.09453 0.10238 0.11501 0.12169 0.12335 Eigenvalues --- 0.12899 0.15654 0.15948 0.18049 0.18784 Eigenvalues --- 0.19380 0.20277 0.21602 0.22579 0.24356 Eigenvalues --- 0.30647 0.32015 0.33952 0.34567 0.35383 Eigenvalues --- 0.35529 0.35688 0.35799 0.35882 0.36223 Eigenvalues --- 0.39455 0.42662 0.45153 0.48065 0.48345 Eigenvalues --- 0.509401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.52157525D-04 EMin= 4.04074782D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02150699 RMS(Int)= 0.00024399 Iteration 2 RMS(Cart)= 0.00035140 RMS(Int)= 0.00010335 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010335 Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63088 0.00073 0.00000 0.00121 0.00124 2.63212 R2 2.62846 -0.00021 0.00000 -0.00046 -0.00046 2.62800 R3 2.04749 -0.00007 0.00000 -0.00008 -0.00008 2.04741 R4 2.60983 -0.00007 0.00000 -0.00165 -0.00165 2.60818 R5 2.62940 -0.00035 0.00000 -0.00029 -0.00026 2.62915 R6 2.69753 -0.00026 0.00000 -0.00064 -0.00064 2.69689 R7 2.05786 -0.00006 0.00000 -0.00022 -0.00022 2.05764 R8 2.06994 -0.00027 0.00000 -0.00075 -0.00075 2.06920 R9 2.06956 -0.00051 0.00000 -0.00152 -0.00152 2.06804 R10 2.62923 0.00014 0.00000 0.00009 0.00009 2.62933 R11 2.04717 -0.00008 0.00000 -0.00022 -0.00022 2.04695 R12 2.62985 -0.00025 0.00000 -0.00060 -0.00063 2.62922 R13 2.04796 -0.00004 0.00000 -0.00005 -0.00005 2.04792 R14 2.63071 -0.00009 0.00000 -0.00012 -0.00016 2.63055 R15 2.04704 -0.00001 0.00000 -0.00009 -0.00009 2.04695 R16 2.04801 -0.00001 0.00000 -0.00006 -0.00006 2.04795 A1 2.08821 0.00015 0.00000 0.00037 0.00042 2.08863 A2 2.08201 0.00025 0.00000 0.00320 0.00317 2.08518 A3 2.11281 -0.00040 0.00000 -0.00353 -0.00356 2.10925 A4 2.09625 0.00190 0.00000 0.00968 0.00923 2.10548 A5 2.10087 -0.00033 0.00000 -0.00142 -0.00172 2.09915 A6 2.08607 -0.00157 0.00000 -0.00838 -0.00880 2.07726 A7 2.00050 0.00086 0.00000 0.00617 0.00617 2.00667 A8 1.85908 -0.00008 0.00000 -0.00010 -0.00011 1.85897 A9 1.93711 -0.00048 0.00000 -0.00242 -0.00242 1.93469 A10 1.94125 0.00062 0.00000 0.00400 0.00400 1.94525 A11 1.91132 0.00014 0.00000 0.00017 0.00017 1.91149 A12 1.91030 -0.00019 0.00000 -0.00159 -0.00159 1.90871 A13 1.90420 -0.00002 0.00000 -0.00010 -0.00010 1.90409 A14 2.08850 0.00009 0.00000 0.00122 0.00127 2.08977 A15 2.07905 -0.00018 0.00000 -0.00209 -0.00213 2.07692 A16 2.11551 0.00010 0.00000 0.00095 0.00091 2.11643 A17 2.09943 0.00018 0.00000 0.00012 0.00011 2.09953 A18 2.08829 -0.00010 0.00000 -0.00044 -0.00043 2.08786 A19 2.09546 -0.00008 0.00000 0.00032 0.00032 2.09579 A20 2.08969 -0.00007 0.00000 -0.00071 -0.00077 2.08893 A21 2.09691 0.00005 0.00000 0.00045 0.00047 2.09738 A22 2.09658 0.00003 0.00000 0.00025 0.00027 2.09685 A23 2.09955 0.00000 0.00000 0.00078 0.00076 2.10031 A24 2.08828 0.00004 0.00000 -0.00069 -0.00069 2.08759 A25 2.09534 -0.00004 0.00000 -0.00012 -0.00012 2.09522 D1 -3.12294 0.00070 0.00000 0.02631 0.02655 -3.09640 D2 0.01611 -0.00067 0.00000 -0.02601 -0.02602 -0.00990 D3 0.00017 0.00075 0.00000 0.02838 0.02857 0.02875 D4 3.13923 -0.00063 0.00000 -0.02395 -0.02399 3.11524 D5 -0.00648 0.00029 0.00000 0.01270 0.01275 0.00627 D6 3.12941 0.00019 0.00000 0.00671 0.00671 3.13612 D7 -3.12927 0.00024 0.00000 0.01052 0.01062 -3.11865 D8 0.00662 0.00014 0.00000 0.00453 0.00458 0.01120 D9 -1.34665 -0.00055 0.00000 0.00000 0.00000 -1.34665 D10 1.79746 0.00081 0.00000 0.05187 0.05190 1.84936 D11 -0.01778 0.00060 0.00000 0.02290 0.02286 0.00508 D12 3.14073 0.00050 0.00000 0.01842 0.01834 -3.12412 D13 3.12129 -0.00076 0.00000 -0.02909 -0.02883 3.09246 D14 -0.00339 -0.00086 0.00000 -0.03358 -0.03335 -0.03674 D15 3.12945 0.00006 0.00000 0.00084 0.00084 3.13029 D16 -1.07444 -0.00008 0.00000 -0.00035 -0.00035 -1.07479 D17 1.04909 0.00000 0.00000 0.00060 0.00060 1.04969 D18 0.00984 -0.00015 0.00000 -0.00645 -0.00641 0.00342 D19 -3.12969 -0.00019 0.00000 -0.00679 -0.00679 -3.13649 D20 3.13415 -0.00005 0.00000 -0.00191 -0.00181 3.13234 D21 -0.00537 -0.00010 0.00000 -0.00224 -0.00219 -0.00757 D22 -0.00031 -0.00023 0.00000 -0.00669 -0.00672 -0.00703 D23 -3.14006 -0.00002 0.00000 -0.00049 -0.00052 -3.14058 D24 3.13921 -0.00018 0.00000 -0.00636 -0.00634 3.13287 D25 -0.00054 0.00003 0.00000 -0.00016 -0.00013 -0.00068 D26 -0.00137 0.00016 0.00000 0.00355 0.00353 0.00216 D27 -3.13724 0.00025 0.00000 0.00957 0.00960 -3.12764 D28 3.13838 -0.00005 0.00000 -0.00264 -0.00267 3.13571 D29 0.00251 0.00005 0.00000 0.00337 0.00340 0.00591 Item Value Threshold Converged? Maximum Force 0.001901 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.079500 0.001800 NO RMS Displacement 0.021469 0.001200 NO Predicted change in Energy=-1.272978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097384 -0.632610 -0.111332 2 6 0 0.221336 0.370146 0.801329 3 8 0 1.538051 0.658496 1.098035 4 6 0 2.172673 -0.264906 1.981939 5 6 0 -0.784445 1.139580 1.377563 6 6 0 -2.113708 0.900086 1.043438 7 6 0 -2.439926 -0.106653 0.140198 8 6 0 -1.428593 -0.870085 -0.436102 9 1 0 0.697701 -1.207579 -0.570788 10 1 0 -1.675155 -1.647114 -1.150177 11 1 0 -3.475364 -0.290756 -0.119209 12 1 0 -2.895373 1.503627 1.489719 13 1 0 -0.512143 1.924732 2.072334 14 1 0 3.196178 0.083586 2.110792 15 1 0 1.667767 -0.284360 2.953358 16 1 0 2.183679 -1.276188 1.563837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392858 0.000000 3 O 2.409185 1.380187 0.000000 4 C 3.109687 2.367456 1.427131 0.000000 5 C 2.414440 1.391284 2.388214 3.329024 0.000000 6 C 2.783560 2.406633 3.660148 4.539940 1.391379 7 C 2.414001 2.783298 4.162596 4.969218 2.413460 8 C 1.390678 2.406590 3.673025 4.379758 2.782636 9 H 1.083444 2.144492 2.640718 3.095253 3.391458 10 H 2.144243 3.387387 4.549174 5.150382 3.866329 11 H 3.395243 3.866494 5.245674 6.026261 3.395178 12 H 3.867249 3.387113 4.530222 5.390277 2.145023 13 H 3.388277 2.137799 2.599212 3.465678 1.083198 14 H 4.037119 3.262897 2.026224 1.088858 4.183074 15 H 3.553782 2.674279 2.085192 1.094972 3.244084 16 H 2.902350 2.672569 2.092083 1.094359 3.831501 6 7 8 9 10 6 C 0.000000 7 C 1.391325 0.000000 8 C 2.406642 1.392029 0.000000 9 H 3.866781 3.400331 2.157121 0.000000 10 H 3.390059 2.150108 1.083729 2.481800 0.000000 11 H 2.150339 1.083198 2.150655 4.296390 2.478580 12 H 1.083711 2.149800 3.390389 4.950405 4.287791 13 H 2.161837 3.402356 3.865635 4.273312 4.949269 14 H 5.477299 5.973701 5.365134 3.885919 6.112211 15 H 4.398893 4.981826 4.628062 3.770009 5.465457 16 H 4.845050 4.977176 4.148877 2.601819 4.732236 11 12 13 14 15 11 H 0.000000 12 H 2.478880 0.000000 13 H 4.300224 2.489288 0.000000 14 H 7.044325 6.285638 4.140403 0.000000 15 H 5.991036 5.114820 3.226189 1.783632 0.000000 16 H 5.985690 5.790478 4.215674 1.781377 1.783439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8641957 1.5502728 1.2538061 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7061055761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.005844 -0.004619 0.009659 Rot= 1.000000 0.000027 0.000787 0.000273 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872586128 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000052378 -0.000272455 0.000221818 2 6 0.000007686 0.000246528 -0.000458267 3 8 0.000015546 0.000194928 0.000597818 4 6 0.000006193 -0.000197395 -0.000250539 5 6 -0.000005932 0.000093674 0.000031690 6 6 0.000023169 -0.000057147 -0.000017969 7 6 -0.000067861 0.000074912 0.000037276 8 6 0.000107051 -0.000008909 -0.000052250 9 1 -0.000022887 -0.000027591 0.000006799 10 1 -0.000023242 -0.000010534 0.000013983 11 1 -0.000009174 -0.000019088 -0.000000935 12 1 -0.000009088 -0.000011560 -0.000019481 13 1 0.000016639 -0.000051721 -0.000002024 14 1 0.000004978 0.000019576 -0.000074393 15 1 -0.000024400 0.000032867 -0.000027451 16 1 0.000033700 -0.000006085 -0.000006076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597818 RMS 0.000140683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472667 RMS 0.000079889 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 34 out of 43 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=-1.27D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 1.0624D+00 2.8751D-01 Trust test= 1.00D+00 RLast= 9.58D-02 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.01799 0.01969 0.02155 0.02203 Eigenvalues --- 0.02264 0.02333 0.02460 0.02693 0.02880 Eigenvalues --- 0.09446 0.10243 0.11498 0.12167 0.12333 Eigenvalues --- 0.12904 0.15651 0.15947 0.18049 0.18766 Eigenvalues --- 0.19416 0.20263 0.21613 0.22580 0.24326 Eigenvalues --- 0.30534 0.32049 0.33950 0.34561 0.35383 Eigenvalues --- 0.35529 0.35688 0.35799 0.35883 0.36210 Eigenvalues --- 0.39462 0.42655 0.45162 0.48056 0.48339 Eigenvalues --- 0.509261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.28453505D-07 EMin= 4.04124101D-03 Quartic linear search produced a step of 0.01146. Iteration 1 RMS(Cart)= 0.00132233 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00008 0.00001 0.00023 0.00024 2.63236 R2 2.62800 -0.00003 -0.00001 -0.00013 -0.00014 2.62786 R3 2.04741 0.00000 0.00000 -0.00001 -0.00001 2.04741 R4 2.60818 0.00009 -0.00002 0.00025 0.00024 2.60841 R5 2.62915 0.00001 0.00000 -0.00001 -0.00001 2.62914 R6 2.69689 -0.00011 -0.00001 -0.00026 -0.00027 2.69662 R7 2.05764 0.00000 0.00000 0.00003 0.00003 2.05767 R8 2.06920 -0.00001 -0.00001 -0.00001 -0.00001 2.06918 R9 2.06804 0.00001 -0.00002 0.00003 0.00001 2.06805 R10 2.62933 0.00003 0.00000 0.00009 0.00009 2.62942 R11 2.04695 -0.00003 0.00000 -0.00009 -0.00009 2.04685 R12 2.62922 -0.00003 -0.00001 -0.00012 -0.00013 2.62910 R13 2.04792 -0.00001 0.00000 -0.00001 -0.00001 2.04790 R14 2.63055 0.00005 0.00000 0.00019 0.00019 2.63074 R15 2.04695 0.00001 0.00000 0.00003 0.00003 2.04698 R16 2.04795 0.00000 0.00000 0.00002 0.00001 2.04797 A1 2.08863 0.00000 0.00000 0.00003 0.00003 2.08866 A2 2.08518 0.00002 0.00004 0.00014 0.00017 2.08536 A3 2.10925 -0.00003 -0.00004 -0.00016 -0.00020 2.10905 A4 2.10548 0.00003 0.00011 -0.00005 0.00005 2.10553 A5 2.09915 0.00000 -0.00002 0.00000 -0.00002 2.09913 A6 2.07726 -0.00002 -0.00010 0.00005 -0.00006 2.07721 A7 2.00667 -0.00004 0.00007 -0.00025 -0.00017 2.00649 A8 1.85897 -0.00009 0.00000 -0.00047 -0.00048 1.85849 A9 1.93469 -0.00005 -0.00003 -0.00023 -0.00025 1.93444 A10 1.94525 0.00004 0.00005 0.00020 0.00024 1.94549 A11 1.91149 0.00007 0.00000 0.00041 0.00041 1.91190 A12 1.90871 -0.00001 -0.00002 -0.00021 -0.00023 1.90848 A13 1.90409 0.00004 0.00000 0.00030 0.00029 1.90439 A14 2.08977 -0.00003 0.00001 -0.00010 -0.00008 2.08969 A15 2.07692 -0.00002 -0.00002 -0.00017 -0.00019 2.07673 A16 2.11643 0.00004 0.00001 0.00027 0.00028 2.11671 A17 2.09953 0.00003 0.00000 0.00013 0.00014 2.09967 A18 2.08786 0.00001 0.00000 0.00007 0.00007 2.08793 A19 2.09579 -0.00004 0.00000 -0.00021 -0.00021 2.09558 A20 2.08893 -0.00001 -0.00001 -0.00005 -0.00006 2.08887 A21 2.09738 0.00002 0.00001 0.00013 0.00014 2.09752 A22 2.09685 -0.00001 0.00000 -0.00009 -0.00008 2.09677 A23 2.10031 0.00000 0.00001 -0.00001 0.00000 2.10031 A24 2.08759 0.00002 -0.00001 0.00018 0.00017 2.08776 A25 2.09522 -0.00002 0.00000 -0.00016 -0.00016 2.09506 D1 -3.09640 -0.00006 0.00030 0.00080 0.00110 -3.09529 D2 -0.00990 0.00008 -0.00030 0.00076 0.00046 -0.00945 D3 0.02875 -0.00006 0.00033 0.00105 0.00138 0.03013 D4 3.11524 0.00007 -0.00027 0.00101 0.00074 3.11598 D5 0.00627 -0.00003 0.00015 -0.00034 -0.00020 0.00607 D6 3.13612 -0.00001 0.00008 0.00021 0.00028 3.13640 D7 -3.11865 -0.00003 0.00012 -0.00060 -0.00048 -3.11913 D8 0.01120 -0.00001 0.00005 -0.00006 0.00000 0.01120 D9 -1.34665 0.00047 0.00000 0.00000 0.00000 -1.34664 D10 1.84936 0.00034 0.00059 0.00004 0.00064 1.85000 D11 0.00508 -0.00007 0.00026 -0.00057 -0.00031 0.00477 D12 -3.12412 -0.00007 0.00021 -0.00102 -0.00081 -3.12493 D13 3.09246 0.00006 -0.00033 -0.00062 -0.00094 3.09152 D14 -0.03674 0.00006 -0.00038 -0.00106 -0.00144 -0.03819 D15 3.13029 -0.00003 0.00001 -0.00319 -0.00319 3.12711 D16 -1.07479 -0.00003 0.00000 -0.00311 -0.00312 -1.07791 D17 1.04969 0.00002 0.00001 -0.00276 -0.00275 1.04694 D18 0.00342 0.00002 -0.00007 -0.00003 -0.00010 0.00332 D19 -3.13649 0.00002 -0.00008 0.00012 0.00005 -3.13644 D20 3.13234 0.00002 -0.00002 0.00043 0.00041 3.13275 D21 -0.00757 0.00002 -0.00003 0.00058 0.00056 -0.00701 D22 -0.00703 0.00002 -0.00008 0.00044 0.00036 -0.00667 D23 -3.14058 -0.00001 -0.00001 -0.00009 -0.00010 -3.14067 D24 3.13287 0.00003 -0.00007 0.00029 0.00021 3.13308 D25 -0.00068 0.00000 0.00000 -0.00024 -0.00025 -0.00092 D26 0.00216 -0.00002 0.00004 -0.00025 -0.00021 0.00195 D27 -3.12764 -0.00004 0.00011 -0.00081 -0.00070 -3.12833 D28 3.13571 0.00001 -0.00003 0.00028 0.00025 3.13596 D29 0.00591 -0.00001 0.00004 -0.00028 -0.00024 0.00567 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005550 0.001800 NO RMS Displacement 0.001322 0.001200 NO Predicted change in Energy=-2.813204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097407 -0.632776 -0.111004 2 6 0 0.221153 0.369903 0.801991 3 8 0 1.537920 0.658780 1.098530 4 6 0 2.172883 -0.264665 1.981915 5 6 0 -0.784764 1.139221 1.378134 6 6 0 -2.113933 0.899924 1.043300 7 6 0 -2.439957 -0.106265 0.139481 8 6 0 -1.428429 -0.869841 -0.436526 9 1 0 0.697608 -1.208224 -0.569973 10 1 0 -1.675003 -1.646890 -1.150586 11 1 0 -3.475308 -0.290272 -0.120408 12 1 0 -2.895811 1.503317 1.489393 13 1 0 -0.512489 1.923666 2.073635 14 1 0 3.197160 0.082669 2.107855 15 1 0 1.669852 -0.282139 2.954335 16 1 0 2.181818 -1.276407 1.564861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392985 0.000000 3 O 2.409437 1.380312 0.000000 4 C 3.109668 2.367308 1.426990 0.000000 5 C 2.414531 1.391279 2.388276 3.329133 0.000000 6 C 2.783517 2.406612 3.660224 4.540272 1.391427 7 C 2.414020 2.783373 4.162761 4.969703 2.413537 8 C 1.390605 2.406660 3.673188 4.380017 2.782737 9 H 1.083440 2.144710 2.641162 3.094976 3.391614 10 H 2.144287 3.387539 4.549452 5.150664 3.866441 11 H 3.395233 3.866584 5.245852 6.026813 3.395306 12 H 3.867199 3.387125 4.530341 5.390733 2.145103 13 H 3.388265 2.137636 2.599027 3.465318 1.083148 14 H 4.036009 3.262575 2.025763 1.088873 4.183839 15 H 3.555624 2.675159 2.084886 1.094964 3.244967 16 H 2.901320 2.671426 2.092133 1.094365 3.830239 6 7 8 9 10 6 C 0.000000 7 C 1.391257 0.000000 8 C 2.406630 1.392128 0.000000 9 H 3.866743 3.400287 2.156930 0.000000 10 H 3.389994 2.150105 1.083737 2.481697 0.000000 11 H 2.150377 1.083214 2.150707 4.296274 2.478463 12 H 1.083704 2.149609 3.390317 4.950364 4.287618 13 H 2.162005 3.402456 3.865687 4.273375 4.949335 14 H 5.478037 5.973883 5.364441 3.883932 6.111201 15 H 4.400723 4.984463 4.630625 3.771425 5.468179 16 H 4.843751 4.976118 4.147859 2.600970 4.731382 11 12 13 14 15 11 H 0.000000 12 H 2.478757 0.000000 13 H 4.300423 2.489630 0.000000 14 H 7.044577 6.286893 4.141489 0.000000 15 H 5.993895 5.116560 3.225495 1.783895 0.000000 16 H 5.984619 5.789204 4.214096 1.781249 1.783625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8649945 1.5501455 1.2536452 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7013439125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.17D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000051 0.000295 0.000166 Rot= 1.000000 -0.000070 0.000045 -0.000029 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) = -346.872586400 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000000031 -0.000234735 0.000273710 2 6 0.000022045 0.000282929 -0.000548325 3 8 -0.000150652 0.000135934 0.000520377 4 6 0.000104832 -0.000168530 -0.000242408 5 6 0.000007203 0.000005198 0.000001795 6 6 0.000008836 -0.000007550 0.000007287 7 6 -0.000009180 0.000002198 0.000004147 8 6 0.000008924 -0.000001602 0.000002189 9 1 -0.000003515 0.000000206 -0.000002316 10 1 -0.000002656 0.000000173 0.000003835 11 1 0.000000811 -0.000001205 0.000002010 12 1 -0.000002792 -0.000001036 -0.000001770 13 1 -0.000001673 -0.000000453 -0.000003445 14 1 0.000004122 -0.000006733 -0.000005707 15 1 0.000006013 -0.000002341 -0.000009992 16 1 0.000007714 -0.000002454 -0.000001387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548325 RMS 0.000138607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484548 RMS 0.000075614 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 34 out of 43 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= -2.72D-07 DEPred=-2.81D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 6.21D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00401 0.01826 0.01986 0.02154 0.02197 Eigenvalues --- 0.02281 0.02335 0.02462 0.02694 0.02884 Eigenvalues --- 0.09386 0.10141 0.11430 0.12166 0.12407 Eigenvalues --- 0.12920 0.15603 0.15944 0.17960 0.18997 Eigenvalues --- 0.19380 0.20275 0.21531 0.22601 0.24242 Eigenvalues --- 0.30409 0.32543 0.33964 0.34464 0.35387 Eigenvalues --- 0.35529 0.35687 0.35804 0.35891 0.36191 Eigenvalues --- 0.40366 0.42653 0.45195 0.47988 0.48450 Eigenvalues --- 0.506311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.73440871D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96962 0.03038 Iteration 1 RMS(Cart)= 0.00006449 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 -0.00001 -0.00001 -0.00002 -0.00003 2.63233 R2 2.62786 0.00000 0.00000 -0.00001 0.00000 2.62786 R3 2.04741 0.00000 0.00000 0.00000 0.00000 2.04740 R4 2.60841 0.00002 -0.00001 0.00003 0.00003 2.60844 R5 2.62914 -0.00001 0.00000 -0.00001 -0.00001 2.62913 R6 2.69662 0.00002 0.00001 0.00001 0.00002 2.69664 R7 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R8 2.06918 -0.00001 0.00000 -0.00003 -0.00003 2.06916 R9 2.06805 0.00000 0.00000 0.00001 0.00001 2.06806 R10 2.62942 0.00000 0.00000 -0.00001 -0.00001 2.62940 R11 2.04685 0.00000 0.00000 -0.00001 -0.00001 2.04685 R12 2.62910 0.00000 0.00000 -0.00001 0.00000 2.62909 R13 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R14 2.63074 0.00000 -0.00001 0.00001 0.00001 2.63075 R15 2.04698 0.00000 0.00000 0.00000 0.00000 2.04697 R16 2.04797 0.00000 0.00000 -0.00001 -0.00001 2.04796 A1 2.08866 -0.00001 0.00000 -0.00002 -0.00002 2.08864 A2 2.08536 0.00001 -0.00001 0.00004 0.00003 2.08539 A3 2.10905 0.00000 0.00001 -0.00002 -0.00001 2.10904 A4 2.10553 0.00000 0.00000 0.00001 0.00001 2.10554 A5 2.09913 0.00001 0.00000 0.00003 0.00003 2.09916 A6 2.07721 -0.00001 0.00000 -0.00005 -0.00004 2.07716 A7 2.00649 0.00003 0.00001 0.00011 0.00011 2.00661 A8 1.85849 0.00001 0.00001 0.00000 0.00002 1.85851 A9 1.93444 0.00000 0.00001 0.00003 0.00004 1.93448 A10 1.94549 0.00000 -0.00001 0.00002 0.00001 1.94550 A11 1.91190 0.00000 -0.00001 0.00004 0.00002 1.91192 A12 1.90848 -0.00001 0.00001 -0.00009 -0.00008 1.90839 A13 1.90439 0.00000 -0.00001 0.00000 -0.00001 1.90438 A14 2.08969 -0.00001 0.00000 -0.00002 -0.00002 2.08967 A15 2.07673 0.00000 0.00001 0.00000 0.00001 2.07674 A16 2.11671 0.00000 -0.00001 0.00002 0.00001 2.11672 A17 2.09967 0.00000 0.00000 0.00001 0.00000 2.09968 A18 2.08793 0.00000 0.00000 0.00003 0.00003 2.08796 A19 2.09558 0.00000 0.00001 -0.00004 -0.00003 2.09555 A20 2.08887 0.00000 0.00000 -0.00001 -0.00001 2.08887 A21 2.09752 0.00000 0.00000 0.00001 0.00000 2.09752 A22 2.09677 0.00000 0.00000 0.00000 0.00000 2.09677 A23 2.10031 0.00000 0.00000 0.00001 0.00001 2.10032 A24 2.08776 0.00000 -0.00001 0.00002 0.00001 2.08777 A25 2.09506 0.00000 0.00000 -0.00002 -0.00002 2.09504 D1 -3.09529 -0.00008 -0.00003 -0.00004 -0.00008 -3.09537 D2 -0.00945 0.00007 -0.00001 -0.00006 -0.00007 -0.00952 D3 0.03013 -0.00009 -0.00004 0.00000 -0.00004 0.03009 D4 3.11598 0.00006 -0.00002 -0.00001 -0.00003 3.11594 D5 0.00607 -0.00003 0.00001 0.00002 0.00002 0.00609 D6 3.13640 -0.00002 -0.00001 0.00004 0.00003 3.13643 D7 -3.11913 -0.00002 0.00001 -0.00003 -0.00001 -3.11914 D8 0.01120 -0.00001 0.00000 -0.00001 -0.00001 0.01120 D9 -1.34664 0.00048 0.00000 0.00000 0.00000 -1.34664 D10 1.85000 0.00033 -0.00002 0.00001 -0.00001 1.84999 D11 0.00477 -0.00007 0.00001 0.00007 0.00008 0.00486 D12 -3.12493 -0.00006 0.00002 0.00006 0.00008 -3.12485 D13 3.09152 0.00008 0.00003 0.00006 0.00009 3.09161 D14 -0.03819 0.00009 0.00004 0.00005 0.00009 -0.03809 D15 3.12711 -0.00001 0.00010 -0.00019 -0.00010 3.12701 D16 -1.07791 0.00000 0.00009 -0.00013 -0.00004 -1.07794 D17 1.04694 0.00000 0.00008 -0.00010 -0.00001 1.04693 D18 0.00332 0.00003 0.00000 -0.00005 -0.00005 0.00327 D19 -3.13644 0.00002 0.00000 0.00003 0.00003 -3.13641 D20 3.13275 0.00002 -0.00001 -0.00004 -0.00005 3.13270 D21 -0.00701 0.00001 -0.00002 0.00005 0.00003 -0.00698 D22 -0.00667 0.00001 -0.00001 0.00001 0.00000 -0.00667 D23 -3.14067 0.00000 0.00000 0.00003 0.00003 -3.14064 D24 3.13308 0.00002 -0.00001 -0.00007 -0.00008 3.13301 D25 -0.00092 0.00000 0.00001 -0.00005 -0.00005 -0.00097 D26 0.00195 -0.00001 0.00001 0.00000 0.00001 0.00196 D27 -3.12833 -0.00002 0.00002 -0.00002 0.00000 -3.12833 D28 3.13596 0.00000 -0.00001 -0.00001 -0.00002 3.13594 D29 0.00567 -0.00001 0.00001 -0.00004 -0.00003 0.00564 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-5.422329D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3906 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3803 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3913 -DE/DX = 0.0 ! ! R6 R(3,4) 1.427 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0889 -DE/DX = 0.0 ! ! R8 R(4,15) 1.095 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0944 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3914 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0831 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3913 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3921 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6715 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.4822 -DE/DX = 0.0 ! ! A3 A(8,1,9) 120.8397 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.638 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.2712 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.0151 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.9636 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.4839 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.8351 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.4683 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5436 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3477 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.1134 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.7302 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.9878 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.2784 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.3023 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.6297 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.068 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6836 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1789 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1361 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.3388 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6198 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0383 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.3472 -DE/DX = -0.0001 ! ! D2 D(8,1,2,5) -0.5412 -DE/DX = 0.0001 ! ! D3 D(9,1,2,3) 1.7263 -DE/DX = -0.0001 ! ! D4 D(9,1,2,5) 178.5323 -DE/DX = 0.0001 ! ! D5 D(2,1,8,7) 0.3478 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.7025 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -178.7129 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.6418 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -77.157 -DE/DX = 0.0005 ! ! D10 D(5,2,3,4) 105.9973 -DE/DX = 0.0003 ! ! D11 D(1,2,5,6) 0.2736 -DE/DX = -0.0001 ! ! D12 D(1,2,5,13) -179.0454 -DE/DX = -0.0001 ! ! D13 D(3,2,5,6) 177.1311 -DE/DX = 0.0001 ! ! D14 D(3,2,5,13) -2.1879 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) 179.17 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.7596 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 59.9851 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.1902 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) -179.7048 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 179.4932 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) -0.4018 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.382 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.9472 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.5124 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) -0.0528 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.1117 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.2403 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) 179.677 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.325 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03819909 RMS(Int)= 0.01147237 Iteration 2 RMS(Cart)= 0.00102609 RMS(Int)= 0.01144369 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.01144369 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01144369 Iteration 1 RMS(Cart)= 0.01559969 RMS(Int)= 0.00469033 Iteration 2 RMS(Cart)= 0.00638615 RMS(Int)= 0.00522611 Iteration 3 RMS(Cart)= 0.00261532 RMS(Int)= 0.00570662 Iteration 4 RMS(Cart)= 0.00107134 RMS(Int)= 0.00593589 Iteration 5 RMS(Cart)= 0.00043892 RMS(Int)= 0.00603451 Iteration 6 RMS(Cart)= 0.00017983 RMS(Int)= 0.00607566 Iteration 7 RMS(Cart)= 0.00007368 RMS(Int)= 0.00609264 Iteration 8 RMS(Cart)= 0.00003019 RMS(Int)= 0.00609962 Iteration 9 RMS(Cart)= 0.00001237 RMS(Int)= 0.00610248 Iteration 10 RMS(Cart)= 0.00000507 RMS(Int)= 0.00610365 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00610413 Iteration 12 RMS(Cart)= 0.00000085 RMS(Int)= 0.00610433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084480 -0.624889 -0.059002 2 6 0 0.212959 0.411459 0.822831 3 8 0 1.521609 0.698713 1.154972 4 6 0 2.174380 -0.294778 1.945017 5 6 0 -0.807374 1.180200 1.373520 6 6 0 -2.129452 0.922877 1.024225 7 6 0 -2.434046 -0.106923 0.139440 8 6 0 -1.408597 -0.879598 -0.399057 9 1 0 0.721279 -1.210855 -0.484829 10 1 0 -1.639027 -1.679447 -1.093106 11 1 0 -3.464009 -0.305738 -0.130783 12 1 0 -2.922776 1.528933 1.445889 13 1 0 -0.551601 1.979590 2.058209 14 1 0 3.189925 0.061276 2.111351 15 1 0 1.668228 -0.421537 2.908090 16 1 0 2.208274 -1.259283 1.428167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392880 0.000000 3 O 2.409392 1.380361 0.000000 4 C 3.037682 2.367540 1.427342 0.000000 5 C 2.415169 1.391151 2.388253 3.375356 0.000000 6 C 2.784038 2.406033 3.660271 4.566564 1.391443 7 C 2.414152 2.782513 4.162638 4.953079 2.413649 8 C 1.390611 2.406092 3.673169 4.321391 2.783212 9 H 1.083481 2.144823 2.641197 2.975710 3.392254 10 H 2.144314 3.387116 4.549628 5.068488 3.866972 11 H 3.395325 3.865727 5.245805 6.008369 3.395387 12 H 3.867760 3.386707 4.530613 5.436548 2.145175 13 H 3.388819 2.137697 2.598978 3.551977 1.083164 14 H 3.987854 3.262705 2.025899 1.088932 4.216015 15 H 3.452096 2.675817 2.085636 1.095339 3.324014 16 H 2.805503 2.671908 2.092819 1.094784 3.879201 6 7 8 9 10 6 C 0.000000 7 C 1.391441 0.000000 8 C 2.407131 1.392319 0.000000 9 H 3.867392 3.400655 2.157188 0.000000 10 H 3.390531 2.150363 1.083772 2.482060 0.000000 11 H 2.150484 1.083223 2.150815 4.296652 2.478649 12 H 1.083728 2.149812 3.390809 4.951085 4.288148 13 H 2.162263 3.402765 3.866207 4.273898 4.949933 14 H 5.497269 5.962028 5.322950 3.801668 6.051234 15 H 4.447332 4.959138 4.540252 3.609935 5.341333 16 H 4.872459 4.953775 4.069971 2.423438 4.618991 11 12 13 14 15 11 H 0.000000 12 H 2.478881 0.000000 13 H 4.300760 2.490080 0.000000 14 H 7.031124 6.321548 4.204970 0.000000 15 H 5.965569 5.198046 3.378661 1.784226 0.000000 16 H 5.959393 5.839703 4.301647 1.781644 1.784276 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8543716 1.5594824 1.2550211 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9030146906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.13D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000118 0.017917 0.023001 Rot= 0.999998 0.001204 0.001453 -0.000541 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872608017 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000883666 0.000693353 -0.001110982 2 6 0.001025385 -0.003287472 0.002676238 3 8 -0.001000544 0.001432305 0.000667130 4 6 0.000289951 -0.000465567 -0.000712079 5 6 0.000417589 0.001335248 -0.001125034 6 6 0.000155704 -0.000017339 -0.000550647 7 6 -0.000139389 -0.000106414 0.000158190 8 6 0.000182152 0.000091853 0.000007564 9 1 -0.000410427 -0.000026310 -0.000243990 10 1 -0.000030932 -0.000003727 0.000037386 11 1 0.000019793 -0.000011073 0.000003146 12 1 0.000036937 -0.000069074 0.000065819 13 1 0.000058641 -0.000148529 0.000046658 14 1 -0.000062661 -0.000038694 -0.000128194 15 1 -0.000028448 0.000211002 -0.000345867 16 1 0.000369914 0.000410438 0.000554661 ------------------------------------------------------------------- Cartesian Forces: Max 0.003287472 RMS 0.000797655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278185 RMS 0.000534544 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 35 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00401 0.01826 0.01986 0.02155 0.02197 Eigenvalues --- 0.02281 0.02334 0.02463 0.02694 0.02884 Eigenvalues --- 0.09386 0.10142 0.11426 0.12166 0.12407 Eigenvalues --- 0.12918 0.15602 0.15944 0.17955 0.19000 Eigenvalues --- 0.19380 0.20279 0.21529 0.22602 0.24253 Eigenvalues --- 0.30411 0.32541 0.33964 0.34464 0.35387 Eigenvalues --- 0.35529 0.35687 0.35804 0.35891 0.36191 Eigenvalues --- 0.40361 0.42657 0.45189 0.47987 0.48451 Eigenvalues --- 0.506261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.95469810D-04 EMin= 4.00643410D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02701236 RMS(Int)= 0.00037981 Iteration 2 RMS(Cart)= 0.00053936 RMS(Int)= 0.00011534 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011534 Iteration 1 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000307 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00076 0.00000 0.00130 0.00134 2.63350 R2 2.62787 -0.00016 0.00000 -0.00041 -0.00042 2.62746 R3 2.04748 -0.00019 0.00000 -0.00038 -0.00038 2.04710 R4 2.60850 -0.00008 0.00000 -0.00222 -0.00222 2.60629 R5 2.62889 -0.00018 0.00000 0.00035 0.00039 2.62928 R6 2.69729 -0.00017 0.00000 -0.00114 -0.00114 2.69615 R7 2.05778 -0.00009 0.00000 -0.00026 -0.00026 2.05752 R8 2.06989 -0.00031 0.00000 -0.00116 -0.00116 2.06873 R9 2.06884 -0.00061 0.00000 -0.00164 -0.00164 2.06720 R10 2.62945 0.00004 0.00000 -0.00035 -0.00035 2.62909 R11 2.04688 -0.00007 0.00000 -0.00030 -0.00030 2.04659 R12 2.62944 -0.00024 0.00000 -0.00051 -0.00054 2.62890 R13 2.04795 -0.00004 0.00000 -0.00006 -0.00006 2.04789 R14 2.63110 -0.00024 0.00000 -0.00031 -0.00035 2.63075 R15 2.04700 -0.00002 0.00000 -0.00009 -0.00009 2.04690 R16 2.04803 -0.00001 0.00000 -0.00007 -0.00007 2.04796 A1 2.08797 0.00020 0.00000 0.00063 0.00069 2.08866 A2 2.08564 0.00032 0.00000 0.00443 0.00440 2.09004 A3 2.10941 -0.00052 0.00000 -0.00502 -0.00505 2.10437 A4 2.10554 0.00228 0.00000 0.01146 0.01097 2.11650 A5 2.10034 -0.00052 0.00000 -0.00230 -0.00261 2.09773 A6 2.07727 -0.00177 0.00000 -0.00959 -0.01003 2.06724 A7 2.00635 0.00186 0.00000 0.01123 0.01123 2.01758 A8 1.85821 -0.00018 0.00000 -0.00147 -0.00147 1.85674 A9 1.93466 -0.00047 0.00000 -0.00195 -0.00195 1.93271 A10 1.94557 0.00080 0.00000 0.00516 0.00516 1.95072 A11 1.91186 0.00012 0.00000 0.00047 0.00047 1.91232 A12 1.90848 -0.00028 0.00000 -0.00313 -0.00313 1.90535 A13 1.90440 0.00000 0.00000 0.00080 0.00080 1.90519 A14 2.08900 0.00016 0.00000 0.00154 0.00160 2.09060 A15 2.07699 -0.00016 0.00000 -0.00215 -0.00219 2.07481 A16 2.11709 0.00001 0.00000 0.00068 0.00064 2.11774 A17 2.09958 0.00025 0.00000 0.00063 0.00063 2.10021 A18 2.08799 -0.00014 0.00000 -0.00041 -0.00041 2.08759 A19 2.09561 -0.00010 0.00000 -0.00022 -0.00022 2.09539 A20 2.08912 -0.00017 0.00000 -0.00151 -0.00157 2.08756 A21 2.09741 0.00010 0.00000 0.00093 0.00095 2.09836 A22 2.09665 0.00007 0.00000 0.00058 0.00060 2.09725 A23 2.10025 0.00009 0.00000 0.00130 0.00128 2.10153 A24 2.08775 -0.00001 0.00000 -0.00090 -0.00090 2.08685 A25 2.09516 -0.00008 0.00000 -0.00043 -0.00042 2.09473 D1 -3.12009 0.00070 0.00000 0.02847 0.02875 -3.09134 D2 0.01212 -0.00064 0.00000 -0.02571 -0.02570 -0.01358 D3 0.00253 0.00073 0.00000 0.03086 0.03109 0.03362 D4 3.13474 -0.00061 0.00000 -0.02332 -0.02336 3.11138 D5 -0.00255 0.00026 0.00000 0.01209 0.01215 0.00960 D6 3.13067 0.00019 0.00000 0.00746 0.00746 3.13813 D7 -3.12490 0.00022 0.00000 0.00956 0.00968 -3.11522 D8 0.00831 0.00015 0.00000 0.00493 0.00499 0.01331 D9 -1.19705 -0.00034 0.00000 0.00000 0.00000 -1.19705 D10 1.95380 0.00097 0.00000 0.05344 0.05349 2.00729 D11 -0.01673 0.00059 0.00000 0.02344 0.02339 0.00666 D12 3.13973 0.00047 0.00000 0.01781 0.01771 -3.12574 D13 3.11563 -0.00071 0.00000 -0.02976 -0.02943 3.08620 D14 -0.01109 -0.00082 0.00000 -0.03539 -0.03511 -0.04620 D15 3.12701 0.00013 0.00000 0.01227 0.01227 3.13927 D16 -1.07810 -0.00008 0.00000 0.01088 0.01088 -1.06723 D17 1.04696 0.00014 0.00000 0.01410 0.01410 1.06106 D18 0.01181 -0.00015 0.00000 -0.00753 -0.00748 0.00433 D19 -3.13062 -0.00021 0.00000 -0.00719 -0.00719 -3.13782 D20 3.13817 -0.00003 0.00000 -0.00179 -0.00168 3.13649 D21 -0.00425 -0.00009 0.00000 -0.00145 -0.00140 -0.00565 D22 -0.00232 -0.00022 0.00000 -0.00593 -0.00596 -0.00829 D23 3.14116 -0.00002 0.00000 -0.00054 -0.00056 3.14060 D24 3.14011 -0.00016 0.00000 -0.00627 -0.00625 3.13386 D25 0.00041 0.00003 0.00000 -0.00088 -0.00085 -0.00044 D26 -0.00232 0.00016 0.00000 0.00363 0.00361 0.00128 D27 -3.13550 0.00024 0.00000 0.00828 0.00832 -3.12718 D28 3.13738 -0.00003 0.00000 -0.00176 -0.00179 3.13559 D29 0.00420 0.00004 0.00000 0.00289 0.00292 0.00712 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.111722 0.001800 NO RMS Displacement 0.026923 0.001200 NO Predicted change in Energy=-1.493752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096979 -0.639033 -0.045815 2 6 0 0.202342 0.385544 0.850139 3 8 0 1.506639 0.692177 1.177164 4 6 0 2.197338 -0.292110 1.945085 5 6 0 -0.815888 1.173587 1.377460 6 6 0 -2.136580 0.930689 1.013632 7 6 0 -2.443885 -0.098796 0.129870 8 6 0 -1.420146 -0.880702 -0.397971 9 1 0 0.703781 -1.229985 -0.473658 10 1 0 -1.650731 -1.675803 -1.097349 11 1 0 -3.472807 -0.286979 -0.151506 12 1 0 -2.927110 1.548445 1.423311 13 1 0 -0.557808 1.973503 2.060420 14 1 0 3.199879 0.097735 2.113623 15 1 0 1.699855 -0.452615 2.906943 16 1 0 2.267395 -1.245656 1.413586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393588 0.000000 3 O 2.416483 1.379188 0.000000 4 C 3.057439 2.374475 1.426741 0.000000 5 C 2.414152 1.391356 2.380337 3.398528 0.000000 6 C 2.783240 2.407170 3.654678 4.598443 1.391257 7 C 2.414682 2.784940 4.162824 4.987317 2.413672 8 C 1.390391 2.406995 3.677100 4.350005 2.781615 9 H 1.083278 2.147979 2.657913 2.993433 3.393109 10 H 2.143538 3.387586 4.555186 5.096925 3.865315 11 H 3.395781 3.868114 5.245855 6.045351 3.395616 12 H 3.866915 3.387379 4.522379 5.469905 2.144733 13 H 3.387319 2.136403 2.585320 3.568912 1.083007 14 H 4.009398 3.265647 2.024198 1.088794 4.222058 15 H 3.461524 2.678712 2.083271 1.094725 3.363452 16 H 2.843960 2.691232 2.095195 1.093915 3.919270 6 7 8 9 10 6 C 0.000000 7 C 1.391154 0.000000 8 C 2.405626 1.392133 0.000000 9 H 3.866289 3.398770 2.153786 0.000000 10 H 3.389113 2.149910 1.083736 2.476180 0.000000 11 H 2.150759 1.083174 2.150970 4.293825 2.478591 12 H 1.083696 2.149394 3.389508 4.949903 4.287032 13 H 2.162346 3.402753 3.864426 4.274984 4.948071 14 H 5.511948 5.985480 5.348838 3.832410 6.081463 15 H 4.496263 5.000790 4.565098 3.609007 5.362552 16 H 4.928634 5.015912 4.124668 2.450882 4.673492 11 12 13 14 15 11 H 0.000000 12 H 2.479236 0.000000 13 H 4.301117 2.490014 0.000000 14 H 7.057163 6.334120 4.200184 0.000000 15 H 6.011487 5.254922 3.420481 1.783904 0.000000 16 H 6.026483 5.898303 4.331645 1.778841 1.783573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8958016 1.5489996 1.2451053 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6216974909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.15D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.007189 -0.006955 0.010086 Rot= 0.999999 0.000048 0.000849 0.000561 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872752618 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000027109 -0.000440483 0.000427427 2 6 0.000297937 0.000473610 -0.000856080 3 8 -0.000277741 0.000200489 0.000895638 4 6 0.000124921 -0.000279471 -0.000541782 5 6 -0.000067686 0.000004513 0.000025452 6 6 -0.000003580 0.000036248 -0.000017614 7 6 0.000052220 -0.000060848 -0.000032196 8 6 -0.000121468 0.000045062 0.000017457 9 1 0.000012150 0.000000040 0.000059496 10 1 0.000011874 -0.000015410 -0.000009968 11 1 0.000006719 -0.000003485 0.000008818 12 1 0.000014133 0.000014509 0.000031347 13 1 -0.000014185 0.000006441 0.000009539 14 1 -0.000011547 0.000028005 0.000003103 15 1 -0.000011783 0.000020844 0.000028491 16 1 -0.000039071 -0.000030063 -0.000049127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895638 RMS 0.000240432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000858894 RMS 0.000142373 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 35 out of 43 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=-1.49D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.0624D+00 3.0540D-01 Trust test= 9.68D-01 RLast= 1.02D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.01822 0.01986 0.02156 0.02197 Eigenvalues --- 0.02277 0.02340 0.02482 0.02690 0.02881 Eigenvalues --- 0.09384 0.10143 0.11438 0.12165 0.12406 Eigenvalues --- 0.12950 0.15611 0.15944 0.18059 0.18999 Eigenvalues --- 0.19404 0.20262 0.21529 0.22627 0.24332 Eigenvalues --- 0.30517 0.32571 0.33981 0.34466 0.35386 Eigenvalues --- 0.35529 0.35687 0.35804 0.35890 0.36191 Eigenvalues --- 0.40415 0.42650 0.45216 0.48054 0.48424 Eigenvalues --- 0.506831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.06867435D-07 EMin= 4.01911964D-03 Quartic linear search produced a step of -0.02022. Iteration 1 RMS(Cart)= 0.00141735 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 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 2.63350 0.00000 -0.00003 0.00006 0.00003 2.63353 R2 2.62746 0.00005 0.00001 0.00010 0.00011 2.62757 R3 2.04710 -0.00001 0.00001 -0.00005 -0.00005 2.04705 R4 2.60629 -0.00014 0.00004 -0.00018 -0.00014 2.60615 R5 2.62928 0.00006 -0.00001 0.00015 0.00014 2.62942 R6 2.69615 -0.00009 0.00002 -0.00002 0.00000 2.69615 R7 2.05752 0.00000 0.00001 -0.00001 -0.00001 2.05752 R8 2.06873 0.00003 0.00002 0.00005 0.00008 2.06881 R9 2.06720 0.00005 0.00003 0.00008 0.00011 2.06731 R10 2.62909 -0.00002 0.00001 -0.00003 -0.00003 2.62907 R11 2.04659 0.00001 0.00001 0.00001 0.00001 2.04660 R12 2.62890 0.00005 0.00001 0.00008 0.00009 2.62899 R13 2.04789 0.00001 0.00000 0.00002 0.00002 2.04791 R14 2.63075 -0.00005 0.00001 -0.00015 -0.00014 2.63061 R15 2.04690 -0.00001 0.00000 -0.00003 -0.00003 2.04688 R16 2.04796 0.00002 0.00000 0.00004 0.00004 2.04801 A1 2.08866 -0.00001 -0.00001 0.00004 0.00002 2.08868 A2 2.09004 -0.00004 -0.00009 -0.00025 -0.00033 2.08970 A3 2.10437 0.00005 0.00010 0.00022 0.00032 2.10468 A4 2.11650 -0.00009 -0.00022 -0.00011 -0.00032 2.11618 A5 2.09773 0.00001 0.00005 -0.00009 -0.00003 2.09771 A6 2.06724 0.00009 0.00020 0.00015 0.00036 2.06759 A7 2.01758 -0.00031 -0.00023 -0.00089 -0.00111 2.01646 A8 1.85674 -0.00002 0.00003 0.00001 0.00004 1.85677 A9 1.93271 -0.00001 0.00004 -0.00029 -0.00025 1.93246 A10 1.95072 -0.00005 -0.00010 -0.00015 -0.00025 1.95047 A11 1.91232 0.00000 -0.00001 0.00003 0.00002 1.91235 A12 1.90535 0.00005 0.00006 0.00028 0.00034 1.90569 A13 1.90519 0.00003 -0.00002 0.00012 0.00011 1.90530 A14 2.09060 -0.00002 -0.00003 0.00001 -0.00003 2.09057 A15 2.07481 0.00003 0.00004 0.00014 0.00018 2.07499 A16 2.11774 -0.00001 -0.00001 -0.00014 -0.00015 2.11758 A17 2.10021 0.00000 -0.00001 0.00002 0.00001 2.10021 A18 2.08759 -0.00003 0.00001 -0.00022 -0.00021 2.08737 A19 2.09539 0.00003 0.00000 0.00020 0.00021 2.09560 A20 2.08756 0.00002 0.00003 0.00002 0.00006 2.08761 A21 2.09836 -0.00001 -0.00002 0.00001 -0.00001 2.09835 A22 2.09725 -0.00001 -0.00001 -0.00003 -0.00004 2.09720 A23 2.10153 0.00000 -0.00003 0.00000 -0.00003 2.10150 A24 2.08685 -0.00002 0.00002 -0.00012 -0.00010 2.08675 A25 2.09473 0.00002 0.00001 0.00012 0.00013 2.09486 D1 -3.09134 -0.00014 -0.00058 0.00074 0.00015 -3.09119 D2 -0.01358 0.00013 0.00052 -0.00016 0.00036 -0.01322 D3 0.03362 -0.00014 -0.00063 0.00139 0.00076 0.03438 D4 3.11138 0.00013 0.00047 0.00050 0.00097 3.11235 D5 0.00960 -0.00005 -0.00025 0.00009 -0.00015 0.00945 D6 3.13813 -0.00003 -0.00015 0.00016 0.00001 3.13813 D7 -3.11522 -0.00005 -0.00020 -0.00056 -0.00076 -3.11598 D8 0.01331 -0.00003 -0.00010 -0.00050 -0.00060 0.01270 D9 -1.19705 0.00086 0.00000 0.00000 0.00000 -1.19705 D10 2.00729 0.00060 -0.00108 0.00089 -0.00020 2.00710 D11 0.00666 -0.00013 -0.00047 0.00011 -0.00037 0.00630 D12 -3.12574 -0.00011 -0.00036 -0.00010 -0.00046 -3.12620 D13 3.08620 0.00012 0.00060 -0.00077 -0.00018 3.08602 D14 -0.04620 0.00014 0.00071 -0.00098 -0.00028 -0.04648 D15 3.13927 0.00000 -0.00025 -0.00224 -0.00249 3.13678 D16 -1.06723 -0.00001 -0.00022 -0.00236 -0.00258 -1.06980 D17 1.06106 -0.00002 -0.00029 -0.00250 -0.00279 1.05827 D18 0.00433 0.00005 0.00015 0.00001 0.00016 0.00449 D19 -3.13782 0.00003 0.00015 -0.00034 -0.00020 -3.13801 D20 3.13649 0.00003 0.00003 0.00023 0.00026 3.13675 D21 -0.00565 0.00001 0.00003 -0.00012 -0.00010 -0.00575 D22 -0.00829 0.00002 0.00012 -0.00007 0.00005 -0.00824 D23 3.14060 -0.00001 0.00001 -0.00014 -0.00012 3.14048 D24 3.13386 0.00005 0.00013 0.00028 0.00041 3.13427 D25 -0.00044 0.00001 0.00002 0.00022 0.00024 -0.00020 D26 0.00128 -0.00002 -0.00007 0.00002 -0.00005 0.00123 D27 -3.12718 -0.00005 -0.00017 -0.00004 -0.00021 -3.12739 D28 3.13559 0.00001 0.00004 0.00008 0.00012 3.13571 D29 0.00712 -0.00001 -0.00006 0.00002 -0.00004 0.00709 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.007609 0.001800 NO RMS Displacement 0.001417 0.001200 NO Predicted change in Energy=-3.655887D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096373 -0.638553 -0.045720 2 6 0 0.202644 0.386169 0.850194 3 8 0 1.506924 0.692898 1.176886 4 6 0 2.196583 -0.292228 1.944664 5 6 0 -0.815932 1.173765 1.377713 6 6 0 -2.136501 0.930488 1.013748 7 6 0 -2.443418 -0.099026 0.129811 8 6 0 -1.419500 -0.880584 -0.398003 9 1 0 0.704743 -1.229517 -0.472820 10 1 0 -1.649723 -1.675837 -1.097363 11 1 0 -3.472259 -0.287564 -0.151572 12 1 0 -2.927149 1.547859 1.423811 13 1 0 -0.558350 1.973579 2.060990 14 1 0 3.200231 0.095524 2.111407 15 1 0 1.700006 -0.450550 2.907398 16 1 0 2.263368 -1.246423 1.413789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393603 0.000000 3 O 2.416213 1.379114 0.000000 4 C 3.056013 2.373580 1.426741 0.000000 5 C 2.414213 1.391431 2.380593 3.397913 0.000000 6 C 2.783251 2.407204 3.654805 4.597527 1.391243 7 C 2.414648 2.784962 4.162777 4.986044 2.413704 8 C 1.390450 2.407076 3.676966 4.348599 2.781693 9 H 1.083254 2.147768 2.657198 2.991375 3.393035 10 H 2.143550 3.387641 4.554946 5.095328 3.865415 11 H 3.395734 3.868122 5.245795 6.044005 3.395625 12 H 3.866939 3.387354 4.522492 5.468989 2.144600 13 H 3.387460 2.136588 2.585950 3.568903 1.083013 14 H 4.007451 3.265067 2.024222 1.088791 4.222615 15 H 3.461680 2.678484 2.083129 1.094765 3.362778 16 H 2.840431 2.688788 2.095065 1.093973 3.916720 6 7 8 9 10 6 C 0.000000 7 C 1.391202 0.000000 8 C 2.405642 1.392059 0.000000 9 H 3.866286 3.398837 2.154011 0.000000 10 H 3.389199 2.149939 1.083758 2.476442 0.000000 11 H 2.150784 1.083160 2.150865 4.293929 2.478600 12 H 1.083709 2.149573 3.389594 4.949916 4.287231 13 H 2.162247 3.402738 3.864515 4.274975 4.948183 14 H 5.512053 5.984593 5.347135 3.829024 6.079143 15 H 4.495771 5.000652 4.565296 3.608768 5.362846 16 H 4.925223 5.011882 4.120674 2.447221 4.669321 11 12 13 14 15 11 H 0.000000 12 H 2.479466 0.000000 13 H 4.301054 2.489668 0.000000 14 H 7.056200 6.334576 4.201971 0.000000 15 H 6.011338 5.254068 3.419500 1.783949 0.000000 16 H 6.022225 5.894878 4.330055 1.779102 1.783721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8948555 1.5494947 1.2454483 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6383550525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.15D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000306 0.000476 -0.000081 Rot= 1.000000 -0.000041 0.000002 -0.000048 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) = -346.872753003 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000028930 -0.000409282 0.000469895 2 6 0.000162914 0.000517236 -0.000925335 3 8 -0.000290153 0.000149328 0.000942881 4 6 0.000168702 -0.000264760 -0.000513329 5 6 -0.000012705 -0.000011567 -0.000000051 6 6 0.000000002 0.000006920 -0.000004318 7 6 0.000011664 -0.000008278 -0.000002506 8 6 -0.000018789 0.000003243 0.000005745 9 1 -0.000002004 -0.000004892 0.000003752 10 1 0.000002490 -0.000002265 0.000001015 11 1 -0.000004476 0.000000295 0.000005678 12 1 0.000003998 0.000001650 0.000006195 13 1 0.000002938 0.000007691 -0.000002864 14 1 -0.000001055 0.000006591 0.000003657 15 1 0.000009892 0.000000503 0.000010457 16 1 -0.000004487 0.000007586 -0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942881 RMS 0.000245739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835567 RMS 0.000130092 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 35 out of 43 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= -3.85D-07 DEPred=-3.66D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.14D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00403 0.01810 0.01985 0.02155 0.02197 Eigenvalues --- 0.02275 0.02336 0.02486 0.02686 0.02880 Eigenvalues --- 0.09411 0.10067 0.11377 0.12167 0.12423 Eigenvalues --- 0.13040 0.15505 0.15939 0.18314 0.19138 Eigenvalues --- 0.19575 0.20297 0.21435 0.22217 0.24230 Eigenvalues --- 0.30369 0.32638 0.34083 0.34396 0.35383 Eigenvalues --- 0.35529 0.35690 0.35811 0.35890 0.36193 Eigenvalues --- 0.39300 0.42655 0.45162 0.47681 0.48343 Eigenvalues --- 0.503151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.25070838D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05613 -0.05613 Iteration 1 RMS(Cart)= 0.00004703 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 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 2.63353 0.00000 0.00000 0.00001 0.00002 2.63354 R2 2.62757 0.00000 0.00001 0.00001 0.00001 2.62758 R3 2.04705 0.00000 0.00000 0.00000 0.00000 2.04705 R4 2.60615 -0.00003 -0.00001 -0.00007 -0.00008 2.60607 R5 2.62942 0.00000 0.00001 0.00001 0.00002 2.62944 R6 2.69615 -0.00001 0.00000 -0.00002 -0.00002 2.69613 R7 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R8 2.06881 0.00001 0.00000 0.00002 0.00002 2.06883 R9 2.06731 -0.00001 0.00001 -0.00003 -0.00003 2.06728 R10 2.62907 0.00000 0.00000 -0.00001 -0.00001 2.62905 R11 2.04660 0.00000 0.00000 0.00001 0.00001 2.04661 R12 2.62899 0.00001 0.00001 0.00001 0.00001 2.62900 R13 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R14 2.63061 -0.00001 -0.00001 -0.00002 -0.00003 2.63058 R15 2.04688 0.00000 0.00000 0.00001 0.00001 2.04688 R16 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 A1 2.08868 0.00000 0.00000 0.00003 0.00003 2.08871 A2 2.08970 0.00000 -0.00002 0.00000 -0.00002 2.08969 A3 2.10468 0.00000 0.00002 -0.00003 -0.00001 2.10467 A4 2.11618 0.00000 -0.00002 0.00004 0.00002 2.11620 A5 2.09771 0.00000 0.00000 -0.00005 -0.00005 2.09765 A6 2.06759 0.00001 0.00002 0.00001 0.00003 2.06763 A7 2.01646 -0.00002 -0.00006 0.00002 -0.00004 2.01642 A8 1.85677 -0.00001 0.00000 -0.00002 -0.00002 1.85675 A9 1.93246 0.00001 -0.00001 0.00008 0.00006 1.93252 A10 1.95047 -0.00001 -0.00001 -0.00001 -0.00002 1.95045 A11 1.91235 -0.00001 0.00000 -0.00011 -0.00010 1.91224 A12 1.90569 0.00001 0.00002 0.00004 0.00006 1.90575 A13 1.90530 0.00000 0.00001 0.00001 0.00002 1.90532 A14 2.09057 0.00000 0.00000 0.00003 0.00003 2.09060 A15 2.07499 0.00000 0.00001 -0.00001 0.00000 2.07499 A16 2.11758 0.00000 -0.00001 -0.00002 -0.00003 2.11755 A17 2.10021 0.00000 0.00000 0.00000 0.00000 2.10022 A18 2.08737 0.00000 -0.00001 -0.00003 -0.00004 2.08734 A19 2.09560 0.00000 0.00001 0.00002 0.00004 2.09563 A20 2.08761 0.00000 0.00000 -0.00001 -0.00001 2.08760 A21 2.09835 0.00000 0.00000 -0.00001 -0.00001 2.09833 A22 2.09720 0.00000 0.00000 0.00003 0.00002 2.09723 A23 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A24 2.08675 -0.00001 -0.00001 -0.00004 -0.00005 2.08671 A25 2.09486 0.00001 0.00001 0.00004 0.00005 2.09491 D1 -3.09119 -0.00014 0.00001 0.00003 0.00004 -3.09115 D2 -0.01322 0.00012 0.00002 0.00000 0.00002 -0.01320 D3 0.03438 -0.00015 0.00004 0.00006 0.00011 0.03449 D4 3.11235 0.00011 0.00005 0.00004 0.00009 3.11244 D5 0.00945 -0.00005 -0.00001 0.00000 -0.00001 0.00944 D6 3.13813 -0.00003 0.00000 -0.00003 -0.00003 3.13810 D7 -3.11598 -0.00003 -0.00004 -0.00004 -0.00008 -3.11606 D8 0.01270 -0.00002 -0.00003 -0.00006 -0.00010 0.01260 D9 -1.19705 0.00084 0.00000 0.00000 0.00000 -1.19705 D10 2.00710 0.00058 -0.00001 0.00003 0.00002 2.00712 D11 0.00630 -0.00012 -0.00002 -0.00001 -0.00003 0.00626 D12 -3.12620 -0.00010 -0.00003 0.00010 0.00008 -3.12612 D13 3.08602 0.00013 -0.00001 -0.00004 -0.00005 3.08597 D14 -0.04648 0.00015 -0.00002 0.00008 0.00006 -0.04642 D15 3.13678 0.00000 -0.00014 0.00015 0.00001 3.13680 D16 -1.06980 -0.00001 -0.00014 0.00005 -0.00009 -1.06989 D17 1.05827 0.00000 -0.00016 0.00012 -0.00003 1.05824 D18 0.00449 0.00005 0.00001 0.00002 0.00003 0.00452 D19 -3.13801 0.00003 -0.00001 -0.00003 -0.00004 -3.13806 D20 3.13675 0.00003 0.00001 -0.00009 -0.00008 3.13668 D21 -0.00575 0.00001 -0.00001 -0.00015 -0.00015 -0.00590 D22 -0.00824 0.00002 0.00000 -0.00002 -0.00002 -0.00826 D23 3.14048 -0.00001 -0.00001 -0.00003 -0.00004 3.14044 D24 3.13427 0.00004 0.00002 0.00003 0.00005 3.13432 D25 -0.00020 0.00001 0.00001 0.00003 0.00004 -0.00016 D26 0.00123 -0.00002 0.00000 0.00002 0.00001 0.00125 D27 -3.12739 -0.00004 -0.00001 0.00004 0.00003 -3.12736 D28 3.13571 0.00001 0.00001 0.00002 0.00003 3.13574 D29 0.00709 -0.00001 0.00000 0.00005 0.00004 0.00713 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-6.360095D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3904 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3791 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3914 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4267 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0888 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0948 -DE/DX = 0.0 ! ! R9 R(4,16) 1.094 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3912 -DE/DX = 0.0 ! ! R11 R(5,13) 1.083 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3912 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3921 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6728 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.7312 -DE/DX = 0.0 ! ! A3 A(8,1,9) 120.5896 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2483 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.1897 -DE/DX = 0.0 ! ! A6 A(3,2,5) 118.4644 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.5348 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.3852 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.7218 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.7537 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5694 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.1881 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.1657 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.7811 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.8882 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3286 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.3333 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.5977 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0689 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6114 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.2263 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.161 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.4069 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.5622 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0268 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.1122 -DE/DX = -0.0001 ! ! D2 D(8,1,2,5) -0.7576 -DE/DX = 0.0001 ! ! D3 D(9,1,2,3) 1.9699 -DE/DX = -0.0002 ! ! D4 D(9,1,2,5) 178.3245 -DE/DX = 0.0001 ! ! D5 D(2,1,8,7) 0.5415 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.8019 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -178.5326 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.7277 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -68.586 -DE/DX = 0.0008 ! ! D10 D(5,2,3,4) 114.9982 -DE/DX = 0.0006 ! ! D11 D(1,2,5,6) 0.3607 -DE/DX = -0.0001 ! ! D12 D(1,2,5,13) -179.1181 -DE/DX = -0.0001 ! ! D13 D(3,2,5,6) 176.8157 -DE/DX = 0.0001 ! ! D14 D(3,2,5,13) -2.663 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) 179.7245 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.2951 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.6345 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.2571 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) -179.795 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 179.7228 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) -0.3293 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.4721 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.936 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.5802 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) -0.0117 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.0707 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.1862 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) 179.6629 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03760053 RMS(Int)= 0.01147042 Iteration 2 RMS(Cart)= 0.00106207 RMS(Int)= 0.01144115 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.01144115 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01144115 Iteration 1 RMS(Cart)= 0.01532257 RMS(Int)= 0.00468744 Iteration 2 RMS(Cart)= 0.00626687 RMS(Int)= 0.00522276 Iteration 3 RMS(Cart)= 0.00256491 RMS(Int)= 0.00570273 Iteration 4 RMS(Cart)= 0.00105020 RMS(Int)= 0.00593167 Iteration 5 RMS(Cart)= 0.00043008 RMS(Int)= 0.00603010 Iteration 6 RMS(Cart)= 0.00017614 RMS(Int)= 0.00607115 Iteration 7 RMS(Cart)= 0.00007214 RMS(Int)= 0.00608809 Iteration 8 RMS(Cart)= 0.00002955 RMS(Int)= 0.00609504 Iteration 9 RMS(Cart)= 0.00001210 RMS(Int)= 0.00609790 Iteration 10 RMS(Cart)= 0.00000496 RMS(Int)= 0.00609906 Iteration 11 RMS(Cart)= 0.00000203 RMS(Int)= 0.00609954 Iteration 12 RMS(Cart)= 0.00000083 RMS(Int)= 0.00609974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085587 -0.633654 0.007858 2 6 0 0.193984 0.421721 0.873770 3 8 0 1.489191 0.723924 1.238549 4 6 0 2.198554 -0.318207 1.907335 5 6 0 -0.837292 1.209751 1.374921 6 6 0 -2.150315 0.952080 0.993896 7 6 0 -2.437228 -0.098222 0.127521 8 6 0 -1.401414 -0.889612 -0.361555 9 1 0 0.724781 -1.235828 -0.384864 10 1 0 -1.616696 -1.705335 -1.041888 11 1 0 -3.460386 -0.298689 -0.166122 12 1 0 -2.950991 1.572766 1.378788 13 1 0 -0.595201 2.022473 2.048598 14 1 0 3.192035 0.073879 2.119201 15 1 0 1.701715 -0.584882 2.846186 16 1 0 2.290144 -1.212164 1.282740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393478 0.000000 3 O 2.416101 1.379113 0.000000 4 C 2.987443 2.373615 1.427063 0.000000 5 C 2.414967 1.391284 2.380576 3.440127 0.000000 6 C 2.783869 2.406543 3.654848 4.621760 1.391260 7 C 2.414793 2.783972 4.162580 4.970574 2.413834 8 C 1.390461 2.406432 3.676878 4.293499 2.782248 9 H 1.083300 2.147877 2.657145 2.875449 3.393784 10 H 2.143539 3.387133 4.555022 5.017785 3.866026 11 H 3.395842 3.867141 5.245679 6.026873 3.395707 12 H 3.867594 3.386859 4.522766 5.511166 2.144649 13 H 3.388117 2.136689 2.585942 3.647438 1.083035 14 H 3.962471 3.265027 2.024298 1.088863 4.252015 15 H 3.354540 2.678979 2.083899 1.095174 3.439751 16 H 2.757552 2.689001 2.095690 1.094379 3.956643 6 7 8 9 10 6 C 0.000000 7 C 1.391423 0.000000 8 C 2.406227 1.392265 0.000000 9 H 3.867053 3.399263 2.154325 0.000000 10 H 3.389841 2.150256 1.083791 2.476819 0.000000 11 H 2.150895 1.083174 2.150987 4.294380 2.478873 12 H 1.083732 2.149842 3.390175 4.950755 4.287885 13 H 2.162526 3.403079 3.865107 4.275583 4.948849 14 H 5.529761 5.973693 5.308695 3.751401 6.023452 15 H 4.542177 4.975825 4.473464 3.437705 5.233009 16 H 4.948238 4.992339 4.054054 2.287318 4.572801 11 12 13 14 15 11 H 0.000000 12 H 2.479632 0.000000 13 H 4.301402 2.490106 0.000000 14 H 7.043877 6.366446 4.259713 0.000000 15 H 5.983577 5.334452 3.565146 1.784244 0.000000 16 H 6.000186 5.935870 4.401662 1.779601 1.784404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8895347 1.5597064 1.2454880 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8581354945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.11D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000011 0.014314 0.024700 Rot= 0.999998 0.001128 0.001647 -0.000273 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.872849008 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000850124 0.000517266 -0.000917798 2 6 0.001427264 -0.002996296 0.002213960 3 8 -0.001324668 0.001010717 0.001030592 4 6 0.000458734 -0.000365096 -0.000947394 5 6 0.000231683 0.001338467 -0.001163762 6 6 0.000356596 -0.000017243 -0.000435254 7 6 -0.000152922 -0.000231914 0.000030044 8 6 0.000000368 0.000265247 0.000024158 9 1 -0.000582064 -0.000067503 -0.000278499 10 1 -0.000026729 -0.000012789 0.000049834 11 1 0.000019330 -0.000012484 0.000013891 12 1 0.000045260 -0.000061126 0.000076313 13 1 0.000015777 -0.000098520 0.000049776 14 1 -0.000096074 -0.000012739 -0.000124379 15 1 -0.000021429 0.000208685 -0.000360914 16 1 0.000498998 0.000535326 0.000739434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002996296 RMS 0.000766822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002958987 RMS 0.000675780 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 36 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00403 0.01810 0.01986 0.02155 0.02197 Eigenvalues --- 0.02275 0.02336 0.02488 0.02686 0.02880 Eigenvalues --- 0.09411 0.10068 0.11373 0.12167 0.12422 Eigenvalues --- 0.13038 0.15505 0.15940 0.18314 0.19144 Eigenvalues --- 0.19577 0.20301 0.21430 0.22214 0.24244 Eigenvalues --- 0.30371 0.32636 0.34083 0.34396 0.35383 Eigenvalues --- 0.35529 0.35690 0.35812 0.35890 0.36192 Eigenvalues --- 0.39295 0.42660 0.45157 0.47680 0.48344 Eigenvalues --- 0.503121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.59458755D-04 EMin= 4.03465440D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03380306 RMS(Int)= 0.00071227 Iteration 2 RMS(Cart)= 0.00090764 RMS(Int)= 0.00012195 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00012195 Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000400 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63329 0.00087 0.00000 0.00117 0.00121 2.63450 R2 2.62759 -0.00002 0.00000 0.00024 0.00024 2.62783 R3 2.04714 -0.00030 0.00000 -0.00066 -0.00066 2.04648 R4 2.60615 -0.00007 0.00000 -0.00274 -0.00274 2.60341 R5 2.62915 0.00003 0.00000 0.00136 0.00140 2.63054 R6 2.69676 -0.00017 0.00000 -0.00168 -0.00168 2.69508 R7 2.05765 -0.00012 0.00000 -0.00038 -0.00038 2.05728 R8 2.06958 -0.00035 0.00000 -0.00146 -0.00146 2.06812 R9 2.06808 -0.00081 0.00000 -0.00162 -0.00162 2.06645 R10 2.62910 -0.00013 0.00000 -0.00102 -0.00102 2.62808 R11 2.04664 -0.00004 0.00000 -0.00023 -0.00023 2.04641 R12 2.62941 -0.00024 0.00000 -0.00009 -0.00013 2.62928 R13 2.04796 -0.00004 0.00000 -0.00002 -0.00002 2.04793 R14 2.63100 -0.00040 0.00000 -0.00086 -0.00090 2.63010 R15 2.04690 -0.00002 0.00000 -0.00019 -0.00019 2.04671 R16 2.04807 -0.00002 0.00000 -0.00002 -0.00002 2.04805 A1 2.08790 0.00019 0.00000 0.00049 0.00055 2.08845 A2 2.09000 0.00048 0.00000 0.00543 0.00539 2.09540 A3 2.10513 -0.00067 0.00000 -0.00587 -0.00591 2.09922 A4 2.11618 0.00296 0.00000 0.01361 0.01313 2.12931 A5 2.09913 -0.00074 0.00000 -0.00298 -0.00327 2.09587 A6 2.06775 -0.00224 0.00000 -0.01139 -0.01182 2.05593 A7 2.01615 0.00291 0.00000 0.01438 0.01438 2.03052 A8 1.85643 -0.00027 0.00000 -0.00192 -0.00192 1.85451 A9 1.93271 -0.00041 0.00000 -0.00200 -0.00200 1.93071 A10 1.95051 0.00094 0.00000 0.00546 0.00546 1.95597 A11 1.91219 0.00011 0.00000 0.00123 0.00123 1.91342 A12 1.90586 -0.00038 0.00000 -0.00383 -0.00383 1.90203 A13 1.90533 -0.00001 0.00000 0.00091 0.00091 1.90623 A14 2.08979 0.00029 0.00000 0.00207 0.00213 2.09192 A15 2.07534 -0.00018 0.00000 -0.00205 -0.00209 2.07325 A16 2.11799 -0.00011 0.00000 0.00005 0.00001 2.11800 A17 2.10010 0.00030 0.00000 0.00071 0.00070 2.10080 A18 2.08740 -0.00019 0.00000 -0.00053 -0.00053 2.08687 A19 2.09568 -0.00011 0.00000 -0.00018 -0.00017 2.09551 A20 2.08792 -0.00024 0.00000 -0.00197 -0.00202 2.08590 A21 2.09818 0.00013 0.00000 0.00120 0.00123 2.09941 A22 2.09708 0.00011 0.00000 0.00076 0.00078 2.09786 A23 2.10143 0.00020 0.00000 0.00190 0.00189 2.10332 A24 2.08668 -0.00007 0.00000 -0.00122 -0.00122 2.08546 A25 2.09503 -0.00013 0.00000 -0.00071 -0.00070 2.09433 D1 -3.11613 0.00068 0.00000 0.02945 0.02977 -3.08636 D2 0.00844 -0.00058 0.00000 -0.02410 -0.02408 -0.01564 D3 0.00672 0.00069 0.00000 0.03167 0.03194 0.03866 D4 3.13130 -0.00057 0.00000 -0.02188 -0.02192 3.10938 D5 0.00076 0.00021 0.00000 0.01071 0.01078 0.01154 D6 3.13234 0.00017 0.00000 0.00744 0.00744 3.13978 D7 -3.12193 0.00020 0.00000 0.00835 0.00849 -3.11344 D8 0.00965 0.00015 0.00000 0.00507 0.00515 0.01480 D9 -1.04746 -0.00008 0.00000 0.00000 0.00000 -1.04746 D10 2.11085 0.00115 0.00000 0.05253 0.05261 2.16345 D11 -0.01530 0.00055 0.00000 0.02301 0.02295 0.00765 D12 3.13853 0.00043 0.00000 0.01634 0.01622 -3.12843 D13 3.10975 -0.00062 0.00000 -0.02883 -0.02844 3.08130 D14 -0.01961 -0.00075 0.00000 -0.03549 -0.03517 -0.05478 D15 3.13680 0.00024 0.00000 0.03684 0.03683 -3.10955 D16 -1.07004 0.00000 0.00000 0.03608 0.03608 -1.03396 D17 1.05827 0.00035 0.00000 0.03963 0.03963 1.09790 D18 0.01301 -0.00016 0.00000 -0.00851 -0.00845 0.00456 D19 -3.13226 -0.00021 0.00000 -0.00742 -0.00743 -3.13969 D20 -3.14112 -0.00004 0.00000 -0.00169 -0.00156 3.14050 D21 -0.00322 -0.00008 0.00000 -0.00061 -0.00054 -0.00376 D22 -0.00389 -0.00019 0.00000 -0.00474 -0.00477 -0.00866 D23 3.13908 -0.00002 0.00000 0.00000 -0.00003 3.13905 D24 3.14141 -0.00014 0.00000 -0.00582 -0.00580 3.13561 D25 0.00119 0.00003 0.00000 -0.00109 -0.00105 0.00013 D26 -0.00303 0.00016 0.00000 0.00362 0.00359 0.00057 D27 -3.13456 0.00021 0.00000 0.00692 0.00696 -3.12760 D28 3.13719 -0.00001 0.00000 -0.00111 -0.00115 3.13605 D29 0.00566 0.00004 0.00000 0.00218 0.00222 0.00788 Item Value Threshold Converged? Maximum Force 0.002959 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.155182 0.001800 NO RMS Displacement 0.033699 0.001200 NO Predicted change in Energy=-1.823596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101533 -0.652309 0.021149 2 6 0 0.183389 0.392151 0.899490 3 8 0 1.474288 0.712583 1.258461 4 6 0 2.223763 -0.312830 1.907144 5 6 0 -0.843204 1.201894 1.377147 6 6 0 -2.155130 0.961122 0.983465 7 6 0 -2.448594 -0.088507 0.118580 8 6 0 -1.417393 -0.891668 -0.359583 9 1 0 0.700806 -1.263222 -0.373593 10 1 0 -1.635542 -1.703303 -1.043866 11 1 0 -3.471056 -0.276301 -0.185313 12 1 0 -2.950491 1.595533 1.356793 13 1 0 -0.596646 2.014839 2.048740 14 1 0 3.193383 0.121842 2.143968 15 1 0 1.726992 -0.628280 2.829869 16 1 0 2.372263 -1.183544 1.262482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394116 0.000000 3 O 2.424269 1.377664 0.000000 4 C 3.013175 2.382329 1.426174 0.000000 5 C 2.413892 1.392024 2.371556 3.461440 0.000000 6 C 2.783249 2.408205 3.648297 4.653046 1.390722 7 C 2.415795 2.787147 4.162941 5.008014 2.413795 8 C 1.390589 2.407480 3.681509 4.327947 2.780094 9 H 1.082951 2.151447 2.676879 2.902483 3.394975 10 H 2.142902 3.387635 4.561606 5.053326 3.863842 11 H 3.396719 3.870219 5.245836 6.067180 3.395872 12 H 3.866950 3.387987 4.513085 5.542349 2.143834 13 H 3.386730 2.135964 2.570832 3.659617 1.082916 14 H 3.995264 3.268311 2.021975 1.088663 4.248359 15 H 3.351565 2.674014 2.081128 1.094400 3.473592 16 H 2.818294 2.721350 2.098016 1.093519 4.005332 6 7 8 9 10 6 C 0.000000 7 C 1.391355 0.000000 8 C 2.404343 1.391791 0.000000 9 H 3.865965 3.397192 2.150586 0.000000 10 H 3.388098 2.149396 1.083782 2.470113 0.000000 11 H 2.151492 1.083072 2.150948 4.291142 2.478420 12 H 1.083720 2.149666 3.388584 4.949615 4.286557 13 H 2.161944 3.402836 3.862826 4.277471 4.946523 14 H 5.536944 5.998195 5.343615 3.803874 6.067285 15 H 4.583261 5.007790 4.486550 3.423211 5.241004 16 H 5.017443 5.074276 4.132527 2.340269 4.653159 11 12 13 14 15 11 H 0.000000 12 H 2.480492 0.000000 13 H 4.301458 2.489014 0.000000 14 H 7.070984 6.366992 4.237549 0.000000 15 H 6.019544 5.384621 3.604932 1.784221 0.000000 16 H 6.087986 6.005320 4.434216 1.776313 1.783646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9338785 1.5479772 1.2350468 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5388504380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.12D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.008352 -0.010297 0.009265 Rot= 0.999999 0.000408 0.000626 0.000873 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873027588 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000020821 -0.000579290 0.000665952 2 6 0.000586282 0.000840251 -0.001295283 3 8 -0.000567787 0.000168981 0.001303518 4 6 0.000024636 -0.000391300 -0.000843426 5 6 -0.000142534 -0.000075349 0.000036532 6 6 0.000048571 0.000044646 -0.000030227 7 6 0.000118418 -0.000101112 -0.000044177 8 6 -0.000196618 0.000067825 0.000043510 9 1 0.000028451 -0.000044409 0.000110305 10 1 0.000044576 -0.000014061 -0.000002703 11 1 -0.000021731 0.000000538 0.000012212 12 1 0.000022920 0.000009901 0.000035887 13 1 -0.000000407 0.000048717 -0.000038024 14 1 -0.000030899 0.000054610 0.000075143 15 1 0.000082197 -0.000062093 0.000074406 16 1 -0.000016896 0.000032146 -0.000103625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303518 RMS 0.000370456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001423730 RMS 0.000241406 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 36 out of 43 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=-1.82D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.0624D+00 3.5515D-01 Trust test= 9.79D-01 RLast= 1.18D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.01800 0.01993 0.02158 0.02198 Eigenvalues --- 0.02267 0.02331 0.02503 0.02678 0.02879 Eigenvalues --- 0.09396 0.10071 0.11387 0.12163 0.12426 Eigenvalues --- 0.13055 0.15536 0.15940 0.18391 0.19134 Eigenvalues --- 0.19673 0.20294 0.21455 0.22410 0.24587 Eigenvalues --- 0.30559 0.32648 0.34131 0.34390 0.35382 Eigenvalues --- 0.35529 0.35690 0.35813 0.35888 0.36199 Eigenvalues --- 0.39425 0.42651 0.45219 0.47800 0.48338 Eigenvalues --- 0.505071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.78829940D-06 EMin= 3.90170672D-03 Quartic linear search produced a step of -0.00429. Iteration 1 RMS(Cart)= 0.00654856 RMS(Int)= 0.00004588 Iteration 2 RMS(Cart)= 0.00004763 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 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 2.63450 -0.00004 -0.00001 -0.00002 -0.00002 2.63447 R2 2.62783 0.00005 0.00000 0.00020 0.00020 2.62803 R3 2.04648 0.00001 0.00000 0.00002 0.00002 2.04651 R4 2.60341 -0.00040 0.00001 -0.00076 -0.00074 2.60266 R5 2.63054 0.00003 -0.00001 0.00012 0.00011 2.63066 R6 2.69508 -0.00006 0.00001 0.00021 0.00022 2.69530 R7 2.05728 0.00001 0.00000 0.00002 0.00002 2.05730 R8 2.06812 0.00004 0.00001 0.00004 0.00004 2.06816 R9 2.06645 0.00004 0.00001 0.00010 0.00010 2.06656 R10 2.62808 -0.00008 0.00000 -0.00019 -0.00019 2.62789 R11 2.04641 0.00001 0.00000 0.00007 0.00007 2.04648 R12 2.62928 0.00005 0.00000 0.00018 0.00018 2.62946 R13 2.04793 0.00000 0.00000 -0.00003 -0.00003 2.04790 R14 2.63010 -0.00010 0.00000 -0.00035 -0.00035 2.62975 R15 2.04671 0.00002 0.00000 0.00007 0.00007 2.04678 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A1 2.08845 -0.00001 0.00000 0.00017 0.00017 2.08862 A2 2.09540 -0.00005 -0.00002 -0.00046 -0.00048 2.09491 A3 2.09922 0.00006 0.00003 0.00033 0.00035 2.09957 A4 2.12931 -0.00015 -0.00006 -0.00028 -0.00033 2.12897 A5 2.09587 0.00002 0.00001 -0.00022 -0.00020 2.09566 A6 2.05593 0.00015 0.00005 0.00042 0.00047 2.05640 A7 2.03052 -0.00053 -0.00006 -0.00181 -0.00187 2.02865 A8 1.85451 -0.00006 0.00001 -0.00005 -0.00004 1.85447 A9 1.93071 0.00021 0.00001 0.00089 0.00089 1.93160 A10 1.95597 -0.00016 -0.00002 -0.00084 -0.00086 1.95511 A11 1.91342 -0.00009 -0.00001 -0.00055 -0.00055 1.91287 A12 1.90203 0.00007 0.00002 0.00033 0.00034 1.90238 A13 1.90623 0.00002 0.00000 0.00020 0.00020 1.90643 A14 2.09192 -0.00002 -0.00001 0.00004 0.00003 2.09195 A15 2.07325 0.00002 0.00001 0.00012 0.00013 2.07338 A16 2.11800 0.00000 0.00000 -0.00016 -0.00016 2.11784 A17 2.10080 0.00001 0.00000 0.00010 0.00010 2.10090 A18 2.08687 -0.00005 0.00000 -0.00041 -0.00041 2.08646 A19 2.09551 0.00004 0.00000 0.00031 0.00031 2.09582 A20 2.08590 0.00001 0.00001 -0.00004 -0.00003 2.08586 A21 2.09941 -0.00002 -0.00001 -0.00008 -0.00009 2.09932 A22 2.09786 0.00001 0.00000 0.00013 0.00012 2.09798 A23 2.10332 -0.00001 -0.00001 -0.00006 -0.00007 2.10325 A24 2.08546 -0.00004 0.00001 -0.00031 -0.00031 2.08515 A25 2.09433 0.00005 0.00000 0.00037 0.00037 2.09471 D1 -3.08636 -0.00024 -0.00013 0.00038 0.00025 -3.08611 D2 -0.01564 0.00019 0.00010 -0.00091 -0.00080 -0.01644 D3 0.03866 -0.00021 -0.00014 0.00307 0.00293 0.04159 D4 3.10938 0.00022 0.00009 0.00179 0.00188 3.11126 D5 0.01154 -0.00007 -0.00005 0.00064 0.00059 0.01214 D6 3.13978 -0.00003 -0.00003 0.00078 0.00074 3.14052 D7 -3.11344 -0.00010 -0.00004 -0.00205 -0.00209 -3.11553 D8 0.01480 -0.00007 -0.00002 -0.00192 -0.00194 0.01286 D9 -1.04746 0.00142 0.00000 0.00000 0.00000 -1.04746 D10 2.16345 0.00101 -0.00023 0.00128 0.00106 2.16451 D11 0.00765 -0.00020 -0.00010 0.00059 0.00050 0.00815 D12 -3.12843 -0.00014 -0.00007 0.00158 0.00151 -3.12692 D13 3.08130 0.00020 0.00012 -0.00067 -0.00055 3.08076 D14 -0.05478 0.00026 0.00015 0.00032 0.00047 -0.05431 D15 -3.10955 0.00006 -0.00016 0.01672 0.01656 -3.09299 D16 -1.03396 0.00003 -0.00015 0.01651 0.01636 -1.01761 D17 1.09790 0.00010 -0.00017 0.01682 0.01665 1.11455 D18 0.00456 0.00009 0.00004 -0.00001 0.00003 0.00459 D19 -3.13969 0.00005 0.00003 -0.00045 -0.00041 -3.14011 D20 3.14050 0.00003 0.00001 -0.00102 -0.00101 3.13949 D21 -0.00376 -0.00001 0.00000 -0.00146 -0.00146 -0.00521 D22 -0.00866 0.00003 0.00002 -0.00026 -0.00024 -0.00890 D23 3.13905 -0.00003 0.00000 -0.00043 -0.00043 3.13862 D24 3.13561 0.00007 0.00002 0.00018 0.00020 3.13581 D25 0.00013 0.00001 0.00000 0.00001 0.00001 0.00015 D26 0.00057 -0.00004 -0.00002 -0.00005 -0.00007 0.00050 D27 -3.12760 -0.00007 -0.00003 -0.00019 -0.00022 -3.12782 D28 3.13605 0.00002 0.00000 0.00011 0.00012 3.13617 D29 0.00788 -0.00002 -0.00001 -0.00002 -0.00003 0.00785 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.024193 0.001800 NO RMS Displacement 0.006549 0.001200 NO Predicted change in Energy=-2.914365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101533 -0.652523 0.022242 2 6 0 0.183961 0.392714 0.899453 3 8 0 1.474904 0.713266 1.256642 4 6 0 2.222994 -0.313390 1.905213 5 6 0 -0.842438 1.203322 1.376232 6 6 0 -2.154418 0.962216 0.983290 7 6 0 -2.448452 -0.088665 0.119967 8 6 0 -1.417682 -0.892461 -0.357516 9 1 0 0.700668 -1.265051 -0.370307 10 1 0 -1.635857 -1.705261 -1.040408 11 1 0 -3.471172 -0.276823 -0.182953 12 1 0 -2.949309 1.597280 1.356458 13 1 0 -0.595605 2.017850 2.045863 14 1 0 3.187288 0.124868 2.156771 15 1 0 1.718411 -0.640057 2.819787 16 1 0 2.383533 -1.177285 1.254199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394104 0.000000 3 O 2.423690 1.377269 0.000000 4 C 3.010650 2.380712 1.426291 0.000000 5 C 2.413791 1.392084 2.371609 3.460796 0.000000 6 C 2.783044 2.408190 3.648106 4.651758 1.390622 7 C 2.415681 2.787279 4.162673 5.005997 2.413858 8 C 1.390696 2.407677 3.681157 4.325481 2.780125 9 H 1.082964 2.151154 2.675844 2.898470 3.394766 10 H 2.142809 3.387668 4.560980 5.050219 3.863873 11 H 3.396723 3.870385 5.245606 6.065089 3.395899 12 H 3.866727 3.387804 4.512772 5.541165 2.143479 13 H 3.386744 2.136128 2.571345 3.660459 1.082953 14 H 3.997110 3.266889 2.022055 1.088676 4.243936 15 H 3.337455 2.666240 2.081875 1.094423 3.469848 16 H 2.822879 2.725593 2.097569 1.093575 4.011118 6 7 8 9 10 6 C 0.000000 7 C 1.391450 0.000000 8 C 2.404240 1.391605 0.000000 9 H 3.865806 3.397235 2.150905 0.000000 10 H 3.388169 2.149456 1.083782 2.470256 0.000000 11 H 2.151553 1.083107 2.150885 4.291380 2.478719 12 H 1.083703 2.149925 3.388569 4.949443 4.286828 13 H 2.161786 3.402869 3.862894 4.277340 4.946588 14 H 5.532815 5.996310 5.344375 3.808054 6.069106 15 H 4.575894 4.995579 4.471470 3.406335 5.223684 16 H 5.024327 5.081304 4.138597 2.340675 4.658269 11 12 13 14 15 11 H 0.000000 12 H 2.480804 0.000000 13 H 4.301398 2.488389 0.000000 14 H 7.069000 6.361315 4.231544 0.000000 15 H 6.006677 5.379091 3.608060 1.783901 0.000000 16 H 6.095393 6.012310 4.439693 1.776586 1.783835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9329051 1.5488545 1.2355950 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5738353724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.12D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000265 -0.000674 -0.000195 Rot= 1.000000 0.000304 -0.000173 0.000098 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873031310 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000037694 -0.000711436 0.000829652 2 6 0.000293825 0.000953620 -0.001673703 3 8 -0.000473379 0.000096684 0.001691616 4 6 0.000204012 -0.000366072 -0.000865588 5 6 -0.000044763 -0.000010054 0.000011729 6 6 0.000011706 -0.000006604 -0.000011075 7 6 0.000004092 0.000004851 0.000012564 8 6 -0.000002440 0.000000459 0.000011735 9 1 -0.000013323 -0.000008695 0.000013607 10 1 0.000009677 -0.000006754 -0.000002128 11 1 0.000001852 0.000005765 0.000009154 12 1 -0.000014693 0.000003267 0.000001229 13 1 0.000003611 0.000003286 -0.000016639 14 1 0.000001152 0.000026080 0.000014225 15 1 0.000037100 -0.000002646 0.000010201 16 1 0.000019265 0.000018249 -0.000036580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691616 RMS 0.000433525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465015 RMS 0.000228659 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 36 out of 43 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= -3.72D-06 DEPred=-2.91D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 1.0624D+00 8.7792D-02 Trust test= 1.28D+00 RLast= 2.93D-02 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00280 0.01816 0.01986 0.02161 0.02201 Eigenvalues --- 0.02285 0.02337 0.02515 0.02688 0.02881 Eigenvalues --- 0.09366 0.10059 0.11424 0.12157 0.12423 Eigenvalues --- 0.13062 0.15559 0.15943 0.18488 0.18979 Eigenvalues --- 0.19652 0.20294 0.21435 0.22333 0.24308 Eigenvalues --- 0.30682 0.32644 0.34101 0.34432 0.35373 Eigenvalues --- 0.35530 0.35692 0.35812 0.35884 0.36215 Eigenvalues --- 0.39050 0.42652 0.45207 0.47896 0.48390 Eigenvalues --- 0.507101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.08094655D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38438 -0.38438 Iteration 1 RMS(Cart)= 0.00362842 RMS(Int)= 0.00001455 Iteration 2 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 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 2.63447 0.00000 -0.00001 0.00004 0.00003 2.63451 R2 2.62803 -0.00001 0.00008 -0.00007 0.00001 2.62805 R3 2.04651 -0.00001 0.00001 -0.00004 -0.00003 2.04648 R4 2.60266 -0.00004 -0.00029 0.00015 -0.00013 2.60253 R5 2.63066 0.00002 0.00004 0.00002 0.00007 2.63072 R6 2.69530 -0.00002 0.00008 -0.00006 0.00002 2.69532 R7 2.05730 0.00001 0.00001 0.00006 0.00006 2.05736 R8 2.06816 -0.00001 0.00002 -0.00009 -0.00007 2.06809 R9 2.06656 0.00001 0.00004 0.00003 0.00007 2.06662 R10 2.62789 -0.00001 -0.00007 0.00002 -0.00005 2.62784 R11 2.04648 -0.00001 0.00003 -0.00003 0.00000 2.04648 R12 2.62946 -0.00001 0.00007 -0.00009 -0.00002 2.62944 R13 2.04790 0.00001 -0.00001 0.00005 0.00004 2.04794 R14 2.62975 0.00001 -0.00013 0.00013 -0.00001 2.62974 R15 2.04678 -0.00001 0.00003 -0.00004 -0.00001 2.04676 R16 2.04805 0.00000 0.00000 0.00001 0.00001 2.04806 A1 2.08862 -0.00002 0.00006 -0.00006 0.00001 2.08863 A2 2.09491 0.00002 -0.00019 0.00023 0.00004 2.09496 A3 2.09957 0.00001 0.00014 -0.00018 -0.00004 2.09952 A4 2.12897 -0.00003 -0.00013 0.00002 -0.00011 2.12886 A5 2.09566 0.00002 -0.00008 0.00003 -0.00005 2.09561 A6 2.05640 0.00004 0.00018 -0.00001 0.00017 2.05658 A7 2.02865 -0.00009 -0.00072 0.00022 -0.00050 2.02815 A8 1.85447 -0.00004 -0.00002 -0.00022 -0.00023 1.85423 A9 1.93160 0.00007 0.00034 0.00018 0.00052 1.93213 A10 1.95511 -0.00004 -0.00033 0.00000 -0.00033 1.95478 A11 1.91287 -0.00002 -0.00021 -0.00004 -0.00025 1.91261 A12 1.90238 0.00000 0.00013 -0.00020 -0.00007 1.90231 A13 1.90643 0.00002 0.00008 0.00026 0.00034 1.90677 A14 2.09195 -0.00001 0.00001 0.00003 0.00004 2.09199 A15 2.07338 0.00000 0.00005 -0.00009 -0.00004 2.07334 A16 2.11784 0.00001 -0.00006 0.00007 0.00000 2.11784 A17 2.10090 -0.00001 0.00004 -0.00005 -0.00001 2.10089 A18 2.08646 0.00001 -0.00016 0.00019 0.00003 2.08649 A19 2.09582 0.00000 0.00012 -0.00013 -0.00002 2.09580 A20 2.08586 0.00001 -0.00001 0.00004 0.00002 2.08589 A21 2.09932 -0.00002 -0.00003 -0.00006 -0.00010 2.09923 A22 2.09798 0.00000 0.00005 0.00003 0.00007 2.09806 A23 2.10325 0.00000 -0.00003 0.00002 0.00000 2.10325 A24 2.08515 -0.00001 -0.00012 0.00002 -0.00010 2.08505 A25 2.09471 0.00001 0.00014 -0.00004 0.00010 2.09481 D1 -3.08611 -0.00025 0.00010 -0.00039 -0.00029 -3.08640 D2 -0.01644 0.00021 -0.00031 0.00024 -0.00007 -0.01652 D3 0.04159 -0.00027 0.00113 -0.00086 0.00027 0.04186 D4 3.11126 0.00019 0.00072 -0.00023 0.00049 3.11175 D5 0.01214 -0.00009 0.00023 -0.00020 0.00002 0.01216 D6 3.14052 -0.00006 0.00029 -0.00025 0.00003 3.14056 D7 -3.11553 -0.00007 -0.00080 0.00026 -0.00054 -3.11607 D8 0.01286 -0.00004 -0.00075 0.00021 -0.00053 0.01233 D9 -1.04746 0.00147 0.00000 0.00000 0.00000 -1.04746 D10 2.16451 0.00101 0.00041 -0.00062 -0.00021 2.16430 D11 0.00815 -0.00021 0.00019 -0.00013 0.00006 0.00821 D12 -3.12692 -0.00018 0.00058 -0.00029 0.00029 -3.12663 D13 3.08076 0.00023 -0.00021 0.00048 0.00027 3.08102 D14 -0.05431 0.00027 0.00018 0.00032 0.00050 -0.05381 D15 -3.09299 0.00002 0.00637 0.00294 0.00931 -3.08369 D16 -1.01761 0.00000 0.00629 0.00286 0.00915 -1.00846 D17 1.11455 0.00005 0.00640 0.00332 0.00972 1.12427 D18 0.00459 0.00008 0.00001 -0.00002 -0.00001 0.00458 D19 -3.14011 0.00006 -0.00016 0.00005 -0.00011 -3.14022 D20 3.13949 0.00005 -0.00039 0.00014 -0.00025 3.13924 D21 -0.00521 0.00002 -0.00056 0.00021 -0.00035 -0.00556 D22 -0.00890 0.00004 -0.00009 0.00006 -0.00004 -0.00894 D23 3.13862 -0.00001 -0.00017 0.00012 -0.00005 3.13857 D24 3.13581 0.00007 0.00008 -0.00002 0.00006 3.13588 D25 0.00015 0.00001 0.00001 0.00005 0.00005 0.00020 D26 0.00050 -0.00004 -0.00003 0.00006 0.00003 0.00053 D27 -3.12782 -0.00007 -0.00008 0.00011 0.00002 -3.12780 D28 3.13617 0.00001 0.00005 -0.00001 0.00004 3.13620 D29 0.00785 -0.00001 -0.00001 0.00004 0.00003 0.00788 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.014169 0.001800 NO RMS Displacement 0.003628 0.001200 NO Predicted change in Energy=-4.389453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101699 -0.652856 0.022535 2 6 0 0.184283 0.392955 0.898929 3 8 0 1.475381 0.713270 1.255505 4 6 0 2.222713 -0.313641 1.904572 5 6 0 -0.841890 1.204025 1.375512 6 6 0 -2.154033 0.962786 0.983288 7 6 0 -2.448517 -0.088687 0.120857 8 6 0 -1.418039 -0.892923 -0.356501 9 1 0 0.700176 -1.266075 -0.369557 10 1 0 -1.636486 -1.706208 -1.038734 11 1 0 -3.471408 -0.276906 -0.181425 12 1 0 -2.948746 1.598148 1.356382 13 1 0 -0.594662 2.019147 2.044269 14 1 0 3.183780 0.127038 2.164268 15 1 0 1.713770 -0.646226 2.814540 16 1 0 2.390669 -1.173846 1.250493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394121 0.000000 3 O 2.423570 1.377200 0.000000 4 C 3.009987 2.380292 1.426303 0.000000 5 C 2.413801 1.392119 2.371705 3.460492 0.000000 6 C 2.783059 2.408225 3.648150 4.651230 1.390595 7 C 2.415680 2.787295 4.162635 5.005261 2.413817 8 C 1.390702 2.407701 3.681073 4.324708 2.780109 9 H 1.082949 2.151182 2.675738 2.897743 3.394794 10 H 2.142759 3.387658 4.560824 5.049328 3.863861 11 H 3.396745 3.870395 5.245563 6.064301 3.395817 12 H 3.866761 3.387865 4.512880 5.540708 2.143488 13 H 3.386741 2.136132 2.571486 3.660467 1.082951 14 H 3.998702 3.266309 2.021917 1.088710 4.241232 15 H 3.330354 2.662478 2.082222 1.094385 3.467798 16 H 2.826873 2.728847 2.097376 1.093610 4.014890 6 7 8 9 10 6 C 0.000000 7 C 1.391439 0.000000 8 C 2.404242 1.391600 0.000000 9 H 3.865814 3.397207 2.150871 0.000000 10 H 3.388208 2.149516 1.083786 2.470122 0.000000 11 H 2.151481 1.083100 2.150919 4.291382 2.478875 12 H 1.083722 2.149922 3.388579 4.949472 4.286884 13 H 2.161762 3.402831 3.862875 4.277365 4.946572 14 H 5.530410 5.995401 5.345216 3.811735 6.070830 15 H 4.571903 4.989129 4.463697 3.398538 5.214930 16 H 5.029007 5.086391 4.143381 2.343253 4.662826 11 12 13 14 15 11 H 0.000000 12 H 2.480696 0.000000 13 H 4.301307 2.488401 0.000000 14 H 7.068024 6.358043 4.227422 0.000000 15 H 5.999856 5.376104 3.609209 1.783738 0.000000 16 H 6.100724 6.017019 4.442689 1.776600 1.784046 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9322708 1.5491086 1.2357809 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5817976730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.11D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000180 -0.000585 -0.000217 Rot= 1.000000 0.000186 -0.000100 0.000075 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) = -346.873031742 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000059939 -0.000720083 0.000870451 2 6 0.000227971 0.000945014 -0.001761600 3 8 -0.000519711 0.000110387 0.001811430 4 6 0.000333567 -0.000336158 -0.000909292 5 6 0.000009615 0.000007029 -0.000001578 6 6 -0.000001030 -0.000005785 -0.000001580 7 6 -0.000004196 0.000000885 0.000001637 8 6 0.000004498 -0.000001557 0.000005475 9 1 -0.000000979 0.000000832 0.000001406 10 1 -0.000002427 -0.000004990 0.000003313 11 1 -0.000000201 -0.000002468 0.000001515 12 1 -0.000002972 -0.000000349 -0.000005414 13 1 0.000001823 -0.000001344 -0.000003964 14 1 0.000007507 0.000000619 -0.000003275 15 1 0.000001560 0.000008773 -0.000005632 16 1 0.000004914 -0.000000807 -0.000002891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811430 RMS 0.000455139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486228 RMS 0.000231120 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 36 out of 43 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-07 DEPred=-4.39D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.64D-02 DXMaxT set to 6.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00284 0.01818 0.01991 0.02160 0.02202 Eigenvalues --- 0.02281 0.02335 0.02506 0.02687 0.02880 Eigenvalues --- 0.09334 0.10088 0.11425 0.12162 0.12421 Eigenvalues --- 0.13068 0.15574 0.15943 0.18504 0.19019 Eigenvalues --- 0.19633 0.20299 0.21492 0.22404 0.24231 Eigenvalues --- 0.30736 0.32647 0.34085 0.34458 0.35357 Eigenvalues --- 0.35531 0.35692 0.35812 0.35883 0.36227 Eigenvalues --- 0.39257 0.42655 0.45244 0.47939 0.48380 Eigenvalues --- 0.508601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.19771808D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01854 -0.04071 0.02217 Iteration 1 RMS(Cart)= 0.00007649 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 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 2.63451 -0.00001 0.00000 0.00000 0.00000 2.63451 R2 2.62805 0.00000 0.00000 0.00000 -0.00001 2.62804 R3 2.04648 0.00000 0.00000 0.00000 -0.00001 2.04647 R4 2.60253 0.00001 0.00001 0.00003 0.00004 2.60257 R5 2.63072 -0.00001 0.00000 -0.00002 -0.00002 2.63070 R6 2.69532 0.00001 0.00000 0.00002 0.00001 2.69534 R7 2.05736 0.00000 0.00000 0.00001 0.00001 2.05738 R8 2.06809 -0.00001 0.00000 -0.00002 -0.00002 2.06807 R9 2.06662 0.00000 0.00000 0.00001 0.00001 2.06664 R10 2.62784 0.00001 0.00000 0.00002 0.00002 2.62786 R11 2.04648 0.00000 0.00000 -0.00001 -0.00001 2.04647 R12 2.62944 0.00000 0.00000 -0.00001 -0.00001 2.62943 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.62974 0.00001 0.00001 0.00000 0.00001 2.62975 R15 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R16 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 A1 2.08863 -0.00002 0.00000 -0.00001 -0.00001 2.08861 A2 2.09496 0.00001 0.00001 -0.00002 0.00000 2.09495 A3 2.09952 0.00001 -0.00001 0.00002 0.00002 2.09954 A4 2.12886 -0.00001 0.00001 -0.00005 -0.00004 2.12882 A5 2.09561 0.00003 0.00000 0.00003 0.00003 2.09564 A6 2.05658 0.00000 -0.00001 0.00002 0.00001 2.05659 A7 2.02815 0.00001 0.00003 -0.00002 0.00001 2.02816 A8 1.85423 0.00001 0.00000 0.00003 0.00002 1.85426 A9 1.93213 0.00000 -0.00001 -0.00001 -0.00002 1.93211 A10 1.95478 0.00000 0.00001 -0.00002 0.00000 1.95477 A11 1.91261 0.00000 0.00001 0.00002 0.00003 1.91264 A12 1.90231 -0.00001 -0.00001 -0.00004 -0.00005 1.90226 A13 1.90677 0.00000 0.00000 0.00002 0.00003 1.90679 A14 2.09199 -0.00002 0.00000 -0.00002 -0.00002 2.09196 A15 2.07334 0.00001 0.00000 0.00000 -0.00001 2.07333 A16 2.11784 0.00001 0.00000 0.00003 0.00003 2.11787 A17 2.10089 0.00000 0.00000 0.00001 0.00001 2.10090 A18 2.08649 0.00000 0.00001 0.00002 0.00003 2.08652 A19 2.09580 0.00000 -0.00001 -0.00003 -0.00003 2.09577 A20 2.08589 0.00001 0.00000 0.00000 0.00000 2.08589 A21 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A22 2.09806 0.00000 0.00000 0.00000 0.00000 2.09805 A23 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A24 2.08505 0.00000 0.00001 0.00001 0.00002 2.08507 A25 2.09481 0.00000 -0.00001 -0.00001 -0.00002 2.09479 D1 -3.08640 -0.00025 -0.00001 -0.00001 -0.00002 -3.08643 D2 -0.01652 0.00021 0.00002 -0.00002 0.00000 -0.01652 D3 0.04186 -0.00028 -0.00006 -0.00001 -0.00007 0.04179 D4 3.11175 0.00019 -0.00003 -0.00002 -0.00005 3.11170 D5 0.01216 -0.00009 -0.00001 0.00002 0.00001 0.01217 D6 3.14056 -0.00006 -0.00002 0.00001 -0.00001 3.14055 D7 -3.11607 -0.00006 0.00004 0.00002 0.00006 -3.11601 D8 0.01233 -0.00003 0.00003 0.00001 0.00004 0.01237 D9 -1.04746 0.00149 0.00000 0.00000 0.00000 -1.04746 D10 2.16430 0.00103 -0.00003 0.00001 -0.00002 2.16429 D11 0.00821 -0.00021 -0.00001 0.00002 0.00001 0.00822 D12 -3.12663 -0.00018 -0.00003 -0.00001 -0.00004 -3.12667 D13 3.08102 0.00023 0.00002 0.00000 0.00002 3.08104 D14 -0.05381 0.00026 0.00000 -0.00003 -0.00003 -0.05384 D15 -3.08369 0.00000 -0.00019 0.00001 -0.00019 -3.08387 D16 -1.00846 0.00000 -0.00019 0.00004 -0.00016 -1.00862 D17 1.12427 0.00000 -0.00019 0.00005 -0.00014 1.12413 D18 0.00458 0.00008 0.00000 -0.00001 -0.00001 0.00457 D19 -3.14022 0.00006 0.00001 0.00001 0.00002 -3.14020 D20 3.13924 0.00005 0.00002 0.00002 0.00004 3.13928 D21 -0.00556 0.00003 0.00003 0.00004 0.00007 -0.00549 D22 -0.00894 0.00004 0.00000 0.00001 0.00001 -0.00893 D23 3.13857 -0.00001 0.00001 0.00000 0.00001 3.13859 D24 3.13588 0.00007 0.00000 -0.00001 -0.00002 3.13586 D25 0.00020 0.00001 0.00000 -0.00002 -0.00002 0.00019 D26 0.00053 -0.00004 0.00000 -0.00001 -0.00001 0.00052 D27 -3.12780 -0.00007 0.00001 0.00000 0.00001 -3.12779 D28 3.13620 0.00001 0.00000 -0.00001 -0.00001 3.13619 D29 0.00788 -0.00001 0.00000 0.00000 0.00000 0.00788 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-2.268738D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3772 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4263 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0944 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0936 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3906 -DE/DX = 0.0 ! ! R11 R(5,13) 1.083 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3914 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3916 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6694 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.0323 -DE/DX = 0.0 ! ! A3 A(8,1,9) 120.2938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9748 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0696 -DE/DX = 0.0 ! ! A6 A(3,2,5) 117.8333 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.2044 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.2397 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.7027 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.0005 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5845 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.9944 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.2498 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.862 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.7935 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3433 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.3721 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.547 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0806 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.5125 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.2768 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.2099 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.5073 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.4647 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0236 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.8379 -DE/DX = -0.0003 ! ! D2 D(8,1,2,5) -0.9463 -DE/DX = 0.0002 ! ! D3 D(9,1,2,3) 2.3985 -DE/DX = -0.0003 ! ! D4 D(9,1,2,5) 178.2901 -DE/DX = 0.0002 ! ! D5 D(2,1,8,7) 0.6967 -DE/DX = -0.0001 ! ! D6 D(2,1,8,10) 179.9407 -DE/DX = -0.0001 ! ! D7 D(9,1,8,7) -178.5377 -DE/DX = -0.0001 ! ! D8 D(9,1,8,10) 0.7063 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -60.015 -DE/DX = 0.0015 ! ! D10 D(5,2,3,4) 124.0055 -DE/DX = 0.001 ! ! D11 D(1,2,5,6) 0.4704 -DE/DX = -0.0002 ! ! D12 D(1,2,5,13) -179.1425 -DE/DX = -0.0002 ! ! D13 D(3,2,5,6) 176.5296 -DE/DX = 0.0002 ! ! D14 D(3,2,5,13) -3.0832 -DE/DX = 0.0003 ! ! D15 D(2,3,4,14) -176.6822 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -57.7805 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 64.4157 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.2626 -DE/DX = 0.0001 ! ! D19 D(2,5,6,12) -179.9211 -DE/DX = 0.0001 ! ! D20 D(13,5,6,7) 179.8653 -DE/DX = 0.0001 ! ! D21 D(13,5,6,12) -0.3184 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.5123 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.827 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.6724 -DE/DX = 0.0001 ! ! D25 D(12,6,7,11) 0.0117 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.0302 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.2095 -DE/DX = -0.0001 ! ! D28 D(11,7,8,1) 179.6912 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.4514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03685529 RMS(Int)= 0.01146751 Iteration 2 RMS(Cart)= 0.00110524 RMS(Int)= 0.01143766 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.01143766 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01143766 Iteration 1 RMS(Cart)= 0.01498935 RMS(Int)= 0.00468335 Iteration 2 RMS(Cart)= 0.00612448 RMS(Int)= 0.00521809 Iteration 3 RMS(Cart)= 0.00250481 RMS(Int)= 0.00569728 Iteration 4 RMS(Cart)= 0.00102495 RMS(Int)= 0.00592570 Iteration 5 RMS(Cart)= 0.00041950 RMS(Int)= 0.00602386 Iteration 6 RMS(Cart)= 0.00017171 RMS(Int)= 0.00606477 Iteration 7 RMS(Cart)= 0.00007029 RMS(Int)= 0.00608164 Iteration 8 RMS(Cart)= 0.00002877 RMS(Int)= 0.00608856 Iteration 9 RMS(Cart)= 0.00001178 RMS(Int)= 0.00609140 Iteration 10 RMS(Cart)= 0.00000482 RMS(Int)= 0.00609256 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00609304 Iteration 12 RMS(Cart)= 0.00000081 RMS(Int)= 0.00609323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093488 -0.651137 0.076625 2 6 0 0.175185 0.422261 0.924394 3 8 0 1.456386 0.735121 1.321272 4 6 0 2.225231 -0.335113 1.867840 5 6 0 -0.861447 1.234929 1.374279 6 6 0 -2.165700 0.982917 0.962853 7 6 0 -2.442109 -0.086527 0.116297 8 6 0 -1.402203 -0.901390 -0.321732 9 1 0 0.715744 -1.276069 -0.280411 10 1 0 -1.607522 -1.732789 -0.986015 11 1 0 -3.459079 -0.283761 -0.199930 12 1 0 -2.968787 1.622328 1.310291 13 1 0 -0.628254 2.060795 2.034859 14 1 0 3.174120 0.099513 2.178019 15 1 0 1.720057 -0.770889 2.735845 16 1 0 2.417161 -1.120187 1.130447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393945 0.000000 3 O 2.423420 1.377268 0.000000 4 C 2.946995 2.380419 1.426626 0.000000 5 C 2.414728 1.391917 2.371702 3.498031 0.000000 6 C 2.783810 2.407397 3.648202 4.672953 1.390632 7 C 2.415860 2.786057 4.162371 4.991369 2.413972 8 C 1.390701 2.406872 3.680918 4.274713 2.780778 9 H 1.082992 2.151298 2.675597 2.789074 3.395680 10 H 2.142772 3.387027 4.560886 4.978753 3.864579 11 H 3.396859 3.869166 5.245376 6.048942 3.395916 12 H 3.867547 3.387275 4.513248 5.578554 2.143607 13 H 3.387511 2.136221 2.571447 3.729698 1.082958 14 H 3.956841 3.266397 2.022034 1.088807 4.268603 15 H 3.220984 2.663004 2.082932 1.094776 3.541375 16 H 2.762953 2.729114 2.098016 1.094041 4.044169 6 7 8 9 10 6 C 0.000000 7 C 1.391679 0.000000 8 C 2.404932 1.391860 0.000000 9 H 3.866710 3.397708 2.151230 0.000000 10 H 3.388910 2.149839 1.083814 2.470634 0.000000 11 H 2.151596 1.083110 2.151056 4.291888 2.479088 12 H 1.083747 2.150162 3.389223 4.950435 4.287526 13 H 2.162119 3.403225 3.863555 4.278021 4.947315 14 H 5.547135 5.985594 5.309735 3.738946 6.019347 15 H 4.617191 4.965281 4.371992 3.218952 5.084316 16 H 5.045171 5.070450 4.091972 2.215770 4.588329 11 12 13 14 15 11 H 0.000000 12 H 2.480792 0.000000 13 H 4.301720 2.489045 0.000000 14 H 7.056973 6.388053 4.280790 0.000000 15 H 5.973234 5.453893 3.744914 1.784116 0.000000 16 H 6.082739 6.046666 4.495682 1.777094 1.784732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9308477 1.5593753 1.2349288 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8003530424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000121 0.010623 0.025839 Rot= 0.999998 0.001036 0.001813 -0.000018 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873327930 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000670683 0.000114473 -0.000417005 2 6 0.001801368 -0.002356788 0.001342785 3 8 -0.001662160 0.000491764 0.001714481 4 6 0.000613336 -0.000090996 -0.001294283 5 6 0.000028319 0.001331728 -0.001191615 6 6 0.000531711 -0.000011422 -0.000259062 7 6 -0.000114687 -0.000366995 -0.000087481 8 6 -0.000242109 0.000420871 0.000007658 9 1 -0.000683778 -0.000062178 -0.000178382 10 1 -0.000021310 -0.000020487 0.000061282 11 1 0.000020987 -0.000012629 0.000014003 12 1 0.000047058 -0.000054701 0.000075452 13 1 -0.000013213 -0.000057293 0.000042065 14 1 -0.000131191 0.000030508 -0.000122397 15 1 -0.000012714 0.000152613 -0.000343617 16 1 0.000509066 0.000491535 0.000636114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356788 RMS 0.000718553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003267862 RMS 0.000731345 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 37 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00284 0.01818 0.01991 0.02160 0.02202 Eigenvalues --- 0.02281 0.02334 0.02507 0.02687 0.02881 Eigenvalues --- 0.09334 0.10089 0.11422 0.12163 0.12420 Eigenvalues --- 0.13065 0.15574 0.15944 0.18503 0.19024 Eigenvalues --- 0.19637 0.20306 0.21491 0.22407 0.24248 Eigenvalues --- 0.30739 0.32645 0.34085 0.34459 0.35357 Eigenvalues --- 0.35531 0.35692 0.35812 0.35884 0.36227 Eigenvalues --- 0.39253 0.42660 0.45239 0.47938 0.48381 Eigenvalues --- 0.508531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.45906379D-04 EMin= 2.84043333D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05060178 RMS(Int)= 0.00226306 Iteration 2 RMS(Cart)= 0.00249237 RMS(Int)= 0.00012422 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00012415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012415 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000451 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63417 0.00081 0.00000 0.00093 0.00097 2.63514 R2 2.62804 0.00015 0.00000 0.00102 0.00102 2.62906 R3 2.04656 -0.00042 0.00000 -0.00101 -0.00101 2.04555 R4 2.60266 -0.00023 0.00000 -0.00424 -0.00424 2.59842 R5 2.63034 0.00020 0.00000 0.00217 0.00221 2.63255 R6 2.69593 -0.00033 0.00000 -0.00197 -0.00197 2.69396 R7 2.05755 -0.00014 0.00000 -0.00021 -0.00021 2.05733 R8 2.06883 -0.00033 0.00000 -0.00173 -0.00173 2.06710 R9 2.06744 -0.00069 0.00000 -0.00072 -0.00072 2.06672 R10 2.62791 -0.00030 0.00000 -0.00180 -0.00180 2.62612 R11 2.04649 -0.00002 0.00000 -0.00010 -0.00010 2.04639 R12 2.62989 -0.00018 0.00000 0.00042 0.00039 2.63028 R13 2.04798 -0.00004 0.00000 -0.00001 -0.00001 2.04797 R14 2.63023 -0.00054 0.00000 -0.00174 -0.00178 2.62845 R15 2.04678 -0.00002 0.00000 -0.00014 -0.00014 2.04664 R16 2.04811 -0.00002 0.00000 0.00002 0.00002 2.04814 A1 2.08766 0.00016 0.00000 0.00056 0.00062 2.08828 A2 2.09535 0.00051 0.00000 0.00516 0.00512 2.10048 A3 2.10006 -0.00067 0.00000 -0.00562 -0.00567 2.09439 A4 2.12878 0.00314 0.00000 0.01356 0.01307 2.14185 A5 2.09742 -0.00080 0.00000 -0.00346 -0.00376 2.09366 A6 2.05674 -0.00236 0.00000 -0.01120 -0.01163 2.04510 A7 2.02787 0.00327 0.00000 0.01335 0.01335 2.04122 A8 1.85392 -0.00034 0.00000 -0.00243 -0.00243 1.85149 A9 1.93231 -0.00021 0.00000 0.00092 0.00092 1.93323 A10 1.95481 0.00075 0.00000 0.00268 0.00268 1.95749 A11 1.91258 0.00013 0.00000 0.00079 0.00079 1.91337 A12 1.90241 -0.00039 0.00000 -0.00429 -0.00429 1.89812 A13 1.90679 0.00004 0.00000 0.00208 0.00207 1.90886 A14 2.09101 0.00034 0.00000 0.00225 0.00231 2.09332 A15 2.07376 -0.00017 0.00000 -0.00200 -0.00203 2.07173 A16 2.11837 -0.00017 0.00000 -0.00021 -0.00024 2.11813 A17 2.10077 0.00032 0.00000 0.00095 0.00094 2.10171 A18 2.08660 -0.00021 0.00000 -0.00078 -0.00078 2.08582 A19 2.09581 -0.00012 0.00000 -0.00016 -0.00015 2.09565 A20 2.08626 -0.00027 0.00000 -0.00221 -0.00226 2.08399 A21 2.09905 0.00014 0.00000 0.00102 0.00104 2.10008 A22 2.09788 0.00013 0.00000 0.00119 0.00122 2.09910 A23 2.10318 0.00025 0.00000 0.00209 0.00208 2.10526 A24 2.08504 -0.00010 0.00000 -0.00184 -0.00184 2.08320 A25 2.09492 -0.00015 0.00000 -0.00027 -0.00026 2.09465 D1 -3.11172 0.00056 0.00000 0.03026 0.03057 -3.08115 D2 0.00513 -0.00042 0.00000 -0.02402 -0.02400 -0.01888 D3 0.01378 0.00057 0.00000 0.03753 0.03780 0.05158 D4 3.13063 -0.00040 0.00000 -0.01675 -0.01678 3.11386 D5 0.00344 0.00014 0.00000 0.01058 0.01066 0.01410 D6 3.13479 0.00014 0.00000 0.00842 0.00843 -3.13997 D7 -3.12202 0.00011 0.00000 0.00319 0.00335 -3.11867 D8 0.00933 0.00011 0.00000 0.00103 0.00112 0.01045 D9 -0.89787 0.00089 0.00000 0.00000 0.00000 -0.89787 D10 2.26792 0.00183 0.00000 0.05297 0.05305 2.32097 D11 -0.01332 0.00042 0.00000 0.02357 0.02351 0.01019 D12 3.13807 0.00031 0.00000 0.01820 0.01806 -3.12705 D13 3.10453 -0.00044 0.00000 -0.02816 -0.02776 3.07677 D14 -0.02726 -0.00055 0.00000 -0.03354 -0.03320 -0.06047 D15 -3.08386 0.00032 0.00000 0.09644 0.09644 -2.98742 D16 -1.00876 0.00016 0.00000 0.09645 0.09645 -0.91232 D17 1.12415 0.00058 0.00000 0.10166 0.10167 1.22581 D18 0.01302 -0.00013 0.00000 -0.00961 -0.00956 0.00347 D19 -3.13439 -0.00017 0.00000 -0.00786 -0.00787 3.14092 D20 -3.13862 -0.00002 0.00000 -0.00411 -0.00398 3.14059 D21 -0.00285 -0.00006 0.00000 -0.00236 -0.00229 -0.00515 D22 -0.00451 -0.00014 0.00000 -0.00373 -0.00377 -0.00828 D23 3.13725 -0.00002 0.00000 0.00021 0.00018 3.13743 D24 -3.14025 -0.00010 0.00000 -0.00549 -0.00546 3.13747 D25 0.00151 0.00003 0.00000 -0.00154 -0.00151 0.00000 D26 -0.00375 0.00014 0.00000 0.00323 0.00321 -0.00054 D27 -3.13504 0.00014 0.00000 0.00541 0.00547 -3.12958 D28 3.13767 0.00001 0.00000 -0.00070 -0.00074 3.13693 D29 0.00638 0.00001 0.00000 0.00148 0.00151 0.00790 Item Value Threshold Converged? Maximum Force 0.003268 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.233762 0.001800 NO RMS Displacement 0.050767 0.001200 NO Predicted change in Energy=-2.318948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112297 -0.674020 0.092933 2 6 0 0.165632 0.391814 0.948071 3 8 0 1.443640 0.721667 1.333539 4 6 0 2.250191 -0.328009 1.862632 5 6 0 -0.863189 1.229724 1.372478 6 6 0 -2.166901 0.994723 0.952570 7 6 0 -2.454237 -0.076896 0.112088 8 6 0 -1.422365 -0.906919 -0.313299 9 1 0 0.685981 -1.313581 -0.261224 10 1 0 -1.633251 -1.737565 -0.976800 11 1 0 -3.471403 -0.260926 -0.211141 12 1 0 -2.961995 1.650580 1.287491 13 1 0 -0.622338 2.059340 2.025481 14 1 0 3.148023 0.148710 2.252363 15 1 0 1.728943 -0.847220 2.672112 16 1 0 2.540862 -1.051421 1.095639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394456 0.000000 3 O 2.430635 1.375025 0.000000 4 C 2.972021 2.387458 1.425582 0.000000 5 C 2.413570 1.393086 2.362435 3.515668 0.000000 6 C 2.782998 2.409197 3.640839 4.699845 1.389681 7 C 2.416942 2.789672 4.162102 5.025844 2.413975 8 C 1.391239 2.408214 3.684882 4.307839 2.778446 9 H 1.082456 2.154420 2.694355 2.815825 3.396661 10 H 2.142139 3.387530 4.566481 5.013017 3.862241 11 H 3.398044 3.872707 5.244919 6.086187 3.395978 12 H 3.866719 3.388473 4.502735 5.604684 2.142272 13 H 3.386169 2.135966 2.556642 3.738633 1.082905 14 H 3.996212 3.264190 2.019267 1.088694 4.246482 15 H 3.173693 2.636563 2.081965 1.093863 3.566776 16 H 2.861312 2.783240 2.098651 1.093660 4.107047 6 7 8 9 10 6 C 0.000000 7 C 1.391883 0.000000 8 C 2.402706 1.390917 0.000000 9 H 3.865294 3.395544 2.147838 0.000000 10 H 3.387130 2.148841 1.083826 2.463869 0.000000 11 H 2.152348 1.083037 2.150883 4.288873 2.479012 12 H 1.083741 2.150247 3.387298 4.948989 4.286269 13 H 2.161070 3.403003 3.861168 4.279872 4.944908 14 H 5.536571 6.001417 5.346534 3.810258 6.070100 15 H 4.639740 4.964486 4.341311 3.147971 5.040994 16 H 5.135194 5.183444 4.208701 2.313091 4.710522 11 12 13 14 15 11 H 0.000000 12 H 2.481783 0.000000 13 H 4.301543 2.487108 0.000000 14 H 7.074847 6.365447 4.232919 0.000000 15 H 5.974988 5.491911 3.794041 1.783775 0.000000 16 H 6.203216 6.133438 4.532911 1.773970 1.784986 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737179 1.5487017 1.2257128 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5315934384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.10D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.010156 -0.015166 0.007976 Rot= 0.999998 0.001559 -0.000073 0.001298 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.873531043 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000069753 -0.001144445 0.001499380 2 6 0.000649497 0.001783960 -0.002934954 3 8 -0.001085544 -0.000180840 0.002882444 4 6 0.000595475 -0.000319614 -0.001495295 5 6 -0.000112843 -0.000003406 0.000011039 6 6 0.000024731 0.000045702 0.000038956 7 6 0.000042043 -0.000057279 -0.000013115 8 6 -0.000098924 -0.000005789 0.000000953 9 1 0.000200025 -0.000038707 0.000086325 10 1 0.000013760 -0.000005214 0.000009407 11 1 0.000009696 -0.000003802 -0.000005614 12 1 0.000011573 0.000006883 0.000014045 13 1 -0.000021022 0.000017758 -0.000015831 14 1 0.000015425 -0.000033008 0.000079034 15 1 0.000028576 -0.000069323 0.000011865 16 1 -0.000202715 0.000007123 -0.000168639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934954 RMS 0.000765930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002635698 RMS 0.000436126 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 37 out of 43 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= -2.03D-04 DEPred=-2.32D-04 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.0624D+00 5.9129D-01 Trust test= 8.76D-01 RLast= 1.97D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.01812 0.01993 0.02155 0.02203 Eigenvalues --- 0.02271 0.02320 0.02493 0.02684 0.02876 Eigenvalues --- 0.09349 0.10093 0.11431 0.12170 0.12421 Eigenvalues --- 0.13129 0.15584 0.15943 0.18601 0.19013 Eigenvalues --- 0.19883 0.20403 0.21494 0.22526 0.24808 Eigenvalues --- 0.30970 0.32655 0.34117 0.34458 0.35358 Eigenvalues --- 0.35532 0.35692 0.35820 0.35906 0.36247 Eigenvalues --- 0.39348 0.42663 0.45332 0.48058 0.48409 Eigenvalues --- 0.511091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46491042D-06 EMin= 2.98884749D-03 Quartic linear search produced a step of -0.07144. Iteration 1 RMS(Cart)= 0.00355734 RMS(Int)= 0.00001197 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000883 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 -0.00014 -0.00007 0.00005 -0.00002 2.63512 R2 2.62906 0.00003 -0.00007 0.00006 -0.00001 2.62905 R3 2.04555 0.00014 0.00007 0.00023 0.00030 2.04584 R4 2.59842 -0.00039 0.00030 -0.00071 -0.00041 2.59801 R5 2.63255 0.00004 -0.00016 0.00016 0.00000 2.63255 R6 2.69396 -0.00002 0.00014 0.00022 0.00036 2.69432 R7 2.05733 0.00002 0.00002 0.00001 0.00002 2.05736 R8 2.06710 0.00003 0.00012 -0.00004 0.00009 2.06719 R9 2.06672 0.00006 0.00005 0.00000 0.00006 2.06677 R10 2.62612 -0.00005 0.00013 -0.00011 0.00002 2.62613 R11 2.04639 0.00000 0.00001 -0.00003 -0.00002 2.04638 R12 2.63028 0.00011 -0.00003 0.00012 0.00009 2.63037 R13 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R14 2.62845 0.00001 0.00013 -0.00015 -0.00002 2.62843 R15 2.04664 -0.00001 0.00001 -0.00002 -0.00001 2.04663 R16 2.04814 -0.00001 0.00000 -0.00001 -0.00001 2.04813 A1 2.08828 -0.00005 -0.00004 0.00004 -0.00001 2.08827 A2 2.10048 -0.00013 -0.00037 -0.00080 -0.00116 2.09932 A3 2.09439 0.00019 0.00040 0.00077 0.00118 2.09557 A4 2.14185 -0.00056 -0.00093 -0.00104 -0.00194 2.13991 A5 2.09366 0.00018 0.00027 0.00006 0.00035 2.09401 A6 2.04510 0.00044 0.00083 0.00075 0.00161 2.04671 A7 2.04122 -0.00071 -0.00095 -0.00129 -0.00224 2.03898 A8 1.85149 0.00019 0.00017 0.00093 0.00110 1.85259 A9 1.93323 0.00012 -0.00007 0.00025 0.00018 1.93341 A10 1.95749 -0.00039 -0.00019 -0.00167 -0.00186 1.95563 A11 1.91337 -0.00004 -0.00006 0.00011 0.00005 1.91342 A12 1.89812 0.00015 0.00031 0.00075 0.00106 1.89918 A13 1.90886 -0.00001 -0.00015 -0.00029 -0.00044 1.90843 A14 2.09332 -0.00011 -0.00017 -0.00020 -0.00037 2.09295 A15 2.07173 0.00008 0.00015 0.00029 0.00044 2.07217 A16 2.11813 0.00003 0.00002 -0.00009 -0.00007 2.11806 A17 2.10171 -0.00002 -0.00007 0.00012 0.00005 2.10176 A18 2.08582 -0.00001 0.00006 -0.00022 -0.00016 2.08565 A19 2.09565 0.00003 0.00001 0.00010 0.00011 2.09576 A20 2.08399 0.00005 0.00016 0.00007 0.00024 2.08423 A21 2.10008 -0.00002 -0.00007 -0.00001 -0.00009 2.09999 A22 2.09910 -0.00003 -0.00009 -0.00006 -0.00015 2.09895 A23 2.10526 -0.00005 -0.00015 -0.00012 -0.00027 2.10500 A24 2.08320 0.00001 0.00013 0.00001 0.00014 2.08334 A25 2.09465 0.00004 0.00002 0.00011 0.00013 2.09478 D1 -3.08115 -0.00048 -0.00218 0.00149 -0.00072 -3.08187 D2 -0.01888 0.00037 0.00171 -0.00191 -0.00020 -0.01907 D3 0.05158 -0.00048 -0.00270 0.00316 0.00043 0.05202 D4 3.11386 0.00037 0.00120 -0.00024 0.00095 3.11481 D5 0.01410 -0.00015 -0.00076 0.00082 0.00005 0.01415 D6 -3.13997 -0.00009 -0.00060 0.00075 0.00015 -3.13983 D7 -3.11867 -0.00014 -0.00024 -0.00083 -0.00108 -3.11975 D8 0.01045 -0.00008 -0.00008 -0.00090 -0.00099 0.00946 D9 -0.89787 0.00264 0.00000 0.00000 0.00000 -0.89787 D10 2.32097 0.00182 -0.00379 0.00334 -0.00046 2.32051 D11 0.01019 -0.00037 -0.00168 0.00196 0.00028 0.01047 D12 -3.12705 -0.00031 -0.00129 0.00144 0.00016 -3.12689 D13 3.07677 0.00039 0.00198 -0.00134 0.00062 3.07739 D14 -0.06047 0.00045 0.00237 -0.00185 0.00050 -0.05997 D15 -2.98742 -0.00004 -0.00689 0.00263 -0.00426 -2.99168 D16 -0.91232 0.00009 -0.00689 0.00344 -0.00345 -0.91576 D17 1.22581 -0.00012 -0.00726 0.00206 -0.00520 1.22061 D18 0.00347 0.00014 0.00068 -0.00091 -0.00023 0.00324 D19 3.14092 0.00010 0.00056 -0.00089 -0.00033 3.14059 D20 3.14059 0.00008 0.00028 -0.00038 -0.00011 3.14048 D21 -0.00515 0.00004 0.00016 -0.00036 -0.00021 -0.00535 D22 -0.00828 0.00008 0.00027 -0.00018 0.00009 -0.00819 D23 3.13743 -0.00002 -0.00001 0.00013 0.00012 3.13754 D24 3.13747 0.00012 0.00039 -0.00020 0.00019 3.13766 D25 0.00000 0.00002 0.00011 0.00011 0.00022 0.00021 D26 -0.00054 -0.00008 -0.00023 0.00023 0.00000 -0.00055 D27 -3.12958 -0.00014 -0.00039 0.00030 -0.00010 -3.12968 D28 3.13693 0.00002 0.00005 -0.00008 -0.00003 3.13690 D29 0.00790 -0.00004 -0.00011 -0.00001 -0.00012 0.00778 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.017860 0.001800 NO RMS Displacement 0.003559 0.001200 NO Predicted change in Energy=-2.908515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110423 -0.672094 0.093526 2 6 0 0.166013 0.394227 0.948522 3 8 0 1.444241 0.723267 1.333186 4 6 0 2.248108 -0.329040 1.861647 5 6 0 -0.863595 1.231237 1.372789 6 6 0 -2.166975 0.994363 0.952871 7 6 0 -2.452885 -0.077822 0.112543 8 6 0 -1.420145 -0.906780 -0.312776 9 1 0 0.689541 -1.310707 -0.259016 10 1 0 -1.630045 -1.737846 -0.976058 11 1 0 -3.469809 -0.263123 -0.210693 12 1 0 -2.962880 1.649226 1.287810 13 1 0 -0.623969 2.061372 2.025567 14 1 0 3.149646 0.143469 2.247973 15 1 0 1.727060 -0.845236 2.673243 16 1 0 2.531411 -1.054513 1.093802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394444 0.000000 3 O 2.429150 1.374809 0.000000 4 C 2.967593 2.385798 1.425771 0.000000 5 C 2.413805 1.393084 2.363411 3.515131 0.000000 6 C 2.782977 2.408945 3.641293 4.697896 1.389691 7 C 2.416744 2.789322 4.161647 5.022132 2.414063 8 C 1.391234 2.408192 3.683877 4.303253 2.778848 9 H 1.082614 2.153840 2.691046 2.808917 3.396542 10 H 2.142216 3.387561 4.565186 5.007732 3.862640 11 H 3.397835 3.872350 5.244466 6.082230 3.396010 12 H 3.866698 3.388231 4.503573 5.603322 2.142179 13 H 3.386495 2.136228 2.558790 3.740289 1.082896 14 H 3.991846 3.263973 2.020250 1.088707 4.249152 15 H 3.171949 2.635867 2.082292 1.093909 3.565727 16 H 2.850629 2.777600 2.097557 1.093690 4.102262 6 7 8 9 10 6 C 0.000000 7 C 1.391932 0.000000 8 C 2.402907 1.390906 0.000000 9 H 3.865449 3.396013 2.148679 0.000000 10 H 3.387333 2.148907 1.083823 2.465172 0.000000 11 H 2.152331 1.083030 2.150776 4.289517 2.478977 12 H 1.083741 2.150358 3.387487 4.949146 4.286468 13 H 2.161031 3.403049 3.861563 4.279666 4.945301 14 H 5.537849 5.999782 5.342607 3.801544 6.064583 15 H 4.637598 4.961658 4.338778 3.145036 5.038284 16 H 5.127630 5.173007 4.197033 2.299617 4.697764 11 12 13 14 15 11 H 0.000000 12 H 2.481848 0.000000 13 H 4.301505 2.486897 0.000000 14 H 7.073016 6.368060 4.238866 0.000000 15 H 5.971884 5.489745 3.794099 1.783856 0.000000 16 H 6.192145 6.126588 4.531373 1.774678 1.784772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9704427 1.5501981 1.2266496 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5800004846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.10D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000754 0.001233 0.000172 Rot= 1.000000 -0.000051 0.000010 -0.000100 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) = -346.873534063 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000165375 -0.001170934 0.001527674 2 6 0.000570076 0.001679926 -0.003114685 3 8 -0.000965767 -0.000103992 0.003212934 4 6 0.000573887 -0.000357073 -0.001643197 5 6 -0.000018450 -0.000030330 0.000003937 6 6 0.000022073 0.000014093 0.000007726 7 6 -0.000010971 -0.000010243 0.000000909 8 6 0.000004122 -0.000020515 -0.000009428 9 1 0.000002232 -0.000008348 0.000006476 10 1 0.000001264 -0.000003863 0.000007699 11 1 -0.000000790 -0.000002940 0.000000996 12 1 0.000000394 -0.000000176 -0.000004630 13 1 -0.000000300 0.000014764 -0.000005772 14 1 -0.000019248 0.000007180 0.000005252 15 1 0.000019474 -0.000011057 0.000010260 16 1 -0.000012620 0.000003508 -0.000006151 ------------------------------------------------------------------- Cartesian Forces: Max 0.003212934 RMS 0.000803748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002542339 RMS 0.000395397 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 37 out of 43 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-06 DEPred=-2.91D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.13D-03 DXNew= 1.0624D+00 2.7390D-02 Trust test= 1.04D+00 RLast= 9.13D-03 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00299 0.01812 0.01990 0.02155 0.02201 Eigenvalues --- 0.02272 0.02326 0.02487 0.02684 0.02877 Eigenvalues --- 0.09345 0.10099 0.11422 0.12171 0.12416 Eigenvalues --- 0.13172 0.15586 0.15942 0.18668 0.18858 Eigenvalues --- 0.20032 0.20386 0.21452 0.22246 0.24812 Eigenvalues --- 0.30974 0.32660 0.34102 0.34458 0.35354 Eigenvalues --- 0.35533 0.35690 0.35830 0.35919 0.36245 Eigenvalues --- 0.39053 0.42692 0.45089 0.47891 0.48456 Eigenvalues --- 0.506041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.63592258D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02758 -0.02758 Iteration 1 RMS(Cart)= 0.00050843 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63512 -0.00001 0.00000 0.00002 0.00002 2.63513 R2 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R3 2.04584 0.00000 0.00001 0.00000 0.00001 2.04586 R4 2.59801 -0.00005 -0.00001 -0.00011 -0.00012 2.59789 R5 2.63255 -0.00002 0.00000 0.00000 0.00000 2.63255 R6 2.69432 -0.00001 0.00001 -0.00004 -0.00003 2.69429 R7 2.05736 -0.00001 0.00000 -0.00003 -0.00003 2.05733 R8 2.06719 0.00001 0.00000 0.00001 0.00001 2.06720 R9 2.06677 0.00000 0.00000 0.00001 0.00001 2.06679 R10 2.62613 -0.00002 0.00000 -0.00004 -0.00004 2.62610 R11 2.04638 0.00001 0.00000 0.00003 0.00003 2.04640 R12 2.63037 0.00003 0.00000 0.00003 0.00004 2.63041 R13 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R14 2.62843 0.00002 0.00000 0.00001 0.00001 2.62844 R15 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R16 2.04813 0.00000 0.00000 -0.00001 -0.00001 2.04812 A1 2.08827 -0.00002 0.00000 0.00006 0.00006 2.08834 A2 2.09932 0.00001 -0.00003 -0.00001 -0.00005 2.09927 A3 2.09557 0.00001 0.00003 -0.00005 -0.00002 2.09555 A4 2.13991 -0.00001 -0.00005 0.00003 -0.00002 2.13989 A5 2.09401 0.00005 0.00001 -0.00006 -0.00005 2.09397 A6 2.04671 0.00001 0.00004 0.00004 0.00008 2.04680 A7 2.03898 -0.00003 -0.00006 -0.00007 -0.00013 2.03885 A8 1.85259 -0.00001 0.00003 -0.00007 -0.00004 1.85255 A9 1.93341 0.00004 0.00000 0.00023 0.00023 1.93364 A10 1.95563 -0.00002 -0.00005 -0.00008 -0.00013 1.95549 A11 1.91342 -0.00002 0.00000 -0.00012 -0.00012 1.91330 A12 1.89918 0.00002 0.00003 0.00008 0.00011 1.89929 A13 1.90843 -0.00001 -0.00001 -0.00004 -0.00005 1.90837 A14 2.09295 -0.00003 -0.00001 0.00002 0.00001 2.09295 A15 2.07217 0.00002 0.00001 0.00001 0.00002 2.07219 A16 2.11806 0.00001 0.00000 -0.00003 -0.00003 2.11803 A17 2.10176 0.00000 0.00000 0.00003 0.00003 2.10179 A18 2.08565 0.00000 0.00000 -0.00001 -0.00001 2.08564 A19 2.09576 0.00000 0.00000 -0.00002 -0.00002 2.09575 A20 2.08423 0.00001 0.00001 -0.00002 -0.00001 2.08422 A21 2.09999 0.00000 0.00000 0.00000 -0.00001 2.09999 A22 2.09895 0.00000 0.00000 0.00003 0.00002 2.09897 A23 2.10500 -0.00001 -0.00001 -0.00003 -0.00004 2.10495 A24 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A25 2.09478 0.00001 0.00000 0.00003 0.00004 2.09482 D1 -3.08187 -0.00044 -0.00002 -0.00011 -0.00013 -3.08199 D2 -0.01907 0.00037 -0.00001 0.00010 0.00010 -0.01897 D3 0.05202 -0.00048 0.00001 0.00001 0.00002 0.05204 D4 3.11481 0.00033 0.00003 0.00022 0.00024 3.11506 D5 0.01415 -0.00015 0.00000 0.00000 0.00000 0.01415 D6 -3.13983 -0.00010 0.00000 0.00001 0.00002 -3.13981 D7 -3.11975 -0.00011 -0.00003 -0.00011 -0.00014 -3.11989 D8 0.00946 -0.00006 -0.00003 -0.00010 -0.00013 0.00933 D9 -0.89787 0.00254 0.00000 0.00000 0.00000 -0.89787 D10 2.32051 0.00175 -0.00001 -0.00020 -0.00022 2.32030 D11 0.01047 -0.00037 0.00001 -0.00019 -0.00018 0.01028 D12 -3.12689 -0.00031 0.00000 0.00008 0.00009 -3.12680 D13 3.07739 0.00039 0.00002 0.00001 0.00003 3.07742 D14 -0.05997 0.00045 0.00001 0.00029 0.00030 -0.05967 D15 -2.99168 0.00000 -0.00012 0.00145 0.00133 -2.99035 D16 -0.91576 0.00000 -0.00010 0.00138 0.00129 -0.91447 D17 1.22061 0.00000 -0.00014 0.00144 0.00129 1.22191 D18 0.00324 0.00015 -0.00001 0.00017 0.00016 0.00340 D19 3.14059 0.00010 -0.00001 0.00017 0.00016 3.14075 D20 3.14048 0.00009 0.00000 -0.00011 -0.00011 3.14037 D21 -0.00535 0.00004 -0.00001 -0.00011 -0.00012 -0.00547 D22 -0.00819 0.00007 0.00000 -0.00006 -0.00006 -0.00826 D23 3.13754 -0.00002 0.00000 0.00000 0.00000 3.13754 D24 3.13766 0.00012 0.00001 -0.00006 -0.00006 3.13760 D25 0.00021 0.00002 0.00001 0.00000 0.00000 0.00022 D26 -0.00055 -0.00007 0.00000 -0.00002 -0.00002 -0.00057 D27 -3.12968 -0.00012 0.00000 -0.00003 -0.00004 -3.12971 D28 3.13690 0.00002 0.00000 -0.00009 -0.00009 3.13682 D29 0.00778 -0.00003 0.00000 -0.00010 -0.00010 0.00768 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001960 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-2.749100D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110403 -0.672058 0.093559 2 6 0 0.166123 0.394374 0.948399 3 8 0 1.444332 0.723341 1.332957 4 6 0 2.247974 -0.329067 1.861517 5 6 0 -0.863503 1.231322 1.372743 6 6 0 -2.166878 0.994406 0.952900 7 6 0 -2.452865 -0.077887 0.112705 8 6 0 -1.420144 -0.906876 -0.312613 9 1 0 0.689546 -1.310765 -0.258865 10 1 0 -1.630050 -1.738046 -0.975755 11 1 0 -3.469813 -0.263189 -0.210458 12 1 0 -2.962757 1.649323 1.287790 13 1 0 -0.623867 2.061619 2.025333 14 1 0 3.148972 0.143477 2.249010 15 1 0 1.726493 -0.846069 2.672330 16 1 0 2.532132 -1.053907 1.093381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394452 0.000000 3 O 2.429084 1.374744 0.000000 4 C 2.967365 2.385635 1.425755 0.000000 5 C 2.413779 1.393083 2.363415 3.514968 0.000000 6 C 2.782923 2.408932 3.641258 4.697668 1.389670 7 C 2.416720 2.789358 4.161626 5.021884 2.414083 8 C 1.391236 2.408246 3.683848 4.302998 2.778878 9 H 1.082621 2.153825 2.690946 2.808638 3.396515 10 H 2.142216 3.387599 4.565130 5.007435 3.862666 11 H 3.397828 3.872386 5.244445 6.081982 3.396019 12 H 3.866643 3.388211 4.503545 5.603116 2.142151 13 H 3.386501 2.136253 2.558871 3.740279 1.082909 14 H 3.991815 3.263728 2.020195 1.088690 4.248671 15 H 3.170888 2.635411 2.082447 1.093916 3.565468 16 H 2.851043 2.777866 2.097455 1.093696 4.102518 6 7 8 9 10 6 C 0.000000 7 C 1.391951 0.000000 8 C 2.402917 1.390910 0.000000 9 H 3.865404 3.395998 2.148676 0.000000 10 H 3.387358 2.148930 1.083819 2.465162 0.000000 11 H 2.152345 1.083030 2.150793 4.289525 2.479035 12 H 1.083740 2.150365 3.387492 4.949100 4.286493 13 H 2.161004 3.403067 3.861608 4.279673 4.945341 14 H 5.537349 5.999448 5.342469 3.801715 6.064510 15 H 4.637039 4.960728 4.337616 3.143741 5.036917 16 H 5.127965 5.173446 4.197491 2.299929 4.698205 11 12 13 14 15 11 H 0.000000 12 H 2.481846 0.000000 13 H 4.301501 2.486838 0.000000 14 H 7.072671 6.367475 4.238350 0.000000 15 H 5.970914 5.489354 3.794397 1.783773 0.000000 16 H 6.192623 6.126913 4.531597 1.774739 1.784750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9702508 1.5502996 1.2267211 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5842287263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.10D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000007 -0.000048 -0.000044 Rot= 1.000000 0.000025 -0.000019 0.000004 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) = -346.873534091 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000155541 -0.001181358 0.001528702 2 6 0.000518259 0.001655527 -0.003126174 3 8 -0.000958408 -0.000097595 0.003244705 4 6 0.000599567 -0.000369717 -0.001648912 5 6 -0.000000877 -0.000000844 -0.000006540 6 6 0.000000782 -0.000000391 -0.000001332 7 6 -0.000003730 0.000000079 0.000002398 8 6 0.000003836 -0.000007359 0.000000903 9 1 0.000000316 -0.000003738 0.000002107 10 1 -0.000000624 -0.000004947 0.000006235 11 1 -0.000000352 -0.000004399 0.000002462 12 1 -0.000001500 -0.000001486 -0.000002798 13 1 -0.000000591 0.000003711 -0.000005312 14 1 -0.000000149 0.000005051 -0.000000217 15 1 0.000001178 0.000004913 0.000001919 16 1 -0.000002167 0.000002553 0.000001855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244705 RMS 0.000806364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002542468 RMS 0.000395262 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 37 out of 43 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= -2.74D-08 DEPred=-2.75D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 2.38D-03 DXMaxT set to 6.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00299 0.01808 0.01986 0.02160 0.02193 Eigenvalues --- 0.02296 0.02366 0.02525 0.02682 0.02884 Eigenvalues --- 0.09286 0.10027 0.11411 0.12169 0.12441 Eigenvalues --- 0.13183 0.15595 0.15944 0.18334 0.18771 Eigenvalues --- 0.19758 0.20358 0.21478 0.22558 0.24721 Eigenvalues --- 0.31044 0.32655 0.34146 0.34421 0.35328 Eigenvalues --- 0.35529 0.35684 0.35828 0.35918 0.36222 Eigenvalues --- 0.39379 0.42659 0.44972 0.47900 0.48532 Eigenvalues --- 0.505001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.46093502D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99411 0.00663 -0.00073 Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 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 2.63513 -0.00001 0.00000 0.00000 0.00000 2.63513 R2 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R3 2.04586 0.00000 0.00000 0.00000 0.00000 2.04586 R4 2.59789 0.00000 0.00000 -0.00001 -0.00001 2.59788 R5 2.63255 -0.00001 0.00000 0.00000 0.00000 2.63254 R6 2.69429 0.00000 0.00000 0.00000 0.00000 2.69429 R7 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R8 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 R9 2.06679 0.00000 0.00000 0.00000 0.00000 2.06678 R10 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R11 2.04640 0.00000 0.00000 0.00000 0.00000 2.04640 R12 2.63041 0.00001 0.00000 0.00000 0.00000 2.63040 R13 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R14 2.62844 0.00001 0.00000 0.00001 0.00001 2.62845 R15 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R16 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 A1 2.08834 -0.00003 0.00000 0.00001 0.00001 2.08834 A2 2.09927 0.00001 0.00000 0.00000 0.00000 2.09927 A3 2.09555 0.00001 0.00000 -0.00001 -0.00001 2.09555 A4 2.13989 0.00000 0.00000 0.00000 0.00000 2.13988 A5 2.09397 0.00005 0.00000 -0.00001 -0.00001 2.09396 A6 2.04680 0.00000 0.00000 0.00001 0.00001 2.04680 A7 2.03885 0.00001 0.00000 0.00002 0.00002 2.03887 A8 1.85255 0.00000 0.00000 0.00001 0.00001 1.85256 A9 1.93364 0.00000 0.00000 0.00000 0.00000 1.93364 A10 1.95549 0.00000 0.00000 -0.00001 -0.00001 1.95548 A11 1.91330 0.00000 0.00000 -0.00001 -0.00001 1.91329 A12 1.89929 0.00000 0.00000 0.00002 0.00003 1.89932 A13 1.90837 0.00000 0.00000 -0.00001 -0.00001 1.90837 A14 2.09295 -0.00003 0.00000 0.00001 0.00001 2.09296 A15 2.07219 0.00001 0.00000 0.00000 0.00000 2.07219 A16 2.11803 0.00001 0.00000 -0.00001 -0.00001 2.11802 A17 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A18 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A19 2.09575 0.00000 0.00000 -0.00001 -0.00001 2.09574 A20 2.08422 0.00001 0.00000 0.00000 0.00000 2.08421 A21 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A22 2.09897 0.00000 0.00000 0.00000 0.00000 2.09898 A23 2.10495 0.00000 0.00000 0.00000 0.00000 2.10495 A24 2.08334 0.00000 0.00000 0.00000 0.00000 2.08335 A25 2.09482 0.00000 0.00000 0.00000 0.00000 2.09482 D1 -3.08199 -0.00043 0.00000 0.00004 0.00004 -3.08195 D2 -0.01897 0.00037 0.00000 -0.00003 -0.00003 -0.01900 D3 0.05204 -0.00048 0.00000 0.00005 0.00005 0.05209 D4 3.11506 0.00032 0.00000 -0.00001 -0.00001 3.11504 D5 0.01415 -0.00015 0.00000 0.00001 0.00001 0.01417 D6 -3.13981 -0.00010 0.00000 0.00002 0.00002 -3.13979 D7 -3.11989 -0.00010 0.00000 0.00000 0.00000 -3.11989 D8 0.00933 -0.00005 0.00000 0.00000 0.00000 0.00934 D9 -0.89787 0.00254 0.00000 0.00000 0.00000 -0.89787 D10 2.32030 0.00176 0.00000 0.00007 0.00007 2.32036 D11 0.01028 -0.00036 0.00000 0.00003 0.00003 0.01032 D12 -3.12680 -0.00031 0.00000 0.00003 0.00003 -3.12677 D13 3.07742 0.00039 0.00000 -0.00003 -0.00003 3.07738 D14 -0.05967 0.00045 0.00000 -0.00003 -0.00003 -0.05970 D15 -2.99035 0.00000 -0.00001 0.00005 0.00004 -2.99032 D16 -0.91447 0.00000 -0.00001 0.00004 0.00003 -0.91444 D17 1.22191 0.00000 -0.00001 0.00002 0.00001 1.22192 D18 0.00340 0.00014 0.00000 -0.00002 -0.00002 0.00338 D19 3.14075 0.00010 0.00000 -0.00002 -0.00002 3.14073 D20 3.14037 0.00009 0.00000 -0.00002 -0.00002 3.14034 D21 -0.00547 0.00004 0.00000 -0.00003 -0.00003 -0.00549 D22 -0.00826 0.00008 0.00000 0.00001 0.00001 -0.00825 D23 3.13754 -0.00002 0.00000 0.00000 0.00000 3.13755 D24 3.13760 0.00012 0.00000 0.00001 0.00001 3.13761 D25 0.00022 0.00002 0.00000 0.00000 0.00000 0.00022 D26 -0.00057 -0.00007 0.00000 0.00000 0.00000 -0.00057 D27 -3.12971 -0.00012 0.00000 -0.00001 -0.00001 -3.12972 D28 3.13682 0.00003 0.00000 0.00000 0.00000 3.13682 D29 0.00768 -0.00003 0.00000 0.00000 0.00000 0.00767 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-3.825247D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3945 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3912 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3747 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3931 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4258 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0939 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0937 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.392 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.083 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6528 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.2794 -DE/DX = 0.0 ! ! A3 A(8,1,9) 120.0664 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.6065 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.9756 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 117.2727 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.8175 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1435 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.7895 -DE/DX = 0.0 ! ! A10 A(3,4,16) 112.0414 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.6242 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.8213 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.3418 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.9174 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.728 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3541 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.4238 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.4981 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0776 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.4168 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.3204 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.2623 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.605 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.3668 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0244 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.5852 -DE/DX = -0.0004 ! ! D2 D(8,1,2,5) -1.0871 -DE/DX = 0.0004 ! ! D3 D(9,1,2,3) 2.9814 -DE/DX = -0.0005 ! ! D4 D(9,1,2,5) 178.4795 -DE/DX = 0.0003 ! ! D5 D(2,1,8,7) 0.8109 -DE/DX = -0.0001 ! ! D6 D(2,1,8,10) -179.8977 -DE/DX = -0.0001 ! ! D7 D(9,1,8,7) -178.7566 -DE/DX = -0.0001 ! ! D8 D(9,1,8,10) 0.5347 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -51.444 -DE/DX = 0.0025 ! ! D10 D(5,2,3,4) 132.9433 -DE/DX = 0.0018 ! ! D11 D(1,2,5,6) 0.5893 -DE/DX = -0.0004 ! ! D12 D(1,2,5,13) -179.1524 -DE/DX = -0.0003 ! ! D13 D(3,2,5,6) 176.3231 -DE/DX = 0.0004 ! ! D14 D(3,2,5,13) -3.4186 -DE/DX = 0.0004 ! ! D15 D(2,3,4,14) -171.3347 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -52.3956 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 70.0102 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.1949 -DE/DX = 0.0001 ! ! D19 D(2,5,6,12) 179.9519 -DE/DX = 0.0001 ! ! D20 D(13,5,6,7) 179.9297 -DE/DX = 0.0001 ! ! D21 D(13,5,6,12) -0.3133 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.473 -DE/DX = 0.0001 ! ! D23 D(5,6,7,11) 179.768 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.7714 -DE/DX = 0.0001 ! ! D25 D(12,6,7,11) 0.0124 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.0326 -DE/DX = -0.0001 ! ! D27 D(6,7,8,10) -179.3193 -DE/DX = -0.0001 ! ! D28 D(11,7,8,1) 179.7264 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.4398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03606373 RMS(Int)= 0.01146507 Iteration 2 RMS(Cart)= 0.00115318 RMS(Int)= 0.01143459 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.01143459 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01143459 Iteration 1 RMS(Cart)= 0.01464793 RMS(Int)= 0.00467979 Iteration 2 RMS(Cart)= 0.00598053 RMS(Int)= 0.00521407 Iteration 3 RMS(Cart)= 0.00244452 RMS(Int)= 0.00569256 Iteration 4 RMS(Cart)= 0.00099976 RMS(Int)= 0.00592052 Iteration 5 RMS(Cart)= 0.00040898 RMS(Int)= 0.00601843 Iteration 6 RMS(Cart)= 0.00016733 RMS(Int)= 0.00605922 Iteration 7 RMS(Cart)= 0.00006846 RMS(Int)= 0.00607602 Iteration 8 RMS(Cart)= 0.00002801 RMS(Int)= 0.00608292 Iteration 9 RMS(Cart)= 0.00001146 RMS(Int)= 0.00608575 Iteration 10 RMS(Cart)= 0.00000469 RMS(Int)= 0.00608690 Iteration 11 RMS(Cart)= 0.00000192 RMS(Int)= 0.00608738 Iteration 12 RMS(Cart)= 0.00000079 RMS(Int)= 0.00608757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105120 -0.673726 0.147434 2 6 0 0.156790 0.417277 0.975087 3 8 0 1.424250 0.736003 1.401706 4 6 0 2.250957 -0.345776 1.825915 5 6 0 -0.880796 1.257089 1.372815 6 6 0 -2.175963 1.013067 0.932070 7 6 0 -2.446229 -0.074523 0.106008 8 6 0 -1.406943 -0.915012 -0.279865 9 1 0 0.699808 -1.324724 -0.169527 10 1 0 -1.605804 -1.762022 -0.926187 11 1 0 -3.457071 -0.265931 -0.232427 12 1 0 -2.978199 1.672853 1.241327 13 1 0 -0.653495 2.096183 2.018547 14 1 0 3.137706 0.106332 2.267239 15 1 0 1.737990 -0.956209 2.575433 16 1 0 2.557413 -0.980879 0.989359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394236 0.000000 3 O 2.428890 1.374789 0.000000 4 C 2.911349 2.385727 1.426059 0.000000 5 C 2.414804 1.392860 2.363388 3.547161 0.000000 6 C 2.783758 2.408018 3.641271 4.716252 1.389698 7 C 2.416930 2.787988 4.161297 5.009513 2.414244 8 C 1.391239 2.407314 3.683637 4.258940 2.779605 9 H 1.082669 2.153968 2.690759 2.710386 3.397483 10 H 2.142219 3.386875 4.565133 4.945141 3.863429 11 H 3.397964 3.871028 5.244192 6.068338 3.396113 12 H 3.867508 3.387553 4.503884 5.635662 2.142253 13 H 3.387355 2.136375 2.558829 3.799488 1.082919 14 H 3.951960 3.263772 2.020289 1.088804 4.274646 15 H 3.061377 2.635861 2.083183 1.094322 3.633596 16 H 2.809318 2.778135 2.098040 1.094120 4.120294 6 7 8 9 10 6 C 0.000000 7 C 1.392219 0.000000 8 C 2.403677 1.391199 0.000000 9 H 3.866373 3.396538 2.149055 0.000000 10 H 3.388114 2.149277 1.083838 2.465686 0.000000 11 H 2.152470 1.083040 2.150949 4.290062 2.479270 12 H 1.083763 2.150643 3.388203 4.950123 4.287185 13 H 2.161361 3.403479 3.862341 4.280386 4.946119 14 H 5.553370 5.990323 5.308928 3.732171 6.015780 15 H 4.679499 4.937927 4.247943 2.957774 4.908323 16 H 5.136531 5.161223 4.163098 2.216290 4.648857 11 12 13 14 15 11 H 0.000000 12 H 2.481966 0.000000 13 H 4.301919 2.487475 0.000000 14 H 7.062435 6.396154 4.288888 0.000000 15 H 5.945521 5.561857 3.917451 1.784148 0.000000 16 H 6.178829 6.144004 4.564808 1.775316 1.785411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9712560 1.5600716 1.2254697 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7941881111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.08D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000240 0.006883 0.026493 Rot= 0.999998 0.000934 0.001948 0.000220 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874119952 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000483060 -0.000450024 0.000316978 2 6 0.002238149 -0.001400110 0.000074061 3 8 -0.002011435 -0.000238830 0.002777094 4 6 0.000750778 0.000289019 -0.001762886 5 6 -0.000155683 0.001283522 -0.001191785 6 6 0.000631862 -0.000002008 -0.000076556 7 6 -0.000038675 -0.000471996 -0.000145002 8 6 -0.000469734 0.000511696 -0.000029356 9 1 -0.000613682 -0.000037034 -0.000088674 10 1 -0.000019594 -0.000018476 0.000065464 11 1 0.000021152 -0.000007320 0.000006897 12 1 0.000046244 -0.000049464 0.000069928 13 1 -0.000031365 -0.000018225 0.000022269 14 1 -0.000166528 0.000057389 -0.000112492 15 1 -0.000000796 0.000169457 -0.000311731 16 1 0.000302368 0.000382405 0.000385790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777094 RMS 0.000767383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002768412 RMS 0.000716114 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 38 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00299 0.01807 0.01986 0.02161 0.02193 Eigenvalues --- 0.02297 0.02365 0.02526 0.02682 0.02884 Eigenvalues --- 0.09286 0.10028 0.11407 0.12169 0.12441 Eigenvalues --- 0.13180 0.15595 0.15944 0.18332 0.18776 Eigenvalues --- 0.19760 0.20366 0.21479 0.22563 0.24736 Eigenvalues --- 0.31046 0.32653 0.34146 0.34421 0.35327 Eigenvalues --- 0.35529 0.35684 0.35828 0.35919 0.36222 Eigenvalues --- 0.39374 0.42665 0.44967 0.47899 0.48534 Eigenvalues --- 0.504951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63159789D-04 EMin= 2.98702005D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04444688 RMS(Int)= 0.00176556 Iteration 2 RMS(Cart)= 0.00194609 RMS(Int)= 0.00009760 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00009757 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009757 Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000342 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63472 0.00068 0.00000 0.00074 0.00077 2.63550 R2 2.62906 0.00030 0.00000 0.00143 0.00143 2.63049 R3 2.04595 -0.00041 0.00000 -0.00079 -0.00079 2.04516 R4 2.59797 -0.00059 0.00000 -0.00537 -0.00537 2.59260 R5 2.63212 0.00034 0.00000 0.00260 0.00263 2.63475 R6 2.69486 -0.00069 0.00000 -0.00264 -0.00264 2.69222 R7 2.05754 -0.00016 0.00000 -0.00036 -0.00036 2.05718 R8 2.06797 -0.00031 0.00000 -0.00150 -0.00150 2.06647 R9 2.06759 -0.00043 0.00000 0.00002 0.00002 2.06760 R10 2.62615 -0.00042 0.00000 -0.00227 -0.00227 2.62388 R11 2.04642 0.00000 0.00000 -0.00001 -0.00001 2.04641 R12 2.63091 -0.00009 0.00000 0.00086 0.00082 2.63174 R13 2.04801 -0.00004 0.00000 -0.00003 -0.00003 2.04799 R14 2.62898 -0.00061 0.00000 -0.00210 -0.00213 2.62685 R15 2.04665 -0.00002 0.00000 -0.00014 -0.00014 2.04651 R16 2.04816 -0.00002 0.00000 0.00000 0.00000 2.04815 A1 2.08727 0.00008 0.00000 0.00042 0.00047 2.08774 A2 2.09976 0.00044 0.00000 0.00345 0.00341 2.10318 A3 2.09611 -0.00052 0.00000 -0.00380 -0.00384 2.09227 A4 2.13982 0.00277 0.00000 0.01068 0.01027 2.15010 A5 2.09599 -0.00070 0.00000 -0.00301 -0.00325 2.09273 A6 2.04697 -0.00208 0.00000 -0.00896 -0.00932 2.03765 A7 2.03857 0.00276 0.00000 0.00983 0.00983 2.04840 A8 1.85222 -0.00029 0.00000 -0.00120 -0.00120 1.85102 A9 1.93387 -0.00010 0.00000 0.00211 0.00211 1.93597 A10 1.95548 0.00032 0.00000 -0.00115 -0.00115 1.95432 A11 1.91322 0.00016 0.00000 0.00082 0.00082 1.91404 A12 1.89951 -0.00021 0.00000 -0.00229 -0.00230 1.89722 A13 1.90835 0.00011 0.00000 0.00159 0.00159 1.90993 A14 2.09189 0.00029 0.00000 0.00178 0.00183 2.09371 A15 2.07270 -0.00012 0.00000 -0.00133 -0.00136 2.07134 A16 2.11857 -0.00017 0.00000 -0.00041 -0.00044 2.11813 A17 2.10165 0.00032 0.00000 0.00104 0.00102 2.10268 A18 2.08573 -0.00020 0.00000 -0.00090 -0.00090 2.08483 A19 2.09578 -0.00011 0.00000 -0.00012 -0.00012 2.09566 A20 2.08462 -0.00023 0.00000 -0.00186 -0.00190 2.08271 A21 2.09978 0.00012 0.00000 0.00075 0.00077 2.10056 A22 2.09879 0.00011 0.00000 0.00111 0.00113 2.09992 A23 2.10489 0.00025 0.00000 0.00177 0.00176 2.10665 A24 2.08332 -0.00011 0.00000 -0.00176 -0.00176 2.08156 A25 2.09494 -0.00014 0.00000 -0.00002 -0.00001 2.09493 D1 -3.10753 0.00032 0.00000 0.02771 0.02794 -3.07959 D2 0.00265 -0.00021 0.00000 -0.02226 -0.02224 -0.01959 D3 0.02387 0.00034 0.00000 0.03664 0.03684 0.06071 D4 3.13404 -0.00019 0.00000 -0.01332 -0.01334 3.12071 D5 0.00540 0.00004 0.00000 0.00928 0.00934 0.01474 D6 3.13764 0.00008 0.00000 0.00794 0.00794 -3.13761 D7 -3.12601 0.00002 0.00000 0.00033 0.00045 -3.12557 D8 0.00622 0.00006 0.00000 -0.00102 -0.00095 0.00527 D9 -0.74828 0.00210 0.00000 0.00000 0.00000 -0.74828 D10 2.42390 0.00260 0.00000 0.04856 0.04862 2.47252 D11 -0.01119 0.00023 0.00000 0.02262 0.02257 0.01138 D12 3.13805 0.00015 0.00000 0.01776 0.01766 -3.12748 D13 3.10062 -0.00018 0.00000 -0.02440 -0.02410 3.07652 D14 -0.03333 -0.00027 0.00000 -0.02926 -0.02902 -0.06235 D15 -2.99029 0.00026 0.00000 0.08778 0.08778 -2.90251 D16 -0.91458 0.00022 0.00000 0.08919 0.08919 -0.82540 D17 1.22192 0.00052 0.00000 0.09193 0.09193 1.31386 D18 0.01179 -0.00008 0.00000 -0.00993 -0.00990 0.00189 D19 -3.13664 -0.00012 0.00000 -0.00747 -0.00748 3.13907 D20 -3.13765 0.00000 0.00000 -0.00494 -0.00485 3.14068 D21 -0.00290 -0.00004 0.00000 -0.00248 -0.00243 -0.00533 D22 -0.00379 -0.00008 0.00000 -0.00299 -0.00302 -0.00681 D23 3.13623 -0.00001 0.00000 0.00108 0.00106 3.13729 D24 -3.13851 -0.00004 0.00000 -0.00547 -0.00545 3.13923 D25 0.00151 0.00003 0.00000 -0.00140 -0.00137 0.00014 D26 -0.00484 0.00010 0.00000 0.00331 0.00329 -0.00155 D27 -3.13701 0.00006 0.00000 0.00467 0.00471 -3.13231 D28 3.13832 0.00003 0.00000 -0.00076 -0.00079 3.13753 D29 0.00615 -0.00001 0.00000 0.00060 0.00063 0.00678 Item Value Threshold Converged? Maximum Force 0.002769 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.183838 0.001800 NO RMS Displacement 0.044566 0.001200 NO Predicted change in Energy=-1.877333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120738 -0.693838 0.163738 2 6 0 0.148613 0.391178 0.997538 3 8 0 1.413452 0.724492 1.411447 4 6 0 2.270366 -0.338130 1.819116 5 6 0 -0.881483 1.253340 1.371054 6 6 0 -2.175462 1.022579 0.923520 7 6 0 -2.455310 -0.067756 0.103554 8 6 0 -1.423577 -0.920848 -0.270685 9 1 0 0.674910 -1.358018 -0.147838 10 1 0 -1.627056 -1.767904 -0.915505 11 1 0 -3.465993 -0.248135 -0.241119 12 1 0 -2.970295 1.696639 1.220828 13 1 0 -0.647634 2.097059 2.008353 14 1 0 3.107991 0.130690 2.332605 15 1 0 1.752814 -1.016779 2.502767 16 1 0 2.654696 -0.904569 0.965561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394644 0.000000 3 O 2.433552 1.371946 0.000000 4 C 2.929878 2.389292 1.424662 0.000000 5 C 2.414093 1.394251 2.355427 3.559169 0.000000 6 C 2.783028 2.409454 3.634175 4.734871 1.388495 7 C 2.417815 2.791101 4.159995 5.034706 2.414287 8 C 1.391993 2.408647 3.685843 4.283928 2.777816 9 H 1.082252 2.156052 2.704377 2.730303 3.398320 10 H 2.141816 3.387383 4.568526 4.971147 3.861625 11 H 3.399013 3.874063 5.242705 6.095776 3.396059 12 H 3.866756 3.388462 4.494290 5.653562 2.140612 13 H 3.386640 2.136770 2.547216 3.805349 1.082912 14 H 3.975993 3.257019 2.018067 1.088613 4.254506 15 H 3.014224 2.611803 2.082827 1.093528 3.657011 16 H 2.896612 2.821424 2.096029 1.094129 4.162397 6 7 8 9 10 6 C 0.000000 7 C 1.392656 0.000000 8 C 2.401742 1.390070 0.000000 9 H 3.865187 3.395034 2.147058 0.000000 10 H 3.386674 2.148253 1.083836 2.460969 0.000000 11 H 2.153269 1.082966 2.150554 4.288079 2.479150 12 H 1.083748 2.150954 3.386471 4.948909 4.286172 13 H 2.160007 3.403289 3.860552 4.282036 4.944305 14 H 5.540384 5.996529 5.330849 3.780043 6.047772 15 H 4.699399 4.936109 4.217902 2.881671 4.865418 16 H 5.200585 5.249331 4.261558 2.316209 4.755750 11 12 13 14 15 11 H 0.000000 12 H 2.482972 0.000000 13 H 4.301535 2.485013 0.000000 14 H 7.069995 6.374465 4.251642 0.000000 15 H 5.946063 5.595870 3.962648 1.783856 0.000000 16 H 6.272943 6.202578 4.582855 1.773710 1.785773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0050709 1.5526689 1.2190551 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6463928352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.008472 -0.013632 0.007493 Rot= 0.999998 0.001455 -0.000154 0.001028 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874277586 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000240443 -0.001519404 0.002143773 2 6 0.000827066 0.002520210 -0.004268551 3 8 -0.001479036 -0.000696845 0.004266956 4 6 0.000951658 -0.000141196 -0.002170990 5 6 -0.000062034 -0.000015311 -0.000002732 6 6 -0.000032455 -0.000004901 0.000006233 7 6 0.000003654 0.000012378 0.000005264 8 6 -0.000023863 -0.000031460 0.000023282 9 1 0.000190845 -0.000014769 -0.000027912 10 1 -0.000002096 -0.000004128 0.000001880 11 1 0.000004544 -0.000009214 -0.000002088 12 1 -0.000010338 -0.000008055 0.000000786 13 1 -0.000004272 0.000003776 -0.000022636 14 1 0.000089674 -0.000071260 0.000098770 15 1 0.000000542 -0.000010146 0.000009855 16 1 -0.000213446 -0.000009674 -0.000061888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004268551 RMS 0.001107318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003371193 RMS 0.000535816 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 38 out of 43 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= -1.58D-04 DEPred=-1.88D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.0624D+00 5.3966D-01 Trust test= 8.40D-01 RLast= 1.80D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.01818 0.01987 0.02162 0.02196 Eigenvalues --- 0.02300 0.02345 0.02503 0.02683 0.02882 Eigenvalues --- 0.09311 0.10027 0.11413 0.12180 0.12440 Eigenvalues --- 0.13210 0.15593 0.15944 0.18301 0.18763 Eigenvalues --- 0.19733 0.20627 0.21462 0.22568 0.25210 Eigenvalues --- 0.31206 0.32637 0.34138 0.34421 0.35328 Eigenvalues --- 0.35530 0.35685 0.35829 0.35945 0.36285 Eigenvalues --- 0.39388 0.42665 0.45014 0.47965 0.48571 Eigenvalues --- 0.505631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.12443853D-06 EMin= 3.32796369D-03 Quartic linear search produced a step of -0.10942. Iteration 1 RMS(Cart)= 0.00813717 RMS(Int)= 0.00007108 Iteration 2 RMS(Cart)= 0.00007253 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001037 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63550 -0.00010 -0.00008 0.00010 0.00002 2.63551 R2 2.63049 0.00002 -0.00016 0.00012 -0.00003 2.63045 R3 2.04516 0.00016 0.00009 0.00022 0.00031 2.04547 R4 2.59260 -0.00019 0.00059 -0.00075 -0.00016 2.59244 R5 2.63475 0.00002 -0.00029 0.00026 -0.00003 2.63472 R6 2.69222 0.00008 0.00029 -0.00008 0.00021 2.69243 R7 2.05718 0.00008 0.00004 0.00003 0.00007 2.05725 R8 2.06647 0.00002 0.00016 0.00001 0.00017 2.06664 R9 2.06760 -0.00002 0.00000 -0.00026 -0.00026 2.06734 R10 2.62388 0.00003 0.00025 -0.00013 0.00012 2.62399 R11 2.04641 -0.00001 0.00000 -0.00003 -0.00003 2.04638 R12 2.63174 0.00004 -0.00009 0.00005 -0.00004 2.63170 R13 2.04799 0.00000 0.00000 -0.00001 0.00000 2.04798 R14 2.62685 0.00005 0.00023 -0.00017 0.00007 2.62692 R15 2.04651 0.00000 0.00002 -0.00003 -0.00001 2.04650 R16 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 A1 2.08774 -0.00006 -0.00005 0.00005 -0.00001 2.08773 A2 2.10318 -0.00008 -0.00037 -0.00025 -0.00062 2.10255 A3 2.09227 0.00013 0.00042 0.00021 0.00063 2.09290 A4 2.15010 -0.00048 -0.00112 -0.00015 -0.00123 2.14886 A5 2.09273 0.00015 0.00036 -0.00023 0.00015 2.09288 A6 2.03765 0.00040 0.00102 0.00015 0.00120 2.03886 A7 2.04840 -0.00038 -0.00108 0.00037 -0.00071 2.04769 A8 1.85102 0.00028 0.00013 0.00111 0.00124 1.85225 A9 1.93597 -0.00003 -0.00023 -0.00035 -0.00058 1.93540 A10 1.95432 -0.00026 0.00013 -0.00085 -0.00072 1.95360 A11 1.91404 -0.00006 -0.00009 -0.00008 -0.00017 1.91387 A12 1.89722 0.00011 0.00025 0.00080 0.00105 1.89826 A13 1.90993 -0.00003 -0.00017 -0.00055 -0.00072 1.90921 A14 2.09371 -0.00009 -0.00020 0.00006 -0.00015 2.09356 A15 2.07134 0.00005 0.00015 0.00006 0.00021 2.07155 A16 2.11813 0.00004 0.00005 -0.00012 -0.00007 2.11807 A17 2.10268 -0.00002 -0.00011 0.00011 0.00000 2.10268 A18 2.08483 0.00002 0.00010 -0.00011 -0.00001 2.08482 A19 2.09566 0.00000 0.00001 0.00000 0.00001 2.09568 A20 2.08271 0.00004 0.00021 -0.00010 0.00012 2.08283 A21 2.10056 -0.00001 -0.00008 0.00008 0.00000 2.10055 A22 2.09992 -0.00002 -0.00012 0.00001 -0.00011 2.09980 A23 2.10665 -0.00002 -0.00019 0.00008 -0.00011 2.10654 A24 2.08156 0.00001 0.00019 -0.00003 0.00016 2.08172 A25 2.09493 0.00001 0.00000 -0.00006 -0.00006 2.09487 D1 -3.07959 -0.00065 -0.00306 0.00123 -0.00185 -3.08144 D2 -0.01959 0.00049 0.00243 -0.00236 0.00007 -0.01953 D3 0.06071 -0.00071 -0.00403 0.00088 -0.00318 0.05753 D4 3.12071 0.00042 0.00146 -0.00272 -0.00126 3.11945 D5 0.01474 -0.00020 -0.00102 0.00077 -0.00026 0.01448 D6 -3.13761 -0.00013 -0.00087 0.00052 -0.00035 -3.13796 D7 -3.12557 -0.00014 -0.00005 0.00112 0.00106 -3.12451 D8 0.00527 -0.00007 0.00010 0.00087 0.00097 0.00624 D9 -0.74828 0.00337 0.00000 0.00000 0.00000 -0.74827 D10 2.47252 0.00228 -0.00532 0.00350 -0.00182 2.47070 D11 0.01138 -0.00048 -0.00247 0.00253 0.00007 0.01145 D12 -3.12748 -0.00041 -0.00193 0.00165 -0.00027 -3.12775 D13 3.07652 0.00055 0.00264 -0.00085 0.00176 3.07828 D14 -0.06235 0.00061 0.00317 -0.00173 0.00142 -0.06092 D15 -2.90251 -0.00005 -0.00960 -0.00968 -0.01928 -2.92179 D16 -0.82540 0.00003 -0.00976 -0.00930 -0.01906 -0.84446 D17 1.31386 -0.00021 -0.01006 -0.01086 -0.02092 1.29294 D18 0.00189 0.00018 0.00108 -0.00109 -0.00001 0.00188 D19 3.13907 0.00012 0.00082 -0.00107 -0.00025 3.13882 D20 3.14068 0.00011 0.00053 -0.00019 0.00033 3.14101 D21 -0.00533 0.00006 0.00027 -0.00017 0.00009 -0.00524 D22 -0.00681 0.00011 0.00033 -0.00051 -0.00017 -0.00699 D23 3.13729 -0.00003 -0.00012 0.00009 -0.00002 3.13727 D24 3.13923 0.00016 0.00060 -0.00053 0.00007 3.13929 D25 0.00014 0.00003 0.00015 0.00007 0.00022 0.00036 D26 -0.00155 -0.00010 -0.00036 0.00067 0.00031 -0.00124 D27 -3.13231 -0.00016 -0.00051 0.00092 0.00040 -3.13191 D28 3.13753 0.00004 0.00009 0.00007 0.00016 3.13769 D29 0.00678 -0.00003 -0.00007 0.00032 0.00025 0.00702 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.035622 0.001800 NO RMS Displacement 0.008139 0.001200 NO Predicted change in Energy=-3.720950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118758 -0.691326 0.162563 2 6 0 0.148904 0.393180 0.997583 3 8 0 1.413515 0.725245 1.412906 4 6 0 2.268654 -0.339064 1.820295 5 6 0 -0.882342 1.253555 1.371988 6 6 0 -2.175995 1.021363 0.924058 7 6 0 -2.454157 -0.068505 0.102933 8 6 0 -1.421178 -0.919684 -0.272354 9 1 0 0.678650 -1.353077 -0.150243 10 1 0 -1.623463 -1.766097 -0.918389 11 1 0 -3.464538 -0.250009 -0.242016 12 1 0 -2.971876 1.693826 1.222177 13 1 0 -0.649918 2.096781 2.010432 14 1 0 3.116847 0.128073 2.317800 15 1 0 1.755102 -1.006743 2.517770 16 1 0 2.635846 -0.917519 0.967431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394652 0.000000 3 O 2.432672 1.371861 0.000000 4 C 2.927781 2.388803 1.424774 0.000000 5 C 2.414194 1.394235 2.356214 3.558960 0.000000 6 C 2.783056 2.409393 3.634727 4.733805 1.388558 7 C 2.417757 2.790964 4.159923 5.032642 2.414321 8 C 1.391976 2.408632 3.685292 4.281491 2.777980 9 H 1.082415 2.155818 2.702385 2.727518 3.398296 10 H 2.141898 3.387435 4.567818 4.968440 3.861786 11 H 3.398925 3.873921 5.242642 6.093485 3.396093 12 H 3.866783 3.388420 4.495128 5.652746 2.140662 13 H 3.386782 2.136875 2.548706 3.806252 1.082895 14 H 3.973110 3.259132 2.019105 1.088649 4.260843 15 H 3.026192 2.617370 2.082591 1.093619 3.657578 16 H 2.878684 2.811356 2.095523 1.093992 4.153899 6 7 8 9 10 6 C 0.000000 7 C 1.392635 0.000000 8 C 2.401836 1.390105 0.000000 9 H 3.865371 3.395395 2.147561 0.000000 10 H 3.386715 2.148249 1.083834 2.461780 0.000000 11 H 2.153243 1.082960 2.150513 4.288496 2.479025 12 H 1.083747 2.150942 3.386550 4.949091 4.286177 13 H 2.160010 3.403277 3.860701 4.281954 4.944453 14 H 5.545689 5.998363 5.329199 3.772246 6.044116 15 H 4.701772 4.942630 4.228608 2.897755 4.878372 16 H 5.187963 5.232238 4.242230 2.295543 4.734777 11 12 13 14 15 11 H 0.000000 12 H 2.482956 0.000000 13 H 4.301515 2.484996 0.000000 14 H 7.071791 6.381576 4.261315 0.000000 15 H 5.952622 5.596065 3.958961 1.783856 0.000000 16 H 6.254839 6.191168 4.579312 1.774294 1.785279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0027166 1.5533729 1.2195662 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6667539443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.001156 0.002050 0.000215 Rot= 1.000000 -0.000373 0.000188 -0.000165 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.874281286 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000267629 -0.001471927 0.002009599 2 6 0.000768877 0.002213268 -0.004157209 3 8 -0.001235226 -0.000477486 0.004322566 4 6 0.000738505 -0.000223334 -0.002188960 5 6 -0.000005682 -0.000020904 0.000008512 6 6 -0.000000189 -0.000013570 -0.000004710 7 6 -0.000006091 0.000011920 0.000001588 8 6 0.000019888 -0.000019577 -0.000000167 9 1 -0.000007226 -0.000010163 0.000004573 10 1 0.000000810 -0.000009038 0.000003562 11 1 -0.000003255 -0.000008254 0.000003522 12 1 -0.000007182 -0.000002984 -0.000006756 13 1 0.000006850 0.000010429 -0.000010378 14 1 -0.000006623 0.000018497 0.000002387 15 1 -0.000008585 0.000004079 0.000009983 16 1 0.000012758 -0.000000956 0.000001889 ------------------------------------------------------------------- Cartesian Forces: Max 0.004322566 RMS 0.001069240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003267524 RMS 0.000508043 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 38 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.70D-06 DEPred=-3.72D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 1.0624D+00 1.0426D-01 Trust test= 9.94D-01 RLast= 3.48D-02 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00352 0.01810 0.01982 0.02157 0.02195 Eigenvalues --- 0.02296 0.02346 0.02479 0.02682 0.02880 Eigenvalues --- 0.09351 0.10023 0.11426 0.12188 0.12442 Eigenvalues --- 0.13220 0.15591 0.15945 0.18444 0.18829 Eigenvalues --- 0.19739 0.20513 0.21506 0.22463 0.24762 Eigenvalues --- 0.31227 0.32656 0.34135 0.34425 0.35328 Eigenvalues --- 0.35531 0.35684 0.35830 0.35934 0.36337 Eigenvalues --- 0.39300 0.42663 0.44975 0.47906 0.48570 Eigenvalues --- 0.505281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.96183473D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95540 0.04460 Iteration 1 RMS(Cart)= 0.00096985 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63551 -0.00001 0.00000 0.00001 0.00001 2.63552 R2 2.63045 -0.00001 0.00000 -0.00002 -0.00002 2.63043 R3 2.04547 0.00000 -0.00001 0.00001 0.00000 2.04547 R4 2.59244 0.00002 0.00001 0.00008 0.00009 2.59253 R5 2.63472 -0.00002 0.00000 -0.00005 -0.00005 2.63467 R6 2.69243 -0.00001 -0.00001 0.00004 0.00003 2.69247 R7 2.05725 0.00000 0.00000 0.00002 0.00002 2.05727 R8 2.06664 0.00001 -0.00001 0.00002 0.00002 2.06666 R9 2.06734 0.00001 0.00001 0.00001 0.00002 2.06736 R10 2.62399 0.00001 -0.00001 0.00004 0.00003 2.62403 R11 2.04638 0.00001 0.00000 0.00002 0.00002 2.04639 R12 2.63170 0.00001 0.00000 -0.00003 -0.00003 2.63167 R13 2.04798 0.00000 0.00000 0.00001 0.00001 2.04799 R14 2.62692 0.00003 0.00000 0.00005 0.00004 2.62696 R15 2.04650 0.00000 0.00000 0.00001 0.00001 2.04651 R16 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 A1 2.08773 -0.00003 0.00000 0.00003 0.00003 2.08775 A2 2.10255 0.00002 0.00003 0.00000 0.00003 2.10258 A3 2.09290 0.00000 -0.00003 -0.00003 -0.00006 2.09285 A4 2.14886 -0.00002 0.00006 -0.00017 -0.00012 2.14874 A5 2.09288 0.00007 -0.00001 0.00002 0.00002 2.09290 A6 2.03886 0.00002 -0.00005 0.00019 0.00014 2.03900 A7 2.04769 -0.00007 0.00003 -0.00041 -0.00038 2.04731 A8 1.85225 -0.00002 -0.00006 -0.00002 -0.00007 1.85218 A9 1.93540 -0.00001 0.00003 -0.00005 -0.00003 1.93537 A10 1.95360 0.00002 0.00003 0.00002 0.00005 1.95365 A11 1.91387 0.00000 0.00001 -0.00003 -0.00003 1.91385 A12 1.89826 0.00000 -0.00005 0.00007 0.00002 1.89829 A13 1.90921 0.00000 0.00003 0.00002 0.00005 1.90926 A14 2.09356 -0.00004 0.00001 -0.00003 -0.00003 2.09354 A15 2.07155 0.00001 -0.00001 -0.00002 -0.00003 2.07152 A16 2.11807 0.00003 0.00000 0.00006 0.00006 2.11813 A17 2.10268 0.00000 0.00000 0.00002 0.00002 2.10269 A18 2.08482 0.00001 0.00000 0.00003 0.00003 2.08486 A19 2.09568 -0.00001 0.00000 -0.00005 -0.00005 2.09563 A20 2.08283 0.00001 -0.00001 0.00001 0.00001 2.08284 A21 2.10055 -0.00001 0.00000 -0.00002 -0.00002 2.10053 A22 2.09980 0.00000 0.00000 0.00001 0.00001 2.09982 A23 2.10654 -0.00001 0.00000 -0.00004 -0.00004 2.10650 A24 2.08172 0.00000 -0.00001 0.00004 0.00003 2.08175 A25 2.09487 0.00000 0.00000 0.00001 0.00001 2.09488 D1 -3.08144 -0.00057 0.00008 -0.00052 -0.00044 -3.08188 D2 -0.01953 0.00048 0.00000 0.00013 0.00013 -0.01939 D3 0.05753 -0.00063 0.00014 -0.00043 -0.00029 0.05724 D4 3.11945 0.00042 0.00006 0.00023 0.00028 3.11973 D5 0.01448 -0.00019 0.00001 -0.00008 -0.00007 0.01441 D6 -3.13796 -0.00013 0.00002 -0.00001 0.00001 -3.13795 D7 -3.12451 -0.00014 -0.00005 -0.00017 -0.00022 -3.12473 D8 0.00624 -0.00007 -0.00004 -0.00010 -0.00015 0.00609 D9 -0.74827 0.00327 0.00000 0.00000 0.00000 -0.74827 D10 2.47070 0.00225 0.00008 -0.00063 -0.00055 2.47015 D11 0.01145 -0.00047 0.00000 -0.00009 -0.00009 0.01136 D12 -3.12775 -0.00040 0.00001 0.00002 0.00004 -3.12771 D13 3.07828 0.00051 -0.00008 0.00051 0.00043 3.07871 D14 -0.06092 0.00058 -0.00006 0.00063 0.00056 -0.06036 D15 -2.92179 0.00001 0.00086 0.00149 0.00235 -2.91944 D16 -0.84446 0.00000 0.00085 0.00141 0.00226 -0.84220 D17 1.29294 0.00001 0.00093 0.00140 0.00234 1.29527 D18 0.00188 0.00018 0.00000 -0.00001 -0.00001 0.00187 D19 3.13882 0.00013 0.00001 -0.00003 -0.00002 3.13880 D20 3.14101 0.00011 -0.00001 -0.00013 -0.00014 3.14087 D21 -0.00524 0.00005 0.00000 -0.00014 -0.00015 -0.00538 D22 -0.00699 0.00010 0.00001 0.00006 0.00007 -0.00691 D23 3.13727 -0.00003 0.00000 -0.00006 -0.00006 3.13720 D24 3.13929 0.00016 0.00000 0.00008 0.00008 3.13937 D25 0.00036 0.00003 -0.00001 -0.00005 -0.00006 0.00030 D26 -0.00124 -0.00009 -0.00001 -0.00002 -0.00003 -0.00127 D27 -3.13191 -0.00016 -0.00002 -0.00009 -0.00011 -3.13202 D28 3.13769 0.00004 -0.00001 0.00011 0.00010 3.13779 D29 0.00702 -0.00003 -0.00001 0.00004 0.00003 0.00705 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003570 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-6.051804D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118594 -0.691133 0.162471 2 6 0 0.149135 0.393629 0.997149 3 8 0 1.413855 0.725548 1.412417 4 6 0 2.268346 -0.339196 1.820086 5 6 0 -0.882123 1.253876 1.371710 6 6 0 -2.175876 1.021364 0.924178 7 6 0 -2.454082 -0.068669 0.103312 8 6 0 -1.421067 -0.919794 -0.272087 9 1 0 0.678777 -1.352965 -0.150260 10 1 0 -1.623408 -1.766404 -0.917851 11 1 0 -3.464553 -0.250421 -0.241255 12 1 0 -2.971828 1.693702 1.222403 13 1 0 -0.649593 2.097311 2.009855 14 1 0 3.115569 0.127481 2.319689 15 1 0 1.753578 -1.007692 2.515894 16 1 0 2.637158 -0.916639 0.967222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394659 0.000000 3 O 2.432643 1.371909 0.000000 4 C 2.927291 2.388580 1.424791 0.000000 5 C 2.414187 1.394208 2.356333 3.558705 0.000000 6 C 2.783029 2.409368 3.634839 4.733381 1.388576 7 C 2.417739 2.790950 4.159985 5.032080 2.414335 8 C 1.391964 2.408645 3.685307 4.280894 2.778016 9 H 1.082416 2.155843 2.702317 2.727036 3.398298 10 H 2.141908 3.387458 4.567816 4.967794 3.861824 11 H 3.398921 3.873911 5.242711 6.092877 3.396103 12 H 3.866761 3.388413 4.495291 5.652373 2.140702 13 H 3.386769 2.136838 2.548820 3.806173 1.082904 14 H 3.972849 3.258785 2.019074 1.088658 4.260161 15 H 3.023879 2.616204 2.082593 1.093628 3.656606 16 H 2.879696 2.812108 2.095578 1.094001 4.154526 6 7 8 9 10 6 C 0.000000 7 C 1.392620 0.000000 8 C 2.401849 1.390128 0.000000 9 H 3.865346 3.395367 2.147516 0.000000 10 H 3.386729 2.148277 1.083836 2.461744 0.000000 11 H 2.153221 1.082965 2.150546 4.288481 2.479072 12 H 1.083751 2.150902 3.386550 4.949071 4.286170 13 H 2.160069 3.403316 3.860745 4.281947 4.944499 14 H 5.544896 5.997651 5.328711 3.772310 6.043705 15 H 4.700132 4.940316 4.225984 2.895305 4.875478 16 H 5.188738 5.233175 4.243240 2.296607 4.735824 11 12 13 14 15 11 H 0.000000 12 H 2.482879 0.000000 13 H 4.301551 2.485106 0.000000 14 H 7.071015 6.380712 4.260595 0.000000 15 H 5.950145 5.594650 3.958832 1.783853 0.000000 16 H 6.255809 6.191907 4.579706 1.774325 1.785326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0020815 1.5535546 1.2197001 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6709907449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.09D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000050 -0.000011 -0.000167 Rot= 1.000000 0.000051 -0.000038 0.000004 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) = -346.874281338 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000270013 -0.001474922 0.002001170 2 6 0.000788677 0.002189261 -0.004138874 3 8 -0.001288379 -0.000506459 0.004301167 4 6 0.000766692 -0.000202125 -0.002157990 5 6 -0.000003072 0.000002959 -0.000005599 6 6 0.000002394 -0.000000547 -0.000003938 7 6 -0.000001652 -0.000005853 0.000000004 8 6 0.000002464 -0.000005227 0.000004596 9 1 -0.000000529 -0.000003001 0.000003123 10 1 0.000001961 -0.000006901 0.000004369 11 1 0.000000498 -0.000007701 0.000001321 12 1 -0.000001634 -0.000001341 -0.000005381 13 1 -0.000002566 0.000003041 -0.000006640 14 1 0.000001735 0.000007687 -0.000001389 15 1 0.000002094 0.000007465 0.000002885 16 1 0.000001329 0.000003663 0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.004301167 RMS 0.001065567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003260205 RMS 0.000506781 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 38 out of 43 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= -5.20D-08 DEPred=-6.05D-08 R= 8.60D-01 Trust test= 8.60D-01 RLast= 4.20D-03 DXMaxT set to 6.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00365 0.01814 0.01970 0.02169 0.02195 Eigenvalues --- 0.02299 0.02340 0.02574 0.02686 0.02885 Eigenvalues --- 0.09342 0.10039 0.11430 0.12180 0.12431 Eigenvalues --- 0.13215 0.15572 0.15942 0.18667 0.18813 Eigenvalues --- 0.19751 0.20569 0.21571 0.22959 0.25169 Eigenvalues --- 0.31250 0.32693 0.34123 0.34426 0.35323 Eigenvalues --- 0.35529 0.35682 0.35820 0.35949 0.36341 Eigenvalues --- 0.39256 0.42667 0.44955 0.47964 0.48577 Eigenvalues --- 0.505511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.69313064D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86410 0.13040 0.00549 Iteration 1 RMS(Cart)= 0.00010329 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63552 -0.00001 0.00000 0.00001 0.00000 2.63553 R2 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R3 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R4 2.59253 0.00000 -0.00001 -0.00001 -0.00002 2.59252 R5 2.63467 -0.00001 0.00001 0.00000 0.00001 2.63468 R6 2.69247 0.00000 -0.00001 -0.00001 -0.00001 2.69245 R7 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R8 2.06666 0.00000 0.00000 0.00000 0.00000 2.06666 R9 2.06736 0.00000 0.00000 0.00001 0.00000 2.06737 R10 2.62403 0.00000 -0.00001 0.00000 -0.00001 2.62402 R11 2.04639 0.00000 0.00000 0.00000 0.00000 2.04639 R12 2.63167 0.00002 0.00000 0.00000 0.00000 2.63167 R13 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R14 2.62696 0.00002 -0.00001 0.00001 0.00000 2.62696 R15 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R16 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 A1 2.08775 -0.00003 0.00000 0.00000 0.00000 2.08775 A2 2.10258 0.00002 0.00000 0.00002 0.00002 2.10260 A3 2.09285 0.00002 0.00000 -0.00002 -0.00001 2.09283 A4 2.14874 0.00000 0.00002 0.00000 0.00002 2.14876 A5 2.09290 0.00007 0.00000 0.00000 0.00000 2.09290 A6 2.03900 0.00000 -0.00003 0.00001 -0.00002 2.03898 A7 2.04731 0.00001 0.00006 0.00001 0.00006 2.04737 A8 1.85218 0.00000 0.00000 0.00000 0.00001 1.85219 A9 1.93537 0.00000 0.00001 0.00000 0.00001 1.93538 A10 1.95365 0.00000 0.00000 -0.00001 -0.00001 1.95364 A11 1.91385 0.00000 0.00000 0.00000 0.00001 1.91385 A12 1.89829 0.00000 -0.00001 0.00000 -0.00001 1.89828 A13 1.90926 0.00000 0.00000 0.00000 0.00000 1.90926 A14 2.09354 -0.00003 0.00000 0.00000 0.00000 2.09354 A15 2.07152 0.00002 0.00000 0.00000 0.00000 2.07152 A16 2.11813 0.00002 -0.00001 0.00000 0.00000 2.11812 A17 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A18 2.08486 0.00000 0.00000 0.00000 0.00000 2.08485 A19 2.09563 0.00000 0.00001 0.00000 0.00000 2.09563 A20 2.08284 0.00001 0.00000 0.00000 0.00000 2.08283 A21 2.10053 -0.00001 0.00000 0.00000 0.00001 2.10053 A22 2.09982 -0.00001 0.00000 0.00000 0.00000 2.09982 A23 2.10650 0.00000 0.00001 0.00000 0.00000 2.10651 A24 2.08175 0.00000 -0.00001 0.00000 0.00000 2.08175 A25 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 D1 -3.08188 -0.00056 0.00007 0.00000 0.00007 -3.08181 D2 -0.01939 0.00047 -0.00002 -0.00001 -0.00003 -0.01942 D3 0.05724 -0.00062 0.00006 0.00000 0.00006 0.05730 D4 3.11973 0.00041 -0.00003 0.00000 -0.00004 3.11970 D5 0.01441 -0.00019 0.00001 0.00000 0.00001 0.01442 D6 -3.13795 -0.00013 0.00000 -0.00002 -0.00002 -3.13797 D7 -3.12473 -0.00013 0.00002 0.00000 0.00002 -3.12471 D8 0.00609 -0.00007 0.00001 -0.00002 -0.00001 0.00608 D9 -0.74827 0.00326 0.00000 0.00000 0.00000 -0.74827 D10 2.47015 0.00226 0.00008 0.00001 0.00009 2.47024 D11 0.01136 -0.00047 0.00001 0.00000 0.00002 0.01138 D12 -3.12771 -0.00040 0.00000 0.00002 0.00002 -3.12769 D13 3.07871 0.00050 -0.00007 0.00000 -0.00007 3.07864 D14 -0.06036 0.00057 -0.00008 0.00002 -0.00007 -0.06043 D15 -2.91944 0.00000 -0.00021 -0.00001 -0.00022 -2.91966 D16 -0.84220 0.00000 -0.00020 0.00000 -0.00020 -0.84240 D17 1.29527 0.00000 -0.00020 0.00000 -0.00020 1.29507 D18 0.00187 0.00018 0.00000 0.00001 0.00001 0.00187 D19 3.13880 0.00013 0.00000 0.00000 0.00000 3.13880 D20 3.14087 0.00011 0.00002 -0.00001 0.00000 3.14088 D21 -0.00538 0.00006 0.00002 -0.00002 0.00000 -0.00538 D22 -0.00691 0.00010 -0.00001 -0.00001 -0.00002 -0.00694 D23 3.13720 -0.00003 0.00001 -0.00002 -0.00001 3.13720 D24 3.13937 0.00015 -0.00001 -0.00001 -0.00002 3.13935 D25 0.00030 0.00003 0.00001 -0.00001 0.00000 0.00030 D26 -0.00127 -0.00009 0.00000 0.00001 0.00001 -0.00126 D27 -3.13202 -0.00016 0.00001 0.00003 0.00004 -3.13197 D28 3.13779 0.00003 -0.00001 0.00001 0.00000 3.13779 D29 0.00705 -0.00003 -0.00001 0.00003 0.00003 0.00708 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.262959D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 -DE/DX = 0.0 ! ! R2 R(1,8) 1.392 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0824 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3719 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3942 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4248 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0936 -DE/DX = 0.0 ! ! R9 R(4,16) 1.094 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3886 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3926 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R15 R(7,11) 1.083 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6194 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.4692 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.9113 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.114 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.9143 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 116.8259 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.302 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.1223 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.8884 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.9358 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.6553 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.764 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.3927 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.951 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.6892 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3597 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.4753 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.4535 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0706 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.3377 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.3515 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3107 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.6937 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.2756 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0278 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.5788 -DE/DX = -0.0006 ! ! D2 D(8,1,2,5) -1.1112 -DE/DX = 0.0005 ! ! D3 D(9,1,2,3) 3.2798 -DE/DX = -0.0006 ! ! D4 D(9,1,2,5) 178.7475 -DE/DX = 0.0004 ! ! D5 D(2,1,8,7) 0.8256 -DE/DX = -0.0002 ! ! D6 D(2,1,8,10) -179.7915 -DE/DX = -0.0001 ! ! D7 D(9,1,8,7) -179.0338 -DE/DX = -0.0001 ! ! D8 D(9,1,8,10) 0.349 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -42.8729 -DE/DX = 0.0033 ! ! D10 D(5,2,3,4) 141.5291 -DE/DX = 0.0023 ! ! D11 D(1,2,5,6) 0.6508 -DE/DX = -0.0005 ! ! D12 D(1,2,5,13) -179.2048 -DE/DX = -0.0004 ! ! D13 D(3,2,5,6) 176.3972 -DE/DX = 0.0005 ! ! D14 D(3,2,5,13) -3.4583 -DE/DX = 0.0006 ! ! D15 D(2,3,4,14) -167.2718 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -48.2544 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 74.2136 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.1071 -DE/DX = 0.0002 ! ! D19 D(2,5,6,12) 179.8399 -DE/DX = 0.0001 ! ! D20 D(13,5,6,7) 179.9586 -DE/DX = 0.0001 ! ! D21 D(13,5,6,12) -0.3085 -DE/DX = 0.0001 ! ! D22 D(5,6,7,8) -0.3961 -DE/DX = 0.0001 ! ! D23 D(5,6,7,11) 179.7486 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.8727 -DE/DX = 0.0002 ! ! D25 D(12,6,7,11) 0.0174 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.073 -DE/DX = -0.0001 ! ! D27 D(6,7,8,10) -179.4513 -DE/DX = -0.0002 ! ! D28 D(11,7,8,1) 179.7823 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.404 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03529718 RMS(Int)= 0.01146362 Iteration 2 RMS(Cart)= 0.00120184 RMS(Int)= 0.01143245 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.01143245 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01143245 Iteration 1 RMS(Cart)= 0.01433018 RMS(Int)= 0.00467721 Iteration 2 RMS(Cart)= 0.00584860 RMS(Int)= 0.00521120 Iteration 3 RMS(Cart)= 0.00238972 RMS(Int)= 0.00568915 Iteration 4 RMS(Cart)= 0.00097699 RMS(Int)= 0.00591675 Iteration 5 RMS(Cart)= 0.00039952 RMS(Int)= 0.00601446 Iteration 6 RMS(Cart)= 0.00016339 RMS(Int)= 0.00605515 Iteration 7 RMS(Cart)= 0.00006683 RMS(Int)= 0.00607191 Iteration 8 RMS(Cart)= 0.00002733 RMS(Int)= 0.00607879 Iteration 9 RMS(Cart)= 0.00001118 RMS(Int)= 0.00608160 Iteration 10 RMS(Cart)= 0.00000457 RMS(Int)= 0.00608276 Iteration 11 RMS(Cart)= 0.00000187 RMS(Int)= 0.00608323 Iteration 12 RMS(Cart)= 0.00000076 RMS(Int)= 0.00608342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116629 -0.696494 0.215454 2 6 0 0.139675 0.410035 1.024377 3 8 0 1.392752 0.728939 1.483033 4 6 0 2.271930 -0.350875 1.786145 5 6 0 -0.896856 1.274559 1.372800 6 6 0 -2.182149 1.038608 0.903162 7 6 0 -2.447339 -0.064249 0.094759 8 6 0 -1.410910 -0.927940 -0.241542 9 1 0 0.683028 -1.371281 -0.061913 10 1 0 -1.604561 -1.788275 -0.871669 11 1 0 -3.451553 -0.249211 -0.266041 12 1 0 -2.982212 1.716822 1.176088 13 1 0 -0.674728 2.124950 2.005403 14 1 0 3.103725 0.082953 2.338758 15 1 0 1.770285 -1.100737 2.404998 16 1 0 2.660836 -0.827802 0.881120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394437 0.000000 3 O 2.432457 1.371957 0.000000 4 C 2.879537 2.388678 1.425072 0.000000 5 C 2.415213 1.393986 2.356301 3.585261 0.000000 6 C 2.783863 2.408457 3.634839 4.748593 1.388600 7 C 2.417956 2.789584 4.159658 5.021399 2.414496 8 C 1.391968 2.407704 3.685095 4.243563 2.778732 9 H 1.082461 2.156002 2.702127 2.642188 3.399251 10 H 2.141907 3.386726 4.567808 4.915005 3.862569 11 H 3.399062 3.872558 5.242455 6.081124 3.396197 12 H 3.867620 3.387756 4.495602 5.679221 2.140795 13 H 3.387615 2.136960 2.548762 3.854941 1.082909 14 H 3.935306 3.258860 2.019157 1.088793 4.284583 15 H 2.918554 2.616760 2.083331 1.094039 3.717674 16 H 2.859137 2.812297 2.096135 1.094430 4.161592 6 7 8 9 10 6 C 0.000000 7 C 1.392887 0.000000 8 C 2.402596 1.390412 0.000000 9 H 3.866287 3.395892 2.147882 0.000000 10 H 3.387462 2.148610 1.083853 2.462246 0.000000 11 H 2.153347 1.082974 2.150697 4.288995 2.479291 12 H 1.083774 2.151180 3.387246 4.950052 4.286833 13 H 2.160415 3.403719 3.861459 4.282631 4.945246 14 H 5.560097 5.989283 5.297337 3.706453 5.998024 15 H 4.738569 4.919336 4.141743 2.709423 4.753823 16 H 5.190229 5.224446 4.224868 2.257521 4.710455 11 12 13 14 15 11 H 0.000000 12 H 2.483003 0.000000 13 H 4.301960 2.485723 0.000000 14 H 7.061656 6.407805 4.307851 0.000000 15 H 5.926815 5.659955 4.067286 1.784258 0.000000 16 H 6.245963 6.197267 4.594425 1.774918 1.785995 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0043054 1.5622974 1.2183700 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8624452694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.02D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000282 0.003100 0.026718 Rot= 0.999997 0.000819 0.002054 0.000442 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875033565 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000316741 -0.000782413 0.000750662 2 6 0.002387141 -0.000664160 -0.000768775 3 8 -0.002074698 -0.000941466 0.003341373 4 6 0.000820663 0.000641464 -0.001939699 5 6 -0.000245057 0.001193756 -0.001146768 6 6 0.000637537 0.000006096 0.000066966 7 6 0.000026970 -0.000528169 -0.000138407 8 6 -0.000594115 0.000521163 -0.000064950 9 1 -0.000522310 0.000087220 -0.000094864 10 1 -0.000016325 -0.000011449 0.000058491 11 1 0.000023262 0.000000256 -0.000009329 12 1 0.000042309 -0.000042008 0.000054301 13 1 -0.000038941 0.000011978 -0.000005347 14 1 -0.000192631 0.000074513 -0.000101561 15 1 0.000107314 0.000163284 -0.000181715 16 1 -0.000044378 0.000269936 0.000179622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341373 RMS 0.000840159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002855751 RMS 0.000667197 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 39 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00365 0.01814 0.01970 0.02169 0.02194 Eigenvalues --- 0.02299 0.02339 0.02575 0.02686 0.02886 Eigenvalues --- 0.09342 0.10039 0.11426 0.12180 0.12431 Eigenvalues --- 0.13212 0.15572 0.15942 0.18666 0.18820 Eigenvalues --- 0.19751 0.20572 0.21571 0.22970 0.25174 Eigenvalues --- 0.31252 0.32690 0.34123 0.34426 0.35323 Eigenvalues --- 0.35529 0.35682 0.35820 0.35949 0.36341 Eigenvalues --- 0.39250 0.42672 0.44949 0.47962 0.48579 Eigenvalues --- 0.505451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10863679D-04 EMin= 3.65013843D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02167372 RMS(Int)= 0.00028001 Iteration 2 RMS(Cart)= 0.00041535 RMS(Int)= 0.00007002 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007002 Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63510 0.00054 0.00000 0.00044 0.00046 2.63556 R2 2.63044 0.00036 0.00000 0.00155 0.00155 2.63199 R3 2.04555 -0.00042 0.00000 -0.00078 -0.00078 2.04477 R4 2.59262 -0.00079 0.00000 -0.00477 -0.00477 2.58785 R5 2.63425 0.00040 0.00000 0.00260 0.00262 2.63687 R6 2.69300 -0.00087 0.00000 -0.00294 -0.00294 2.69006 R7 2.05752 -0.00017 0.00000 -0.00057 -0.00057 2.05695 R8 2.06743 -0.00026 0.00000 -0.00086 -0.00086 2.06657 R9 2.06817 -0.00028 0.00000 -0.00034 -0.00034 2.06784 R10 2.62407 -0.00045 0.00000 -0.00214 -0.00214 2.62193 R11 2.04640 0.00000 0.00000 -0.00005 -0.00005 2.04635 R12 2.63218 -0.00001 0.00000 0.00087 0.00084 2.63302 R13 2.04804 -0.00004 0.00000 -0.00007 -0.00007 2.04796 R14 2.62750 -0.00063 0.00000 -0.00218 -0.00220 2.62530 R15 2.04653 -0.00002 0.00000 -0.00013 -0.00013 2.04640 R16 2.04819 -0.00002 0.00000 -0.00006 -0.00006 2.04813 A1 2.08668 0.00004 0.00000 0.00014 0.00017 2.08685 A2 2.10312 0.00033 0.00000 0.00231 0.00229 2.10541 A3 2.09338 -0.00037 0.00000 -0.00243 -0.00245 2.09092 A4 2.14869 0.00218 0.00000 0.00848 0.00819 2.15688 A5 2.09492 -0.00057 0.00000 -0.00235 -0.00254 2.09238 A6 2.03916 -0.00161 0.00000 -0.00725 -0.00752 2.03164 A7 2.04705 0.00216 0.00000 0.00788 0.00788 2.05493 A8 1.85184 -0.00024 0.00000 -0.00061 -0.00061 1.85122 A9 1.93562 0.00010 0.00000 0.00154 0.00154 1.93716 A10 1.95362 -0.00012 0.00000 -0.00188 -0.00188 1.95174 A11 1.91378 0.00010 0.00000 0.00031 0.00031 1.91409 A12 1.89850 0.00004 0.00000 0.00025 0.00025 1.89875 A13 1.90924 0.00011 0.00000 0.00038 0.00038 1.90961 A14 2.09248 0.00021 0.00000 0.00137 0.00139 2.09387 A15 2.07203 -0.00006 0.00000 -0.00090 -0.00092 2.07111 A16 2.11866 -0.00014 0.00000 -0.00044 -0.00046 2.11821 A17 2.10256 0.00029 0.00000 0.00083 0.00081 2.10337 A18 2.08494 -0.00018 0.00000 -0.00071 -0.00070 2.08424 A19 2.09566 -0.00011 0.00000 -0.00010 -0.00009 2.09557 A20 2.08322 -0.00018 0.00000 -0.00139 -0.00142 2.08180 A21 2.10033 0.00010 0.00000 0.00052 0.00053 2.10086 A22 2.09963 0.00008 0.00000 0.00089 0.00090 2.10053 A23 2.10645 0.00021 0.00000 0.00153 0.00152 2.10797 A24 2.08172 -0.00009 0.00000 -0.00160 -0.00160 2.08012 A25 2.09498 -0.00012 0.00000 0.00007 0.00008 2.09506 D1 -3.10761 0.00014 0.00000 0.02261 0.02276 -3.08485 D2 0.00223 -0.00011 0.00000 -0.02074 -0.02072 -0.01849 D3 0.02891 0.00013 0.00000 0.02825 0.02838 0.05729 D4 3.13875 -0.00012 0.00000 -0.01510 -0.01511 3.12364 D5 0.00562 0.00000 0.00000 0.00802 0.00806 0.01368 D6 3.13945 0.00005 0.00000 0.00733 0.00733 -3.13640 D7 -3.13092 0.00000 0.00000 0.00240 0.00248 -3.12844 D8 0.00291 0.00006 0.00000 0.00171 0.00175 0.00466 D9 -0.59868 0.00263 0.00000 0.00000 0.00000 -0.59868 D10 2.57371 0.00286 0.00000 0.04198 0.04202 2.61574 D11 -0.01011 0.00014 0.00000 0.02164 0.02160 0.01149 D12 3.13717 0.00008 0.00000 0.01656 0.01649 -3.12952 D13 3.10168 -0.00002 0.00000 -0.01877 -0.01857 3.08311 D14 -0.03422 -0.00009 0.00000 -0.02385 -0.02368 -0.05790 D15 -2.91962 0.00005 0.00000 0.02120 0.02120 -2.89842 D16 -0.84253 0.00008 0.00000 0.02205 0.02205 -0.82048 D17 1.29507 0.00021 0.00000 0.02231 0.02231 1.31737 D18 0.01025 -0.00006 0.00000 -0.00973 -0.00970 0.00054 D19 -3.13857 -0.00008 0.00000 -0.00673 -0.00674 3.13788 D20 -3.13720 0.00001 0.00000 -0.00452 -0.00445 3.14154 D21 -0.00282 -0.00002 0.00000 -0.00152 -0.00148 -0.00431 D22 -0.00245 -0.00006 0.00000 -0.00296 -0.00298 -0.00543 D23 3.13590 0.00000 0.00000 0.00184 0.00182 3.13773 D24 -3.13678 -0.00003 0.00000 -0.00597 -0.00596 3.14044 D25 0.00157 0.00003 0.00000 -0.00118 -0.00116 0.00041 D26 -0.00553 0.00009 0.00000 0.00380 0.00379 -0.00174 D27 -3.13930 0.00003 0.00000 0.00451 0.00453 -3.13476 D28 3.13931 0.00003 0.00000 -0.00099 -0.00101 3.13830 D29 0.00554 -0.00003 0.00000 -0.00028 -0.00027 0.00527 Item Value Threshold Converged? Maximum Force 0.002178 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.073152 0.001800 NO RMS Displacement 0.021639 0.001200 NO Predicted change in Energy=-1.063937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127129 -0.710384 0.226727 2 6 0 0.132010 0.387949 1.046265 3 8 0 1.382109 0.718147 1.497452 4 6 0 2.285209 -0.344306 1.783812 5 6 0 -0.899020 1.268929 1.374770 6 6 0 -2.181999 1.043331 0.897136 7 6 0 -2.452550 -0.059436 0.089618 8 6 0 -1.421150 -0.930134 -0.239190 9 1 0 0.666746 -1.391923 -0.049126 10 1 0 -1.616475 -1.788300 -0.871701 11 1 0 -3.455513 -0.235241 -0.278953 12 1 0 -2.976753 1.731370 1.160668 13 1 0 -0.673358 2.121460 2.003184 14 1 0 3.100925 0.098655 2.352324 15 1 0 1.799535 -1.121026 2.381097 16 1 0 2.692707 -0.789092 0.870851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394679 0.000000 3 O 2.435825 1.369434 0.000000 4 C 2.894460 2.390908 1.423517 0.000000 5 C 2.414850 1.395373 2.349885 3.592931 0.000000 6 C 2.783426 2.409648 3.628910 4.761059 1.387467 7 C 2.418702 2.792002 4.158274 5.039624 2.414462 8 C 1.392788 2.408743 3.686599 4.262960 2.777295 9 H 1.082047 2.157259 2.712203 2.660186 3.399888 10 H 2.141635 3.387012 4.570193 4.935586 3.861091 11 H 3.399943 3.874904 5.240911 6.101048 3.396025 12 H 3.867139 3.388551 4.487730 5.690780 2.139314 13 H 3.387257 2.137610 2.539684 3.857622 1.082884 14 H 3.948802 3.256369 2.017153 1.088491 4.280737 15 H 2.919242 2.615229 2.082698 1.093582 3.742563 16 H 2.893538 2.823714 2.093338 1.094252 4.170118 6 7 8 9 10 6 C 0.000000 7 C 1.393334 0.000000 8 C 2.400978 1.389250 0.000000 9 H 3.865388 3.394816 2.146784 0.000000 10 H 3.386257 2.147586 1.083822 2.459033 0.000000 11 H 2.154012 1.082906 2.150137 4.287627 2.478992 12 H 1.083734 2.151493 3.385721 4.949105 4.285902 13 H 2.159098 3.403465 3.860008 4.283891 4.943750 14 H 5.560510 5.998826 5.312581 3.730150 6.017375 15 H 4.768564 4.945511 4.156340 2.694918 4.763935 16 H 5.207804 5.255130 4.263320 2.305273 4.754361 11 12 13 14 15 11 H 0.000000 12 H 2.483803 0.000000 13 H 4.301462 2.483472 0.000000 14 H 7.072622 6.404995 4.296376 0.000000 15 H 5.956174 5.695484 4.095331 1.783834 0.000000 16 H 6.279284 6.211239 4.591719 1.774683 1.785715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0290569 1.5569066 1.2139715 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7746404244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.02D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.004738 -0.007601 0.007756 Rot= 1.000000 0.000028 0.000486 0.000478 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875129837 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000380275 -0.001473461 0.002179398 2 6 0.001088117 0.002601829 -0.004487421 3 8 -0.001367112 -0.001059896 0.004537443 4 6 0.000737843 0.000122765 -0.002242627 5 6 -0.000114457 -0.000109007 0.000051374 6 6 0.000042164 0.000000949 0.000003118 7 6 -0.000054016 0.000018016 -0.000004419 8 6 0.000048737 -0.000053925 0.000024961 9 1 0.000033303 -0.000023494 -0.000042041 10 1 -0.000007204 0.000003516 -0.000037332 11 1 -0.000005783 -0.000022936 0.000010563 12 1 -0.000020351 -0.000000273 -0.000002934 13 1 0.000011483 0.000027328 -0.000024588 14 1 0.000036362 -0.000012952 0.000031600 15 1 0.000020527 -0.000008675 0.000039931 16 1 -0.000069339 -0.000009783 -0.000037026 ------------------------------------------------------------------- Cartesian Forces: Max 0.004537443 RMS 0.001158145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003338346 RMS 0.000521243 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 39 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.63D-05 DEPred=-1.06D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 1.0624D+00 2.5936D-01 Trust test= 9.05D-01 RLast= 8.65D-02 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.01823 0.01966 0.02172 0.02201 Eigenvalues --- 0.02300 0.02360 0.02653 0.02696 0.02897 Eigenvalues --- 0.09345 0.10039 0.11430 0.12181 0.12429 Eigenvalues --- 0.13206 0.15567 0.15943 0.18631 0.18791 Eigenvalues --- 0.19701 0.20648 0.21565 0.22965 0.25396 Eigenvalues --- 0.31308 0.32715 0.34125 0.34426 0.35317 Eigenvalues --- 0.35529 0.35682 0.35820 0.35960 0.36365 Eigenvalues --- 0.39228 0.42663 0.44985 0.47985 0.48585 Eigenvalues --- 0.505611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78353134D-06 EMin= 3.75293532D-03 Quartic linear search produced a step of -0.07996. Iteration 1 RMS(Cart)= 0.00497951 RMS(Int)= 0.00002551 Iteration 2 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 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 2.63556 0.00000 -0.00004 0.00012 0.00008 2.63564 R2 2.63199 0.00000 -0.00012 0.00010 -0.00003 2.63196 R3 2.04477 0.00005 0.00006 0.00001 0.00008 2.04485 R4 2.58785 -0.00006 0.00038 -0.00037 0.00001 2.58787 R5 2.63687 0.00002 -0.00021 0.00023 0.00002 2.63689 R6 2.69006 -0.00004 0.00024 -0.00042 -0.00018 2.68987 R7 2.05695 0.00004 0.00005 0.00000 0.00004 2.05699 R8 2.06657 0.00002 0.00007 0.00007 0.00014 2.06671 R9 2.06784 0.00001 0.00003 -0.00013 -0.00010 2.06773 R10 2.62193 0.00000 0.00017 -0.00016 0.00001 2.62195 R11 2.04635 0.00001 0.00000 0.00003 0.00003 2.04638 R12 2.63302 0.00003 -0.00007 0.00005 -0.00002 2.63300 R13 2.04796 0.00001 0.00001 0.00002 0.00003 2.04799 R14 2.62530 0.00005 0.00018 -0.00009 0.00008 2.62539 R15 2.04640 0.00000 0.00001 0.00000 0.00001 2.04640 R16 2.04813 0.00002 0.00000 0.00003 0.00004 2.04816 A1 2.08685 0.00000 -0.00001 0.00017 0.00016 2.08700 A2 2.10541 0.00002 -0.00018 0.00029 0.00011 2.10552 A3 2.09092 -0.00001 0.00020 -0.00046 -0.00026 2.09066 A4 2.15688 -0.00016 -0.00065 0.00041 -0.00022 2.15666 A5 2.09238 0.00003 0.00020 -0.00042 -0.00021 2.09218 A6 2.03164 0.00020 0.00060 -0.00002 0.00060 2.03224 A7 2.05493 -0.00019 -0.00063 0.00027 -0.00036 2.05457 A8 1.85122 0.00007 0.00005 0.00014 0.00019 1.85142 A9 1.93716 0.00003 -0.00012 -0.00001 -0.00013 1.93702 A10 1.95174 -0.00009 0.00015 -0.00009 0.00006 1.95180 A11 1.91409 -0.00004 -0.00003 -0.00022 -0.00025 1.91384 A12 1.89875 0.00004 -0.00002 0.00029 0.00027 1.89901 A13 1.90961 -0.00001 -0.00003 -0.00009 -0.00012 1.90949 A14 2.09387 -0.00002 -0.00011 0.00022 0.00011 2.09398 A15 2.07111 0.00001 0.00007 -0.00012 -0.00004 2.07107 A16 2.11821 0.00002 0.00004 -0.00011 -0.00007 2.11814 A17 2.10337 0.00001 -0.00006 0.00011 0.00005 2.10342 A18 2.08424 0.00001 0.00006 -0.00003 0.00003 2.08427 A19 2.09557 -0.00002 0.00001 -0.00008 -0.00008 2.09549 A20 2.08180 0.00000 0.00011 -0.00020 -0.00009 2.08171 A21 2.10086 0.00001 -0.00004 0.00014 0.00010 2.10095 A22 2.10053 -0.00001 -0.00007 0.00006 -0.00001 2.10052 A23 2.10797 -0.00001 -0.00012 0.00011 -0.00001 2.10796 A24 2.08012 0.00002 0.00013 -0.00003 0.00010 2.08023 A25 2.09506 -0.00001 -0.00001 -0.00009 -0.00009 2.09497 D1 -3.08485 -0.00065 -0.00182 -0.00040 -0.00223 -3.08708 D2 -0.01849 0.00050 0.00166 -0.00095 0.00071 -0.01778 D3 0.05729 -0.00071 -0.00227 -0.00088 -0.00316 0.05413 D4 3.12364 0.00044 0.00121 -0.00143 -0.00022 3.12343 D5 0.01368 -0.00021 -0.00064 -0.00002 -0.00067 0.01302 D6 -3.13640 -0.00015 -0.00059 -0.00023 -0.00082 -3.13722 D7 -3.12844 -0.00015 -0.00020 0.00045 0.00025 -3.12820 D8 0.00466 -0.00008 -0.00014 0.00024 0.00010 0.00475 D9 -0.59868 0.00334 0.00000 0.00000 0.00000 -0.59868 D10 2.61574 0.00223 -0.00336 0.00055 -0.00281 2.61292 D11 0.01149 -0.00050 -0.00173 0.00114 -0.00058 0.01091 D12 -3.12952 -0.00041 -0.00132 0.00116 -0.00016 -3.12968 D13 3.08311 0.00056 0.00148 0.00065 0.00212 3.08523 D14 -0.05790 0.00064 0.00189 0.00067 0.00255 -0.05536 D15 -2.89842 -0.00004 -0.00170 -0.01017 -0.01186 -2.91029 D16 -0.82048 -0.00003 -0.00176 -0.01036 -0.01212 -0.83260 D17 1.31737 -0.00008 -0.00178 -0.01055 -0.01233 1.30504 D18 0.00054 0.00020 0.00078 -0.00037 0.00041 0.00095 D19 3.13788 0.00014 0.00054 -0.00040 0.00014 3.13803 D20 3.14154 0.00011 0.00036 -0.00038 -0.00003 3.14151 D21 -0.00431 0.00005 0.00012 -0.00041 -0.00030 -0.00460 D22 -0.00543 0.00010 0.00024 -0.00060 -0.00036 -0.00579 D23 3.13773 -0.00004 -0.00015 -0.00021 -0.00036 3.13737 D24 3.14044 0.00016 0.00048 -0.00057 -0.00009 3.14035 D25 0.00041 0.00003 0.00009 -0.00018 -0.00009 0.00032 D26 -0.00174 -0.00009 -0.00030 0.00079 0.00049 -0.00124 D27 -3.13476 -0.00015 -0.00036 0.00101 0.00064 -3.13412 D28 3.13830 0.00004 0.00008 0.00041 0.00049 3.13879 D29 0.00527 -0.00002 0.00002 0.00062 0.00064 0.00591 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.020473 0.001800 NO RMS Displacement 0.004980 0.001200 NO Predicted change in Energy=-1.609684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125945 -0.708658 0.225023 2 6 0 0.132721 0.389412 1.045133 3 8 0 1.382508 0.718529 1.497992 4 6 0 2.283973 -0.344971 1.785140 5 6 0 -0.899181 1.268858 1.375044 6 6 0 -2.182160 1.042444 0.897773 7 6 0 -2.452105 -0.059943 0.089550 8 6 0 -1.419893 -0.929213 -0.240672 9 1 0 0.668431 -1.389093 -0.052267 10 1 0 -1.614636 -1.786750 -0.874247 11 1 0 -3.455115 -0.236613 -0.278488 12 1 0 -2.977513 1.729416 1.162339 13 1 0 -0.674097 2.121177 2.003982 14 1 0 3.105640 0.098984 2.344274 15 1 0 1.800055 -1.115499 2.391931 16 1 0 2.682611 -0.798078 0.872426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394721 0.000000 3 O 2.435723 1.369441 0.000000 4 C 2.893776 2.390568 1.423420 0.000000 5 C 2.414749 1.395381 2.350337 3.592366 0.000000 6 C 2.783338 2.409739 3.629331 4.760114 1.387475 7 C 2.418719 2.792200 4.158604 5.038521 2.414493 8 C 1.392773 2.408874 3.686660 4.261910 2.777264 9 H 1.082088 2.157395 2.712062 2.660119 3.399901 10 H 2.141700 3.387175 4.570210 4.934594 3.861078 11 H 3.399959 3.875106 5.241257 6.099789 3.396088 12 H 3.867067 3.388644 4.488245 5.689833 2.139351 13 H 3.387201 2.137606 2.540290 3.857455 1.082900 14 H 3.947993 3.257355 2.017229 1.088514 4.283294 15 H 2.927539 2.618897 2.082578 1.093657 3.742338 16 H 2.883594 2.818138 2.093251 1.094196 4.165824 6 7 8 9 10 6 C 0.000000 7 C 1.393324 0.000000 8 C 2.400945 1.389294 0.000000 9 H 3.865335 3.394775 2.146644 0.000000 10 H 3.386218 2.147585 1.083841 2.458897 0.000000 11 H 2.154064 1.082910 2.150175 4.287542 2.478954 12 H 1.083749 2.151450 3.385695 4.949068 4.285853 13 H 2.159078 3.403475 3.859995 4.283986 4.943754 14 H 5.562671 5.999797 5.312210 3.727971 6.016300 15 H 4.769409 4.949345 4.163336 2.707311 4.772694 16 H 5.201362 5.246241 4.252849 2.293748 4.742855 11 12 13 14 15 11 H 0.000000 12 H 2.483819 0.000000 13 H 4.301500 2.483458 0.000000 14 H 7.073543 6.407810 4.300172 0.000000 15 H 5.959898 5.694786 4.092433 1.783758 0.000000 16 H 6.269891 6.205585 4.590203 1.774826 1.785653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0276110 1.5571512 1.2142393 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7805745933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.02D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000802 0.001310 -0.000244 Rot= 1.000000 -0.000242 0.000100 -0.000089 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875131256 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000353771 -0.001433265 0.002055288 2 6 0.000944890 0.002321609 -0.004263585 3 8 -0.001343320 -0.000906070 0.004424000 4 6 0.000752179 0.000070939 -0.002204382 5 6 -0.000018696 -0.000024024 0.000008069 6 6 0.000011392 -0.000008245 -0.000004797 7 6 -0.000014289 0.000010501 -0.000011300 8 6 0.000019155 -0.000014377 0.000009344 9 1 -0.000008385 -0.000014118 0.000006128 10 1 0.000002349 -0.000002692 -0.000009055 11 1 -0.000002049 -0.000011480 0.000007085 12 1 -0.000006805 -0.000001392 0.000000586 13 1 0.000002453 0.000010054 -0.000007378 14 1 0.000002375 0.000009030 0.000000880 15 1 -0.000003612 -0.000008662 -0.000003901 16 1 0.000016136 0.000002194 -0.000006982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004424000 RMS 0.001103927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003313901 RMS 0.000515154 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 39 out of 43 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= -1.42D-06 DEPred=-1.61D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 1.0624D+00 6.5630D-02 Trust test= 8.81D-01 RLast= 2.19D-02 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00468 0.01829 0.01934 0.02173 0.02204 Eigenvalues --- 0.02308 0.02349 0.02592 0.02693 0.02888 Eigenvalues --- 0.09352 0.10050 0.11425 0.12184 0.12425 Eigenvalues --- 0.13193 0.15524 0.15940 0.18625 0.18836 Eigenvalues --- 0.19475 0.20586 0.21569 0.22904 0.24963 Eigenvalues --- 0.31232 0.32633 0.34116 0.34428 0.35308 Eigenvalues --- 0.35528 0.35681 0.35810 0.35949 0.36344 Eigenvalues --- 0.39067 0.42660 0.44936 0.47935 0.48570 Eigenvalues --- 0.505471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.07223979D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88712 0.11288 Iteration 1 RMS(Cart)= 0.00108594 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 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 2.63564 -0.00001 -0.00001 0.00003 0.00002 2.63566 R2 2.63196 -0.00001 0.00000 -0.00002 -0.00002 2.63194 R3 2.04485 0.00000 -0.00001 0.00002 0.00001 2.04486 R4 2.58787 0.00000 0.00000 -0.00002 -0.00002 2.58785 R5 2.63689 -0.00002 0.00000 -0.00002 -0.00003 2.63686 R6 2.68987 -0.00001 0.00002 0.00001 0.00003 2.68990 R7 2.05699 0.00000 0.00000 0.00003 0.00002 2.05702 R8 2.06671 0.00001 -0.00002 0.00002 0.00000 2.06672 R9 2.06773 0.00001 0.00001 0.00003 0.00005 2.06778 R10 2.62195 0.00000 0.00000 0.00001 0.00001 2.62196 R11 2.04638 0.00001 0.00000 0.00002 0.00002 2.04640 R12 2.63300 0.00001 0.00000 -0.00001 -0.00001 2.63299 R13 2.04799 0.00001 0.00000 0.00002 0.00001 2.04800 R14 2.62539 0.00002 -0.00001 0.00005 0.00004 2.62542 R15 2.04640 0.00000 0.00000 0.00000 0.00000 2.04641 R16 2.04816 0.00001 0.00000 0.00002 0.00001 2.04818 A1 2.08700 -0.00002 -0.00002 0.00006 0.00005 2.08705 A2 2.10552 0.00002 -0.00001 0.00004 0.00003 2.10555 A3 2.09066 0.00000 0.00003 -0.00010 -0.00007 2.09059 A4 2.15666 -0.00003 0.00003 -0.00018 -0.00016 2.15650 A5 2.09218 0.00006 0.00002 -0.00005 -0.00003 2.09215 A6 2.03224 0.00003 -0.00007 0.00026 0.00020 2.03244 A7 2.05457 -0.00005 0.00004 -0.00025 -0.00021 2.05436 A8 1.85142 -0.00001 -0.00002 0.00006 0.00004 1.85145 A9 1.93702 0.00001 0.00002 0.00006 0.00008 1.93710 A10 1.95180 0.00001 -0.00001 -0.00008 -0.00008 1.95171 A11 1.91384 0.00001 0.00003 -0.00001 0.00002 1.91386 A12 1.89901 -0.00001 -0.00003 -0.00001 -0.00004 1.89898 A13 1.90949 0.00000 0.00001 -0.00003 -0.00001 1.90948 A14 2.09398 -0.00003 -0.00001 0.00001 -0.00001 2.09397 A15 2.07107 0.00001 0.00000 0.00000 0.00000 2.07107 A16 2.11814 0.00002 0.00001 0.00000 0.00000 2.11814 A17 2.10342 0.00000 -0.00001 0.00005 0.00004 2.10346 A18 2.08427 0.00000 0.00000 -0.00001 -0.00001 2.08425 A19 2.09549 0.00000 0.00001 -0.00003 -0.00003 2.09546 A20 2.08171 0.00000 0.00001 -0.00004 -0.00003 2.08168 A21 2.10095 0.00000 -0.00001 0.00003 0.00002 2.10097 A22 2.10052 0.00000 0.00000 0.00001 0.00001 2.10053 A23 2.10796 0.00000 0.00000 -0.00002 -0.00002 2.10794 A24 2.08023 0.00000 -0.00001 0.00004 0.00003 2.08025 A25 2.09497 0.00000 0.00001 -0.00002 -0.00001 2.09496 D1 -3.08708 -0.00058 0.00025 -0.00040 -0.00015 -3.08723 D2 -0.01778 0.00048 -0.00008 0.00009 0.00001 -0.01778 D3 0.05413 -0.00063 0.00036 -0.00021 0.00014 0.05428 D4 3.12343 0.00043 0.00002 0.00027 0.00030 3.12373 D5 0.01302 -0.00020 0.00008 -0.00007 0.00001 0.01303 D6 -3.13722 -0.00013 0.00009 -0.00017 -0.00008 -3.13729 D7 -3.12820 -0.00015 -0.00003 -0.00025 -0.00028 -3.12848 D8 0.00475 -0.00008 -0.00001 -0.00036 -0.00037 0.00439 D9 -0.59868 0.00331 0.00000 0.00000 0.00000 -0.59868 D10 2.61292 0.00229 0.00032 -0.00046 -0.00014 2.61278 D11 0.01091 -0.00048 0.00007 -0.00008 -0.00002 0.01089 D12 -3.12968 -0.00040 0.00002 0.00020 0.00022 -3.12946 D13 3.08523 0.00050 -0.00024 0.00035 0.00011 3.08534 D14 -0.05536 0.00058 -0.00029 0.00064 0.00035 -0.05501 D15 -2.91029 0.00001 0.00134 0.00139 0.00273 -2.90755 D16 -0.83260 0.00001 0.00137 0.00145 0.00282 -0.82978 D17 1.30504 0.00002 0.00139 0.00141 0.00280 1.30784 D18 0.00095 0.00019 -0.00005 0.00006 0.00002 0.00096 D19 3.13803 0.00013 -0.00002 -0.00001 -0.00002 3.13800 D20 3.14151 0.00011 0.00000 -0.00023 -0.00023 3.14128 D21 -0.00460 0.00005 0.00003 -0.00030 -0.00027 -0.00487 D22 -0.00579 0.00010 0.00004 -0.00004 0.00000 -0.00579 D23 3.13737 -0.00003 0.00004 -0.00022 -0.00018 3.13719 D24 3.14035 0.00016 0.00001 0.00003 0.00004 3.14039 D25 0.00032 0.00002 0.00001 -0.00015 -0.00014 0.00018 D26 -0.00124 -0.00009 -0.00006 0.00005 -0.00001 -0.00125 D27 -3.13412 -0.00016 -0.00007 0.00015 0.00008 -3.13404 D28 3.13879 0.00004 -0.00006 0.00022 0.00017 3.13895 D29 0.00591 -0.00003 -0.00007 0.00032 0.00025 0.00616 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004683 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-7.550520D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125885 -0.708576 0.225191 2 6 0 0.132842 0.389715 1.045007 3 8 0 1.382728 0.718736 1.497639 4 6 0 2.283849 -0.345052 1.784866 5 6 0 -0.899075 1.269153 1.374834 6 6 0 -2.182097 1.042523 0.897762 7 6 0 -2.452103 -0.060066 0.089841 8 6 0 -1.419857 -0.929359 -0.240295 9 1 0 0.668418 -1.389208 -0.051847 10 1 0 -1.614612 -1.787030 -0.873699 11 1 0 -3.455182 -0.236977 -0.277895 12 1 0 -2.977474 1.729494 1.162286 13 1 0 -0.673935 2.121766 2.003368 14 1 0 3.104384 0.098153 2.346277 15 1 0 1.798956 -1.116702 2.389453 16 1 0 2.684337 -0.796571 0.872146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394733 0.000000 3 O 2.435622 1.369432 0.000000 4 C 2.893364 2.390419 1.423434 0.000000 5 C 2.414728 1.395367 2.350460 3.592324 0.000000 6 C 2.783290 2.409727 3.629417 4.759936 1.387481 7 C 2.418713 2.792236 4.158647 5.038210 2.414523 8 C 1.392762 2.408907 3.686613 4.261471 2.777285 9 H 1.082094 2.157428 2.711931 2.659585 3.399902 10 H 2.141711 3.387217 4.570136 4.934092 3.861106 11 H 3.399959 3.875143 5.241305 6.099438 3.396119 12 H 3.867027 3.388633 4.488369 5.689716 2.139354 13 H 3.387197 2.137603 2.540495 3.857644 1.082909 14 H 3.947715 3.257049 2.017278 1.088527 4.282829 15 H 2.924998 2.617778 2.082645 1.093659 3.741808 16 H 2.885072 2.819092 2.093223 1.094221 4.166623 6 7 8 9 10 6 C 0.000000 7 C 1.393320 0.000000 8 C 2.400938 1.389314 0.000000 9 H 3.865295 3.394752 2.146594 0.000000 10 H 3.386219 2.147605 1.083849 2.458847 0.000000 11 H 2.154074 1.082911 2.150199 4.287518 2.478981 12 H 1.083756 2.151436 3.385692 4.949035 4.285857 13 H 2.159093 3.403506 3.860024 4.284011 4.943791 14 H 5.562096 5.999256 5.311769 3.727890 6.015902 15 H 4.768247 4.947342 4.160701 2.704130 4.769690 16 H 5.202413 5.247614 4.254358 2.295410 4.744464 11 12 13 14 15 11 H 0.000000 12 H 2.483815 0.000000 13 H 4.301530 2.483463 0.000000 14 H 7.072941 6.407192 4.299801 0.000000 15 H 5.957737 5.693949 4.092911 1.783782 0.000000 16 H 6.271318 6.206552 4.590680 1.774834 1.785666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0273426 1.5572643 1.2143077 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7836654088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.01D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000025 -0.000097 -0.000051 Rot= 1.000000 0.000061 -0.000034 0.000009 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) = -346.875131326 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000360761 -0.001450425 0.002059002 2 6 0.000944852 0.002295936 -0.004287098 3 8 -0.001367937 -0.000915434 0.004444855 4 6 0.000783199 0.000074364 -0.002208581 5 6 -0.000002593 0.000001168 -0.000002382 6 6 -0.000000396 -0.000004326 -0.000000758 7 6 -0.000000866 -0.000001365 -0.000003552 8 6 0.000002394 -0.000002270 0.000003886 9 1 -0.000002186 -0.000000295 -0.000001157 10 1 0.000003692 -0.000002470 -0.000000989 11 1 0.000000464 -0.000006023 0.000001756 12 1 -0.000002320 -0.000002648 -0.000000579 13 1 -0.000002859 0.000000879 -0.000001741 14 1 0.000000636 0.000006462 -0.000001661 15 1 0.000001323 0.000004184 -0.000000454 16 1 0.000003357 0.000002263 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.004444855 RMS 0.001108487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003306047 RMS 0.000513857 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 39 out of 43 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= -7.06D-08 DEPred=-7.55D-08 R= 9.35D-01 Trust test= 9.35D-01 RLast= 4.92D-03 DXMaxT set to 6.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00494 0.01817 0.01870 0.02170 0.02205 Eigenvalues --- 0.02301 0.02358 0.02653 0.02695 0.02893 Eigenvalues --- 0.09348 0.10038 0.11418 0.12141 0.12406 Eigenvalues --- 0.13051 0.15478 0.15937 0.18562 0.18784 Eigenvalues --- 0.19322 0.20709 0.21572 0.23119 0.25663 Eigenvalues --- 0.31389 0.32630 0.34077 0.34436 0.35285 Eigenvalues --- 0.35525 0.35678 0.35803 0.35962 0.36372 Eigenvalues --- 0.39062 0.42665 0.44985 0.48043 0.48577 Eigenvalues --- 0.506481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.85334399D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90789 0.08095 0.01115 Iteration 1 RMS(Cart)= 0.00007979 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 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 2.63566 -0.00001 0.00000 0.00000 0.00000 2.63566 R2 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R3 2.04486 0.00000 0.00000 0.00000 0.00000 2.04486 R4 2.58785 0.00000 0.00000 0.00000 0.00000 2.58785 R5 2.63686 -0.00001 0.00000 0.00000 0.00000 2.63687 R6 2.68990 0.00000 0.00000 -0.00001 -0.00001 2.68989 R7 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R8 2.06672 0.00000 0.00000 0.00000 0.00000 2.06671 R9 2.06778 0.00000 0.00000 0.00001 0.00001 2.06778 R10 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R11 2.04640 0.00000 0.00000 0.00000 0.00000 2.04640 R12 2.63299 0.00001 0.00000 0.00000 0.00000 2.63299 R13 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R14 2.62542 0.00001 0.00000 0.00000 0.00000 2.62542 R15 2.04641 0.00000 0.00000 0.00000 0.00000 2.04640 R16 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 A1 2.08705 -0.00003 -0.00001 0.00000 0.00000 2.08705 A2 2.10555 0.00002 0.00000 0.00004 0.00003 2.10558 A3 2.09059 0.00001 0.00001 -0.00004 -0.00003 2.09056 A4 2.15650 0.00000 0.00002 0.00001 0.00003 2.15653 A5 2.09215 0.00006 0.00000 -0.00001 0.00000 2.09214 A6 2.03244 0.00000 -0.00002 0.00000 -0.00003 2.03241 A7 2.05436 0.00001 0.00002 0.00002 0.00004 2.05440 A8 1.85145 0.00000 -0.00001 0.00000 -0.00001 1.85145 A9 1.93710 0.00000 -0.00001 0.00001 0.00000 1.93710 A10 1.95171 0.00000 0.00001 0.00001 0.00001 1.95173 A11 1.91386 0.00000 0.00000 0.00001 0.00001 1.91388 A12 1.89898 0.00000 0.00000 -0.00002 -0.00001 1.89896 A13 1.90948 0.00000 0.00000 -0.00001 0.00000 1.90947 A14 2.09397 -0.00003 0.00000 0.00001 0.00001 2.09398 A15 2.07107 0.00002 0.00000 0.00000 0.00000 2.07107 A16 2.11814 0.00002 0.00000 0.00000 0.00000 2.11814 A17 2.10346 0.00000 0.00000 0.00000 0.00000 2.10346 A18 2.08425 0.00000 0.00000 -0.00001 -0.00001 2.08425 A19 2.09546 0.00000 0.00000 0.00000 0.00001 2.09547 A20 2.08168 0.00001 0.00000 -0.00001 -0.00001 2.08167 A21 2.10097 -0.00001 0.00000 0.00001 0.00000 2.10098 A22 2.10053 -0.00001 0.00000 0.00000 0.00000 2.10054 A23 2.10794 0.00000 0.00000 0.00001 0.00001 2.10795 A24 2.08025 0.00000 0.00000 -0.00001 -0.00001 2.08024 A25 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 D1 -3.08723 -0.00057 0.00004 0.00001 0.00005 -3.08718 D2 -0.01778 0.00048 -0.00001 -0.00003 -0.00004 -0.01782 D3 0.05428 -0.00063 0.00002 0.00003 0.00005 0.05433 D4 3.12373 0.00042 -0.00003 -0.00001 -0.00003 3.12369 D5 0.01303 -0.00019 0.00001 0.00001 0.00002 0.01304 D6 -3.13729 -0.00013 0.00002 -0.00003 -0.00002 -3.13731 D7 -3.12848 -0.00014 0.00002 -0.00001 0.00001 -3.12847 D8 0.00439 -0.00007 0.00003 -0.00005 -0.00002 0.00437 D9 -0.59868 0.00331 0.00000 0.00000 0.00000 -0.59868 D10 2.61278 0.00229 0.00004 0.00004 0.00008 2.61286 D11 0.01089 -0.00047 0.00001 0.00004 0.00004 0.01094 D12 -3.12946 -0.00040 -0.00002 0.00007 0.00005 -3.12941 D13 3.08534 0.00050 -0.00003 0.00000 -0.00003 3.08531 D14 -0.05501 0.00057 -0.00006 0.00003 -0.00003 -0.05503 D15 -2.90755 0.00000 -0.00012 -0.00006 -0.00018 -2.90773 D16 -0.82978 0.00000 -0.00012 -0.00004 -0.00017 -0.82995 D17 1.30784 0.00000 -0.00012 -0.00004 -0.00016 1.30768 D18 0.00096 0.00018 -0.00001 -0.00002 -0.00003 0.00094 D19 3.13800 0.00013 0.00000 -0.00001 -0.00001 3.13799 D20 3.14128 0.00011 0.00002 -0.00006 -0.00003 3.14124 D21 -0.00487 0.00006 0.00003 -0.00005 -0.00002 -0.00489 D22 -0.00579 0.00010 0.00000 0.00000 0.00000 -0.00578 D23 3.13719 -0.00003 0.00002 -0.00005 -0.00003 3.13716 D24 3.14039 0.00016 0.00000 -0.00001 -0.00001 3.14038 D25 0.00018 0.00003 0.00001 -0.00005 -0.00004 0.00014 D26 -0.00125 -0.00009 0.00000 0.00001 0.00000 -0.00125 D27 -3.13404 -0.00016 -0.00001 0.00005 0.00003 -3.13401 D28 3.13895 0.00003 -0.00002 0.00005 0.00003 3.13899 D29 0.00616 -0.00003 -0.00003 0.00009 0.00006 0.00623 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-2.526858D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0821 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3694 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3954 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4234 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0937 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0942 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3875 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3893 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5792 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.6389 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.7819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.5583 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8712 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 116.4502 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7061 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0805 -DE/DX = 0.0 ! ! A9 A(3,4,15) 110.9877 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.8248 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.6563 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.8033 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4051 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.9758 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.6636 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3606 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5194 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.419 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0611 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.2715 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.3769 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3516 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.776 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.1896 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0325 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.8851 -DE/DX = -0.0006 ! ! D2 D(8,1,2,5) -1.0187 -DE/DX = 0.0005 ! ! D3 D(9,1,2,3) 3.1099 -DE/DX = -0.0006 ! ! D4 D(9,1,2,5) 178.9763 -DE/DX = 0.0004 ! ! D5 D(2,1,8,7) 0.7464 -DE/DX = -0.0002 ! ! D6 D(2,1,8,10) -179.7537 -DE/DX = -0.0001 ! ! D7 D(9,1,8,7) -179.2486 -DE/DX = -0.0001 ! ! D8 D(9,1,8,10) 0.2514 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -34.302 -DE/DX = 0.0033 ! ! D10 D(5,2,3,4) 149.7013 -DE/DX = 0.0023 ! ! D11 D(1,2,5,6) 0.624 -DE/DX = -0.0005 ! ! D12 D(1,2,5,13) -179.3047 -DE/DX = -0.0004 ! ! D13 D(3,2,5,6) 176.7771 -DE/DX = 0.0005 ! ! D14 D(3,2,5,13) -3.1516 -DE/DX = 0.0006 ! ! D15 D(2,3,4,14) -166.5905 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -47.543 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 74.9337 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.0552 -DE/DX = 0.0002 ! ! D19 D(2,5,6,12) 179.7943 -DE/DX = 0.0001 ! ! D20 D(13,5,6,7) 179.9819 -DE/DX = 0.0001 ! ! D21 D(13,5,6,12) -0.279 -DE/DX = 0.0001 ! ! D22 D(5,6,7,8) -0.3316 -DE/DX = 0.0001 ! ! D23 D(5,6,7,11) 179.7477 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.931 -DE/DX = 0.0002 ! ! D25 D(12,6,7,11) 0.0103 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.0718 -DE/DX = -0.0001 ! ! D27 D(6,7,8,10) -179.5675 -DE/DX = -0.0002 ! ! D28 D(11,7,8,1) 179.8489 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.3531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03458948 RMS(Int)= 0.01146263 Iteration 2 RMS(Cart)= 0.00124652 RMS(Int)= 0.01143073 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.01143073 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01143073 Iteration 1 RMS(Cart)= 0.01404916 RMS(Int)= 0.00467496 Iteration 2 RMS(Cart)= 0.00573346 RMS(Int)= 0.00520874 Iteration 3 RMS(Cart)= 0.00234212 RMS(Int)= 0.00568618 Iteration 4 RMS(Cart)= 0.00095723 RMS(Int)= 0.00591343 Iteration 5 RMS(Cart)= 0.00039131 RMS(Int)= 0.00601095 Iteration 6 RMS(Cart)= 0.00015998 RMS(Int)= 0.00605155 Iteration 7 RMS(Cart)= 0.00006541 RMS(Int)= 0.00606827 Iteration 8 RMS(Cart)= 0.00002674 RMS(Int)= 0.00607512 Iteration 9 RMS(Cart)= 0.00001093 RMS(Int)= 0.00607793 Iteration 10 RMS(Cart)= 0.00000447 RMS(Int)= 0.00607907 Iteration 11 RMS(Cart)= 0.00000183 RMS(Int)= 0.00607954 Iteration 12 RMS(Cart)= 0.00000075 RMS(Int)= 0.00607973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127615 -0.718003 0.276572 2 6 0 0.123425 0.399569 1.072026 3 8 0 1.360654 0.712711 1.568736 4 6 0 2.288302 -0.351452 1.753026 5 6 0 -0.910986 1.284894 1.376518 6 6 0 -2.185416 1.058496 0.876778 7 6 0 -2.445468 -0.054684 0.079799 8 6 0 -1.413184 -0.937913 -0.212059 9 1 0 0.666041 -1.412587 0.034328 10 1 0 -1.601851 -1.807496 -0.830918 11 1 0 -3.442219 -0.231929 -0.304634 12 1 0 -2.982460 1.752561 1.116720 13 1 0 -0.694103 2.142869 2.000651 14 1 0 3.092520 0.052746 2.365446 15 1 0 1.820262 -1.194515 2.269933 16 1 0 2.707391 -0.695268 0.802011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394538 0.000000 3 O 2.435482 1.369495 0.000000 4 C 2.854984 2.390500 1.423705 0.000000 5 C 2.415605 1.395177 2.350466 3.613147 0.000000 6 C 2.784015 2.408953 3.629462 4.771784 1.387505 7 C 2.418916 2.791070 4.158413 5.029547 2.414661 8 C 1.392770 2.408090 3.686457 4.231607 2.777886 9 H 1.082137 2.157582 2.711787 2.590687 3.400720 10 H 2.141705 3.386578 4.570144 4.891842 3.861728 11 H 3.400098 3.873990 5.241131 6.089920 3.396199 12 H 3.867773 3.388082 4.488680 5.710752 2.139442 13 H 3.387911 2.137707 2.540459 3.895857 1.082913 14 H 3.914936 3.257108 2.017340 1.088669 4.303978 15 H 2.827504 2.618271 2.083369 1.094080 3.795441 16 H 2.883377 2.819301 2.093793 1.094657 4.164583 6 7 8 9 10 6 C 0.000000 7 C 1.393546 0.000000 8 C 2.401574 1.389563 0.000000 9 H 3.866107 3.395211 2.146904 0.000000 10 H 3.386840 2.147894 1.083862 2.459255 0.000000 11 H 2.154178 1.082921 2.150341 4.287966 2.479181 12 H 1.083779 2.151673 3.386286 4.949878 4.286418 13 H 2.159392 3.403849 3.860619 4.284587 4.944408 14 H 5.575328 5.992081 5.284535 3.670029 5.976149 15 H 4.802332 4.928727 4.084275 2.525413 4.658527 16 H 5.198158 5.242509 4.250453 2.295865 4.740578 11 12 13 14 15 11 H 0.000000 12 H 2.483914 0.000000 13 H 4.301877 2.483999 0.000000 14 H 7.064926 6.430713 4.340531 0.000000 15 H 5.937059 5.751633 4.187204 1.784215 0.000000 16 H 6.265545 6.202041 4.589327 1.775437 1.786349 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0299492 1.5644983 1.2130953 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9449276445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.91D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000175 -0.000796 0.026419 Rot= 0.999997 0.000711 0.002117 0.000665 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875832237 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000179663 -0.000755402 0.000708444 2 6 0.002128005 -0.000425771 -0.000782579 3 8 -0.001746206 -0.001329170 0.002977042 4 6 0.000710009 0.000786333 -0.001593863 5 6 -0.000222035 0.001076034 -0.001078072 6 6 0.000561680 0.000011294 0.000161451 7 6 0.000055690 -0.000526749 -0.000093386 8 6 -0.000601619 0.000471785 -0.000086091 9 1 -0.000462830 0.000210494 -0.000191024 10 1 -0.000013838 0.000000644 0.000041116 11 1 0.000025349 0.000013289 -0.000028482 12 1 0.000036633 -0.000033207 0.000043134 13 1 -0.000033816 0.000030084 -0.000023673 14 1 -0.000181878 0.000060849 -0.000086406 15 1 0.000253156 0.000237316 -0.000002029 16 1 -0.000328638 0.000172177 0.000034416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002977042 RMS 0.000763349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002396663 RMS 0.000563296 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 40 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00494 0.01817 0.01870 0.02170 0.02204 Eigenvalues --- 0.02301 0.02358 0.02654 0.02695 0.02894 Eigenvalues --- 0.09348 0.10038 0.11415 0.12141 0.12406 Eigenvalues --- 0.13050 0.15477 0.15937 0.18559 0.18791 Eigenvalues --- 0.19327 0.20710 0.21572 0.23131 0.25662 Eigenvalues --- 0.31389 0.32628 0.34077 0.34436 0.35285 Eigenvalues --- 0.35525 0.35678 0.35803 0.35962 0.36372 Eigenvalues --- 0.39057 0.42670 0.44978 0.48041 0.48578 Eigenvalues --- 0.506411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.66810732D-04 EMin= 4.93936667D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02020743 RMS(Int)= 0.00032023 Iteration 2 RMS(Cart)= 0.00039536 RMS(Int)= 0.00004615 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004615 Iteration 1 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63529 0.00046 0.00000 0.00034 0.00036 2.63565 R2 2.63195 0.00036 0.00000 0.00145 0.00145 2.63340 R3 2.04494 -0.00043 0.00000 -0.00095 -0.00095 2.04399 R4 2.58797 -0.00070 0.00000 -0.00362 -0.00362 2.58435 R5 2.63650 0.00041 0.00000 0.00233 0.00234 2.63884 R6 2.69041 -0.00086 0.00000 -0.00312 -0.00312 2.68730 R7 2.05729 -0.00016 0.00000 -0.00070 -0.00070 2.05659 R8 2.06751 -0.00029 0.00000 -0.00039 -0.00039 2.06712 R9 2.06860 -0.00021 0.00000 -0.00084 -0.00084 2.06776 R10 2.62200 -0.00042 0.00000 -0.00189 -0.00189 2.62011 R11 2.04641 0.00000 0.00000 -0.00002 -0.00002 2.04639 R12 2.63342 0.00003 0.00000 0.00080 0.00079 2.63421 R13 2.04804 -0.00004 0.00000 -0.00009 -0.00009 2.04796 R14 2.62589 -0.00059 0.00000 -0.00199 -0.00201 2.62389 R15 2.04642 -0.00002 0.00000 -0.00008 -0.00008 2.04635 R16 2.04820 -0.00002 0.00000 -0.00006 -0.00006 2.04814 A1 2.08612 0.00002 0.00000 0.00020 0.00022 2.08633 A2 2.10604 0.00028 0.00000 0.00209 0.00208 2.10812 A3 2.09103 -0.00030 0.00000 -0.00228 -0.00229 2.08874 A4 2.15647 0.00174 0.00000 0.00739 0.00720 2.16367 A5 2.09388 -0.00048 0.00000 -0.00208 -0.00222 2.09166 A6 2.03260 -0.00127 0.00000 -0.00600 -0.00617 2.02643 A7 2.05407 0.00179 0.00000 0.00621 0.00621 2.06028 A8 1.85108 -0.00018 0.00000 -0.00102 -0.00102 1.85006 A9 1.93734 0.00025 0.00000 0.00114 0.00114 1.93848 A10 1.95170 -0.00040 0.00000 -0.00129 -0.00129 1.95041 A11 1.91382 -0.00002 0.00000 -0.00076 -0.00076 1.91306 A12 1.89919 0.00023 0.00000 0.00159 0.00159 1.90078 A13 1.90945 0.00012 0.00000 0.00032 0.00032 1.90977 A14 2.09307 0.00016 0.00000 0.00121 0.00121 2.09428 A15 2.07151 -0.00004 0.00000 -0.00083 -0.00084 2.07067 A16 2.11860 -0.00013 0.00000 -0.00036 -0.00037 2.11823 A17 2.10334 0.00025 0.00000 0.00068 0.00067 2.10402 A18 2.08433 -0.00015 0.00000 -0.00042 -0.00041 2.08392 A19 2.09549 -0.00010 0.00000 -0.00025 -0.00025 2.09524 A20 2.08200 -0.00013 0.00000 -0.00112 -0.00115 2.08085 A21 2.10079 0.00008 0.00000 0.00046 0.00046 2.10126 A22 2.10038 0.00005 0.00000 0.00069 0.00069 2.10107 A23 2.10791 0.00017 0.00000 0.00124 0.00123 2.10914 A24 2.08021 -0.00008 0.00000 -0.00129 -0.00129 2.07892 A25 2.09505 -0.00009 0.00000 0.00005 0.00006 2.09511 D1 -3.11318 0.00008 0.00000 0.01665 0.01676 -3.09642 D2 0.00384 -0.00014 0.00000 -0.01832 -0.01831 -0.01447 D3 0.02578 0.00003 0.00000 0.01886 0.01895 0.04473 D4 -3.14039 -0.00019 0.00000 -0.01611 -0.01611 3.12668 D5 0.00422 0.00000 0.00000 0.00619 0.00622 0.01044 D6 3.14012 0.00003 0.00000 0.00604 0.00605 -3.13702 D7 -3.13476 0.00005 0.00000 0.00399 0.00404 -3.13072 D8 0.00114 0.00008 0.00000 0.00384 0.00387 0.00501 D9 -0.44909 0.00220 0.00000 0.00000 0.00000 -0.44909 D10 2.71628 0.00240 0.00000 0.03379 0.03383 2.75011 D11 -0.01054 0.00018 0.00000 0.01955 0.01952 0.00898 D12 3.13550 0.00011 0.00000 0.01494 0.01489 -3.13279 D13 3.10817 0.00002 0.00000 -0.01282 -0.01268 3.09549 D14 -0.02897 -0.00005 0.00000 -0.01743 -0.01731 -0.04628 D15 -2.90769 -0.00021 0.00000 -0.04129 -0.04129 -2.94898 D16 -0.83007 -0.00020 0.00000 -0.04220 -0.04220 -0.87227 D17 1.30768 -0.00015 0.00000 -0.04189 -0.04189 1.26579 D18 0.00928 -0.00008 0.00000 -0.00856 -0.00854 0.00074 D19 -3.13937 -0.00008 0.00000 -0.00569 -0.00569 3.13812 D20 -3.13689 0.00000 0.00000 -0.00382 -0.00378 -3.14067 D21 -0.00236 -0.00001 0.00000 -0.00095 -0.00093 -0.00329 D22 -0.00127 -0.00006 0.00000 -0.00355 -0.00357 -0.00484 D23 3.13588 0.00003 0.00000 0.00231 0.00230 3.13818 D24 -3.13576 -0.00005 0.00000 -0.00643 -0.00643 3.14100 D25 0.00139 0.00003 0.00000 -0.00057 -0.00056 0.00083 D26 -0.00551 0.00010 0.00000 0.00473 0.00472 -0.00079 D27 -3.14136 0.00006 0.00000 0.00488 0.00490 -3.13646 D28 3.14052 0.00001 0.00000 -0.00113 -0.00114 3.13937 D29 0.00467 -0.00002 0.00000 -0.00098 -0.00096 0.00370 Item Value Threshold Converged? Maximum Force 0.001788 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.071550 0.001800 NO RMS Displacement 0.020172 0.001200 NO Predicted change in Energy=-8.428778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133958 -0.726298 0.281277 2 6 0 0.116673 0.380777 1.091728 3 8 0 1.350340 0.701407 1.587239 4 6 0 2.296190 -0.346974 1.756075 5 6 0 -0.914024 1.277103 1.381967 6 6 0 -2.185450 1.059548 0.873501 7 6 0 -2.447742 -0.050509 0.072186 8 6 0 -1.418200 -0.936011 -0.217410 9 1 0 0.656293 -1.422734 0.035487 10 1 0 -1.606249 -1.800843 -0.843017 11 1 0 -3.442447 -0.219631 -0.320994 12 1 0 -2.978972 1.759576 1.107504 13 1 0 -0.695798 2.134480 2.006433 14 1 0 3.114457 0.077516 2.334561 15 1 0 1.858124 -1.187633 2.301924 16 1 0 2.686059 -0.699775 0.796473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394726 0.000000 3 O 2.438651 1.367577 0.000000 4 C 2.867845 2.391917 1.422055 0.000000 5 C 2.415292 1.396416 2.345401 3.617050 0.000000 6 C 2.783630 2.410006 3.624845 4.779366 1.386504 7 C 2.419506 2.793153 4.157667 5.042645 2.414617 8 C 1.393537 2.409068 3.688185 4.247151 2.776702 9 H 1.081635 2.158584 2.720590 2.609012 3.401180 10 H 2.141571 3.386911 4.572617 4.908976 3.860503 11 H 3.400815 3.876030 5.240274 6.104292 3.396059 12 H 3.867341 3.388858 4.482500 5.717126 2.138253 13 H 3.387607 2.138287 2.533003 3.895162 1.082901 14 H 3.926104 3.259341 2.014904 1.088301 4.309884 15 H 2.874758 2.637637 2.082568 1.093873 3.821786 16 H 2.866814 2.802947 2.091117 1.094214 4.148668 6 7 8 9 10 6 C 0.000000 7 C 1.393962 0.000000 8 C 2.400211 1.388502 0.000000 9 H 3.865165 3.394022 2.145782 0.000000 10 H 3.385815 2.146946 1.083828 2.456387 0.000000 11 H 2.154799 1.082880 2.149769 4.286515 2.478783 12 H 1.083732 2.151859 3.384908 4.948887 4.285498 13 H 2.158258 3.403645 3.859437 4.285622 4.943183 14 H 5.584630 6.006063 5.299506 3.684977 5.992520 15 H 4.841561 4.980489 4.140610 2.576122 4.718958 16 H 5.180034 5.225137 4.234230 2.285107 4.724848 11 12 13 14 15 11 H 0.000000 12 H 2.484487 0.000000 13 H 4.301492 2.482239 0.000000 14 H 7.080484 6.439322 4.342443 0.000000 15 H 5.992727 5.788798 4.200746 1.783266 0.000000 16 H 6.248028 6.183666 4.575365 1.775788 1.786019 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0470017 1.5603422 1.2101157 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8808662586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.92D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.001264 -0.001821 0.007442 Rot= 0.999998 -0.001391 0.001098 0.000091 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.875911731 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000334663 -0.001148468 0.001801101 2 6 0.000973280 0.002092673 -0.003715318 3 8 -0.001115097 -0.001154333 0.003790053 4 6 0.000541223 0.000286214 -0.001796699 5 6 -0.000076882 -0.000068774 0.000026276 6 6 0.000006197 -0.000017540 0.000025221 7 6 -0.000037061 0.000041550 -0.000062517 8 6 0.000024865 -0.000015361 0.000052533 9 1 -0.000024132 -0.000052409 0.000004254 10 1 0.000005582 0.000008252 -0.000043841 11 1 -0.000005147 -0.000019211 0.000031794 12 1 -0.000012017 0.000015428 0.000008962 13 1 0.000003476 0.000027949 -0.000022655 14 1 0.000021738 0.000008559 -0.000007653 15 1 -0.000010570 -0.000009629 -0.000036055 16 1 0.000039209 0.000005101 -0.000055458 ------------------------------------------------------------------- Cartesian Forces: Max 0.003790053 RMS 0.000961625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002853379 RMS 0.000444860 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 40 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.95D-05 DEPred=-8.43D-05 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 9.60D-02 DXNew= 1.0624D+00 2.8802D-01 Trust test= 9.43D-01 RLast= 9.60D-02 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.01814 0.01864 0.02168 0.02203 Eigenvalues --- 0.02303 0.02355 0.02658 0.02704 0.02897 Eigenvalues --- 0.09351 0.10044 0.11419 0.12122 0.12403 Eigenvalues --- 0.13040 0.15472 0.15938 0.18548 0.18781 Eigenvalues --- 0.19317 0.20697 0.21569 0.23141 0.25900 Eigenvalues --- 0.31449 0.32689 0.34101 0.34434 0.35279 Eigenvalues --- 0.35524 0.35678 0.35803 0.35981 0.36365 Eigenvalues --- 0.39025 0.42673 0.45004 0.48056 0.48626 Eigenvalues --- 0.506531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.82089958D-07 EMin= 5.17085494D-03 Quartic linear search produced a step of -0.04529. Iteration 1 RMS(Cart)= 0.00232796 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 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 2.63565 -0.00003 -0.00002 0.00000 -0.00001 2.63564 R2 2.63340 0.00000 -0.00007 0.00007 0.00001 2.63341 R3 2.04399 0.00002 0.00004 0.00000 0.00004 2.04404 R4 2.58435 0.00001 0.00016 -0.00014 0.00002 2.58437 R5 2.63884 0.00004 -0.00011 0.00016 0.00006 2.63890 R6 2.68730 -0.00005 0.00014 -0.00020 -0.00006 2.68723 R7 2.05659 0.00002 0.00003 0.00005 0.00008 2.05667 R8 2.06712 -0.00001 0.00002 -0.00009 -0.00007 2.06705 R9 2.06776 0.00006 0.00004 0.00015 0.00019 2.06795 R10 2.62011 0.00001 0.00009 -0.00008 0.00001 2.62012 R11 2.04639 0.00001 0.00000 0.00003 0.00003 2.04642 R12 2.63421 0.00001 -0.00004 0.00003 0.00000 2.63420 R13 2.04796 0.00002 0.00000 0.00005 0.00005 2.04801 R14 2.62389 0.00004 0.00009 -0.00002 0.00007 2.62396 R15 2.04635 0.00000 0.00000 -0.00002 -0.00002 2.04633 R16 2.04814 0.00002 0.00000 0.00004 0.00005 2.04818 A1 2.08633 -0.00001 -0.00001 0.00007 0.00006 2.08639 A2 2.10812 0.00005 -0.00009 0.00039 0.00029 2.10841 A3 2.08874 -0.00003 0.00010 -0.00045 -0.00035 2.08839 A4 2.16367 -0.00010 -0.00033 -0.00005 -0.00037 2.16330 A5 2.09166 0.00002 0.00010 -0.00026 -0.00015 2.09152 A6 2.02643 0.00013 0.00028 0.00026 0.00054 2.02697 A7 2.06028 -0.00018 -0.00028 -0.00032 -0.00060 2.05968 A8 1.85006 0.00000 0.00005 0.00011 0.00016 1.85022 A9 1.93848 0.00000 -0.00005 0.00018 0.00013 1.93861 A10 1.95041 -0.00002 0.00006 -0.00039 -0.00033 1.95009 A11 1.91306 0.00003 0.00003 0.00016 0.00020 1.91325 A12 1.90078 -0.00002 -0.00007 -0.00011 -0.00018 1.90060 A13 1.90977 0.00000 -0.00001 0.00004 0.00002 1.90979 A14 2.09428 0.00000 -0.00006 0.00016 0.00011 2.09439 A15 2.07067 0.00001 0.00004 0.00000 0.00004 2.07071 A16 2.11823 -0.00001 0.00002 -0.00017 -0.00015 2.11808 A17 2.10402 -0.00001 -0.00003 0.00006 0.00003 2.10405 A18 2.08392 0.00000 0.00002 -0.00007 -0.00006 2.08386 A19 2.09524 0.00001 0.00001 0.00001 0.00002 2.09527 A20 2.08085 -0.00002 0.00005 -0.00019 -0.00013 2.08072 A21 2.10126 0.00001 -0.00002 0.00010 0.00008 2.10134 A22 2.10107 0.00001 -0.00003 0.00009 0.00005 2.10113 A23 2.10914 0.00002 -0.00006 0.00014 0.00009 2.10923 A24 2.07892 -0.00001 0.00006 -0.00011 -0.00006 2.07887 A25 2.09511 -0.00001 0.00000 -0.00003 -0.00003 2.09507 D1 -3.09642 -0.00052 -0.00076 0.00018 -0.00058 -3.09700 D2 -0.01447 0.00042 0.00083 -0.00078 0.00004 -0.01443 D3 0.04473 -0.00055 -0.00086 0.00098 0.00012 0.04485 D4 3.12668 0.00039 0.00073 0.00002 0.00075 3.12743 D5 0.01044 -0.00017 -0.00028 0.00017 -0.00011 0.01032 D6 -3.13702 -0.00012 -0.00027 -0.00031 -0.00058 -3.13760 D7 -3.13072 -0.00014 -0.00018 -0.00062 -0.00081 -3.13153 D8 0.00501 -0.00009 -0.00018 -0.00110 -0.00128 0.00373 D9 -0.44909 0.00285 0.00000 0.00000 0.00000 -0.44909 D10 2.75011 0.00195 -0.00153 0.00095 -0.00059 2.74952 D11 0.00898 -0.00041 -0.00088 0.00106 0.00017 0.00915 D12 -3.13279 -0.00034 -0.00067 0.00145 0.00078 -3.13201 D13 3.09549 0.00044 0.00057 0.00016 0.00073 3.09622 D14 -0.04628 0.00052 0.00078 0.00055 0.00133 -0.04494 D15 -2.94898 0.00000 0.00187 0.00359 0.00546 -2.94352 D16 -0.87227 0.00004 0.00191 0.00395 0.00587 -0.86640 D17 1.26579 0.00004 0.00190 0.00386 0.00576 1.27155 D18 0.00074 0.00015 0.00039 -0.00071 -0.00032 0.00042 D19 3.13812 0.00011 0.00026 -0.00034 -0.00008 3.13804 D20 -3.14067 0.00008 0.00017 -0.00112 -0.00095 3.14157 D21 -0.00329 0.00003 0.00004 -0.00075 -0.00071 -0.00400 D22 -0.00484 0.00009 0.00016 0.00009 0.00025 -0.00459 D23 3.13818 -0.00003 -0.00010 -0.00042 -0.00052 3.13766 D24 3.14100 0.00014 0.00029 -0.00028 0.00001 3.14100 D25 0.00083 0.00001 0.00003 -0.00079 -0.00076 0.00007 D26 -0.00079 -0.00008 -0.00021 0.00018 -0.00003 -0.00082 D27 -3.13646 -0.00014 -0.00022 0.00067 0.00044 -3.13602 D28 3.13937 0.00005 0.00005 0.00069 0.00074 3.14011 D29 0.00370 -0.00001 0.00004 0.00117 0.00121 0.00491 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.009934 0.001800 NO RMS Displacement 0.002328 0.001200 NO Predicted change in Energy=-5.183874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133591 -0.725919 0.281577 2 6 0 0.117112 0.381643 1.091327 3 8 0 1.350973 0.702011 1.586553 4 6 0 2.295768 -0.347238 1.755628 5 6 0 -0.913818 1.277816 1.381359 6 6 0 -2.185425 1.059560 0.873633 7 6 0 -2.447734 -0.050897 0.072879 8 6 0 -1.417944 -0.936208 -0.216593 9 1 0 0.656372 -1.422884 0.036253 10 1 0 -1.605813 -1.801176 -0.842110 11 1 0 -3.442662 -0.220865 -0.319346 12 1 0 -2.979032 1.759536 1.107630 13 1 0 -0.695555 2.136050 2.004666 14 1 0 3.112061 0.074935 2.338656 15 1 0 1.855321 -1.189708 2.296666 16 1 0 2.689262 -0.696657 0.796155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394719 0.000000 3 O 2.438417 1.367588 0.000000 4 C 2.866707 2.391464 1.422022 0.000000 5 C 2.415208 1.396446 2.345833 3.616948 0.000000 6 C 2.783611 2.410112 3.625218 4.778921 1.386509 7 C 2.419601 2.793342 4.157914 5.041852 2.414643 8 C 1.393541 2.409104 3.688089 4.245962 2.776598 9 H 1.081658 2.158772 2.720492 2.607850 3.401262 10 H 2.141561 3.386938 4.572410 4.907597 3.860423 11 H 3.400902 3.876210 5.240523 6.103365 3.396100 12 H 3.867349 3.388948 4.482931 5.716810 2.138246 13 H 3.387581 2.138354 2.533685 3.895734 1.082919 14 H 3.925201 3.258776 2.015023 1.088341 4.309413 15 H 2.869052 2.635025 2.082601 1.093834 3.820287 16 H 2.869520 2.804605 2.090937 1.094312 4.150083 6 7 8 9 10 6 C 0.000000 7 C 1.393961 0.000000 8 C 2.400148 1.388538 0.000000 9 H 3.865170 3.393989 2.145594 0.000000 10 H 3.385784 2.146978 1.083852 2.456035 0.000000 11 H 2.154839 1.082872 2.149827 4.286418 2.478847 12 H 1.083759 2.151896 3.384908 4.948920 4.285544 13 H 2.158189 3.403626 3.859353 4.285833 4.943121 14 H 5.583828 6.005073 5.298363 3.684417 5.991277 15 H 4.838580 4.975781 4.134610 2.569303 4.712245 16 H 5.181976 5.227701 4.237001 2.288558 4.727741 11 12 13 14 15 11 H 0.000000 12 H 2.484593 0.000000 13 H 4.301474 2.482077 0.000000 14 H 7.079327 6.438535 4.342543 0.000000 15 H 5.987554 5.786434 4.201535 1.783390 0.000000 16 H 6.250696 6.185423 4.576211 1.775788 1.786083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0464257 1.5605979 1.2102801 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8880632234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.92D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000045 -0.000120 -0.000091 Rot= 1.000000 0.000128 -0.000071 0.000009 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) = -346.875912231 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000390623 -0.001205298 0.001777198 2 6 0.000946006 0.002051919 -0.003720962 3 8 -0.001217266 -0.001141170 0.003815185 4 6 0.000660292 0.000304102 -0.001858807 5 6 -0.000001358 -0.000009236 0.000011280 6 6 -0.000002466 0.000000132 0.000002001 7 6 0.000000440 0.000002428 -0.000006948 8 6 -0.000001319 0.000004375 0.000008785 9 1 -0.000007148 0.000000588 -0.000005621 10 1 0.000000777 0.000004195 -0.000010688 11 1 -0.000000938 -0.000002402 0.000005249 12 1 0.000000990 0.000002106 0.000006721 13 1 -0.000000076 -0.000000640 0.000003989 14 1 0.000002488 0.000000525 -0.000009339 15 1 0.000003556 -0.000004365 -0.000006778 16 1 0.000006646 -0.000007260 -0.000011267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003815185 RMS 0.000968665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002823815 RMS 0.000438877 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 40 out of 43 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= -5.00D-07 DEPred=-5.18D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.05D-02 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00589 0.01771 0.01848 0.02163 0.02205 Eigenvalues --- 0.02300 0.02352 0.02632 0.02696 0.02888 Eigenvalues --- 0.09345 0.10004 0.11382 0.12061 0.12387 Eigenvalues --- 0.12938 0.15466 0.15936 0.18549 0.18791 Eigenvalues --- 0.19332 0.20695 0.21570 0.23114 0.25726 Eigenvalues --- 0.31364 0.32551 0.33958 0.34432 0.35278 Eigenvalues --- 0.35526 0.35678 0.35804 0.35958 0.36367 Eigenvalues --- 0.39075 0.42645 0.45015 0.48074 0.48611 Eigenvalues --- 0.506771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.29577922D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95826 0.04174 Iteration 1 RMS(Cart)= 0.00032814 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000022 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 2.63564 -0.00001 0.00000 -0.00001 -0.00001 2.63563 R2 2.63341 0.00000 0.00000 -0.00001 -0.00001 2.63341 R3 2.04404 0.00000 0.00000 -0.00001 -0.00001 2.04403 R4 2.58437 0.00001 0.00000 0.00005 0.00005 2.58441 R5 2.63890 -0.00001 0.00000 0.00000 -0.00001 2.63889 R6 2.68723 0.00000 0.00000 -0.00001 -0.00001 2.68722 R7 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R8 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R9 2.06795 0.00001 -0.00001 0.00004 0.00003 2.06798 R10 2.62012 0.00000 0.00000 0.00001 0.00001 2.62013 R11 2.04642 0.00000 0.00000 0.00000 0.00000 2.04642 R12 2.63420 0.00001 0.00000 0.00000 0.00000 2.63421 R13 2.04801 0.00000 0.00000 0.00001 0.00000 2.04801 R14 2.62396 0.00001 0.00000 0.00000 0.00000 2.62396 R15 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R16 2.04818 0.00000 0.00000 0.00001 0.00001 2.04820 A1 2.08639 -0.00002 0.00000 0.00000 0.00000 2.08638 A2 2.10841 0.00002 -0.00001 0.00007 0.00006 2.10846 A3 2.08839 0.00000 0.00001 -0.00007 -0.00005 2.08834 A4 2.16330 -0.00001 0.00002 -0.00002 -0.00001 2.16329 A5 2.09152 0.00004 0.00001 -0.00001 0.00000 2.09151 A6 2.02697 0.00001 -0.00002 0.00004 0.00002 2.02699 A7 2.05968 0.00000 0.00003 -0.00004 -0.00002 2.05966 A8 1.85022 0.00000 -0.00001 -0.00002 -0.00003 1.85019 A9 1.93861 0.00001 -0.00001 0.00002 0.00002 1.93863 A10 1.95009 0.00001 0.00001 0.00004 0.00006 1.95014 A11 1.91325 0.00000 -0.00001 0.00005 0.00005 1.91330 A12 1.90060 -0.00001 0.00001 -0.00007 -0.00006 1.90054 A13 1.90979 -0.00001 0.00000 -0.00003 -0.00003 1.90976 A14 2.09439 -0.00002 0.00000 0.00001 0.00001 2.09440 A15 2.07071 0.00001 0.00000 0.00000 0.00000 2.07071 A16 2.11808 0.00001 0.00001 -0.00002 -0.00001 2.11807 A17 2.10405 0.00000 0.00000 0.00000 0.00000 2.10404 A18 2.08386 0.00000 0.00000 -0.00002 -0.00002 2.08384 A19 2.09527 0.00000 0.00000 0.00002 0.00002 2.09529 A20 2.08072 0.00001 0.00001 -0.00002 -0.00001 2.08071 A21 2.10134 0.00000 0.00000 0.00003 0.00002 2.10136 A22 2.10113 -0.00001 0.00000 -0.00001 -0.00001 2.10112 A23 2.10923 0.00000 0.00000 0.00002 0.00002 2.10924 A24 2.07887 0.00000 0.00000 -0.00001 -0.00001 2.07886 A25 2.09507 0.00000 0.00000 -0.00001 -0.00001 2.09507 D1 -3.09700 -0.00050 0.00002 -0.00014 -0.00012 -3.09712 D2 -0.01443 0.00041 0.00000 0.00004 0.00004 -0.01439 D3 0.04485 -0.00054 0.00000 -0.00008 -0.00008 0.04477 D4 3.12743 0.00036 -0.00003 0.00011 0.00008 3.12751 D5 0.01032 -0.00017 0.00000 -0.00002 -0.00002 0.01031 D6 -3.13760 -0.00011 0.00002 -0.00012 -0.00009 -3.13770 D7 -3.13153 -0.00012 0.00003 -0.00009 -0.00005 -3.13158 D8 0.00373 -0.00006 0.00005 -0.00019 -0.00013 0.00360 D9 -0.44909 0.00282 0.00000 0.00000 0.00000 -0.44909 D10 2.74952 0.00195 0.00002 -0.00018 -0.00015 2.74937 D11 0.00915 -0.00041 -0.00001 -0.00005 -0.00005 0.00910 D12 -3.13201 -0.00034 -0.00003 0.00006 0.00003 -3.13198 D13 3.09622 0.00043 -0.00003 0.00012 0.00009 3.09631 D14 -0.04494 0.00049 -0.00006 0.00023 0.00017 -0.04477 D15 -2.94352 -0.00001 -0.00023 -0.00065 -0.00088 -2.94439 D16 -0.86640 0.00000 -0.00024 -0.00058 -0.00083 -0.86723 D17 1.27155 0.00000 -0.00024 -0.00057 -0.00081 1.27074 D18 0.00042 0.00016 0.00001 0.00003 0.00005 0.00046 D19 3.13804 0.00011 0.00000 0.00003 0.00003 3.13807 D20 3.14157 0.00009 0.00004 -0.00008 -0.00004 3.14153 D21 -0.00400 0.00005 0.00003 -0.00008 -0.00005 -0.00405 D22 -0.00459 0.00009 -0.00001 -0.00001 -0.00002 -0.00461 D23 3.13766 -0.00003 0.00002 -0.00015 -0.00012 3.13754 D24 3.14100 0.00013 0.00000 -0.00001 -0.00001 3.14100 D25 0.00007 0.00002 0.00003 -0.00014 -0.00011 -0.00004 D26 -0.00082 -0.00008 0.00000 0.00001 0.00001 -0.00082 D27 -3.13602 -0.00014 -0.00002 0.00010 0.00008 -3.13594 D28 3.14011 0.00003 -0.00003 0.00014 0.00011 3.14022 D29 0.00491 -0.00003 -0.00005 0.00024 0.00019 0.00510 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.326726D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3676 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3964 -DE/DX = 0.0 ! ! R6 R(3,4) 1.422 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0883 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0943 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3865 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3885 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5413 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.8028 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.6559 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.948 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.835 -DE/DX = 0.0 ! ! A6 A(3,2,5) 116.137 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.011 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.0097 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.0742 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.7317 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.6213 -DE/DX = 0.0 ! ! A12 A(14,4,16) 108.8963 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4231 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.9997 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.643 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3573 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5531 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.3966 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0499 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.2165 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.3977 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.3858 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.8497 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.1104 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0389 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.4453 -DE/DX = -0.0005 ! ! D2 D(8,1,2,5) -0.8266 -DE/DX = 0.0004 ! ! D3 D(9,1,2,3) 2.5698 -DE/DX = -0.0005 ! ! D4 D(9,1,2,5) 179.1885 -DE/DX = 0.0004 ! ! D5 D(2,1,8,7) 0.5916 -DE/DX = -0.0002 ! ! D6 D(2,1,8,10) -179.7715 -DE/DX = -0.0001 ! ! D7 D(9,1,8,7) -179.4233 -DE/DX = -0.0001 ! ! D8 D(9,1,8,10) 0.2136 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -25.731 -DE/DX = 0.0028 ! ! D10 D(5,2,3,4) 157.5361 -DE/DX = 0.0019 ! ! D11 D(1,2,5,6) 0.5244 -DE/DX = -0.0004 ! ! D12 D(1,2,5,13) -179.451 -DE/DX = -0.0003 ! ! D13 D(3,2,5,6) 177.4002 -DE/DX = 0.0004 ! ! D14 D(3,2,5,13) -2.5752 -DE/DX = 0.0005 ! ! D15 D(2,3,4,14) -168.6512 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -49.6413 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 72.8546 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.0239 -DE/DX = 0.0002 ! ! D19 D(2,5,6,12) 179.7963 -DE/DX = 0.0001 ! ! D20 D(13,5,6,7) 179.9986 -DE/DX = 0.0001 ! ! D21 D(13,5,6,12) -0.229 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2628 -DE/DX = 0.0001 ! ! D23 D(5,6,7,11) 179.775 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.9663 -DE/DX = 0.0001 ! ! D25 D(12,6,7,11) 0.004 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.0471 -DE/DX = -0.0001 ! ! D27 D(6,7,8,10) -179.6807 -DE/DX = -0.0001 ! ! D28 D(11,7,8,1) 179.9152 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.2816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03398303 RMS(Int)= 0.01146172 Iteration 2 RMS(Cart)= 0.00128404 RMS(Int)= 0.01142914 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.01142914 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01142914 Iteration 1 RMS(Cart)= 0.01381943 RMS(Int)= 0.00467273 Iteration 2 RMS(Cart)= 0.00564205 RMS(Int)= 0.00520624 Iteration 3 RMS(Cart)= 0.00230443 RMS(Int)= 0.00568318 Iteration 4 RMS(Cart)= 0.00094155 RMS(Int)= 0.00591009 Iteration 5 RMS(Cart)= 0.00038476 RMS(Int)= 0.00600742 Iteration 6 RMS(Cart)= 0.00015724 RMS(Int)= 0.00604792 Iteration 7 RMS(Cart)= 0.00006426 RMS(Int)= 0.00606459 Iteration 8 RMS(Cart)= 0.00002626 RMS(Int)= 0.00607142 Iteration 9 RMS(Cart)= 0.00001073 RMS(Int)= 0.00607422 Iteration 10 RMS(Cart)= 0.00000439 RMS(Int)= 0.00607536 Iteration 11 RMS(Cart)= 0.00000179 RMS(Int)= 0.00607583 Iteration 12 RMS(Cart)= 0.00000073 RMS(Int)= 0.00607602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139210 -0.739554 0.330552 2 6 0 0.107953 0.385073 1.117307 3 8 0 1.328051 0.686597 1.656734 4 6 0 2.301249 -0.348259 1.726421 5 6 0 -0.922730 1.288757 1.383262 6 6 0 -2.185746 1.074355 0.852874 7 6 0 -2.441404 -0.044666 0.061670 8 6 0 -1.415035 -0.945415 -0.190858 9 1 0 0.647044 -1.451675 0.118993 10 1 0 -1.599574 -1.820681 -0.802923 11 1 0 -3.430025 -0.212209 -0.347222 12 1 0 -2.978469 1.782768 1.063407 13 1 0 -0.710474 2.150924 2.003213 14 1 0 3.100696 0.034106 2.358460 15 1 0 1.881043 -1.254441 2.173282 16 1 0 2.711926 -0.585678 0.739761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394582 0.000000 3 O 2.438344 1.367676 0.000000 4 C 2.838556 2.391514 1.422285 0.000000 5 C 2.415812 1.396311 2.345933 3.632027 0.000000 6 C 2.784133 2.409583 3.625372 4.787488 1.386539 7 C 2.419766 2.792538 4.157857 5.035506 2.414745 8 C 1.393548 2.408524 3.688032 4.224135 2.777003 9 H 1.081697 2.158910 2.720409 2.556902 3.401843 10 H 2.141557 3.386485 4.572455 4.876682 3.860846 11 H 3.401019 3.875419 5.240513 6.096392 3.396174 12 H 3.867890 3.388577 4.483274 5.732040 2.138321 13 H 3.388067 2.138430 2.533750 3.923392 1.082923 14 H 3.899737 3.258856 2.015051 1.088481 4.325866 15 H 2.782478 2.635704 2.083326 1.094269 3.866928 16 H 2.884460 2.804563 2.091562 1.094770 4.139846 6 7 8 9 10 6 C 0.000000 7 C 1.394120 0.000000 8 C 2.400592 1.388724 0.000000 9 H 3.865761 3.394329 2.145804 0.000000 10 H 3.386221 2.147191 1.083868 2.456295 0.000000 11 H 2.154926 1.082882 2.149936 4.286738 2.478991 12 H 1.083782 2.152075 3.385334 4.949534 4.285952 13 H 2.158404 3.403868 3.859749 4.286241 4.943535 14 H 5.594227 5.999693 5.277339 3.639116 5.960463 15 H 4.868834 4.960444 4.068019 2.404528 4.614447 16 H 5.172591 5.225832 4.245853 2.323584 4.742799 11 12 13 14 15 11 H 0.000000 12 H 2.484695 0.000000 13 H 4.301731 2.482453 0.000000 14 H 7.073308 6.456874 4.374029 0.000000 15 H 5.970479 5.837064 4.282686 1.783872 0.000000 16 H 6.248565 6.172105 4.560496 1.776362 1.786783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0488149 1.5659528 1.2093001 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0074355099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.82D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000023 -0.004648 0.025561 Rot= 0.999997 0.000593 0.002143 0.000878 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876447979 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000050556 -0.000475245 0.000308171 2 6 0.001504661 -0.000586421 -0.000114899 3 8 -0.001193021 -0.001296858 0.001966042 4 6 0.000515520 0.000783771 -0.000992267 5 6 -0.000099841 0.000950250 -0.001008954 6 6 0.000429368 0.000013982 0.000207261 7 6 0.000047834 -0.000467302 -0.000030975 8 6 -0.000511607 0.000377413 -0.000086028 9 1 -0.000365677 0.000255555 -0.000260689 10 1 -0.000013300 0.000010615 0.000025137 11 1 0.000027506 0.000031383 -0.000045483 12 1 0.000033240 -0.000020323 0.000035823 13 1 -0.000017156 0.000040173 -0.000036018 14 1 -0.000175094 0.000019089 -0.000051764 15 1 0.000384837 0.000290075 0.000122141 16 1 -0.000516714 0.000073844 -0.000037497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966042 RMS 0.000566489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001674444 RMS 0.000442823 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 41 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00589 0.01771 0.01848 0.02163 0.02205 Eigenvalues --- 0.02300 0.02352 0.02634 0.02696 0.02889 Eigenvalues --- 0.09345 0.10004 0.11379 0.12061 0.12386 Eigenvalues --- 0.12936 0.15466 0.15936 0.18546 0.18796 Eigenvalues --- 0.19334 0.20695 0.21569 0.23124 0.25721 Eigenvalues --- 0.31360 0.32548 0.33958 0.34432 0.35278 Eigenvalues --- 0.35526 0.35678 0.35804 0.35958 0.36367 Eigenvalues --- 0.39070 0.42648 0.45008 0.48072 0.48612 Eigenvalues --- 0.506701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85345029D-04 EMin= 5.89093024D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02617040 RMS(Int)= 0.00066988 Iteration 2 RMS(Cart)= 0.00074120 RMS(Int)= 0.00003513 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00003513 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63538 0.00039 0.00000 0.00023 0.00023 2.63561 R2 2.63342 0.00031 0.00000 0.00128 0.00128 2.63471 R3 2.04411 -0.00038 0.00000 -0.00081 -0.00081 2.04330 R4 2.58453 -0.00050 0.00000 -0.00265 -0.00265 2.58188 R5 2.63865 0.00034 0.00000 0.00197 0.00197 2.64062 R6 2.68773 -0.00077 0.00000 -0.00298 -0.00298 2.68475 R7 2.05693 -0.00015 0.00000 -0.00066 -0.00066 2.05627 R8 2.06787 -0.00034 0.00000 -0.00032 -0.00032 2.06755 R9 2.06882 -0.00018 0.00000 -0.00112 -0.00112 2.06770 R10 2.62018 -0.00035 0.00000 -0.00161 -0.00161 2.61857 R11 2.04643 0.00001 0.00000 0.00000 0.00000 2.04643 R12 2.63451 0.00005 0.00000 0.00065 0.00064 2.63515 R13 2.04805 -0.00003 0.00000 -0.00006 -0.00006 2.04799 R14 2.62431 -0.00047 0.00000 -0.00154 -0.00154 2.62277 R15 2.04635 -0.00001 0.00000 -0.00006 -0.00006 2.04629 R16 2.04821 -0.00002 0.00000 -0.00011 -0.00011 2.04810 A1 2.08572 0.00000 0.00000 0.00008 0.00009 2.08581 A2 2.10879 0.00024 0.00000 0.00193 0.00192 2.11071 A3 2.08867 -0.00024 0.00000 -0.00201 -0.00201 2.08666 A4 2.16326 0.00142 0.00000 0.00633 0.00619 2.16944 A5 2.09272 -0.00037 0.00000 -0.00159 -0.00170 2.09101 A6 2.02716 -0.00105 0.00000 -0.00501 -0.00514 2.02203 A7 2.05933 0.00152 0.00000 0.00465 0.00465 2.06398 A8 1.84981 -0.00012 0.00000 -0.00089 -0.00089 1.84892 A9 1.93884 0.00037 0.00000 0.00102 0.00102 1.93986 A10 1.95014 -0.00055 0.00000 -0.00138 -0.00138 1.94877 A11 1.91327 -0.00015 0.00000 -0.00174 -0.00174 1.91154 A12 1.90074 0.00035 0.00000 0.00256 0.00256 1.90330 A13 1.90975 0.00010 0.00000 0.00040 0.00040 1.91015 A14 2.09376 0.00013 0.00000 0.00104 0.00104 2.09480 A15 2.07102 -0.00003 0.00000 -0.00080 -0.00081 2.07021 A16 2.11840 -0.00010 0.00000 -0.00022 -0.00022 2.11817 A17 2.10396 0.00019 0.00000 0.00047 0.00046 2.10442 A18 2.08391 -0.00012 0.00000 -0.00012 -0.00011 2.08380 A19 2.09529 -0.00007 0.00000 -0.00034 -0.00033 2.09496 A20 2.08093 -0.00009 0.00000 -0.00083 -0.00085 2.08008 A21 2.10123 0.00006 0.00000 0.00019 0.00019 2.10142 A22 2.10102 0.00003 0.00000 0.00067 0.00067 2.10169 A23 2.10922 0.00014 0.00000 0.00100 0.00099 2.11021 A24 2.07883 -0.00006 0.00000 -0.00108 -0.00108 2.07775 A25 2.09513 -0.00008 0.00000 0.00009 0.00009 2.09522 D1 -3.12330 0.00012 0.00000 0.01366 0.01374 -3.10956 D2 0.00728 -0.00024 0.00000 -0.01718 -0.01717 -0.00989 D3 0.01609 0.00006 0.00000 0.01486 0.01493 0.03101 D4 -3.13652 -0.00030 0.00000 -0.01597 -0.01598 3.13068 D5 0.00146 0.00004 0.00000 0.00542 0.00544 0.00690 D6 3.13973 0.00004 0.00000 0.00536 0.00536 -3.13809 D7 -3.13795 0.00010 0.00000 0.00422 0.00426 -3.13368 D8 0.00032 0.00010 0.00000 0.00417 0.00419 0.00451 D9 -0.29950 0.00133 0.00000 0.00000 0.00000 -0.29950 D10 2.85273 0.00167 0.00000 0.02976 0.02979 2.88252 D11 -0.01238 0.00028 0.00000 0.01882 0.01881 0.00643 D12 3.13296 0.00019 0.00000 0.01466 0.01462 -3.13560 D13 3.11903 -0.00004 0.00000 -0.00960 -0.00950 3.10953 D14 -0.01882 -0.00013 0.00000 -0.01377 -0.01368 -0.03250 D15 -2.94436 -0.00036 0.00000 -0.06320 -0.06320 -3.00756 D16 -0.86734 -0.00041 0.00000 -0.06527 -0.06527 -0.93261 D17 1.27076 -0.00041 0.00000 -0.06500 -0.06500 1.20576 D18 0.00878 -0.00012 0.00000 -0.00862 -0.00861 0.00017 D19 -3.13929 -0.00010 0.00000 -0.00528 -0.00528 3.13862 D20 -3.13666 -0.00003 0.00000 -0.00435 -0.00431 -3.14097 D21 -0.00154 -0.00001 0.00000 -0.00100 -0.00098 -0.00252 D22 -0.00007 -0.00007 0.00000 -0.00313 -0.00314 -0.00321 D23 3.13627 0.00005 0.00000 0.00310 0.00309 3.13936 D24 -3.13515 -0.00010 0.00000 -0.00650 -0.00649 3.14155 D25 0.00119 0.00003 0.00000 -0.00027 -0.00027 0.00093 D26 -0.00508 0.00012 0.00000 0.00473 0.00472 -0.00035 D27 3.13987 0.00011 0.00000 0.00479 0.00480 -3.13851 D28 -3.14142 -0.00001 0.00000 -0.00149 -0.00150 3.14026 D29 0.00353 -0.00002 0.00000 -0.00143 -0.00142 0.00211 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.100216 0.001800 NO RMS Displacement 0.026172 0.001200 NO Predicted change in Energy=-9.418952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143601 -0.745561 0.332305 2 6 0 0.101623 0.368028 1.135417 3 8 0 1.318453 0.674644 1.675800 4 6 0 2.306054 -0.345158 1.731163 5 6 0 -0.925531 1.280604 1.389906 6 6 0 -2.185518 1.074228 0.851414 7 6 0 -2.442119 -0.040425 0.053778 8 6 0 -1.417582 -0.941934 -0.198992 9 1 0 0.640406 -1.457876 0.115315 10 1 0 -1.600681 -1.811543 -0.819392 11 1 0 -3.428330 -0.200057 -0.363921 12 1 0 -2.975380 1.787035 1.057661 13 1 0 -0.712317 2.141394 2.011437 14 1 0 3.128301 0.066516 2.312940 15 1 0 1.920584 -1.241422 2.226313 16 1 0 2.670933 -0.608474 0.733789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394706 0.000000 3 O 2.441222 1.366273 0.000000 4 C 2.849199 2.392293 1.420710 0.000000 5 C 2.415632 1.397356 2.341877 3.633552 0.000000 6 C 2.783978 2.410475 3.621753 4.791956 1.385689 7 C 2.420326 2.794172 4.157425 5.044961 2.414621 8 C 1.394226 2.409280 3.689723 4.236402 2.776038 9 H 1.081269 2.159820 2.728095 2.573614 3.402354 10 H 2.141450 3.386687 4.574763 4.890624 3.859818 11 H 3.401728 3.877022 5.239992 6.106849 3.395920 12 H 3.867706 3.389332 4.478449 5.735277 2.137461 13 H 3.387835 2.138862 2.527456 3.920721 1.082921 14 H 3.909952 3.261633 2.012789 1.088131 4.331230 15 H 2.844996 2.662519 2.082532 1.094099 3.893657 16 H 2.846328 2.777808 2.088775 1.094179 4.115053 6 7 8 9 10 6 C 0.000000 7 C 1.394460 0.000000 8 C 2.399581 1.387908 0.000000 9 H 3.865131 3.393363 2.144830 0.000000 10 H 3.385455 2.146463 1.083809 2.453819 0.000000 11 H 2.155324 1.082852 2.149580 4.285602 2.478839 12 H 1.083749 2.152152 3.384255 4.948875 4.285194 13 H 2.157502 3.403670 3.858795 4.287176 4.942518 14 H 5.602519 6.012057 5.290730 3.652800 5.975105 15 H 4.910464 5.019510 4.137046 2.478310 4.690487 16 H 5.141055 5.189258 4.206808 2.286271 4.701748 11 12 13 14 15 11 H 0.000000 12 H 2.484872 0.000000 13 H 4.301330 2.481272 0.000000 14 H 7.087035 6.464583 4.375657 0.000000 15 H 6.033626 5.874331 4.292061 1.782355 0.000000 16 H 6.210700 6.142004 4.543186 1.777221 1.786415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0605816 1.5628157 1.2072869 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9611474642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.83D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000265 0.000573 0.007071 Rot= 0.999997 -0.001944 0.001280 -0.000020 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876533563 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000245863 -0.000799107 0.001281759 2 6 0.000699343 0.001624201 -0.002663574 3 8 -0.000846715 -0.001062848 0.002641202 4 6 0.000367984 0.000332913 -0.001139631 5 6 -0.000022894 -0.000068270 0.000046745 6 6 -0.000024944 0.000008297 0.000006463 7 6 0.000006031 0.000001316 -0.000066370 8 6 -0.000014303 0.000030398 0.000075379 9 1 -0.000018983 -0.000035712 0.000047310 10 1 -0.000000420 0.000005034 -0.000059988 11 1 -0.000003664 -0.000032823 0.000030644 12 1 0.000009543 0.000027275 0.000014585 13 1 -0.000001527 0.000016659 -0.000008920 14 1 0.000037278 0.000005818 -0.000035269 15 1 -0.000009233 -0.000043362 -0.000082550 16 1 0.000068368 -0.000009788 -0.000087785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663574 RMS 0.000691999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002090535 RMS 0.000328861 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 41 out of 43 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= -8.56D-05 DEPred=-9.42D-05 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.0624D+00 3.7525D-01 Trust test= 9.09D-01 RLast= 1.25D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00638 0.01764 0.01853 0.02160 0.02202 Eigenvalues --- 0.02303 0.02344 0.02614 0.02691 0.02883 Eigenvalues --- 0.09347 0.10033 0.11384 0.12056 0.12385 Eigenvalues --- 0.12932 0.15465 0.15937 0.18506 0.18814 Eigenvalues --- 0.19333 0.20713 0.21564 0.23128 0.26049 Eigenvalues --- 0.31506 0.32581 0.33981 0.34432 0.35277 Eigenvalues --- 0.35527 0.35678 0.35805 0.35966 0.36383 Eigenvalues --- 0.39065 0.42673 0.45026 0.48087 0.48643 Eigenvalues --- 0.507051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.36416406D-07 EMin= 6.38184503D-03 Quartic linear search produced a step of -0.06924. Iteration 1 RMS(Cart)= 0.00283853 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 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 2.63561 -0.00007 -0.00002 -0.00001 -0.00002 2.63559 R2 2.63471 -0.00001 -0.00009 0.00003 -0.00005 2.63465 R3 2.04330 0.00000 0.00006 -0.00008 -0.00003 2.04328 R4 2.58188 0.00001 0.00018 -0.00012 0.00006 2.58194 R5 2.64062 0.00000 -0.00014 0.00005 -0.00008 2.64054 R6 2.68475 0.00005 0.00021 -0.00002 0.00018 2.68493 R7 2.05627 0.00002 0.00005 0.00002 0.00006 2.05633 R8 2.06755 0.00000 0.00002 -0.00011 -0.00009 2.06746 R9 2.06770 0.00010 0.00008 0.00027 0.00035 2.06804 R10 2.61857 0.00003 0.00011 -0.00001 0.00011 2.61868 R11 2.04643 0.00001 0.00000 0.00003 0.00003 2.04645 R12 2.63515 0.00005 -0.00004 0.00009 0.00005 2.63519 R13 2.04799 0.00001 0.00000 0.00003 0.00003 2.04802 R14 2.62277 -0.00001 0.00011 -0.00012 -0.00001 2.62275 R15 2.04629 0.00000 0.00000 -0.00001 -0.00001 2.04628 R16 2.04810 0.00003 0.00001 0.00009 0.00010 2.04820 A1 2.08581 -0.00001 -0.00001 0.00002 0.00001 2.08583 A2 2.11071 0.00001 -0.00013 0.00018 0.00005 2.11076 A3 2.08666 0.00000 0.00014 -0.00020 -0.00006 2.08660 A4 2.16944 -0.00023 -0.00043 -0.00039 -0.00081 2.16864 A5 2.09101 0.00004 0.00012 -0.00009 0.00003 2.09105 A6 2.02203 0.00021 0.00036 0.00041 0.00078 2.02281 A7 2.06398 -0.00020 -0.00032 -0.00021 -0.00053 2.06345 A8 1.84892 0.00002 0.00006 0.00013 0.00019 1.84911 A9 1.93986 0.00004 -0.00007 0.00046 0.00039 1.94025 A10 1.94877 -0.00001 0.00010 -0.00043 -0.00033 1.94843 A11 1.91154 0.00005 0.00012 0.00039 0.00051 1.91205 A12 1.90330 -0.00005 -0.00018 -0.00028 -0.00046 1.90285 A13 1.91015 -0.00004 -0.00003 -0.00025 -0.00028 1.90987 A14 2.09480 -0.00002 -0.00007 0.00002 -0.00006 2.09474 A15 2.07021 0.00002 0.00006 0.00013 0.00018 2.07039 A16 2.11817 0.00000 0.00002 -0.00014 -0.00013 2.11805 A17 2.10442 -0.00002 -0.00003 0.00007 0.00004 2.10446 A18 2.08380 -0.00001 0.00001 -0.00021 -0.00021 2.08359 A19 2.09496 0.00003 0.00002 0.00015 0.00017 2.09513 A20 2.08008 -0.00001 0.00006 -0.00013 -0.00007 2.08001 A21 2.10142 0.00003 -0.00001 0.00022 0.00020 2.10163 A22 2.10169 -0.00002 -0.00005 -0.00009 -0.00013 2.10155 A23 2.11021 0.00002 -0.00007 0.00011 0.00004 2.11025 A24 2.07775 -0.00001 0.00007 -0.00004 0.00004 2.07778 A25 2.09522 -0.00001 -0.00001 -0.00007 -0.00008 2.09514 D1 -3.10956 -0.00038 -0.00095 0.00068 -0.00028 -3.10983 D2 -0.00989 0.00030 0.00119 -0.00135 -0.00016 -0.01005 D3 0.03101 -0.00038 -0.00103 0.00199 0.00096 0.03197 D4 3.13068 0.00030 0.00111 -0.00003 0.00107 3.13175 D5 0.00690 -0.00012 -0.00038 0.00051 0.00013 0.00703 D6 -3.13809 -0.00009 -0.00037 -0.00016 -0.00054 -3.13863 D7 -3.13368 -0.00012 -0.00030 -0.00079 -0.00109 -3.13477 D8 0.00451 -0.00008 -0.00029 -0.00146 -0.00175 0.00276 D9 -0.29950 0.00209 0.00000 0.00000 0.00000 -0.29950 D10 2.88252 0.00144 -0.00206 0.00196 -0.00010 2.88242 D11 0.00643 -0.00030 -0.00130 0.00137 0.00007 0.00650 D12 -3.13560 -0.00024 -0.00101 0.00169 0.00068 -3.13492 D13 3.10953 0.00031 0.00066 -0.00050 0.00015 3.10968 D14 -0.03250 0.00037 0.00095 -0.00019 0.00075 -0.03174 D15 -3.00756 -0.00001 0.00438 0.00208 0.00645 -3.00111 D16 -0.93261 0.00009 0.00452 0.00287 0.00739 -0.92522 D17 1.20576 0.00006 0.00450 0.00257 0.00707 1.21283 D18 0.00017 0.00012 0.00060 -0.00055 0.00004 0.00021 D19 3.13862 0.00009 0.00037 -0.00026 0.00011 3.13873 D20 -3.14097 0.00006 0.00030 -0.00088 -0.00058 -3.14155 D21 -0.00252 0.00002 0.00007 -0.00058 -0.00051 -0.00304 D22 -0.00321 0.00006 0.00022 -0.00029 -0.00007 -0.00328 D23 3.13936 -0.00004 -0.00021 -0.00064 -0.00086 3.13850 D24 3.14155 0.00010 0.00045 -0.00059 -0.00014 3.14141 D25 0.00093 0.00000 0.00002 -0.00094 -0.00092 0.00001 D26 -0.00035 -0.00006 -0.00033 0.00031 -0.00001 -0.00037 D27 -3.13851 -0.00010 -0.00033 0.00099 0.00066 -3.13785 D28 3.14026 0.00004 0.00010 0.00067 0.00077 3.14104 D29 0.00211 0.00000 0.00010 0.00134 0.00144 0.00355 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.013297 0.001800 NO RMS Displacement 0.002838 0.001200 NO Predicted change in Energy=-9.357157D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143262 -0.745125 0.333111 2 6 0 0.101749 0.369023 1.135492 3 8 0 1.318974 0.675301 1.675256 4 6 0 2.305676 -0.345518 1.730388 5 6 0 -0.925539 1.281520 1.389478 6 6 0 -2.185575 1.074429 0.851230 7 6 0 -2.442027 -0.040878 0.054417 8 6 0 -1.417246 -0.942246 -0.197826 9 1 0 0.640599 -1.457939 0.117312 10 1 0 -1.600080 -1.812062 -0.818108 11 1 0 -3.428382 -0.201627 -0.362501 12 1 0 -2.975449 1.787358 1.057099 13 1 0 -0.712467 2.143153 2.009913 14 1 0 3.125959 0.062949 2.317236 15 1 0 1.917634 -1.244051 2.219277 16 1 0 2.674729 -0.604285 0.733159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394694 0.000000 3 O 2.440716 1.366305 0.000000 4 C 2.847695 2.392021 1.420806 0.000000 5 C 2.415607 1.397312 2.342437 3.633762 0.000000 6 C 2.783931 2.410447 3.622181 4.791713 1.385745 7 C 2.420321 2.794197 4.157543 5.044043 2.414717 8 C 1.394197 2.409255 3.689417 4.234884 2.776049 9 H 1.081255 2.159824 2.727287 2.571376 3.402328 10 H 2.141490 3.386724 4.574354 4.888815 3.859882 11 H 3.401658 3.877041 5.240119 6.105760 3.396083 12 H 3.867675 3.389243 4.478936 5.735221 2.137400 13 H 3.387891 2.138948 2.528506 3.921837 1.082936 14 H 3.908650 3.261296 2.013034 1.088164 4.331315 15 H 2.837929 2.659707 2.082850 1.094053 3.892392 16 H 2.849727 2.780185 2.088769 1.094362 4.116910 6 7 8 9 10 6 C 0.000000 7 C 1.394485 0.000000 8 C 2.399548 1.387900 0.000000 9 H 3.865073 3.393317 2.144756 0.000000 10 H 3.385458 2.146454 1.083862 2.453784 0.000000 11 H 2.155465 1.082847 2.149489 4.285458 2.478662 12 H 1.083766 2.152291 3.384313 4.948834 4.285307 13 H 2.157490 3.403723 3.858822 4.287259 4.942598 14 H 5.602202 6.011123 5.289297 3.650997 5.973399 15 H 4.907467 5.014069 4.129758 2.468769 4.682163 16 H 5.143402 5.192235 4.210131 2.290344 4.705225 11 12 13 14 15 11 H 0.000000 12 H 2.485251 0.000000 13 H 4.301457 2.481034 0.000000 14 H 7.085928 6.464419 4.376667 0.000000 15 H 6.027612 5.872169 4.293532 1.782665 0.000000 16 H 6.213740 6.144054 4.544405 1.777108 1.786348 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0598682 1.5631549 1.2074553 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9690905871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.82D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000053 -0.000177 0.000088 Rot= 1.000000 0.000159 -0.000070 0.000014 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) = -346.876534478 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000345671 -0.000846815 0.001294668 2 6 0.000794476 0.001535062 -0.002717590 3 8 -0.000903922 -0.001095105 0.002725553 4 6 0.000475051 0.000392117 -0.001295028 5 6 0.000002243 -0.000009335 0.000014303 6 6 -0.000013145 0.000005379 0.000015500 7 6 0.000006854 0.000006232 -0.000007922 8 6 -0.000013135 0.000009318 0.000004519 9 1 -0.000003556 0.000002958 -0.000005759 10 1 -0.000001303 0.000010408 -0.000009177 11 1 -0.000001780 0.000006215 0.000006645 12 1 0.000004856 0.000005076 0.000008325 13 1 -0.000000484 -0.000005470 0.000007532 14 1 -0.000001398 -0.000002707 -0.000011328 15 1 -0.000000125 -0.000006976 -0.000012829 16 1 0.000001040 -0.000006356 -0.000017411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725553 RMS 0.000712822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002041478 RMS 0.000317292 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 41 out of 43 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= -9.15D-07 DEPred=-9.36D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.27D-02 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00681 0.01746 0.01858 0.02152 0.02205 Eigenvalues --- 0.02298 0.02346 0.02604 0.02699 0.02885 Eigenvalues --- 0.09349 0.09927 0.11349 0.12052 0.12384 Eigenvalues --- 0.12925 0.15467 0.15937 0.18502 0.18815 Eigenvalues --- 0.19358 0.20769 0.21567 0.23151 0.26002 Eigenvalues --- 0.31252 0.32476 0.33863 0.34442 0.35278 Eigenvalues --- 0.35525 0.35678 0.35800 0.35940 0.36453 Eigenvalues --- 0.39063 0.42639 0.45046 0.48080 0.48588 Eigenvalues --- 0.507451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.27873205D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97090 0.02910 Iteration 1 RMS(Cart)= 0.00025894 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 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 2.63559 -0.00002 0.00000 -0.00003 -0.00003 2.63555 R2 2.63465 0.00001 0.00000 0.00001 0.00002 2.63467 R3 2.04328 0.00000 0.00000 -0.00001 -0.00001 2.04327 R4 2.58194 0.00002 0.00000 0.00006 0.00006 2.58200 R5 2.64054 0.00000 0.00000 0.00000 0.00001 2.64054 R6 2.68493 -0.00001 -0.00001 -0.00003 -0.00004 2.68490 R7 2.05633 0.00000 0.00000 -0.00001 -0.00001 2.05632 R8 2.06746 0.00000 0.00000 -0.00001 0.00000 2.06746 R9 2.06804 0.00001 -0.00001 0.00005 0.00004 2.06808 R10 2.61868 0.00000 0.00000 0.00001 0.00001 2.61869 R11 2.04645 0.00000 0.00000 -0.00001 -0.00001 2.04645 R12 2.63519 0.00001 0.00000 0.00001 0.00000 2.63520 R13 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R14 2.62275 0.00000 0.00000 -0.00001 -0.00001 2.62275 R15 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R16 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 A1 2.08583 -0.00002 0.00000 -0.00003 -0.00003 2.08580 A2 2.11076 0.00001 0.00000 0.00002 0.00002 2.11078 A3 2.08660 0.00001 0.00000 0.00000 0.00000 2.08660 A4 2.16864 0.00000 0.00002 -0.00003 -0.00001 2.16863 A5 2.09105 0.00002 0.00000 0.00001 0.00001 2.09106 A6 2.02281 0.00000 -0.00002 0.00003 0.00001 2.02282 A7 2.06345 0.00000 0.00002 -0.00002 -0.00001 2.06344 A8 1.84911 -0.00001 -0.00001 -0.00003 -0.00004 1.84907 A9 1.94025 0.00000 -0.00001 0.00002 0.00001 1.94026 A10 1.94843 0.00000 0.00001 0.00000 0.00000 1.94844 A11 1.91205 0.00001 -0.00001 0.00010 0.00008 1.91213 A12 1.90285 0.00000 0.00001 -0.00005 -0.00003 1.90281 A13 1.90987 0.00000 0.00001 -0.00004 -0.00003 1.90984 A14 2.09474 -0.00001 0.00000 0.00002 0.00002 2.09477 A15 2.07039 0.00001 -0.00001 0.00002 0.00001 2.07041 A16 2.11805 0.00000 0.00000 -0.00004 -0.00004 2.11801 A17 2.10446 -0.00001 0.00000 -0.00003 -0.00003 2.10442 A18 2.08359 0.00000 0.00001 0.00000 0.00000 2.08360 A19 2.09513 0.00001 0.00000 0.00004 0.00003 2.09516 A20 2.08001 0.00001 0.00000 0.00000 0.00000 2.08001 A21 2.10163 0.00000 -0.00001 0.00001 0.00000 2.10163 A22 2.10155 0.00000 0.00000 -0.00001 0.00000 2.10155 A23 2.11025 0.00000 0.00000 0.00003 0.00002 2.11027 A24 2.07778 0.00000 0.00000 -0.00002 -0.00002 2.07776 A25 2.09514 0.00000 0.00000 -0.00001 0.00000 2.09514 D1 -3.10983 -0.00036 0.00001 -0.00022 -0.00022 -3.11005 D2 -0.01005 0.00030 0.00000 0.00013 0.00013 -0.00992 D3 0.03197 -0.00040 -0.00003 -0.00015 -0.00018 0.03180 D4 3.13175 0.00027 -0.00003 0.00020 0.00017 3.13192 D5 0.00703 -0.00012 0.00000 -0.00004 -0.00004 0.00699 D6 -3.13863 -0.00008 0.00002 -0.00010 -0.00008 -3.13871 D7 -3.13477 -0.00009 0.00003 -0.00011 -0.00008 -3.13485 D8 0.00276 -0.00005 0.00005 -0.00017 -0.00012 0.00263 D9 -0.29950 0.00204 0.00000 0.00000 0.00000 -0.29950 D10 2.88242 0.00140 0.00000 -0.00034 -0.00033 2.88209 D11 0.00650 -0.00030 0.00000 -0.00012 -0.00012 0.00638 D12 -3.13492 -0.00025 -0.00002 -0.00007 -0.00009 -3.13501 D13 3.10968 0.00031 0.00000 0.00020 0.00019 3.10987 D14 -0.03174 0.00036 -0.00002 0.00025 0.00023 -0.03151 D15 -3.00111 -0.00001 -0.00019 -0.00045 -0.00064 -3.00175 D16 -0.92522 0.00000 -0.00022 -0.00034 -0.00056 -0.92578 D17 1.21283 0.00000 -0.00021 -0.00037 -0.00058 1.21225 D18 0.00021 0.00011 0.00000 0.00003 0.00003 0.00024 D19 3.13873 0.00008 0.00000 0.00010 0.00010 3.13883 D20 -3.14155 0.00007 0.00002 -0.00003 -0.00001 -3.14157 D21 -0.00304 0.00004 0.00001 0.00004 0.00006 -0.00298 D22 -0.00328 0.00006 0.00000 0.00006 0.00007 -0.00321 D23 3.13850 -0.00002 0.00002 -0.00011 -0.00008 3.13842 D24 3.14141 0.00010 0.00000 -0.00001 -0.00001 3.14140 D25 0.00001 0.00001 0.00003 -0.00018 -0.00015 -0.00015 D26 -0.00037 -0.00006 0.00000 -0.00006 -0.00006 -0.00043 D27 -3.13785 -0.00010 -0.00002 0.00001 -0.00001 -3.13787 D28 3.14104 0.00002 -0.00002 0.00011 0.00009 3.14112 D29 0.00355 -0.00002 -0.00004 0.00018 0.00013 0.00368 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-1.355472D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3942 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0813 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3663 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3973 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4208 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0882 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0941 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0944 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3857 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3945 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3879 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0828 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5091 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9376 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.5533 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.2537 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.8081 -DE/DX = 0.0 ! ! A6 A(3,2,5) 115.8983 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2269 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9462 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.1679 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.6369 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.5522 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.025 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4273 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.02 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.6249 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3552 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5765 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.3812 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0421 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1756 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.4143 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.4101 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.9084 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.0483 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0429 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.1804 -DE/DX = -0.0004 ! ! D2 D(8,1,2,5) -0.5759 -DE/DX = 0.0003 ! ! D3 D(9,1,2,3) 1.8318 -DE/DX = -0.0004 ! ! D4 D(9,1,2,5) 179.4363 -DE/DX = 0.0003 ! ! D5 D(2,1,8,7) 0.4029 -DE/DX = -0.0001 ! ! D6 D(2,1,8,10) -179.8301 -DE/DX = -0.0001 ! ! D7 D(9,1,8,7) -179.6091 -DE/DX = -0.0001 ! ! D8 D(9,1,8,10) 0.1579 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -17.16 -DE/DX = 0.002 ! ! D10 D(5,2,3,4) 165.1506 -DE/DX = 0.0014 ! ! D11 D(1,2,5,6) 0.3726 -DE/DX = -0.0003 ! ! D12 D(1,2,5,13) -179.6179 -DE/DX = -0.0003 ! ! D13 D(3,2,5,6) 178.1716 -DE/DX = 0.0003 ! ! D14 D(3,2,5,13) -1.8188 -DE/DX = 0.0004 ! ! D15 D(2,3,4,14) -171.9508 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -53.0112 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 69.49 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.012 -DE/DX = 0.0001 ! ! D19 D(2,5,6,12) 179.8358 -DE/DX = 0.0001 ! ! D20 D(13,5,6,7) -179.9978 -DE/DX = 0.0001 ! ! D21 D(13,5,6,12) -0.174 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1879 -DE/DX = 0.0001 ! ! D23 D(5,6,7,11) 179.8229 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.9895 -DE/DX = 0.0001 ! ! D25 D(12,6,7,11) 0.0003 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.021 -DE/DX = -0.0001 ! ! D27 D(6,7,8,10) -179.7857 -DE/DX = -0.0001 ! ! D28 D(11,7,8,1) 179.9681 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.2034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03351253 RMS(Int)= 0.01146086 Iteration 2 RMS(Cart)= 0.00131222 RMS(Int)= 0.01142775 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.01142775 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01142775 Iteration 1 RMS(Cart)= 0.01365462 RMS(Int)= 0.00467076 Iteration 2 RMS(Cart)= 0.00557903 RMS(Int)= 0.00520402 Iteration 3 RMS(Cart)= 0.00227858 RMS(Int)= 0.00568052 Iteration 4 RMS(Cart)= 0.00093076 RMS(Int)= 0.00590711 Iteration 5 RMS(Cart)= 0.00038023 RMS(Int)= 0.00600427 Iteration 6 RMS(Cart)= 0.00015533 RMS(Int)= 0.00604468 Iteration 7 RMS(Cart)= 0.00006346 RMS(Int)= 0.00606131 Iteration 8 RMS(Cart)= 0.00002593 RMS(Int)= 0.00606812 Iteration 9 RMS(Cart)= 0.00001059 RMS(Int)= 0.00607090 Iteration 10 RMS(Cart)= 0.00000433 RMS(Int)= 0.00607204 Iteration 11 RMS(Cart)= 0.00000177 RMS(Int)= 0.00607251 Iteration 12 RMS(Cart)= 0.00000072 RMS(Int)= 0.00607270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152924 -0.763136 0.379076 2 6 0 0.093068 0.366106 1.159632 3 8 0 1.295446 0.650752 1.743003 4 6 0 2.312372 -0.341082 1.704204 5 6 0 -0.931218 1.287851 1.391085 6 6 0 -2.182858 1.088136 0.830842 7 6 0 -2.436224 -0.033913 0.042415 8 6 0 -1.418433 -0.952378 -0.174562 9 1 0 0.624099 -1.492389 0.195702 10 1 0 -1.600924 -1.831135 -0.782227 11 1 0 -3.416410 -0.189488 -0.390724 12 1 0 -2.969209 1.810955 1.014615 13 1 0 -0.721727 2.152140 2.009035 14 1 0 3.114669 0.028911 2.339667 15 1 0 1.947691 -1.296754 2.093584 16 1 0 2.697877 -0.484576 0.689586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394621 0.000000 3 O 2.440729 1.366404 0.000000 4 C 2.830508 2.392066 1.421048 0.000000 5 C 2.415875 1.397264 2.342600 3.643122 0.000000 6 C 2.784229 2.410242 3.622422 4.797136 1.385771 7 C 2.420447 2.793834 4.157659 5.040343 2.414749 8 C 1.394217 2.408965 3.689475 4.221653 2.776194 9 H 1.081296 2.159898 2.727252 2.539951 3.402600 10 H 2.141483 3.386487 4.574442 4.869957 3.860034 11 H 3.401765 3.876690 5.240266 6.101692 3.396109 12 H 3.867986 3.389124 4.479275 5.744728 2.137470 13 H 3.388088 2.138994 2.528622 3.938888 1.082933 14 H 3.892097 3.261327 2.013024 1.088296 4.342112 15 H 2.763488 2.660263 2.083534 1.094495 3.932150 16 H 2.881159 2.780221 2.089370 1.094830 4.099259 6 7 8 9 10 6 C 0.000000 7 C 1.394562 0.000000 8 C 2.399766 1.388003 0.000000 9 H 3.865426 3.393556 2.144912 0.000000 10 H 3.385673 2.146571 1.083870 2.453940 0.000000 11 H 2.155504 1.082857 2.149567 4.285692 2.478763 12 H 1.083785 2.152390 3.384532 4.949198 4.285518 13 H 2.157579 3.403810 3.858954 4.287426 4.942733 14 H 5.609126 6.007805 5.275727 3.621309 5.953387 15 H 4.933929 5.002076 4.073558 2.322095 4.598752 16 H 5.129809 5.194315 4.231973 2.358000 4.739108 11 12 13 14 15 11 H 0.000000 12 H 2.485305 0.000000 13 H 4.301556 2.481220 0.000000 14 H 7.082212 6.476497 4.397199 0.000000 15 H 6.014267 5.915906 4.362089 1.783194 0.000000 16 H 6.215999 6.122987 4.515186 1.777682 1.787071 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0617681 1.5663531 1.2067591 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0380987445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.76D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000346 -0.008558 0.024146 Rot= 0.999997 0.000508 0.002113 0.001089 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876832154 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000141834 -0.000064205 -0.000223431 2 6 0.000550207 -0.000931749 0.000905704 3 8 -0.000520028 -0.000828437 0.000673619 4 6 0.000195763 0.000483005 -0.000327505 5 6 0.000096881 0.000821153 -0.000952337 6 6 0.000259063 0.000006349 0.000201694 7 6 0.000008170 -0.000354175 0.000046076 8 6 -0.000333560 0.000244170 -0.000072912 9 1 -0.000239312 0.000250013 -0.000313632 10 1 -0.000012101 0.000013762 0.000014339 11 1 0.000030818 0.000046206 -0.000059983 12 1 0.000028886 -0.000009484 0.000028079 13 1 0.000002339 0.000044831 -0.000044238 14 1 -0.000148810 -0.000038391 -0.000021067 15 1 0.000553635 0.000321984 0.000220444 16 1 -0.000613786 -0.000005032 -0.000074851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952337 RMS 0.000380604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001220713 RMS 0.000336070 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 42 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00681 0.01747 0.01858 0.02152 0.02205 Eigenvalues --- 0.02298 0.02345 0.02608 0.02699 0.02886 Eigenvalues --- 0.09349 0.09928 0.11346 0.12052 0.12384 Eigenvalues --- 0.12923 0.15466 0.15937 0.18498 0.18818 Eigenvalues --- 0.19356 0.20768 0.21566 0.23159 0.25990 Eigenvalues --- 0.31242 0.32473 0.33863 0.34442 0.35277 Eigenvalues --- 0.35525 0.35678 0.35800 0.35940 0.36452 Eigenvalues --- 0.39058 0.42640 0.45038 0.48077 0.48588 Eigenvalues --- 0.507361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.05181379D-04 EMin= 6.80897213D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02920470 RMS(Int)= 0.00088638 Iteration 2 RMS(Cart)= 0.00095955 RMS(Int)= 0.00002817 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00002816 Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63545 0.00027 0.00000 0.00028 0.00028 2.63573 R2 2.63469 0.00021 0.00000 0.00074 0.00074 2.63543 R3 2.04335 -0.00029 0.00000 -0.00062 -0.00062 2.04274 R4 2.58213 -0.00027 0.00000 -0.00171 -0.00171 2.58042 R5 2.64045 0.00021 0.00000 0.00114 0.00115 2.64159 R6 2.68539 -0.00056 0.00000 -0.00202 -0.00202 2.68337 R7 2.05658 -0.00013 0.00000 -0.00052 -0.00052 2.05607 R8 2.06830 -0.00039 0.00000 -0.00035 -0.00035 2.06795 R9 2.06893 -0.00015 0.00000 -0.00117 -0.00117 2.06776 R10 2.61873 -0.00024 0.00000 -0.00105 -0.00105 2.61767 R11 2.04645 0.00001 0.00000 0.00007 0.00007 2.04652 R12 2.63534 0.00005 0.00000 0.00045 0.00044 2.63578 R13 2.04806 -0.00002 0.00000 -0.00001 -0.00001 2.04804 R14 2.62295 -0.00030 0.00000 -0.00093 -0.00093 2.62201 R15 2.04630 -0.00001 0.00000 -0.00003 -0.00003 2.04627 R16 2.04822 -0.00001 0.00000 -0.00003 -0.00003 2.04819 A1 2.08548 -0.00002 0.00000 0.00009 0.00009 2.08557 A2 2.11093 0.00020 0.00000 0.00172 0.00171 2.11265 A3 2.08677 -0.00018 0.00000 -0.00180 -0.00180 2.08497 A4 2.16862 0.00101 0.00000 0.00432 0.00420 2.17282 A5 2.09158 -0.00022 0.00000 -0.00084 -0.00094 2.09063 A6 2.02297 -0.00079 0.00000 -0.00333 -0.00345 2.01952 A7 2.06310 0.00122 0.00000 0.00284 0.00284 2.06594 A8 1.84868 -0.00007 0.00000 -0.00057 -0.00057 1.84811 A9 1.94044 0.00056 0.00000 0.00181 0.00181 1.94225 A10 1.94847 -0.00064 0.00000 -0.00123 -0.00123 1.94724 A11 1.91214 -0.00031 0.00000 -0.00284 -0.00284 1.90930 A12 1.90298 0.00039 0.00000 0.00248 0.00248 1.90545 A13 1.90983 0.00006 0.00000 0.00029 0.00029 1.91013 A14 2.09448 0.00009 0.00000 0.00048 0.00048 2.09495 A15 2.07054 -0.00002 0.00000 -0.00062 -0.00062 2.06992 A16 2.11816 -0.00007 0.00000 0.00015 0.00015 2.11831 A17 2.10437 0.00011 0.00000 0.00049 0.00048 2.10485 A18 2.08365 -0.00007 0.00000 -0.00017 -0.00016 2.08348 A19 2.09515 -0.00004 0.00000 -0.00031 -0.00031 2.09484 A20 2.08010 -0.00005 0.00000 -0.00056 -0.00059 2.07951 A21 2.10156 0.00003 0.00000 0.00021 0.00022 2.10178 A22 2.10151 0.00002 0.00000 0.00038 0.00038 2.10190 A23 2.11028 0.00009 0.00000 0.00057 0.00056 2.11084 A24 2.07773 -0.00004 0.00000 -0.00065 -0.00064 2.07709 A25 2.09517 -0.00005 0.00000 0.00007 0.00008 2.09525 D1 -3.13636 0.00023 0.00000 0.01228 0.01233 -3.12403 D2 0.01175 -0.00037 0.00000 -0.01712 -0.01712 -0.00537 D3 0.00301 0.00017 0.00000 0.01343 0.01347 0.01648 D4 -3.13207 -0.00043 0.00000 -0.01597 -0.01597 3.13514 D5 -0.00187 0.00009 0.00000 0.00530 0.00532 0.00344 D6 3.13872 0.00007 0.00000 0.00474 0.00474 -3.13973 D7 -3.14127 0.00015 0.00000 0.00416 0.00419 -3.13708 D8 -0.00068 0.00013 0.00000 0.00360 0.00361 0.00293 D9 -0.14991 0.00028 0.00000 0.00000 0.00000 -0.14991 D10 2.98540 0.00086 0.00000 0.02836 0.02837 3.01377 D11 -0.01509 0.00041 0.00000 0.01866 0.01865 0.00355 D12 3.12996 0.00030 0.00000 0.01512 0.01510 -3.13813 D13 3.13249 -0.00015 0.00000 -0.00838 -0.00832 3.12417 D14 -0.00565 -0.00026 0.00000 -0.01192 -0.01187 -0.01751 D15 -3.00172 -0.00047 0.00000 -0.07274 -0.07274 -3.07447 D16 -0.92588 -0.00058 0.00000 -0.07552 -0.07552 -1.00140 D17 1.21229 -0.00056 0.00000 -0.07471 -0.07471 1.13758 D18 0.00853 -0.00017 0.00000 -0.00828 -0.00827 0.00027 D19 -3.13853 -0.00013 0.00000 -0.00537 -0.00538 3.13928 D20 -3.13662 -0.00006 0.00000 -0.00464 -0.00462 -3.14124 D21 -0.00049 -0.00002 0.00000 -0.00174 -0.00173 -0.00222 D22 0.00134 -0.00010 0.00000 -0.00355 -0.00356 -0.00221 D23 3.13716 0.00007 0.00000 0.00308 0.00307 3.14023 D24 -3.13475 -0.00015 0.00000 -0.00647 -0.00647 -3.14121 D25 0.00108 0.00003 0.00000 0.00015 0.00016 0.00124 D26 -0.00469 0.00014 0.00000 0.00503 0.00503 0.00034 D27 3.13792 0.00016 0.00000 0.00560 0.00561 -3.13965 D28 -3.14051 -0.00003 0.00000 -0.00159 -0.00159 3.14108 D29 0.00210 -0.00001 0.00000 -0.00102 -0.00101 0.00109 Item Value Threshold Converged? Maximum Force 0.001221 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.115308 0.001800 NO RMS Displacement 0.029230 0.001200 NO Predicted change in Energy=-1.046196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156021 -0.767365 0.380141 2 6 0 0.086352 0.350912 1.177696 3 8 0 1.286434 0.638362 1.762306 4 6 0 2.314514 -0.339656 1.708719 5 6 0 -0.933983 1.280489 1.398711 6 6 0 -2.182377 1.087915 0.830169 7 6 0 -2.435614 -0.029615 0.034903 8 6 0 -1.418845 -0.948163 -0.183351 9 1 0 0.619831 -1.495887 0.190919 10 1 0 -1.599038 -1.820833 -0.800374 11 1 0 -3.412938 -0.177973 -0.407108 12 1 0 -2.966335 1.814233 1.010308 13 1 0 -0.723780 2.143384 2.018432 14 1 0 3.141933 0.065938 2.287223 15 1 0 1.987892 -1.284124 2.154602 16 1 0 2.647269 -0.517618 0.681637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394770 0.000000 3 O 2.442771 1.365501 0.000000 4 C 2.837535 2.392400 1.419979 0.000000 5 C 2.415868 1.397871 2.339824 3.643310 0.000000 6 C 2.784010 2.410618 3.619893 4.799150 1.385213 7 C 2.420745 2.794833 4.157374 5.045940 2.414797 8 C 1.394610 2.409495 3.690689 4.229443 2.775771 9 H 1.080970 2.160786 2.732881 2.551968 3.403141 10 H 2.141426 3.386706 4.576125 4.879070 3.859595 11 H 3.402153 3.877673 5.239929 6.107911 3.396073 12 H 3.867767 3.389428 4.475960 5.745814 2.136866 13 H 3.388039 2.139184 2.524213 3.936070 1.082971 14 H 3.899725 3.263255 2.011488 1.088023 4.344844 15 H 2.830568 2.691383 2.083721 1.094310 3.960551 16 H 2.830497 2.749312 2.087105 1.094209 4.070964 6 7 8 9 10 6 C 0.000000 7 C 1.394795 0.000000 8 C 2.399129 1.387510 0.000000 9 H 3.864848 3.392645 2.143894 0.000000 10 H 3.385228 2.146161 1.083853 2.451863 0.000000 11 H 2.155830 1.082841 2.149340 4.284595 2.478685 12 H 1.083779 2.152407 3.383841 4.948624 4.285063 13 H 2.157195 3.403923 3.858579 4.288286 4.942343 14 H 5.613886 6.015904 5.285152 3.632463 5.964056 15 H 4.977131 5.063035 4.145450 2.402600 4.678248 16 H 5.091688 5.147050 4.179338 2.303980 4.682505 11 12 13 14 15 11 H 0.000000 12 H 2.485438 0.000000 13 H 4.301570 2.480667 0.000000 14 H 7.091208 6.480585 4.396791 0.000000 15 H 6.079053 5.954291 4.372587 1.781029 0.000000 16 H 6.166590 6.087537 4.497992 1.778520 1.786599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0682178 1.5644775 1.2056304 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0103272943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.76D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.001066 0.002045 0.007248 Rot= 0.999997 -0.002196 0.001355 -0.000044 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876927231 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000085902 -0.000399912 0.000723715 2 6 0.000388150 0.000907163 -0.001530614 3 8 -0.000380829 -0.000833782 0.001289828 4 6 0.000212955 0.000263812 -0.000386667 5 6 -0.000005503 -0.000056910 0.000040774 6 6 -0.000113687 0.000028002 0.000085323 7 6 0.000051608 0.000004340 -0.000073297 8 6 -0.000078592 0.000046189 0.000049519 9 1 0.000034459 -0.000026086 0.000052101 10 1 0.000002007 0.000018496 -0.000025524 11 1 -0.000003486 -0.000005194 0.000031774 12 1 0.000022837 0.000029574 -0.000010528 13 1 -0.000026063 -0.000008715 -0.000015816 14 1 0.000029015 0.000019183 -0.000027952 15 1 -0.000047628 -0.000006727 -0.000092722 16 1 0.000000659 0.000020567 -0.000109913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530614 RMS 0.000377908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001103571 RMS 0.000178427 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 42 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.51D-05 DEPred=-1.05D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.0624D+00 4.1846D-01 Trust test= 9.09D-01 RLast= 1.39D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00723 0.01742 0.01864 0.02151 0.02203 Eigenvalues --- 0.02303 0.02347 0.02633 0.02709 0.02893 Eigenvalues --- 0.09343 0.09962 0.11349 0.12051 0.12385 Eigenvalues --- 0.12930 0.15467 0.15937 0.18416 0.18796 Eigenvalues --- 0.19354 0.20770 0.21559 0.23120 0.26105 Eigenvalues --- 0.31364 0.32510 0.33865 0.34427 0.35281 Eigenvalues --- 0.35526 0.35679 0.35801 0.35955 0.36454 Eigenvalues --- 0.39058 0.42647 0.45044 0.48092 0.48641 Eigenvalues --- 0.507631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.26428626D-07 EMin= 7.22638143D-03 Quartic linear search produced a step of -0.06448. Iteration 1 RMS(Cart)= 0.00199393 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 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 2.63573 -0.00013 -0.00002 -0.00022 -0.00023 2.63550 R2 2.63543 0.00005 -0.00005 0.00017 0.00012 2.63555 R3 2.04274 0.00004 0.00004 0.00001 0.00005 2.04279 R4 2.58042 0.00003 0.00011 0.00001 0.00012 2.58054 R5 2.64159 0.00005 -0.00007 0.00013 0.00006 2.64165 R6 2.68337 -0.00006 0.00013 -0.00031 -0.00018 2.68319 R7 2.05607 0.00002 0.00003 0.00001 0.00005 2.05611 R8 2.06795 -0.00002 0.00002 -0.00014 -0.00011 2.06783 R9 2.06776 0.00010 0.00008 0.00027 0.00034 2.06810 R10 2.61767 0.00002 0.00007 -0.00001 0.00006 2.61773 R11 2.04652 -0.00002 0.00000 -0.00005 -0.00006 2.04646 R12 2.63578 0.00002 -0.00003 0.00008 0.00005 2.63583 R13 2.04804 0.00000 0.00000 -0.00001 -0.00001 2.04804 R14 2.62201 0.00000 0.00006 -0.00009 -0.00003 2.62198 R15 2.04627 -0.00001 0.00000 -0.00002 -0.00002 2.04625 R16 2.04819 0.00000 0.00000 0.00001 0.00001 2.04820 A1 2.08557 -0.00005 -0.00001 -0.00022 -0.00022 2.08535 A2 2.11265 -0.00002 -0.00011 -0.00002 -0.00013 2.11251 A3 2.08497 0.00007 0.00012 0.00024 0.00036 2.08532 A4 2.17282 -0.00020 -0.00027 -0.00040 -0.00066 2.17216 A5 2.09063 0.00005 0.00006 0.00008 0.00014 2.09078 A6 2.01952 0.00016 0.00022 0.00032 0.00055 2.02007 A7 2.06594 -0.00006 -0.00018 0.00020 0.00001 2.06595 A8 1.84811 0.00003 0.00004 0.00017 0.00021 1.84832 A9 1.94225 -0.00001 -0.00012 0.00019 0.00007 1.94232 A10 1.94724 -0.00010 0.00008 -0.00081 -0.00073 1.94652 A11 1.90930 0.00009 0.00018 0.00061 0.00079 1.91009 A12 1.90545 0.00000 -0.00016 0.00008 -0.00008 1.90538 A13 1.91013 0.00000 -0.00002 -0.00021 -0.00023 1.90990 A14 2.09495 0.00002 -0.00003 0.00014 0.00011 2.09506 A15 2.06992 0.00002 0.00004 0.00017 0.00021 2.07013 A16 2.11831 -0.00004 -0.00001 -0.00031 -0.00032 2.11799 A17 2.10485 -0.00007 -0.00003 -0.00021 -0.00024 2.10462 A18 2.08348 0.00002 0.00001 -0.00001 0.00000 2.08349 A19 2.09484 0.00005 0.00002 0.00021 0.00023 2.09508 A20 2.07951 0.00001 0.00004 0.00002 0.00006 2.07957 A21 2.10178 -0.00001 -0.00001 0.00000 -0.00001 2.10176 A22 2.10190 -0.00001 -0.00002 -0.00002 -0.00005 2.10185 A23 2.11084 0.00004 -0.00004 0.00019 0.00015 2.11099 A24 2.07709 -0.00002 0.00004 -0.00009 -0.00005 2.07704 A25 2.09525 -0.00002 -0.00001 -0.00009 -0.00010 2.09515 D1 -3.12403 -0.00022 -0.00080 -0.00018 -0.00098 -3.12501 D2 -0.00537 0.00018 0.00110 -0.00045 0.00066 -0.00471 D3 0.01648 -0.00022 -0.00087 0.00065 -0.00022 0.01626 D4 3.13514 0.00018 0.00103 0.00038 0.00141 3.13655 D5 0.00344 -0.00007 -0.00034 0.00015 -0.00019 0.00326 D6 -3.13973 -0.00005 -0.00031 -0.00021 -0.00052 -3.14024 D7 -3.13708 -0.00007 -0.00027 -0.00066 -0.00093 -3.13802 D8 0.00293 -0.00005 -0.00023 -0.00103 -0.00126 0.00167 D9 -0.14991 0.00110 0.00000 0.00000 0.00000 -0.14991 D10 3.01377 0.00072 -0.00183 0.00026 -0.00157 3.01220 D11 0.00355 -0.00017 -0.00120 0.00071 -0.00049 0.00306 D12 -3.13813 -0.00014 -0.00097 0.00072 -0.00025 -3.13838 D13 3.12417 0.00019 0.00054 0.00046 0.00099 3.12516 D14 -0.01751 0.00022 0.00077 0.00047 0.00123 -0.01629 D15 -3.07447 -0.00002 0.00469 -0.00036 0.00433 -3.07013 D16 -1.00140 0.00010 0.00487 0.00058 0.00545 -0.99595 D17 1.13758 0.00002 0.00482 -0.00013 0.00469 1.14227 D18 0.00027 0.00006 0.00053 -0.00068 -0.00015 0.00012 D19 3.13928 0.00006 0.00035 0.00032 0.00067 3.13995 D20 -3.14124 0.00003 0.00030 -0.00069 -0.00039 3.14156 D21 -0.00222 0.00003 0.00011 0.00032 0.00043 -0.00179 D22 -0.00221 0.00005 0.00023 0.00039 0.00062 -0.00160 D23 3.14023 -0.00002 -0.00020 -0.00017 -0.00037 3.13986 D24 -3.14121 0.00005 0.00042 -0.00063 -0.00021 -3.14142 D25 0.00124 -0.00002 -0.00001 -0.00119 -0.00120 0.00004 D26 0.00034 -0.00005 -0.00032 -0.00012 -0.00045 -0.00010 D27 -3.13965 -0.00006 -0.00036 0.00025 -0.00011 -3.13977 D28 3.14108 0.00002 0.00010 0.00044 0.00054 -3.14156 D29 0.00109 0.00000 0.00007 0.00081 0.00087 0.00196 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.008432 0.001800 NO RMS Displacement 0.001994 0.001200 NO Predicted change in Energy=-7.573911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155515 -0.766945 0.380164 2 6 0 0.086762 0.351907 1.176726 3 8 0 1.287054 0.638844 1.761301 4 6 0 2.314296 -0.339960 1.708589 5 6 0 -0.933906 1.281076 1.398121 6 6 0 -2.182618 1.087893 0.830411 7 6 0 -2.435577 -0.029937 0.035429 8 6 0 -1.418618 -0.948283 -0.182687 9 1 0 0.620402 -1.495686 0.191893 10 1 0 -1.598787 -1.821171 -0.799419 11 1 0 -3.413141 -0.179149 -0.405736 12 1 0 -2.966558 1.814264 1.010386 13 1 0 -0.723900 2.144384 2.017281 14 1 0 3.140433 0.063283 2.290602 15 1 0 1.985099 -1.285499 2.150140 16 1 0 2.649868 -0.515021 0.681732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394646 0.000000 3 O 2.442291 1.365563 0.000000 4 C 2.836723 2.392377 1.419881 0.000000 5 C 2.415888 1.397903 2.340304 3.643482 0.000000 6 C 2.784294 2.410746 3.620335 4.799188 1.385242 7 C 2.420889 2.794737 4.157389 5.045481 2.414685 8 C 1.394673 2.409287 3.690355 4.228668 2.775597 9 H 1.080998 2.160617 2.731974 2.550558 3.403125 10 H 2.141458 3.386516 4.575700 4.878146 3.859428 11 H 3.402245 3.877567 5.239942 6.107354 3.395993 12 H 3.868045 3.389530 4.476460 5.745919 2.136891 13 H 3.388074 2.139318 2.525096 3.936737 1.082942 14 H 3.899016 3.263270 2.011578 1.088047 4.345087 15 H 2.825587 2.689297 2.083641 1.094250 3.958968 16 H 2.832770 2.750654 2.086656 1.094390 4.072175 6 7 8 9 10 6 C 0.000000 7 C 1.394823 0.000000 8 C 2.399183 1.387494 0.000000 9 H 3.865166 3.392921 2.144193 0.000000 10 H 3.385242 2.146091 1.083860 2.452232 0.000000 11 H 2.155839 1.082831 2.149289 4.284846 2.478529 12 H 1.083774 2.152570 3.383963 4.948937 4.285158 13 H 2.157010 3.403711 3.858378 4.288274 4.942151 14 H 5.613988 6.015512 5.284446 3.631187 5.963187 15 H 4.974389 5.058737 4.140180 2.396102 4.672374 16 H 5.093561 5.149249 4.181808 2.306595 4.685180 11 12 13 14 15 11 H 0.000000 12 H 2.485665 0.000000 13 H 4.301376 2.480389 0.000000 14 H 7.090723 6.480758 4.397585 0.000000 15 H 6.074333 5.952014 4.372691 1.781499 0.000000 16 H 6.168913 6.089156 4.498715 1.778637 1.786554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0681056 1.5646159 1.2057276 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0164329744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.76D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000018 -0.000104 -0.000295 Rot= 1.000000 0.000118 -0.000072 0.000005 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) = -346.876928002 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000211345 -0.000426492 0.000658536 2 6 0.000453651 0.000817202 -0.001368619 3 8 -0.000503155 -0.000678583 0.001362112 4 6 0.000246164 0.000277954 -0.000635383 5 6 0.000022481 0.000001734 0.000007776 6 6 -0.000009841 0.000012384 0.000007500 7 6 0.000017742 -0.000006106 -0.000002665 8 6 -0.000021705 0.000012634 -0.000000575 9 1 -0.000001587 0.000003345 -0.000003708 10 1 -0.000005765 0.000009410 -0.000008296 11 1 -0.000001561 0.000005890 0.000003994 12 1 0.000009994 0.000006039 0.000008408 13 1 0.000002818 -0.000006759 0.000011747 14 1 -0.000002127 -0.000009030 -0.000012476 15 1 -0.000002362 -0.000009209 -0.000014686 16 1 0.000006598 -0.000010413 -0.000013665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368619 RMS 0.000368583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001055466 RMS 0.000164108 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 42 out of 43 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= -7.71D-07 DEPred=-7.57D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.42D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00721 0.01741 0.01870 0.02129 0.02204 Eigenvalues --- 0.02307 0.02350 0.02628 0.02740 0.02900 Eigenvalues --- 0.09340 0.09801 0.11344 0.12051 0.12386 Eigenvalues --- 0.12929 0.15463 0.15937 0.18498 0.18843 Eigenvalues --- 0.19251 0.20767 0.21593 0.23253 0.25986 Eigenvalues --- 0.30988 0.32581 0.33774 0.34485 0.35264 Eigenvalues --- 0.35520 0.35678 0.35789 0.35958 0.36445 Eigenvalues --- 0.39064 0.42614 0.45041 0.47990 0.48958 Eigenvalues --- 0.506531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.38011806D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00914 -0.00914 Iteration 1 RMS(Cart)= 0.00007724 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63550 0.00000 0.00000 0.00000 0.00000 2.63550 R2 2.63555 0.00000 0.00000 0.00000 0.00001 2.63556 R3 2.04279 0.00000 0.00000 -0.00001 -0.00001 2.04279 R4 2.58054 -0.00001 0.00000 0.00001 0.00001 2.58055 R5 2.64165 -0.00001 0.00000 -0.00003 -0.00003 2.64162 R6 2.68319 0.00001 0.00000 0.00004 0.00004 2.68322 R7 2.05611 -0.00001 0.00000 -0.00002 -0.00002 2.05609 R8 2.06783 0.00000 0.00000 -0.00001 -0.00001 2.06782 R9 2.06810 0.00001 0.00000 0.00003 0.00004 2.06813 R10 2.61773 0.00000 0.00000 0.00001 0.00002 2.61774 R11 2.04646 0.00000 0.00000 0.00000 0.00000 2.04646 R12 2.63583 0.00001 0.00000 0.00002 0.00002 2.63585 R13 2.04804 0.00000 0.00000 -0.00001 -0.00001 2.04803 R14 2.62198 -0.00001 0.00000 -0.00003 -0.00003 2.62195 R15 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 R16 2.04820 0.00000 0.00000 0.00001 0.00001 2.04820 A1 2.08535 -0.00001 0.00000 -0.00002 -0.00003 2.08532 A2 2.11251 0.00000 0.00000 -0.00002 -0.00002 2.11249 A3 2.08532 0.00001 0.00000 0.00004 0.00005 2.08537 A4 2.17216 -0.00001 -0.00001 -0.00004 -0.00005 2.17211 A5 2.09078 0.00002 0.00000 0.00005 0.00005 2.09083 A6 2.02007 0.00000 0.00000 -0.00001 -0.00001 2.02006 A7 2.06595 -0.00002 0.00000 -0.00007 -0.00006 2.06589 A8 1.84832 0.00000 0.00000 -0.00002 -0.00001 1.84831 A9 1.94232 0.00000 0.00000 0.00000 0.00001 1.94233 A10 1.94652 0.00001 -0.00001 0.00004 0.00003 1.94655 A11 1.91009 0.00001 0.00001 0.00007 0.00008 1.91017 A12 1.90538 -0.00001 0.00000 -0.00005 -0.00006 1.90532 A13 1.90990 -0.00001 0.00000 -0.00005 -0.00005 1.90985 A14 2.09506 -0.00001 0.00000 -0.00003 -0.00003 2.09503 A15 2.07013 0.00001 0.00000 0.00002 0.00002 2.07015 A16 2.11799 0.00000 0.00000 0.00001 0.00001 2.11800 A17 2.10462 0.00000 0.00000 -0.00002 -0.00002 2.10460 A18 2.08349 0.00000 0.00000 -0.00002 -0.00002 2.08347 A19 2.09508 0.00001 0.00000 0.00004 0.00004 2.09512 A20 2.07957 0.00001 0.00000 0.00003 0.00003 2.07961 A21 2.10176 0.00000 0.00000 0.00001 0.00001 2.10178 A22 2.10185 -0.00001 0.00000 -0.00005 -0.00005 2.10180 A23 2.11099 0.00000 0.00000 -0.00002 -0.00001 2.11098 A24 2.07704 0.00000 0.00000 0.00002 0.00002 2.07707 A25 2.09515 0.00000 0.00000 -0.00001 -0.00001 2.09514 D1 -3.12501 -0.00019 -0.00001 -0.00003 -0.00004 -3.12505 D2 -0.00471 0.00015 0.00001 -0.00011 -0.00010 -0.00481 D3 0.01626 -0.00020 0.00000 0.00003 0.00003 0.01629 D4 3.13655 0.00013 0.00001 -0.00004 -0.00003 3.13653 D5 0.00326 -0.00006 0.00000 0.00008 0.00008 0.00333 D6 -3.14024 -0.00004 0.00000 0.00003 0.00002 -3.14022 D7 -3.13802 -0.00005 -0.00001 0.00001 0.00001 -3.13801 D8 0.00167 -0.00002 -0.00001 -0.00003 -0.00004 0.00162 D9 -0.14991 0.00106 0.00000 0.00000 0.00000 -0.14991 D10 3.01220 0.00073 -0.00001 0.00007 0.00006 3.01226 D11 0.00306 -0.00015 0.00000 0.00005 0.00004 0.00311 D12 -3.13838 -0.00013 0.00000 -0.00003 -0.00003 -3.13841 D13 3.12516 0.00016 0.00001 -0.00002 -0.00001 3.12515 D14 -0.01629 0.00018 0.00001 -0.00009 -0.00008 -0.01637 D15 -3.07013 0.00000 0.00004 -0.00014 -0.00010 -3.07023 D16 -0.99595 0.00000 0.00005 -0.00006 -0.00001 -0.99595 D17 1.14227 0.00000 0.00004 -0.00008 -0.00004 1.14223 D18 0.00012 0.00006 0.00000 0.00004 0.00004 0.00015 D19 3.13995 0.00004 0.00001 0.00004 0.00005 3.14000 D20 3.14156 0.00004 0.00000 0.00012 0.00011 -3.14152 D21 -0.00179 0.00002 0.00000 0.00012 0.00012 -0.00167 D22 -0.00160 0.00003 0.00001 -0.00007 -0.00006 -0.00166 D23 3.13986 -0.00001 0.00000 -0.00010 -0.00011 3.13975 D24 -3.14142 0.00005 0.00000 -0.00007 -0.00007 -3.14149 D25 0.00004 0.00001 -0.00001 -0.00010 -0.00012 -0.00008 D26 -0.00010 -0.00003 0.00000 0.00001 0.00001 -0.00009 D27 -3.13977 -0.00005 0.00000 0.00006 0.00006 -3.13971 D28 -3.14156 0.00001 0.00000 0.00005 0.00005 -3.14151 D29 0.00196 -0.00001 0.00001 0.00009 0.00010 0.00206 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-6.157783D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3946 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3947 -DE/DX = 0.0 ! ! R3 R(1,9) 1.081 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3656 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3979 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4199 -DE/DX = 0.0 ! ! R7 R(4,14) 1.088 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0942 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0944 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3852 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3948 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3875 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0828 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4816 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.0381 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.4803 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4557 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.7926 -DE/DX = 0.0 ! ! A6 A(3,2,5) 115.7414 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.3703 -DE/DX = 0.0 ! ! A8 A(3,4,14) 105.9011 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.287 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.5271 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4401 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.17 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4293 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.0381 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.6098 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3521 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5857 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.3751 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0392 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1507 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.4222 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.4272 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.9508 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.0058 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0432 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.0498 -DE/DX = -0.0002 ! ! D2 D(8,1,2,5) -0.27 -DE/DX = 0.0002 ! ! D3 D(9,1,2,3) 0.9316 -DE/DX = -0.0002 ! ! D4 D(9,1,2,5) 179.7113 -DE/DX = 0.0001 ! ! D5 D(2,1,8,7) 0.1865 -DE/DX = -0.0001 ! ! D6 D(2,1,8,10) -179.9227 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -179.7951 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.0956 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -8.589 -DE/DX = 0.0011 ! ! D10 D(5,2,3,4) 172.5866 -DE/DX = 0.0007 ! ! D11 D(1,2,5,6) 0.1755 -DE/DX = -0.0002 ! ! D12 D(1,2,5,13) -179.8161 -DE/DX = -0.0001 ! ! D13 D(3,2,5,6) 179.0585 -DE/DX = 0.0002 ! ! D14 D(3,2,5,13) -0.9331 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) -175.9058 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -57.0637 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 65.4472 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.0066 -DE/DX = 0.0001 ! ! D19 D(2,5,6,12) 179.9059 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -180.002 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) -0.1027 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0915 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.9008 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.9902 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) 0.0022 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.0057 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.8954 -DE/DX = -0.0001 ! ! D28 D(11,7,8,1) -179.9981 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.1123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03320837 RMS(Int)= 0.01146026 Iteration 2 RMS(Cart)= 0.00132983 RMS(Int)= 0.01142683 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.01142683 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01142683 Iteration 1 RMS(Cart)= 0.01356478 RMS(Int)= 0.00466924 Iteration 2 RMS(Cart)= 0.00554744 RMS(Int)= 0.00520225 Iteration 3 RMS(Cart)= 0.00226614 RMS(Int)= 0.00567842 Iteration 4 RMS(Cart)= 0.00092555 RMS(Int)= 0.00590477 Iteration 5 RMS(Cart)= 0.00037800 RMS(Int)= 0.00600179 Iteration 6 RMS(Cart)= 0.00015438 RMS(Int)= 0.00604213 Iteration 7 RMS(Cart)= 0.00006305 RMS(Int)= 0.00605872 Iteration 8 RMS(Cart)= 0.00002575 RMS(Int)= 0.00606551 Iteration 9 RMS(Cart)= 0.00001052 RMS(Int)= 0.00606829 Iteration 10 RMS(Cart)= 0.00000429 RMS(Int)= 0.00606943 Iteration 11 RMS(Cart)= 0.00000175 RMS(Int)= 0.00606989 Iteration 12 RMS(Cart)= 0.00000072 RMS(Int)= 0.00607008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169254 -0.789292 0.422748 2 6 0 0.078661 0.342811 1.198652 3 8 0 1.263128 0.605646 1.825482 4 6 0 2.322213 -0.330110 1.685666 5 6 0 -0.936204 1.283066 1.399068 6 6 0 -2.176811 1.100593 0.810367 7 6 0 -2.430431 -0.022433 0.022969 8 6 0 -1.424037 -0.959537 -0.161798 9 1 0 0.596725 -1.535698 0.265268 10 1 0 -1.606948 -1.840157 -0.766634 11 1 0 -3.402049 -0.163902 -0.433643 12 1 0 -2.954572 1.838348 0.969744 13 1 0 -0.727243 2.147925 2.016410 14 1 0 3.129016 0.036885 2.316933 15 1 0 2.019585 -1.326455 2.023408 16 1 0 2.673516 -0.387691 0.650294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394685 0.000000 3 O 2.442383 1.365636 0.000000 4 C 2.830763 2.392391 1.420158 0.000000 5 C 2.415797 1.397925 2.340467 3.647157 0.000000 6 C 2.784277 2.410841 3.620582 4.801487 1.385270 7 C 2.420912 2.794848 4.157634 5.044488 2.414683 8 C 1.394689 2.409365 3.690520 4.224180 2.775527 9 H 1.081040 2.160647 2.731981 2.539347 3.403058 10 H 2.141474 3.386588 4.575845 4.871583 3.859363 11 H 3.402275 3.877690 5.240203 6.106248 3.396017 12 H 3.868034 3.389620 4.476699 5.749714 2.136929 13 H 3.387972 2.139309 2.525204 3.943251 1.082939 14 H 3.892184 3.263252 2.011604 1.088170 4.349880 15 H 2.764358 2.689584 2.084327 1.094695 3.992003 16 H 2.880001 2.750928 2.087338 1.094862 4.047489 6 7 8 9 10 6 C 0.000000 7 C 1.394814 0.000000 8 C 2.399147 1.387491 0.000000 9 H 3.865186 3.392986 2.144254 0.000000 10 H 3.385216 2.146094 1.083870 2.452282 0.000000 11 H 2.155855 1.082842 2.149294 4.284914 2.478528 12 H 1.083787 2.152583 3.383945 4.948957 4.285148 13 H 2.157011 3.403691 3.858294 4.288178 4.942066 14 H 5.617208 6.014420 5.278945 3.618680 5.954916 15 H 4.997176 5.050235 4.094910 2.271424 4.604341 16 H 5.076050 5.155311 4.216212 2.404002 4.737057 11 12 13 14 15 11 H 0.000000 12 H 2.485706 0.000000 13 H 4.301382 2.480391 0.000000 14 H 7.089484 6.486156 4.406534 0.000000 15 H 6.064877 5.989025 4.429044 1.782047 0.000000 16 H 6.175555 6.060748 4.456544 1.779166 1.787273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0691725 1.5655730 1.2053632 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0310700445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= -0.000738 -0.012393 0.022359 Rot= 0.999997 0.000443 0.002047 0.001286 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.876965814 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000379107 0.000410117 -0.000856184 2 6 -0.000653352 -0.001422728 0.002102681 3 8 0.000184158 -0.000006341 -0.000595292 4 6 -0.000065025 -0.000078691 0.000208220 5 6 0.000337905 0.000690743 -0.000910077 6 6 0.000069454 -0.000007206 0.000154974 7 6 -0.000052919 -0.000199667 0.000127175 8 6 -0.000094448 0.000085233 -0.000053576 9 1 -0.000078993 0.000228839 -0.000278462 10 1 -0.000008588 0.000009194 0.000010692 11 1 0.000033790 0.000054397 -0.000068646 12 1 0.000022072 -0.000002263 0.000017562 13 1 0.000020565 0.000046742 -0.000051602 14 1 -0.000104116 -0.000093380 -0.000005976 15 1 0.000657127 0.000354949 0.000240019 16 1 -0.000646734 -0.000069938 -0.000041507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002102681 RMS 0.000480817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763265 RMS 0.000294939 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 43 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00721 0.01741 0.01870 0.02129 0.02204 Eigenvalues --- 0.02308 0.02350 0.02632 0.02742 0.02902 Eigenvalues --- 0.09340 0.09801 0.11341 0.12051 0.12386 Eigenvalues --- 0.12928 0.15462 0.15937 0.18494 0.18844 Eigenvalues --- 0.19244 0.20763 0.21591 0.23258 0.25967 Eigenvalues --- 0.30973 0.32579 0.33774 0.34485 0.35264 Eigenvalues --- 0.35520 0.35677 0.35789 0.35958 0.36444 Eigenvalues --- 0.39060 0.42613 0.45033 0.47987 0.48957 Eigenvalues --- 0.506441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.00282860D-04 EMin= 7.21281769D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02921158 RMS(Int)= 0.00091143 Iteration 2 RMS(Cart)= 0.00097654 RMS(Int)= 0.00001964 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001963 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63557 0.00009 0.00000 -0.00016 -0.00015 2.63542 R2 2.63558 0.00006 0.00000 0.00028 0.00028 2.63586 R3 2.04287 -0.00017 0.00000 -0.00031 -0.00031 2.04256 R4 2.58068 -0.00003 0.00000 -0.00041 -0.00041 2.58027 R5 2.64170 0.00005 0.00000 0.00059 0.00060 2.64229 R6 2.68371 -0.00026 0.00000 -0.00150 -0.00150 2.68221 R7 2.05634 -0.00011 0.00000 -0.00027 -0.00027 2.05607 R8 2.06867 -0.00044 0.00000 -0.00050 -0.00050 2.06817 R9 2.06899 -0.00017 0.00000 -0.00125 -0.00125 2.06774 R10 2.61778 -0.00009 0.00000 -0.00047 -0.00047 2.61731 R11 2.04646 0.00001 0.00000 0.00004 0.00004 2.04650 R12 2.63582 0.00005 0.00000 0.00009 0.00009 2.63590 R13 2.04806 -0.00002 0.00000 0.00007 0.00007 2.04813 R14 2.62198 -0.00009 0.00000 -0.00004 -0.00004 2.62193 R15 2.04628 -0.00001 0.00000 -0.00004 -0.00004 2.04623 R16 2.04822 -0.00001 0.00000 -0.00005 -0.00005 2.04816 A1 2.08539 -0.00002 0.00000 0.00000 0.00000 2.08539 A2 2.11245 0.00009 0.00000 0.00105 0.00105 2.11350 A3 2.08535 -0.00007 0.00000 -0.00105 -0.00105 2.08430 A4 2.17215 0.00046 0.00000 0.00201 0.00192 2.17407 A5 2.09057 -0.00003 0.00000 -0.00024 -0.00033 2.09024 A6 2.02018 -0.00041 0.00000 -0.00121 -0.00130 2.01888 A7 2.06555 0.00074 0.00000 0.00147 0.00147 2.06702 A8 1.84792 -0.00001 0.00000 -0.00015 -0.00015 1.84777 A9 1.94247 0.00068 0.00000 0.00226 0.00226 1.94473 A10 1.94662 -0.00065 0.00000 -0.00195 -0.00195 1.94467 A11 1.91022 -0.00041 0.00000 -0.00316 -0.00316 1.90706 A12 1.90544 0.00038 0.00000 0.00264 0.00264 1.90808 A13 1.90985 0.00001 0.00000 0.00031 0.00031 1.91017 A14 2.09514 0.00001 0.00000 0.00030 0.00030 2.09543 A15 2.07009 0.00001 0.00000 -0.00029 -0.00028 2.06980 A16 2.11796 -0.00002 0.00000 -0.00001 -0.00001 2.11795 A17 2.10459 0.00003 0.00000 0.00022 0.00021 2.10480 A18 2.08349 -0.00003 0.00000 0.00009 0.00009 2.08358 A19 2.09509 -0.00001 0.00000 -0.00029 -0.00029 2.09480 A20 2.07954 -0.00001 0.00000 -0.00039 -0.00040 2.07913 A21 2.10179 0.00001 0.00000 -0.00005 -0.00005 2.10174 A22 2.10185 0.00000 0.00000 0.00047 0.00047 2.10231 A23 2.11101 0.00002 0.00000 0.00038 0.00037 2.11138 A24 2.07703 -0.00001 0.00000 -0.00051 -0.00051 2.07653 A25 2.09514 -0.00001 0.00000 0.00014 0.00014 2.09528 D1 3.13173 0.00039 0.00000 0.01048 0.01050 -3.14095 D2 0.01685 -0.00052 0.00000 -0.01552 -0.01552 0.00134 D3 -0.01257 0.00035 0.00000 0.01213 0.01215 -0.00042 D4 -3.12745 -0.00056 0.00000 -0.01386 -0.01387 -3.14132 D5 -0.00555 0.00016 0.00000 0.00462 0.00462 -0.00093 D6 3.13721 0.00011 0.00000 0.00378 0.00378 3.14099 D7 3.13871 0.00020 0.00000 0.00299 0.00300 -3.14148 D8 -0.00172 0.00014 0.00000 0.00215 0.00216 0.00044 D9 -0.00032 -0.00076 0.00000 0.00000 0.00000 -0.00032 D10 3.11554 0.00011 0.00000 0.02506 0.02507 3.14061 D11 -0.01836 0.00055 0.00000 0.01750 0.01750 -0.00086 D12 3.12658 0.00043 0.00000 0.01509 0.01509 -3.14152 D13 -3.13550 -0.00029 0.00000 -0.00634 -0.00632 3.14137 D14 0.00944 -0.00042 0.00000 -0.00875 -0.00873 0.00071 D15 -3.07022 -0.00051 0.00000 -0.07385 -0.07385 3.13912 D16 -0.99604 -0.00064 0.00000 -0.07652 -0.07652 -1.07256 D17 1.14229 -0.00062 0.00000 -0.07588 -0.07589 1.06641 D18 0.00844 -0.00023 0.00000 -0.00849 -0.00849 -0.00005 D19 -3.13735 -0.00016 0.00000 -0.00476 -0.00476 3.14107 D20 -3.13659 -0.00010 0.00000 -0.00601 -0.00601 3.14059 D21 0.00080 -0.00003 0.00000 -0.00228 -0.00228 -0.00148 D22 0.00291 -0.00013 0.00000 -0.00244 -0.00245 0.00046 D23 3.13850 0.00009 0.00000 0.00348 0.00348 -3.14121 D24 -3.13445 -0.00020 0.00000 -0.00620 -0.00620 -3.14065 D25 0.00114 0.00002 0.00000 -0.00028 -0.00028 0.00086 D26 -0.00436 0.00016 0.00000 0.00438 0.00438 0.00003 D27 3.13606 0.00022 0.00000 0.00522 0.00523 3.14129 D28 -3.13995 -0.00005 0.00000 -0.00154 -0.00154 -3.14149 D29 0.00047 0.00000 0.00000 -0.00070 -0.00069 -0.00023 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.115035 0.001800 NO RMS Displacement 0.029246 0.001200 NO Predicted change in Energy=-1.020920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171009 -0.791822 0.423408 2 6 0 0.072168 0.330120 1.215262 3 8 0 1.255655 0.593218 1.843360 4 6 0 2.322314 -0.330444 1.689482 5 6 0 -0.938846 1.276815 1.406827 6 6 0 -2.176569 1.100246 0.810888 7 6 0 -2.428919 -0.018067 0.016324 8 6 0 -1.422609 -0.954859 -0.170301 9 1 0 0.594797 -1.537137 0.261098 10 1 0 -1.602457 -1.829555 -0.784527 11 1 0 -3.397518 -0.153091 -0.448525 12 1 0 -2.952451 1.840689 0.967166 13 1 0 -0.729388 2.140816 2.025243 14 1 0 3.152431 0.075288 2.264018 15 1 0 2.057579 -1.316256 2.084282 16 1 0 2.620116 -0.425959 0.640928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394605 0.000000 3 O 2.443352 1.365419 0.000000 4 C 2.834162 2.392569 1.419363 0.000000 5 C 2.415770 1.398240 2.339594 3.646689 0.000000 6 C 2.784301 2.411105 3.619839 4.801953 1.385019 7 C 2.421275 2.795375 4.157861 5.046905 2.414650 8 C 1.394838 2.409422 3.691133 4.227663 2.775198 9 H 1.080878 2.161069 2.734720 2.545723 3.403392 10 H 2.141271 3.386403 4.576507 4.875642 3.859008 11 H 3.402735 3.878196 5.240394 6.108929 3.395884 12 H 3.868101 3.389940 4.475718 5.749671 2.136788 13 H 3.387924 2.139434 2.523596 3.941160 1.082963 14 H 3.896791 3.263871 2.010713 1.088028 4.349367 15 H 2.828451 2.721692 2.084998 1.094430 4.020139 16 H 2.823393 2.719109 2.084783 1.094201 4.018986 6 7 8 9 10 6 C 0.000000 7 C 1.394860 0.000000 8 C 2.398883 1.387468 0.000000 9 H 3.865039 3.392690 2.143614 0.000000 10 H 3.385068 2.146134 1.083842 2.450871 0.000000 11 H 2.155851 1.082821 2.149536 4.284592 2.479047 12 H 1.083823 2.152477 3.383686 4.948859 4.285044 13 H 2.156797 3.403664 3.858000 4.288707 4.941751 14 H 5.617861 6.017667 5.283759 3.626720 5.960790 15 H 5.038751 5.107876 4.162386 2.347875 4.678611 16 H 5.036504 5.103847 4.157096 2.341132 4.672486 11 12 13 14 15 11 H 0.000000 12 H 2.485442 0.000000 13 H 4.301215 2.480245 0.000000 14 H 7.093087 6.485990 4.403628 0.000000 15 H 6.125858 6.026164 4.440947 1.779720 0.000000 16 H 6.121542 6.024751 4.441153 1.780178 1.786714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0719050 1.5646257 1.2049226 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0180260049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.001582 0.002950 0.006896 Rot= 0.999997 -0.002241 0.001283 -0.000039 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.877063576 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000094643 -0.000022122 -0.000046221 2 6 -0.000192187 0.000109364 0.000117156 3 8 -0.000182033 0.000013899 -0.000080221 4 6 0.000075742 -0.000084111 0.000144027 5 6 0.000168907 0.000034344 0.000008588 6 6 -0.000081815 0.000077194 0.000017337 7 6 0.000138629 -0.000109029 -0.000011195 8 6 -0.000129501 0.000061049 0.000000724 9 1 0.000075260 0.000012471 0.000048799 10 1 -0.000025259 0.000007153 -0.000019633 11 1 0.000004991 -0.000027904 0.000005273 12 1 0.000055733 0.000016329 -0.000001131 13 1 -0.000016119 -0.000027942 0.000031206 14 1 0.000025554 -0.000010542 -0.000050632 15 1 -0.000041603 -0.000017620 -0.000080737 16 1 0.000029056 -0.000032534 -0.000083341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192187 RMS 0.000076133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283411 RMS 0.000068881 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 43 out of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.78D-05 DEPred=-1.02D-04 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.0624D+00 4.1752D-01 Trust test= 9.58D-01 RLast= 1.39D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00754 0.01740 0.01870 0.02128 0.02202 Eigenvalues --- 0.02299 0.02340 0.02609 0.02720 0.02889 Eigenvalues --- 0.09335 0.09849 0.11343 0.12059 0.12386 Eigenvalues --- 0.12940 0.15467 0.15937 0.18540 0.18854 Eigenvalues --- 0.19234 0.20785 0.21592 0.23256 0.26128 Eigenvalues --- 0.31084 0.32557 0.33772 0.34499 0.35269 Eigenvalues --- 0.35522 0.35677 0.35789 0.35958 0.36521 Eigenvalues --- 0.39063 0.42625 0.45051 0.48027 0.48943 Eigenvalues --- 0.507341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45382413D-06 EMin= 7.53708983D-03 Quartic linear search produced a step of -0.01821. Iteration 1 RMS(Cart)= 0.00145031 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 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 2.63542 -0.00004 0.00000 0.00005 0.00006 2.63548 R2 2.63586 0.00001 -0.00001 -0.00004 -0.00004 2.63582 R3 2.04256 0.00004 0.00001 0.00004 0.00005 2.04261 R4 2.58027 -0.00016 0.00001 -0.00020 -0.00019 2.58007 R5 2.64229 -0.00012 -0.00001 -0.00031 -0.00032 2.64197 R6 2.68221 0.00014 0.00003 0.00047 0.00049 2.68270 R7 2.05607 -0.00001 0.00000 -0.00006 -0.00005 2.05602 R8 2.06817 -0.00001 0.00001 -0.00009 -0.00008 2.06809 R9 2.06774 0.00009 0.00002 0.00026 0.00028 2.06802 R10 2.61731 0.00003 0.00001 0.00014 0.00015 2.61746 R11 2.04650 -0.00001 0.00000 -0.00003 -0.00004 2.04647 R12 2.63590 0.00011 0.00000 0.00017 0.00017 2.63608 R13 2.04813 -0.00003 0.00000 -0.00008 -0.00009 2.04804 R14 2.62193 -0.00011 0.00000 -0.00021 -0.00021 2.62172 R15 2.04623 0.00000 0.00000 0.00001 0.00001 2.04624 R16 2.04816 0.00001 0.00000 0.00005 0.00005 2.04822 A1 2.08539 -0.00004 0.00000 -0.00019 -0.00019 2.08520 A2 2.11350 -0.00007 -0.00002 -0.00059 -0.00061 2.11289 A3 2.08430 0.00011 0.00002 0.00078 0.00080 2.08510 A4 2.17407 -0.00028 -0.00003 -0.00096 -0.00099 2.17307 A5 2.09024 0.00014 0.00001 0.00056 0.00057 2.09081 A6 2.01888 0.00014 0.00002 0.00040 0.00043 2.01930 A7 2.06702 -0.00021 -0.00003 -0.00053 -0.00056 2.06647 A8 1.84777 0.00006 0.00000 0.00028 0.00028 1.84805 A9 1.94473 -0.00003 -0.00004 -0.00006 -0.00010 1.94463 A10 1.94467 0.00000 0.00004 -0.00017 -0.00013 1.94454 A11 1.90706 0.00006 0.00006 0.00063 0.00069 1.90775 A12 1.90808 -0.00003 -0.00005 -0.00018 -0.00023 1.90785 A13 1.91017 -0.00005 -0.00001 -0.00046 -0.00046 1.90970 A14 2.09543 -0.00009 -0.00001 -0.00041 -0.00041 2.09502 A15 2.06980 0.00006 0.00001 0.00031 0.00032 2.07012 A16 2.11795 0.00004 0.00000 0.00010 0.00010 2.11804 A17 2.10480 -0.00003 0.00000 -0.00009 -0.00009 2.10471 A18 2.08358 -0.00002 0.00000 -0.00018 -0.00018 2.08340 A19 2.09480 0.00005 0.00001 0.00027 0.00027 2.09508 A20 2.07913 0.00007 0.00001 0.00035 0.00035 2.07949 A21 2.10174 0.00000 0.00000 0.00012 0.00012 2.10186 A22 2.10231 -0.00007 -0.00001 -0.00047 -0.00047 2.10184 A23 2.11138 -0.00005 -0.00001 -0.00022 -0.00023 2.11114 A24 2.07653 0.00004 0.00001 0.00036 0.00037 2.07689 A25 2.09528 0.00000 0.00000 -0.00013 -0.00014 2.09515 D1 -3.14095 0.00000 -0.00019 0.00030 0.00011 -3.14085 D2 0.00134 -0.00002 0.00028 -0.00148 -0.00119 0.00014 D3 -0.00042 0.00002 -0.00022 0.00094 0.00072 0.00030 D4 -3.14132 0.00000 0.00025 -0.00083 -0.00058 3.14129 D5 -0.00093 0.00002 -0.00008 0.00081 0.00072 -0.00021 D6 3.14099 0.00001 -0.00007 0.00049 0.00042 3.14141 D7 -3.14148 0.00000 -0.00005 0.00017 0.00012 -3.14136 D8 0.00044 -0.00001 -0.00004 -0.00014 -0.00018 0.00026 D9 -0.00032 0.00002 0.00000 0.00000 0.00000 -0.00031 D10 3.14061 0.00004 -0.00046 0.00171 0.00125 -3.14133 D11 -0.00086 0.00001 -0.00032 0.00109 0.00077 -0.00009 D12 -3.14152 0.00000 -0.00027 0.00033 0.00005 -3.14147 D13 3.14137 -0.00001 0.00012 -0.00053 -0.00042 3.14095 D14 0.00071 -0.00002 0.00016 -0.00129 -0.00113 -0.00043 D15 3.13912 -0.00002 0.00135 0.00003 0.00138 3.14050 D16 -1.07256 0.00007 0.00139 0.00093 0.00232 -1.07023 D17 1.06641 -0.00001 0.00138 0.00017 0.00156 1.06797 D18 -0.00005 0.00001 0.00015 -0.00001 0.00014 0.00009 D19 3.14107 0.00001 0.00009 0.00018 0.00027 3.14134 D20 3.14059 0.00002 0.00011 0.00077 0.00088 3.14147 D21 -0.00148 0.00002 0.00004 0.00096 0.00100 -0.00047 D22 0.00046 -0.00002 0.00004 -0.00066 -0.00062 -0.00015 D23 -3.14121 -0.00001 -0.00006 -0.00059 -0.00065 3.14133 D24 -3.14065 -0.00001 0.00011 -0.00085 -0.00074 -3.14139 D25 0.00086 -0.00001 0.00001 -0.00078 -0.00077 0.00009 D26 0.00003 0.00000 -0.00008 0.00026 0.00018 0.00021 D27 3.14129 0.00001 -0.00010 0.00058 0.00049 -3.14141 D28 -3.14149 0.00000 0.00003 0.00019 0.00022 -3.14127 D29 -0.00023 0.00001 0.00001 0.00051 0.00052 0.00029 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.006223 0.001800 NO RMS Displacement 0.001451 0.001200 NO Predicted change in Energy=-7.597637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170536 -0.791458 0.424227 2 6 0 0.071679 0.330588 1.216281 3 8 0 1.255335 0.593375 1.843969 4 6 0 2.321668 -0.330840 1.688744 5 6 0 -0.939001 1.277549 1.407054 6 6 0 -2.176468 1.100563 0.810521 7 6 0 -2.428298 -0.018429 0.016589 8 6 0 -1.421971 -0.955120 -0.169605 9 1 0 0.596103 -1.536142 0.262792 10 1 0 -1.601757 -1.829907 -0.783770 11 1 0 -3.396766 -0.154268 -0.448305 12 1 0 -2.952232 1.841265 0.965850 13 1 0 -0.730036 2.141534 2.025627 14 1 0 3.152059 0.073181 2.264036 15 1 0 2.055821 -1.317324 2.080989 16 1 0 2.619694 -0.424565 0.639936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394635 0.000000 3 O 2.442649 1.365317 0.000000 4 C 2.832358 2.392313 1.419625 0.000000 5 C 2.416047 1.398072 2.339679 3.646674 0.000000 6 C 2.784374 2.410740 3.619741 4.801398 1.385100 7 C 2.420999 2.794809 4.157255 5.045382 2.414738 8 C 1.394816 2.409298 3.690567 4.225875 2.775595 9 H 1.080902 2.160750 2.733047 2.542374 3.403342 10 H 2.141501 3.386493 4.576055 4.873786 3.859435 11 H 3.402336 3.877634 5.239803 6.107262 3.396037 12 H 3.868129 3.389527 4.475705 5.749316 2.136711 13 H 3.388210 2.139465 2.524181 3.941956 1.082944 14 H 3.895142 3.263861 2.011125 1.088000 4.349907 15 H 2.824546 2.720322 2.085120 1.094386 4.019516 16 H 2.822503 2.719340 2.085035 1.094350 4.018703 6 7 8 9 10 6 C 0.000000 7 C 1.394951 0.000000 8 C 2.399114 1.387355 0.000000 9 H 3.865149 3.392797 2.144103 0.000000 10 H 3.385220 2.145973 1.083870 2.451975 0.000000 11 H 2.156008 1.082825 2.149152 4.284652 2.478379 12 H 1.083778 2.152687 3.383892 4.948924 4.285144 13 H 2.156912 3.403787 3.858378 4.288534 4.942161 14 H 5.617956 6.016627 5.282212 3.623232 5.958996 15 H 5.037116 5.104527 4.158293 2.341900 4.674127 16 H 5.035701 5.102522 4.155948 2.339393 4.671463 11 12 13 14 15 11 H 0.000000 12 H 2.485879 0.000000 13 H 4.301453 2.480211 0.000000 14 H 7.091942 6.486430 4.405177 0.000000 15 H 6.122151 6.025015 4.441594 1.780097 0.000000 16 H 6.120059 6.023833 4.441361 1.780130 1.786506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0702659 1.5653568 1.2052613 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0384782465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200433/Gau-7846.chk" B after Tr= 0.000080 0.000020 0.000495 Rot= 1.000000 0.000043 0.000019 0.000003 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) = -346.877064268 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=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 0.000007585 -0.000008838 0.000011646 2 6 0.000004206 0.000027295 -0.000047086 3 8 0.000019546 -0.000053613 0.000008664 4 6 0.000015111 0.000005513 0.000019487 5 6 0.000005713 -0.000008997 0.000007553 6 6 -0.000015368 0.000013819 0.000020763 7 6 0.000017198 -0.000000124 -0.000005944 8 6 -0.000030834 0.000009922 -0.000007757 9 1 -0.000015118 0.000006532 -0.000002004 10 1 -0.000005135 0.000012974 0.000000876 11 1 -0.000005572 0.000017178 0.000004894 12 1 0.000008138 0.000004759 0.000000924 13 1 0.000003309 -0.000008543 0.000009177 14 1 -0.000002666 -0.000009658 -0.000004876 15 1 -0.000001919 -0.000007455 -0.000008029 16 1 -0.000004192 -0.000000763 -0.000008287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053613 RMS 0.000015209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086468 RMS 0.000013094 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 43 out of 43 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= -6.92D-07 DEPred=-7.60D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 5.10D-03 DXMaxT set to 6.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00749 0.01743 0.01870 0.02085 0.02201 Eigenvalues --- 0.02307 0.02346 0.02637 0.02750 0.02918 Eigenvalues --- 0.09312 0.09751 0.11351 0.12017 0.12400 Eigenvalues --- 0.12883 0.15451 0.15937 0.18602 0.18863 Eigenvalues --- 0.19150 0.20834 0.21592 0.23265 0.27155 Eigenvalues --- 0.31263 0.32562 0.33739 0.34577 0.35231 Eigenvalues --- 0.35502 0.35682 0.35777 0.35957 0.36913 Eigenvalues --- 0.39187 0.42689 0.45391 0.48204 0.48853 Eigenvalues --- 0.521831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.07773218D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91673 0.08327 Iteration 1 RMS(Cart)= 0.00022017 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 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 2.63548 0.00000 0.00000 -0.00002 -0.00002 2.63545 R2 2.63582 0.00002 0.00000 0.00004 0.00005 2.63587 R3 2.04261 -0.00001 0.00000 -0.00002 -0.00002 2.04258 R4 2.58007 0.00003 0.00002 0.00001 0.00002 2.58010 R5 2.64197 0.00000 0.00003 -0.00001 0.00001 2.64199 R6 2.68270 -0.00001 -0.00004 -0.00002 -0.00006 2.68264 R7 2.05602 0.00000 0.00000 -0.00001 -0.00001 2.05601 R8 2.06809 0.00000 0.00001 -0.00001 0.00000 2.06808 R9 2.06802 0.00000 -0.00002 0.00004 0.00002 2.06804 R10 2.61746 0.00000 -0.00001 0.00001 0.00000 2.61746 R11 2.04647 0.00000 0.00000 -0.00002 -0.00001 2.04646 R12 2.63608 0.00000 -0.00001 0.00003 0.00002 2.63609 R13 2.04804 0.00000 0.00001 -0.00002 -0.00002 2.04803 R14 2.62172 -0.00001 0.00002 -0.00005 -0.00004 2.62168 R15 2.04624 0.00000 0.00000 0.00001 0.00001 2.04625 R16 2.04822 -0.00001 0.00000 -0.00001 -0.00002 2.04820 A1 2.08520 0.00000 0.00002 -0.00003 -0.00001 2.08519 A2 2.11289 0.00000 0.00005 -0.00006 -0.00001 2.11288 A3 2.08510 0.00000 -0.00007 0.00009 0.00002 2.08512 A4 2.17307 0.00003 0.00008 -0.00004 0.00005 2.17312 A5 2.09081 -0.00001 -0.00005 0.00004 -0.00001 2.09080 A6 2.01930 -0.00002 -0.00004 0.00000 -0.00004 2.01927 A7 2.06647 0.00009 0.00005 0.00023 0.00028 2.06675 A8 1.84805 -0.00001 -0.00002 -0.00001 -0.00003 1.84802 A9 1.94463 0.00000 0.00001 0.00002 0.00003 1.94465 A10 1.94454 -0.00001 0.00001 -0.00006 -0.00005 1.94449 A11 1.90775 0.00000 -0.00006 0.00010 0.00004 1.90780 A12 1.90785 0.00000 0.00002 -0.00002 0.00000 1.90785 A13 1.90970 0.00001 0.00004 -0.00003 0.00001 1.90971 A14 2.09502 0.00001 0.00003 0.00000 0.00003 2.09505 A15 2.07012 0.00000 -0.00003 0.00002 -0.00001 2.07011 A16 2.11804 -0.00001 -0.00001 -0.00001 -0.00002 2.11802 A17 2.10471 -0.00001 0.00001 -0.00004 -0.00003 2.10468 A18 2.08340 0.00001 0.00002 0.00003 0.00004 2.08344 A19 2.09508 0.00000 -0.00002 0.00001 -0.00001 2.09506 A20 2.07949 0.00000 -0.00003 0.00005 0.00002 2.07950 A21 2.10186 -0.00001 -0.00001 -0.00004 -0.00005 2.10181 A22 2.10184 0.00000 0.00004 -0.00001 0.00003 2.10187 A23 2.11114 0.00000 0.00002 -0.00001 0.00001 2.11115 A24 2.07689 0.00000 -0.00003 0.00001 -0.00002 2.07688 A25 2.09515 0.00000 0.00001 0.00000 0.00001 2.09516 D1 -3.14085 -0.00001 -0.00001 -0.00013 -0.00013 -3.14098 D2 0.00014 0.00001 0.00010 0.00006 0.00016 0.00030 D3 0.00030 -0.00001 -0.00006 0.00003 -0.00003 0.00028 D4 3.14129 0.00001 0.00005 0.00021 0.00026 3.14156 D5 -0.00021 0.00000 -0.00006 0.00008 0.00002 -0.00019 D6 3.14141 0.00000 -0.00004 0.00009 0.00006 3.14147 D7 -3.14136 0.00000 -0.00001 -0.00008 -0.00009 -3.14145 D8 0.00026 0.00000 0.00002 -0.00006 -0.00005 0.00021 D9 -0.00031 0.00002 0.00000 0.00000 0.00000 -0.00031 D10 -3.14133 0.00000 -0.00010 -0.00017 -0.00028 3.14158 D11 -0.00009 -0.00001 -0.00006 -0.00014 -0.00020 -0.00029 D12 -3.14147 -0.00001 0.00000 -0.00024 -0.00025 3.14147 D13 3.14095 0.00001 0.00003 0.00003 0.00006 3.14102 D14 -0.00043 0.00001 0.00009 -0.00008 0.00002 -0.00041 D15 3.14050 0.00000 -0.00011 0.00018 0.00006 3.14056 D16 -1.07023 0.00000 -0.00019 0.00030 0.00011 -1.07012 D17 1.06797 0.00000 -0.00013 0.00024 0.00011 1.06807 D18 0.00009 0.00000 -0.00001 0.00009 0.00007 0.00017 D19 3.14134 0.00000 -0.00002 0.00019 0.00017 3.14151 D20 3.14147 0.00000 -0.00007 0.00020 0.00012 3.14159 D21 -0.00047 0.00000 -0.00008 0.00030 0.00022 -0.00025 D22 -0.00015 0.00000 0.00005 0.00004 0.00010 -0.00006 D23 3.14133 0.00000 0.00005 -0.00006 -0.00001 3.14132 D24 -3.14139 0.00000 0.00006 -0.00006 0.00000 -3.14140 D25 0.00009 0.00000 0.00006 -0.00017 -0.00011 -0.00002 D26 0.00021 0.00000 -0.00002 -0.00013 -0.00014 0.00007 D27 -3.14141 -0.00001 -0.00004 -0.00014 -0.00018 3.14159 D28 -3.14127 0.00000 -0.00002 -0.00002 -0.00004 -3.14131 D29 0.00029 0.00000 -0.00004 -0.00004 -0.00008 0.00021 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.246268D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3946 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3948 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0809 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3981 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4196 -DE/DX = 0.0 ! ! R7 R(4,14) 1.088 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0944 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0943 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3851 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.395 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3874 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0828 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.4732 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.0595 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.4673 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.5079 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.7945 -DE/DX = 0.0 ! ! A6 A(3,2,5) 115.6976 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.3998 -DE/DX = 0.0001 ! ! A8 A(3,4,14) 105.8856 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.4189 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.4142 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.3062 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.3118 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.4178 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.0358 -DE/DX = 0.0 ! ! A15 A(2,5,13) 118.6092 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.355 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5911 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.37 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.039 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1458 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.4276 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.4266 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.9597 -DE/DX = 0.0 ! ! A24 A(1,8,10) 118.9972 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0431 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.9572 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 0.0082 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 0.0173 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 179.9828 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) -0.0118 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.9897 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -179.9868 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.0147 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.018 -DE/DX = 0.0 ! ! D10 D(5,2,3,4) 180.0152 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -0.0052 -DE/DX = 0.0 ! ! D12 D(1,2,5,13) 180.007 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) 179.9633 -DE/DX = 0.0 ! ! D14 D(3,2,5,13) -0.0246 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 179.9372 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -61.3198 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 61.1899 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.0054 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) 179.9855 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 179.9929 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) -0.027 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0087 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.985 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.9886 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) 0.0051 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.012 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 180.0105 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) -179.9818 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.0168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -346.877082 -346.876943 -346.876541 -346.875911 -346.875111 R1 1.394829 1.394701 1.394719 1.394790 1.394752 R2 1.394720 1.394681 1.394254 1.393530 1.392747 R3 1.080984 1.081075 1.081298 1.081613 1.081971 R4 1.365351 1.365633 1.366346 1.367746 1.369452 R5 1.397937 1.397862 1.397364 1.396436 1.395378 R6 1.419478 1.419786 1.420674 1.422072 1.423531 R7 1.087948 1.088023 1.088146 1.088331 1.088500 R8 1.094364 1.094431 1.094386 1.094410 1.094208 R9 1.094364 1.094223 1.094101 1.093782 1.093672 R10 1.385160 1.385255 1.385728 1.386571 1.387504 R11 1.082928 1.082933 1.082932 1.082906 1.082901 R12 1.394873 1.394879 1.394558 1.393972 1.393346 R13 1.083772 1.083774 1.083781 1.083773 1.083751 R14 1.387424 1.387481 1.387872 1.388570 1.389321 R15 1.082826 1.082837 1.082860 1.082895 1.082930 R16 1.083856 1.083860 1.083870 1.083855 1.083846 A1 119.464338 119.471359 119.496050 119.532425 119.577357 A2 121.057583 121.027553 120.926786 120.765884 120.591964 A3 119.478079 119.501077 119.577162 119.701682 119.830678 A4 124.510874 124.439269 124.242061 123.921113 123.526477 A5 119.807912 119.815242 119.826242 119.855758 119.887751 A6 115.681214 115.735104 115.890988 116.140450 116.461724 A7 118.410900 118.359949 118.245091 118.017104 117.688760 A8 105.896888 105.918598 105.965819 106.023634 106.070112 A9 111.405616 111.513094 111.646594 111.744226 111.814641 A10 111.405616 111.303359 111.176793 111.068698 110.986539 A11 109.318696 109.145029 109.016397 108.891894 108.817508 A12 109.318696 109.463340 109.552941 109.628688 109.665665 A13 109.410400 109.412249 109.398249 109.400480 109.403869 A14 120.027432 120.023546 120.012186 119.986729 119.961620 A15 118.604681 118.602406 118.609648 118.637330 118.661964 A16 121.367887 121.374048 121.378163 121.375938 121.376361 A17 120.589285 120.581191 120.568030 120.545434 120.515224 A18 119.360906 119.374144 119.384659 119.405283 119.430419 A19 120.049809 120.044593 120.047087 120.048782 120.053782 A20 119.156682 119.166731 119.190514 119.236175 119.289336 A21 120.418105 120.409679 120.401652 120.388065 120.372135 A22 120.425213 120.423587 120.407826 120.375753 120.338503 A23 120.954350 120.941473 120.904709 120.838821 120.761357 A24 119.016970 119.023720 119.060725 119.129996 119.203877 A25 120.028679 120.034660 120.034093 120.030125 120.032945 D1 180.000000 179.036113 178.161977 177.392761 176.843821 D2 0.000000 0.260105 0.581000 0.830409 1.039691 D3 0.000000 -1.003490 -1.823051 -2.641549 -3.165056 D4 180.000000 -179.779499 -179.404028 -179.203900 -178.969185 D5 0.000000 -0.212452 -0.423431 -0.599819 -0.758078 D6 180.000000 179.926877 179.826483 179.774216 179.732751 D7 180.000000 179.826540 179.561801 179.434121 179.250730 D8 0.000000 -0.034130 -0.188285 -0.191844 -0.258442 D9 0.000000 8.570994 17.142074 25.713055 34.284083 D10 180.000000 -172.607911 -165.190617 -157.607913 -149.779255 D11 0.000000 -0.155217 -0.370384 -0.524899 -0.639843 D12 180.000000 179.851655 179.609203 179.455052 179.276326 D13 180.000000 -179.034620 -178.147644 -177.347578 -176.733158 D14 0.000000 0.972252 1.831943 2.632372 3.183011 D15 180.000000 175.808089 171.877249 168.663837 166.724169 D16 -61.242305 -65.571907 -69.556753 -72.832057 -74.794773 D17 61.242305 56.918696 52.920255 49.639705 47.672339 D18 0.000000 -0.001692 -0.006344 -0.022176 -0.053824 D19 180.000000 -179.904140 -179.834162 -179.764749 -179.778295 D20 180.000000 179.991242 -179.985354 -180.001565 -179.967666 D21 0.000000 0.088793 0.186828 0.255862 0.307863 D22 0.000000 0.051320 0.167097 0.256574 0.339396 D23 180.000000 -179.928337 -179.799978 -179.773778 -179.719127 D24 180.000000 179.953115 179.993775 -180.002510 -179.937852 D25 0.000000 -0.026542 0.026700 -0.032861 0.003625 D26 0.000000 0.056581 0.049373 0.056628 0.069253 D27 180.000000 179.915852 179.797041 179.679242 179.574370 D28 180.000000 -179.963764 -179.983554 -179.913024 -179.872244 D29 0.000000 -0.104493 -0.235887 -0.290410 -0.367127 6 7 8 9 10 Eigenvalues -- -346.874256 -346.873521 -346.873031 -346.872754 -346.872579 R1 1.394633 1.394429 1.394096 1.393674 1.393024 R2 1.391977 1.391273 1.390749 1.390431 1.390521 R3 1.082283 1.082604 1.082964 1.083326 1.083490 R4 1.371942 1.374752 1.377237 1.378977 1.380266 R5 1.394226 1.393077 1.392154 1.391436 1.391229 R6 1.424810 1.425599 1.426365 1.426671 1.427062 R7 1.088660 1.088720 1.088705 1.088787 1.088864 R8 1.094010 1.093830 1.093612 1.093920 1.094380 R9 1.093658 1.093882 1.094373 1.094778 1.094944 R10 1.388567 1.389636 1.390532 1.391221 1.391462 R11 1.082894 1.082904 1.082962 1.083050 1.083158 R12 1.392614 1.391889 1.391408 1.391158 1.391244 R13 1.083739 1.083728 1.083729 1.083717 1.083711 R14 1.390154 1.390978 1.391602 1.392051 1.392122 R15 1.082987 1.083045 1.083107 1.083160 1.083206 R16 1.083831 1.083809 1.083797 1.083766 1.083738 A1 119.613150 119.637840 119.659827 119.674403 119.675103 A2 120.424823 120.259137 120.036515 119.744876 119.488636 A3 119.961899 120.101760 120.299229 120.574265 120.829784 A4 123.103379 122.621578 121.990445 121.264889 120.619042 A5 119.932119 119.991148 120.071467 120.172020 120.265085 A6 116.817704 117.245646 117.818739 118.464836 119.038217 A7 117.315821 116.824785 116.208597 115.538454 114.957118 A8 106.112256 106.146316 106.231094 106.383005 106.488651 A9 111.936810 112.060310 111.998639 111.748438 111.441507 A10 110.889382 110.775940 110.688088 110.726615 110.846611 A11 108.768851 108.804336 108.996504 109.193976 109.348824 A12 109.654857 109.626089 109.597466 109.563820 109.546180 A13 109.396070 109.348111 109.260007 109.167957 109.120391 A14 119.940290 119.916232 119.866847 119.795591 119.731389 A15 118.689786 118.729295 118.796812 118.899647 118.997573 A16 121.369697 121.353857 121.334885 121.302184 121.267244 A17 120.468853 120.414872 120.370135 120.335135 120.306325 A18 119.469002 119.510591 119.554241 119.587704 119.622542 A19 120.061611 120.074134 120.075427 120.077150 120.071038 A20 119.355013 119.427947 119.510158 119.599382 119.675804 A21 120.348955 120.322330 120.279799 120.235953 120.185532 A22 120.295913 120.249377 120.209300 120.163530 120.137286 A23 120.682057 120.604003 120.515349 120.419003 120.343625 A24 119.287645 119.373871 119.457267 119.550897 119.618803 A25 120.027683 120.018882 120.023499 120.026067 120.034277 D1 176.561427 176.600939 176.829310 177.077556 177.329029 D2 1.108657 1.048079 0.888562 0.737142 0.564182 D3 -3.308237 -2.990706 -2.407581 -2.003639 -1.753001 D4 -178.761007 -178.543567 -178.348329 -178.344053 -178.517848 D5 -0.816630 -0.773504 -0.658616 -0.533769 -0.373167 D6 179.771457 179.881537 -179.941808 -179.803467 -179.713096 D7 179.053645 178.818794 178.576238 178.539663 178.696291 D8 -0.358268 -0.526166 -0.706954 -0.730034 -0.643638 D9 42.854959 51.426001 59.997004 68.568024 77.139015 D10 -141.560400 -132.906122 -123.974777 -115.030747 -106.056899 D11 -0.652142 -0.573142 -0.431734 -0.347040 -0.286098 D12 179.176899 179.145249 179.135318 179.076585 179.014467 D13 -176.384462 -176.360548 -176.539313 -176.788879 -177.101779 D14 3.444580 3.357843 3.027739 2.634746 2.198787 D15 167.358518 170.948460 176.960394 -179.711347 -179.072169 D16 -74.126622 -70.404841 -64.141398 -60.618600 -59.897907 D17 48.347157 52.012726 58.056208 61.313691 61.845147 D18 -0.107975 -0.186164 -0.262354 -0.251222 -0.185725 D19 -179.842346 -179.955586 179.899219 179.785489 179.702536 D20 -179.932331 -179.896993 -179.818158 -179.660661 -179.470018 D21 0.333299 0.333585 0.343415 0.376049 0.418242 D22 0.403158 0.462393 0.492437 0.453714 0.375256 D23 -179.721879 -179.750852 -179.820606 -179.933112 179.948889 D24 -179.864048 -179.769487 -179.669981 -179.583177 -179.512502 D25 0.010915 0.017268 0.016977 0.029997 0.061132 D26 0.061981 0.020105 -0.029620 -0.059227 -0.094351 D27 179.469552 179.360845 179.249513 179.206995 179.242828 D28 -179.813050 -179.766809 -179.716802 -179.672685 -179.668193 D29 -0.405478 -0.426069 -0.437668 -0.406463 -0.331014 11 12 13 14 15 Eigenvalues -- -346.872481 -346.872467 -346.872524 -346.872665 -346.872906 R1 1.392259 1.391686 1.391295 1.391369 1.391895 R2 1.390888 1.391209 1.391455 1.391339 1.390853 R3 1.083444 1.083331 1.083194 1.083081 1.082984 R4 1.381126 1.381096 1.380689 1.379496 1.377910 R5 1.391499 1.392057 1.392725 1.393406 1.393891 R6 1.427127 1.427208 1.427068 1.426819 1.426329 R7 1.088905 1.088924 1.088885 1.088812 1.088739 R8 1.094769 1.094954 1.095010 1.094896 1.094622 R9 1.094995 1.094822 1.094525 1.094011 1.093650 R10 1.391340 1.391007 1.390630 1.390429 1.390553 R11 1.083309 1.083420 1.083462 1.083399 1.083107 R12 1.391545 1.391833 1.392084 1.392145 1.391865 R13 1.083709 1.083717 1.083731 1.083758 1.083782 R14 1.391914 1.391649 1.391367 1.391211 1.391305 R15 1.083240 1.083237 1.083214 1.083171 1.083116 R16 1.083727 1.083713 1.083707 1.083721 1.083740 A1 119.673801 119.686815 119.708016 119.762727 119.825556 A2 119.303093 119.146455 119.034420 118.925963 118.838192 A3 121.016776 121.161312 121.253392 121.307810 121.333667 A4 120.101596 119.664580 119.216110 118.707764 118.107724 A5 120.323559 120.325418 120.298990 120.220108 120.123139 A6 119.514662 119.959674 120.435627 121.021759 121.722829 A7 114.624555 114.564750 114.801227 115.300257 115.965161 A8 106.538974 106.541377 106.509823 106.430422 106.291633 A9 111.218328 111.028335 110.876797 110.765644 110.698546 A10 110.986162 111.155619 111.381017 111.626294 111.934536 A11 109.440711 109.505484 109.537880 109.563915 109.577186 A12 109.526765 109.468695 109.387890 109.264002 109.068172 A13 109.085541 109.096950 109.100686 109.137856 109.206463 A14 119.690028 119.678384 119.671210 119.670819 119.666604 A15 119.094985 119.235110 119.406247 119.652636 119.933212 A16 121.210149 121.080416 120.915269 120.668877 120.392967 A17 120.289567 120.293699 120.324279 120.389123 120.475692 A18 119.649398 119.651281 119.631808 119.580833 119.498531 A19 120.060479 120.053583 120.041383 120.026937 120.022972 A20 119.721305 119.726107 119.697373 119.631421 119.544633 A21 120.144051 120.133552 120.135302 120.157171 120.198941 A22 120.133204 120.138926 120.166116 120.210551 120.256048 A23 120.300498 120.288831 120.299032 120.323893 120.361902 A24 119.648149 119.656305 119.635701 119.599474 119.557195 A25 120.049462 120.054097 120.065169 120.076580 120.080376 D1 177.525338 177.603683 177.500396 177.340322 177.288754 D2 0.360094 0.184596 0.041980 -0.105095 -0.279041 D3 -1.568913 -1.559544 -1.766012 -1.988061 -2.134178 D4 -178.734156 -178.978630 -179.224428 -179.433477 -179.701974 D5 -0.150806 0.063021 0.255335 0.432492 0.561995 D6 -179.650752 -179.618749 -179.630378 -179.651289 -179.701811 D7 178.927562 179.208974 179.505054 179.744478 179.970177 D8 -0.572384 -0.472797 -0.380659 -0.339303 -0.293629 D9 85.710066 94.281000 102.852036 111.423016 119.994006 D10 -97.101734 -88.290358 -79.693104 -71.152826 -62.479248 D11 -0.244965 -0.246163 -0.268558 -0.263026 -0.159290 D12 178.964684 178.865965 178.759446 178.736599 178.867468 D13 -177.426810 -177.657616 -177.695748 -177.648456 -177.637067 D14 1.782840 1.454511 1.332256 1.351168 1.389691 D15 -179.533235 179.565968 178.908812 179.039856 -178.740240 D16 -60.341433 -61.268161 -61.989138 -61.935459 -59.818815 D17 61.300061 60.373798 59.708018 59.901064 62.272588 D18 -0.080442 0.060636 0.199890 0.307586 0.319814 D19 179.648367 179.624735 179.621566 179.666567 179.710651 D20 -179.272955 -179.034717 -178.813121 -178.681673 -178.702394 D21 0.455854 0.529382 0.608555 0.677308 0.688442 D22 0.287828 0.184737 0.094664 0.016540 -0.040340 D23 179.851792 179.752625 179.695317 179.680535 179.736622 D24 -179.439862 -179.377602 -179.324636 -179.339576 -179.427980 D25 0.124102 0.190286 0.276017 0.324419 0.348982 D26 -0.171597 -0.246883 -0.323410 -0.388276 -0.402386 D27 179.326334 179.433617 179.561810 179.695906 179.862804 D28 -179.735609 -179.814747 -179.923939 179.947911 179.820782 D29 -0.237677 -0.134248 -0.038718 0.032094 0.085972 16 17 18 19 20 Eigenvalues -- -346.873321 -346.874031 -346.874907 -346.875753 -346.876446 R1 1.392918 1.394061 1.395250 1.396355 1.397255 R2 1.389890 1.388822 1.387716 1.386690 1.385851 R3 1.082926 1.082877 1.082873 1.082882 1.082914 R4 1.375539 1.372631 1.370069 1.368029 1.366567 R5 1.394137 1.394345 1.394464 1.394560 1.394643 R6 1.425743 1.424960 1.423646 1.422080 1.420706 R7 1.088727 1.088707 1.088566 1.088359 1.088170 R8 1.094074 1.093690 1.093711 1.093870 1.094072 R9 1.093684 1.093964 1.094134 1.094298 1.094405 R10 1.391134 1.391900 1.392709 1.393532 1.394218 R11 1.082706 1.082373 1.082002 1.081629 1.081320 R12 1.391196 1.390332 1.389437 1.388585 1.387894 R13 1.083800 1.083814 1.083824 1.083832 1.083845 R14 1.391800 1.392502 1.393266 1.393966 1.394541 R15 1.083052 1.083002 1.082944 1.082894 1.082854 R16 1.083753 1.083765 1.083766 1.083766 1.083761 A1 119.884257 119.905003 119.930008 119.962636 120.001044 A2 118.747855 118.711611 118.680160 118.649255 118.621941 A3 121.365761 121.381669 121.388753 121.387499 121.376712 A4 117.486911 117.022184 116.610657 116.244734 115.957050 A5 120.035302 119.976024 119.924173 119.877836 119.838025 A6 122.458185 122.998996 123.465094 123.877300 124.204694 A7 116.633701 117.189528 117.637112 117.977957 118.205481 A8 106.150398 106.109756 106.062755 106.004696 105.951947 A9 110.748347 110.829507 110.913103 111.014106 111.137098 A10 112.072726 111.988521 111.899195 111.790301 111.670660 A11 109.616103 109.682629 109.689401 109.656973 109.577439 A12 108.849777 108.771092 108.798129 108.885553 109.005735 A13 109.325711 109.378716 109.396399 109.406380 109.413723 A14 119.640904 119.613533 119.578296 119.537090 119.497223 A15 120.212185 120.395499 120.577135 120.762316 120.930870 A16 120.142452 119.988487 119.842712 119.699199 119.571035 A17 120.576467 120.654984 120.737822 120.821281 120.896626 A18 119.404741 119.315668 119.225094 119.137628 119.067621 A19 120.017399 120.028924 120.036973 120.041064 120.035748 A20 119.454825 119.381266 119.311196 119.248138 119.197521 A21 120.244058 120.293472 120.337628 120.379403 120.405311 A22 120.301116 120.325043 120.350729 120.372021 120.396905 A23 120.403734 120.460233 120.508361 120.544809 120.564766 A24 119.517045 119.475693 119.439075 119.409900 119.385872 A25 120.077490 120.061041 120.049246 120.042601 120.047851 D1 177.689960 178.247656 178.654198 179.003365 179.311616 D2 -0.739122 -1.162284 -1.249088 -1.122740 -0.855814 D3 -1.786863 -1.282314 -0.973321 -0.716663 -0.490948 D4 179.784054 179.307745 179.123393 179.157232 179.341622 D5 0.770915 0.918982 0.888911 0.759167 0.556426 D6 -179.707457 -179.714163 -179.773390 -179.837166 -179.890539 D7 -179.766282 -179.563894 -179.493894 -179.528645 -179.646569 D8 -0.244654 -0.197038 -0.156195 -0.124978 -0.093534 D9 128.565018 137.136024 145.707022 154.277980 162.849009 D10 -53.046745 -43.473423 -34.393456 -25.590317 -16.975381 D11 0.268446 0.711077 0.870627 0.826124 0.654139 D12 179.501500 -179.862008 -179.625821 -179.604823 -179.686940 D13 -178.079940 -178.662171 -179.025721 -179.310109 -179.527885 D14 1.153114 0.764744 0.477832 0.258943 0.131036 D15 -172.421567 -167.346324 -166.609800 -168.309811 -171.554204 D16 -53.510285 -48.335571 -47.573686 -49.292637 -52.597591 D17 68.867278 74.109309 74.890938 73.180248 69.888036 D18 0.175388 -0.013315 -0.131020 -0.166831 -0.155121 D19 179.746176 179.749906 179.747595 179.773268 179.821028 D20 -179.058208 -179.442594 -179.638264 -179.740519 -179.818730 D21 0.512579 0.320628 0.240351 0.199580 0.157418 D22 -0.146405 -0.232171 -0.231149 -0.198568 -0.145639 D23 179.842054 179.937690 -179.988613 -179.958934 -179.959940 D24 -179.714565 -179.993707 179.891218 179.861872 179.878442 D25 0.273894 0.176154 0.133754 0.101506 0.064141 D26 -0.328431 -0.222203 -0.149091 -0.098620 -0.055665 D27 -179.847372 -179.585348 -179.482747 -179.498515 -179.605743 D28 179.683117 179.607881 179.608341 179.661763 179.758653 D29 0.164176 0.244736 0.274684 0.261868 0.208575 21 22 23 24 25 Eigenvalues -- -346.876903 -346.877067 -346.876922 -346.876475 -346.875772 R1 1.397857 1.398060 1.397840 1.397237 1.396331 R2 1.385304 1.385105 1.385301 1.385860 1.386689 R3 1.082935 1.082944 1.082929 1.082911 1.082890 R4 1.365670 1.365364 1.365685 1.366600 1.367996 R5 1.394673 1.394677 1.394697 1.394670 1.394621 R6 1.419787 1.419462 1.419789 1.420750 1.422090 R7 1.088032 1.087981 1.088025 1.088160 1.088372 R8 1.094266 1.094396 1.094457 1.094384 1.094285 R9 1.094435 1.094378 1.094247 1.094048 1.093841 R10 1.394696 1.394862 1.394652 1.394180 1.393501 R11 1.081075 1.080994 1.081087 1.081318 1.081672 R12 1.387427 1.387262 1.387448 1.387895 1.388576 R13 1.083855 1.083857 1.083853 1.083847 1.083837 R14 1.394926 1.395059 1.394910 1.394546 1.393991 R15 1.082829 1.082823 1.082834 1.082856 1.082890 R16 1.083760 1.083755 1.083763 1.083761 1.083763 A1 120.026546 120.037477 120.024622 120.000588 119.969240 A2 118.606587 118.598448 118.602650 118.623199 118.645720 A3 121.366775 121.364073 121.372668 121.375873 121.384339 A4 115.773801 115.707520 115.769454 115.961071 116.255048 A5 119.811794 119.801151 119.811538 119.834001 119.870728 A6 124.414294 124.491328 124.418889 124.204652 123.874053 A7 118.335722 118.378592 118.334930 118.183530 117.968378 A8 105.918218 105.903372 105.911901 105.945648 106.004318 A9 111.275622 111.416920 111.560860 111.677319 111.785498 A10 111.539168 111.403682 111.261718 111.134556 111.015384 A11 109.455805 109.304136 109.150247 109.006251 108.874777 A12 109.156146 109.311517 109.459869 109.585474 109.665789 A13 109.410935 109.415482 109.411025 109.407672 109.412027 A14 119.472171 119.464033 119.474838 119.502010 119.537235 A15 121.040135 121.081311 121.034167 120.920726 120.759146 A16 119.487391 119.454650 119.490810 119.576595 119.702382 A17 120.945648 120.963266 120.943073 120.895980 120.827224 A18 119.019030 119.002451 119.022468 119.069263 119.139823 A19 120.035322 120.034280 120.034458 120.034757 120.032940 A20 119.164255 119.151916 119.164639 119.194523 119.242859 A21 120.421886 120.428264 120.427083 120.406660 120.377484 A22 120.413783 120.419820 120.408182 120.398492 120.379149 A23 120.578047 120.582148 120.580072 120.568076 120.543970 A24 119.368521 119.363764 119.375140 119.386466 119.408668 A25 120.052983 120.054087 120.044385 120.043985 120.044651 D1 179.633080 179.953683 -179.689851 -179.325115 -178.986802 D2 -0.482963 -0.034949 0.430570 0.858027 1.157499 D3 -0.258169 -0.031361 0.222203 0.465875 0.712754 D4 179.625787 179.980007 -179.657377 -179.350983 -179.142945 D5 0.301974 0.017111 -0.274357 -0.555675 -0.769047 D6 -179.941673 -179.989352 179.956741 179.885742 179.829601 D7 -179.809843 -179.998268 179.816078 179.659215 179.539810 D8 -0.053489 -0.004730 0.047176 0.100632 0.138459 D9 171.419966 179.990996 -171.437969 -162.866968 -154.295949 D10 -8.457985 -0.020973 8.435372 16.940935 25.553339 D11 0.381230 0.027852 -0.337875 -0.654953 -0.859424 D12 -179.819889 -180.000621 179.819227 179.643824 179.546409 D13 -179.745441 -179.959721 179.793585 179.544146 179.296447 D14 0.053441 0.011806 -0.049314 -0.157077 -0.297720 D15 -175.548021 -179.988875 175.627387 171.659367 168.352122 D16 -56.682907 -61.238667 -65.724573 -69.782474 -73.153777 D17 65.804742 61.259193 56.768701 52.698261 49.323900 D18 -0.100263 -0.003016 0.090482 0.151453 0.174001 D19 179.891705 179.980250 -179.921973 -179.842234 -179.782529 D20 -179.902300 -179.975011 179.935830 179.856735 179.772507 D21 0.089668 0.008254 -0.076624 -0.136952 -0.184023 D22 -0.081425 -0.014776 0.066460 0.152281 0.216176 D23 -179.982242 179.981077 179.953856 179.945620 179.957811 D24 179.926688 180.002130 -179.920960 -179.854092 -179.827680 D25 0.025871 -0.002017 -0.033564 -0.060754 -0.086045 D26 -0.019734 0.007694 0.025752 0.050493 0.082328 D27 -179.774421 -179.985798 179.793109 179.606175 179.479873 D28 179.881092 -179.988159 -179.861666 -179.742863 -179.659303 D29 0.126405 0.018349 -0.094309 -0.187180 -0.261758 26 27 28 29 30 Eigenvalues -- -346.874918 -346.874038 -346.873331 -346.872917 -346.872690 R1 1.395201 1.393991 1.392791 1.391852 1.391336 R2 1.387722 1.388848 1.389978 1.390859 1.391343 R3 1.082876 1.082880 1.082907 1.082974 1.083073 R4 1.369993 1.372613 1.375580 1.377929 1.379532 R5 1.394514 1.394360 1.394208 1.393888 1.393383 R6 1.423572 1.424921 1.425719 1.426281 1.426730 R7 1.088581 1.088709 1.088724 1.088749 1.088825 R8 1.094194 1.093959 1.093671 1.093667 1.094071 R9 1.093661 1.093696 1.094102 1.094585 1.094862 R10 1.392717 1.391943 1.391141 1.390642 1.390489 R11 1.082045 1.082350 1.082640 1.083042 1.083355 R12 1.389404 1.390256 1.391123 1.391764 1.392090 R13 1.083825 1.083814 1.083804 1.083781 1.083764 R14 1.393310 1.392553 1.391802 1.391312 1.391191 R15 1.082938 1.082994 1.083061 1.083119 1.083169 R16 1.083764 1.083756 1.083743 1.083719 1.083709 A1 119.936423 119.915360 119.888349 119.835172 119.768782 A2 118.674441 118.704621 118.749845 118.830185 118.928836 A3 121.388024 121.378346 121.359813 121.332147 121.298992 A4 116.615970 117.017322 117.482199 118.079846 118.681970 A5 119.920747 119.969397 120.031262 120.115605 120.211804 A6 123.463238 123.010350 122.465136 121.758688 121.055714 A7 117.653912 117.214533 116.657062 115.994456 115.318887 A8 106.067888 106.107300 106.146552 106.281702 106.417949 A9 111.894528 111.999344 112.087018 111.943064 111.653143 A10 110.924290 110.836500 110.742366 110.696174 110.757235 A11 108.779197 108.757047 108.852225 109.062978 109.252703 A12 109.690654 109.671575 109.607761 109.573986 109.555046 A13 109.401746 109.387089 109.326682 109.217731 109.150692 A14 119.574444 119.610559 119.642127 119.665001 119.673621 A15 120.566616 120.397501 120.201384 119.947492 119.659739 A16 119.857206 119.989291 120.151486 120.380028 120.658775 A17 120.745151 120.664628 120.578171 120.481542 120.392446 A18 119.226796 119.311069 119.404406 119.490721 119.572085 A19 120.027936 120.023826 120.015864 120.024926 120.032496 A20 119.306532 119.374589 119.454013 119.541438 119.625513 A21 120.338052 120.291850 120.244102 120.192652 120.153986 A22 120.354912 120.333349 120.301875 120.265505 120.219680 A23 120.505885 120.456223 120.401756 120.358749 120.326048 A24 119.438196 119.473699 119.525028 119.564499 119.603076 A25 120.052406 120.066868 120.071449 120.076186 120.070828 D1 -178.636656 -178.212966 -177.639528 -177.291403 -177.330765 D2 1.288865 1.182865 0.719114 0.289054 0.111933 D3 0.985165 1.322980 1.854052 2.141553 2.008223 D4 -179.089314 -179.281188 -179.787306 179.722010 179.450921 D5 -0.897122 -0.918195 -0.756430 -0.568343 -0.425768 D6 179.784360 179.733175 179.726748 179.705296 179.654110 D7 179.491556 179.558556 179.763520 -179.986769 -179.748701 D8 0.173038 0.209926 0.246697 0.286870 0.331178 D9 -145.725005 -137.153992 -128.582994 -120.011993 -111.441012 D10 34.352374 43.470149 53.101242 62.449527 71.138710 D11 -0.908126 -0.734778 -0.253941 0.149449 0.243567 D12 179.571508 179.857295 -179.441558 -178.859639 -178.743074 D13 179.012057 178.623373 178.020176 177.638732 177.624634 D14 -0.508309 -0.784554 -1.167441 -1.370356 -1.362006 D15 166.305151 167.360655 172.729565 178.317149 -179.455076 D16 -75.217854 -74.107550 -68.550808 -62.703411 -60.322697 D17 47.258409 48.360833 53.833784 59.406735 61.542943 D18 0.134889 0.018996 -0.178881 -0.313816 -0.288976 D19 -179.741245 -179.729838 -179.724696 -179.704058 -179.662047 D20 179.658700 179.429372 179.009147 178.690914 178.687343 D21 -0.217434 -0.319461 -0.536668 -0.699328 -0.685728 D22 0.258593 0.247689 0.144375 0.038002 -0.021698 D23 180.001259 -179.919210 -179.820567 -179.731299 -179.692574 D24 -179.866262 179.994736 179.687415 179.424984 179.348481 D25 -0.123597 -0.172163 -0.277527 -0.344316 -0.322396 D26 0.123777 0.203356 0.324901 0.404840 0.380668 D27 179.438107 179.548117 179.839077 -179.870203 -179.699585 D28 -179.618844 -179.629674 -179.710178 -179.826030 -179.948675 D29 -0.304514 -0.284913 -0.196002 -0.101073 -0.028929 31 32 33 34 35 Eigenvalues -- -346.872560 -346.872498 -346.872502 -346.872586 -346.872753 R1 1.391276 1.391623 1.392251 1.392985 1.393603 R2 1.391448 1.391274 1.390903 1.390605 1.390450 R3 1.083207 1.083341 1.083445 1.083440 1.083254 R4 1.380590 1.381100 1.381048 1.380312 1.379114 R5 1.392751 1.392065 1.391511 1.391279 1.391431 R6 1.427022 1.427155 1.427109 1.426990 1.426741 R7 1.088894 1.088933 1.088923 1.088873 1.088791 R8 1.094504 1.094833 1.094988 1.094964 1.094765 R9 1.094989 1.094940 1.094756 1.094365 1.093973 R10 1.390648 1.390995 1.391315 1.391427 1.391243 R11 1.083489 1.083453 1.083292 1.083148 1.083013 R12 1.392075 1.391835 1.391495 1.391257 1.391202 R13 1.083741 1.083724 1.083711 1.083704 1.083709 R14 1.391328 1.391615 1.391967 1.392128 1.392059 R15 1.083213 1.083233 1.083235 1.083214 1.083160 R16 1.083700 1.083709 1.083716 1.083737 1.083758 A1 119.720192 119.689700 119.676619 119.671461 119.672788 A2 119.034091 119.143850 119.279817 119.482237 119.731202 A3 121.241259 121.160937 121.037374 120.839703 120.589566 A4 119.213039 119.668734 120.105226 120.638041 121.248335 A5 120.281739 120.319056 120.319538 120.271192 120.189748 A6 120.456504 119.963122 119.517100 119.015111 118.464424 A7 114.817651 114.566837 114.631297 114.963629 115.534771 A8 106.501981 106.538550 106.532015 106.483881 106.385232 A9 111.377271 111.154560 110.977458 110.835134 110.721791 A10 110.884044 111.032136 111.222234 111.468334 111.753744 A11 109.390414 109.466886 109.515420 109.543599 109.569443 A12 109.533411 109.508778 109.446604 109.347680 109.188113 A13 109.106558 109.095560 109.102001 109.113423 109.165651 A14 119.677545 119.681606 119.692240 119.730214 119.781104 A15 119.420738 119.248122 119.109595 118.987830 118.888182 A16 120.894538 121.064101 121.193215 121.278360 121.328605 A17 120.330579 120.298685 120.292568 120.302266 120.333350 A18 119.626285 119.646210 119.650785 119.629665 119.597742 A19 120.040791 120.053713 120.056057 120.067986 120.068888 A20 119.686570 119.717354 119.719012 119.683574 119.611426 A21 120.134413 120.134847 120.149122 120.178919 120.226337 A22 120.177909 120.146490 120.130448 120.136074 120.160975 A23 120.302388 120.293004 120.299030 120.338759 120.406858 A24 119.633939 119.647128 119.651171 119.619778 119.562209 A25 120.063577 120.059158 120.047993 120.038315 120.026796 D1 -177.488871 -177.589134 -177.528298 -177.347217 -177.112206 D2 -0.015579 -0.137970 -0.314396 -0.541204 -0.757615 D3 1.752686 1.566783 1.576242 1.726306 1.969935 D4 179.225977 179.017946 178.790144 178.532318 178.324527 D5 -0.260458 -0.086618 0.121048 0.347772 0.541503 D6 179.626874 179.607043 179.632463 179.702509 179.801860 D7 -179.484858 -179.225091 -178.967385 -178.712905 -178.532613 D8 0.402475 0.468570 0.544030 0.641833 0.727745 D9 -102.869982 -94.298976 -85.728037 -77.157035 -68.586008 D10 79.661250 88.240677 97.035679 105.997310 114.998162 D11 0.237471 0.208943 0.217976 0.273552 0.360682 D12 -178.796717 -178.897122 -178.982471 -179.045441 -179.118062 D13 177.679094 177.652586 177.448229 177.131071 176.815697 D14 -1.355093 -1.453479 -1.752218 -2.187922 -2.663047 D15 -178.988620 -179.703308 179.303229 179.170026 179.724507 D16 -59.791678 -60.515634 -61.552777 -61.759574 -61.295088 D17 61.915432 61.126451 60.106376 59.985103 60.634528 D18 -0.185395 -0.055940 0.072636 0.190152 0.257069 D19 -179.628670 -179.627035 -179.648133 -179.704772 -179.795012 D20 178.834247 179.033508 179.256009 179.493153 179.722775 D21 -0.609028 -0.537587 -0.464760 -0.401771 -0.329306 D22 -0.088080 -0.166614 -0.264239 -0.382043 -0.472085 D23 -179.705891 -179.750875 -179.831610 -179.947217 179.936013 D24 179.352880 179.402727 179.455394 179.512419 179.580242 D25 -0.264931 -0.181534 -0.111977 -0.052755 -0.011660 D26 0.312076 0.238250 0.166892 0.111680 0.070738 D27 -179.574770 -179.454144 -179.342578 -179.240348 -179.186177 D28 179.929718 179.822462 179.734345 179.677043 179.662911 D29 0.042872 0.130067 0.224875 0.325014 0.405996 36 37 38 39 40 Eigenvalues -- -346.873032 -346.873534 -346.874281 -346.875131 -346.875912 R1 1.394121 1.394452 1.394659 1.394733 1.394719 R2 1.390702 1.391236 1.391964 1.392762 1.393541 R3 1.082949 1.082621 1.082416 1.082094 1.081658 R4 1.377200 1.374744 1.371909 1.369432 1.367588 R5 1.392119 1.393083 1.394208 1.395367 1.396446 R6 1.426303 1.425755 1.424791 1.423434 1.422022 R7 1.088710 1.088690 1.088658 1.088527 1.088341 R8 1.094385 1.093916 1.093628 1.093659 1.093834 R9 1.093610 1.093696 1.094001 1.094221 1.094312 R10 1.390595 1.389670 1.388576 1.387481 1.386509 R11 1.082951 1.082909 1.082904 1.082909 1.082919 R12 1.391439 1.391951 1.392620 1.393320 1.393961 R13 1.083722 1.083740 1.083751 1.083756 1.083759 R14 1.391600 1.390910 1.390128 1.389314 1.388538 R15 1.083100 1.083030 1.082965 1.082911 1.082872 R16 1.083786 1.083819 1.083836 1.083849 1.083852 A1 119.669432 119.652795 119.619420 119.579166 119.541278 A2 120.032300 120.279387 120.469168 120.638887 120.802782 A3 120.293835 120.066396 119.911261 119.781947 119.655939 A4 121.974795 122.606492 123.113950 123.558287 123.948031 A5 120.069612 119.975558 119.914336 119.871175 119.835015 A6 117.833297 117.272730 116.825854 116.450182 116.136976 A7 116.204354 116.817474 117.301960 117.706096 118.010970 A8 106.239704 106.143530 106.122284 106.080515 106.009720 A9 110.702672 110.789488 110.888405 110.987701 111.074159 A10 112.000544 112.041363 111.935820 111.824797 111.731700 A11 109.584527 109.624179 109.655338 109.656309 109.621329 A12 108.994418 108.821326 108.763956 108.803336 108.896331 A13 109.249789 109.341777 109.392711 109.405064 109.423069 A14 119.862029 119.917402 119.950957 119.975799 119.999746 A15 118.793491 118.727967 118.689179 118.663567 118.642957 A16 121.343316 121.354113 121.359702 121.360595 121.357292 A17 120.372133 120.423828 120.475338 120.519367 120.553090 A18 119.546988 119.498143 119.453531 119.418970 119.396644 A19 120.080623 120.077583 120.070591 120.061148 120.049874 A20 119.512524 119.416840 119.337675 119.271452 119.216527 A21 120.276751 120.320448 120.351483 120.376872 120.397703 A22 120.209851 120.262271 120.310683 120.351629 120.385759 A23 120.507309 120.605023 120.693729 120.775975 120.849719 A24 119.464727 119.366761 119.275632 119.189640 119.110352 A25 120.023643 120.024420 120.027761 120.032494 120.038933 D1 -176.837860 -176.585232 -176.578832 -176.885064 -177.445300 D2 -0.946271 -1.087124 -1.111207 -1.018650 -0.826587 D3 2.398548 2.981409 3.279839 3.109861 2.569776 D4 178.290136 178.479516 178.747464 178.976275 179.188489 D5 0.696707 0.810949 0.825635 0.746392 0.591575 D6 179.940673 -179.897716 -179.791485 -179.753675 -179.771451 D7 -178.537673 -178.756627 -179.033835 -179.248577 -179.423326 D8 0.706293 0.534708 0.349046 0.251356 0.213648 D9 -60.014991 -51.443958 -42.872946 -34.301970 -25.731012 D10 124.005502 132.943256 141.529095 149.701322 157.536094 D11 0.470370 0.589264 0.650775 0.623973 0.524363 D12 -179.142460 -179.152438 -179.204755 -179.304680 -179.451000 D13 176.529614 176.323056 176.397240 176.777071 177.400208 D14 -3.083216 -3.418646 -3.458291 -3.151581 -2.575154 D15 -176.682159 -171.334671 -167.271796 -166.590484 -168.651196 D16 -57.780484 -52.395557 -48.254405 -47.543027 -49.641286 D17 64.415746 70.010215 74.213634 74.933667 72.854633 D18 0.262560 0.194903 0.107063 0.055245 0.023885 D19 -179.921143 179.951926 179.839895 179.794298 179.796346 D20 179.865283 179.929665 179.958648 179.981930 179.998564 D21 -0.318421 -0.313312 -0.308519 -0.279017 -0.228975 D22 -0.512255 -0.473028 -0.396130 -0.331640 -0.262757 D23 179.827009 179.768047 179.748605 179.747722 179.774958 D24 179.672431 179.771360 179.872688 179.930983 179.966268 D25 0.011695 0.012435 0.017423 0.010346 0.003982 D26 0.030191 -0.032628 -0.073038 -0.071804 -0.047092 D27 -179.209549 -179.319309 -179.451290 -179.567538 -179.680711 D28 179.691157 179.726441 179.782286 179.848854 179.915199 D29 0.451418 0.439759 0.404035 0.353120 0.281579 41 42 43 Eigenvalues -- -346.876534 -346.876928 -346.877064 R1 1.394694 1.394646 1.394635 R2 1.394197 1.394673 1.394816 R3 1.081255 1.080998 1.080902 R4 1.366305 1.365563 1.365317 R5 1.397312 1.397903 1.398072 R6 1.420806 1.419881 1.419625 R7 1.088164 1.088047 1.088000 R8 1.094053 1.094250 1.094386 R9 1.094362 1.094390 1.094350 R10 1.385745 1.385242 1.385100 R11 1.082936 1.082942 1.082944 R12 1.394485 1.394823 1.394951 R13 1.083766 1.083774 1.083778 R14 1.387900 1.387494 1.387355 R15 1.082847 1.082831 1.082825 R16 1.083862 1.083860 1.083870 A1 119.509112 119.481580 119.473187 A2 120.937591 121.038114 121.059527 A3 119.553297 119.480303 119.467281 A4 124.253653 124.455666 124.507894 A5 119.808124 119.792641 119.794453 A6 115.898298 115.741371 115.697645 A7 118.226851 118.370345 118.399815 A8 105.946173 105.901128 105.885646 A9 111.167932 111.286993 111.418859 A10 111.636938 111.527113 111.414153 A11 109.552213 109.440077 109.306196 A12 109.025005 109.170002 109.311813 A13 109.427312 109.429292 109.417800 A14 120.019957 120.038118 120.035815 A15 118.624877 118.609752 118.609234 A16 121.355166 121.352130 121.354950 A17 120.576535 120.585682 120.591081 A18 119.381155 119.375075 119.369958 A19 120.042075 120.039166 120.038958 A20 119.175598 119.150665 119.145796 A21 120.414285 120.422167 120.427648 A22 120.410116 120.427167 120.426555 A23 120.908426 120.950816 120.959666 A24 119.048273 119.005849 118.997185 A25 120.042890 120.043245 120.043150 D1 -178.180405 -179.049791 -179.957248 D2 -0.575903 -0.270034 0.008248 D3 1.831774 0.931577 0.017337 D4 179.436276 179.711333 179.982833 D5 0.402903 0.186518 -0.011779 D6 -179.830094 -179.922718 179.989662 D7 -179.609105 -179.795142 -179.986773 D8 0.157898 0.095621 0.014669 D9 -17.160003 -8.589028 -0.018014 D10 165.150565 172.586593 180.015215 D11 0.372572 0.175534 -0.005169 D12 -179.617855 -179.816078 180.006980 D13 178.171613 179.058530 179.963278 D14 -1.818813 -0.933082 -0.024573 D15 -171.950751 -175.905763 179.937166 D16 -53.011227 -57.063688 -61.319802 D17 69.490045 65.447187 61.189921 D18 0.012030 0.006599 0.005435 D19 179.835817 179.905928 179.985469 D20 -179.997810 -180.002024 179.992945 D21 -0.174023 -0.102695 -0.027021 D22 -0.187905 -0.091509 -0.008749 D23 179.822942 179.900835 179.984997 D24 179.989471 -179.990170 -179.988650 D25 0.000319 0.002174 0.005096 D26 -0.021029 -0.005742 0.011961 D27 -179.785728 -179.895379 180.010505 D28 179.968124 -179.998085 -179.981785 D29 0.203425 0.112277 0.016758 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170536 -0.791458 0.424227 2 6 0 0.071679 0.330588 1.216281 3 8 0 1.255335 0.593375 1.843969 4 6 0 2.321668 -0.330840 1.688744 5 6 0 -0.939001 1.277549 1.407054 6 6 0 -2.176468 1.100563 0.810521 7 6 0 -2.428298 -0.018429 0.016589 8 6 0 -1.421971 -0.955120 -0.169605 9 1 0 0.596103 -1.536142 0.262792 10 1 0 -1.601757 -1.829907 -0.783770 11 1 0 -3.396766 -0.154268 -0.448305 12 1 0 -2.952232 1.841265 0.965850 13 1 0 -0.730036 2.141534 2.025627 14 1 0 3.152059 0.073181 2.264036 15 1 0 2.055821 -1.317324 2.080989 16 1 0 2.619694 -0.424565 0.639936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394635 0.000000 3 O 2.442649 1.365317 0.000000 4 C 2.832358 2.392313 1.419625 0.000000 5 C 2.416047 1.398072 2.339679 3.646674 0.000000 6 C 2.784374 2.410740 3.619741 4.801398 1.385100 7 C 2.420999 2.794809 4.157255 5.045382 2.414738 8 C 1.394816 2.409298 3.690567 4.225875 2.775595 9 H 1.080902 2.160750 2.733047 2.542374 3.403342 10 H 2.141501 3.386493 4.576055 4.873786 3.859435 11 H 3.402336 3.877634 5.239803 6.107262 3.396037 12 H 3.868129 3.389527 4.475705 5.749316 2.136711 13 H 3.388210 2.139465 2.524181 3.941956 1.082944 14 H 3.895142 3.263861 2.011125 1.088000 4.349907 15 H 2.824546 2.720322 2.085120 1.094386 4.019516 16 H 2.822503 2.719340 2.085035 1.094350 4.018703 6 7 8 9 10 6 C 0.000000 7 C 1.394951 0.000000 8 C 2.399114 1.387355 0.000000 9 H 3.865149 3.392797 2.144103 0.000000 10 H 3.385220 2.145973 1.083870 2.451975 0.000000 11 H 2.156008 1.082825 2.149152 4.284652 2.478379 12 H 1.083778 2.152687 3.383892 4.948924 4.285144 13 H 2.156912 3.403787 3.858378 4.288534 4.942161 14 H 5.617956 6.016627 5.282212 3.623232 5.958996 15 H 5.037116 5.104527 4.158293 2.341900 4.674127 16 H 5.035701 5.102522 4.155948 2.339393 4.671463 11 12 13 14 15 11 H 0.000000 12 H 2.485879 0.000000 13 H 4.301453 2.480211 0.000000 14 H 7.091942 6.486430 4.405177 0.000000 15 H 6.122151 6.025015 4.441594 1.780097 0.000000 16 H 6.120059 6.023833 4.441361 1.780130 1.786506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0702659 1.5653568 1.2052613 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15783 -10.23518 -10.22714 -10.17654 -10.17524 Alpha occ. eigenvalues -- -10.17360 -10.16957 -10.16745 -1.07184 -0.85723 Alpha occ. eigenvalues -- -0.76246 -0.75128 -0.70071 -0.61496 -0.59588 Alpha occ. eigenvalues -- -0.54282 -0.49075 -0.48511 -0.47531 -0.45113 Alpha occ. eigenvalues -- -0.42924 -0.41939 -0.38467 -0.37264 -0.36372 Alpha occ. eigenvalues -- -0.33408 -0.32786 -0.25924 -0.22838 Alpha virt. eigenvalues -- -0.01616 -0.00165 0.00061 0.01419 0.02237 Alpha virt. eigenvalues -- 0.03509 0.03912 0.04437 0.05017 0.06969 Alpha virt. eigenvalues -- 0.07257 0.07421 0.08782 0.09156 0.10933 Alpha virt. eigenvalues -- 0.11598 0.12675 0.13008 0.13369 0.14312 Alpha virt. eigenvalues -- 0.14813 0.15205 0.15220 0.15748 0.17602 Alpha virt. eigenvalues -- 0.17890 0.18321 0.19733 0.20324 0.20543 Alpha virt. eigenvalues -- 0.20996 0.21382 0.22064 0.22605 0.23235 Alpha virt. eigenvalues -- 0.24129 0.24311 0.25434 0.25982 0.27009 Alpha virt. eigenvalues -- 0.27447 0.28337 0.31144 0.32108 0.33156 Alpha virt. eigenvalues -- 0.34874 0.35539 0.36878 0.38285 0.41802 Alpha virt. eigenvalues -- 0.43702 0.46934 0.48694 0.49819 0.51589 Alpha virt. eigenvalues -- 0.51785 0.52241 0.53093 0.53132 0.53557 Alpha virt. eigenvalues -- 0.55298 0.57322 0.57709 0.58687 0.59639 Alpha virt. eigenvalues -- 0.61061 0.61852 0.63274 0.63926 0.64655 Alpha virt. eigenvalues -- 0.64813 0.67526 0.68068 0.69503 0.70676 Alpha virt. eigenvalues -- 0.72466 0.72716 0.74290 0.76967 0.77020 Alpha virt. eigenvalues -- 0.78631 0.79055 0.80197 0.81762 0.82936 Alpha virt. eigenvalues -- 0.83881 0.84718 0.85095 0.86460 0.87184 Alpha virt. eigenvalues -- 0.89154 0.91119 0.97239 0.99903 1.00324 Alpha virt. eigenvalues -- 1.04710 1.05293 1.10192 1.12677 1.14800 Alpha virt. eigenvalues -- 1.15426 1.17306 1.19198 1.22469 1.23793 Alpha virt. eigenvalues -- 1.24380 1.28995 1.30395 1.30870 1.32414 Alpha virt. eigenvalues -- 1.34470 1.35141 1.36347 1.38617 1.40683 Alpha virt. eigenvalues -- 1.43383 1.48553 1.50992 1.51529 1.53577 Alpha virt. eigenvalues -- 1.56602 1.57283 1.58778 1.62837 1.64687 Alpha virt. eigenvalues -- 1.66539 1.67242 1.77844 1.79505 1.80303 Alpha virt. eigenvalues -- 1.83223 1.89533 1.91204 1.93065 1.99828 Alpha virt. eigenvalues -- 2.05321 2.05854 2.16001 2.16015 2.22808 Alpha virt. eigenvalues -- 2.24496 2.24730 2.30191 2.32102 2.34735 Alpha virt. eigenvalues -- 2.37668 2.39065 2.40981 2.50304 2.62390 Alpha virt. eigenvalues -- 2.63456 2.63758 2.64116 2.66210 2.67226 Alpha virt. eigenvalues -- 2.74421 2.75210 2.75731 2.77897 2.79857 Alpha virt. eigenvalues -- 2.84206 2.84565 2.85392 2.87600 2.89804 Alpha virt. eigenvalues -- 2.98080 2.98708 3.05465 3.05938 3.10746 Alpha virt. eigenvalues -- 3.12003 3.13206 3.17542 3.17947 3.22270 Alpha virt. eigenvalues -- 3.25375 3.26558 3.27823 3.29304 3.30667 Alpha virt. eigenvalues -- 3.32085 3.34792 3.35043 3.38270 3.39747 Alpha virt. eigenvalues -- 3.40186 3.44083 3.47452 3.48811 3.56049 Alpha virt. eigenvalues -- 3.57663 3.58910 3.59587 3.60118 3.60316 Alpha virt. eigenvalues -- 3.62729 3.66257 3.74057 3.74908 3.75857 Alpha virt. eigenvalues -- 3.76979 3.82497 3.85389 3.88512 3.91518 Alpha virt. eigenvalues -- 3.93726 3.94853 3.95802 3.97952 4.04449 Alpha virt. eigenvalues -- 4.12867 4.16636 4.25201 4.44627 4.54635 Alpha virt. eigenvalues -- 4.63030 4.81040 4.84228 5.03292 5.26960 Alpha virt. eigenvalues -- 5.49965 5.89774 6.98281 7.03685 7.07893 Alpha virt. eigenvalues -- 7.44366 7.51251 23.67070 23.98734 24.00428 Alpha virt. eigenvalues -- 24.00960 24.10878 24.11445 24.14354 50.04768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.484558 0.047873 0.087668 -0.162004 -1.109562 -0.378411 2 C 0.047873 5.925240 0.483410 -0.095638 0.011619 0.046357 3 O 0.087668 0.483410 8.421551 0.193713 -0.622019 -0.007368 4 C -0.162004 -0.095638 0.193713 4.857885 0.139579 0.013379 5 C -1.109562 0.011619 -0.622019 0.139579 7.260981 0.414990 6 C -0.378411 0.046357 -0.007368 0.013379 0.414990 5.160730 7 C 0.030669 -0.426631 -0.024708 0.002545 0.195199 0.368218 8 C 0.368882 -0.068979 0.035726 -0.044874 -0.494862 0.156080 9 H 0.473962 -0.128165 -0.008658 0.002700 0.000505 -0.006491 10 H -0.063105 0.007699 -0.000337 0.000580 -0.018129 0.033215 11 H 0.045338 -0.007314 0.000255 0.000164 0.026869 -0.082660 12 H -0.006600 0.023972 -0.000567 0.000124 -0.071342 0.432465 13 H 0.042749 -0.052788 0.005084 -0.000041 0.430903 -0.092013 14 H -0.017974 0.025324 -0.053121 0.405756 0.011641 0.000768 15 H 0.034014 -0.048719 -0.032725 0.414794 -0.007369 -0.001359 16 H 0.033656 -0.048321 -0.032742 0.414638 -0.007364 -0.001324 7 8 9 10 11 12 1 C 0.030669 0.368882 0.473962 -0.063105 0.045338 -0.006600 2 C -0.426631 -0.068979 -0.128165 0.007699 -0.007314 0.023972 3 O -0.024708 0.035726 -0.008658 -0.000337 0.000255 -0.000567 4 C 0.002545 -0.044874 0.002700 0.000580 0.000164 0.000124 5 C 0.195199 -0.494862 0.000505 -0.018129 0.026869 -0.071342 6 C 0.368218 0.156080 -0.006491 0.033215 -0.082660 0.432465 7 C 5.137372 0.429648 0.031671 -0.051622 0.442090 -0.070390 8 C 0.429648 5.582804 -0.030250 0.424265 -0.087397 0.025767 9 H 0.031671 -0.030250 0.590097 -0.006605 -0.000430 0.000111 10 H -0.051622 0.424265 -0.006605 0.598866 -0.005705 -0.000477 11 H 0.442090 -0.087397 -0.000430 -0.005705 0.594822 -0.005485 12 H -0.070390 0.025767 0.000111 -0.000477 -0.005485 0.596113 13 H 0.023384 -0.011261 -0.000376 0.000105 -0.000388 -0.006571 14 H -0.000225 -0.002592 0.000249 -0.000002 0.000000 -0.000001 15 H 0.001573 0.013898 -0.001393 0.000041 0.000000 -0.000001 16 H 0.001552 0.013971 -0.001396 0.000042 0.000000 -0.000001 13 14 15 16 1 C 0.042749 -0.017974 0.034014 0.033656 2 C -0.052788 0.025324 -0.048719 -0.048321 3 O 0.005084 -0.053121 -0.032725 -0.032742 4 C -0.000041 0.405756 0.414794 0.414638 5 C 0.430903 0.011641 -0.007369 -0.007364 6 C -0.092013 0.000768 -0.001359 -0.001324 7 C 0.023384 -0.000225 0.001573 0.001552 8 C -0.011261 -0.002592 0.013898 0.013971 9 H -0.000376 0.000249 -0.001393 -0.001396 10 H 0.000105 -0.000002 0.000041 0.000042 11 H -0.000388 0.000000 0.000000 0.000000 12 H -0.006571 -0.000001 -0.000001 -0.000001 13 H 0.571598 -0.000080 0.000103 0.000103 14 H -0.000080 0.551089 -0.028162 -0.028128 15 H 0.000103 -0.028162 0.576100 -0.051409 16 H 0.000103 -0.028128 -0.051409 0.576141 Mulliken charges: 1 1 C 0.088288 2 C 0.305061 3 O -0.445162 4 C -0.143301 5 C -0.161639 6 C -0.056575 7 C -0.090345 8 C -0.310828 9 H 0.084469 10 H 0.081169 11 H 0.079840 12 H 0.082882 13 H 0.089489 14 H 0.135457 15 H 0.130613 16 H 0.130582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.172758 2 C 0.305061 3 O -0.445162 4 C 0.253351 5 C -0.072150 6 C 0.026307 7 C -0.010505 8 C -0.229659 Electronic spatial extent (au): = 1186.1627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8772 Y= -0.9728 Z= -0.2600 Tot= 1.3354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1552 YY= -46.5494 ZZ= -50.3344 XY= -3.2863 XZ= 2.5532 YZ= 0.9268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1912 YY= -0.2031 ZZ= -3.9881 XY= -3.2863 XZ= 2.5532 YZ= 0.9268 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.3101 YYY= -15.8735 ZZZ= -134.1532 XYY= 15.1868 XXY= -3.9369 XXZ= -39.9192 XZZ= 24.1078 YZZ= -6.5948 YYZ= -41.6652 XYZ= -8.1331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -821.2875 YYYY= -269.5399 ZZZZ= -474.3792 XXXY= 33.3313 XXXZ= -40.8142 YYYX= 41.0077 YYYZ= -51.0302 ZZZX= -68.5881 ZZZY= -67.2989 XXYY= -188.8727 XXZZ= -217.4491 YYZZ= -116.5466 XXYZ= -14.4409 YYXZ= -30.3954 ZZXY= 8.8829 N-N= 3.460384782465D+02 E-N=-1.499578307136D+03 KE= 3.454261471918D+02 B after Tr= -0.312354 1.495891 0.804036 Rot= 0.866143 -0.464857 0.001545 -0.183582 Ang= -59.97 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,2,B4,1,A3,3,D2,0 C,5,B5,2,A4,4,D3,0 C,6,B6,5,A5,4,D4,0 C,1,B7,2,A6,7,D5,0 H,1,B8,2,A7,8,D6,0 H,8,B9,1,A8,7,D7,0 H,7,B10,6,A9,8,D8,0 H,6,B11,5,A10,7,D9,0 H,5,B12,2,A11,6,D10,0 H,4,B13,3,A12,13,D11,0 H,4,B14,3,A13,14,D12,0 H,4,B15,3,A14,14,D13,0 Variables: B1=1.39463473 B2=1.36531662 B3=1.41962506 B4=1.39807154 B5=1.38509966 B6=1.39495131 B7=1.39481634 B8=1.0809022 B9=1.0838699 B10=1.08282452 B11=1.08377781 B12=1.08294417 B13=1.08799965 B14=1.09438555 B15=1.09434981 A1=124.50789353 A2=118.39981533 A3=119.79445343 A4=120.03581519 A5=120.59108113 A6=119.47318725 A7=121.05952714 A8=118.99718476 A9=120.42764842 A10=119.36995752 A11=118.60923359 A12=105.88564612 A13=111.41885927 A14=111.41415332 D1=-0.01801433 D2=179.96549632 D3=179.94863075 D4=0.03439225 D5=0.00578834 D6=179.97458468 D7=-179.99855876 D8=179.99374606 D9=179.98003437 D10=-179.98785114 D11=179.88009563 D12=118.74303256 D13=-118.74724477 1\1\GINC-COMPUTE-0-2\Scan\RB3LYP\6-311+G(2d,p)\C7H8O1\ZDANOVSKAIA\12-J an-2018\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Co nnectivity\\Anisole\\0,1\C,-0.0318206301,-1.7074961598,0.0652705638\C, 0.2103939543,-0.5854498458,0.8573249694\O,1.3940496542,-0.322662935,1. 4850125567\C,2.4603830024,-1.2468781663,1.3297878739\C,-0.8002858712,0 .3615116739,1.0480976019\C,-2.0377535206,0.1845253501,0.4515653422\C,- 2.2895834098,-0.9344663999,-0.3423668531\C,-1.2832564885,-1.8711581671 ,-0.5285607812\H,0.7348179283,-2.4521799076,-0.0961636237\H,-1.4630420 088,-2.7459451881,-1.1427259039\H,-3.2580512888,-1.0703052351,-0.80726 11738\H,-2.8135167873,0.925226914,0.6068936456\H,-0.5913205826,1.22549 59416,1.6666707689\H,3.2907742921,-0.8428570407,1.9050795096\H,2.19453 57957,-2.233361311,1.7220327032\H,2.7584086323,-1.3406031709,0.2809800 481\\Version=EM64L-G09RevD.01\HF=-346.877082,-346.8769435,-346.876541, -346.8759113,-346.8751112,-346.8742561,-346.8735206,-346.8730307,-346. 8727544,-346.8725793,-346.8724807,-346.872467,-346.8725244,-346.872665 4,-346.8729064,-346.8733214,-346.8740313,-346.874907,-346.8757527,-346 .8764465,-346.8769034,-346.8770674,-346.8769219,-346.8764754,-346.8757 717,-346.8749179,-346.874038,-346.873331,-346.8729167,-346.87269,-346. 8725596,-346.8724979,-346.8725021,-346.8725864,-346.872753,-346.873031 7,-346.8735341,-346.8742813,-346.8751313,-346.8759122,-346.8765345,-34 6.876928,-346.8770643\RMSD=5.783e-09,6.922e-09,7.921e-09,5.510e-09,3.6 55e-09,4.910e-09,9.597e-09,7.575e-09,2.277e-09,3.153e-09,3.321e-09,3.5 11e-09,6.476e-09,6.437e-09,8.690e-09,4.376e-09,2.554e-09,6.059e-09,9.7 30e-09,2.046e-09,9.998e-09,7.475e-09,8.843e-09,8.367e-09,5.415e-09,6.2 02e-09,4.849e-09,5.911e-09,6.240e-09,2.261e-09,6.824e-09,8.747e-09,8.7 08e-09,7.058e-09,7.966e-09,7.198e-09,2.862e-09,5.587e-09,9.341e-09,4.4 66e-09,5.033e-09,9.159e-09,5.826e-09\PG=C01 [X(C7H8O1)]\\@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 15 hours 3 minutes 2.6 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 12 11:32:15 2018.