Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610659/Gau-32113.inp" -scrdir="/scratch/webmo-5066/610659/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32114. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ C6H10O ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 O 11 B11 10 A10 1 D9 0 H 12 B12 11 A11 10 D10 0 H 11 B13 10 A12 1 D11 0 H 10 B14 1 A13 2 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.309 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.309 B11 1.5 B12 1.05 B13 1.09 B14 1.09 B15 1.09 B16 1.09 A1 109.47122 A2 120. A3 120. A4 120. A5 120. A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 120. A13 120. A14 109.47122 A15 109.47122 D1 0. D2 0. D3 -180. D4 -180. D5 120. D6 -120. D7 30. D8 0. D9 180. D10 180. D11 0. D12 -180. D13 -90. D14 150. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,10) 1.54 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.09 estimate D2E/DX2 ! ! R7 R(2,9) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.309 estimate D2E/DX2 ! ! R9 R(3,7) 1.09 estimate D2E/DX2 ! ! R10 R(4,5) 1.09 estimate D2E/DX2 ! ! R11 R(4,6) 1.09 estimate D2E/DX2 ! ! R12 R(10,11) 1.309 estimate D2E/DX2 ! ! R13 R(10,15) 1.09 estimate D2E/DX2 ! ! R14 R(11,12) 1.5 estimate D2E/DX2 ! ! R15 R(11,14) 1.09 estimate D2E/DX2 ! ! R16 R(12,13) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(10,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(10,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,9) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,6) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A19 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A20 A(1,10,15) 120.0 estimate D2E/DX2 ! ! A21 A(11,10,15) 120.0 estimate D2E/DX2 ! ! A22 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A23 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A24 A(12,11,14) 120.0 estimate D2E/DX2 ! ! A25 A(11,12,13) 120.0 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 30.0 estimate D2E/DX2 ! ! D2 D(10,1,2,8) 150.0 estimate D2E/DX2 ! ! D3 D(10,1,2,9) -90.0 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -90.0 estimate D2E/DX2 ! ! D5 D(16,1,2,8) 30.0 estimate D2E/DX2 ! ! D6 D(16,1,2,9) 150.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 150.0 estimate D2E/DX2 ! ! D8 D(17,1,2,8) -90.0 estimate D2E/DX2 ! ! D9 D(17,1,2,9) 30.0 estimate D2E/DX2 ! ! D10 D(2,1,10,11) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,10,15) -180.0 estimate D2E/DX2 ! ! D12 D(16,1,10,11) 120.0 estimate D2E/DX2 ! ! D13 D(16,1,10,15) -60.0 estimate D2E/DX2 ! ! D14 D(17,1,10,11) -120.0 estimate D2E/DX2 ! ! D15 D(17,1,10,15) 60.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -120.0 estimate D2E/DX2 ! ! D19 D(8,2,3,7) 60.0 estimate D2E/DX2 ! ! D20 D(9,2,3,4) 120.0 estimate D2E/DX2 ! ! D21 D(9,2,3,7) -60.0 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,6) -180.0 estimate D2E/DX2 ! ! D24 D(7,3,4,5) -180.0 estimate D2E/DX2 ! ! D25 D(7,3,4,6) 0.0 estimate D2E/DX2 ! ! D26 D(1,10,11,12) 180.0 estimate D2E/DX2 ! ! D27 D(1,10,11,14) 0.0 estimate D2E/DX2 ! ! D28 D(15,10,11,12) 0.0 estimate D2E/DX2 ! ! D29 D(15,10,11,14) 180.0 estimate D2E/DX2 ! ! D30 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D31 D(14,11,12,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 82 maximum allowed number of steps= 102. 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.446870 0.000000 1.202706 5 1 0 2.247695 0.000000 0.131058 6 1 0 3.474532 0.000000 1.566039 7 1 0 1.651101 -0.000000 3.124981 8 1 0 -0.513831 0.889981 1.903333 9 1 0 -0.513831 -0.889981 1.903333 10 6 0 1.257405 -0.725963 -0.513333 11 6 0 2.119052 -1.223435 0.337294 12 8 0 3.343797 -1.930542 -0.162706 13 1 0 4.034957 -2.329584 0.519615 14 1 0 1.946561 -1.123848 1.408942 15 1 0 1.429895 -0.825550 -1.584981 16 1 0 0.000000 1.027662 -0.363333 17 1 0 -0.889981 -0.513831 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.726477 2.470008 1.309000 0.000000 5 H 2.251513 2.652782 2.080479 1.090000 0.000000 6 H 3.811148 3.474630 2.080479 1.090000 1.887935 7 H 3.534352 2.288733 1.090000 2.080479 3.052786 8 H 2.163046 1.090000 2.163046 3.169968 3.399861 9 H 2.163046 1.090000 2.163046 3.169968 3.399861 10 C 1.540000 2.514809 2.674442 2.210575 1.386700 11 C 2.470008 2.726477 2.210575 1.534013 1.247348 12 O 3.864510 4.219855 3.495282 2.528996 2.239359 13 H 4.688053 4.769594 3.801487 2.900964 2.961797 14 H 2.652782 2.251513 1.386700 1.247348 1.728208 15 H 2.288733 3.534352 3.730865 3.080093 2.072467 16 H 1.090000 2.163046 3.000743 3.081516 2.520445 17 H 1.090000 2.163046 3.404237 3.721704 3.217679 6 7 8 9 10 6 H 0.000000 7 H 2.399000 0.000000 8 H 4.100350 2.640345 0.000000 9 H 4.100350 2.640345 1.779963 0.000000 10 C 3.125135 3.730865 3.404237 3.000743 0.000000 11 C 2.200894 3.080093 3.721704 3.081516 1.309000 12 O 2.594734 4.171462 5.206262 4.498063 2.434539 13 H 2.614582 4.230563 5.742103 4.967757 3.369478 14 H 1.903263 2.072467 3.217679 2.520445 2.080479 15 H 3.845907 4.786879 4.346201 3.993815 1.090000 16 H 4.104990 3.993815 2.328252 3.013164 2.163046 17 H 4.799529 4.346201 2.692574 2.328252 2.163046 11 12 13 14 15 11 C 0.000000 12 O 1.500000 0.000000 13 H 2.219797 1.050000 0.000000 14 H 1.090000 2.252354 2.570233 0.000000 15 H 2.080479 2.628096 3.671211 3.052786 0.000000 16 H 3.169968 4.469026 5.322741 3.399861 2.640345 17 H 3.169968 4.469026 5.322741 3.399861 2.640345 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364072 -1.112303 0.139790 2 6 0 1.816988 0.267473 -0.372737 3 6 0 0.758091 1.324011 -0.006589 4 6 0 -0.321153 0.970718 0.644486 5 1 0 -0.470356 -0.071278 0.927477 6 1 0 -1.070632 1.718527 0.903643 7 1 0 0.907294 2.366006 -0.289579 8 1 0 2.768634 0.531875 0.088307 9 1 0 1.935392 0.231857 -1.455702 10 6 0 -0.174518 -1.177911 0.145952 11 6 0 -0.875223 -0.145574 -0.249994 12 8 0 -2.373850 -0.209477 -0.243993 13 1 0 -2.935913 0.618600 -0.561597 14 1 0 -0.369697 0.760486 -0.584058 15 1 0 -0.680044 -2.083970 0.480016 16 1 0 1.738287 -1.264619 1.152145 17 1 0 1.758288 -1.890146 -0.514163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0396678 2.3598802 1.7793409 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.9826164391 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.05D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.364983698 A.U. after 19 cycles NFock= 19 Conv=0.70D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16902 -10.24696 -10.19199 -10.18751 -10.18042 Alpha occ. eigenvalues -- -10.14205 -10.13695 -1.02418 -0.95106 -0.77470 Alpha occ. eigenvalues -- -0.76437 -0.62130 -0.59544 -0.57797 -0.54794 Alpha occ. eigenvalues -- -0.48957 -0.44534 -0.43608 -0.42514 -0.40971 Alpha occ. eigenvalues -- -0.36568 -0.34980 -0.34014 -0.33224 -0.30853 Alpha occ. eigenvalues -- -0.20950 -0.10785 Alpha virt. eigenvalues -- -0.07125 0.02891 0.08463 0.11509 0.13503 Alpha virt. eigenvalues -- 0.15928 0.16517 0.16971 0.19086 0.19613 Alpha virt. eigenvalues -- 0.20739 0.22563 0.24432 0.26902 0.28299 Alpha virt. eigenvalues -- 0.30574 0.37725 0.40637 0.48785 0.49279 Alpha virt. eigenvalues -- 0.53649 0.55336 0.57343 0.59338 0.61663 Alpha virt. eigenvalues -- 0.64659 0.65192 0.65675 0.68759 0.69086 Alpha virt. eigenvalues -- 0.77215 0.78361 0.79643 0.80384 0.82252 Alpha virt. eigenvalues -- 0.86520 0.87290 0.88129 0.89003 0.90359 Alpha virt. eigenvalues -- 0.92351 0.94036 0.96041 0.96672 0.98116 Alpha virt. eigenvalues -- 1.01481 1.03651 1.04925 1.17613 1.22298 Alpha virt. eigenvalues -- 1.26015 1.33045 1.36939 1.39142 1.44696 Alpha virt. eigenvalues -- 1.50468 1.57994 1.66811 1.72136 1.75376 Alpha virt. eigenvalues -- 1.76140 1.77045 1.81970 1.84229 1.90360 Alpha virt. eigenvalues -- 1.90576 1.95262 1.98526 2.01215 2.03549 Alpha virt. eigenvalues -- 2.06741 2.09233 2.16393 2.20322 2.24721 Alpha virt. eigenvalues -- 2.26548 2.32179 2.39147 2.42548 2.42723 Alpha virt. eigenvalues -- 2.43520 2.46418 2.50779 2.53840 2.62271 Alpha virt. eigenvalues -- 2.67562 2.76633 2.85298 2.86967 2.94153 Alpha virt. eigenvalues -- 3.05486 3.81237 4.21203 4.28872 4.35613 Alpha virt. eigenvalues -- 4.43388 4.46047 4.63391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975683 0.357226 -0.036719 0.009329 -0.004266 0.000070 2 C 0.357226 5.012264 0.382067 -0.062942 -0.013131 0.007006 3 C -0.036719 0.382067 5.673965 0.626318 -0.011073 -0.053897 4 C 0.009329 -0.062942 0.626318 5.952946 0.369075 0.335365 5 H -0.004266 -0.013131 -0.011073 0.369075 0.414696 -0.028131 6 H 0.000070 0.007006 -0.053897 0.335365 -0.028131 0.561910 7 H 0.004347 -0.041692 0.376289 -0.063448 0.004909 -0.012433 8 H -0.025563 0.361021 -0.039574 0.002913 -0.000107 -0.000281 9 H -0.039818 0.365213 -0.051605 -0.002002 0.001152 -0.000089 10 C 0.388110 -0.026892 -0.050543 -0.382670 -0.112488 0.017957 11 C -0.045661 0.004906 -0.402948 -0.396258 0.012487 0.010305 12 O 0.002608 -0.000141 0.011763 0.012108 -0.005092 -0.007198 13 H -0.000180 0.000065 -0.000119 -0.000708 -0.001337 0.003599 14 H -0.007629 -0.001510 -0.136742 -0.003209 -0.024855 -0.002340 15 H -0.034932 0.003596 -0.000934 0.002544 0.011795 -0.000442 16 H 0.367482 -0.042891 -0.000447 0.008071 0.003250 -0.000130 17 H 0.368625 -0.024711 0.000766 -0.001522 -0.000690 0.000025 7 8 9 10 11 12 1 C 0.004347 -0.025563 -0.039818 0.388110 -0.045661 0.002608 2 C -0.041692 0.361021 0.365213 -0.026892 0.004906 -0.000141 3 C 0.376289 -0.039574 -0.051605 -0.050543 -0.402948 0.011763 4 C -0.063448 0.002913 -0.002002 -0.382670 -0.396258 0.012108 5 H 0.004909 -0.000107 0.001152 -0.112488 0.012487 -0.005092 6 H -0.012433 -0.000281 -0.000089 0.017957 0.010305 -0.007198 7 H 0.601196 -0.000447 0.000973 -0.001796 0.003532 -0.000150 8 H -0.000447 0.598284 -0.040034 0.001724 -0.001675 0.000004 9 H 0.000973 -0.040034 0.610107 -0.004284 0.011538 -0.000035 10 C -0.001796 0.001724 -0.004284 5.716367 0.589772 -0.047622 11 C 0.003532 -0.001675 0.011538 0.589772 5.685361 0.161675 12 O -0.000150 0.000004 -0.000035 -0.047622 0.161675 8.334102 13 H -0.000066 -0.000001 -0.000003 0.005453 -0.013087 0.213349 14 H 0.013626 -0.001020 0.003984 -0.030095 0.384324 -0.026896 15 H 0.000026 -0.000144 0.000049 0.347535 -0.038735 -0.002995 16 H 0.000065 -0.001911 0.004445 -0.053887 0.001652 0.000002 17 H -0.000168 -0.002802 -0.002674 -0.042518 0.001751 -0.000052 13 14 15 16 17 1 C -0.000180 -0.007629 -0.034932 0.367482 0.368625 2 C 0.000065 -0.001510 0.003596 -0.042891 -0.024711 3 C -0.000119 -0.136742 -0.000934 -0.000447 0.000766 4 C -0.000708 -0.003209 0.002544 0.008071 -0.001522 5 H -0.001337 -0.024855 0.011795 0.003250 -0.000690 6 H 0.003599 -0.002340 -0.000442 -0.000130 0.000025 7 H -0.000066 0.013626 0.000026 0.000065 -0.000168 8 H -0.000001 -0.001020 -0.000144 -0.001911 -0.002802 9 H -0.000003 0.003984 0.000049 0.004445 -0.002674 10 C 0.005453 -0.030095 0.347535 -0.053887 -0.042518 11 C -0.013087 0.384324 -0.038735 0.001652 0.001751 12 O 0.213349 -0.026896 -0.002995 0.000002 -0.000052 13 H 0.401873 -0.001585 -0.000078 0.000001 0.000003 14 H -0.001585 0.446201 0.005099 0.000823 -0.000059 15 H -0.000078 0.005099 0.568618 0.000639 -0.001224 16 H 0.000001 0.000823 0.000639 0.605731 -0.041198 17 H 0.000003 -0.000059 -0.001224 -0.041198 0.590348 Mulliken charges: 1 1 C -0.278713 2 C -0.279456 3 C -0.286567 4 C -0.405910 5 H 0.383806 6 H 0.168705 7 H 0.115239 8 H 0.149615 9 H 0.143085 10 C -0.314124 11 C 0.031062 12 O -0.645432 13 H 0.392820 14 H 0.381883 15 H 0.139583 16 H 0.148304 17 H 0.156099 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025690 2 C 0.013244 3 C -0.171328 4 C 0.146601 10 C -0.174540 11 C 0.412945 12 O -0.252612 Electronic spatial extent (au): = 727.5782 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6055 Y= 1.4876 Z= -0.2765 Tot= 1.6297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4866 YY= -43.5104 ZZ= -44.3250 XY= -6.7301 XZ= 0.2079 YZ= -2.5061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6207 YY= -0.4031 ZZ= -1.2177 XY= -6.7301 XZ= 0.2079 YZ= -2.5061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1001 YYY= 0.2637 ZZZ= -2.1508 XYY= -8.0586 XXY= 12.4294 XXZ= -5.3543 XZZ= -4.2980 YZZ= -0.6189 YYZ= -0.6854 XYZ= 1.8313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.7833 YYYY= -293.9046 ZZZZ= -95.1107 XXXY= -42.6367 XXXZ= 22.5509 YYYX= -7.1247 YYYZ= -4.5231 ZZZX= 1.6405 ZZZY= -3.4040 XXYY= -135.8157 XXZZ= -104.2233 YYZZ= -67.3875 XXYZ= -7.0013 YYXZ= -2.9576 ZZXY= -4.7694 N-N= 3.189826164391D+02 E-N=-1.358018854285D+03 KE= 3.081987599407D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025984361 -0.013651289 0.002418480 2 6 0.028493511 0.004978390 0.002724690 3 6 -0.109193312 0.120996632 0.124728647 4 6 0.138896320 0.146589917 0.106981258 5 1 0.045784262 0.090218749 0.010942678 6 1 -0.001307190 -0.006083345 0.004925794 7 1 -0.005170191 -0.000455087 -0.000528966 8 1 -0.007580612 0.001437605 0.004640600 9 1 -0.007329865 -0.003970648 0.003525863 10 6 -0.136950551 -0.054203881 -0.128605850 11 6 0.089649574 -0.236247748 -0.105278158 12 8 0.000539810 0.008070016 0.010669489 13 1 -0.053467793 0.029770817 -0.021787923 14 1 0.004905334 -0.093322370 -0.007246635 15 1 -0.003823934 -0.002128231 0.001223937 16 1 -0.004231668 0.006684367 -0.003573263 17 1 -0.005198054 0.001316108 -0.005760640 ------------------------------------------------------------------- Cartesian Forces: Max 0.236247748 RMS 0.067617086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.897445317 RMS 0.226475656 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.01459 Eigenvalues --- 0.01459 0.02318 0.03293 0.03293 0.03293 Eigenvalues --- 0.04356 0.04356 0.05410 0.05410 0.08669 Eigenvalues --- 0.08669 0.12376 0.12376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21983 Eigenvalues --- 0.21983 0.22000 0.22000 0.22000 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.39877 0.64754 0.64754 RFO step: Lambda=-1.83337295D+00 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.32046369 RMS(Int)= 0.01680983 Iteration 2 RMS(Cart)= 0.08778904 RMS(Int)= 0.00130039 Iteration 3 RMS(Cart)= 0.00216187 RMS(Int)= 0.00090665 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00090665 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.25794 0.00000 0.04304 0.04304 2.95322 R2 2.91018 0.16680 0.00000 0.02783 0.02783 2.93801 R3 2.05980 0.00749 0.00000 0.00121 0.00121 2.06102 R4 2.05980 0.00554 0.00000 0.00090 0.00090 2.06070 R5 2.91018 0.14742 0.00000 0.02460 0.02460 2.93478 R6 2.05980 0.00629 0.00000 0.00102 0.00102 2.06082 R7 2.05980 0.00787 0.00000 0.00128 0.00128 2.06108 R8 2.47365 0.05955 0.00000 0.00849 0.00849 2.48214 R9 2.05980 -0.00146 0.00000 -0.00024 -0.00024 2.05956 R10 2.05980 -0.01912 0.00000 -0.00310 -0.00310 2.05670 R11 2.05980 0.00041 0.00000 0.00007 0.00007 2.05987 R12 2.47365 0.05792 0.00000 0.00825 0.00825 2.48190 R13 2.05980 -0.00161 0.00000 -0.00026 -0.00026 2.05954 R14 2.83459 -0.05735 0.00000 -0.00940 -0.00940 2.82519 R15 2.05980 -0.01643 0.00000 -0.00266 -0.00266 2.05714 R16 1.98421 -0.06067 0.00000 -0.00961 -0.00961 1.97460 A1 1.91063 0.89745 0.00000 0.15500 0.15566 2.06629 A2 1.91063 -0.33787 0.00000 -0.05827 -0.05990 1.85073 A3 1.91063 -0.14182 0.00000 -0.02373 -0.02180 1.88884 A4 1.91063 -0.06783 0.00000 -0.00924 -0.00907 1.90156 A5 1.91063 -0.46580 0.00000 -0.08214 -0.08195 1.82868 A6 1.91063 0.11587 0.00000 0.01837 0.01627 1.92691 A7 1.91063 0.87617 0.00000 0.15133 0.15195 2.06259 A8 1.91063 -0.13317 0.00000 -0.02221 -0.02037 1.89026 A9 1.91063 -0.33650 0.00000 -0.05809 -0.05966 1.85097 A10 1.91063 -0.45762 0.00000 -0.08070 -0.08057 1.83007 A11 1.91063 -0.06171 0.00000 -0.00821 -0.00797 1.90266 A12 1.91063 0.11283 0.00000 0.01788 0.01590 1.92653 A13 2.09440 0.41996 0.00000 0.07230 0.07226 2.16665 A14 2.09440 -0.21511 0.00000 -0.03706 -0.03711 2.05729 A15 2.09440 -0.20484 0.00000 -0.03524 -0.03529 2.05911 A16 2.09440 0.06255 0.00000 0.01109 0.01106 2.10546 A17 2.09440 -0.03651 0.00000 -0.00647 -0.00650 2.08789 A18 2.09440 -0.02605 0.00000 -0.00462 -0.00465 2.08975 A19 2.09440 0.44812 0.00000 0.07715 0.07710 2.17150 A20 2.09440 -0.22611 0.00000 -0.03894 -0.03899 2.05541 A21 2.09440 -0.22202 0.00000 -0.03821 -0.03826 2.05613 A22 2.09440 -0.06337 0.00000 -0.01091 -0.01092 2.08348 A23 2.09440 0.08187 0.00000 0.01436 0.01435 2.10874 A24 2.09440 -0.01850 0.00000 -0.00344 -0.00345 2.09094 A25 2.09440 -0.04604 0.00000 -0.00816 -0.00816 2.08623 D1 0.52360 0.39308 0.00000 0.07397 0.07226 0.59586 D2 2.61799 0.28760 0.00000 0.05420 0.05337 2.67137 D3 -1.57080 0.13818 0.00000 0.02692 0.02691 -1.54389 D4 -1.57080 0.13348 0.00000 0.02604 0.02603 -1.54477 D5 0.52360 0.02800 0.00000 0.00627 0.00714 0.53074 D6 2.61799 -0.12142 0.00000 -0.02100 -0.01932 2.59867 D7 2.61799 0.28532 0.00000 0.05375 0.05290 2.67090 D8 -1.57080 0.17984 0.00000 0.03398 0.03401 -1.53679 D9 0.52360 0.03042 0.00000 0.00671 0.00755 0.53115 D10 0.00000 0.15298 0.00000 0.02885 0.02672 0.02672 D11 -3.14159 0.05508 0.00000 0.01012 0.00799 -3.13360 D12 2.09440 0.24722 0.00000 0.04675 0.04722 2.14162 D13 -1.04720 0.14931 0.00000 0.02802 0.02850 -1.01870 D14 -2.09440 0.06234 0.00000 0.01329 0.01494 -2.07945 D15 1.04720 -0.03556 0.00000 -0.00544 -0.00378 1.04341 D16 0.00000 0.15979 0.00000 0.03014 0.02806 0.02806 D17 -3.14159 0.06327 0.00000 0.01168 0.00961 -3.13199 D18 -2.09440 0.06658 0.00000 0.01409 0.01567 -2.07872 D19 1.04720 -0.02994 0.00000 -0.00438 -0.00279 1.04441 D20 2.09440 0.24642 0.00000 0.04663 0.04712 2.14151 D21 -1.04720 0.14990 0.00000 0.02817 0.02866 -1.01854 D22 0.00000 0.03221 0.00000 0.00601 0.00600 0.00600 D23 -3.14159 -0.04283 0.00000 -0.00820 -0.00821 3.13338 D24 -3.14159 0.12873 0.00000 0.02447 0.02448 -3.11711 D25 0.00000 0.05369 0.00000 0.01026 0.01027 0.01027 D26 3.14159 -0.03113 0.00000 -0.00601 -0.00602 3.13557 D27 0.00000 0.01086 0.00000 0.00199 0.00200 0.00200 D28 -0.00000 0.06678 0.00000 0.01272 0.01271 0.01271 D29 3.14159 0.10876 0.00000 0.02071 0.02073 -3.12086 D30 3.14159 0.02181 0.00000 0.00415 0.00413 -3.13747 D31 -0.00000 -0.02017 0.00000 -0.00384 -0.00381 -0.00381 Item Value Threshold Converged? Maximum Force 0.897445 0.000450 NO RMS Force 0.226476 0.000300 NO Maximum Displacement 1.347264 0.001800 NO RMS Displacement 0.398627 0.001200 NO Predicted change in Energy=-6.373147D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028334 -0.100496 -0.010826 2 6 0 0.002746 0.083339 1.540890 3 6 0 1.357688 0.242588 2.282938 4 6 0 2.527321 0.263100 1.685616 5 1 0 2.599098 0.171243 0.603517 6 1 0 3.433325 0.386596 2.278981 7 1 0 1.334574 0.361304 3.366081 8 1 0 -0.549666 0.995615 1.768640 9 1 0 -0.520361 -0.786920 1.939113 10 6 0 1.210525 -0.888283 -0.642489 11 6 0 2.184947 -1.440836 0.043165 12 8 0 3.263457 -2.180678 -0.681097 13 1 0 4.037891 -2.624409 -0.137772 14 1 0 2.211316 -1.372346 1.129279 15 1 0 1.222226 -1.003850 -1.726143 16 1 0 0.006293 0.904568 -0.433747 17 1 0 -0.863565 -0.655627 -0.303196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562777 0.000000 3 C 2.673245 1.553017 0.000000 4 C 3.042212 2.535101 1.313490 0.000000 5 H 2.657081 2.761781 2.089652 1.088360 0.000000 6 H 4.132122 3.522161 2.080631 1.090035 1.884009 7 H 3.650071 2.276478 1.089874 2.063069 3.044159 8 H 2.168419 1.090540 2.114131 3.164067 3.457139 9 H 2.138810 1.090675 2.169140 3.233445 3.526033 10 C 1.554729 2.677671 3.139849 2.911994 2.145521 11 C 2.539765 3.054225 2.921448 2.391289 1.756222 12 O 3.904156 4.549201 4.276643 3.480700 2.761003 13 H 4.739494 5.141226 4.611182 3.734203 3.230373 14 H 2.771796 2.676980 2.160468 1.756147 1.676146 15 H 2.276782 3.652754 4.200558 3.866333 2.950243 16 H 1.090643 2.138603 3.105618 3.355408 2.887268 17 H 1.090475 2.167307 3.525457 4.037022 3.673674 6 7 8 9 10 6 H 0.000000 7 H 2.363723 0.000000 8 H 4.061474 2.550398 0.000000 9 H 4.138149 2.606806 1.790908 0.000000 10 C 3.886019 4.200654 3.529998 3.109808 0.000000 11 C 3.145923 3.874612 4.048662 3.367627 1.313367 12 O 3.921965 5.153825 5.534434 4.808881 2.426171 13 H 3.907984 5.338482 6.146923 5.335492 3.356020 14 H 2.430842 2.962685 3.693108 2.908713 2.091665 15 H 4.781560 5.273235 4.398974 4.064206 1.089862 16 H 4.401334 4.061793 2.273299 2.961243 2.169807 17 H 5.120267 4.396539 2.667890 2.272219 2.114497 11 12 13 14 15 11 C 0.000000 12 O 1.495027 0.000000 13 H 2.206125 1.044915 0.000000 14 H 1.088591 2.244518 2.551364 0.000000 15 H 2.061125 2.577531 3.616228 3.044261 0.000000 16 H 3.236495 4.493222 5.366103 3.534051 2.605924 17 H 3.167009 4.415983 5.284671 3.467069 2.548836 16 17 16 H 0.000000 17 H 1.791063 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864102 -1.448171 0.210033 2 6 0 1.847871 -0.378835 -0.365286 3 6 0 1.511602 1.121152 -0.144321 4 6 0 0.465560 1.551498 0.523402 5 1 0 -0.233778 0.848420 0.971883 6 1 0 0.304366 2.623206 0.640180 7 1 0 2.196245 1.862770 -0.555528 8 1 0 2.820936 -0.519665 0.106506 9 1 0 1.913145 -0.574342 -1.436308 10 6 0 -0.655464 -1.119967 0.229661 11 6 0 -1.180984 -0.008868 -0.233179 12 8 0 -2.661594 0.186420 -0.164165 13 1 0 -3.082687 1.067879 -0.535054 14 1 0 -0.553056 0.764860 -0.671450 15 1 0 -1.331589 -1.869785 0.640059 16 1 0 1.196903 -1.646184 1.229609 17 1 0 0.946145 -2.349371 -0.398444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0209364 1.9454262 1.4135435 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.0961866157 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.62D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.984789 0.072537 -0.019261 0.156709 Ang= 20.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.733799496 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027360480 -0.007756435 0.003622923 2 6 0.025363959 -0.005016757 0.001075379 3 6 -0.035386899 0.006013968 0.000955346 4 6 0.030171034 0.045631238 0.010795160 5 1 0.013362291 0.030399058 0.020227031 6 1 0.001813036 0.000065338 -0.002323351 7 1 -0.006528063 -0.003047690 0.000329468 8 1 -0.010065324 -0.001546744 0.001637656 9 1 -0.004000262 0.000562875 0.009051789 10 6 -0.027497581 0.006687342 -0.012015340 11 6 0.046514305 -0.083987618 -0.023425918 12 8 -0.002119045 0.004636169 0.031483112 13 1 -0.052262880 0.031573348 -0.012816356 14 1 0.005783468 -0.034569334 -0.018052322 15 1 -0.002322504 0.003303842 0.000451475 16 1 -0.002643930 0.001046295 -0.008833825 17 1 -0.007542085 0.006005105 -0.002162227 ------------------------------------------------------------------- Cartesian Forces: Max 0.083987618 RMS 0.022159333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.189074307 RMS 0.053087035 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.69D-01 DEPred=-6.37D-01 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0119D+00 Trust test= 5.79D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00265 0.00369 0.01461 Eigenvalues --- 0.01483 0.02333 0.03293 0.03293 0.03304 Eigenvalues --- 0.03519 0.03670 0.05281 0.05371 0.09955 Eigenvalues --- 0.09988 0.13260 0.13639 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16018 0.21999 Eigenvalues --- 0.22000 0.22033 0.22210 0.28210 0.28519 Eigenvalues --- 0.28519 0.32320 0.34799 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.39810 0.64563 0.64754 4.41328 RFO step: Lambda=-1.03668174D-01 EMin= 2.36809735D-03 Quartic linear search produced a step of 0.57040. Iteration 1 RMS(Cart)= 0.28538129 RMS(Int)= 0.02639005 Iteration 2 RMS(Cart)= 0.04563637 RMS(Int)= 0.00100800 Iteration 3 RMS(Cart)= 0.00077990 RMS(Int)= 0.00091166 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00091166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95322 0.04981 0.02455 -0.06055 -0.03600 2.91722 R2 2.93801 0.02637 0.01588 -0.06267 -0.04680 2.89122 R3 2.06102 0.00444 0.00069 0.00870 0.00939 2.07040 R4 2.06070 0.00369 0.00051 0.00784 0.00835 2.06905 R5 2.93478 0.02543 0.01403 -0.04684 -0.03281 2.90197 R6 2.06082 0.00415 0.00058 0.00874 0.00932 2.07015 R7 2.06108 0.00477 0.00073 0.00951 0.01023 2.07131 R8 2.48214 0.02852 0.00484 0.02391 0.02875 2.51089 R9 2.05956 0.00013 -0.00014 0.00178 0.00164 2.06120 R10 2.05670 -0.02180 -0.00177 -0.05845 -0.06022 1.99648 R11 2.05987 0.00025 0.00004 0.00050 0.00054 2.06040 R12 2.48190 0.02119 0.00471 0.00960 0.01431 2.49621 R13 2.05954 -0.00082 -0.00015 -0.00141 -0.00156 2.05798 R14 2.82519 -0.06619 -0.00536 -0.18888 -0.19424 2.63095 R15 2.05714 -0.02005 -0.00152 -0.05480 -0.05632 2.00082 R16 1.97460 -0.05881 -0.00548 -0.13351 -0.13899 1.83561 A1 2.06629 0.18907 0.08879 -0.14964 -0.06025 2.00604 A2 1.85073 -0.07318 -0.03417 0.07178 0.03688 1.88761 A3 1.88884 -0.02447 -0.01243 0.02315 0.01156 1.90040 A4 1.90156 -0.01311 -0.00518 0.02435 0.01983 1.92140 A5 1.82868 -0.09842 -0.04674 0.05954 0.01274 1.84142 A6 1.92691 0.01811 0.00928 -0.02979 -0.02199 1.90491 A7 2.06259 0.18786 0.08668 -0.12942 -0.04223 2.02036 A8 1.89026 -0.02289 -0.01162 0.02432 0.01357 1.90383 A9 1.85097 -0.07380 -0.03403 0.06619 0.03134 1.88232 A10 1.83007 -0.09827 -0.04595 0.05120 0.00535 1.83542 A11 1.90266 -0.01258 -0.00455 0.01853 0.01447 1.91713 A12 1.92653 0.01781 0.00907 -0.03210 -0.02434 1.90219 A13 2.16665 0.11342 0.04121 0.05380 0.09363 2.26028 A14 2.05729 -0.06329 -0.02117 -0.05820 -0.08067 1.97662 A15 2.05911 -0.05054 -0.02013 0.00297 -0.01866 2.04044 A16 2.10546 0.02064 0.00631 0.03506 0.04003 2.14549 A17 2.08789 -0.00745 -0.00371 0.00721 0.00215 2.09005 A18 2.08975 -0.01349 -0.00265 -0.04338 -0.04738 2.04237 A19 2.17150 0.11038 0.04398 0.00590 0.04854 2.22004 A20 2.05541 -0.05867 -0.02224 -0.02012 -0.04364 2.01177 A21 2.05613 -0.05213 -0.02182 0.01284 -0.01039 2.04574 A22 2.08348 -0.01721 -0.00623 -0.00850 -0.01545 2.06802 A23 2.10874 0.03216 0.00818 0.07381 0.08115 2.18989 A24 2.09094 -0.01505 -0.00197 -0.06577 -0.06839 2.02255 A25 2.08623 -0.04115 -0.00466 -0.17986 -0.18452 1.90171 D1 0.59586 0.08876 0.04122 0.10538 0.14546 0.74132 D2 2.67137 0.06749 0.03044 0.10506 0.13481 2.80617 D3 -1.54389 0.03741 0.01535 0.11511 0.13045 -1.41344 D4 -1.54477 0.03660 0.01485 0.11665 0.13166 -1.41311 D5 0.53074 0.01533 0.00407 0.11633 0.12100 0.65174 D6 2.59867 -0.01475 -0.01102 0.12638 0.11665 2.71532 D7 2.67090 0.06662 0.03018 0.10168 0.13126 2.80216 D8 -1.53679 0.04536 0.01940 0.10135 0.12061 -1.41618 D9 0.53115 0.01527 0.00431 0.11140 0.11625 0.64740 D10 0.02672 0.03982 0.01524 0.17533 0.18906 0.21578 D11 -3.13360 0.01194 0.00456 0.08611 0.08987 -3.04373 D12 2.14162 0.06773 0.02694 0.18368 0.21050 2.35212 D13 -1.01870 0.03984 0.01625 0.09446 0.11131 -0.90739 D14 -2.07945 0.03023 0.00852 0.19241 0.20149 -1.87796 D15 1.04341 0.00235 -0.00216 0.10319 0.10230 1.14571 D16 0.02806 0.04220 0.01601 0.18532 0.19957 0.22764 D17 -3.13199 0.01432 0.00548 0.09179 0.09678 -3.03521 D18 -2.07872 0.03084 0.00894 0.19494 0.20407 -1.87466 D19 1.04441 0.00296 -0.00159 0.10141 0.10128 1.14569 D20 2.14151 0.06862 0.02688 0.19600 0.22253 2.36405 D21 -1.01854 0.04074 0.01635 0.10247 0.11974 -0.89879 D22 0.00600 0.01031 0.00343 0.02988 0.03239 0.03840 D23 3.13338 -0.01409 -0.00468 -0.06159 -0.06707 3.06632 D24 -3.11711 0.03835 0.01396 0.12410 0.13886 -2.97825 D25 0.01027 0.01394 0.00586 0.03263 0.03940 0.04967 D26 3.13557 -0.01010 -0.00344 -0.04725 -0.05213 3.08344 D27 0.00200 0.00465 0.00114 0.02094 0.02259 0.02459 D28 0.01271 0.01786 0.00725 0.04233 0.04906 0.06177 D29 -3.12086 0.03261 0.01182 0.11052 0.12378 -2.99708 D30 -3.13747 0.00743 0.00235 0.03439 0.03453 -3.10293 D31 -0.00381 -0.00695 -0.00217 -0.03245 -0.03241 -0.03622 Item Value Threshold Converged? Maximum Force 0.189074 0.000450 NO RMS Force 0.053087 0.000300 NO Maximum Displacement 1.346466 0.001800 NO RMS Displacement 0.296708 0.001200 NO Predicted change in Energy=-6.158992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095753 -0.100514 -0.016208 2 6 0 0.067318 -0.022849 1.525303 3 6 0 1.417399 0.248719 2.204840 4 6 0 2.564958 0.655236 1.672574 5 1 0 2.673151 0.883762 0.646782 6 1 0 3.416615 0.866767 2.319667 7 1 0 1.371095 0.190809 3.293060 8 1 0 -0.579043 0.807404 1.830193 9 1 0 -0.356341 -0.961264 1.901210 10 6 0 1.276101 -0.878523 -0.601251 11 6 0 2.118671 -1.660277 0.049762 12 8 0 3.091420 -2.340142 -0.678158 13 1 0 3.607832 -2.896485 -0.072068 14 1 0 2.080316 -1.877408 1.085336 15 1 0 1.354847 -0.856509 -1.687213 16 1 0 0.086904 0.921956 -0.409703 17 1 0 -0.800847 -0.625773 -0.361176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543728 0.000000 3 C 2.608019 1.535655 0.000000 4 C 3.085468 2.592237 1.328705 0.000000 5 H 2.837488 2.895532 2.099461 1.056493 0.000000 6 H 4.173736 3.555309 2.095718 1.090319 1.830730 7 H 3.558457 2.206909 1.090743 2.065666 3.029574 8 H 2.165378 1.095474 2.106720 3.151625 3.461655 9 H 2.149830 1.096091 2.168503 3.346541 3.762384 10 C 1.529966 2.591441 3.027340 3.030486 2.571961 11 C 2.555270 3.011053 2.963175 2.862567 2.671332 12 O 3.798438 4.401168 4.220927 3.843878 3.510552 13 H 4.489462 4.831627 4.458095 4.092198 3.959880 14 H 2.882575 2.772204 2.492621 2.644619 2.857944 15 H 2.224658 3.559912 4.046420 3.877874 3.195935 16 H 1.095611 2.153437 3.009867 3.247732 2.793974 17 H 1.094893 2.162413 3.502825 4.135911 3.919609 6 7 8 9 10 6 H 0.000000 7 H 2.364015 0.000000 8 H 4.025965 2.514599 0.000000 9 H 4.213313 2.499711 1.784048 0.000000 10 C 4.019900 4.039573 3.492253 2.988984 0.000000 11 C 3.636355 3.808460 4.066577 3.168937 1.320939 12 O 4.401929 5.013562 5.447125 4.521227 2.331872 13 H 4.463073 5.085122 5.904856 4.832554 3.128766 14 H 3.292379 3.107179 3.851651 2.728052 2.118752 15 H 4.824485 5.089229 4.345190 3.976922 1.089035 16 H 4.305750 3.986750 2.339603 3.013852 2.166242 17 H 5.215513 4.328692 2.627792 2.329920 2.106000 11 12 13 14 15 11 C 0.000000 12 O 1.392237 0.000000 13 H 1.939241 0.971363 0.000000 14 H 1.058788 2.084794 2.170578 0.000000 15 H 2.060716 2.497007 3.441822 3.042296 0.000000 16 H 3.317697 4.443025 5.204943 3.747702 2.530345 17 H 3.124525 4.264889 4.967512 3.458336 2.541383 16 17 16 H 0.000000 17 H 1.784915 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675124 -1.464790 0.312307 2 6 0 1.653291 -0.601461 -0.512890 3 6 0 1.554362 0.915009 -0.292059 4 6 0 0.922461 1.590853 0.661561 5 1 0 0.403923 1.119478 1.452195 6 1 0 1.015094 2.676256 0.707559 7 1 0 2.186798 1.490873 -0.968909 8 1 0 2.681043 -0.864347 -0.239616 9 1 0 1.495290 -0.834283 -1.572251 10 6 0 -0.752395 -0.920768 0.396112 11 6 0 -1.280077 0.051733 -0.325466 12 8 0 -2.626831 0.355879 -0.146374 13 1 0 -2.876086 1.061511 -0.765648 14 1 0 -0.783390 0.586815 -1.092290 15 1 0 -1.422346 -1.472807 1.053696 16 1 0 1.091593 -1.585245 1.318491 17 1 0 0.586146 -2.448739 -0.159624 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8273377 1.8921671 1.4466525 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 293.1872180194 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.88D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997507 0.033383 -0.024287 0.057231 Ang= 8.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.803377967 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017586659 -0.008572607 0.004653835 2 6 0.019494167 0.001651075 -0.004484428 3 6 -0.017148230 0.004491617 0.007808164 4 6 0.000714429 0.011103646 0.022332818 5 1 0.005155026 0.000174633 -0.019476800 6 1 -0.000789466 0.000223419 -0.001307767 7 1 0.000061425 -0.005274253 0.001116941 8 1 -0.006920488 -0.003276412 0.001286058 9 1 -0.000508819 0.001431017 0.006048422 10 6 -0.022657075 0.010324741 -0.006565807 11 6 0.010760972 -0.020574460 -0.028394928 12 8 -0.001120524 -0.001067243 0.007788598 13 1 -0.002317836 0.002877935 -0.001613954 14 1 0.001878709 -0.001460797 0.016853948 15 1 0.003049144 0.002273385 -0.000071785 16 1 -0.000952090 -0.000719565 -0.005081341 17 1 -0.006286003 0.006393868 -0.000891974 ------------------------------------------------------------------- Cartesian Forces: Max 0.028394928 RMS 0.009743782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042823784 RMS 0.010156500 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.96D-02 DEPred=-6.16D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.14D-01 DXNew= 8.4853D-01 2.4418D+00 Trust test= 1.13D+00 RLast= 8.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00363 0.00369 0.01512 Eigenvalues --- 0.01643 0.02495 0.03292 0.03311 0.03487 Eigenvalues --- 0.03725 0.03943 0.05282 0.05352 0.09525 Eigenvalues --- 0.09653 0.13006 0.13368 0.15935 0.15946 Eigenvalues --- 0.15983 0.15998 0.16007 0.16678 0.21931 Eigenvalues --- 0.22020 0.22092 0.23437 0.27853 0.28446 Eigenvalues --- 0.28529 0.31804 0.34786 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.36884 0.40573 0.64123 0.64844 1.84003 RFO step: Lambda=-2.91106945D-02 EMin= 2.36813879D-03 Quartic linear search produced a step of 0.29014. Iteration 1 RMS(Cart)= 0.31306317 RMS(Int)= 0.03471168 Iteration 2 RMS(Cart)= 0.07563032 RMS(Int)= 0.00142667 Iteration 3 RMS(Cart)= 0.00226943 RMS(Int)= 0.00082947 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00082947 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91722 0.01383 -0.01044 -0.01326 -0.02371 2.89352 R2 2.89122 0.00044 -0.01358 -0.03658 -0.05015 2.84106 R3 2.07040 0.00116 0.00272 -0.00042 0.00230 2.07270 R4 2.06905 0.00236 0.00242 0.00421 0.00664 2.07568 R5 2.90197 -0.00403 -0.00952 -0.05129 -0.06081 2.84116 R6 2.07015 0.00196 0.00271 0.00248 0.00519 2.07533 R7 2.07131 0.00105 0.00297 -0.00109 0.00188 2.07319 R8 2.51089 0.00729 0.00834 -0.00660 0.00174 2.51263 R9 2.06120 0.00139 0.00048 0.00450 0.00497 2.06618 R10 1.99648 0.01948 -0.01747 0.08221 0.06474 2.06122 R11 2.06040 -0.00135 0.00016 -0.00460 -0.00444 2.05596 R12 2.49621 0.01519 0.00415 0.01212 0.01627 2.51249 R13 2.05798 0.00034 -0.00045 0.00188 0.00143 2.05941 R14 2.63095 -0.00651 -0.05636 0.03737 -0.01898 2.61196 R15 2.00082 0.01672 -0.01634 0.07166 0.05532 2.05614 R16 1.83561 -0.00389 -0.04033 0.03850 -0.00182 1.83378 A1 2.00604 0.04282 -0.01748 -0.06607 -0.08242 1.92362 A2 1.88761 -0.01157 0.01070 0.07417 0.08489 1.97250 A3 1.90040 -0.00974 0.00336 -0.01788 -0.01299 1.88741 A4 1.92140 -0.00868 0.00575 -0.02132 -0.01377 1.90762 A5 1.84142 -0.01605 0.00370 0.08541 0.08897 1.93040 A6 1.90491 0.00204 -0.00638 -0.05804 -0.06417 1.84075 A7 2.02036 0.03905 -0.01225 -0.08151 -0.09252 1.92784 A8 1.90383 -0.00853 0.00394 -0.01693 -0.01192 1.89192 A9 1.88232 -0.00904 0.00909 0.09716 0.10647 1.98879 A10 1.83542 -0.01619 0.00155 0.07239 0.07340 1.90881 A11 1.91713 -0.00814 0.00420 -0.01912 -0.01245 1.90469 A12 1.90219 0.00149 -0.00706 -0.05655 -0.06352 1.83867 A13 2.26028 0.00786 0.02717 -0.11701 -0.09038 2.16990 A14 1.97662 -0.00518 -0.02341 0.05656 0.03267 2.00929 A15 2.04044 -0.00280 -0.00542 0.06004 0.05402 2.09446 A16 2.14549 0.00240 0.01161 -0.01160 -0.00116 2.14432 A17 2.09005 -0.00032 0.00062 0.01420 0.01365 2.10370 A18 2.04237 -0.00171 -0.01375 0.00716 -0.00777 2.03460 A19 2.22004 0.01470 0.01408 -0.08520 -0.07185 2.14820 A20 2.01177 -0.00620 -0.01266 0.05272 0.03933 2.05109 A21 2.04574 -0.00866 -0.00301 0.03052 0.02676 2.07251 A22 2.06802 0.00646 -0.00448 0.05587 0.05102 2.11904 A23 2.18989 -0.00235 0.02354 -0.04951 -0.02635 2.16354 A24 2.02255 -0.00396 -0.01984 -0.00271 -0.02290 1.99965 A25 1.90171 -0.00178 -0.05354 0.02879 -0.02475 1.87696 D1 0.74132 0.01410 0.04220 0.13557 0.17553 0.91685 D2 2.80617 0.01247 0.03911 0.16317 0.20171 3.00789 D3 -1.41344 0.00443 0.03785 0.14131 0.17902 -1.23442 D4 -1.41311 0.00441 0.03820 0.15228 0.18982 -1.22328 D5 0.65174 0.00278 0.03511 0.17988 0.21601 0.86775 D6 2.71532 -0.00526 0.03384 0.15802 0.19332 2.90863 D7 2.80216 0.01398 0.03808 0.18960 0.22680 3.02896 D8 -1.41618 0.01235 0.03499 0.21720 0.25299 -1.16319 D9 0.64740 0.00431 0.03373 0.19534 0.23029 0.87769 D10 0.21578 0.00245 0.05485 0.12960 0.18300 0.39878 D11 -3.04373 -0.00003 0.02607 0.11232 0.13704 -2.90669 D12 2.35212 0.01156 0.06108 0.16281 0.22444 2.57657 D13 -0.90739 0.00907 0.03230 0.14554 0.17849 -0.72890 D14 -1.87796 0.00062 0.05846 0.13132 0.19053 -1.68743 D15 1.14571 -0.00186 0.02968 0.11405 0.14457 1.29028 D16 0.22764 0.00096 0.05790 0.09221 0.14843 0.37606 D17 -3.03521 -0.00061 0.02808 0.09417 0.12114 -2.91406 D18 -1.87466 0.00001 0.05921 0.11026 0.16990 -1.70476 D19 1.14569 -0.00156 0.02938 0.11222 0.14261 1.28830 D20 2.36405 0.01107 0.06457 0.14639 0.21136 2.57541 D21 -0.89879 0.00950 0.03474 0.14836 0.18407 -0.71472 D22 0.03840 -0.00491 0.00940 -0.11895 -0.10995 -0.07155 D23 3.06632 -0.00109 -0.01946 -0.01382 -0.03364 3.03268 D24 -2.97825 -0.00318 0.04029 -0.12020 -0.07955 -3.05780 D25 0.04967 0.00063 0.01143 -0.01506 -0.00323 0.04644 D26 3.08344 -0.00144 -0.01512 -0.02805 -0.04351 3.03993 D27 0.02459 -0.00357 0.00655 -0.08372 -0.07686 -0.05227 D28 0.06177 0.00090 0.01424 -0.01159 0.00235 0.06412 D29 -2.99708 -0.00123 0.03591 -0.06726 -0.03100 -3.02808 D30 -3.10293 -0.00136 0.01002 -0.03872 -0.02943 -3.13236 D31 -0.03622 0.00058 -0.00940 0.00909 0.00041 -0.03581 Item Value Threshold Converged? Maximum Force 0.042824 0.000450 NO RMS Force 0.010156 0.000300 NO Maximum Displacement 0.867140 0.001800 NO RMS Displacement 0.325057 0.001200 NO Predicted change in Energy=-3.181915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231261 -0.032483 0.004385 2 6 0 0.181640 -0.176375 1.527985 3 6 0 1.504267 0.201552 2.134839 4 6 0 2.410355 0.970628 1.538662 5 1 0 2.292880 1.342633 0.520059 6 1 0 3.303171 1.288531 2.072977 7 1 0 1.631459 -0.080661 3.183479 8 1 0 -0.600217 0.491326 1.913935 9 1 0 -0.097955 -1.180025 1.871647 10 6 0 1.408545 -0.785109 -0.550452 11 6 0 1.991814 -1.794127 0.089380 12 8 0 2.994773 -2.538763 -0.502266 13 1 0 3.266753 -3.220058 0.132978 14 1 0 1.703090 -2.132223 1.082459 15 1 0 1.691986 -0.585863 -1.583704 16 1 0 0.280302 1.012145 -0.326337 17 1 0 -0.707975 -0.426220 -0.407077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531184 0.000000 3 C 2.492820 1.503477 0.000000 4 C 2.847576 2.506572 1.329624 0.000000 5 H 2.531232 2.789379 2.128730 1.090752 0.000000 6 H 3.932020 3.490977 2.102714 1.087968 1.853421 7 H 3.474121 2.202679 1.093374 2.101740 3.091448 8 H 2.147584 1.098218 2.135796 3.071499 3.322292 9 H 2.216282 1.097083 2.131934 3.320815 3.729167 10 C 1.503425 2.489127 2.862420 2.906998 2.540734 11 C 2.492019 2.821956 2.899024 3.149519 3.180470 12 O 3.764987 4.197203 4.084759 4.101555 4.074682 13 H 4.403564 4.552798 4.338343 4.502356 4.681496 14 H 2.781624 2.517667 2.567789 3.214969 3.569141 15 H 2.227549 3.483021 3.805631 3.562007 2.916503 16 H 1.096828 2.204728 2.865754 2.831444 2.208185 17 H 1.098405 2.144365 3.427747 3.932056 3.604657 6 7 8 9 10 6 H 0.000000 7 H 2.429511 0.000000 8 H 3.987139 2.630454 0.000000 9 H 4.207370 2.433183 1.745701 0.000000 10 C 3.843432 3.806334 3.426020 2.879594 0.000000 11 C 3.893211 3.555175 3.907803 2.814379 1.329550 12 O 4.623328 4.635257 5.286154 4.128752 2.365109 13 H 4.908390 4.672853 5.647976 4.301855 3.138309 14 H 3.904221 2.937400 3.588814 2.184779 2.137257 15 H 4.413682 4.794260 4.318334 3.936542 1.089793 16 H 3.869217 3.916460 2.462801 3.127271 2.133842 17 H 5.018000 4.299355 2.498119 2.476475 2.151514 11 12 13 14 15 11 C 0.000000 12 O 1.382192 0.000000 13 H 1.913282 0.970397 0.000000 14 H 1.088060 2.084484 2.128366 0.000000 15 H 2.085428 2.584681 3.516513 3.082171 0.000000 16 H 3.313195 4.473058 5.200135 3.727745 2.475370 17 H 3.067001 4.264063 4.888317 3.307929 2.677638 16 17 16 H 0.000000 17 H 1.747027 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646712 -1.368530 0.360404 2 6 0 1.393195 -0.619324 -0.746835 3 6 0 1.441690 0.852698 -0.444771 4 6 0 1.293782 1.374239 0.769321 5 1 0 1.058177 0.771810 1.647564 6 1 0 1.439987 2.439560 0.934821 7 1 0 1.754715 1.487530 -1.278121 8 1 0 2.416697 -1.013513 -0.802880 9 1 0 0.969865 -0.767133 -1.748102 10 6 0 -0.696717 -0.737605 0.600024 11 6 0 -1.325508 -0.001151 -0.310999 12 8 0 -2.609874 0.463925 -0.099903 13 1 0 -2.872480 0.965630 -0.887939 14 1 0 -0.908365 0.248060 -1.284529 15 1 0 -1.234258 -1.025386 1.503285 16 1 0 1.203789 -1.404703 1.304538 17 1 0 0.531940 -2.415215 0.047720 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9600920 1.8485481 1.5625927 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.4041842833 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.94D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998755 0.006220 -0.041750 0.026600 Ang= 5.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.803787104 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001789430 -0.012628345 -0.000294968 2 6 0.001163702 0.012402879 0.000282770 3 6 -0.007821489 0.014581216 0.015893330 4 6 0.006042377 0.008301980 0.008003266 5 1 0.003108215 -0.002878223 0.004540780 6 1 0.000512181 0.000027728 -0.001351109 7 1 0.003739120 -0.000865521 -0.001950571 8 1 -0.000798376 -0.000200251 0.003273439 9 1 -0.001941742 -0.001638683 -0.005921400 10 6 -0.010916918 -0.011506942 -0.015380999 11 6 0.005490537 -0.011674253 -0.012277060 12 8 -0.001587555 -0.001343755 0.005030677 13 1 0.000989721 0.002155592 -0.003081903 14 1 0.002070506 0.002869856 -0.000890413 15 1 0.003405465 0.000430603 0.001729973 16 1 -0.000942098 0.001682369 0.005570763 17 1 -0.000724217 0.000283747 -0.003176574 ------------------------------------------------------------------- Cartesian Forces: Max 0.015893330 RMS 0.006339450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056407077 RMS 0.013421303 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.09D-04 DEPred=-3.18D-03 R= 1.29D-01 Trust test= 1.29D-01 RLast= 9.34D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00243 0.00368 0.00937 0.01543 Eigenvalues --- 0.02082 0.02531 0.03019 0.03295 0.03324 Eigenvalues --- 0.04012 0.04447 0.05025 0.05287 0.08716 Eigenvalues --- 0.08969 0.10468 0.12593 0.14799 0.15900 Eigenvalues --- 0.15952 0.16004 0.16007 0.16148 0.20656 Eigenvalues --- 0.21837 0.22122 0.23282 0.24523 0.28363 Eigenvalues --- 0.28532 0.30200 0.34750 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34835 Eigenvalues --- 0.37006 0.42677 0.62552 0.64919 1.58371 RFO step: Lambda=-2.63919124D-02 EMin= 2.36880525D-03 Quartic linear search produced a step of -0.46683. Iteration 1 RMS(Cart)= 0.28751297 RMS(Int)= 0.03607891 Iteration 2 RMS(Cart)= 0.12651442 RMS(Int)= 0.00529415 Iteration 3 RMS(Cart)= 0.00911810 RMS(Int)= 0.00121826 Iteration 4 RMS(Cart)= 0.00005197 RMS(Int)= 0.00121802 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00121802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89352 0.01973 0.01107 0.03817 0.04924 2.94276 R2 2.84106 0.01829 0.02341 -0.03556 -0.01214 2.82892 R3 2.07270 -0.00012 -0.00107 0.01114 0.01007 2.08277 R4 2.07568 0.00171 -0.00310 0.02007 0.01697 2.09265 R5 2.84116 0.01987 0.02839 -0.04636 -0.01798 2.82318 R6 2.07533 0.00160 -0.00242 0.01827 0.01585 2.09118 R7 2.07319 0.00014 -0.00088 0.01145 0.01058 2.08377 R8 2.51263 0.00472 -0.00081 0.04070 0.03989 2.55251 R9 2.06618 -0.00121 -0.00232 0.00694 0.00462 2.07080 R10 2.06122 -0.00556 -0.03022 0.05707 0.02685 2.08807 R11 2.05596 -0.00024 0.00207 -0.00728 -0.00521 2.05075 R12 2.51249 0.00372 -0.00760 0.05464 0.04704 2.55953 R13 2.05941 -0.00068 -0.00067 -0.00004 -0.00071 2.05870 R14 2.61196 -0.00171 0.00886 -0.16431 -0.15545 2.45652 R15 2.05614 -0.00225 -0.02582 0.04972 0.02390 2.08003 R16 1.83378 -0.00325 0.00085 -0.10852 -0.10767 1.72611 A1 1.92362 0.05641 0.03848 0.15632 0.19340 2.11702 A2 1.97250 -0.02373 -0.03963 0.00326 -0.03787 1.93462 A3 1.88741 -0.01024 0.00607 -0.05442 -0.05041 1.83700 A4 1.90762 -0.00920 0.00643 -0.05887 -0.05500 1.85262 A5 1.93040 -0.02454 -0.04154 0.00417 -0.03821 1.89218 A6 1.84075 0.00783 0.02995 -0.06035 -0.03427 1.80648 A7 1.92784 0.05608 0.04319 0.14483 0.18628 2.11412 A8 1.89192 -0.00917 0.00556 -0.04723 -0.04152 1.85040 A9 1.98879 -0.02425 -0.04971 0.02976 -0.02195 1.96684 A10 1.90881 -0.02471 -0.03426 -0.01949 -0.05406 1.85476 A11 1.90469 -0.00920 0.00581 -0.05808 -0.05698 1.84770 A12 1.83867 0.00768 0.02965 -0.06198 -0.03581 1.80286 A13 2.16990 0.02255 0.04219 0.05341 0.09511 2.26501 A14 2.00929 -0.00807 -0.01525 -0.04872 -0.06449 1.94479 A15 2.09446 -0.01432 -0.02522 0.00114 -0.02452 2.06994 A16 2.14432 0.00150 0.00054 0.03356 0.03337 2.17769 A17 2.10370 0.00059 -0.00637 0.01767 0.01056 2.11425 A18 2.03460 -0.00201 0.00363 -0.04736 -0.04448 1.99013 A19 2.14820 0.02160 0.03354 0.06243 0.09566 2.24386 A20 2.05109 -0.00834 -0.01836 -0.02216 -0.04082 2.01027 A21 2.07251 -0.01308 -0.01249 -0.03566 -0.04848 2.02402 A22 2.11904 -0.00004 -0.02382 0.06024 0.03585 2.15489 A23 2.16354 -0.00048 0.01230 0.01373 0.02544 2.18898 A24 1.99965 0.00063 0.01069 -0.07063 -0.06050 1.93915 A25 1.87696 0.00357 0.01155 -0.12889 -0.11733 1.75963 D1 0.91685 0.01533 -0.08194 0.00270 -0.07718 0.83967 D2 3.00789 0.01290 -0.09416 0.03603 -0.05767 2.95021 D3 -1.23442 0.00184 -0.08357 -0.05497 -0.13859 -1.37301 D4 -1.22328 0.00234 -0.08861 -0.03891 -0.12627 -1.34955 D5 0.86775 -0.00008 -0.10084 -0.00558 -0.10676 0.76099 D6 2.90863 -0.01115 -0.09025 -0.09658 -0.18768 2.72095 D7 3.02896 0.01291 -0.10588 0.06808 -0.03741 2.99155 D8 -1.16319 0.01048 -0.11810 0.10141 -0.01789 -1.18109 D9 0.87769 -0.00058 -0.10751 0.01041 -0.09882 0.77887 D10 0.39878 0.00380 -0.08543 -0.07337 -0.15790 0.24088 D11 -2.90669 0.00363 -0.06397 -0.04424 -0.10711 -3.01380 D12 2.57657 0.00588 -0.10478 -0.00334 -0.10938 2.46719 D13 -0.72890 0.00571 -0.08332 0.02579 -0.05858 -0.78748 D14 -1.68743 -0.00400 -0.08894 -0.10851 -0.19741 -1.88484 D15 1.29028 -0.00416 -0.06749 -0.07937 -0.14661 1.14367 D16 0.37606 0.00398 -0.06929 -0.11015 -0.17859 0.19748 D17 -2.91406 0.00368 -0.05655 -0.06564 -0.12192 -3.03598 D18 -1.70476 -0.00360 -0.07931 -0.12844 -0.20620 -1.91096 D19 1.28830 -0.00391 -0.06657 -0.08394 -0.14953 1.13877 D20 2.57541 0.00573 -0.09867 -0.01221 -0.11242 2.46298 D21 -0.71472 0.00543 -0.08593 0.03229 -0.05575 -0.77047 D22 -0.07155 -0.00173 0.05133 -0.12369 -0.07193 -0.14348 D23 3.03268 0.00080 0.01570 0.00315 0.01926 3.05194 D24 -3.05780 -0.00212 0.03713 -0.16659 -0.12986 3.09553 D25 0.04644 0.00042 0.00151 -0.03975 -0.03867 0.00776 D26 3.03993 0.00067 0.02031 -0.00164 0.01899 3.05892 D27 -0.05227 -0.00203 0.03588 -0.08658 -0.05129 -0.10356 D28 0.06412 0.00036 -0.00110 -0.03246 -0.03296 0.03116 D29 -3.02808 -0.00234 0.01447 -0.11739 -0.10324 -3.13132 D30 -3.13236 -0.00197 0.01374 -0.06504 -0.05025 3.10057 D31 -0.03581 0.00046 -0.00019 0.01428 0.01304 -0.02278 Item Value Threshold Converged? Maximum Force 0.056407 0.000450 NO RMS Force 0.013421 0.000300 NO Maximum Displacement 1.077297 0.001800 NO RMS Displacement 0.387502 0.001200 NO Predicted change in Energy=-2.096884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176376 -0.170389 -0.008624 2 6 0 0.147862 -0.011635 1.540240 3 6 0 1.373427 0.380857 2.299101 4 6 0 2.558607 0.844528 1.846513 5 1 0 2.853163 0.888800 0.782456 6 1 0 3.334330 1.167008 2.533495 7 1 0 1.203893 0.342227 3.381038 8 1 0 -0.610965 0.765017 1.753712 9 1 0 -0.250921 -0.903268 2.051969 10 6 0 1.251683 -0.958132 -0.689930 11 6 0 2.144227 -1.817515 -0.142805 12 8 0 2.984217 -2.520548 -0.842797 13 1 0 3.444928 -2.947450 -0.179597 14 1 0 2.273171 -2.003180 0.934439 15 1 0 1.248709 -0.902056 -1.777900 16 1 0 0.156700 0.813870 -0.504197 17 1 0 -0.803259 -0.613226 -0.274164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557239 0.000000 3 C 2.657517 1.493964 0.000000 4 C 3.185376 2.576530 1.350732 0.000000 5 H 2.985445 2.950198 2.178953 1.104962 0.000000 6 H 4.268920 3.539680 2.125586 1.085211 1.837133 7 H 3.578879 2.151501 1.095820 2.107682 3.125933 8 H 2.144928 1.106607 2.093524 3.171927 3.599839 9 H 2.228393 1.102681 2.085320 3.315185 3.802435 10 C 1.496998 2.662318 3.277502 3.375082 2.853738 11 C 2.569721 3.174794 3.374889 3.348966 2.946666 12 O 3.755405 4.474195 4.569936 4.328657 3.779190 13 H 4.292404 4.737878 4.638177 4.389737 3.999069 14 H 2.940245 2.974926 2.890584 3.003797 2.953479 15 H 2.194441 3.607598 4.275904 4.231165 3.512387 16 H 1.102156 2.204827 3.086488 3.360943 2.988646 17 H 1.107384 2.135089 3.513951 4.233729 4.091693 6 7 8 9 10 6 H 0.000000 7 H 2.436669 0.000000 8 H 4.041660 2.473995 0.000000 9 H 4.167966 2.331130 1.732561 0.000000 10 C 4.386811 4.273874 3.522795 3.127113 0.000000 11 C 4.181663 4.238653 4.225794 3.374850 1.354445 12 O 5.011985 5.404241 5.519251 4.632643 2.337988 13 H 4.929693 5.340631 5.828410 4.776805 3.004688 14 H 3.705824 3.553891 4.080731 2.971485 2.184980 15 H 5.217180 5.307060 4.325483 4.113002 1.089418 16 H 4.410172 4.051433 2.385341 3.106237 2.091286 17 H 5.307714 4.278089 2.459432 2.408338 2.124761 11 12 13 14 15 11 C 0.000000 12 O 1.299934 0.000000 13 H 1.723348 0.913419 0.000000 14 H 1.100705 1.982883 1.872361 0.000000 15 H 2.076910 2.550671 3.400233 3.101416 0.000000 16 H 3.317387 4.384956 5.006529 3.805903 2.399834 17 H 3.186729 4.278574 4.848158 3.585682 2.560316 16 17 16 H 0.000000 17 H 1.735235 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404732 -1.456606 0.312690 2 6 0 1.539490 -0.773439 -0.506212 3 6 0 1.859745 0.674297 -0.323381 4 6 0 1.444256 1.537756 0.628608 5 1 0 0.667701 1.317840 1.383287 6 1 0 1.832013 2.550232 0.675724 7 1 0 2.607011 1.013813 -1.049428 8 1 0 2.466124 -1.328668 -0.266111 9 1 0 1.428780 -0.922768 -1.593111 10 6 0 -0.950552 -0.832526 0.434073 11 6 0 -1.479268 0.184866 -0.286964 12 8 0 -2.706450 0.593501 -0.157077 13 1 0 -2.717684 1.292179 -0.745342 14 1 0 -0.939389 0.783563 -1.036393 15 1 0 -1.628430 -1.327842 1.128317 16 1 0 0.737332 -1.669704 1.341628 17 1 0 0.287720 -2.462747 -0.134845 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8705391 1.6502235 1.3048573 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 287.8140399216 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.02D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998544 0.012164 0.031083 0.042383 Ang= 6.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.800598228 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006901947 0.001703372 0.003851081 2 6 -0.004554096 0.000275444 -0.006447325 3 6 0.019470793 0.014020683 -0.002741222 4 6 -0.007904302 -0.006641872 -0.005280717 5 1 -0.009287981 -0.000397083 0.010590259 6 1 -0.000090666 -0.000718973 0.003501945 7 1 0.004019360 0.001894878 -0.001532366 8 1 0.000956848 -0.002603810 -0.000422835 9 1 -0.000344276 -0.002836931 -0.007822751 10 6 0.013520880 -0.020769127 0.010391028 11 6 -0.059272074 0.050473474 0.031506568 12 8 0.013360910 -0.009083224 -0.068557305 13 1 0.045450848 -0.040103523 0.029521770 14 1 -0.011897783 0.010755471 -0.002892097 15 1 0.000995524 0.000422138 -0.000468414 16 1 0.000119482 0.002111349 0.006893141 17 1 0.002358479 0.001497735 -0.000090760 ------------------------------------------------------------------- Cartesian Forces: Max 0.068557305 RMS 0.019181902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085624154 RMS 0.014570577 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 3.19D-03 DEPred=-2.10D-02 R=-1.52D-01 Trust test=-1.52D-01 RLast= 7.54D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00245 0.00368 0.01082 0.01528 Eigenvalues --- 0.01949 0.02552 0.02969 0.03282 0.03290 Eigenvalues --- 0.03376 0.04057 0.05007 0.05098 0.10685 Eigenvalues --- 0.10740 0.13703 0.14270 0.15854 0.15930 Eigenvalues --- 0.15975 0.15999 0.16020 0.17048 0.21396 Eigenvalues --- 0.21970 0.22029 0.23224 0.27242 0.28514 Eigenvalues --- 0.28770 0.34539 0.34800 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.36334 Eigenvalues --- 0.37456 0.53572 0.63230 0.65391 1.19964 RFO step: Lambda=-1.48993938D-02 EMin= 2.36862638D-03 Quartic linear search produced a step of -0.55539. Iteration 1 RMS(Cart)= 0.11347880 RMS(Int)= 0.00569328 Iteration 2 RMS(Cart)= 0.00612091 RMS(Int)= 0.00064326 Iteration 3 RMS(Cart)= 0.00003051 RMS(Int)= 0.00064291 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94276 -0.00984 -0.02735 0.01067 -0.01667 2.92608 R2 2.82892 0.00615 0.00675 0.03260 0.03935 2.86826 R3 2.08277 -0.00122 -0.00559 -0.00040 -0.00599 2.07678 R4 2.09265 -0.00266 -0.00942 0.00142 -0.00801 2.08465 R5 2.82318 0.00954 0.00998 0.04354 0.05352 2.87671 R6 2.09118 -0.00257 -0.00880 0.00139 -0.00741 2.08377 R7 2.08377 -0.00121 -0.00587 0.00019 -0.00569 2.07808 R8 2.55251 -0.02078 -0.02215 -0.00244 -0.02459 2.52792 R9 2.07080 -0.00220 -0.00257 -0.00432 -0.00689 2.06391 R10 2.08807 -0.01269 -0.01491 -0.03091 -0.04582 2.04225 R11 2.05075 0.00194 0.00289 0.00170 0.00459 2.05534 R12 2.55953 -0.01999 -0.02613 -0.00471 -0.03084 2.52869 R13 2.05870 0.00049 0.00039 -0.00082 -0.00043 2.05827 R14 2.45652 0.08562 0.08633 0.07616 0.16249 2.61901 R15 2.08003 -0.00604 -0.01327 -0.01693 -0.03020 2.04983 R16 1.72611 0.06310 0.05980 0.03796 0.09776 1.82387 A1 2.11702 -0.00521 -0.10741 0.05901 -0.04860 2.06842 A2 1.93462 -0.00536 0.02103 -0.06392 -0.04259 1.89204 A3 1.83700 0.00337 0.02800 -0.00076 0.02861 1.86561 A4 1.85262 0.00826 0.03055 -0.00562 0.02379 1.87642 A5 1.89218 -0.00074 0.02122 -0.01112 0.01082 1.90300 A6 1.80648 0.00027 0.01903 0.01898 0.04018 1.84665 A7 2.11412 -0.00251 -0.10346 0.06774 -0.03595 2.07817 A8 1.85040 0.00219 0.02306 -0.00029 0.02325 1.87365 A9 1.96684 -0.00729 0.01219 -0.07283 -0.06011 1.90672 A10 1.85476 -0.00077 0.03002 -0.00946 0.02101 1.87576 A11 1.84770 0.00810 0.03165 -0.00546 0.02576 1.87347 A12 1.80286 0.00088 0.01989 0.01790 0.03972 1.84258 A13 2.26501 -0.00334 -0.05282 0.03138 -0.02177 2.24325 A14 1.94479 0.00603 0.03582 0.00746 0.04298 1.98778 A15 2.06994 -0.00267 0.01362 -0.03128 -0.01800 2.05194 A16 2.17769 -0.00578 -0.01853 -0.01472 -0.03269 2.14500 A17 2.11425 -0.00009 -0.00586 0.00647 0.00117 2.11542 A18 1.99013 0.00591 0.02470 0.00564 0.03090 2.02103 A19 2.24386 -0.00334 -0.05313 0.02178 -0.03186 2.21200 A20 2.01027 0.00223 0.02267 0.00192 0.02408 2.03435 A21 2.02402 0.00114 0.02693 -0.01407 0.01234 2.03636 A22 2.15489 -0.00310 -0.01991 -0.00140 -0.02111 2.13378 A23 2.18898 -0.01419 -0.01413 -0.04044 -0.05433 2.13466 A24 1.93915 0.01729 0.03360 0.04075 0.07452 2.01368 A25 1.75963 0.04097 0.06516 0.10251 0.16767 1.92730 D1 0.83967 0.00395 0.04287 -0.02776 0.01597 0.85564 D2 2.95021 0.00307 0.03203 0.00630 0.03909 2.98931 D3 -1.37301 0.00185 0.07697 -0.00772 0.06909 -1.30392 D4 -1.34955 0.00189 0.07013 -0.00756 0.06201 -1.28755 D5 0.76099 0.00101 0.05929 0.02650 0.08513 0.84612 D6 2.72095 -0.00021 0.10424 0.01248 0.11513 2.83609 D7 2.99155 0.00220 0.02078 -0.00096 0.02063 3.01218 D8 -1.18109 0.00133 0.00994 0.03310 0.04375 -1.13733 D9 0.77887 0.00010 0.05488 0.01908 0.07376 0.85263 D10 0.24088 0.00122 0.08770 -0.07214 0.01559 0.25647 D11 -3.01380 0.00169 0.05949 0.03455 0.09417 -2.91963 D12 2.46719 -0.00264 0.06075 -0.12037 -0.05975 2.40744 D13 -0.78748 -0.00217 0.03254 -0.01369 0.01882 -0.76866 D14 -1.88484 0.00119 0.10964 -0.10617 0.00341 -1.88143 D15 1.14367 0.00166 0.08143 0.00051 0.08199 1.22565 D16 0.19748 0.00183 0.09919 -0.06725 0.03182 0.22930 D17 -3.03598 0.00209 0.06771 0.03151 0.10011 -2.93587 D18 -1.91096 0.00128 0.11452 -0.10597 0.00764 -1.90332 D19 1.13877 0.00155 0.08305 -0.00721 0.07593 1.21470 D20 2.46298 -0.00271 0.06244 -0.11991 -0.05795 2.40503 D21 -0.77047 -0.00245 0.03097 -0.02115 0.01033 -0.76014 D22 -0.14348 0.00235 0.03995 0.00424 0.04346 -0.10003 D23 3.05194 0.00106 -0.01070 0.06703 0.05562 3.10756 D24 3.09553 0.00169 0.07212 -0.10247 -0.02964 3.06589 D25 0.00776 0.00040 0.02148 -0.03969 -0.01747 -0.00971 D26 3.05892 0.00033 -0.01054 0.05863 0.04744 3.10636 D27 -0.10356 0.00031 0.02849 -0.01264 0.01635 -0.08721 D28 0.03116 -0.00020 0.01831 -0.04965 -0.03185 -0.00069 D29 -3.13132 -0.00023 0.05734 -0.12092 -0.06294 3.08892 D30 3.10057 -0.00054 0.02791 -0.05635 -0.02967 3.07090 D31 -0.02278 -0.00022 -0.00724 0.00671 0.00070 -0.02207 Item Value Threshold Converged? Maximum Force 0.085624 0.000450 NO RMS Force 0.014571 0.000300 NO Maximum Displacement 0.379211 0.001800 NO RMS Displacement 0.114912 0.001200 NO Predicted change in Energy=-1.527716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145902 -0.134087 -0.009172 2 6 0 0.122572 -0.022694 1.535057 3 6 0 1.400183 0.361224 2.268320 4 6 0 2.533547 0.860133 1.762285 5 1 0 2.703208 0.972072 0.700859 6 1 0 3.370075 1.123280 2.405663 7 1 0 1.349101 0.219150 3.350008 8 1 0 -0.647247 0.721179 1.799526 9 1 0 -0.227108 -0.973919 1.961873 10 6 0 1.253799 -0.941488 -0.660667 11 6 0 2.076875 -1.805420 -0.055069 12 8 0 3.034275 -2.526645 -0.750766 13 1 0 3.572116 -3.047475 -0.141683 14 1 0 2.072501 -1.954367 1.019368 15 1 0 1.370701 -0.827643 -1.737564 16 1 0 0.184992 0.880503 -0.429707 17 1 0 -0.829343 -0.548895 -0.315384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548417 0.000000 3 C 2.646795 1.522288 0.000000 4 C 3.134865 2.577561 1.337720 0.000000 5 H 2.875334 2.888794 2.127896 1.080713 0.000000 6 H 4.219916 3.552111 2.116617 1.087640 1.836827 7 H 3.585603 2.203840 1.092173 2.081979 3.068955 8 H 2.152197 1.102684 2.131034 3.184046 3.534907 9 H 2.174735 1.099672 2.127110 3.320362 3.736816 10 C 1.517820 2.635348 3.208964 3.279374 2.759756 11 C 2.554235 3.086408 3.248137 3.258298 2.945876 12 O 3.823218 4.469091 4.486081 4.246931 3.802347 13 H 4.499370 4.884682 4.705809 4.469130 4.197813 14 H 2.843079 2.792762 2.715484 2.947185 3.010528 15 H 2.229011 3.593858 4.178682 4.055829 3.310658 16 H 1.098986 2.163322 3.004279 3.212625 2.761880 17 H 1.103148 2.146430 3.531945 4.196558 3.978066 6 7 8 9 10 6 H 0.000000 7 H 2.406985 0.000000 8 H 4.082642 2.577098 0.000000 9 H 4.187473 2.415526 1.753919 0.000000 10 C 4.259610 4.176323 3.525760 3.011952 0.000000 11 C 4.037928 4.027790 4.152598 3.172978 1.338126 12 O 4.837124 5.214935 5.532265 4.517299 2.385569 13 H 4.891319 5.273001 5.981143 4.812348 3.174763 14 H 3.616272 3.267930 3.894127 2.671666 2.125727 15 H 4.996993 5.194192 4.356830 4.032397 1.089190 16 H 4.271185 4.009836 2.384846 3.054238 2.124933 17 H 5.275925 4.332506 2.473680 2.393582 2.147749 11 12 13 14 15 11 C 0.000000 12 O 1.385920 0.000000 13 H 1.945751 0.965152 0.000000 14 H 1.084722 2.094251 2.189011 0.000000 15 H 2.070149 2.574463 3.510088 3.059854 0.000000 16 H 3.306624 4.453106 5.194669 3.701216 2.456452 17 H 3.176904 4.362178 5.064179 3.489644 2.634480 16 17 16 H 0.000000 17 H 1.756452 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504081 -1.463348 0.322116 2 6 0 1.552918 -0.723936 -0.544373 3 6 0 1.764527 0.769091 -0.335922 4 6 0 1.336477 1.538784 0.670975 5 1 0 0.681793 1.175443 1.450277 6 1 0 1.584943 2.596682 0.716566 7 1 0 2.364703 1.243825 -1.115190 8 1 0 2.523386 -1.221714 -0.382137 9 1 0 1.317098 -0.876274 -1.607604 10 6 0 -0.884554 -0.863606 0.447736 11 6 0 -1.413449 0.097866 -0.318048 12 8 0 -2.712170 0.550034 -0.145881 13 1 0 -2.895070 1.284941 -0.744193 14 1 0 -0.840893 0.609343 -1.084332 15 1 0 -1.526765 -1.280335 1.222485 16 1 0 0.909263 -1.574746 1.337591 17 1 0 0.418909 -2.486538 -0.081321 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7984369 1.6951483 1.3412980 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 287.6557715273 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.99D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999341 0.006548 0.027760 0.022464 Ang= 4.16 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999779 -0.004500 -0.003568 -0.020222 Ang= -2.41 deg. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.815843450 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006635284 0.001374925 0.001919673 2 6 0.006800932 -0.002766799 -0.000281037 3 6 -0.000214372 0.003477624 -0.002975740 4 6 -0.002623404 -0.003002675 0.003779542 5 1 -0.001468087 0.002147250 -0.003336736 6 1 -0.000811257 -0.000090445 0.001006568 7 1 -0.001682089 0.001692622 -0.000026647 8 1 0.000043355 -0.002631219 0.000357087 9 1 -0.000728372 -0.000071165 -0.000044679 10 6 0.001104571 -0.006808255 0.001606656 11 6 0.004220888 -0.001247882 -0.002468523 12 8 -0.008056898 0.005965430 -0.003136091 13 1 -0.001352617 0.000939019 0.003784749 14 1 -0.000784124 -0.001602979 0.001143321 15 1 -0.001732656 0.000165924 -0.000529021 16 1 -0.000713821 0.000224214 -0.000323278 17 1 0.001362668 0.002234411 -0.000475845 ------------------------------------------------------------------- Cartesian Forces: Max 0.008056898 RMS 0.002822058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010418041 RMS 0.002746808 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -1.21D-02 DEPred=-1.53D-02 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 7.1352D-01 1.8320D+00 Trust test= 7.89D-01 RLast= 6.11D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00240 0.00368 0.01090 0.01489 Eigenvalues --- 0.02050 0.02557 0.03281 0.03294 0.03298 Eigenvalues --- 0.03538 0.05008 0.05193 0.05676 0.10163 Eigenvalues --- 0.10289 0.13417 0.14083 0.15783 0.15870 Eigenvalues --- 0.16001 0.16016 0.16197 0.17549 0.21490 Eigenvalues --- 0.21992 0.22037 0.23079 0.28319 0.28540 Eigenvalues --- 0.29036 0.34569 0.34797 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34848 0.37195 Eigenvalues --- 0.38711 0.54123 0.63457 0.65123 1.03376 RFO step: Lambda=-3.36915471D-03 EMin= 2.36275974D-03 Quartic linear search produced a step of -0.08699. Iteration 1 RMS(Cart)= 0.07926453 RMS(Int)= 0.00241759 Iteration 2 RMS(Cart)= 0.00661991 RMS(Int)= 0.00009952 Iteration 3 RMS(Cart)= 0.00002537 RMS(Int)= 0.00009840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92608 -0.00159 -0.00283 -0.01302 -0.01586 2.91023 R2 2.86826 -0.00361 -0.00237 -0.01162 -0.01398 2.85428 R3 2.07678 0.00031 -0.00035 0.00123 0.00087 2.07766 R4 2.08465 -0.00191 -0.00078 -0.00301 -0.00379 2.08086 R5 2.87671 -0.00539 -0.00309 -0.01199 -0.01508 2.86163 R6 2.08377 -0.00172 -0.00073 -0.00260 -0.00334 2.08043 R7 2.07808 0.00028 -0.00043 0.00139 0.00096 2.07904 R8 2.52792 -0.00506 -0.00133 -0.00590 -0.00724 2.52069 R9 2.06391 -0.00017 0.00020 -0.00128 -0.00108 2.06282 R10 2.04225 0.00327 0.00165 -0.00268 -0.00103 2.04123 R11 2.05534 -0.00005 0.00005 0.00013 0.00019 2.05553 R12 2.52869 -0.00660 -0.00141 -0.00887 -0.01028 2.51841 R13 2.05827 0.00035 0.00010 0.00052 0.00062 2.05889 R14 2.61901 -0.01042 -0.00061 -0.02030 -0.02092 2.59809 R15 2.04983 0.00136 0.00055 -0.00312 -0.00257 2.04726 R16 1.82387 0.00113 0.00086 0.00299 0.00385 1.82772 A1 2.06842 0.00556 -0.01260 0.00021 -0.01254 2.05588 A2 1.89204 -0.00197 0.00700 0.00535 0.01230 1.90434 A3 1.86561 -0.00075 0.00190 -0.00739 -0.00545 1.86016 A4 1.87642 0.00091 0.00271 0.02211 0.02461 1.90102 A5 1.90300 -0.00414 0.00238 -0.00947 -0.00707 1.89593 A6 1.84665 -0.00016 -0.00051 -0.01281 -0.01304 1.83361 A7 2.07817 0.00416 -0.01308 -0.00056 -0.01375 2.06441 A8 1.87365 -0.00050 0.00159 -0.00708 -0.00543 1.86822 A9 1.90672 -0.00185 0.00714 0.00193 0.00906 1.91578 A10 1.87576 -0.00340 0.00288 -0.00669 -0.00378 1.87198 A11 1.87347 0.00137 0.00272 0.02316 0.02567 1.89914 A12 1.84258 -0.00027 -0.00034 -0.01307 -0.01316 1.82942 A13 2.24325 -0.00040 -0.00638 -0.00398 -0.01020 2.23305 A14 1.98778 -0.00083 0.00187 0.00005 0.00209 1.98986 A15 2.05194 0.00120 0.00370 0.00383 0.00770 2.05964 A16 2.14500 -0.00065 -0.00006 -0.00606 -0.00614 2.13886 A17 2.11542 -0.00091 -0.00102 0.00092 -0.00013 2.11529 A18 2.02103 0.00168 0.00118 0.00644 0.00759 2.02862 A19 2.21200 0.00088 -0.00555 -0.00662 -0.01197 2.20003 A20 2.03435 -0.00191 0.00146 -0.00196 -0.00030 2.03405 A21 2.03636 0.00099 0.00314 0.00874 0.01209 2.04845 A22 2.13378 -0.00452 -0.00128 -0.01262 -0.01386 2.11992 A23 2.13466 0.00269 0.00251 0.00150 0.00404 2.13870 A24 2.01368 0.00190 -0.00122 0.01179 0.01061 2.02428 A25 1.92730 -0.00723 -0.00438 -0.02308 -0.02746 1.89984 D1 0.85564 0.00608 0.00533 0.16625 0.17173 1.02736 D2 2.98931 0.00405 0.00162 0.15076 0.15249 -3.14139 D3 -1.30392 0.00255 0.00605 0.13273 0.13873 -1.16519 D4 -1.28755 0.00240 0.00559 0.13140 0.13694 -1.15061 D5 0.84612 0.00037 0.00188 0.11590 0.11770 0.96382 D6 2.83609 -0.00113 0.00631 0.09788 0.10394 2.94002 D7 3.01218 0.00389 0.00146 0.14733 0.14892 -3.12208 D8 -1.13733 0.00186 -0.00225 0.13183 0.12969 -1.00765 D9 0.85263 0.00036 0.00218 0.11381 0.11592 0.96855 D10 0.25647 0.00019 0.01238 -0.12302 -0.11059 0.14588 D11 -2.91963 -0.00098 0.00113 -0.11721 -0.11606 -3.03569 D12 2.40744 0.00238 0.01471 -0.09669 -0.08194 2.32549 D13 -0.76866 0.00120 0.00346 -0.09087 -0.08742 -0.85608 D14 -1.88143 0.00059 0.01688 -0.10492 -0.08807 -1.96950 D15 1.22565 -0.00059 0.00562 -0.09910 -0.09355 1.13211 D16 0.22930 0.00027 0.01277 -0.12262 -0.10977 0.11953 D17 -2.93587 -0.00107 0.00190 -0.12771 -0.12578 -3.06166 D18 -1.90332 0.00085 0.01727 -0.10692 -0.08966 -1.99298 D19 1.21470 -0.00049 0.00640 -0.11201 -0.10567 1.10902 D20 2.40503 0.00213 0.01482 -0.09973 -0.08490 2.32013 D21 -0.76014 0.00079 0.00395 -0.10483 -0.10091 -0.86105 D22 -0.10003 0.00134 0.00248 0.01826 0.02077 -0.07926 D23 3.10756 -0.00093 -0.00651 -0.00668 -0.01316 3.09440 D24 3.06589 0.00274 0.01388 0.02357 0.03741 3.10330 D25 -0.00971 0.00047 0.00488 -0.00137 0.00348 -0.00623 D26 3.10636 -0.00116 -0.00578 -0.01589 -0.02160 3.08476 D27 -0.08721 0.00031 0.00304 0.00076 0.00378 -0.08343 D28 -0.00069 0.00007 0.00564 -0.02153 -0.01587 -0.01656 D29 3.08892 0.00154 0.01446 -0.00488 0.00951 3.09843 D30 3.07090 0.00054 0.00695 -0.02724 -0.02020 3.05071 D31 -0.02207 -0.00087 -0.00120 -0.04259 -0.04387 -0.06594 Item Value Threshold Converged? Maximum Force 0.010418 0.000450 NO RMS Force 0.002747 0.000300 NO Maximum Displacement 0.255803 0.001800 NO RMS Displacement 0.079729 0.001200 NO Predicted change in Energy=-2.414501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200935 -0.102324 -0.005261 2 6 0 0.159932 -0.081499 1.534078 3 6 0 1.395168 0.380098 2.278555 4 6 0 2.511720 0.903370 1.769867 5 1 0 2.679977 0.992075 0.706576 6 1 0 3.320890 1.239581 2.414368 7 1 0 1.318151 0.292835 3.363932 8 1 0 -0.665655 0.585814 1.825834 9 1 0 -0.132384 -1.072550 1.911924 10 6 0 1.256629 -0.953625 -0.670217 11 6 0 2.066770 -1.817685 -0.059375 12 8 0 2.952273 -2.595022 -0.767788 13 1 0 3.501726 -3.089971 -0.144425 14 1 0 2.088116 -1.935202 1.017384 15 1 0 1.333940 -0.874914 -1.754133 16 1 0 0.288124 0.928693 -0.376998 17 1 0 -0.790164 -0.444764 -0.341370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540026 0.000000 3 C 2.621972 1.514307 0.000000 4 C 3.082568 2.560561 1.333891 0.000000 5 H 2.801798 2.861460 2.120464 1.080170 0.000000 6 H 4.170064 3.537205 2.113187 1.087739 1.840811 7 H 3.571524 2.197717 1.091599 2.082883 3.066765 8 H 2.139491 1.100918 2.119968 3.193695 3.551202 9 H 2.174405 1.100181 2.139631 3.303896 3.691195 10 C 1.510420 2.611947 3.239331 3.313260 2.776189 11 C 2.535099 3.031413 3.278295 3.308813 2.976148 12 O 3.790098 4.406081 4.533886 4.344252 3.887822 13 H 4.454281 4.799569 4.727557 4.537774 4.250009 14 H 2.822534 2.724167 2.726049 2.967012 3.002641 15 H 2.222419 3.580522 4.223905 4.119227 3.369355 16 H 1.099449 2.165441 2.928902 3.090963 2.626616 17 H 1.101141 2.133530 3.509997 4.144541 3.899305 6 7 8 9 10 6 H 0.000000 7 H 2.410179 0.000000 8 H 4.082441 2.527264 0.000000 9 H 4.186109 2.465087 1.744122 0.000000 10 C 4.311148 4.222772 3.506468 2.934442 0.000000 11 C 4.127845 4.090691 4.098410 3.045902 1.332687 12 O 4.996617 5.299168 5.471196 4.360491 2.361972 13 H 5.032410 5.340407 5.895793 4.637382 3.143388 14 H 3.681107 3.326152 3.819996 2.544601 2.121995 15 H 5.078923 5.249616 4.352961 3.953370 1.089516 16 H 4.133527 3.931899 2.424815 3.069359 2.137077 17 H 5.227990 4.326466 2.402991 2.429840 2.134582 11 12 13 14 15 11 C 0.000000 12 O 1.374852 0.000000 13 H 1.919647 0.967189 0.000000 14 H 1.083363 2.090207 2.163696 0.000000 15 H 2.073176 2.559423 3.492410 3.061747 0.000000 16 H 3.287409 4.434746 5.150824 3.658712 2.498646 17 H 3.182216 4.337196 5.045416 3.514557 2.587034 16 17 16 H 0.000000 17 H 1.746528 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457745 -1.426911 0.353465 2 6 0 1.462054 -0.749665 -0.597525 3 6 0 1.814692 0.702541 -0.352841 4 6 0 1.457594 1.470955 0.677347 5 1 0 0.785327 1.130055 1.451047 6 1 0 1.811249 2.495856 0.765002 7 1 0 2.469688 1.134533 -1.111756 8 1 0 2.397985 -1.326755 -0.542558 9 1 0 1.122958 -0.861947 -1.638104 10 6 0 -0.922635 -0.824108 0.465481 11 6 0 -1.416498 0.151725 -0.296034 12 8 0 -2.713353 0.585760 -0.154613 13 1 0 -2.853144 1.347032 -0.734593 14 1 0 -0.822559 0.665992 -1.041984 15 1 0 -1.582693 -1.255408 1.217378 16 1 0 0.900737 -1.492359 1.357587 17 1 0 0.359558 -2.470307 0.015535 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9062917 1.6664002 1.3471300 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 288.6193579351 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.81D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999831 0.000381 -0.005580 0.017503 Ang= 2.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.818633122 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001906951 -0.000416263 0.001165915 2 6 0.002675757 0.000900550 -0.000656572 3 6 -0.002032440 0.001574414 0.000310601 4 6 0.000224458 -0.000204434 0.003525044 5 1 -0.000261184 0.001120344 -0.003803142 6 1 -0.000534695 -0.000290565 0.000366548 7 1 -0.000731272 0.000571330 0.000301277 8 1 -0.000423246 -0.001022371 0.000957641 9 1 0.000822252 -0.000602090 -0.000332171 10 6 -0.002322492 -0.001001198 -0.000415313 11 6 0.000855883 -0.000042766 -0.002780933 12 8 0.000258905 -0.000797753 -0.000168436 13 1 -0.000189064 0.000426422 -0.000006529 14 1 -0.000260630 -0.001338929 0.002216851 15 1 -0.000851999 -0.000378660 -0.000098787 16 1 0.000741083 0.000540190 0.000524804 17 1 0.000121733 0.000961779 -0.001106798 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803142 RMS 0.001254412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005379516 RMS 0.001521456 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.79D-03 DEPred=-2.41D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-01 DXNew= 1.2000D+00 1.6412D+00 Trust test= 1.16D+00 RLast= 5.47D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00241 0.00367 0.01093 0.01500 Eigenvalues --- 0.02049 0.02538 0.03281 0.03293 0.03324 Eigenvalues --- 0.03616 0.04734 0.05180 0.05323 0.10071 Eigenvalues --- 0.10210 0.13349 0.13612 0.15838 0.15877 Eigenvalues --- 0.15978 0.16013 0.16080 0.17458 0.21828 Eigenvalues --- 0.21988 0.22163 0.23070 0.26742 0.28526 Eigenvalues --- 0.28764 0.34636 0.34778 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34877 0.36316 Eigenvalues --- 0.39377 0.55214 0.64896 0.66544 1.00558 RFO step: Lambda=-1.26812984D-03 EMin= 2.07740816D-03 Quartic linear search produced a step of 0.76726. Iteration 1 RMS(Cart)= 0.10095993 RMS(Int)= 0.00539181 Iteration 2 RMS(Cart)= 0.01455458 RMS(Int)= 0.00007534 Iteration 3 RMS(Cart)= 0.00008193 RMS(Int)= 0.00005975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91023 0.00070 -0.01217 -0.00066 -0.01282 2.89740 R2 2.85428 0.00056 -0.01073 0.00523 -0.00550 2.84878 R3 2.07766 0.00039 0.00067 0.00178 0.00245 2.08011 R4 2.08086 -0.00007 -0.00291 0.00319 0.00028 2.08113 R5 2.86163 -0.00153 -0.01157 -0.00126 -0.01283 2.84879 R6 2.08043 -0.00005 -0.00256 0.00301 0.00045 2.08089 R7 2.07904 0.00021 0.00074 0.00112 0.00186 2.08090 R8 2.52069 -0.00027 -0.00555 0.00419 -0.00136 2.51932 R9 2.06282 0.00031 -0.00083 0.00139 0.00056 2.06338 R10 2.04123 0.00380 -0.00079 0.00818 0.00739 2.04862 R11 2.05553 -0.00027 0.00014 -0.00120 -0.00105 2.05448 R12 2.51841 0.00120 -0.00789 0.00820 0.00032 2.51873 R13 2.05889 0.00001 0.00047 -0.00064 -0.00016 2.05872 R14 2.59809 0.00035 -0.01605 0.01045 -0.00560 2.59249 R15 2.04726 0.00234 -0.00197 0.00551 0.00354 2.05080 R16 1.82772 -0.00033 0.00295 -0.00806 -0.00511 1.82262 A1 2.05588 0.00538 -0.00962 -0.00111 -0.01083 2.04505 A2 1.90434 -0.00268 0.00944 -0.01160 -0.00215 1.90219 A3 1.86016 -0.00015 -0.00418 0.01201 0.00767 1.86783 A4 1.90102 0.00012 0.01888 -0.00234 0.01656 1.91758 A5 1.89593 -0.00366 -0.00542 -0.00109 -0.00662 1.88931 A6 1.83361 0.00049 -0.01000 0.00538 -0.00454 1.82908 A7 2.06441 0.00412 -0.01055 -0.00546 -0.01607 2.04834 A8 1.86822 0.00013 -0.00417 0.01502 0.01076 1.87898 A9 1.91578 -0.00212 0.00695 -0.00885 -0.00187 1.91391 A10 1.87198 -0.00306 -0.00290 0.00271 -0.00027 1.87172 A11 1.89914 0.00017 0.01970 -0.00738 0.01231 1.91145 A12 1.82942 0.00035 -0.01010 0.00634 -0.00373 1.82569 A13 2.23305 0.00038 -0.00782 -0.00283 -0.01069 2.22236 A14 1.98986 -0.00062 0.00160 0.00090 0.00247 1.99233 A15 2.05964 0.00022 0.00591 0.00249 0.00836 2.06800 A16 2.13886 -0.00014 -0.00471 -0.00102 -0.00591 2.13295 A17 2.11529 -0.00059 -0.00010 0.00018 -0.00009 2.11520 A18 2.02862 0.00076 0.00582 0.00074 0.00638 2.03500 A19 2.20003 0.00281 -0.00918 0.00724 -0.00195 2.19808 A20 2.03405 -0.00178 -0.00023 -0.00256 -0.00279 2.03126 A21 2.04845 -0.00105 0.00928 -0.00456 0.00471 2.05317 A22 2.11992 -0.00001 -0.01064 0.01240 0.00163 2.12155 A23 2.13870 0.00057 0.00310 -0.00253 0.00045 2.13915 A24 2.02428 -0.00055 0.00814 -0.00980 -0.00180 2.02248 A25 1.89984 -0.00049 -0.02107 0.01417 -0.00690 1.89294 D1 1.02736 0.00375 0.13176 0.08341 0.21516 1.24253 D2 -3.14139 0.00261 0.11700 0.09549 0.21250 -2.92889 D3 -1.16519 0.00205 0.10644 0.10643 0.21285 -0.95234 D4 -1.15061 0.00170 0.10507 0.09775 0.20281 -0.94780 D5 0.96382 0.00057 0.09031 0.10984 0.20015 1.16397 D6 2.94002 0.00001 0.07975 0.12078 0.20049 3.14052 D7 -3.12208 0.00247 0.11426 0.09095 0.20523 -2.91685 D8 -1.00765 0.00133 0.09950 0.10303 0.20257 -0.80508 D9 0.96855 0.00077 0.08894 0.11397 0.20292 1.17147 D10 0.14588 0.00068 -0.08485 -0.07344 -0.15824 -0.01236 D11 -3.03569 -0.00007 -0.08905 -0.06989 -0.15888 3.08861 D12 2.32549 0.00133 -0.06287 -0.09235 -0.15521 2.17029 D13 -0.85608 0.00058 -0.06707 -0.08880 -0.15584 -1.01192 D14 -1.96950 0.00005 -0.06758 -0.08780 -0.15547 -2.12497 D15 1.13211 -0.00070 -0.07178 -0.08425 -0.15610 0.97601 D16 0.11953 0.00066 -0.08423 -0.04420 -0.12839 -0.00886 D17 -3.06166 0.00003 -0.09651 -0.02708 -0.12354 3.09799 D18 -1.99298 0.00016 -0.06880 -0.06259 -0.13143 -2.12441 D19 1.10902 -0.00047 -0.08108 -0.04547 -0.12658 0.98244 D20 2.32013 0.00120 -0.06514 -0.06776 -0.13291 2.18722 D21 -0.86105 0.00058 -0.07742 -0.05063 -0.12807 -0.98911 D22 -0.07926 0.00060 0.01594 0.00918 0.02511 -0.05415 D23 3.09440 -0.00030 -0.01010 0.01302 0.00292 3.09732 D24 3.10330 0.00126 0.02870 -0.00850 0.02021 3.12351 D25 -0.00623 0.00037 0.00267 -0.00466 -0.00198 -0.00821 D26 3.08476 -0.00043 -0.01658 0.00338 -0.01320 3.07155 D27 -0.08343 0.00024 0.00290 0.00642 0.00931 -0.07413 D28 -0.01656 0.00033 -0.01218 -0.00024 -0.01241 -0.02897 D29 3.09843 0.00101 0.00730 0.00280 0.01010 3.10853 D30 3.05071 0.00016 -0.01550 -0.02990 -0.04539 3.00532 D31 -0.06594 -0.00049 -0.03366 -0.03283 -0.06650 -0.13245 Item Value Threshold Converged? Maximum Force 0.005380 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.309636 0.001800 NO RMS Displacement 0.108288 0.001200 NO Predicted change in Energy=-1.746451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263050 -0.066872 0.002394 2 6 0 0.197667 -0.130961 1.532898 3 6 0 1.369547 0.426065 2.300378 4 6 0 2.479461 0.968938 1.799661 5 1 0 2.668263 1.018366 0.733292 6 1 0 3.248701 1.378481 2.449667 7 1 0 1.249557 0.392973 3.385155 8 1 0 -0.696549 0.426435 1.852647 9 1 0 0.007765 -1.167472 1.852496 10 6 0 1.238060 -0.989085 -0.684240 11 6 0 2.060000 -1.847813 -0.081325 12 8 0 2.855361 -2.704771 -0.799029 13 1 0 3.455990 -3.147793 -0.188118 14 1 0 2.147052 -1.913012 0.998449 15 1 0 1.237733 -0.969774 -1.773498 16 1 0 0.451977 0.973128 -0.304770 17 1 0 -0.747487 -0.291923 -0.373107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533240 0.000000 3 C 2.597702 1.507517 0.000000 4 C 3.035713 2.547062 1.333169 0.000000 5 H 2.738066 2.839748 2.119727 1.084081 0.000000 6 H 4.122172 3.525293 2.112015 1.087182 1.847304 7 H 3.553552 2.193590 1.091894 2.087629 3.071843 8 H 2.141873 1.101159 2.114051 3.222446 3.595177 9 H 2.167803 1.101164 2.143457 3.267464 3.620601 10 C 1.507510 2.595091 3.305735 3.397748 2.843367 11 C 2.531361 3.003595 3.364485 3.412937 3.041146 12 O 3.784292 4.373297 4.649313 4.515598 4.030480 13 H 4.441085 4.762336 4.828905 4.674649 4.338940 14 H 2.819542 2.694707 2.787618 3.009663 2.989138 15 H 2.217889 3.566175 4.308389 4.250642 3.504728 16 H 1.100747 2.158867 2.815672 2.922215 2.447763 17 H 1.101287 2.133561 3.484948 4.089485 3.822084 6 7 8 9 10 6 H 0.000000 7 H 2.417218 0.000000 8 H 4.102173 2.477303 0.000000 9 H 4.164392 2.515170 1.742583 0.000000 10 C 4.412416 4.297696 3.490301 2.824974 0.000000 11 C 4.269415 4.206474 4.063374 2.900723 1.332856 12 O 5.232752 5.448121 5.426961 4.183620 2.360597 13 H 5.242904 5.493055 5.846658 4.469455 3.134544 14 H 3.762126 3.437940 3.780044 2.421110 2.123993 15 H 5.233872 5.335628 4.340481 3.834024 1.089430 16 H 3.946251 3.819458 2.504482 3.071366 2.147605 17 H 5.169896 4.310662 2.339362 2.508048 2.127260 11 12 13 14 15 11 C 0.000000 12 O 1.371888 0.000000 13 H 1.910534 0.964487 0.000000 14 H 1.085237 2.087944 2.155445 0.000000 15 H 2.076181 2.564474 3.489679 3.065983 0.000000 16 H 3.254747 4.421255 5.100951 3.591861 2.559189 17 H 3.223029 4.357036 5.085217 3.589910 2.522236 16 17 16 H 0.000000 17 H 1.744631 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418571 -1.378533 0.384404 2 6 0 1.370353 -0.766123 -0.649952 3 6 0 1.895257 0.619744 -0.373450 4 6 0 1.619524 1.394226 0.676068 5 1 0 0.915930 1.096255 1.445093 6 1 0 2.088434 2.367712 0.796121 7 1 0 2.601092 0.987521 -1.120960 8 1 0 2.241718 -1.433541 -0.738416 9 1 0 0.900360 -0.789681 -1.645498 10 6 0 -0.969402 -0.796793 0.472146 11 6 0 -1.442483 0.212071 -0.259216 12 8 0 -2.749245 0.618275 -0.162014 13 1 0 -2.855900 1.428888 -0.673645 14 1 0 -0.825855 0.763969 -0.961298 15 1 0 -1.651026 -1.274585 1.174970 16 1 0 0.899265 -1.350425 1.374246 17 1 0 0.329025 -2.449860 0.145503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0542151 1.5965288 1.3249346 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 288.2618310485 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.70D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.000579 -0.007630 0.018587 Ang= -2.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.820244943 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001359447 -0.000709757 -0.000687576 2 6 -0.001203588 0.001449164 0.000429613 3 6 -0.000519799 0.000266755 0.002009381 4 6 0.000502899 0.000737038 0.001493641 5 1 0.000279714 0.000346771 -0.001308125 6 1 0.000012851 -0.000286254 -0.000024767 7 1 0.000253725 0.000185091 0.000082992 8 1 0.000179730 -0.000381063 0.000495327 9 1 0.000697450 0.000007175 -0.000092817 10 6 -0.001228914 0.000185275 -0.000903681 11 6 -0.000940872 0.000988939 -0.001226089 12 8 0.000338349 -0.000391131 -0.002046821 13 1 0.001822053 -0.001495441 0.001057594 14 1 -0.000090387 -0.000475438 0.001473031 15 1 -0.000043865 -0.000414637 -0.000063652 16 1 0.000637539 -0.000103804 0.000159484 17 1 0.000662561 0.000091318 -0.000847536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046821 RMS 0.000863525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003580856 RMS 0.001120575 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.61D-03 DEPred=-1.75D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-01 DXNew= 2.0182D+00 2.3976D+00 Trust test= 9.23D-01 RLast= 7.99D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00264 0.00371 0.01095 0.01505 Eigenvalues --- 0.02068 0.02542 0.03284 0.03300 0.03378 Eigenvalues --- 0.03678 0.04850 0.05195 0.05384 0.09987 Eigenvalues --- 0.10067 0.13258 0.13572 0.15836 0.15877 Eigenvalues --- 0.15996 0.16012 0.16102 0.17461 0.21788 Eigenvalues --- 0.21966 0.22115 0.22896 0.26881 0.28565 Eigenvalues --- 0.28755 0.34460 0.34756 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34819 0.34887 0.35436 Eigenvalues --- 0.39252 0.55722 0.64917 0.66418 0.96262 RFO step: Lambda=-2.44626186D-04 EMin= 2.30699766D-03 Quartic linear search produced a step of 0.19166. Iteration 1 RMS(Cart)= 0.03455991 RMS(Int)= 0.00051499 Iteration 2 RMS(Cart)= 0.00099955 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89740 0.00297 -0.00246 0.00870 0.00625 2.90365 R2 2.84878 0.00166 -0.00105 0.00298 0.00192 2.85070 R3 2.08011 -0.00003 0.00047 -0.00003 0.00045 2.08056 R4 2.08113 -0.00034 0.00005 -0.00149 -0.00143 2.07970 R5 2.84879 0.00202 -0.00246 0.00588 0.00342 2.85222 R6 2.08089 -0.00020 0.00009 -0.00095 -0.00086 2.08003 R7 2.08090 -0.00015 0.00036 -0.00030 0.00005 2.08095 R8 2.51932 0.00093 -0.00026 0.00158 0.00132 2.52064 R9 2.06338 0.00005 0.00011 -0.00008 0.00002 2.06341 R10 2.04862 0.00135 0.00142 0.00202 0.00344 2.05205 R11 2.05448 -0.00011 -0.00020 -0.00022 -0.00042 2.05405 R12 2.51873 0.00124 0.00006 0.00117 0.00123 2.51996 R13 2.05872 0.00006 -0.00003 0.00029 0.00026 2.05898 R14 2.59249 0.00295 -0.00107 0.00457 0.00350 2.59599 R15 2.05080 0.00149 0.00068 0.00305 0.00373 2.05453 R16 1.82262 0.00249 -0.00098 0.00597 0.00499 1.82760 A1 2.04505 0.00358 -0.00208 0.00697 0.00489 2.04994 A2 1.90219 -0.00144 -0.00041 -0.00290 -0.00330 1.89890 A3 1.86783 0.00011 0.00147 0.00698 0.00845 1.87628 A4 1.91758 -0.00080 0.00317 -0.00785 -0.00468 1.91290 A5 1.88931 -0.00219 -0.00127 -0.00565 -0.00695 1.88236 A6 1.82908 0.00047 -0.00087 0.00248 0.00160 1.83068 A7 2.04834 0.00328 -0.00308 0.00648 0.00338 2.05172 A8 1.87898 -0.00012 0.00206 0.00495 0.00700 1.88598 A9 1.91391 -0.00131 -0.00036 -0.00461 -0.00496 1.90894 A10 1.87172 -0.00169 -0.00005 0.00000 -0.00008 1.87164 A11 1.91145 -0.00086 0.00236 -0.00901 -0.00666 1.90479 A12 1.82569 0.00042 -0.00071 0.00231 0.00161 1.82730 A13 2.22236 0.00097 -0.00205 0.00259 0.00053 2.22289 A14 1.99233 -0.00015 0.00047 0.00072 0.00119 1.99352 A15 2.06800 -0.00083 0.00160 -0.00314 -0.00154 2.06645 A16 2.13295 0.00026 -0.00113 0.00112 -0.00002 2.13292 A17 2.11520 -0.00017 -0.00002 -0.00033 -0.00036 2.11484 A18 2.03500 -0.00009 0.00122 -0.00081 0.00040 2.03540 A19 2.19808 0.00216 -0.00037 0.00600 0.00562 2.20370 A20 2.03126 -0.00080 -0.00053 -0.00166 -0.00220 2.02906 A21 2.05317 -0.00136 0.00090 -0.00408 -0.00319 2.04998 A22 2.12155 0.00020 0.00031 -0.00068 -0.00039 2.12115 A23 2.13915 0.00004 0.00009 0.00057 0.00064 2.13979 A24 2.02248 -0.00024 -0.00034 0.00012 -0.00024 2.02224 A25 1.89294 0.00125 -0.00132 0.00391 0.00259 1.89553 D1 1.24253 0.00091 0.04124 0.00535 0.04658 1.28911 D2 -2.92889 0.00083 0.04073 0.01371 0.05444 -2.87445 D3 -0.95234 0.00061 0.04079 0.01672 0.05750 -0.89484 D4 -0.94780 0.00045 0.03887 0.01318 0.05205 -0.89575 D5 1.16397 0.00036 0.03836 0.02154 0.05990 1.22387 D6 3.14052 0.00014 0.03843 0.02455 0.06297 -3.07970 D7 -2.91685 0.00055 0.03933 0.00818 0.04752 -2.86933 D8 -0.80508 0.00046 0.03882 0.01654 0.05538 -0.74970 D9 1.17147 0.00024 0.03889 0.01955 0.05844 1.22991 D10 -0.01236 0.00040 -0.03033 -0.03327 -0.06360 -0.07596 D11 3.08861 0.00029 -0.03045 -0.02555 -0.05600 3.03262 D12 2.17029 0.00058 -0.02975 -0.03860 -0.06836 2.10193 D13 -1.01192 0.00046 -0.02987 -0.03089 -0.06076 -1.07268 D14 -2.12497 -0.00047 -0.02980 -0.04281 -0.07260 -2.19757 D15 0.97601 -0.00059 -0.02992 -0.03510 -0.06500 0.91101 D16 -0.00886 0.00045 -0.02461 -0.00511 -0.02971 -0.03857 D17 3.09799 0.00036 -0.02368 0.00096 -0.02271 3.07528 D18 -2.12441 -0.00027 -0.02519 -0.01600 -0.04119 -2.16560 D19 0.98244 -0.00036 -0.02426 -0.00993 -0.03419 0.94825 D20 2.18722 0.00053 -0.02547 -0.01431 -0.03979 2.14743 D21 -0.98911 0.00044 -0.02455 -0.00824 -0.03279 -1.02190 D22 -0.05415 0.00016 0.00481 0.00682 0.01163 -0.04252 D23 3.09732 0.00019 0.00056 0.00958 0.01014 3.10746 D24 3.12351 0.00024 0.00387 0.00044 0.00432 3.12783 D25 -0.00821 0.00027 -0.00038 0.00321 0.00283 -0.00537 D26 3.07155 0.00021 -0.00253 0.00932 0.00679 3.07834 D27 -0.07413 0.00029 0.00178 0.01244 0.01422 -0.05991 D28 -0.02897 0.00032 -0.00238 0.00147 -0.00091 -0.02988 D29 3.10853 0.00040 0.00194 0.00458 0.00652 3.11505 D30 3.00532 0.00004 -0.00870 0.01735 0.00864 3.01396 D31 -0.13245 -0.00003 -0.01275 0.01443 0.00168 -0.13076 Item Value Threshold Converged? Maximum Force 0.003581 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.107182 0.001800 NO RMS Displacement 0.034984 0.001200 NO Predicted change in Energy=-1.822223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272070 -0.064567 0.001228 2 6 0 0.198764 -0.128938 1.534673 3 6 0 1.355836 0.447435 2.313807 4 6 0 2.475724 0.981283 1.823853 5 1 0 2.681744 1.017253 0.758284 6 1 0 3.234898 1.397553 2.481007 7 1 0 1.218347 0.432339 3.396919 8 1 0 -0.708732 0.404918 1.855601 9 1 0 0.035478 -1.171564 1.849147 10 6 0 1.220408 -1.012403 -0.690088 11 6 0 2.068192 -1.852891 -0.095886 12 8 0 2.838838 -2.728478 -0.821565 13 1 0 3.461563 -3.161693 -0.221673 14 1 0 2.192850 -1.893504 0.983391 15 1 0 1.181015 -1.024852 -1.778870 16 1 0 0.498807 0.969845 -0.300012 17 1 0 -0.739653 -0.256826 -0.386866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536545 0.000000 3 C 2.604749 1.509328 0.000000 4 C 3.044972 2.549659 1.333865 0.000000 5 H 2.747726 2.842837 2.121881 1.085899 0.000000 6 H 4.131035 3.527582 2.112239 1.086958 1.848887 7 H 3.559926 2.196029 1.091908 2.087312 3.073443 8 H 2.149671 1.100703 2.115231 3.236350 3.615852 9 H 2.167077 1.101193 2.140190 3.254257 3.603280 10 C 1.508528 2.602658 3.342582 3.445359 2.890119 11 C 2.536452 3.020844 3.406696 3.447321 3.056760 12 O 3.789685 4.390838 4.702796 4.570822 4.068305 13 H 4.451375 4.788341 4.887591 4.724436 4.362570 14 H 2.828260 2.719188 2.819681 3.008454 2.960101 15 H 2.217449 3.570301 4.352954 4.322090 3.586019 16 H 1.100983 2.159495 2.799904 2.901574 2.426407 17 H 1.100529 2.142264 3.490085 4.093756 3.826304 6 7 8 9 10 6 H 0.000000 7 H 2.415991 0.000000 8 H 4.114447 2.467802 0.000000 9 H 4.151615 2.523348 1.743326 0.000000 10 C 4.463396 4.334849 3.494411 2.806618 0.000000 11 C 4.308941 4.259602 4.076434 2.894700 1.333504 12 O 5.299810 5.514741 5.437890 4.173190 2.362524 13 H 5.304958 5.571650 5.867464 4.470678 3.140324 14 H 3.762948 3.490605 3.802982 2.434130 2.126621 15 H 5.313477 5.377137 4.338752 3.807399 1.089566 16 H 3.924691 3.804465 2.534554 3.069070 2.145267 17 H 5.172884 4.315756 2.338273 2.537189 2.122423 11 12 13 14 15 11 C 0.000000 12 O 1.373739 0.000000 13 H 1.915794 0.967126 0.000000 14 H 1.087211 2.091016 2.161044 0.000000 15 H 2.074889 2.562646 3.491683 3.067320 0.000000 16 H 3.236120 4.407421 5.084650 3.565904 2.575120 17 H 3.242852 4.370770 5.110358 3.627106 2.493292 16 17 16 H 0.000000 17 H 1.745294 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403483 -1.371533 0.391096 2 6 0 1.364322 -0.775677 -0.649440 3 6 0 1.930416 0.595767 -0.372400 4 6 0 1.662467 1.387181 0.667342 5 1 0 0.942770 1.113169 1.432933 6 1 0 2.154564 2.349377 0.783527 7 1 0 2.655892 0.938868 -1.112824 8 1 0 2.216187 -1.463782 -0.760720 9 1 0 0.877034 -0.772345 -1.636944 10 6 0 -0.991118 -0.800265 0.457414 11 6 0 -1.454573 0.232912 -0.246852 12 8 0 -2.767628 0.628009 -0.163525 13 1 0 -2.872845 1.454702 -0.654280 14 1 0 -0.827073 0.811236 -0.920509 15 1 0 -1.687450 -1.304993 1.126386 16 1 0 0.874709 -1.311796 1.384344 17 1 0 0.317242 -2.448824 0.183324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0804179 1.5688801 1.3046892 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 287.4222428272 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.72D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 0.000506 -0.000477 0.004627 Ang= 0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.820447158 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198485 -0.000002785 -0.000107762 2 6 -0.000228600 0.000350355 -0.000012944 3 6 -0.000085741 0.000178876 0.000539864 4 6 -0.000170398 0.000312344 0.000418493 5 1 0.000137329 0.000115568 -0.000253814 6 1 0.000082659 -0.000100035 -0.000048414 7 1 0.000090554 -0.000058264 -0.000028888 8 1 0.000108678 -0.000132920 -0.000018115 9 1 0.000125061 0.000040890 0.000024601 10 6 -0.000261098 -0.000166266 -0.000171537 11 6 -0.000858030 0.000348487 -0.000135204 12 8 0.001112998 -0.000649936 -0.000246111 13 1 -0.000021077 -0.000079336 -0.000283899 14 1 -0.000075449 -0.000128459 0.000313081 15 1 0.000007565 -0.000152892 0.000001882 16 1 -0.000013360 0.000025885 0.000021519 17 1 0.000247393 0.000098490 -0.000012751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112998 RMS 0.000282183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001358036 RMS 0.000354963 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.02D-04 DEPred=-1.82D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 3.3941D+00 7.3810D-01 Trust test= 1.11D+00 RLast= 2.46D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00273 0.00372 0.01097 0.01502 Eigenvalues --- 0.02073 0.02547 0.03249 0.03289 0.03361 Eigenvalues --- 0.03643 0.04922 0.05185 0.05367 0.10052 Eigenvalues --- 0.10084 0.13267 0.13559 0.15842 0.15881 Eigenvalues --- 0.15990 0.16014 0.16090 0.17457 0.21742 Eigenvalues --- 0.21975 0.22067 0.22810 0.26864 0.28582 Eigenvalues --- 0.28739 0.33784 0.34742 0.34806 0.34810 Eigenvalues --- 0.34813 0.34813 0.34814 0.34845 0.35203 Eigenvalues --- 0.39395 0.53859 0.64929 0.65250 0.89046 RFO step: Lambda=-2.09457746D-05 EMin= 2.29628351D-03 Quartic linear search produced a step of 0.22857. Iteration 1 RMS(Cart)= 0.00791288 RMS(Int)= 0.00002923 Iteration 2 RMS(Cart)= 0.00007815 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90365 0.00059 0.00143 -0.00028 0.00114 2.90479 R2 2.85070 0.00070 0.00044 0.00087 0.00131 2.85201 R3 2.08056 0.00002 0.00010 0.00012 0.00022 2.08078 R4 2.07970 -0.00024 -0.00033 -0.00068 -0.00101 2.07869 R5 2.85222 0.00054 0.00078 0.00004 0.00082 2.85304 R6 2.08003 -0.00016 -0.00020 -0.00047 -0.00066 2.07936 R7 2.08095 -0.00005 0.00001 -0.00004 -0.00003 2.08092 R8 2.52064 0.00013 0.00030 -0.00007 0.00023 2.52088 R9 2.06341 -0.00004 0.00001 -0.00017 -0.00016 2.06324 R10 2.05205 0.00028 0.00079 0.00078 0.00156 2.05362 R11 2.05405 -0.00001 -0.00010 -0.00004 -0.00013 2.05392 R12 2.51996 0.00026 0.00028 0.00009 0.00037 2.52033 R13 2.05898 -0.00000 0.00006 -0.00001 0.00005 2.05903 R14 2.59599 0.00136 0.00080 0.00194 0.00274 2.59873 R15 2.05453 0.00031 0.00085 0.00076 0.00161 2.05614 R16 1.82760 -0.00016 0.00114 -0.00190 -0.00076 1.82684 A1 2.04994 0.00104 0.00112 -0.00048 0.00063 2.05057 A2 1.89890 -0.00046 -0.00075 0.00079 0.00004 1.89893 A3 1.87628 -0.00010 0.00193 -0.00112 0.00081 1.87709 A4 1.91290 -0.00008 -0.00107 0.00133 0.00026 1.91316 A5 1.88236 -0.00059 -0.00159 0.00070 -0.00089 1.88147 A6 1.83068 0.00010 0.00037 -0.00141 -0.00105 1.82964 A7 2.05172 0.00107 0.00077 -0.00022 0.00055 2.05227 A8 1.88598 -0.00014 0.00160 -0.00050 0.00110 1.88708 A9 1.90894 -0.00041 -0.00113 0.00076 -0.00038 1.90856 A10 1.87164 -0.00052 -0.00002 0.00109 0.00106 1.87270 A11 1.90479 -0.00022 -0.00152 -0.00052 -0.00204 1.90275 A12 1.82730 0.00013 0.00037 -0.00067 -0.00030 1.82700 A13 2.22289 0.00035 0.00012 -0.00103 -0.00091 2.22198 A14 1.99352 -0.00012 0.00027 0.00060 0.00086 1.99438 A15 2.06645 -0.00023 -0.00035 0.00053 0.00017 2.06663 A16 2.13292 0.00013 -0.00001 0.00022 0.00021 2.13313 A17 2.11484 0.00000 -0.00008 0.00063 0.00055 2.11538 A18 2.03540 -0.00013 0.00009 -0.00088 -0.00079 2.03461 A19 2.20370 0.00073 0.00128 -0.00001 0.00126 2.20495 A20 2.02906 -0.00024 -0.00050 0.00071 0.00020 2.02926 A21 2.04998 -0.00048 -0.00073 -0.00052 -0.00126 2.04872 A22 2.12115 0.00010 -0.00009 0.00081 0.00071 2.12187 A23 2.13979 -0.00004 0.00015 -0.00072 -0.00058 2.13920 A24 2.02224 -0.00006 -0.00006 -0.00007 -0.00013 2.02211 A25 1.89553 0.00046 0.00059 0.00081 0.00140 1.89693 D1 1.28911 0.00042 0.01065 0.00359 0.01423 1.30334 D2 -2.87445 0.00036 0.01244 0.00447 0.01691 -2.85754 D3 -0.89484 0.00024 0.01314 0.00381 0.01695 -0.87789 D4 -0.89575 0.00012 0.01190 0.00145 0.01335 -0.88240 D5 1.22387 0.00006 0.01369 0.00234 0.01603 1.23991 D6 -3.07970 -0.00006 0.01439 0.00168 0.01607 -3.06363 D7 -2.86933 0.00029 0.01086 0.00328 0.01414 -2.85519 D8 -0.74970 0.00023 0.01266 0.00416 0.01682 -0.73288 D9 1.22991 0.00010 0.01336 0.00350 0.01686 1.24677 D10 -0.07596 0.00013 -0.01454 -0.00321 -0.01775 -0.09371 D11 3.03262 0.00011 -0.01280 0.00335 -0.00945 3.02316 D12 2.10193 0.00025 -0.01563 -0.00134 -0.01697 2.08496 D13 -1.07268 0.00023 -0.01389 0.00522 -0.00867 -1.08135 D14 -2.19757 0.00001 -0.01659 -0.00195 -0.01854 -2.21611 D15 0.91101 -0.00001 -0.01486 0.00461 -0.01025 0.90076 D16 -0.03857 0.00017 -0.00679 0.00366 -0.00313 -0.04170 D17 3.07528 0.00014 -0.00519 0.00815 0.00296 3.07824 D18 -2.16560 0.00004 -0.00941 0.00360 -0.00582 -2.17142 D19 0.94825 0.00001 -0.00781 0.00809 0.00027 0.94853 D20 2.14743 0.00026 -0.00909 0.00407 -0.00503 2.14241 D21 -1.02190 0.00023 -0.00749 0.00856 0.00107 -1.02084 D22 -0.04252 0.00003 0.00266 0.00028 0.00293 -0.03959 D23 3.10746 0.00009 0.00232 0.00484 0.00716 3.11461 D24 3.12783 0.00007 0.00099 -0.00438 -0.00339 3.12444 D25 -0.00537 0.00013 0.00065 0.00019 0.00083 -0.00454 D26 3.07834 0.00029 0.00155 0.01306 0.01461 3.09295 D27 -0.05991 0.00016 0.00325 0.00428 0.00753 -0.05238 D28 -0.02988 0.00031 -0.00021 0.00641 0.00620 -0.02368 D29 3.11505 0.00019 0.00149 -0.00237 -0.00088 3.11418 D30 3.01396 -0.00004 0.00198 0.00083 0.00280 3.01677 D31 -0.13076 0.00008 0.00038 0.00905 0.00943 -0.12133 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.025344 0.001800 NO RMS Displacement 0.007938 0.001200 NO Predicted change in Energy=-1.783850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274931 -0.063202 0.000995 2 6 0 0.199123 -0.127811 1.534916 3 6 0 1.352725 0.452651 2.316997 4 6 0 2.472985 0.987416 1.828560 5 1 0 2.680879 1.023562 0.762517 6 1 0 3.232899 1.400997 2.486440 7 1 0 1.214970 0.434574 3.399943 8 1 0 -0.711726 0.400022 1.855101 9 1 0 0.041782 -1.171496 1.848857 10 6 0 1.214102 -1.020713 -0.691013 11 6 0 2.066665 -1.858046 -0.098757 12 8 0 2.840448 -2.731642 -0.826244 13 1 0 3.464476 -3.164544 -0.228130 14 1 0 2.198178 -1.893483 0.980748 15 1 0 1.169069 -1.038264 -1.779532 16 1 0 0.512153 0.969228 -0.299403 17 1 0 -0.737514 -0.244341 -0.389047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537151 0.000000 3 C 2.606071 1.509763 0.000000 4 C 3.045527 2.549590 1.333990 0.000000 5 H 2.747645 2.842775 2.122814 1.086727 0.000000 6 H 4.131693 3.527953 2.112612 1.086888 1.849080 7 H 3.561502 2.196940 1.091822 2.087458 3.074380 8 H 2.150762 1.100351 2.116146 3.238537 3.618329 9 H 2.167318 1.101178 2.139060 3.251471 3.600451 10 C 1.509220 2.604268 3.352333 3.459135 2.905726 11 C 2.538056 3.024948 3.418318 3.460679 3.069644 12 O 3.792990 4.396772 4.715188 4.584147 4.080586 13 H 4.454663 4.795061 4.901149 4.738334 4.374430 14 H 2.829969 2.724137 2.829258 3.015607 2.964756 15 H 2.218221 3.571454 4.363267 4.338422 3.605372 16 H 1.101101 2.160141 2.796241 2.893686 2.415367 17 H 1.099995 2.143012 3.489637 4.091737 3.823491 6 7 8 9 10 6 H 0.000000 7 H 2.416713 0.000000 8 H 4.118326 2.469794 0.000000 9 H 4.148188 2.522240 1.742837 0.000000 10 C 4.476207 4.342094 3.494280 2.801430 0.000000 11 C 4.320267 4.268769 4.078711 2.892180 1.333701 12 O 5.310988 5.525193 5.441954 4.174057 2.364438 13 H 5.316643 5.583623 5.872533 4.472242 3.142365 14 H 3.767142 3.498436 3.806862 2.434117 2.127185 15 H 5.329907 5.385008 4.337812 3.801807 1.089591 16 H 3.917883 3.803283 2.542393 3.069034 2.146148 17 H 5.171049 4.316197 2.334966 2.544629 2.121966 11 12 13 14 15 11 C 0.000000 12 O 1.375190 0.000000 13 H 1.917694 0.966724 0.000000 14 H 1.088063 2.092902 2.163444 0.000000 15 H 2.074301 2.563161 3.492393 3.067508 0.000000 16 H 3.232683 4.403970 5.080291 3.560419 2.579213 17 H 3.248343 4.379454 5.119590 3.635147 2.489743 16 17 16 H 0.000000 17 H 1.744263 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401658 -1.368847 0.393572 2 6 0 1.363662 -0.776893 -0.649008 3 6 0 1.937986 0.591768 -0.372778 4 6 0 1.673527 1.384873 0.666729 5 1 0 0.953152 1.113728 1.433877 6 1 0 2.165618 2.347314 0.780206 7 1 0 2.661400 0.933218 -1.115852 8 1 0 2.210573 -1.469674 -0.765496 9 1 0 0.872897 -0.767872 -1.634736 10 6 0 -0.996561 -0.803704 0.451373 11 6 0 -1.459207 0.233470 -0.247903 12 8 0 -2.772233 0.632760 -0.160285 13 1 0 -2.877725 1.459900 -0.649434 14 1 0 -0.829408 0.816792 -0.916460 15 1 0 -1.695065 -1.312014 1.115394 16 1 0 0.869688 -1.299758 1.387855 17 1 0 0.320350 -2.447712 0.195008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0844901 1.5616816 1.2995419 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 287.1814302538 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.73D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000030 -0.000232 0.000849 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.820465269 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095342 -0.000280608 -0.000048073 2 6 0.000056313 0.000183134 0.000019229 3 6 0.000138704 -0.000079378 0.000071425 4 6 -0.000073429 0.000056283 -0.000060388 5 1 -0.000039637 0.000127168 0.000243442 6 1 0.000023715 0.000043340 -0.000002205 7 1 -0.000016127 0.000033087 -0.000017003 8 1 -0.000000760 0.000057605 -0.000011972 9 1 0.000014915 0.000025991 -0.000030669 10 6 0.000128990 -0.000071061 -0.000063938 11 6 0.000050618 0.000300475 0.000166209 12 8 -0.000102005 0.000063864 -0.000195856 13 1 0.000054649 -0.000163659 0.000130307 14 1 -0.000121388 -0.000183299 -0.000228976 15 1 -0.000025786 -0.000024879 0.000007315 16 1 0.000054511 -0.000075567 0.000006142 17 1 -0.000047941 -0.000012496 0.000015010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300475 RMS 0.000109885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636463 RMS 0.000176738 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.81D-05 DEPred=-1.78D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.36D-02 DXNew= 3.3941D+00 1.9084D-01 Trust test= 1.02D+00 RLast= 6.36D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00219 0.00260 0.00409 0.01101 0.01501 Eigenvalues --- 0.02074 0.02794 0.03242 0.03308 0.03446 Eigenvalues --- 0.03660 0.04903 0.05178 0.05442 0.10060 Eigenvalues --- 0.10096 0.13319 0.13511 0.15824 0.15871 Eigenvalues --- 0.15999 0.16024 0.16078 0.17454 0.21725 Eigenvalues --- 0.21946 0.22099 0.22733 0.26973 0.28617 Eigenvalues --- 0.28696 0.33786 0.34733 0.34803 0.34812 Eigenvalues --- 0.34813 0.34813 0.34825 0.34836 0.35136 Eigenvalues --- 0.40005 0.51384 0.64209 0.64981 0.80195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-1.05139485D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24035 -0.24035 Iteration 1 RMS(Cart)= 0.00611569 RMS(Int)= 0.00006155 Iteration 2 RMS(Cart)= 0.00005665 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90479 0.00019 0.00028 0.00031 0.00058 2.90538 R2 2.85201 0.00012 0.00031 -0.00013 0.00018 2.85219 R3 2.08078 -0.00006 0.00005 -0.00012 -0.00007 2.08071 R4 2.07869 0.00004 -0.00024 0.00015 -0.00010 2.07859 R5 2.85304 0.00022 0.00020 0.00012 0.00032 2.85336 R6 2.07936 0.00002 -0.00016 0.00010 -0.00006 2.07930 R7 2.08092 -0.00003 -0.00001 -0.00006 -0.00007 2.08086 R8 2.52088 -0.00005 0.00006 -0.00002 0.00003 2.52091 R9 2.06324 -0.00002 -0.00004 -0.00001 -0.00005 2.06319 R10 2.05362 -0.00024 0.00038 0.00004 0.00041 2.05403 R11 2.05392 0.00003 -0.00003 0.00003 -0.00000 2.05392 R12 2.52033 -0.00015 0.00009 -0.00003 0.00005 2.52038 R13 2.05903 -0.00001 0.00001 0.00000 0.00001 2.05904 R14 2.59873 0.00007 0.00066 0.00018 0.00084 2.59957 R15 2.05614 -0.00024 0.00039 -0.00001 0.00037 2.05652 R16 1.82684 0.00019 -0.00018 0.00059 0.00041 1.82725 A1 2.05057 0.00057 0.00015 0.00080 0.00095 2.05152 A2 1.89893 -0.00024 0.00001 -0.00047 -0.00047 1.89847 A3 1.87709 -0.00010 0.00019 0.00015 0.00034 1.87743 A4 1.91316 -0.00011 0.00006 -0.00125 -0.00119 1.91198 A5 1.88147 -0.00026 -0.00021 0.00071 0.00049 1.88197 A6 1.82964 0.00009 -0.00025 0.00004 -0.00021 1.82943 A7 2.05227 0.00064 0.00013 0.00101 0.00114 2.05341 A8 1.88708 -0.00010 0.00026 -0.00021 0.00005 1.88713 A9 1.90856 -0.00029 -0.00009 -0.00027 -0.00036 1.90820 A10 1.87270 -0.00033 0.00025 -0.00011 0.00014 1.87284 A11 1.90275 -0.00007 -0.00049 -0.00049 -0.00099 1.90177 A12 1.82700 0.00010 -0.00007 -0.00002 -0.00010 1.82691 A13 2.22198 0.00035 -0.00022 0.00007 -0.00015 2.22183 A14 1.99438 -0.00018 0.00021 -0.00004 0.00017 1.99455 A15 2.06663 -0.00018 0.00004 -0.00006 -0.00002 2.06660 A16 2.13313 0.00007 0.00005 0.00015 0.00020 2.13334 A17 2.11538 -0.00001 0.00013 0.00023 0.00036 2.11574 A18 2.03461 -0.00006 -0.00019 -0.00037 -0.00056 2.03405 A19 2.20495 0.00030 0.00030 0.00012 0.00042 2.20537 A20 2.02926 -0.00015 0.00005 0.00003 0.00007 2.02933 A21 2.04872 -0.00015 -0.00030 -0.00018 -0.00049 2.04824 A22 2.12187 -0.00013 0.00017 0.00003 0.00020 2.12206 A23 2.13920 0.00014 -0.00014 0.00013 -0.00001 2.13919 A24 2.02211 -0.00001 -0.00003 -0.00014 -0.00018 2.02193 A25 1.89693 0.00001 0.00034 0.00025 0.00058 1.89751 D1 1.30334 0.00022 0.00342 -0.00165 0.00177 1.30510 D2 -2.85754 0.00015 0.00407 -0.00126 0.00281 -2.85473 D3 -0.87789 0.00007 0.00407 -0.00154 0.00254 -0.87536 D4 -0.88240 0.00013 0.00321 -0.00015 0.00306 -0.87935 D5 1.23991 0.00006 0.00385 0.00024 0.00410 1.24400 D6 -3.06363 -0.00003 0.00386 -0.00003 0.00383 -3.05981 D7 -2.85519 0.00019 0.00340 -0.00004 0.00336 -2.85183 D8 -0.73288 0.00012 0.00404 0.00035 0.00440 -0.72848 D9 1.24677 0.00003 0.00405 0.00007 0.00413 1.25090 D10 -0.09371 0.00017 -0.00427 0.00244 -0.00183 -0.09554 D11 3.02316 0.00005 -0.00227 0.00059 -0.00168 3.02148 D12 2.08496 0.00020 -0.00408 0.00132 -0.00276 2.08220 D13 -1.08135 0.00009 -0.00208 -0.00053 -0.00262 -1.08397 D14 -2.21611 0.00011 -0.00446 0.00111 -0.00335 -2.21946 D15 0.90076 -0.00000 -0.00246 -0.00074 -0.00320 0.89756 D16 -0.04170 0.00016 -0.00075 0.00224 0.00149 -0.04022 D17 3.07824 0.00005 0.00071 0.00025 0.00096 3.07920 D18 -2.17142 0.00012 -0.00140 0.00191 0.00051 -2.17091 D19 0.94853 0.00000 0.00007 -0.00008 -0.00001 0.94851 D20 2.14241 0.00021 -0.00121 0.00223 0.00102 2.14343 D21 -1.02084 0.00009 0.00026 0.00024 0.00050 -1.02033 D22 -0.03959 0.00004 0.00071 -0.00091 -0.00020 -0.03979 D23 3.11461 -0.00009 0.00172 -0.00180 -0.00008 3.11453 D24 3.12444 0.00016 -0.00081 0.00115 0.00034 3.12478 D25 -0.00454 0.00004 0.00020 0.00026 0.00046 -0.00408 D26 3.09295 -0.00014 0.00351 -0.00494 -0.00143 3.09152 D27 -0.05238 0.00010 0.00181 0.00291 0.00472 -0.04766 D28 -0.02368 -0.00002 0.00149 -0.00307 -0.00158 -0.02526 D29 3.11418 0.00022 -0.00021 0.00477 0.00456 3.11874 D30 3.01677 0.00020 0.00067 0.02720 0.02788 3.04464 D31 -0.12133 -0.00002 0.00227 0.01985 0.02212 -0.09921 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.032227 0.001800 NO RMS Displacement 0.006122 0.001200 NO Predicted change in Energy=-5.260233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276143 -0.064079 0.001066 2 6 0 0.200582 -0.128325 1.535323 3 6 0 1.352288 0.454632 2.318670 4 6 0 2.471071 0.993353 1.831146 5 1 0 2.679416 1.031379 0.765033 6 1 0 3.229778 1.408550 2.489399 7 1 0 1.214135 0.435281 3.401515 8 1 0 -0.711943 0.396627 1.855368 9 1 0 0.046401 -1.172436 1.849294 10 6 0 1.215340 -1.020848 -0.692141 11 6 0 2.070398 -1.856786 -0.101447 12 8 0 2.842891 -2.731154 -0.830212 13 1 0 3.452269 -3.181598 -0.229603 14 1 0 2.201284 -1.894580 0.978254 15 1 0 1.168362 -1.039188 -1.780572 16 1 0 0.514146 0.968204 -0.299091 17 1 0 -0.736413 -0.244124 -0.389053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537459 0.000000 3 C 2.607382 1.509933 0.000000 4 C 3.047140 2.549665 1.334008 0.000000 5 H 2.749436 2.843040 2.123134 1.086946 0.000000 6 H 4.133327 3.528211 2.112836 1.086886 1.848944 7 H 3.562618 2.197184 1.091794 2.087437 3.074642 8 H 2.151046 1.100320 2.116379 3.238556 3.618433 9 H 2.167298 1.101143 2.138459 3.251153 3.600721 10 C 1.509316 2.605365 3.355709 3.464224 2.911788 11 C 2.538436 3.027012 3.422763 3.466807 3.076229 12 O 3.793745 4.399121 4.720868 4.592715 4.090010 13 H 4.456446 4.796968 4.911801 4.758115 4.397246 14 H 2.830512 2.726314 2.834839 3.023304 2.972425 15 H 2.218361 3.572314 4.366820 4.344282 3.612567 16 H 1.101067 2.160040 2.796232 2.892767 2.413451 17 H 1.099945 2.143500 3.490372 4.092504 3.824488 6 7 8 9 10 6 H 0.000000 7 H 2.417028 0.000000 8 H 4.118634 2.470191 0.000000 9 H 4.147904 2.521458 1.742721 0.000000 10 C 4.481309 4.344921 3.494775 2.801480 0.000000 11 C 4.326553 4.272880 4.080246 2.893145 1.333730 12 O 5.320399 5.530522 5.443546 4.174891 2.364980 13 H 5.339656 5.592502 5.872943 4.467492 3.144301 14 H 3.775185 3.503557 3.808654 2.433871 2.127371 15 H 5.336057 5.387967 4.337876 3.801642 1.089599 16 H 3.917172 3.803746 2.543951 3.068661 2.145342 17 H 5.171797 4.316786 2.334220 2.546519 2.122381 11 12 13 14 15 11 C 0.000000 12 O 1.375632 0.000000 13 H 1.918624 0.966940 0.000000 14 H 1.088261 2.093338 2.163400 0.000000 15 H 2.074029 2.563197 3.494518 3.067530 0.000000 16 H 3.231339 4.403452 5.085101 3.559997 2.579226 17 H 3.249859 4.380794 5.118519 3.636426 2.489300 16 17 16 H 0.000000 17 H 1.744055 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399449 -1.368387 0.392971 2 6 0 1.362436 -0.777492 -0.649756 3 6 0 1.941106 0.589594 -0.373867 4 6 0 1.681123 1.382488 0.666952 5 1 0 0.961621 1.112747 1.435723 6 1 0 2.175806 2.343593 0.780463 7 1 0 2.664011 0.929616 -1.118049 8 1 0 2.207094 -1.472622 -0.768301 9 1 0 0.870520 -0.765689 -1.634843 10 6 0 -0.998520 -0.802466 0.451692 11 6 0 -1.460951 0.236307 -0.245404 12 8 0 -2.774613 0.635118 -0.158206 13 1 0 -2.885858 1.450203 -0.666373 14 1 0 -0.831955 0.818262 -0.916228 15 1 0 -1.697443 -1.311501 1.114727 16 1 0 0.867314 -1.298373 1.387230 17 1 0 0.317944 -2.447437 0.195771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0876450 1.5575916 1.2972391 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 287.0658240121 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.73D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000011 -0.000263 0.000604 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.820469840 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218802 0.000044537 0.000020790 2 6 0.000110414 -0.000028214 0.000015318 3 6 0.000151571 0.000013733 -0.000151836 4 6 -0.000029621 0.000027579 -0.000222783 5 1 -0.000100149 0.000092561 0.000362445 6 1 0.000006174 0.000028884 0.000028863 7 1 -0.000039724 0.000006522 -0.000014388 8 1 0.000002038 0.000083220 -0.000024885 9 1 -0.000055127 -0.000013967 -0.000033270 10 6 0.000235951 -0.000144325 -0.000023544 11 6 -0.000276314 -0.000388444 0.000314870 12 8 -0.000050712 0.000302302 0.000029267 13 1 -0.000057524 0.000090837 0.000015660 14 1 0.000001171 -0.000036500 -0.000370225 15 1 -0.000060574 0.000011941 0.000008398 16 1 -0.000033542 0.000014771 0.000021172 17 1 -0.000022834 -0.000105437 0.000024149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388444 RMS 0.000139519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370847 RMS 0.000138168 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -4.57D-06 DEPred=-5.26D-06 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 3.3941D+00 1.1523D-01 Trust test= 8.69D-01 RLast= 3.84D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00229 0.00281 0.00354 0.01075 0.01502 Eigenvalues --- 0.02084 0.02849 0.03304 0.03324 0.03447 Eigenvalues --- 0.04357 0.04932 0.05169 0.05385 0.10059 Eigenvalues --- 0.10121 0.13342 0.13802 0.15777 0.15881 Eigenvalues --- 0.16006 0.16024 0.16148 0.17448 0.21720 Eigenvalues --- 0.21955 0.22118 0.23012 0.26703 0.28592 Eigenvalues --- 0.28831 0.34397 0.34745 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34822 0.34960 0.35650 Eigenvalues --- 0.41653 0.48324 0.61758 0.64997 0.72493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-5.71929251D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20855 -0.23934 0.03079 Iteration 1 RMS(Cart)= 0.00282845 RMS(Int)= 0.00000991 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90538 -0.00005 0.00009 -0.00009 -0.00000 2.90537 R2 2.85219 -0.00001 -0.00000 -0.00022 -0.00022 2.85197 R3 2.08071 0.00000 -0.00002 0.00000 -0.00002 2.08070 R4 2.07859 0.00003 0.00001 0.00003 0.00004 2.07863 R5 2.85336 0.00006 0.00004 -0.00003 0.00001 2.85337 R6 2.07930 0.00003 0.00001 0.00005 0.00006 2.07937 R7 2.08086 0.00001 -0.00001 0.00001 -0.00000 2.08085 R8 2.52091 -0.00010 -0.00000 -0.00009 -0.00009 2.52082 R9 2.06319 -0.00001 -0.00001 -0.00001 -0.00002 2.06317 R10 2.05403 -0.00037 0.00004 -0.00013 -0.00009 2.05394 R11 2.05392 0.00003 0.00000 0.00003 0.00003 2.05395 R12 2.52038 -0.00023 -0.00000 -0.00012 -0.00012 2.52026 R13 2.05904 -0.00001 0.00000 0.00000 0.00000 2.05905 R14 2.59957 -0.00033 0.00009 -0.00017 -0.00008 2.59949 R15 2.05652 -0.00037 0.00003 -0.00017 -0.00014 2.05637 R16 1.82725 -0.00007 0.00011 0.00016 0.00026 1.82752 A1 2.05152 0.00026 0.00018 -0.00008 0.00010 2.05162 A2 1.89847 -0.00016 -0.00010 0.00011 0.00001 1.89847 A3 1.87743 -0.00003 0.00005 -0.00011 -0.00006 1.87737 A4 1.91198 0.00006 -0.00026 0.00015 -0.00010 1.91187 A5 1.88197 -0.00020 0.00013 -0.00011 0.00002 1.88199 A6 1.82943 0.00006 -0.00001 0.00004 0.00003 1.82946 A7 2.05341 0.00028 0.00022 0.00005 0.00027 2.05368 A8 1.88713 -0.00003 -0.00002 -0.00021 -0.00023 1.88689 A9 1.90820 -0.00018 -0.00006 0.00014 0.00007 1.90828 A10 1.87284 -0.00020 -0.00000 -0.00002 -0.00002 1.87282 A11 1.90177 0.00006 -0.00014 0.00010 -0.00005 1.90172 A12 1.82691 0.00005 -0.00001 -0.00007 -0.00008 1.82683 A13 2.22183 0.00030 -0.00000 -0.00011 -0.00012 2.22171 A14 1.99455 -0.00018 0.00001 -0.00002 -0.00001 1.99454 A15 2.06660 -0.00012 -0.00001 0.00012 0.00011 2.06671 A16 2.13334 0.00004 0.00004 0.00007 0.00011 2.13345 A17 2.11574 -0.00003 0.00006 0.00014 0.00020 2.11594 A18 2.03405 -0.00001 -0.00009 -0.00021 -0.00031 2.03374 A19 2.20537 0.00014 0.00005 -0.00019 -0.00015 2.20523 A20 2.02933 -0.00012 0.00001 0.00009 0.00010 2.02943 A21 2.04824 -0.00002 -0.00006 0.00014 0.00007 2.04831 A22 2.12206 -0.00020 0.00002 -0.00015 -0.00013 2.12193 A23 2.13919 0.00017 0.00002 0.00020 0.00021 2.13940 A24 2.02193 0.00003 -0.00003 -0.00004 -0.00008 2.02186 A25 1.89751 -0.00014 0.00008 -0.00004 0.00003 1.89755 D1 1.30510 0.00024 -0.00007 0.00022 0.00015 1.30526 D2 -2.85473 0.00014 0.00006 0.00005 0.00012 -2.85462 D3 -0.87536 0.00009 0.00001 -0.00007 -0.00006 -0.87542 D4 -0.87935 0.00010 0.00023 -0.00002 0.00021 -0.87914 D5 1.24400 0.00000 0.00036 -0.00019 0.00017 1.24418 D6 -3.05981 -0.00005 0.00030 -0.00031 -0.00001 -3.05981 D7 -2.85183 0.00012 0.00026 -0.00007 0.00020 -2.85163 D8 -0.72848 0.00003 0.00040 -0.00023 0.00016 -0.72832 D9 1.25090 -0.00002 0.00034 -0.00036 -0.00001 1.25088 D10 -0.09554 0.00010 0.00016 0.00195 0.00212 -0.09342 D11 3.02148 0.00005 -0.00006 0.00361 0.00355 3.02503 D12 2.08220 0.00013 -0.00005 0.00217 0.00212 2.08432 D13 -1.08397 0.00008 -0.00028 0.00383 0.00355 -1.08042 D14 -2.21946 0.00012 -0.00013 0.00224 0.00212 -2.21734 D15 0.89756 0.00007 -0.00035 0.00390 0.00355 0.90111 D16 -0.04022 0.00012 0.00041 0.00348 0.00389 -0.03633 D17 3.07920 0.00003 0.00011 0.00265 0.00276 3.08197 D18 -2.17091 0.00013 0.00029 0.00374 0.00403 -2.16688 D19 0.94851 0.00004 -0.00001 0.00292 0.00291 0.95142 D20 2.14343 0.00015 0.00037 0.00379 0.00416 2.14759 D21 -1.02033 0.00006 0.00007 0.00296 0.00304 -1.01730 D22 -0.03979 0.00005 -0.00013 -0.00035 -0.00048 -0.04027 D23 3.11453 -0.00006 -0.00024 -0.00058 -0.00082 3.11372 D24 3.12478 0.00014 0.00017 0.00051 0.00069 3.12547 D25 -0.00408 0.00003 0.00007 0.00028 0.00035 -0.00373 D26 3.09152 0.00016 -0.00075 0.00670 0.00596 3.09747 D27 -0.04766 0.00000 0.00075 0.00037 0.00112 -0.04654 D28 -0.02526 0.00021 -0.00052 0.00503 0.00451 -0.02075 D29 3.11874 0.00005 0.00098 -0.00130 -0.00033 3.11841 D30 3.04464 -0.00010 0.00573 -0.00148 0.00425 3.04889 D31 -0.09921 0.00005 0.00432 0.00446 0.00878 -0.09043 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.011247 0.001800 NO RMS Displacement 0.002828 0.001200 NO Predicted change in Energy=-2.858249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276733 -0.064462 0.001099 2 6 0 0.201420 -0.128452 1.535377 3 6 0 1.353254 0.454189 2.318784 4 6 0 2.470318 0.996214 1.831113 5 1 0 2.677247 1.037331 0.764886 6 1 0 3.229117 1.411552 2.489199 7 1 0 1.216200 0.432424 3.401712 8 1 0 -0.710960 0.396914 1.855268 9 1 0 0.046766 -1.172414 1.849602 10 6 0 1.215264 -1.021620 -0.692218 11 6 0 2.068391 -1.859398 -0.101485 12 8 0 2.845454 -2.729109 -0.830881 13 1 0 3.449932 -3.184741 -0.229010 14 1 0 2.197335 -1.899481 0.978290 15 1 0 1.170509 -1.037615 -1.780782 16 1 0 0.515195 0.967649 -0.299254 17 1 0 -0.736025 -0.244073 -0.388752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537458 0.000000 3 C 2.607597 1.509940 0.000000 4 C 3.047261 2.549555 1.333958 0.000000 5 H 2.749507 2.842961 2.123113 1.086900 0.000000 6 H 4.133501 3.528221 2.112924 1.086904 1.848745 7 H 3.562817 2.197173 1.091783 2.087451 3.074642 8 H 2.150894 1.100353 2.116391 3.237325 3.616492 9 H 2.167350 1.101141 2.138429 3.252213 3.602639 10 C 1.509199 2.605342 3.356067 3.466124 2.915446 11 C 2.538180 3.026726 3.423712 3.471455 3.084208 12 O 3.793529 4.399263 4.720216 4.594015 4.094000 13 H 4.456263 4.796540 4.912140 4.762786 4.405765 14 H 2.830355 2.725907 2.837103 3.030986 2.983407 15 H 2.218324 3.572481 4.366385 4.344163 3.613320 16 H 1.101059 2.160038 2.796446 2.891676 2.410751 17 H 1.099965 2.143465 3.490474 4.092279 3.824043 6 7 8 9 10 6 H 0.000000 7 H 2.417272 0.000000 8 H 4.117714 2.471174 0.000000 9 H 4.148894 2.520343 1.742691 0.000000 10 C 4.483006 4.344480 3.494605 2.801602 0.000000 11 C 4.331056 4.272127 4.079782 2.892344 1.333665 12 O 5.321204 5.528527 5.443850 4.176236 2.364797 13 H 5.344467 5.590669 5.872435 4.466724 3.144423 14 H 3.782903 3.503338 3.807979 2.431616 2.127370 15 H 5.335637 5.387147 4.338048 3.802717 1.089601 16 H 3.916363 3.804606 2.543848 3.068693 2.145160 17 H 5.171659 4.316996 2.333906 2.546528 2.122310 11 12 13 14 15 11 C 0.000000 12 O 1.375589 0.000000 13 H 1.918711 0.967080 0.000000 14 H 1.088186 2.093190 2.162976 0.000000 15 H 2.074019 2.562987 3.494841 3.067518 0.000000 16 H 3.231675 4.402131 5.085269 3.561201 2.577876 17 H 3.249084 4.381538 5.118132 3.635077 2.490447 16 17 16 H 0.000000 17 H 1.744085 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398855 -1.367970 0.393168 2 6 0 1.361920 -0.777502 -0.649726 3 6 0 1.940691 0.589733 -0.374750 4 6 0 1.683784 1.381469 0.667650 5 1 0 0.966878 1.110838 1.438465 6 1 0 2.178650 2.342532 0.780896 7 1 0 2.661572 0.930345 -1.120609 8 1 0 2.206567 -1.472799 -0.767664 9 1 0 0.870256 -0.766350 -1.634944 10 6 0 -0.999140 -0.802378 0.451449 11 6 0 -1.462180 0.234485 -0.247959 12 8 0 -2.774194 0.637390 -0.155607 13 1 0 -2.886777 1.448470 -0.670115 14 1 0 -0.834174 0.814330 -0.921411 15 1 0 -1.697140 -1.309062 1.117255 16 1 0 0.866509 -1.297283 1.387469 17 1 0 0.317634 -2.447163 0.196526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0871345 1.5568513 1.2970399 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 287.0474339046 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.73D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000147 0.000184 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.820474220 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091799 -0.000009468 0.000030634 2 6 0.000075828 -0.000069677 0.000027452 3 6 0.000102986 0.000059078 -0.000180279 4 6 0.000031289 0.000044588 -0.000212000 5 1 -0.000098255 0.000064114 0.000323037 6 1 -0.000008936 0.000009860 0.000039204 7 1 -0.000030518 -0.000008046 -0.000008530 8 1 0.000015463 0.000071712 -0.000010583 9 1 -0.000063312 -0.000011204 -0.000040060 10 6 0.000229938 -0.000129077 -0.000007973 11 6 -0.000000936 -0.000163351 0.000258351 12 8 -0.000042406 0.000070544 0.000119978 13 1 -0.000166662 0.000147193 -0.000076689 14 1 -0.000036683 -0.000050266 -0.000318720 15 1 -0.000032403 0.000041080 0.000011649 16 1 -0.000026598 0.000000768 0.000008173 17 1 -0.000040593 -0.000067850 0.000036354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323037 RMS 0.000108794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332626 RMS 0.000114166 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -4.38D-06 DEPred=-2.86D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 3.3941D+00 5.0178D-02 Trust test= 1.53D+00 RLast= 1.67D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00234 0.00249 0.00327 0.00999 0.01536 Eigenvalues --- 0.01895 0.02843 0.03301 0.03321 0.03580 Eigenvalues --- 0.04337 0.04925 0.05186 0.05343 0.10077 Eigenvalues --- 0.10106 0.13460 0.13723 0.15745 0.15889 Eigenvalues --- 0.15999 0.16011 0.16218 0.17455 0.21747 Eigenvalues --- 0.21975 0.22115 0.23259 0.25677 0.28594 Eigenvalues --- 0.28864 0.34418 0.34735 0.34807 0.34812 Eigenvalues --- 0.34813 0.34813 0.34823 0.34955 0.35507 Eigenvalues --- 0.41499 0.43676 0.57510 0.64985 0.66407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-7.62349680D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.99440 -1.86506 -0.40252 0.27317 Iteration 1 RMS(Cart)= 0.00792256 RMS(Int)= 0.00005251 Iteration 2 RMS(Cart)= 0.00005424 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90537 -0.00007 -0.00024 -0.00023 -0.00047 2.90490 R2 2.85197 0.00003 -0.00077 0.00048 -0.00029 2.85168 R3 2.08070 -0.00001 -0.00010 0.00004 -0.00006 2.08064 R4 2.07863 0.00004 0.00034 -0.00011 0.00023 2.07886 R5 2.85337 0.00004 -0.00016 0.00002 -0.00014 2.85323 R6 2.07937 0.00002 0.00030 -0.00014 0.00016 2.07952 R7 2.08085 0.00001 -0.00001 0.00002 0.00001 2.08087 R8 2.52082 -0.00007 -0.00025 0.00002 -0.00022 2.52059 R9 2.06317 -0.00000 -0.00000 -0.00000 -0.00000 2.06317 R10 2.05394 -0.00033 -0.00055 -0.00005 -0.00060 2.05335 R11 2.05395 0.00002 0.00010 -0.00004 0.00006 2.05401 R12 2.52026 -0.00017 -0.00034 0.00008 -0.00026 2.52000 R13 2.05905 -0.00001 -0.00000 -0.00003 -0.00004 2.05901 R14 2.59949 -0.00028 -0.00080 0.00045 -0.00035 2.59913 R15 2.05637 -0.00032 -0.00067 0.00001 -0.00067 2.05571 R16 1.82752 -0.00022 0.00079 -0.00124 -0.00046 1.82706 A1 2.05162 0.00018 0.00015 -0.00017 -0.00002 2.05160 A2 1.89847 -0.00011 -0.00005 0.00032 0.00026 1.89874 A3 1.87737 -0.00004 -0.00030 -0.00046 -0.00077 1.87660 A4 1.91187 0.00004 -0.00042 0.00048 0.00006 1.91193 A5 1.88199 -0.00013 0.00035 0.00016 0.00051 1.88249 A6 1.82946 0.00004 0.00032 -0.00038 -0.00006 1.82940 A7 2.05368 0.00020 0.00053 -0.00031 0.00022 2.05390 A8 1.88689 -0.00001 -0.00076 0.00008 -0.00068 1.88621 A9 1.90828 -0.00015 0.00020 0.00013 0.00033 1.90861 A10 1.87282 -0.00017 -0.00032 -0.00034 -0.00066 1.87216 A11 1.90172 0.00007 0.00034 0.00065 0.00099 1.90271 A12 1.82683 0.00004 -0.00009 -0.00022 -0.00032 1.82651 A13 2.22171 0.00029 -0.00000 0.00040 0.00040 2.22211 A14 1.99454 -0.00018 -0.00024 -0.00026 -0.00050 1.99404 A15 2.06671 -0.00012 0.00017 -0.00008 0.00008 2.06680 A16 2.13345 0.00003 0.00019 -0.00000 0.00019 2.13363 A17 2.11594 -0.00005 0.00030 -0.00026 0.00003 2.11597 A18 2.03374 0.00002 -0.00047 0.00024 -0.00022 2.03352 A19 2.20523 0.00013 -0.00058 0.00027 -0.00030 2.20493 A20 2.02943 -0.00012 0.00016 -0.00025 -0.00010 2.02933 A21 2.04831 -0.00001 0.00043 -0.00004 0.00039 2.04870 A22 2.12193 -0.00016 -0.00044 0.00013 -0.00031 2.12162 A23 2.13940 0.00013 0.00058 -0.00027 0.00030 2.13970 A24 2.02186 0.00003 -0.00014 0.00014 -0.00000 2.02186 A25 1.89755 -0.00014 -0.00024 -0.00003 -0.00027 1.89727 D1 1.30526 0.00018 -0.00335 0.00120 -0.00216 1.30310 D2 -2.85462 0.00009 -0.00402 0.00059 -0.00343 -2.85805 D3 -0.87542 0.00006 -0.00442 0.00043 -0.00399 -0.87941 D4 -0.87914 0.00009 -0.00284 0.00039 -0.00245 -0.88159 D5 1.24418 -0.00000 -0.00351 -0.00022 -0.00373 1.24045 D6 -3.05981 -0.00004 -0.00391 -0.00038 -0.00428 -3.06410 D7 -2.85163 0.00011 -0.00303 0.00091 -0.00212 -2.85375 D8 -0.72832 0.00002 -0.00370 0.00030 -0.00340 -0.73171 D9 1.25088 -0.00002 -0.00410 0.00015 -0.00395 1.24693 D10 -0.09342 0.00009 0.00884 0.00112 0.00996 -0.08346 D11 3.02503 0.00002 0.00944 0.00005 0.00949 3.03452 D12 2.08432 0.00012 0.00851 0.00185 0.01036 2.09467 D13 -1.08042 0.00005 0.00911 0.00078 0.00989 -1.07053 D14 -2.21734 0.00012 0.00885 0.00173 0.01058 -2.20676 D15 0.90111 0.00005 0.00946 0.00066 0.01011 0.91123 D16 -0.03633 0.00009 0.00880 0.00058 0.00938 -0.02695 D17 3.08197 0.00003 0.00483 0.00376 0.00858 3.09055 D18 -2.16688 0.00010 0.00969 0.00098 0.01067 -2.15621 D19 0.95142 0.00004 0.00572 0.00415 0.00987 0.96129 D20 2.14759 0.00011 0.00980 0.00109 0.01089 2.15848 D21 -1.01730 0.00005 0.00583 0.00426 0.01009 -1.00721 D22 -0.04027 0.00004 -0.00178 0.00109 -0.00069 -0.04096 D23 3.11372 -0.00004 -0.00360 0.00296 -0.00063 3.11308 D24 3.12547 0.00010 0.00234 -0.00219 0.00015 3.12561 D25 -0.00373 0.00002 0.00052 -0.00032 0.00020 -0.00353 D26 3.09747 -0.00003 0.00770 -0.00396 0.00374 3.10122 D27 -0.04654 -0.00000 0.00078 0.00004 0.00083 -0.04572 D28 -0.02075 0.00004 0.00710 -0.00287 0.00422 -0.01653 D29 3.11841 0.00006 0.00018 0.00113 0.00131 3.11972 D30 3.04889 0.00001 0.01131 0.00104 0.01235 3.06124 D31 -0.09043 -0.00001 0.01779 -0.00271 0.01508 -0.07535 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.031834 0.001800 NO RMS Displacement 0.007920 0.001200 NO Predicted change in Energy=-3.658078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278131 -0.065575 0.001272 2 6 0 0.203824 -0.129443 1.535355 3 6 0 1.355817 0.453414 2.318224 4 6 0 2.468188 1.004657 1.830483 5 1 0 2.671338 1.054177 0.764207 6 1 0 3.227088 1.419568 2.488774 7 1 0 1.222467 0.423669 3.401423 8 1 0 -0.708018 0.397072 1.855174 9 1 0 0.047721 -1.173059 1.850039 10 6 0 1.218472 -1.020542 -0.692278 11 6 0 2.066126 -1.863515 -0.101369 12 8 0 2.848544 -2.727415 -0.831596 13 1 0 3.439881 -3.196331 -0.227268 14 1 0 2.188140 -1.910864 0.978562 15 1 0 1.179586 -1.030170 -1.781124 16 1 0 0.513660 0.967001 -0.299687 17 1 0 -0.734817 -0.247733 -0.387244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537209 0.000000 3 C 2.607493 1.509866 0.000000 4 C 3.047582 2.549633 1.333841 0.000000 5 H 2.750155 2.843282 2.122847 1.086584 0.000000 6 H 4.133964 3.528253 2.112865 1.086935 1.848378 7 H 3.562605 2.196765 1.091781 2.087396 3.074357 8 H 2.150228 1.100435 2.115893 3.233892 3.611377 9 H 2.167383 1.101149 2.139095 3.255993 3.608736 10 C 1.509045 2.604979 3.354778 3.468075 2.921751 11 C 2.537726 3.025565 3.424490 3.481396 3.102971 12 O 3.792899 4.398460 4.718821 4.599966 4.108336 13 H 4.455393 4.794237 4.913603 4.777743 4.431760 14 H 2.829898 2.724149 2.842053 3.050321 3.011792 15 H 2.218107 3.572458 4.363111 4.341050 3.612275 16 H 1.101028 2.159993 2.797581 2.891232 2.407290 17 H 1.100087 2.142762 3.490260 4.092192 3.823964 6 7 8 9 10 6 H 0.000000 7 H 2.417281 0.000000 8 H 4.114852 2.473533 0.000000 9 H 4.151876 2.517213 1.742550 0.000000 10 C 4.484169 4.340985 3.494353 2.803087 0.000000 11 C 4.339966 4.267613 4.078503 2.891139 1.333528 12 O 5.325938 5.521947 5.443370 4.177534 2.364309 13 H 5.359915 5.584686 5.869768 4.462688 3.144034 14 H 3.801569 3.500403 3.805620 2.425948 2.127119 15 H 5.331558 5.382776 4.338517 3.806164 1.089583 16 H 3.917017 3.807339 2.541799 3.068922 2.145045 17 H 5.171853 4.316913 2.333437 2.544412 2.122644 11 12 13 14 15 11 C 0.000000 12 O 1.375402 0.000000 13 H 1.918189 0.966838 0.000000 14 H 1.087833 2.092740 2.161783 0.000000 15 H 2.074125 2.562746 3.495091 3.067356 0.000000 16 H 3.234394 4.402649 5.089337 3.566498 2.574258 17 H 3.246192 4.380267 5.113504 3.629753 2.494002 16 17 16 H 0.000000 17 H 1.744116 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397361 -1.367265 0.392675 2 6 0 1.359382 -0.777420 -0.651168 3 6 0 1.939072 0.589575 -0.377342 4 6 0 1.691610 1.377893 0.669772 5 1 0 0.982362 1.104768 1.446325 6 1 0 2.187006 2.338915 0.781335 7 1 0 2.652831 0.932718 -1.128865 8 1 0 2.204074 -1.472911 -0.768405 9 1 0 0.867663 -0.767859 -1.636383 10 6 0 -0.999338 -0.799233 0.454219 11 6 0 -1.464416 0.232576 -0.251023 12 8 0 -2.774055 0.640786 -0.151323 13 1 0 -2.890656 1.440905 -0.681407 14 1 0 -0.839767 0.805397 -0.932985 15 1 0 -1.694348 -1.299856 1.127664 16 1 0 0.866891 -1.299000 1.386227 17 1 0 0.314357 -2.446125 0.194274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0879552 1.5547067 1.2970101 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 287.0239222264 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.73D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000056 -0.000543 0.000495 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.820479608 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070672 -0.000033002 0.000002046 2 6 -0.000043411 0.000036499 0.000044296 3 6 0.000051981 -0.000062330 -0.000061155 4 6 0.000093676 0.000036086 -0.000072596 5 1 -0.000053699 0.000034565 0.000103817 6 1 -0.000036133 0.000005937 0.000031019 7 1 -0.000013219 0.000027374 0.000008495 8 1 -0.000000269 0.000020205 0.000006906 9 1 0.000015995 0.000020509 -0.000023300 10 6 0.000103558 -0.000042980 -0.000001328 11 6 0.000052212 -0.000020568 0.000029344 12 8 -0.000126059 -0.000025732 0.000013668 13 1 0.000009667 0.000033656 0.000013733 14 1 -0.000002315 -0.000027600 -0.000086031 15 1 0.000016136 0.000045495 0.000003245 16 1 -0.000001440 -0.000016992 0.000007723 17 1 0.000003991 -0.000031122 -0.000019883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126059 RMS 0.000045103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158137 RMS 0.000053644 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -5.39D-06 DEPred=-3.66D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 3.3941D+00 1.2461D-01 Trust test= 1.47D+00 RLast= 4.15D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00212 0.00243 0.00401 0.00936 0.01539 Eigenvalues --- 0.01745 0.02947 0.03317 0.03341 0.03515 Eigenvalues --- 0.04171 0.04955 0.05195 0.05365 0.10092 Eigenvalues --- 0.10122 0.13418 0.13652 0.15708 0.15925 Eigenvalues --- 0.15980 0.16009 0.16167 0.17453 0.21716 Eigenvalues --- 0.21942 0.22190 0.22635 0.25121 0.28580 Eigenvalues --- 0.28754 0.33502 0.34701 0.34807 0.34812 Eigenvalues --- 0.34813 0.34815 0.34827 0.34891 0.35041 Eigenvalues --- 0.39712 0.42133 0.54481 0.65067 0.65705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-1.98375079D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20269 0.12886 -0.55339 0.12451 0.09733 Iteration 1 RMS(Cart)= 0.00341540 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90490 0.00003 -0.00034 0.00025 -0.00009 2.90482 R2 2.85168 0.00007 -0.00030 0.00030 -0.00000 2.85168 R3 2.08064 -0.00002 -0.00002 -0.00005 -0.00007 2.08057 R4 2.07886 0.00001 0.00018 -0.00009 0.00009 2.07895 R5 2.85323 0.00006 -0.00018 0.00013 -0.00005 2.85319 R6 2.07952 0.00001 0.00013 -0.00004 0.00009 2.07961 R7 2.08087 -0.00003 0.00002 -0.00011 -0.00009 2.08078 R8 2.52059 0.00001 -0.00011 0.00006 -0.00005 2.52055 R9 2.06317 0.00001 0.00002 0.00002 0.00004 2.06320 R10 2.05335 -0.00011 -0.00039 0.00021 -0.00018 2.05316 R11 2.05401 -0.00000 0.00004 -0.00005 -0.00001 2.05400 R12 2.52000 -0.00003 -0.00014 0.00007 -0.00007 2.51993 R13 2.05901 -0.00000 -0.00001 -0.00000 -0.00001 2.05900 R14 2.59913 -0.00009 -0.00055 0.00037 -0.00019 2.59895 R15 2.05571 -0.00009 -0.00042 0.00026 -0.00017 2.05554 R16 1.82706 -0.00000 -0.00002 0.00002 -0.00000 1.82705 A1 2.05160 0.00012 -0.00024 0.00033 0.00008 2.05168 A2 1.89874 -0.00007 0.00016 -0.00013 0.00003 1.89876 A3 1.87660 0.00001 -0.00033 0.00030 -0.00003 1.87657 A4 1.91193 0.00000 0.00022 -0.00033 -0.00012 1.91182 A5 1.88249 -0.00009 0.00009 -0.00001 0.00008 1.88257 A6 1.82940 0.00002 0.00015 -0.00020 -0.00006 1.82934 A7 2.05390 0.00012 -0.00017 0.00030 0.00013 2.05402 A8 1.88621 0.00000 -0.00033 0.00027 -0.00007 1.88615 A9 1.90861 -0.00007 0.00021 -0.00021 0.00000 1.90861 A10 1.87216 -0.00008 -0.00028 0.00026 -0.00001 1.87215 A11 1.90271 -0.00000 0.00060 -0.00062 -0.00002 1.90268 A12 1.82651 0.00002 -0.00004 -0.00000 -0.00005 1.82647 A13 2.22211 0.00016 0.00016 0.00014 0.00030 2.22241 A14 1.99404 -0.00008 -0.00023 -0.00000 -0.00023 1.99381 A15 2.06680 -0.00008 0.00004 -0.00015 -0.00011 2.06669 A16 2.13363 0.00001 0.00001 0.00007 0.00008 2.13371 A17 2.11597 -0.00005 -0.00006 -0.00013 -0.00019 2.11578 A18 2.03352 0.00004 0.00006 0.00007 0.00012 2.03364 A19 2.20493 0.00011 -0.00033 0.00040 0.00007 2.20500 A20 2.02933 -0.00008 -0.00002 -0.00017 -0.00019 2.02915 A21 2.04870 -0.00003 0.00033 -0.00024 0.00010 2.04880 A22 2.12162 -0.00004 -0.00022 0.00018 -0.00005 2.12157 A23 2.13970 0.00005 0.00019 -0.00004 0.00014 2.13984 A24 2.02186 -0.00001 0.00003 -0.00012 -0.00010 2.02176 A25 1.89727 -0.00004 -0.00031 0.00019 -0.00012 1.89715 D1 1.30310 0.00006 -0.00216 0.00008 -0.00208 1.30102 D2 -2.85805 0.00004 -0.00293 0.00086 -0.00206 -2.86011 D3 -0.87941 0.00004 -0.00304 0.00089 -0.00215 -0.88156 D4 -0.88159 0.00003 -0.00241 0.00040 -0.00201 -0.88360 D5 1.24045 0.00001 -0.00317 0.00118 -0.00199 1.23846 D6 -3.06410 0.00000 -0.00328 0.00120 -0.00208 -3.06617 D7 -2.85375 0.00003 -0.00248 0.00054 -0.00194 -2.85570 D8 -0.73171 0.00001 -0.00325 0.00132 -0.00193 -0.73364 D9 1.24693 0.00000 -0.00336 0.00135 -0.00201 1.24491 D10 -0.08346 0.00006 0.00486 0.00145 0.00630 -0.07716 D11 3.03452 0.00002 0.00440 0.00101 0.00540 3.03993 D12 2.09467 0.00006 0.00507 0.00123 0.00630 2.10098 D13 -1.07053 0.00002 0.00461 0.00080 0.00540 -1.06513 D14 -2.20676 0.00004 0.00539 0.00082 0.00622 -2.20054 D15 0.91123 -0.00000 0.00493 0.00039 0.00532 0.91655 D16 -0.02695 0.00006 0.00317 0.00138 0.00455 -0.02240 D17 3.09055 0.00002 0.00215 0.00053 0.00269 3.09324 D18 -2.15621 0.00004 0.00395 0.00061 0.00456 -2.15165 D19 0.96129 -0.00000 0.00294 -0.00024 0.00270 0.96399 D20 2.15848 0.00005 0.00385 0.00078 0.00463 2.16311 D21 -1.00721 0.00001 0.00284 -0.00007 0.00277 -1.00444 D22 -0.04096 0.00002 -0.00054 -0.00014 -0.00068 -0.04164 D23 3.11308 -0.00004 -0.00108 -0.00058 -0.00166 3.11143 D24 3.12561 0.00007 0.00051 0.00074 0.00125 3.12686 D25 -0.00353 0.00000 -0.00003 0.00030 0.00027 -0.00326 D26 3.10122 -0.00009 0.00163 -0.00267 -0.00104 3.10017 D27 -0.04572 -0.00003 -0.00124 0.00043 -0.00081 -0.04653 D28 -0.01653 -0.00005 0.00210 -0.00223 -0.00013 -0.01667 D29 3.11972 0.00001 -0.00077 0.00087 0.00010 3.11982 D30 3.06124 0.00000 -0.00254 0.00017 -0.00237 3.05887 D31 -0.07535 -0.00005 0.00014 -0.00273 -0.00259 -0.07794 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.012801 0.001800 NO RMS Displacement 0.003415 0.001200 NO Predicted change in Energy=-9.887186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278565 -0.066123 0.001390 2 6 0 0.204732 -0.129589 1.535467 3 6 0 1.357134 0.452885 2.317971 4 6 0 2.467597 1.007913 1.830242 5 1 0 2.669182 1.060951 0.763939 6 1 0 3.225998 1.423333 2.488776 7 1 0 1.224943 0.420879 3.401267 8 1 0 -0.706836 0.397430 1.855401 9 1 0 0.048201 -1.173006 1.850437 10 6 0 1.220261 -1.019743 -0.692171 11 6 0 2.064678 -1.865944 -0.101325 12 8 0 2.847702 -2.728888 -0.831845 13 1 0 3.437892 -3.199061 -0.227376 14 1 0 2.183334 -1.917036 0.978721 15 1 0 1.184623 -1.025830 -1.781146 16 1 0 0.512401 0.966675 -0.299992 17 1 0 -0.734260 -0.249936 -0.386806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537163 0.000000 3 C 2.607533 1.509841 0.000000 4 C 3.047969 2.549777 1.333815 0.000000 5 H 2.750787 2.843617 2.122788 1.086487 0.000000 6 H 4.134360 3.528231 2.112723 1.086928 1.848358 7 H 3.562578 2.196601 1.091800 2.087322 3.074250 8 H 2.150175 1.100483 2.115896 3.232699 3.609577 9 H 2.167310 1.101102 2.139022 3.257344 3.611174 10 C 1.509043 2.605004 3.353852 3.468401 2.923852 11 C 2.537736 3.025461 3.424993 3.486022 3.111401 12 O 3.792765 4.398388 4.718773 4.603789 4.115978 13 H 4.455220 4.794017 4.913762 4.782666 4.440869 14 H 2.830053 2.723931 2.844771 3.059611 3.024993 15 H 2.217975 3.572584 4.361092 4.338693 3.610544 16 H 1.100992 2.159946 2.798443 2.891779 2.406769 17 H 1.100135 2.142737 3.490516 4.092599 3.824402 6 7 8 9 10 6 H 0.000000 7 H 2.416976 0.000000 8 H 4.113493 2.474272 0.000000 9 H 4.152932 2.516002 1.742520 0.000000 10 C 4.484420 4.339544 3.494596 2.803938 0.000000 11 C 4.344724 4.266481 4.078348 2.890625 1.333490 12 O 5.330157 5.520291 5.443335 4.177632 2.364159 13 H 5.365530 5.582845 5.869538 4.462310 3.143780 14 H 3.811231 3.500441 3.805049 2.423275 2.127093 15 H 5.328963 5.380706 4.339096 3.808085 1.089575 16 H 3.917827 3.808533 2.540924 3.068886 2.144930 17 H 5.172276 4.317171 2.333950 2.543533 2.122735 11 12 13 14 15 11 C 0.000000 12 O 1.375303 0.000000 13 H 1.918022 0.966835 0.000000 14 H 1.087745 2.092520 2.161521 0.000000 15 H 2.074148 2.562696 3.494905 3.067334 0.000000 16 H 3.236164 4.403826 5.090887 3.569721 2.572114 17 H 3.244539 4.378780 5.111713 3.627153 2.495658 16 17 16 H 0.000000 17 H 1.744087 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396615 -1.367059 0.392328 2 6 0 1.358326 -0.777513 -0.651903 3 6 0 1.938368 0.589421 -0.378656 4 6 0 1.695387 1.376276 0.670573 5 1 0 0.989501 1.102202 1.449715 6 1 0 2.192070 2.336683 0.781649 7 1 0 2.649876 0.933159 -1.132066 8 1 0 2.202889 -1.473211 -0.769290 9 1 0 0.866321 -0.768109 -1.636925 10 6 0 -0.999162 -0.797028 0.456208 11 6 0 -1.465575 0.232020 -0.252109 12 8 0 -2.774596 0.641394 -0.150442 13 1 0 -2.891612 1.440532 -0.681908 14 1 0 -0.842721 0.801445 -0.938400 15 1 0 -1.692466 -1.294319 1.133856 16 1 0 0.867310 -1.300604 1.385410 17 1 0 0.311850 -2.445630 0.192842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0888729 1.5533685 1.2968366 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 287.0035656528 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.74D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000046 -0.000263 0.000242 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.820481065 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072860 -0.000018164 0.000005202 2 6 -0.000039876 -0.000007754 0.000015610 3 6 -0.000018493 0.000035461 -0.000016121 4 6 0.000061461 0.000043783 -0.000032206 5 1 -0.000022764 0.000005879 0.000040043 6 1 -0.000010840 -0.000017135 0.000019396 7 1 0.000008536 -0.000002899 0.000003740 8 1 0.000019159 0.000004530 0.000004760 9 1 0.000005707 -0.000002796 -0.000013065 10 6 0.000047404 -0.000013667 0.000009713 11 6 0.000029702 0.000037657 -0.000002074 12 8 -0.000070222 -0.000073447 -0.000004704 13 1 0.000020975 0.000019114 0.000001634 14 1 -0.000000215 -0.000012730 -0.000017302 15 1 0.000020527 0.000029004 -0.000001604 16 1 0.000012229 -0.000009728 0.000002693 17 1 0.000009568 -0.000017106 -0.000015714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073447 RMS 0.000027443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081342 RMS 0.000029535 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.46D-06 DEPred=-9.89D-07 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 3.3941D+00 5.5837D-02 Trust test= 1.47D+00 RLast= 1.86D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00188 0.00243 0.00404 0.00820 0.01551 Eigenvalues --- 0.01808 0.02912 0.03326 0.03391 0.03704 Eigenvalues --- 0.03964 0.04926 0.05071 0.05199 0.10090 Eigenvalues --- 0.10184 0.13430 0.13541 0.15647 0.15851 Eigenvalues --- 0.15949 0.16008 0.16087 0.17450 0.21088 Eigenvalues --- 0.21771 0.21991 0.22304 0.24876 0.28560 Eigenvalues --- 0.28732 0.33135 0.34701 0.34801 0.34812 Eigenvalues --- 0.34813 0.34815 0.34842 0.34899 0.34990 Eigenvalues --- 0.38302 0.42736 0.54652 0.65009 0.66197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-1.33724808D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.58143 -1.37559 -1.58811 1.05786 0.58490 RFO-DIIS coefs: -0.26049 Iteration 1 RMS(Cart)= 0.00320380 RMS(Int)= 0.00001647 Iteration 2 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90482 0.00002 -0.00012 0.00005 -0.00007 2.90475 R2 2.85168 0.00004 0.00052 -0.00045 0.00008 2.85175 R3 2.08057 -0.00001 -0.00002 -0.00005 -0.00007 2.08050 R4 2.07895 -0.00000 -0.00009 0.00012 0.00003 2.07898 R5 2.85319 0.00005 -0.00001 0.00011 0.00010 2.85328 R6 2.07961 -0.00001 -0.00007 0.00002 -0.00005 2.07956 R7 2.08078 -0.00000 -0.00012 0.00008 -0.00004 2.08074 R8 2.52055 0.00003 0.00006 -0.00001 0.00004 2.52059 R9 2.06320 0.00000 0.00006 -0.00002 0.00003 2.06324 R10 2.05316 -0.00004 -0.00002 -0.00011 -0.00013 2.05303 R11 2.05400 -0.00000 -0.00009 0.00006 -0.00003 2.05397 R12 2.51993 -0.00001 0.00008 -0.00015 -0.00007 2.51986 R13 2.05900 0.00000 -0.00003 0.00004 0.00001 2.05901 R14 2.59895 0.00001 0.00019 -0.00025 -0.00006 2.59889 R15 2.05554 -0.00002 0.00009 -0.00008 0.00001 2.05555 R16 1.82705 0.00000 -0.00080 0.00095 0.00015 1.82721 A1 2.05168 0.00007 -0.00015 0.00015 -0.00001 2.05167 A2 1.89876 -0.00003 0.00025 -0.00022 0.00002 1.89879 A3 1.87657 0.00001 -0.00001 0.00035 0.00034 1.87692 A4 1.91182 -0.00001 0.00042 -0.00068 -0.00027 1.91155 A5 1.88257 -0.00005 -0.00020 -0.00001 -0.00020 1.88237 A6 1.82934 0.00001 -0.00035 0.00049 0.00014 1.82948 A7 2.05402 0.00005 -0.00035 0.00023 -0.00012 2.05391 A8 1.88615 0.00001 0.00035 -0.00020 0.00015 1.88630 A9 1.90861 -0.00004 -0.00001 -0.00004 -0.00006 1.90856 A10 1.87215 -0.00005 0.00011 -0.00016 -0.00006 1.87209 A11 1.90268 0.00001 0.00002 -0.00004 -0.00002 1.90266 A12 1.82647 0.00001 -0.00007 0.00021 0.00014 1.82661 A13 2.22241 0.00008 0.00053 -0.00017 0.00036 2.22277 A14 1.99381 -0.00003 -0.00028 0.00018 -0.00009 1.99372 A15 2.06669 -0.00005 -0.00025 -0.00000 -0.00025 2.06643 A16 2.13371 0.00000 0.00000 -0.00002 -0.00001 2.13370 A17 2.11578 -0.00003 -0.00055 0.00021 -0.00034 2.11544 A18 2.03364 0.00002 0.00054 -0.00019 0.00035 2.03399 A19 2.20500 0.00007 0.00044 -0.00015 0.00029 2.20529 A20 2.02915 -0.00005 -0.00043 0.00013 -0.00030 2.02885 A21 2.04880 -0.00003 -0.00003 0.00000 -0.00003 2.04877 A22 2.12157 -0.00002 0.00017 -0.00023 -0.00005 2.12152 A23 2.13984 0.00002 -0.00015 0.00030 0.00016 2.14000 A24 2.02176 -0.00000 -0.00002 -0.00008 -0.00010 2.02166 A25 1.89715 -0.00000 -0.00012 0.00006 -0.00006 1.89709 D1 1.30102 0.00004 -0.00081 -0.00017 -0.00098 1.30003 D2 -2.86011 0.00002 -0.00064 -0.00038 -0.00102 -2.86113 D3 -0.88156 0.00002 -0.00055 -0.00026 -0.00081 -0.88237 D4 -0.88360 0.00002 -0.00148 0.00085 -0.00063 -0.88423 D5 1.23846 0.00001 -0.00131 0.00064 -0.00067 1.23779 D6 -3.06617 0.00001 -0.00122 0.00076 -0.00046 -3.06663 D7 -2.85570 0.00002 -0.00119 0.00021 -0.00098 -2.85668 D8 -0.73364 0.00000 -0.00102 -0.00000 -0.00102 -0.73466 D9 1.24491 0.00000 -0.00093 0.00012 -0.00081 1.24411 D10 -0.07716 0.00003 0.00506 0.00083 0.00588 -0.07127 D11 3.03993 0.00001 0.00368 0.00039 0.00407 3.04399 D12 2.10098 0.00003 0.00564 0.00003 0.00567 2.10665 D13 -1.06513 0.00001 0.00426 -0.00041 0.00386 -1.06127 D14 -2.20054 0.00001 0.00534 0.00026 0.00560 -2.19494 D15 0.91655 -0.00001 0.00396 -0.00018 0.00378 0.92033 D16 -0.02240 0.00002 0.00246 -0.00039 0.00207 -0.02033 D17 3.09324 0.00002 0.00266 -0.00001 0.00265 3.09589 D18 -2.15165 0.00001 0.00216 -0.00016 0.00200 -2.14966 D19 0.96399 0.00001 0.00236 0.00022 0.00258 0.96656 D20 2.16311 0.00001 0.00218 -0.00030 0.00188 2.16498 D21 -1.00444 0.00001 0.00238 0.00008 0.00246 -1.00198 D22 -0.04164 0.00001 0.00027 0.00013 0.00040 -0.04124 D23 3.11143 0.00001 0.00027 0.00037 0.00064 3.11207 D24 3.12686 0.00001 0.00006 -0.00027 -0.00020 3.12665 D25 -0.00326 0.00001 0.00007 -0.00003 0.00003 -0.00323 D26 3.10017 -0.00007 -0.00484 -0.00035 -0.00519 3.09498 D27 -0.04653 -0.00003 -0.00223 -0.00013 -0.00236 -0.04889 D28 -0.01667 -0.00005 -0.00345 0.00009 -0.00335 -0.02002 D29 3.11982 -0.00000 -0.00084 0.00032 -0.00052 3.11930 D30 3.05887 -0.00000 -0.01539 -0.00011 -0.01551 3.04337 D31 -0.07794 -0.00005 -0.01784 -0.00032 -0.01816 -0.09610 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.010241 0.001800 NO RMS Displacement 0.003205 0.001200 NO Predicted change in Energy=-8.589043D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278984 -0.066323 0.001494 2 6 0 0.205199 -0.129482 1.535550 3 6 0 1.357622 0.453449 2.317783 4 6 0 2.467100 1.010621 1.830194 5 1 0 2.667776 1.065806 0.763899 6 1 0 3.225430 1.425406 2.489183 7 1 0 1.226639 0.419287 3.401177 8 1 0 -0.706388 0.397411 1.855547 9 1 0 0.049067 -1.172887 1.850683 10 6 0 1.221848 -1.019035 -0.691815 11 6 0 2.062863 -1.868635 -0.101076 12 8 0 2.842704 -2.734274 -0.831755 13 1 0 3.440746 -3.196747 -0.228935 14 1 0 2.179306 -1.922455 0.979084 15 1 0 1.188798 -1.022391 -1.780890 16 1 0 0.511956 0.966554 -0.300147 17 1 0 -0.733501 -0.251395 -0.387029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537128 0.000000 3 C 2.607454 1.509892 0.000000 4 C 3.048246 2.550067 1.333838 0.000000 5 H 2.751237 2.844019 2.122743 1.086417 0.000000 6 H 4.134658 3.528298 2.112530 1.086912 1.848485 7 H 3.562543 2.196599 1.091818 2.087201 3.074101 8 H 2.150238 1.100457 2.115879 3.232289 3.608799 9 H 2.167221 1.101081 2.139034 3.258068 3.612545 10 C 1.509083 2.605002 3.353255 3.468528 2.925128 11 C 2.537927 3.025576 3.426415 3.490462 3.118500 12 O 3.792747 4.398353 4.720872 4.609912 4.125205 13 H 4.455266 4.794819 4.914174 4.784344 4.444385 14 H 2.830571 2.724244 2.848192 3.067597 3.035558 15 H 2.217819 3.572608 4.359556 4.336718 3.608863 16 H 1.100953 2.159902 2.798569 2.891865 2.406160 17 H 1.100150 2.142973 3.490790 4.092995 3.824702 6 7 8 9 10 6 H 0.000000 7 H 2.416439 0.000000 8 H 4.113085 2.475085 0.000000 9 H 4.153082 2.515099 1.742577 0.000000 10 C 4.484237 4.338361 3.494778 2.804172 0.000000 11 C 4.348760 4.266103 4.078246 2.889429 1.333453 12 O 5.336483 5.520356 5.442895 4.175861 2.364064 13 H 5.366454 5.581728 5.870415 4.463665 3.143278 14 H 3.818763 3.501123 3.804891 2.420631 2.127157 15 H 5.326641 5.379004 4.339499 3.809194 1.089582 16 H 3.918399 3.809209 2.540729 3.068802 2.144742 17 H 5.172756 4.317693 2.334703 2.543407 2.122630 11 12 13 14 15 11 C 0.000000 12 O 1.375273 0.000000 13 H 1.918018 0.966917 0.000000 14 H 1.087751 2.092436 2.162027 0.000000 15 H 2.074100 2.562578 3.493946 3.067357 0.000000 16 H 3.237783 4.405806 5.090773 3.572515 2.570335 17 H 3.242975 4.376267 5.111207 3.625349 2.496501 16 17 16 H 0.000000 17 H 1.744165 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395703 -1.366624 0.392124 2 6 0 1.356878 -0.777853 -0.652986 3 6 0 1.938837 0.588320 -0.379726 4 6 0 1.699922 1.374362 0.671074 5 1 0 0.996545 1.100022 1.452291 6 1 0 2.197610 2.334370 0.780933 7 1 0 2.647918 0.932628 -1.135188 8 1 0 2.200521 -1.474398 -0.771724 9 1 0 0.863615 -0.767321 -1.637344 10 6 0 -0.998929 -0.794003 0.458747 11 6 0 -1.466674 0.232599 -0.252167 12 8 0 -2.776229 0.640416 -0.151536 13 1 0 -2.890961 1.446045 -0.673768 14 1 0 -0.845330 0.799598 -0.941838 15 1 0 -1.690755 -1.288447 1.139989 16 1 0 0.867883 -1.301742 1.384562 17 1 0 0.308356 -2.444881 0.191971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0917484 1.5513327 1.2963159 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 286.9735172111 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.74D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000054 -0.000283 0.000321 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.820482163 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012194 0.000001658 0.000000769 2 6 0.000000245 0.000011716 -0.000008576 3 6 0.000009480 -0.000021094 0.000007763 4 6 -0.000015159 -0.000017648 0.000006822 5 1 0.000006034 0.000007784 -0.000002836 6 1 0.000004367 0.000010036 -0.000006273 7 1 -0.000009115 0.000008552 -0.000005274 8 1 -0.000007752 -0.000002480 -0.000001762 9 1 -0.000000374 0.000002219 0.000007267 10 6 -0.000010114 0.000009979 -0.000008487 11 6 -0.000014988 0.000020690 0.000025252 12 8 0.000055388 -0.000057226 0.000013231 13 1 -0.000027734 0.000022106 -0.000033780 14 1 -0.000002370 0.000000674 0.000001724 15 1 0.000006344 -0.000005741 -0.000000174 16 1 -0.000004550 0.000005058 -0.000004013 17 1 -0.000001895 0.000003715 0.000008346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057226 RMS 0.000015863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050359 RMS 0.000009830 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -1.10D-06 DEPred=-8.59D-08 R= 1.28D+01 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 3.3941D+00 8.4733D-02 Trust test= 1.28D+01 RLast= 2.82D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00182 0.00249 0.00284 0.00834 0.01565 Eigenvalues --- 0.01777 0.02829 0.03324 0.03363 0.03627 Eigenvalues --- 0.03977 0.04659 0.05059 0.05205 0.10063 Eigenvalues --- 0.10108 0.13428 0.13687 0.15650 0.15864 Eigenvalues --- 0.15970 0.16012 0.16110 0.17452 0.20803 Eigenvalues --- 0.21875 0.21976 0.22355 0.24868 0.28607 Eigenvalues --- 0.28753 0.33197 0.34476 0.34790 0.34812 Eigenvalues --- 0.34813 0.34816 0.34825 0.34868 0.34959 Eigenvalues --- 0.36210 0.44158 0.55083 0.64939 0.66233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-4.15771059D-08. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.94593 0.25198 -0.29269 0.10314 -0.00874 RFO-DIIS coefs: 0.00039 0.00000 Iteration 1 RMS(Cart)= 0.00025663 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90475 0.00000 0.00003 -0.00004 -0.00001 2.90474 R2 2.85175 0.00001 0.00002 0.00000 0.00002 2.85177 R3 2.08050 0.00000 -0.00000 0.00002 0.00001 2.08051 R4 2.07898 -0.00000 -0.00001 0.00000 -0.00000 2.07898 R5 2.85328 -0.00001 -0.00000 -0.00002 -0.00002 2.85326 R6 2.07956 0.00000 0.00001 0.00000 0.00001 2.07957 R7 2.08074 0.00000 -0.00002 0.00003 0.00001 2.08075 R8 2.52059 -0.00000 0.00001 -0.00001 0.00000 2.52059 R9 2.06324 -0.00000 0.00001 -0.00002 -0.00001 2.06323 R10 2.05303 0.00000 0.00003 -0.00003 -0.00000 2.05303 R11 2.05397 0.00000 -0.00001 0.00002 0.00001 2.05398 R12 2.51986 0.00001 0.00001 0.00001 0.00002 2.51988 R13 2.05901 0.00000 -0.00000 0.00000 0.00000 2.05901 R14 2.59889 0.00005 -0.00000 0.00012 0.00012 2.59901 R15 2.05555 0.00000 0.00003 -0.00003 -0.00001 2.05555 R16 1.82721 -0.00005 0.00004 -0.00016 -0.00012 1.82709 A1 2.05167 0.00001 0.00002 0.00003 0.00005 2.05172 A2 1.89879 -0.00000 -0.00002 0.00006 0.00004 1.89882 A3 1.87692 -0.00001 0.00005 -0.00017 -0.00012 1.87680 A4 1.91155 -0.00000 -0.00001 0.00006 0.00004 1.91159 A5 1.88237 0.00000 -0.00002 0.00003 0.00001 1.88238 A6 1.82948 -0.00000 -0.00001 -0.00002 -0.00003 1.82945 A7 2.05391 0.00000 0.00001 -0.00000 0.00001 2.05392 A8 1.88630 -0.00000 0.00004 -0.00007 -0.00003 1.88627 A9 1.90856 0.00001 -0.00003 0.00009 0.00006 1.90862 A10 1.87209 0.00000 0.00006 -0.00004 0.00002 1.87211 A11 1.90266 -0.00001 -0.00010 0.00007 -0.00003 1.90263 A12 1.82661 -0.00000 0.00001 -0.00005 -0.00004 1.82656 A13 2.22277 -0.00001 0.00000 -0.00002 -0.00001 2.22275 A14 1.99372 -0.00000 0.00001 -0.00003 -0.00002 1.99370 A15 2.06643 0.00001 -0.00001 0.00005 0.00003 2.06646 A16 2.13370 0.00000 -0.00000 0.00003 0.00003 2.13373 A17 2.11544 0.00001 -0.00002 0.00007 0.00005 2.11549 A18 2.03399 -0.00001 0.00002 -0.00010 -0.00007 2.03391 A19 2.20529 0.00000 0.00003 0.00000 0.00003 2.20532 A20 2.02885 0.00000 -0.00001 0.00003 0.00002 2.02887 A21 2.04877 -0.00001 -0.00001 -0.00004 -0.00006 2.04871 A22 2.12152 -0.00000 0.00002 -0.00004 -0.00001 2.12150 A23 2.14000 -0.00000 -0.00001 0.00001 0.00000 2.14001 A24 2.02166 0.00000 -0.00001 0.00003 0.00001 2.02167 A25 1.89709 0.00001 0.00001 0.00003 0.00003 1.89713 D1 1.30003 0.00000 -0.00015 0.00024 0.00009 1.30012 D2 -2.86113 0.00000 -0.00003 0.00013 0.00010 -2.86104 D3 -0.88237 0.00000 -0.00001 0.00007 0.00007 -0.88230 D4 -0.88423 -0.00001 -0.00013 0.00009 -0.00004 -0.88427 D5 1.23779 -0.00000 -0.00000 -0.00003 -0.00003 1.23776 D6 -3.06663 -0.00000 0.00002 -0.00008 -0.00007 -3.06670 D7 -2.85668 0.00000 -0.00013 0.00017 0.00003 -2.85664 D8 -0.73466 0.00000 -0.00000 0.00005 0.00004 -0.73461 D9 1.24411 0.00000 0.00002 -0.00001 0.00001 1.24412 D10 -0.07127 -0.00000 0.00000 0.00001 0.00001 -0.07126 D11 3.04399 -0.00001 -0.00002 -0.00008 -0.00010 3.04389 D12 2.10665 0.00000 -0.00002 0.00017 0.00014 2.10679 D13 -1.06127 0.00000 -0.00005 0.00007 0.00003 -1.06124 D14 -2.19494 0.00000 -0.00006 0.00019 0.00013 -2.19481 D15 0.92033 0.00000 -0.00008 0.00010 0.00002 0.92035 D16 -0.02033 -0.00000 -0.00007 -0.00019 -0.00026 -0.02059 D17 3.09589 -0.00001 -0.00040 -0.00019 -0.00060 3.09529 D18 -2.14966 0.00000 -0.00018 -0.00006 -0.00024 -2.14990 D19 0.96656 -0.00001 -0.00052 -0.00007 -0.00058 0.96598 D20 2.16498 0.00001 -0.00018 -0.00001 -0.00019 2.16479 D21 -1.00198 -0.00000 -0.00052 -0.00001 -0.00053 -1.00251 D22 -0.04124 0.00000 -0.00010 0.00004 -0.00006 -0.04130 D23 3.11207 -0.00001 -0.00031 0.00000 -0.00030 3.11176 D24 3.12665 0.00001 0.00025 0.00005 0.00030 3.12695 D25 -0.00323 -0.00000 0.00004 0.00001 0.00005 -0.00318 D26 3.09498 -0.00000 -0.00023 -0.00000 -0.00023 3.09475 D27 -0.04889 -0.00000 -0.00010 0.00003 -0.00008 -0.04896 D28 -0.02002 -0.00000 -0.00021 0.00009 -0.00012 -0.02014 D29 3.11930 -0.00000 -0.00008 0.00012 0.00004 3.11934 D30 3.04337 -0.00000 -0.00078 0.00001 -0.00077 3.04260 D31 -0.09610 -0.00000 -0.00090 -0.00001 -0.00091 -0.09701 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001093 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-2.015411D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5091 -DE/DX = 0.0 ! ! R3 R(1,16) 1.101 -DE/DX = 0.0 ! ! R4 R(1,17) 1.1001 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1005 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1011 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3338 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0864 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3335 -DE/DX = 0.0 ! ! R13 R(10,15) 1.0896 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3753 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9669 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 117.5522 -DE/DX = 0.0 ! ! A2 A(2,1,16) 108.7924 -DE/DX = 0.0 ! ! A3 A(2,1,17) 107.5393 -DE/DX = 0.0 ! ! A4 A(10,1,16) 109.5237 -DE/DX = 0.0 ! ! A5 A(10,1,17) 107.8518 -DE/DX = 0.0 ! ! A6 A(16,1,17) 104.8217 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6802 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.077 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.3522 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.2628 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.0144 -DE/DX = 0.0 ! ! A12 A(8,2,9) 104.6568 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.3551 -DE/DX = 0.0 ! ! A14 A(2,3,7) 114.2318 -DE/DX = 0.0 ! ! A15 A(4,3,7) 118.3979 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.2521 -DE/DX = 0.0 ! ! A17 A(3,4,6) 121.2057 -DE/DX = 0.0 ! ! A18 A(5,4,6) 116.539 -DE/DX = 0.0 ! ! A19 A(1,10,11) 126.3537 -DE/DX = 0.0 ! ! A20 A(1,10,15) 116.2445 -DE/DX = 0.0 ! ! A21 A(11,10,15) 117.3856 -DE/DX = 0.0 ! ! A22 A(10,11,12) 121.554 -DE/DX = 0.0 ! ! A23 A(10,11,14) 122.6132 -DE/DX = 0.0 ! ! A24 A(12,11,14) 115.8327 -DE/DX = 0.0 ! ! A25 A(11,12,13) 108.6955 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 74.4863 -DE/DX = 0.0 ! ! D2 D(10,1,2,8) -163.9309 -DE/DX = 0.0 ! ! D3 D(10,1,2,9) -50.5561 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -50.6627 -DE/DX = 0.0 ! ! D5 D(16,1,2,8) 70.9201 -DE/DX = 0.0 ! ! D6 D(16,1,2,9) -175.7051 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -163.6756 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -42.0928 -DE/DX = 0.0 ! ! D9 D(17,1,2,9) 71.2821 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -4.0837 -DE/DX = 0.0 ! ! D11 D(2,1,10,15) 174.408 -DE/DX = 0.0 ! ! D12 D(16,1,10,11) 120.702 -DE/DX = 0.0 ! ! D13 D(16,1,10,15) -60.8063 -DE/DX = 0.0 ! ! D14 D(17,1,10,11) -125.7608 -DE/DX = 0.0 ! ! D15 D(17,1,10,15) 52.7309 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.1651 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 177.3813 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -123.1662 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) 55.3801 -DE/DX = 0.0 ! ! D20 D(9,2,3,4) 124.0444 -DE/DX = 0.0 ! ! D21 D(9,2,3,7) -57.4093 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -2.3628 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) 178.3082 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) 179.1441 -DE/DX = 0.0 ! ! D25 D(7,3,4,6) -0.1848 -DE/DX = 0.0 ! ! D26 D(1,10,11,12) 177.3293 -DE/DX = 0.0 ! ! D27 D(1,10,11,14) -2.8009 -DE/DX = 0.0 ! ! D28 D(15,10,11,12) -1.1471 -DE/DX = 0.0 ! ! D29 D(15,10,11,14) 178.7227 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 174.3721 -DE/DX = 0.0 ! ! D31 D(14,11,12,13) -5.5061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278984 -0.066323 0.001494 2 6 0 0.205199 -0.129482 1.535550 3 6 0 1.357622 0.453449 2.317783 4 6 0 2.467100 1.010621 1.830194 5 1 0 2.667776 1.065806 0.763899 6 1 0 3.225430 1.425406 2.489183 7 1 0 1.226639 0.419287 3.401177 8 1 0 -0.706388 0.397411 1.855547 9 1 0 0.049067 -1.172887 1.850683 10 6 0 1.221848 -1.019035 -0.691815 11 6 0 2.062863 -1.868635 -0.101076 12 8 0 2.842704 -2.734274 -0.831755 13 1 0 3.440746 -3.196747 -0.228935 14 1 0 2.179306 -1.922455 0.979084 15 1 0 1.188798 -1.022391 -1.780890 16 1 0 0.511956 0.966554 -0.300147 17 1 0 -0.733501 -0.251395 -0.387029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537128 0.000000 3 C 2.607454 1.509892 0.000000 4 C 3.048246 2.550067 1.333838 0.000000 5 H 2.751237 2.844019 2.122743 1.086417 0.000000 6 H 4.134658 3.528298 2.112530 1.086912 1.848485 7 H 3.562543 2.196599 1.091818 2.087201 3.074101 8 H 2.150238 1.100457 2.115879 3.232289 3.608799 9 H 2.167221 1.101081 2.139034 3.258068 3.612545 10 C 1.509083 2.605002 3.353255 3.468528 2.925128 11 C 2.537927 3.025576 3.426415 3.490462 3.118500 12 O 3.792747 4.398353 4.720872 4.609912 4.125205 13 H 4.455266 4.794819 4.914174 4.784344 4.444385 14 H 2.830571 2.724244 2.848192 3.067597 3.035558 15 H 2.217819 3.572608 4.359556 4.336718 3.608863 16 H 1.100953 2.159902 2.798569 2.891865 2.406160 17 H 1.100150 2.142973 3.490790 4.092995 3.824702 6 7 8 9 10 6 H 0.000000 7 H 2.416439 0.000000 8 H 4.113085 2.475085 0.000000 9 H 4.153082 2.515099 1.742577 0.000000 10 C 4.484237 4.338361 3.494778 2.804172 0.000000 11 C 4.348760 4.266103 4.078246 2.889429 1.333453 12 O 5.336483 5.520356 5.442895 4.175861 2.364064 13 H 5.366454 5.581728 5.870415 4.463665 3.143278 14 H 3.818763 3.501123 3.804891 2.420631 2.127157 15 H 5.326641 5.379004 4.339499 3.809194 1.089582 16 H 3.918399 3.809209 2.540729 3.068802 2.144742 17 H 5.172756 4.317693 2.334703 2.543407 2.122630 11 12 13 14 15 11 C 0.000000 12 O 1.375273 0.000000 13 H 1.918018 0.966917 0.000000 14 H 1.087751 2.092436 2.162027 0.000000 15 H 2.074100 2.562578 3.493946 3.067357 0.000000 16 H 3.237783 4.405806 5.090773 3.572515 2.570335 17 H 3.242975 4.376267 5.111207 3.625349 2.496501 16 17 16 H 0.000000 17 H 1.744165 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395703 -1.366624 0.392124 2 6 0 1.356878 -0.777853 -0.652986 3 6 0 1.938837 0.588320 -0.379726 4 6 0 1.699922 1.374362 0.671074 5 1 0 0.996545 1.100022 1.452291 6 1 0 2.197610 2.334370 0.780933 7 1 0 2.647918 0.932628 -1.135188 8 1 0 2.200521 -1.474398 -0.771724 9 1 0 0.863615 -0.767321 -1.637344 10 6 0 -0.998929 -0.794003 0.458747 11 6 0 -1.466674 0.232599 -0.252167 12 8 0 -2.776229 0.640416 -0.151536 13 1 0 -2.890961 1.446045 -0.673768 14 1 0 -0.845330 0.799598 -0.941838 15 1 0 -1.690755 -1.288447 1.139989 16 1 0 0.867883 -1.301742 1.384562 17 1 0 0.308356 -2.444881 0.191971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0917484 1.5513327 1.2963159 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16631 -10.22731 -10.18792 -10.18658 -10.18563 Alpha occ. eigenvalues -- -10.17253 -10.16545 -1.04189 -0.80617 -0.75556 Alpha occ. eigenvalues -- -0.70475 -0.64281 -0.55912 -0.53714 -0.52474 Alpha occ. eigenvalues -- -0.47198 -0.43922 -0.43194 -0.41226 -0.38565 Alpha occ. eigenvalues -- -0.37089 -0.35581 -0.35058 -0.33918 -0.32316 Alpha occ. eigenvalues -- -0.25190 -0.20747 Alpha virt. eigenvalues -- 0.02711 0.05193 0.06641 0.09818 0.12551 Alpha virt. eigenvalues -- 0.14045 0.14823 0.17827 0.17922 0.19068 Alpha virt. eigenvalues -- 0.19839 0.20308 0.21705 0.24800 0.30398 Alpha virt. eigenvalues -- 0.32778 0.36991 0.42808 0.48783 0.52704 Alpha virt. eigenvalues -- 0.53828 0.55962 0.58144 0.61242 0.61361 Alpha virt. eigenvalues -- 0.63612 0.64561 0.65568 0.66971 0.68976 Alpha virt. eigenvalues -- 0.71447 0.72231 0.77711 0.79930 0.85455 Alpha virt. eigenvalues -- 0.85767 0.86824 0.87947 0.90566 0.91086 Alpha virt. eigenvalues -- 0.91932 0.93401 0.94764 0.95886 0.96940 Alpha virt. eigenvalues -- 0.97412 1.00120 1.02498 1.11920 1.12520 Alpha virt. eigenvalues -- 1.18423 1.22327 1.24410 1.38701 1.40466 Alpha virt. eigenvalues -- 1.43692 1.48447 1.53515 1.53975 1.60431 Alpha virt. eigenvalues -- 1.70274 1.75571 1.77043 1.77951 1.80591 Alpha virt. eigenvalues -- 1.86970 1.90324 1.93191 1.94903 1.96742 Alpha virt. eigenvalues -- 1.98250 2.08146 2.11029 2.14826 2.24769 Alpha virt. eigenvalues -- 2.26377 2.30249 2.31127 2.35908 2.40400 Alpha virt. eigenvalues -- 2.41338 2.46034 2.50046 2.51374 2.53411 Alpha virt. eigenvalues -- 2.60029 2.79648 2.81994 2.88603 2.93636 Alpha virt. eigenvalues -- 3.03399 3.77669 4.12093 4.14806 4.23488 Alpha virt. eigenvalues -- 4.29098 4.40680 4.57412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995854 0.368348 -0.038575 -0.006771 0.004962 -0.000066 2 C 0.368348 5.047249 0.387198 -0.046168 -0.014395 0.005642 3 C -0.038575 0.387198 4.787246 0.695057 -0.030442 -0.025905 4 C -0.006771 -0.046168 0.695057 5.010122 0.365626 0.364109 5 H 0.004962 -0.014395 -0.030442 0.365626 0.556419 -0.043071 6 H -0.000066 0.005642 -0.025905 0.364109 -0.043071 0.574836 7 H 0.004339 -0.053033 0.366200 -0.048973 0.006046 -0.009300 8 H -0.031285 0.364078 -0.036359 0.000591 0.000082 -0.000169 9 H -0.038159 0.358282 -0.040484 0.000643 0.000064 -0.000166 10 C 0.388224 -0.038585 -0.001022 -0.003182 0.004387 0.000078 11 C -0.024488 -0.009803 -0.002317 -0.003137 0.002824 0.000052 12 O 0.002433 -0.000024 0.000027 0.000030 -0.000088 -0.000001 13 H -0.000245 0.000013 0.000003 -0.000000 -0.000004 0.000000 14 H -0.009521 0.004527 0.003915 0.003807 -0.000206 0.000035 15 H -0.046136 0.004173 -0.000057 -0.000034 0.000056 0.000000 16 H 0.362276 -0.037534 -0.007476 0.004982 -0.000397 -0.000103 17 H 0.366347 -0.031330 0.004907 0.000162 0.000069 -0.000000 7 8 9 10 11 12 1 C 0.004339 -0.031285 -0.038159 0.388224 -0.024488 0.002433 2 C -0.053033 0.364078 0.358282 -0.038585 -0.009803 -0.000024 3 C 0.366200 -0.036359 -0.040484 -0.001022 -0.002317 0.000027 4 C -0.048973 0.000591 0.000643 -0.003182 -0.003137 0.000030 5 H 0.006046 0.000082 0.000064 0.004387 0.002824 -0.000088 6 H -0.009300 -0.000169 -0.000166 0.000078 0.000052 -0.000001 7 H 0.615795 -0.001575 -0.000870 -0.000009 -0.000068 -0.000000 8 H -0.001575 0.600090 -0.038608 0.004265 0.000240 -0.000000 9 H -0.000870 -0.038608 0.612083 -0.005092 0.004765 -0.000079 10 C -0.000009 0.004265 -0.005092 4.944805 0.673472 -0.044610 11 C -0.000068 0.000240 0.004765 0.673472 4.699425 0.270345 12 O -0.000000 -0.000000 -0.000079 -0.044610 0.270345 8.175614 13 H -0.000000 -0.000000 0.000012 0.006618 -0.021918 0.239655 14 H 0.000058 0.000106 -0.000112 -0.057679 0.355248 -0.045994 15 H 0.000003 -0.000124 0.000052 0.353981 -0.041281 -0.002504 16 H 0.000059 -0.002092 0.006664 -0.042645 -0.000367 -0.000010 17 H -0.000146 -0.006137 -0.003404 -0.038840 0.000420 -0.000016 13 14 15 16 17 1 C -0.000245 -0.009521 -0.046136 0.362276 0.366347 2 C 0.000013 0.004527 0.004173 -0.037534 -0.031330 3 C 0.000003 0.003915 -0.000057 -0.007476 0.004907 4 C -0.000000 0.003807 -0.000034 0.004982 0.000162 5 H -0.000004 -0.000206 0.000056 -0.000397 0.000069 6 H 0.000000 0.000035 0.000000 -0.000103 -0.000000 7 H -0.000000 0.000058 0.000003 0.000059 -0.000146 8 H -0.000000 0.000106 -0.000124 -0.002092 -0.006137 9 H 0.000012 -0.000112 0.000052 0.006664 -0.003404 10 C 0.006618 -0.057679 0.353981 -0.042645 -0.038840 11 C -0.021918 0.355248 -0.041281 -0.000367 0.000420 12 O 0.239655 -0.045994 -0.002504 -0.000010 -0.000016 13 H 0.377780 -0.008803 -0.000051 0.000006 0.000002 14 H -0.008803 0.617030 0.006789 0.000057 -0.000047 15 H -0.000051 0.006789 0.601486 -0.000750 -0.002475 16 H 0.000006 0.000057 -0.000750 0.616201 -0.044659 17 H 0.000002 -0.000047 -0.002475 -0.044659 0.613095 Mulliken charges: 1 1 C -0.297536 2 C -0.308638 3 C -0.061916 4 C -0.336864 5 H 0.148067 6 H 0.134029 7 H 0.121471 8 H 0.146899 9 H 0.144408 10 C -0.144165 11 C 0.096589 12 O -0.594777 13 H 0.406931 14 H 0.130791 15 H 0.126872 16 H 0.145788 17 H 0.142051 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009697 2 C -0.017332 3 C 0.059555 4 C -0.054768 10 C -0.017293 11 C 0.227380 12 O -0.187846 Electronic spatial extent (au): = 960.0531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6416 Y= 0.9100 Z= -1.2420 Tot= 1.6681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7821 YY= -39.3890 ZZ= -41.9449 XY= -3.7481 XZ= 1.3507 YZ= -2.4160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4101 YY= 2.9830 ZZ= 0.4271 XY= -3.7481 XZ= 1.3507 YZ= -2.4160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5944 YYY= 8.4359 ZZZ= -2.1857 XYY= -10.2167 XXY= 12.9085 XXZ= -11.5651 XZZ= -5.9604 YZZ= 2.6304 YYZ= -1.5659 XYZ= 7.0935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -813.6910 YYYY= -302.5613 ZZZZ= -139.1282 XXXY= -41.2832 XXXZ= 11.6414 YYYX= -21.1577 YYYZ= -3.5994 ZZZX= 3.1665 ZZZY= -3.9634 XXYY= -149.1067 XXZZ= -147.5127 YYZZ= -73.9621 XXYZ= -19.1599 YYXZ= 9.4367 ZZXY= -6.0133 N-N= 2.869735172111D+02 E-N=-1.293940384954D+03 KE= 3.068416176032D+02 B after Tr= 0.030062 -0.083512 -0.005547 Rot= 0.998847 -0.006214 0.023639 -0.041318 Ang= -5.50 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,2,B7,1,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 C,1,B9,2,A8,3,D7,0 C,10,B10,1,A9,2,D8,0 O,11,B11,10,A10,1,D9,0 H,12,B12,11,A11,10,D10,0 H,11,B13,10,A12,1,D11,0 H,10,B14,1,A13,2,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.53712772 B2=1.50989244 B3=1.3338377 B4=1.08641675 B5=1.08691237 B6=1.09181826 B7=1.10045737 B8=1.10108141 B9=1.50908288 B10=1.33345278 B11=1.37527294 B12=0.96691729 B13=1.08775126 B14=1.08958189 B15=1.10095322 B16=1.10014969 A1=117.68018393 A2=127.35512886 A3=122.2520611 A4=121.20573791 A5=114.2317722 A6=108.07698829 A7=109.35220076 A8=117.55221693 A9=126.35370588 A10=121.55403528 A11=108.6955242 A12=122.61315493 A13=116.24453303 A14=108.79239936 A15=107.53933973 D1=-1.16505521 D2=-2.36282383 D3=178.30823955 D4=177.38125812 D5=121.58274879 D6=-125.04237877 D7=74.48631871 D8=-4.08367571 D9=177.32929055 D10=174.37208255 D11=-2.80092922 D12=174.40798707 D13=-50.66268879 D14=-163.67555255 1\1\GINC-COMPUTE-2-48\FOpt\RB3LYP\6-31G(d)\C6H10O1\AVANAARTSEN\12-Apr- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H10O\\0,1\C,0. 2789841327,-0.066322735,0.0014941497\C,0.2051992807,-0.1294817337,1.53 55503294\C,1.3576224726,0.4534489708,2.3177828826\C,2.4670996814,1.010 6208959,1.8301941529\H,2.6677761451,1.0658057317,0.7638991921\H,3.2254 300069,1.4254064606,2.4891831964\H,1.2266387304,0.4192866762,3.4011772 323\H,-0.7063883857,0.3974112182,1.855547459\H,0.0490670339,-1.1728869 678,1.8506828575\C,1.2218481474,-1.0190354478,-0.6918146447\C,2.062862 5493,-1.8686348947,-0.1010762378\O,2.8427039456,-2.7342740692,-0.83175 52892\H,3.4407463143,-3.1967474171,-0.2289346109\H,2.1793057889,-1.922 4553345,0.9790844569\H,1.1887980333,-1.0223914229,-1.7808899959\H,0.51 19555682,0.9665543066,-0.3001468971\H,-0.7335014271,-0.2513949938,-0.3 870294653\\Version=ES64L-G16RevB.01\State=1-A\HF=-309.8204822\RMSD=8.1 94e-09\RMSF=1.586e-05\Dipole=0.0974034,-0.1707412,0.626144\Quadrupole= 1.8914224,-0.0085599,-1.8828625,-2.359501,1.1731483,-2.6867693\PG=C01 [X(C6H10O1)]\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 22 minutes 34.9 seconds. Elapsed time: 0 days 0 hours 22 minutes 33.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:15:18 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" ------ C6H10O ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2789841327,-0.066322735,0.0014941497 C,0,0.2051992807,-0.1294817337,1.5355503294 C,0,1.3576224726,0.4534489708,2.3177828826 C,0,2.4670996814,1.0106208959,1.8301941529 H,0,2.6677761451,1.0658057317,0.7638991921 H,0,3.2254300069,1.4254064606,2.4891831964 H,0,1.2266387304,0.4192866762,3.4011772323 H,0,-0.7063883857,0.3974112182,1.855547459 H,0,0.0490670339,-1.1728869678,1.8506828575 C,0,1.2218481474,-1.0190354478,-0.6918146447 C,0,2.0628625493,-1.8686348947,-0.1010762378 O,0,2.8427039456,-2.7342740692,-0.8317552892 H,0,3.4407463143,-3.1967474171,-0.2289346109 H,0,2.1793057889,-1.9224553345,0.9790844569 H,0,1.1887980333,-1.0223914229,-1.7808899959 H,0,0.5119555682,0.9665543066,-0.3001468971 H,0,-0.7335014271,-0.2513949938,-0.3870294653 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5091 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.101 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.1001 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1005 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1011 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3338 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0918 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0864 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3335 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.0896 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3753 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0878 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9669 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 117.5522 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 108.7924 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 107.5393 calculate D2E/DX2 analytically ! ! A4 A(10,1,16) 109.5237 calculate D2E/DX2 analytically ! ! A5 A(10,1,17) 107.8518 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 104.8217 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.6802 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.077 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.3522 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.2628 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.0144 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 104.6568 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 127.3551 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 114.2318 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 118.3979 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.2521 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 121.2057 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 116.539 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 126.3537 calculate D2E/DX2 analytically ! ! A20 A(1,10,15) 116.2445 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 117.3856 calculate D2E/DX2 analytically ! ! A22 A(10,11,12) 121.554 calculate D2E/DX2 analytically ! ! A23 A(10,11,14) 122.6132 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 115.8327 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 108.6955 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 74.4863 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,8) -163.9309 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,9) -50.5561 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -50.6627 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,8) 70.9201 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,9) -175.7051 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -163.6756 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) -42.0928 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,9) 71.2821 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,11) -4.0837 calculate D2E/DX2 analytically ! ! D11 D(2,1,10,15) 174.408 calculate D2E/DX2 analytically ! ! D12 D(16,1,10,11) 120.702 calculate D2E/DX2 analytically ! ! D13 D(16,1,10,15) -60.8063 calculate D2E/DX2 analytically ! ! D14 D(17,1,10,11) -125.7608 calculate D2E/DX2 analytically ! ! D15 D(17,1,10,15) 52.7309 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -1.1651 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 177.3813 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -123.1662 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,7) 55.3801 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,4) 124.0444 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,7) -57.4093 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -2.3628 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,6) 178.3082 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,5) 179.1441 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,6) -0.1848 calculate D2E/DX2 analytically ! ! D26 D(1,10,11,12) 177.3293 calculate D2E/DX2 analytically ! ! D27 D(1,10,11,14) -2.8009 calculate D2E/DX2 analytically ! ! D28 D(15,10,11,12) -1.1471 calculate D2E/DX2 analytically ! ! D29 D(15,10,11,14) 178.7227 calculate D2E/DX2 analytically ! ! D30 D(10,11,12,13) 174.3721 calculate D2E/DX2 analytically ! ! D31 D(14,11,12,13) -5.5061 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278984 -0.066323 0.001494 2 6 0 0.205199 -0.129482 1.535550 3 6 0 1.357622 0.453449 2.317783 4 6 0 2.467100 1.010621 1.830194 5 1 0 2.667776 1.065806 0.763899 6 1 0 3.225430 1.425406 2.489183 7 1 0 1.226639 0.419287 3.401177 8 1 0 -0.706388 0.397411 1.855547 9 1 0 0.049067 -1.172887 1.850683 10 6 0 1.221848 -1.019035 -0.691815 11 6 0 2.062863 -1.868635 -0.101076 12 8 0 2.842704 -2.734274 -0.831755 13 1 0 3.440746 -3.196747 -0.228935 14 1 0 2.179306 -1.922455 0.979084 15 1 0 1.188798 -1.022391 -1.780890 16 1 0 0.511956 0.966554 -0.300147 17 1 0 -0.733501 -0.251395 -0.387029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537128 0.000000 3 C 2.607454 1.509892 0.000000 4 C 3.048246 2.550067 1.333838 0.000000 5 H 2.751237 2.844019 2.122743 1.086417 0.000000 6 H 4.134658 3.528298 2.112530 1.086912 1.848485 7 H 3.562543 2.196599 1.091818 2.087201 3.074101 8 H 2.150238 1.100457 2.115879 3.232289 3.608799 9 H 2.167221 1.101081 2.139034 3.258068 3.612545 10 C 1.509083 2.605002 3.353255 3.468528 2.925128 11 C 2.537927 3.025576 3.426415 3.490462 3.118500 12 O 3.792747 4.398353 4.720872 4.609912 4.125205 13 H 4.455266 4.794819 4.914174 4.784344 4.444385 14 H 2.830571 2.724244 2.848192 3.067597 3.035558 15 H 2.217819 3.572608 4.359556 4.336718 3.608863 16 H 1.100953 2.159902 2.798569 2.891865 2.406160 17 H 1.100150 2.142973 3.490790 4.092995 3.824702 6 7 8 9 10 6 H 0.000000 7 H 2.416439 0.000000 8 H 4.113085 2.475085 0.000000 9 H 4.153082 2.515099 1.742577 0.000000 10 C 4.484237 4.338361 3.494778 2.804172 0.000000 11 C 4.348760 4.266103 4.078246 2.889429 1.333453 12 O 5.336483 5.520356 5.442895 4.175861 2.364064 13 H 5.366454 5.581728 5.870415 4.463665 3.143278 14 H 3.818763 3.501123 3.804891 2.420631 2.127157 15 H 5.326641 5.379004 4.339499 3.809194 1.089582 16 H 3.918399 3.809209 2.540729 3.068802 2.144742 17 H 5.172756 4.317693 2.334703 2.543407 2.122630 11 12 13 14 15 11 C 0.000000 12 O 1.375273 0.000000 13 H 1.918018 0.966917 0.000000 14 H 1.087751 2.092436 2.162027 0.000000 15 H 2.074100 2.562578 3.493946 3.067357 0.000000 16 H 3.237783 4.405806 5.090773 3.572515 2.570335 17 H 3.242975 4.376267 5.111207 3.625349 2.496501 16 17 16 H 0.000000 17 H 1.744165 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395703 -1.366624 0.392124 2 6 0 1.356878 -0.777853 -0.652986 3 6 0 1.938837 0.588320 -0.379726 4 6 0 1.699922 1.374362 0.671074 5 1 0 0.996545 1.100022 1.452291 6 1 0 2.197610 2.334370 0.780933 7 1 0 2.647918 0.932628 -1.135188 8 1 0 2.200521 -1.474398 -0.771724 9 1 0 0.863615 -0.767321 -1.637344 10 6 0 -0.998929 -0.794003 0.458747 11 6 0 -1.466674 0.232599 -0.252167 12 8 0 -2.776229 0.640416 -0.151536 13 1 0 -2.890961 1.446045 -0.673768 14 1 0 -0.845330 0.799598 -0.941838 15 1 0 -1.690755 -1.288447 1.139989 16 1 0 0.867883 -1.301742 1.384562 17 1 0 0.308356 -2.444881 0.191971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0917484 1.5513327 1.2963159 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 286.9735172111 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.74D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610659/Gau-32114.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.820482163 A.U. after 1 cycles NFock= 1 Conv=0.90D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=32019922. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.90D-15 1.85D-09 XBig12= 5.49D+01 3.92D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.90D-15 1.85D-09 XBig12= 4.85D+00 5.36D-01. 51 vectors produced by pass 2 Test12= 4.90D-15 1.85D-09 XBig12= 3.78D-02 3.51D-02. 51 vectors produced by pass 3 Test12= 4.90D-15 1.85D-09 XBig12= 7.45D-05 1.58D-03. 51 vectors produced by pass 4 Test12= 4.90D-15 1.85D-09 XBig12= 7.30D-08 4.22D-05. 22 vectors produced by pass 5 Test12= 4.90D-15 1.85D-09 XBig12= 5.24D-11 8.73D-07. 3 vectors produced by pass 6 Test12= 4.90D-15 1.85D-09 XBig12= 3.19D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 280 with 54 vectors. Isotropic polarizability for W= 0.000000 64.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16631 -10.22731 -10.18792 -10.18658 -10.18563 Alpha occ. eigenvalues -- -10.17253 -10.16545 -1.04189 -0.80617 -0.75556 Alpha occ. eigenvalues -- -0.70475 -0.64282 -0.55912 -0.53714 -0.52474 Alpha occ. eigenvalues -- -0.47198 -0.43922 -0.43194 -0.41226 -0.38565 Alpha occ. eigenvalues -- -0.37089 -0.35581 -0.35058 -0.33918 -0.32316 Alpha occ. eigenvalues -- -0.25190 -0.20747 Alpha virt. eigenvalues -- 0.02711 0.05193 0.06641 0.09818 0.12551 Alpha virt. eigenvalues -- 0.14045 0.14823 0.17827 0.17922 0.19068 Alpha virt. eigenvalues -- 0.19839 0.20308 0.21705 0.24800 0.30398 Alpha virt. eigenvalues -- 0.32778 0.36991 0.42808 0.48783 0.52704 Alpha virt. eigenvalues -- 0.53828 0.55962 0.58144 0.61242 0.61361 Alpha virt. eigenvalues -- 0.63612 0.64561 0.65568 0.66971 0.68976 Alpha virt. eigenvalues -- 0.71447 0.72231 0.77711 0.79930 0.85455 Alpha virt. eigenvalues -- 0.85767 0.86824 0.87947 0.90566 0.91086 Alpha virt. eigenvalues -- 0.91932 0.93401 0.94764 0.95886 0.96940 Alpha virt. eigenvalues -- 0.97412 1.00120 1.02498 1.11920 1.12520 Alpha virt. eigenvalues -- 1.18423 1.22327 1.24410 1.38701 1.40466 Alpha virt. eigenvalues -- 1.43692 1.48447 1.53515 1.53975 1.60431 Alpha virt. eigenvalues -- 1.70274 1.75571 1.77043 1.77951 1.80591 Alpha virt. eigenvalues -- 1.86970 1.90324 1.93191 1.94903 1.96742 Alpha virt. eigenvalues -- 1.98250 2.08146 2.11029 2.14826 2.24769 Alpha virt. eigenvalues -- 2.26377 2.30249 2.31127 2.35908 2.40400 Alpha virt. eigenvalues -- 2.41338 2.46034 2.50046 2.51374 2.53411 Alpha virt. eigenvalues -- 2.60029 2.79648 2.81994 2.88603 2.93636 Alpha virt. eigenvalues -- 3.03399 3.77669 4.12093 4.14806 4.23488 Alpha virt. eigenvalues -- 4.29098 4.40680 4.57412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995853 0.368348 -0.038575 -0.006771 0.004962 -0.000066 2 C 0.368348 5.047250 0.387198 -0.046168 -0.014395 0.005642 3 C -0.038575 0.387198 4.787248 0.695057 -0.030442 -0.025905 4 C -0.006771 -0.046168 0.695057 5.010121 0.365626 0.364109 5 H 0.004962 -0.014395 -0.030442 0.365626 0.556419 -0.043071 6 H -0.000066 0.005642 -0.025905 0.364109 -0.043071 0.574836 7 H 0.004339 -0.053033 0.366200 -0.048973 0.006046 -0.009300 8 H -0.031285 0.364078 -0.036359 0.000591 0.000082 -0.000169 9 H -0.038159 0.358282 -0.040484 0.000643 0.000064 -0.000166 10 C 0.388224 -0.038585 -0.001022 -0.003182 0.004387 0.000078 11 C -0.024488 -0.009803 -0.002317 -0.003137 0.002824 0.000052 12 O 0.002433 -0.000024 0.000027 0.000030 -0.000088 -0.000001 13 H -0.000245 0.000013 0.000003 -0.000000 -0.000004 0.000000 14 H -0.009521 0.004527 0.003915 0.003807 -0.000206 0.000035 15 H -0.046136 0.004173 -0.000057 -0.000034 0.000056 0.000000 16 H 0.362276 -0.037534 -0.007476 0.004982 -0.000397 -0.000103 17 H 0.366347 -0.031330 0.004907 0.000162 0.000069 -0.000000 7 8 9 10 11 12 1 C 0.004339 -0.031285 -0.038159 0.388224 -0.024488 0.002433 2 C -0.053033 0.364078 0.358282 -0.038585 -0.009803 -0.000024 3 C 0.366200 -0.036359 -0.040484 -0.001022 -0.002317 0.000027 4 C -0.048973 0.000591 0.000643 -0.003182 -0.003137 0.000030 5 H 0.006046 0.000082 0.000064 0.004387 0.002824 -0.000088 6 H -0.009300 -0.000169 -0.000166 0.000078 0.000052 -0.000001 7 H 0.615795 -0.001575 -0.000870 -0.000009 -0.000068 -0.000000 8 H -0.001575 0.600090 -0.038608 0.004265 0.000240 -0.000000 9 H -0.000870 -0.038608 0.612083 -0.005091 0.004765 -0.000079 10 C -0.000009 0.004265 -0.005091 4.944802 0.673472 -0.044610 11 C -0.000068 0.000240 0.004765 0.673472 4.699427 0.270345 12 O -0.000000 -0.000000 -0.000079 -0.044610 0.270345 8.175615 13 H -0.000000 -0.000000 0.000012 0.006618 -0.021918 0.239655 14 H 0.000058 0.000106 -0.000112 -0.057679 0.355248 -0.045994 15 H 0.000003 -0.000124 0.000052 0.353981 -0.041281 -0.002504 16 H 0.000059 -0.002092 0.006664 -0.042645 -0.000367 -0.000010 17 H -0.000146 -0.006137 -0.003404 -0.038840 0.000420 -0.000016 13 14 15 16 17 1 C -0.000245 -0.009521 -0.046136 0.362276 0.366347 2 C 0.000013 0.004527 0.004173 -0.037534 -0.031330 3 C 0.000003 0.003915 -0.000057 -0.007476 0.004907 4 C -0.000000 0.003807 -0.000034 0.004982 0.000162 5 H -0.000004 -0.000206 0.000056 -0.000397 0.000069 6 H 0.000000 0.000035 0.000000 -0.000103 -0.000000 7 H -0.000000 0.000058 0.000003 0.000059 -0.000146 8 H -0.000000 0.000106 -0.000124 -0.002092 -0.006137 9 H 0.000012 -0.000112 0.000052 0.006664 -0.003404 10 C 0.006618 -0.057679 0.353981 -0.042645 -0.038840 11 C -0.021918 0.355248 -0.041281 -0.000367 0.000420 12 O 0.239655 -0.045994 -0.002504 -0.000010 -0.000016 13 H 0.377780 -0.008803 -0.000051 0.000006 0.000002 14 H -0.008803 0.617029 0.006789 0.000057 -0.000047 15 H -0.000051 0.006789 0.601487 -0.000750 -0.002475 16 H 0.000006 0.000057 -0.000750 0.616200 -0.044659 17 H 0.000002 -0.000047 -0.002475 -0.044659 0.613095 Mulliken charges: 1 1 C -0.297535 2 C -0.308639 3 C -0.061917 4 C -0.336863 5 H 0.148067 6 H 0.134029 7 H 0.121471 8 H 0.146899 9 H 0.144408 10 C -0.144163 11 C 0.096588 12 O -0.594778 13 H 0.406931 14 H 0.130791 15 H 0.126872 16 H 0.145788 17 H 0.142051 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C -0.017332 3 C 0.059554 4 C -0.054767 10 C -0.017291 11 C 0.227379 12 O -0.187846 APT charges: 1 1 C 0.155182 2 C 0.090010 3 C 0.078107 4 C -0.116613 5 H 0.040416 6 H 0.014223 7 H -0.024631 8 H -0.049931 9 H -0.038711 10 C -0.148694 11 C 0.513375 12 O -0.699741 13 H 0.282414 14 H 0.014861 15 H 0.007323 16 H -0.053828 17 H -0.063762 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.037591 2 C 0.001369 3 C 0.053476 4 C -0.061974 10 C -0.141371 11 C 0.528237 12 O -0.417328 Electronic spatial extent (au): = 960.0531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6416 Y= 0.9100 Z= -1.2420 Tot= 1.6681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7821 YY= -39.3890 ZZ= -41.9449 XY= -3.7481 XZ= 1.3507 YZ= -2.4160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4101 YY= 2.9830 ZZ= 0.4271 XY= -3.7481 XZ= 1.3507 YZ= -2.4160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5944 YYY= 8.4359 ZZZ= -2.1857 XYY= -10.2167 XXY= 12.9085 XXZ= -11.5651 XZZ= -5.9604 YZZ= 2.6304 YYZ= -1.5659 XYZ= 7.0935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -813.6911 YYYY= -302.5613 ZZZZ= -139.1282 XXXY= -41.2832 XXXZ= 11.6415 YYYX= -21.1577 YYYZ= -3.5994 ZZZX= 3.1665 ZZZY= -3.9634 XXYY= -149.1067 XXZZ= -147.5127 YYZZ= -73.9620 XXYZ= -19.1598 YYXZ= 9.4367 ZZXY= -6.0133 N-N= 2.869735172111D+02 E-N=-1.293940388558D+03 KE= 3.068416191199D+02 Exact polarizability: 66.471 -4.498 69.473 -2.383 -1.204 57.670 Approx polarizability: 85.159 -12.369 101.833 -2.266 -1.764 91.725 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1447 -0.0006 0.0001 0.0005 4.5081 9.8207 Low frequencies --- 94.3610 121.8258 134.5166 Diagonal vibrational polarizability: 17.6876343 26.8186323 61.4038303 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 94.3551 121.8230 134.5121 Red. masses -- 3.4772 2.0136 2.1474 Frc consts -- 0.0182 0.0176 0.0229 IR Inten -- 0.4557 14.5139 2.5661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.02 -0.01 0.03 0.04 -0.01 0.02 -0.06 2 6 -0.06 0.07 -0.04 0.01 -0.00 0.03 0.04 0.01 -0.02 3 6 0.05 0.02 -0.02 0.06 -0.02 -0.02 0.21 -0.09 0.10 4 6 0.31 -0.09 0.12 0.09 0.04 -0.05 -0.04 0.05 -0.06 5 1 0.44 -0.13 0.22 0.08 0.10 -0.04 -0.37 0.24 -0.29 6 1 0.38 -0.13 0.13 0.13 0.02 -0.09 0.09 -0.03 0.03 7 1 -0.07 0.06 -0.12 0.09 -0.08 -0.02 0.53 -0.27 0.32 8 1 -0.12 0.02 -0.14 -0.01 -0.03 0.04 -0.04 -0.08 -0.07 9 1 -0.14 0.14 0.00 -0.00 -0.01 0.04 0.05 0.14 -0.02 10 6 -0.01 0.10 0.07 -0.07 -0.09 -0.10 0.00 0.05 -0.01 11 6 -0.11 -0.04 -0.07 -0.00 0.11 0.13 -0.08 -0.00 -0.03 12 8 -0.13 -0.12 -0.07 -0.07 -0.07 -0.05 -0.08 -0.03 0.08 13 1 -0.19 -0.15 -0.11 -0.02 0.13 0.26 -0.17 -0.08 0.02 14 1 -0.18 -0.12 -0.20 0.11 0.39 0.46 -0.16 -0.04 -0.14 15 1 0.05 0.17 0.19 -0.19 -0.36 -0.42 0.05 0.10 0.08 16 1 0.03 0.11 0.00 -0.07 0.14 0.06 -0.01 -0.03 -0.06 17 1 -0.03 0.09 0.05 0.07 0.01 0.12 -0.06 0.03 -0.10 4 5 6 A A A Frequencies -- 188.6772 216.0563 250.8760 Red. masses -- 2.0704 2.0599 2.0090 Frc consts -- 0.0434 0.0567 0.0745 IR Inten -- 52.3615 8.7161 18.1278 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.00 0.01 -0.03 -0.08 -0.11 -0.06 2 6 -0.05 0.01 -0.06 0.16 -0.10 0.07 -0.01 0.02 0.07 3 6 -0.01 -0.03 0.00 -0.03 0.00 -0.03 -0.01 0.04 0.04 4 6 -0.08 -0.04 -0.00 -0.01 -0.05 0.01 0.12 0.16 -0.03 5 1 -0.16 -0.04 -0.07 0.14 -0.18 0.10 0.17 0.28 0.07 6 1 -0.06 -0.06 0.07 -0.17 0.04 -0.05 0.19 0.14 -0.18 7 1 0.07 -0.03 0.07 -0.19 0.12 -0.13 -0.04 -0.04 -0.03 8 1 -0.08 -0.01 -0.17 0.25 -0.05 0.37 0.02 0.05 0.12 9 1 -0.13 0.09 -0.02 0.37 -0.30 -0.03 0.09 0.02 0.02 10 6 0.06 0.10 0.13 0.04 0.11 -0.07 -0.05 -0.07 0.01 11 6 0.06 0.05 0.07 -0.05 0.08 -0.06 -0.03 -0.10 -0.04 12 8 -0.00 -0.09 -0.14 -0.09 -0.04 0.06 0.01 0.03 -0.01 13 1 0.23 0.46 0.66 -0.12 0.18 0.40 0.22 0.37 0.47 14 1 0.06 0.03 0.05 -0.15 0.11 -0.14 -0.03 -0.23 -0.14 15 1 0.07 0.13 0.16 0.05 0.16 -0.02 -0.01 0.04 0.14 16 1 0.11 -0.11 -0.05 -0.08 -0.07 0.01 -0.12 -0.30 -0.03 17 1 -0.09 0.02 -0.09 -0.09 0.02 -0.06 -0.08 -0.08 -0.26 7 8 9 A A A Frequencies -- 311.3257 378.9309 536.0994 Red. masses -- 1.6133 3.4717 2.0788 Frc consts -- 0.0921 0.2937 0.3520 IR Inten -- 34.7592 4.4007 0.6454 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.08 0.03 0.06 -0.06 0.13 -0.06 -0.00 2 6 -0.02 0.01 -0.02 0.16 0.03 -0.03 0.04 -0.08 -0.05 3 6 0.02 -0.00 -0.01 0.11 0.06 -0.09 -0.01 -0.09 0.12 4 6 -0.02 -0.05 0.02 -0.02 -0.09 -0.02 -0.01 0.06 0.02 5 1 -0.07 -0.08 -0.04 -0.04 -0.30 -0.11 0.27 0.13 0.29 6 1 -0.02 -0.06 0.09 -0.18 -0.03 0.16 -0.22 0.22 -0.40 7 1 0.05 0.00 0.03 0.09 0.14 -0.06 -0.27 0.09 -0.04 8 1 -0.04 -0.00 -0.08 0.18 0.00 0.24 -0.03 -0.10 -0.43 9 1 -0.09 0.02 0.01 0.34 -0.13 -0.12 -0.18 0.24 0.06 10 6 -0.03 -0.07 -0.09 -0.09 -0.10 0.16 0.08 0.00 -0.02 11 6 -0.03 -0.08 -0.09 -0.14 -0.11 0.16 -0.08 0.00 0.03 12 8 0.01 0.04 0.04 -0.09 0.15 -0.11 -0.10 0.08 -0.04 13 1 0.18 0.37 0.51 0.24 0.15 -0.18 0.03 0.08 -0.08 14 1 -0.06 -0.15 -0.18 0.01 -0.24 0.19 -0.10 0.03 0.03 15 1 0.02 0.01 0.02 0.08 -0.24 0.23 0.16 -0.06 0.02 16 1 -0.01 0.45 0.08 0.06 -0.00 -0.07 0.14 0.07 -0.02 17 1 0.24 0.02 0.38 0.08 0.07 -0.12 0.09 -0.08 0.15 10 11 12 A A A Frequencies -- 547.9406 633.7876 785.0466 Red. masses -- 1.5265 2.3950 2.0520 Frc consts -- 0.2700 0.5668 0.7451 IR Inten -- 6.5412 7.2697 2.2573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.05 -0.13 0.16 -0.12 0.05 0.16 -0.02 2 6 0.00 0.06 0.08 0.02 -0.04 -0.09 -0.03 0.06 0.08 3 6 0.15 0.02 -0.03 0.04 -0.08 0.10 -0.06 -0.10 0.02 4 6 -0.03 -0.03 -0.05 -0.02 0.03 0.01 -0.02 -0.05 -0.03 5 1 0.18 -0.40 0.01 0.25 0.03 0.25 0.04 0.09 0.07 6 1 -0.48 0.20 -0.06 -0.28 0.21 -0.35 0.07 -0.08 -0.22 7 1 -0.13 0.15 -0.23 -0.20 0.13 -0.04 -0.07 -0.13 0.01 8 1 -0.17 -0.09 -0.24 -0.07 -0.18 0.13 -0.06 0.01 0.13 9 1 -0.22 0.29 0.19 0.28 0.08 -0.22 -0.02 0.01 0.07 10 6 -0.03 0.00 -0.01 -0.10 -0.01 0.05 0.08 0.05 0.04 11 6 0.01 -0.00 -0.04 0.06 -0.01 0.02 -0.05 -0.12 -0.09 12 8 0.02 -0.01 0.02 0.10 -0.08 0.02 0.02 0.02 0.02 13 1 -0.02 -0.00 0.04 0.01 -0.09 0.03 0.11 0.06 0.06 14 1 0.01 0.02 -0.02 0.12 -0.11 0.01 0.09 0.19 0.29 15 1 -0.09 0.03 -0.05 -0.07 0.02 0.11 0.02 -0.44 -0.38 16 1 -0.12 -0.24 0.11 -0.03 0.38 -0.17 0.08 -0.26 -0.01 17 1 -0.06 0.02 -0.16 -0.05 0.10 0.15 -0.10 0.24 -0.40 13 14 15 A A A Frequencies -- 824.9068 918.0748 934.4917 Red. masses -- 2.3964 1.8337 1.3816 Frc consts -- 0.9608 0.9106 0.7109 IR Inten -- 0.2402 0.5231 45.0054 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.08 0.03 0.06 0.07 -0.02 0.00 -0.02 2 6 -0.06 0.11 0.15 0.18 0.01 -0.03 -0.03 -0.02 0.01 3 6 -0.04 -0.09 0.02 -0.06 -0.02 -0.02 0.05 -0.01 0.02 4 6 -0.01 -0.07 -0.05 -0.06 -0.04 -0.02 -0.11 0.09 -0.08 5 1 0.01 -0.01 -0.01 0.10 0.21 0.20 0.49 -0.35 0.31 6 1 0.01 -0.07 -0.17 0.42 -0.27 -0.15 0.46 -0.27 0.43 7 1 -0.09 -0.20 -0.07 0.04 0.13 0.14 -0.03 -0.00 -0.05 8 1 -0.07 0.09 0.17 0.12 0.01 -0.41 -0.05 -0.05 0.05 9 1 0.01 0.08 0.11 -0.16 0.16 0.13 0.00 -0.01 -0.00 10 6 0.05 -0.09 -0.13 -0.14 -0.03 0.00 0.04 0.00 -0.01 11 6 0.03 0.08 0.15 0.01 0.04 0.00 -0.01 -0.02 0.00 12 8 -0.01 -0.01 -0.03 0.03 -0.02 0.00 -0.00 0.00 -0.00 13 1 0.04 -0.04 -0.09 -0.09 -0.02 0.04 0.04 -0.00 -0.02 14 1 -0.14 -0.28 -0.31 0.02 -0.11 -0.11 0.02 0.07 0.09 15 1 0.39 0.25 0.45 -0.16 0.13 0.11 0.10 0.01 0.05 16 1 -0.14 0.03 0.00 -0.12 -0.25 0.15 -0.02 0.06 -0.02 17 1 0.20 0.09 -0.21 -0.04 0.12 -0.24 -0.01 -0.01 0.06 16 17 18 A A A Frequencies -- 957.8745 962.8259 1009.9012 Red. masses -- 1.8908 1.1304 1.6413 Frc consts -- 1.0221 0.6174 0.9863 IR Inten -- 2.1609 29.1490 5.6581 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.13 0.01 -0.02 0.02 -0.02 -0.07 -0.04 -0.11 2 6 -0.01 0.17 0.01 0.02 -0.03 0.01 0.10 0.01 0.11 3 6 0.00 -0.08 0.03 -0.02 0.02 -0.01 -0.06 -0.01 -0.01 4 6 -0.03 -0.06 -0.06 0.02 -0.00 0.02 0.02 -0.02 -0.02 5 1 0.13 -0.03 0.09 -0.09 0.04 -0.06 -0.19 -0.00 -0.21 6 1 0.05 -0.09 -0.23 -0.04 0.03 0.01 0.14 -0.11 0.15 7 1 -0.05 -0.10 -0.03 0.02 0.00 0.01 -0.19 -0.11 -0.18 8 1 0.15 0.32 0.20 -0.01 -0.05 -0.08 0.07 0.05 -0.33 9 1 0.32 0.15 -0.16 -0.08 0.02 0.06 -0.01 0.44 0.16 10 6 -0.07 0.01 0.07 -0.00 -0.02 -0.04 0.03 0.06 0.05 11 6 0.02 0.01 -0.08 -0.03 -0.05 -0.04 -0.03 -0.02 0.01 12 8 -0.03 0.01 0.01 0.01 -0.00 0.00 0.03 -0.01 -0.00 13 1 -0.16 0.01 0.03 0.03 -0.01 -0.02 0.06 -0.02 -0.02 14 1 0.10 0.25 0.19 0.19 0.43 0.55 -0.01 -0.04 0.01 15 1 -0.25 0.25 0.07 0.24 0.35 0.48 0.04 -0.21 -0.14 16 1 0.21 0.15 -0.09 -0.12 0.01 0.03 -0.23 0.37 -0.05 17 1 0.34 -0.17 0.12 -0.02 0.02 -0.01 0.01 -0.13 0.33 19 20 21 A A A Frequencies -- 1044.1078 1063.5487 1130.6438 Red. masses -- 1.1290 1.8011 1.6889 Frc consts -- 0.7251 1.2003 1.2721 IR Inten -- 10.7109 7.1942 2.2560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.13 -0.05 0.06 -0.04 0.02 0.12 2 6 0.02 0.01 0.01 -0.00 0.08 -0.05 0.04 0.06 -0.11 3 6 -0.07 0.04 -0.05 0.08 0.03 -0.02 -0.06 -0.08 0.06 4 6 0.00 -0.01 -0.00 -0.06 -0.09 0.00 0.04 0.04 -0.03 5 1 0.35 -0.20 0.24 -0.00 0.35 0.20 -0.01 -0.28 -0.19 6 1 -0.23 0.13 -0.19 0.20 -0.17 -0.43 -0.13 0.10 0.23 7 1 0.59 -0.34 0.40 0.00 0.42 0.09 -0.12 -0.30 -0.10 8 1 0.05 0.07 -0.08 -0.01 0.04 0.10 0.27 0.32 -0.08 9 1 -0.04 0.03 0.04 0.09 -0.02 -0.09 0.27 0.18 -0.22 10 6 0.02 0.02 0.00 0.13 0.02 -0.04 0.03 0.00 -0.06 11 6 -0.01 -0.01 0.01 -0.01 -0.04 0.04 -0.05 -0.02 0.04 12 8 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.01 0.00 13 1 0.04 -0.01 -0.01 0.23 -0.01 -0.07 0.23 -0.02 -0.05 14 1 -0.01 -0.01 -0.00 -0.07 0.02 0.04 -0.10 0.00 0.01 15 1 0.03 -0.05 -0.03 0.15 -0.04 -0.06 0.03 0.08 -0.00 16 1 -0.10 0.08 0.01 -0.32 0.03 0.15 -0.07 -0.19 0.15 17 1 -0.01 -0.03 0.09 -0.19 -0.07 0.18 -0.39 0.06 0.04 22 23 24 A A A Frequencies -- 1174.8667 1210.0448 1232.4460 Red. masses -- 3.4908 1.1351 1.2184 Frc consts -- 2.8389 0.9792 1.0903 IR Inten -- 113.3965 43.6954 80.5545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.03 -0.01 0.02 0.01 0.00 -0.02 0.04 2 6 0.04 0.01 -0.03 0.02 -0.02 0.03 -0.02 -0.01 0.03 3 6 -0.05 -0.01 -0.00 -0.03 0.03 -0.03 0.00 0.04 -0.03 4 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.00 5 1 -0.01 -0.07 -0.06 -0.01 0.03 0.01 0.00 0.05 0.03 6 1 -0.01 0.01 0.08 0.05 -0.03 0.00 0.06 -0.05 -0.08 7 1 0.00 -0.11 -0.00 0.06 -0.02 0.03 0.05 0.02 0.01 8 1 -0.04 -0.08 -0.06 -0.24 -0.33 0.06 -0.08 -0.09 0.05 9 1 0.17 0.27 -0.09 0.19 0.37 -0.05 0.21 0.31 -0.08 10 6 0.07 -0.11 0.05 0.02 -0.02 -0.03 -0.02 -0.02 -0.03 11 6 0.31 -0.02 -0.09 0.02 -0.03 0.02 -0.06 0.04 -0.01 12 8 -0.24 0.07 0.02 -0.04 -0.01 0.01 0.06 0.01 -0.02 13 1 -0.42 0.09 0.06 0.42 -0.01 -0.11 -0.42 0.02 0.13 14 1 0.51 -0.19 -0.05 -0.13 0.08 -0.02 0.02 -0.03 0.01 15 1 0.18 -0.19 0.10 -0.33 0.35 -0.12 0.33 -0.26 0.16 16 1 -0.12 -0.05 0.06 0.39 -0.03 -0.17 0.44 -0.08 -0.16 17 1 -0.24 0.06 0.06 -0.07 0.02 -0.00 -0.38 -0.01 0.16 25 26 27 A A A Frequencies -- 1287.7236 1345.8267 1370.4676 Red. masses -- 1.1987 1.2555 1.2635 Frc consts -- 1.1711 1.3398 1.3982 IR Inten -- 28.0795 0.5160 24.0843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.05 -0.02 -0.00 -0.01 -0.02 -0.01 0.02 2 6 0.02 0.01 -0.05 0.00 0.00 0.02 -0.01 -0.02 0.00 3 6 -0.06 -0.02 -0.00 -0.05 -0.03 0.06 0.01 0.00 -0.01 4 6 0.02 0.02 -0.01 0.06 0.00 -0.09 -0.01 -0.00 0.01 5 1 -0.01 -0.07 -0.07 -0.01 -0.33 -0.28 -0.00 0.04 0.03 6 1 -0.01 0.02 0.10 0.01 0.00 -0.01 -0.01 0.00 0.01 7 1 0.02 0.07 0.11 0.05 0.68 0.49 0.00 -0.03 -0.03 8 1 -0.32 -0.43 0.13 0.04 0.06 0.03 0.05 0.05 -0.04 9 1 0.22 0.23 -0.15 -0.11 -0.05 0.09 0.07 0.06 -0.04 10 6 0.04 0.01 0.02 -0.00 -0.01 -0.00 -0.07 -0.01 0.04 11 6 -0.04 0.01 0.00 0.01 0.00 -0.01 0.05 0.07 -0.07 12 8 0.04 0.01 -0.02 -0.01 -0.00 0.00 -0.02 -0.02 0.02 13 1 -0.24 0.01 0.06 0.05 -0.00 -0.01 0.51 -0.03 -0.13 14 1 -0.10 0.07 -0.01 -0.02 0.03 -0.02 -0.33 0.35 -0.19 15 1 0.07 -0.09 -0.01 0.03 -0.03 0.02 0.39 -0.42 0.21 16 1 -0.29 -0.05 0.18 0.17 0.03 -0.10 0.06 -0.04 -0.01 17 1 0.52 -0.02 -0.20 -0.05 -0.01 0.03 0.17 -0.01 -0.06 28 29 30 A A A Frequencies -- 1388.4824 1405.0691 1414.1018 Red. masses -- 1.4912 1.4159 1.5348 Frc consts -- 1.6939 1.6469 1.8082 IR Inten -- 33.0192 14.2246 3.3458 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 -0.01 -0.11 0.03 0.05 -0.10 -0.04 0.05 2 6 -0.06 -0.03 0.01 -0.05 -0.11 0.03 0.10 0.11 -0.03 3 6 -0.00 0.02 -0.00 0.03 0.01 -0.02 -0.02 -0.04 0.00 4 6 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 0.01 5 1 0.00 -0.02 -0.02 0.01 0.09 0.05 0.00 0.03 0.02 6 1 0.01 -0.01 -0.02 -0.02 0.00 0.03 -0.04 0.03 0.09 7 1 0.04 0.11 0.08 0.03 0.09 0.01 -0.05 -0.15 -0.08 8 1 -0.10 -0.08 0.04 0.34 0.41 -0.25 -0.18 -0.24 0.00 9 1 0.26 0.20 -0.14 0.17 0.21 -0.08 -0.26 -0.37 0.14 10 6 -0.08 0.10 -0.04 0.04 0.02 -0.03 -0.00 0.05 -0.05 11 6 -0.02 0.03 -0.01 -0.02 -0.01 0.01 -0.03 0.02 -0.01 12 8 -0.03 -0.03 0.03 -0.00 0.00 0.00 -0.01 -0.02 0.02 13 1 0.37 -0.04 -0.08 -0.05 0.00 0.01 0.17 -0.02 -0.04 14 1 0.57 -0.42 0.15 0.19 -0.17 0.07 0.36 -0.27 0.10 15 1 0.13 -0.10 0.02 0.01 0.04 -0.05 0.21 -0.12 0.03 16 1 -0.25 -0.02 0.17 0.25 0.02 -0.12 0.44 0.06 -0.21 17 1 -0.06 -0.01 0.01 0.50 0.05 -0.32 0.19 -0.05 -0.06 31 32 33 A A A Frequencies -- 1473.3657 1504.2181 1517.9787 Red. masses -- 1.1975 1.0813 1.0847 Frc consts -- 1.5317 1.4415 1.4726 IR Inten -- 0.9329 7.4209 3.5690 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 -0.01 0.00 0.02 -0.06 0.05 2 6 -0.00 0.03 0.03 0.02 -0.04 -0.07 0.00 -0.01 -0.00 3 6 -0.01 -0.09 -0.07 0.00 -0.00 -0.01 0.00 0.02 0.01 4 6 0.02 -0.01 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.01 5 1 0.12 0.52 0.27 0.02 0.10 0.05 -0.02 -0.13 -0.06 6 1 -0.33 0.12 0.59 -0.05 0.01 0.09 0.07 -0.02 -0.13 7 1 0.05 0.23 0.13 0.00 -0.02 -0.02 -0.01 -0.05 -0.03 8 1 -0.02 0.02 -0.08 0.20 0.09 0.65 -0.02 -0.04 -0.03 9 1 0.10 -0.03 -0.02 -0.47 0.47 0.21 0.02 -0.02 -0.01 10 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 11 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 12 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.02 0.00 0.01 0.02 -0.00 -0.01 -0.02 0.00 0.00 14 1 -0.05 0.03 -0.01 0.04 -0.04 0.00 -0.05 0.04 -0.01 15 1 -0.01 0.01 0.00 0.02 -0.02 0.01 0.02 -0.02 0.01 16 1 -0.03 0.16 0.00 -0.01 0.06 0.00 -0.02 0.69 -0.01 17 1 -0.17 0.02 -0.08 0.01 -0.00 -0.06 -0.29 0.11 -0.61 34 35 36 A A A Frequencies -- 1733.2247 1783.0584 3008.6828 Red. masses -- 4.3281 4.8727 1.0616 Frc consts -- 7.6605 9.1274 5.6621 IR Inten -- 10.5442 52.6335 26.2501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 -0.02 0.03 -0.02 0.01 -0.05 0.03 2 6 0.00 -0.04 -0.03 0.00 -0.01 0.00 -0.02 0.03 0.03 3 6 -0.03 0.28 0.29 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.06 -0.22 -0.28 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 0.22 0.46 0.05 0.01 0.01 0.01 0.00 0.00 -0.00 6 1 -0.29 -0.15 0.30 -0.01 0.00 0.01 -0.00 -0.00 -0.00 7 1 -0.17 -0.36 -0.06 -0.00 0.00 0.00 -0.02 -0.01 0.02 8 1 -0.09 -0.14 -0.09 0.02 0.02 -0.03 0.41 -0.34 -0.04 9 1 -0.00 -0.18 -0.03 0.01 -0.00 0.00 -0.14 0.01 -0.25 10 6 -0.00 0.00 -0.00 0.20 -0.30 0.18 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.22 0.32 -0.19 -0.00 0.00 -0.00 12 8 0.00 -0.00 -0.00 0.02 -0.04 0.02 0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 0.36 -0.04 -0.07 0.00 -0.00 0.00 14 1 -0.00 0.01 0.01 0.51 -0.18 -0.05 0.00 0.00 -0.00 15 1 0.01 -0.01 0.00 -0.35 0.13 0.02 -0.01 -0.01 0.02 16 1 0.01 -0.00 0.00 -0.14 0.11 0.04 -0.21 -0.05 -0.44 17 1 0.05 0.01 -0.05 -0.19 0.04 -0.04 0.06 0.61 0.13 37 38 39 A A A Frequencies -- 3010.9638 3032.2555 3036.1288 Red. masses -- 1.0672 1.0941 1.0990 Frc consts -- 5.7004 5.9271 5.9689 IR Inten -- 17.3340 45.2643 46.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 -0.02 -0.06 -0.04 -0.02 -0.01 -0.03 2 6 -0.00 -0.02 -0.05 0.03 -0.02 -0.01 -0.06 0.03 -0.04 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 6 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.03 0.01 -0.03 0.02 0.01 -0.02 -0.00 -0.00 0.00 8 1 -0.26 0.21 0.02 -0.35 0.29 0.04 0.48 -0.40 -0.07 9 1 0.32 -0.01 0.61 0.03 -0.01 0.05 0.29 -0.00 0.58 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 15 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 16 1 -0.26 -0.05 -0.56 0.19 0.02 0.40 0.17 0.03 0.37 17 1 0.02 0.12 0.03 0.06 0.75 0.14 0.00 0.08 0.01 40 41 42 A A A Frequencies -- 3132.4593 3162.8063 3167.2123 Red. masses -- 1.0848 1.0888 1.0641 Frc consts -- 6.2717 6.4170 6.2891 IR Inten -- 29.9677 16.1503 6.8642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.05 0.02 -0.06 -0.00 -0.00 0.00 -0.01 0.00 0.02 4 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.05 5 1 -0.05 -0.02 0.05 0.01 0.00 -0.01 -0.43 -0.18 0.47 6 1 0.10 0.18 0.02 -0.01 -0.02 -0.00 0.34 0.63 0.06 7 1 -0.63 -0.31 0.67 0.00 0.00 -0.00 0.12 0.06 -0.13 8 1 -0.03 0.03 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 9 1 0.02 0.00 0.03 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 10 6 0.00 0.00 -0.00 0.05 0.04 -0.05 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 12 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 0.02 0.02 -0.02 -0.00 -0.00 0.00 15 1 -0.01 -0.01 0.01 -0.62 -0.46 0.62 -0.02 -0.01 0.02 16 1 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 0.00 0.01 17 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 3183.3113 3243.7080 3790.1277 Red. masses -- 1.0916 1.1157 1.0670 Frc consts -- 6.5172 6.9167 9.0307 IR Inten -- 19.0180 18.3054 56.0546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.06 -0.06 0.04 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 0.48 0.18 -0.54 0.00 0.00 0.00 6 1 -0.00 -0.01 -0.00 0.30 0.58 0.07 -0.00 -0.00 -0.00 7 1 0.00 0.00 -0.00 0.06 0.03 -0.06 -0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.04 0.05 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.05 0.03 13 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.13 0.83 -0.54 14 1 -0.56 -0.52 0.63 -0.00 -0.00 0.00 0.00 0.01 -0.01 15 1 -0.02 -0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 17 1 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 98.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 441.068467 1163.348881 1392.207909 X 0.999994 0.000869 -0.003304 Y -0.000905 0.999939 -0.011017 Z 0.003294 0.011020 0.999934 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19637 0.07445 0.06221 Rotational constants (GHZ): 4.09175 1.55133 1.29632 Zero-point vibrational energy 386718.8 (Joules/Mol) 92.42801 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.76 175.28 193.53 271.46 310.86 (Kelvin) 360.95 447.93 545.20 771.33 788.36 911.88 1129.51 1186.86 1320.90 1344.53 1378.17 1385.29 1453.02 1502.24 1530.21 1626.74 1690.37 1740.98 1773.21 1852.75 1936.34 1971.80 1997.72 2021.58 2034.58 2119.84 2164.23 2184.03 2493.72 2565.42 4328.82 4332.11 4362.74 4368.31 4506.91 4550.57 4556.91 4580.07 4666.97 5453.15 Zero-point correction= 0.147293 (Hartree/Particle) Thermal correction to Energy= 0.155679 Thermal correction to Enthalpy= 0.156623 Thermal correction to Gibbs Free Energy= 0.114537 Sum of electronic and zero-point Energies= -309.673189 Sum of electronic and thermal Energies= -309.664803 Sum of electronic and thermal Enthalpies= -309.663859 Sum of electronic and thermal Free Energies= -309.705945 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.690 29.573 88.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.660 Rotational 0.889 2.981 28.059 Vibrational 95.912 23.611 20.857 Vibration 1 0.603 1.953 3.568 Vibration 2 0.609 1.931 3.071 Vibration 3 0.613 1.919 2.880 Vibration 4 0.633 1.855 2.241 Vibration 5 0.645 1.817 1.992 Vibration 6 0.663 1.761 1.724 Vibration 7 0.700 1.652 1.355 Vibration 8 0.749 1.515 1.043 Vibration 9 0.891 1.170 0.574 Vibration 10 0.903 1.144 0.548 Q Log10(Q) Ln(Q) Total Bot 0.207232D-52 -52.683542 -121.308339 Total V=0 0.116591D+16 15.066666 34.692280 Vib (Bot) 0.179421D-65 -65.746127 -151.386052 Vib (Bot) 1 0.217736D+01 0.337931 0.778114 Vib (Bot) 2 0.167678D+01 0.224476 0.516875 Vib (Bot) 3 0.151385D+01 0.180082 0.414655 Vib (Bot) 4 0.106126D+01 0.025823 0.059459 Vib (Bot) 5 0.917020D+00 -0.037621 -0.086627 Vib (Bot) 6 0.777637D+00 -0.109223 -0.251496 Vib (Bot) 7 0.606911D+00 -0.216875 -0.499373 Vib (Bot) 8 0.477502D+00 -0.321025 -0.739186 Vib (Bot) 9 0.296621D+00 -0.527798 -1.215299 Vib (Bot) 10 0.286970D+00 -0.542164 -1.248379 Vib (V=0) 0.100944D+03 2.004081 4.614567 Vib (V=0) 1 0.273403D+01 0.436804 1.005778 Vib (V=0) 2 0.224974D+01 0.352132 0.810815 Vib (V=0) 3 0.209428D+01 0.321035 0.739211 Vib (V=0) 4 0.167315D+01 0.223535 0.514707 Vib (V=0) 5 0.154447D+01 0.188780 0.434683 Vib (V=0) 6 0.142451D+01 0.153666 0.353828 Vib (V=0) 7 0.128635D+01 0.109358 0.251806 Vib (V=0) 8 0.119138D+01 0.076051 0.175114 Vib (V=0) 9 0.108136D+01 0.033972 0.078223 Vib (V=0) 10 0.107650D+01 0.032014 0.073714 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381750D+08 7.581779 17.457692 Rotational 0.302556D+06 5.480806 12.620021 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012334 0.000001591 0.000000606 2 6 0.000000180 0.000011708 -0.000008644 3 6 0.000009607 -0.000021032 0.000007764 4 6 -0.000015109 -0.000017626 0.000006751 5 1 0.000006007 0.000007775 -0.000002760 6 1 0.000004326 0.000010013 -0.000006281 7 1 -0.000009143 0.000008539 -0.000005224 8 1 -0.000007776 -0.000002469 -0.000001738 9 1 -0.000000381 0.000002183 0.000007292 10 6 -0.000010168 0.000010026 -0.000008468 11 6 -0.000015206 0.000020916 0.000025261 12 8 0.000055509 -0.000057360 0.000013109 13 1 -0.000027719 0.000022099 -0.000033759 14 1 -0.000002342 0.000000645 0.000001792 15 1 0.000006354 -0.000005746 -0.000000099 16 1 -0.000004574 0.000005018 -0.000003974 17 1 -0.000001899 0.000003721 0.000008374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057360 RMS 0.000015888 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050333 RMS 0.000009837 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00179 0.00235 0.00286 0.00854 0.01561 Eigenvalues --- 0.01961 0.02682 0.03072 0.03683 0.03990 Eigenvalues --- 0.04270 0.04494 0.04598 0.04675 0.08416 Eigenvalues --- 0.08647 0.10529 0.10858 0.11314 0.11828 Eigenvalues --- 0.13304 0.13780 0.13862 0.16385 0.17178 Eigenvalues --- 0.17732 0.21061 0.22526 0.24671 0.28425 Eigenvalues --- 0.30955 0.31972 0.32073 0.32892 0.33580 Eigenvalues --- 0.34816 0.35063 0.35534 0.36133 0.36464 Eigenvalues --- 0.37307 0.43201 0.51702 0.63834 0.64031 Angle between quadratic step and forces= 75.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024509 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90475 0.00000 0.00000 0.00000 0.00000 2.90475 R2 2.85175 0.00001 0.00000 0.00001 0.00001 2.85176 R3 2.08050 0.00000 0.00000 0.00001 0.00001 2.08051 R4 2.07898 -0.00000 0.00000 -0.00000 -0.00000 2.07898 R5 2.85328 -0.00001 0.00000 -0.00002 -0.00002 2.85326 R6 2.07956 0.00000 0.00000 0.00001 0.00001 2.07957 R7 2.08074 0.00000 0.00000 0.00001 0.00001 2.08075 R8 2.52059 -0.00000 0.00000 -0.00001 -0.00001 2.52058 R9 2.06324 -0.00000 0.00000 -0.00001 -0.00001 2.06322 R10 2.05303 0.00000 0.00000 0.00002 0.00002 2.05305 R11 2.05397 0.00000 0.00000 0.00001 0.00001 2.05398 R12 2.51986 0.00001 0.00000 0.00002 0.00002 2.51988 R13 2.05901 0.00000 0.00000 -0.00000 -0.00000 2.05901 R14 2.59889 0.00005 0.00000 0.00012 0.00012 2.59901 R15 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R16 1.82721 -0.00005 0.00000 -0.00009 -0.00009 1.82712 A1 2.05167 0.00001 0.00000 0.00005 0.00005 2.05172 A2 1.89879 -0.00000 0.00000 0.00002 0.00002 1.89881 A3 1.87692 -0.00001 0.00000 -0.00012 -0.00012 1.87679 A4 1.91155 -0.00000 0.00000 0.00005 0.00005 1.91160 A5 1.88237 0.00000 0.00000 0.00002 0.00002 1.88239 A6 1.82948 -0.00000 0.00000 -0.00004 -0.00004 1.82945 A7 2.05391 0.00000 0.00000 0.00003 0.00003 2.05394 A8 1.88630 -0.00000 0.00000 -0.00003 -0.00003 1.88627 A9 1.90856 0.00001 0.00000 0.00004 0.00004 1.90860 A10 1.87209 0.00000 0.00000 0.00003 0.00003 1.87212 A11 1.90266 -0.00001 0.00000 -0.00004 -0.00004 1.90262 A12 1.82661 -0.00000 0.00000 -0.00005 -0.00005 1.82655 A13 2.22277 -0.00001 0.00000 -0.00005 -0.00005 2.22271 A14 1.99372 -0.00000 0.00000 -0.00001 -0.00001 1.99371 A15 2.06643 0.00001 0.00000 0.00005 0.00005 2.06649 A16 2.13370 0.00000 0.00000 0.00003 0.00003 2.13373 A17 2.11544 0.00001 0.00000 0.00009 0.00009 2.11553 A18 2.03399 -0.00001 0.00000 -0.00011 -0.00011 2.03388 A19 2.20529 0.00000 0.00000 0.00000 0.00000 2.20529 A20 2.02885 0.00000 0.00000 0.00006 0.00006 2.02891 A21 2.04877 -0.00001 0.00000 -0.00007 -0.00007 2.04870 A22 2.12152 -0.00000 0.00000 -0.00003 -0.00003 2.12149 A23 2.14000 -0.00000 0.00000 0.00003 0.00003 2.14003 A24 2.02166 0.00000 0.00000 0.00000 0.00000 2.02166 A25 1.89709 0.00001 0.00000 0.00002 0.00002 1.89712 D1 1.30003 0.00000 0.00000 0.00007 0.00007 1.30011 D2 -2.86113 0.00000 0.00000 0.00012 0.00012 -2.86102 D3 -0.88237 0.00000 0.00000 0.00006 0.00006 -0.88231 D4 -0.88423 -0.00001 0.00000 -0.00005 -0.00005 -0.88428 D5 1.23779 -0.00000 0.00000 -0.00001 -0.00001 1.23778 D6 -3.06663 -0.00000 0.00000 -0.00007 -0.00007 -3.06670 D7 -2.85668 0.00000 0.00000 0.00004 0.00004 -2.85664 D8 -0.73466 0.00000 0.00000 0.00008 0.00008 -0.73457 D9 1.24411 0.00000 0.00000 0.00003 0.00003 1.24413 D10 -0.07127 -0.00000 0.00000 -0.00003 -0.00003 -0.07130 D11 3.04399 -0.00000 0.00000 -0.00011 -0.00011 3.04389 D12 2.10665 0.00000 0.00000 0.00009 0.00009 2.10673 D13 -1.06127 0.00000 0.00000 0.00001 0.00001 -1.06126 D14 -2.19494 0.00000 0.00000 0.00008 0.00008 -2.19486 D15 0.92033 0.00000 0.00000 0.00000 0.00000 0.92033 D16 -0.02033 -0.00000 0.00000 -0.00024 -0.00024 -0.02058 D17 3.09589 -0.00001 0.00000 -0.00052 -0.00052 3.09537 D18 -2.14966 0.00000 0.00000 -0.00025 -0.00025 -2.14991 D19 0.96656 -0.00001 0.00000 -0.00053 -0.00053 0.96603 D20 2.16498 0.00001 0.00000 -0.00019 -0.00019 2.16479 D21 -1.00198 -0.00000 0.00000 -0.00047 -0.00047 -1.00245 D22 -0.04124 0.00000 0.00000 -0.00003 -0.00003 -0.04127 D23 3.11207 -0.00001 0.00000 -0.00025 -0.00025 3.11181 D24 3.12665 0.00001 0.00000 0.00025 0.00025 3.12691 D25 -0.00323 -0.00000 0.00000 0.00003 0.00003 -0.00319 D26 3.09498 -0.00000 0.00000 -0.00024 -0.00024 3.09474 D27 -0.04889 -0.00000 0.00000 -0.00008 -0.00008 -0.04896 D28 -0.02002 -0.00000 0.00000 -0.00016 -0.00016 -0.02018 D29 3.11930 -0.00000 0.00000 0.00000 0.00000 3.11930 D30 3.04337 -0.00000 0.00000 -0.00086 -0.00086 3.04251 D31 -0.09610 -0.00000 0.00000 -0.00101 -0.00101 -0.09711 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.813885D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5091 -DE/DX = 0.0 ! ! R3 R(1,16) 1.101 -DE/DX = 0.0 ! ! R4 R(1,17) 1.1001 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1005 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1011 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3338 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0864 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3335 -DE/DX = 0.0 ! ! R13 R(10,15) 1.0896 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3753 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9669 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 117.5522 -DE/DX = 0.0 ! ! A2 A(2,1,16) 108.7924 -DE/DX = 0.0 ! ! A3 A(2,1,17) 107.5393 -DE/DX = 0.0 ! ! A4 A(10,1,16) 109.5237 -DE/DX = 0.0 ! ! A5 A(10,1,17) 107.8518 -DE/DX = 0.0 ! ! A6 A(16,1,17) 104.8217 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6802 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.077 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.3522 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.2628 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.0144 -DE/DX = 0.0 ! ! A12 A(8,2,9) 104.6568 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.3551 -DE/DX = 0.0 ! ! A14 A(2,3,7) 114.2318 -DE/DX = 0.0 ! ! A15 A(4,3,7) 118.3979 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.2521 -DE/DX = 0.0 ! ! A17 A(3,4,6) 121.2057 -DE/DX = 0.0 ! ! A18 A(5,4,6) 116.539 -DE/DX = 0.0 ! ! A19 A(1,10,11) 126.3537 -DE/DX = 0.0 ! ! A20 A(1,10,15) 116.2445 -DE/DX = 0.0 ! ! A21 A(11,10,15) 117.3856 -DE/DX = 0.0 ! ! A22 A(10,11,12) 121.554 -DE/DX = 0.0 ! ! A23 A(10,11,14) 122.6132 -DE/DX = 0.0 ! ! A24 A(12,11,14) 115.8327 -DE/DX = 0.0 ! ! A25 A(11,12,13) 108.6955 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 74.4863 -DE/DX = 0.0 ! ! D2 D(10,1,2,8) -163.9309 -DE/DX = 0.0 ! ! D3 D(10,1,2,9) -50.5561 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -50.6627 -DE/DX = 0.0 ! ! D5 D(16,1,2,8) 70.9201 -DE/DX = 0.0 ! ! D6 D(16,1,2,9) -175.7051 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -163.6756 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -42.0928 -DE/DX = 0.0 ! ! D9 D(17,1,2,9) 71.2821 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -4.0837 -DE/DX = 0.0 ! ! D11 D(2,1,10,15) 174.408 -DE/DX = 0.0 ! ! D12 D(16,1,10,11) 120.702 -DE/DX = 0.0 ! ! D13 D(16,1,10,15) -60.8063 -DE/DX = 0.0 ! ! D14 D(17,1,10,11) -125.7608 -DE/DX = 0.0 ! ! D15 D(17,1,10,15) 52.7309 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.1651 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 177.3813 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -123.1662 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) 55.3801 -DE/DX = 0.0 ! ! D20 D(9,2,3,4) 124.0444 -DE/DX = 0.0 ! ! D21 D(9,2,3,7) -57.4093 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -2.3628 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) 178.3082 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) 179.1441 -DE/DX = 0.0 ! ! D25 D(7,3,4,6) -0.1848 -DE/DX = 0.0 ! ! D26 D(1,10,11,12) 177.3293 -DE/DX = 0.0 ! ! D27 D(1,10,11,14) -2.8009 -DE/DX = 0.0 ! ! D28 D(15,10,11,12) -1.1471 -DE/DX = 0.0 ! ! D29 D(15,10,11,14) 178.7227 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 174.3721 -DE/DX = 0.0 ! ! D31 D(14,11,12,13) -5.5061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.656271D+00 0.166807D+01 0.556410D+01 x 0.974036D-01 0.247575D+00 0.825822D+00 y -0.170738D+00 -0.433972D+00 -0.144757D+01 z 0.626141D+00 0.159149D+01 0.530865D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.645379D+02 0.956352D+01 0.106409D+02 aniso 0.139638D+02 0.206922D+01 0.230231D+01 xx 0.701687D+02 0.103979D+02 0.115693D+02 yx -0.570161D+01 -0.844892D+00 -0.940069D+00 yy 0.598607D+02 0.887044D+01 0.986970D+01 zx 0.474517D+00 0.703161D-01 0.782372D-01 zy 0.223972D+01 0.331892D+00 0.369279D+00 zz 0.635842D+02 0.942221D+01 0.104836D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.51836478 -0.10983833 0.11354807 6 -0.05211581 0.52638695 2.88975848 6 1.90347119 2.01741841 4.33673105 6 4.13400520 2.83556339 3.49487571 1 4.81008103 2.41949839 1.60153369 1 5.38154755 3.94454546 4.69177841 1 1.35359996 2.48284335 6.27011415 1 -1.82542287 1.61086474 2.95198719 1 -0.47118535 -1.22796570 3.92711860 6 2.43891225 -2.15349269 -0.40362836 6 3.81287180 -3.38155797 1.31503042 8 5.44255681 -5.29082677 0.64194462 1 6.37360890 -5.81580217 2.12391461 1 3.72547179 -2.94434528 3.32164453 1 2.68249118 -2.69627938 -2.37481574 1 1.07682532 1.63481026 -0.87276001 1 -1.27132743 -0.67628077 -0.77993349 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.656271D+00 0.166807D+01 0.556410D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.656271D+00 0.166807D+01 0.556410D+01 Dipole polarizability, Alpha (dipole orientation). 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3,-0.00000159,-0.00000061,-0.00000018,-0.00001171,0.00000864,-0.000009 61,0.00002103,-0.00000776,0.00001511,0.00001763,-0.00000675,-0.0000060 1,-0.00000777,0.00000276,-0.00000433,-0.00001001,0.00000628,0.00000914 ,-0.00000854,0.00000522,0.00000778,0.00000247,0.00000174,0.00000038,-0 .00000218,-0.00000729,0.00001017,-0.00001003,0.00000847,0.00001521,-0. 00002092,-0.00002526,-0.00005551,0.00005736,-0.00001311,0.00002772,-0. 00002210,0.00003376,0.00000234,-0.00000064,-0.00000179,-0.00000635,0.0 0000575,0.00000010,0.00000457,-0.00000502,0.00000397,0.00000190,-0.000 00372,-0.00000837\\\@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 9 minutes 54.9 seconds. Elapsed time: 0 days 0 hours 9 minutes 54.4 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:25:13 2019.