Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198685/Gau-1484892.inp" -scrdir="/scratch/webmo-1704971/198685/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1484893. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//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; ----------------------- C8H8O acetophenone enol ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 O 8 B11 5 A10 6 D9 0 H 12 B12 8 A11 5 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 4 A13 5 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.309 B9 1.09 B10 1.09 B11 1.5 B12 1.05 B13 1.09 B14 1.09 B15 1.09 B16 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 20. D7 180. D8 0. D9 -160. D10 -180. D11 180. D12 180. D13 180. D14 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,16) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,15) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,14) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.309 estimate D2E/DX2 ! ! R14 R(8,12) 1.5 estimate D2E/DX2 ! ! R15 R(9,10) 1.09 estimate D2E/DX2 ! ! R16 R(9,11) 1.09 estimate D2E/DX2 ! ! R17 R(12,13) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,17) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,17) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,16) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,16) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,15) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,15) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,12) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,12) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,11) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A25 A(8,12,13) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 180.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(17,1,2,16) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(17,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,15) 180.0 estimate D2E/DX2 ! ! D11 D(16,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(16,2,3,15) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 180.0 estimate D2E/DX2 ! ! D15 D(15,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(15,3,4,14) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(14,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(14,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) -160.0 estimate D2E/DX2 ! ! D26 D(4,5,8,12) 20.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 20.0 estimate D2E/DX2 ! ! D28 D(6,5,8,12) -160.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(5,8,9,11) 0.0 estimate D2E/DX2 ! ! D31 D(12,8,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(12,8,9,11) 180.0 estimate D2E/DX2 ! ! D33 D(5,8,12,13) -180.0 estimate D2E/DX2 ! ! D34 D(9,8,12,13) 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= 86 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 6 0 3.835169 0.387723 -2.019793 10 1 0 4.779136 0.387723 -2.564793 11 1 0 2.919665 0.710579 -2.515492 12 8 0 5.060853 -0.444297 -0.087846 13 1 0 5.970179 -0.444297 -0.612846 14 1 0 3.411274 0.000000 1.969500 15 1 0 1.233653 0.000000 3.226750 16 1 0 -0.943968 0.000000 1.969500 17 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 C 4.351829 5.169333 4.918848 3.726195 2.470008 10 H 5.437705 6.237382 5.901295 4.627024 3.474630 11 H 3.918809 4.955089 4.999091 4.029031 2.652782 12 O 5.081077 5.300643 4.449009 3.034975 2.632793 13 H 6.017975 6.323861 5.494757 4.076555 3.583727 14 H 3.939000 3.454536 2.184034 1.090000 2.184034 15 H 3.454536 2.184034 1.090000 2.184034 3.454536 16 H 2.184034 1.090000 2.184034 3.454536 3.939000 17 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 C 2.937325 2.639230 1.309000 0.000000 10 H 4.019042 3.647225 2.080479 1.090000 0.000000 11 H 2.568899 1.963739 2.080479 1.090000 1.887935 12 O 3.903170 4.217113 1.500000 2.434539 2.628096 13 H 4.758357 4.903750 2.219797 2.688872 2.433298 14 H 3.454536 4.355242 2.767081 4.030444 4.751967 15 H 3.939000 5.029000 4.750285 5.868938 6.801673 16 H 3.454536 4.355242 5.479000 6.237382 7.311912 17 H 2.184034 2.514500 4.750285 5.016521 6.081432 11 12 13 14 15 11 H 0.000000 12 O 3.436843 0.000000 13 H 3.776168 1.050000 0.000000 14 H 4.567467 2.674169 3.662500 0.000000 15 H 6.026682 5.082460 6.113475 2.514500 0.000000 16 H 5.962192 6.363014 7.394007 4.355242 2.514500 17 H 4.394931 6.038564 6.928740 5.029000 4.355242 16 17 16 H 0.000000 17 H 2.514500 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] 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 -1.995111 1.177097 -0.148110 2 6 0 -2.661860 -0.074127 -0.009965 3 6 0 -1.905132 -1.272057 0.136755 4 6 0 -0.481655 -1.218763 0.145330 5 6 0 0.185094 0.032461 0.007185 6 6 0 -0.571634 1.230391 -0.139535 7 1 0 -0.061450 2.187804 -0.245242 8 6 0 1.723988 0.090076 0.016455 9 6 0 2.335178 1.216635 0.282527 10 1 0 3.424395 1.257414 0.289089 11 1 0 1.754897 2.113936 0.497524 12 8 0 2.522540 -1.144742 -0.279411 13 1 0 3.571786 -1.105459 -0.273091 14 1 0 0.097379 -2.135396 0.257598 15 1 0 -2.415316 -2.229470 0.242461 16 1 0 -3.751077 -0.114907 -0.016526 17 1 0 -2.574144 2.093730 -0.260378 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5873373 1.1362524 0.8744091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 309 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted basis functions of A symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.6559300162 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= 291 RedAO= T EigKep= 3.26D-06 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -384.955445220 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0065 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15187 -10.25092 -10.20915 -10.19273 -10.19116 Alpha occ. eigenvalues -- -10.18916 -10.18870 -10.18765 -10.16351 -1.00284 Alpha occ. eigenvalues -- -0.85551 -0.79013 -0.74880 -0.73208 -0.62800 Alpha occ. eigenvalues -- -0.61000 -0.57083 -0.52524 -0.49680 -0.46824 Alpha occ. eigenvalues -- -0.45904 -0.44661 -0.42855 -0.40064 -0.38696 Alpha occ. eigenvalues -- -0.36283 -0.35730 -0.35553 -0.34527 -0.27902 Alpha occ. eigenvalues -- -0.25964 -0.23399 Alpha virt. eigenvalues -- -0.04612 -0.02665 -0.01507 0.00665 0.01962 Alpha virt. eigenvalues -- 0.02612 0.03188 0.03607 0.05344 0.05569 Alpha virt. eigenvalues -- 0.05832 0.06564 0.08207 0.08531 0.08994 Alpha virt. eigenvalues -- 0.09869 0.10371 0.11303 0.12085 0.12785 Alpha virt. eigenvalues -- 0.13629 0.14090 0.14454 0.15137 0.15296 Alpha virt. eigenvalues -- 0.15703 0.16481 0.17066 0.17302 0.18254 Alpha virt. eigenvalues -- 0.19162 0.19650 0.19949 0.20427 0.20943 Alpha virt. eigenvalues -- 0.21600 0.22281 0.22739 0.23058 0.23221 Alpha virt. eigenvalues -- 0.24421 0.25459 0.25571 0.26342 0.27887 Alpha virt. eigenvalues -- 0.28774 0.29932 0.30272 0.30515 0.31210 Alpha virt. eigenvalues -- 0.32882 0.34661 0.35405 0.37247 0.39461 Alpha virt. eigenvalues -- 0.42443 0.46976 0.48315 0.48786 0.49956 Alpha virt. eigenvalues -- 0.50448 0.50818 0.51635 0.51775 0.53659 Alpha virt. eigenvalues -- 0.54117 0.54631 0.55310 0.56163 0.57296 Alpha virt. eigenvalues -- 0.58154 0.59352 0.61770 0.62586 0.62972 Alpha virt. eigenvalues -- 0.63308 0.64423 0.65859 0.66323 0.66747 Alpha virt. eigenvalues -- 0.67989 0.69450 0.70372 0.71198 0.71396 Alpha virt. eigenvalues -- 0.74357 0.75373 0.76246 0.77176 0.77953 Alpha virt. eigenvalues -- 0.78613 0.79531 0.80477 0.80564 0.81966 Alpha virt. eigenvalues -- 0.83744 0.85376 0.86318 0.86957 0.87818 Alpha virt. eigenvalues -- 0.90728 0.91348 0.95099 0.99790 1.03089 Alpha virt. eigenvalues -- 1.04206 1.04828 1.06963 1.10315 1.12227 Alpha virt. eigenvalues -- 1.13994 1.15580 1.16753 1.17854 1.18887 Alpha virt. eigenvalues -- 1.22560 1.23598 1.23808 1.27035 1.27991 Alpha virt. eigenvalues -- 1.29268 1.30433 1.30582 1.31802 1.33091 Alpha virt. eigenvalues -- 1.35004 1.40175 1.41042 1.42829 1.44765 Alpha virt. eigenvalues -- 1.48138 1.49179 1.51343 1.53129 1.55006 Alpha virt. eigenvalues -- 1.57392 1.59286 1.59866 1.64593 1.66190 Alpha virt. eigenvalues -- 1.67211 1.70500 1.72253 1.76142 1.77522 Alpha virt. eigenvalues -- 1.78581 1.86140 1.91096 1.93252 1.97128 Alpha virt. eigenvalues -- 2.01089 2.01898 2.08175 2.10051 2.14394 Alpha virt. eigenvalues -- 2.18520 2.20933 2.23000 2.29616 2.30504 Alpha virt. eigenvalues -- 2.31970 2.42438 2.46715 2.51655 2.56747 Alpha virt. eigenvalues -- 2.61224 2.62139 2.62832 2.64917 2.70522 Alpha virt. eigenvalues -- 2.71838 2.74452 2.75278 2.77502 2.80107 Alpha virt. eigenvalues -- 2.80793 2.82203 2.82456 2.82832 2.83943 Alpha virt. eigenvalues -- 2.89618 2.92315 2.93923 2.95756 3.02194 Alpha virt. eigenvalues -- 3.04479 3.06557 3.07762 3.12701 3.15290 Alpha virt. eigenvalues -- 3.16775 3.19778 3.22009 3.26874 3.27772 Alpha virt. eigenvalues -- 3.30801 3.31271 3.31803 3.33843 3.33937 Alpha virt. eigenvalues -- 3.36467 3.40858 3.42359 3.44422 3.46776 Alpha virt. eigenvalues -- 3.50275 3.50517 3.51684 3.54322 3.55186 Alpha virt. eigenvalues -- 3.56615 3.57662 3.58223 3.59962 3.62310 Alpha virt. eigenvalues -- 3.65958 3.67847 3.68811 3.71468 3.73028 Alpha virt. eigenvalues -- 3.73902 3.74661 3.75760 3.77495 3.83192 Alpha virt. eigenvalues -- 3.86597 3.89021 3.90826 3.92889 3.94896 Alpha virt. eigenvalues -- 3.99476 4.03450 4.09186 4.15807 4.20908 Alpha virt. eigenvalues -- 4.42782 4.47141 4.56006 4.69076 4.74623 Alpha virt. eigenvalues -- 4.99451 5.01797 5.16537 5.35027 5.67961 Alpha virt. eigenvalues -- 6.81895 6.93472 6.96339 7.28569 7.34999 Alpha virt. eigenvalues -- 23.66214 23.74438 23.91376 23.94667 23.99852 Alpha virt. eigenvalues -- 24.05088 24.05941 24.23033 49.93267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.622714 0.415945 0.060065 -0.153358 -0.017395 -0.168162 2 C 0.415945 5.123599 0.394165 0.147843 -0.296707 -0.054471 3 C 0.060065 0.394165 6.209516 -1.311249 0.646539 0.357844 4 C -0.153358 0.147843 -1.311249 8.779797 -0.538790 -1.623495 5 C -0.017395 -0.296707 0.646539 -0.538790 6.515197 0.157504 6 C -0.168162 -0.054471 0.357844 -1.623495 0.157504 7.471070 7 H -0.043692 0.014481 -0.004288 0.001463 -0.077431 0.409679 8 C -0.034390 0.005002 -0.326333 0.225559 -0.622516 0.279938 9 C 0.139551 -0.000657 -0.163889 0.111929 -0.552671 -0.130614 10 H -0.000147 -0.000178 0.002113 0.004393 0.025054 -0.007065 11 H 0.005863 -0.001204 0.002621 -0.007635 0.012612 0.016073 12 O -0.003796 -0.004475 -0.019732 -0.048711 -0.101160 0.013516 13 H 0.000731 0.000355 -0.002837 0.025467 0.022531 -0.010746 14 H -0.007178 0.026212 -0.054249 0.430620 -0.061294 0.012559 15 H 0.022332 -0.062774 0.414099 -0.049237 0.018376 -0.011490 16 H -0.066335 0.422850 -0.069492 0.028875 -0.002241 0.019718 17 H 0.401351 -0.058611 0.018500 -0.005287 0.023309 -0.042740 7 8 9 10 11 12 1 C -0.043692 -0.034390 0.139551 -0.000147 0.005863 -0.003796 2 C 0.014481 0.005002 -0.000657 -0.000178 -0.001204 -0.004475 3 C -0.004288 -0.326333 -0.163889 0.002113 0.002621 -0.019732 4 C 0.001463 0.225559 0.111929 0.004393 -0.007635 -0.048711 5 C -0.077431 -0.622516 -0.552671 0.025054 0.012612 -0.101160 6 C 0.409679 0.279938 -0.130614 -0.007065 0.016073 0.013516 7 H 0.588202 0.029796 -0.005406 -0.000092 0.003924 -0.000279 8 C 0.029796 5.898695 0.128659 -0.094279 0.007283 0.400379 9 C -0.005406 0.128659 6.162511 0.444010 0.307352 -0.107713 10 H -0.000092 -0.094279 0.444010 0.586689 -0.036382 -0.011808 11 H 0.003924 0.007283 0.307352 -0.036382 0.588768 0.011472 12 O -0.000279 0.400379 -0.107713 -0.011808 0.011472 8.131612 13 H -0.000020 0.025460 -0.066745 0.004597 0.000290 0.236226 14 H -0.000342 -0.012920 0.004188 -0.000021 -0.000011 0.004761 15 H 0.000091 0.003079 0.000337 -0.000001 0.000002 0.000055 16 H -0.000368 0.001131 0.000036 -0.000000 -0.000000 -0.000000 17 H -0.005181 -0.001908 0.000779 -0.000001 0.000013 0.000021 13 14 15 16 17 1 C 0.000731 -0.007178 0.022332 -0.066335 0.401351 2 C 0.000355 0.026212 -0.062774 0.422850 -0.058611 3 C -0.002837 -0.054249 0.414099 -0.069492 0.018500 4 C 0.025467 0.430620 -0.049237 0.028875 -0.005287 5 C 0.022531 -0.061294 0.018376 -0.002241 0.023309 6 C -0.010746 0.012559 -0.011490 0.019718 -0.042740 7 H -0.000020 -0.000342 0.000091 -0.000368 -0.005181 8 C 0.025460 -0.012920 0.003079 0.001131 -0.001908 9 C -0.066745 0.004188 0.000337 0.000036 0.000779 10 H 0.004597 -0.000021 -0.000001 -0.000000 -0.000001 11 H 0.000290 -0.000011 0.000002 -0.000000 0.000013 12 O 0.236226 0.004761 0.000055 -0.000000 0.000021 13 H 0.484443 -0.000679 -0.000001 0.000000 -0.000000 14 H -0.000679 0.543387 -0.004687 -0.000329 0.000071 15 H -0.000001 -0.004687 0.580881 -0.004721 -0.000363 16 H 0.000000 -0.000329 -0.004721 0.583511 -0.004694 17 H -0.000000 0.000071 -0.000363 -0.004694 0.581448 Mulliken charges: 1 1 C -0.174101 2 C -0.071376 3 C -0.153393 4 C -0.018185 5 C 0.849083 6 C -0.689118 7 H 0.089464 8 C 0.087364 9 C -0.271657 10 H 0.083117 11 H 0.088959 12 O -0.500369 13 H 0.280928 14 H 0.119911 15 H 0.094021 16 H 0.092059 17 H 0.093294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080807 2 C 0.020683 3 C -0.059372 4 C 0.101726 5 C 0.849083 6 C -0.599654 8 C 0.087364 9 C -0.099581 12 O -0.219441 Electronic spatial extent (au): = 1293.8474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4295 Y= 0.8336 Z= 0.2328 Tot= 0.9662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9797 YY= -50.0121 ZZ= -59.3979 XY= 0.4533 XZ= 0.1968 YZ= -0.8568 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1502 YY= 0.1178 ZZ= -9.2680 XY= 0.4533 XZ= 0.1968 YZ= -0.8568 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.9239 YYY= -0.6363 ZZZ= -1.7056 XYY= -3.1262 XXY= -7.7895 XXZ= -2.3172 XZZ= 5.0956 YZZ= -2.0511 YYZ= 1.4438 XYZ= 2.0454 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -952.4102 YYYY= -421.6056 ZZZZ= -83.2790 XXXY= -53.7667 XXXZ= -12.5192 YYYX= -6.4816 YYYZ= -3.0857 ZZZX= -4.5172 ZZZY= 0.8882 XXYY= -263.2552 XXZZ= -246.1818 YYZZ= -96.9749 XXYZ= 0.8217 YYXZ= 1.6262 ZZXY= -5.8772 N-N= 3.916559300162D+02 E-N=-1.678861649245D+03 KE= 3.824799949904D+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 0.024079946 0.001213555 0.011218520 2 6 0.020312192 0.000033182 -0.009855901 3 6 -0.000737103 0.000390326 -0.025485177 4 6 -0.022591216 -0.000902214 -0.006664465 5 6 0.021500010 -0.007059189 0.012701985 6 6 -0.006383391 -0.000254370 0.022995939 7 1 -0.002048682 -0.001966066 0.007026086 8 6 0.026141256 -0.015435448 0.029399280 9 6 0.007604059 0.007055044 -0.025946172 10 1 -0.006728983 0.001224614 -0.001760908 11 1 0.010281963 0.000060493 0.000053078 12 8 -0.008688889 0.008748657 -0.020713877 13 1 -0.067577637 0.007711845 0.016760779 14 1 -0.004245433 -0.000519574 -0.004250876 15 1 0.000222730 0.000083482 -0.004986684 16 1 0.004162343 -0.000226110 -0.002509151 17 1 0.004696834 -0.000158227 0.002017544 ------------------------------------------------------------------- Cartesian Forces: Max 0.067577637 RMS 0.015367935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070731141 RMS 0.016843037 Search for a local minimum. Step number 1 out of a maximum of 86 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 0.00369 0.01295 0.01486 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03293 0.03293 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23483 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.38396 0.38584 0.39877 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.64754 RFO step: Lambda=-5.72723066D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.09424330 RMS(Int)= 0.00262980 Iteration 2 RMS(Cart)= 0.00383521 RMS(Int)= 0.00010500 Iteration 3 RMS(Cart)= 0.00001242 RMS(Int)= 0.00010477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02825 0.00000 -0.04443 -0.04441 2.64750 R2 2.69191 -0.03112 0.00000 -0.04871 -0.04871 2.64321 R3 2.05980 -0.00508 0.00000 -0.00932 -0.00932 2.05049 R4 2.69191 -0.03045 0.00000 -0.04788 -0.04787 2.64405 R5 2.05980 -0.00486 0.00000 -0.00892 -0.00892 2.05088 R6 2.69191 -0.02935 0.00000 -0.04597 -0.04597 2.64595 R7 2.05980 -0.00499 0.00000 -0.00915 -0.00915 2.05065 R8 2.69191 -0.02551 0.00000 -0.03973 -0.03974 2.65218 R9 2.05980 -0.00580 0.00000 -0.01065 -0.01065 2.04915 R10 2.69191 -0.02382 0.00000 -0.03708 -0.03709 2.65483 R11 2.91018 -0.03264 0.00000 -0.07091 -0.07091 2.83927 R12 2.05980 -0.00703 0.00000 -0.01289 -0.01289 2.04691 R13 2.47365 0.02917 0.00000 0.03078 0.03078 2.50444 R14 2.83459 -0.07073 0.00000 -0.13809 -0.13809 2.69650 R15 2.05980 -0.00495 0.00000 -0.00908 -0.00908 2.05072 R16 2.05980 -0.00864 0.00000 -0.01586 -0.01586 2.04394 R17 1.98421 -0.06690 0.00000 -0.10914 -0.10914 1.87507 A1 2.09440 0.00220 0.00000 0.00541 0.00542 2.09981 A2 2.09440 -0.00048 0.00000 -0.00059 -0.00059 2.09380 A3 2.09440 -0.00172 0.00000 -0.00482 -0.00483 2.08957 A4 2.09440 -0.00098 0.00000 -0.00353 -0.00351 2.09089 A5 2.09440 0.00040 0.00000 0.00144 0.00143 2.09583 A6 2.09440 0.00059 0.00000 0.00209 0.00207 2.09647 A7 2.09440 0.00047 0.00000 0.00073 0.00074 2.09513 A8 2.09440 -0.00001 0.00000 0.00042 0.00042 2.09481 A9 2.09440 -0.00047 0.00000 -0.00115 -0.00116 2.09324 A10 2.09440 0.00188 0.00000 0.00524 0.00522 2.09962 A11 2.09440 0.00067 0.00000 0.00288 0.00289 2.09728 A12 2.09440 -0.00254 0.00000 -0.00812 -0.00811 2.08629 A13 2.09440 -0.00364 0.00000 -0.00827 -0.00830 2.08610 A14 2.09440 -0.00439 0.00000 -0.01089 -0.01087 2.08352 A15 2.09440 0.00802 0.00000 0.01916 0.01917 2.11356 A16 2.09440 0.00007 0.00000 0.00042 0.00041 2.09480 A17 2.09440 -0.00214 0.00000 -0.00744 -0.00743 2.08696 A18 2.09440 0.00208 0.00000 0.00701 0.00702 2.10141 A19 2.09440 0.03489 0.00000 0.08448 0.08445 2.17885 A20 2.09440 -0.04384 0.00000 -0.10614 -0.10616 1.98823 A21 2.09440 0.00895 0.00000 0.02166 0.02163 2.11603 A22 2.09440 0.00327 0.00000 0.01121 0.01119 2.10559 A23 2.09440 0.00378 0.00000 0.01295 0.01294 2.10733 A24 2.09440 -0.00706 0.00000 -0.02416 -0.02417 2.07023 A25 2.09440 -0.04117 0.00000 -0.14097 -0.14097 1.95343 D1 0.00000 -0.00009 0.00000 -0.00095 -0.00095 -0.00095 D2 3.14159 0.00025 0.00000 0.00248 0.00249 -3.13911 D3 3.14159 -0.00051 0.00000 -0.00512 -0.00513 3.13646 D4 -0.00000 -0.00017 0.00000 -0.00169 -0.00170 -0.00170 D5 -0.00000 -0.00040 0.00000 -0.00400 -0.00402 -0.00402 D6 3.14159 -0.00084 0.00000 -0.00834 -0.00835 3.13324 D7 3.14159 0.00002 0.00000 0.00017 0.00015 -3.14144 D8 0.00000 -0.00042 0.00000 -0.00418 -0.00418 -0.00418 D9 0.00000 0.00014 0.00000 0.00146 0.00147 0.00147 D10 3.14159 0.00021 0.00000 0.00216 0.00217 -3.13942 D11 3.14159 -0.00020 0.00000 -0.00196 -0.00196 3.13963 D12 -0.00000 -0.00013 0.00000 -0.00126 -0.00126 -0.00126 D13 -0.00000 0.00030 0.00000 0.00297 0.00298 0.00298 D14 3.14159 0.00008 0.00000 0.00082 0.00081 -3.14078 D15 3.14159 0.00023 0.00000 0.00227 0.00228 -3.13931 D16 0.00000 0.00001 0.00000 0.00011 0.00011 0.00011 D17 0.00000 -0.00079 0.00000 -0.00791 -0.00790 -0.00790 D18 3.14159 -0.00048 0.00000 -0.00467 -0.00470 3.13689 D19 3.14159 -0.00057 0.00000 -0.00576 -0.00575 3.13585 D20 -0.00000 -0.00027 0.00000 -0.00251 -0.00254 -0.00254 D21 0.00000 0.00084 0.00000 0.00843 0.00841 0.00841 D22 3.14159 0.00128 0.00000 0.01277 0.01278 -3.12882 D23 3.14159 0.00053 0.00000 0.00518 0.00515 -3.13645 D24 -0.00000 0.00097 0.00000 0.00953 0.00952 0.00952 D25 -2.79253 0.00139 0.00000 0.01615 0.01600 -2.77652 D26 0.34907 0.00007 0.00000 0.00253 0.00267 0.35173 D27 0.34907 0.00169 0.00000 0.01940 0.01926 0.36833 D28 -2.79253 0.00037 0.00000 0.00578 0.00592 -2.78660 D29 3.14159 -0.00020 0.00000 -0.00298 -0.00329 3.13830 D30 0.00000 0.00097 0.00000 0.00666 0.00634 0.00634 D31 -0.00000 0.00113 0.00000 0.01065 0.01097 0.01097 D32 3.14159 0.00229 0.00000 0.02028 0.02060 -3.12099 D33 3.14159 0.00122 0.00000 0.01368 0.01327 -3.12833 D34 0.00000 -0.00010 0.00000 0.00005 0.00046 0.00046 Item Value Threshold Converged? Maximum Force 0.070731 0.000450 NO RMS Force 0.016843 0.000300 NO Maximum Displacement 0.484718 0.001800 NO RMS Displacement 0.093911 0.001200 NO Predicted change in Energy=-2.939427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026598 -0.010925 0.027828 2 6 0 0.050380 -0.007208 1.428618 3 6 0 1.276173 -0.003867 2.103229 4 6 0 2.474695 -0.002461 1.379325 5 6 0 2.454298 -0.000775 -0.023997 6 6 0 1.221963 -0.010169 -0.698485 7 1 0 1.189696 -0.020943 -1.781128 8 6 0 3.752704 0.006867 -0.779982 9 6 0 3.893730 0.397547 -2.038503 10 1 0 4.867027 0.377679 -2.518032 11 1 0 3.043665 0.751011 -2.606244 12 8 0 4.871082 -0.437765 -0.013399 13 1 0 5.713678 -0.409415 -0.536639 14 1 0 3.425815 -0.000632 1.900110 15 1 0 1.298860 -0.003024 3.188149 16 1 0 -0.879344 -0.010144 1.988476 17 1 0 -0.922468 -0.018344 -0.498096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400997 0.000000 3 C 2.422555 1.399170 0.000000 4 C 2.796390 2.424821 1.400176 0.000000 5 C 2.428274 2.808728 2.431682 1.403471 0.000000 6 C 1.398724 2.428411 2.802245 2.426251 1.404874 7 H 2.150633 3.405980 3.885356 3.411748 2.164979 8 C 3.812708 4.311069 3.800819 2.509184 1.502475 9 C 4.403554 5.191926 4.915962 3.722260 2.507760 10 H 5.482898 6.238932 5.864798 4.588807 3.490659 11 H 4.076957 5.080823 5.086551 4.095877 2.753278 12 O 4.863427 5.050144 4.194252 2.805680 2.455996 13 H 5.728900 6.008074 5.179269 3.785174 3.324658 14 H 3.880750 3.408212 2.159220 1.084366 2.155466 15 H 3.406808 2.157468 1.085158 2.157413 3.413637 16 H 2.159831 1.085281 2.158578 3.408915 3.894008 17 H 1.085070 2.158422 3.406042 3.881454 3.409930 6 7 8 9 10 6 C 0.000000 7 H 1.083177 0.000000 8 C 2.532110 2.751740 0.000000 9 C 3.016657 2.748304 1.325290 0.000000 10 H 4.092392 3.771564 2.097626 1.085196 0.000000 11 H 2.745458 2.171159 2.095643 1.081608 1.863279 12 O 3.737412 4.105022 1.426926 2.398752 2.634037 13 H 4.512327 4.708086 2.019388 2.493791 2.293959 14 H 3.407309 4.307221 2.699964 3.986247 4.662637 15 H 3.887401 4.970508 4.665566 5.849077 6.740716 16 H 3.411048 4.300111 5.396343 6.258195 7.312988 17 H 2.153789 2.471319 4.683730 5.073616 6.144529 11 12 13 14 15 11 H 0.000000 12 O 3.387548 0.000000 13 H 3.571949 0.992246 0.000000 14 H 4.584565 2.437499 3.367368 0.000000 15 H 6.098188 4.816604 5.790494 2.486561 0.000000 16 H 6.089401 6.103913 7.071319 4.306076 2.486732 17 H 4.557018 5.828899 6.647771 4.965811 4.303828 16 17 16 H 0.000000 17 H 2.486960 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] 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 -1.948222 1.178857 -0.141160 2 6 0 -2.609699 -0.047522 0.004561 3 6 0 -1.867686 -1.225255 0.146119 4 6 0 -0.468354 -1.176691 0.143754 5 6 0 0.197305 0.050873 0.003340 6 6 0 -0.550474 1.230964 -0.144594 7 1 0 -0.051348 2.184610 -0.265865 8 6 0 1.699490 0.079685 0.009693 9 6 0 2.435090 1.148563 0.279484 10 1 0 3.518723 1.091576 0.267574 11 1 0 1.968704 2.093149 0.524675 12 8 0 2.303492 -1.177729 -0.290655 13 1 0 3.294198 -1.128001 -0.266577 14 1 0 0.108687 -2.088301 0.252567 15 1 0 -2.376273 -2.177393 0.257205 16 1 0 -3.694369 -0.083940 0.004393 17 1 0 -2.520959 2.093286 -0.255922 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6936448 1.1925875 0.9144522 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 309 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted basis functions of A symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2199534131 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= 291 RedAO= T EigKep= 2.77D-06 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198685/Gau-1484893.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999927 0.000108 -0.003515 0.011554 Ang= 1.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -384.985492557 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007322916 0.000627483 0.002259000 2 6 0.005487181 -0.000023983 -0.002640767 3 6 0.000021058 0.000197367 -0.008232119 4 6 -0.007776221 -0.000458972 0.000810771 5 6 0.015066470 -0.002710654 -0.000345832 6 6 -0.003341146 0.000767121 0.009083604 7 1 0.000147392 -0.000993632 0.000983665 8 6 0.015469700 -0.009601767 0.019996039 9 6 0.001745629 0.002093773 -0.008018665 10 1 -0.002390109 0.000471568 -0.001509249 11 1 0.002827706 0.000381307 -0.000358065 12 8 -0.008963704 0.007193171 -0.016890045 13 1 -0.026430318 0.002553971 0.008158226 14 1 -0.001634308 -0.000312533 -0.001627470 15 1 0.000250681 0.000054539 -0.001296525 16 1 0.001055033 -0.000098573 -0.000788470 17 1 0.001142040 -0.000140186 0.000415903 ------------------------------------------------------------------- Cartesian Forces: Max 0.026430318 RMS 0.007105681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035468902 RMS 0.006562167 Search for a local minimum. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.00D-02 DEPred=-2.94D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.1024D-01 Trust test= 1.02D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.01291 0.01604 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.03293 0.03296 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16605 0.21990 0.22005 0.23399 Eigenvalues --- 0.24443 0.24999 0.26860 0.27368 0.30015 Eigenvalues --- 0.34807 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34970 0.38280 0.38499 0.39284 Eigenvalues --- 0.41771 0.41790 0.41790 0.43892 0.64604 RFO step: Lambda=-2.25643700D-03 EMin= 2.37396176D-03 Quartic linear search produced a step of 0.48078. Iteration 1 RMS(Cart)= 0.10766846 RMS(Int)= 0.00327393 Iteration 2 RMS(Cart)= 0.00588855 RMS(Int)= 0.00005107 Iteration 3 RMS(Cart)= 0.00001373 RMS(Int)= 0.00005029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64750 -0.00802 -0.02135 0.00471 -0.01665 2.63085 R2 2.64321 -0.00959 -0.02342 0.00252 -0.02090 2.62231 R3 2.05049 -0.00120 -0.00448 0.00221 -0.00227 2.04822 R4 2.64405 -0.00837 -0.02301 0.00615 -0.01686 2.62719 R5 2.05088 -0.00131 -0.00429 0.00143 -0.00286 2.04803 R6 2.64595 -0.00881 -0.02210 0.00341 -0.01869 2.62726 R7 2.05065 -0.00129 -0.00440 0.00169 -0.00271 2.04794 R8 2.65218 -0.00579 -0.01911 0.00952 -0.00958 2.64259 R9 2.04915 -0.00222 -0.00512 -0.00105 -0.00617 2.04299 R10 2.65483 -0.00646 -0.01783 0.00506 -0.01277 2.64206 R11 2.83927 -0.01601 -0.03409 -0.02393 -0.05802 2.78125 R12 2.04691 -0.00098 -0.00620 0.00594 -0.00026 2.04665 R13 2.50444 0.01049 0.01480 0.00274 0.01754 2.52197 R14 2.69650 -0.03547 -0.06639 -0.05113 -0.11752 2.57897 R15 2.05072 -0.00149 -0.00436 0.00081 -0.00355 2.04717 R16 2.04394 -0.00191 -0.00762 0.00432 -0.00331 2.04064 R17 1.87507 -0.02667 -0.05247 -0.01603 -0.06851 1.80657 A1 2.09981 0.00032 0.00260 -0.00354 -0.00094 2.09887 A2 2.09380 0.00003 -0.00029 0.00139 0.00111 2.09491 A3 2.08957 -0.00036 -0.00232 0.00216 -0.00017 2.08940 A4 2.09089 -0.00052 -0.00169 -0.00121 -0.00290 2.08798 A5 2.09583 0.00013 0.00069 -0.00029 0.00040 2.09622 A6 2.09647 0.00040 0.00100 0.00151 0.00251 2.09898 A7 2.09513 0.00068 0.00035 0.00363 0.00398 2.09911 A8 2.09481 -0.00006 0.00020 -0.00001 0.00019 2.09500 A9 2.09324 -0.00063 -0.00056 -0.00361 -0.00417 2.08907 A10 2.09962 0.00051 0.00251 -0.00089 0.00162 2.10123 A11 2.09728 0.00040 0.00139 0.00086 0.00225 2.09953 A12 2.08629 -0.00091 -0.00390 0.00003 -0.00386 2.08242 A13 2.08610 -0.00228 -0.00399 -0.00583 -0.00989 2.07621 A14 2.08352 0.00167 -0.00523 0.01897 0.01367 2.09719 A15 2.11356 0.00061 0.00922 -0.01308 -0.00394 2.10963 A16 2.09480 0.00128 0.00020 0.00796 0.00815 2.10296 A17 2.08696 -0.00052 -0.00357 0.00443 0.00085 2.08781 A18 2.10141 -0.00076 0.00337 -0.01241 -0.00904 2.09237 A19 2.17885 0.00798 0.04060 -0.02571 0.01483 2.19368 A20 1.98823 -0.01409 -0.05104 0.00867 -0.04243 1.94580 A21 2.11603 0.00611 0.01040 0.01733 0.02767 2.14369 A22 2.10559 0.00193 0.00538 0.00623 0.01159 2.11717 A23 2.10733 0.00109 0.00622 -0.00315 0.00305 2.11038 A24 2.07023 -0.00302 -0.01162 -0.00296 -0.01460 2.05563 A25 1.95343 -0.01449 -0.06777 0.01108 -0.05669 1.89674 D1 -0.00095 -0.00004 -0.00045 0.00160 0.00117 0.00022 D2 -3.13911 0.00010 0.00120 -0.00274 -0.00152 -3.14063 D3 3.13646 -0.00025 -0.00247 0.00374 0.00127 3.13773 D4 -0.00170 -0.00011 -0.00082 -0.00060 -0.00143 -0.00313 D5 -0.00402 -0.00011 -0.00193 0.00960 0.00766 0.00364 D6 3.13324 -0.00040 -0.00402 0.00558 0.00152 3.13475 D7 -3.14144 0.00010 0.00007 0.00747 0.00756 -3.13388 D8 -0.00418 -0.00019 -0.00201 0.00345 0.00141 -0.00277 D9 0.00147 0.00003 0.00071 -0.00439 -0.00367 -0.00220 D10 -3.13942 0.00008 0.00104 -0.00446 -0.00344 3.14033 D11 3.13963 -0.00011 -0.00094 -0.00005 -0.00097 3.13866 D12 -0.00126 -0.00007 -0.00061 -0.00013 -0.00074 -0.00200 D13 0.00298 0.00013 0.00143 -0.00406 -0.00266 0.00032 D14 -3.14078 0.00006 0.00039 0.00038 0.00071 -3.14008 D15 -3.13931 0.00009 0.00110 -0.00398 -0.00289 3.14098 D16 0.00011 0.00002 0.00005 0.00046 0.00048 0.00059 D17 -0.00790 -0.00027 -0.00380 0.01523 0.01138 0.00348 D18 3.13689 -0.00034 -0.00226 -0.00850 -0.01087 3.12602 D19 3.13585 -0.00020 -0.00276 0.01082 0.00804 -3.13930 D20 -0.00254 -0.00027 -0.00122 -0.01291 -0.01421 -0.01675 D21 0.00841 0.00026 0.00404 -0.01794 -0.01387 -0.00546 D22 -3.12882 0.00055 0.00614 -0.01393 -0.00773 -3.13654 D23 -3.13645 0.00034 0.00247 0.00627 0.00859 -3.12786 D24 0.00952 0.00063 0.00457 0.01029 0.01473 0.02424 D25 -2.77652 0.00023 0.00769 -0.17300 -0.16515 -2.94167 D26 0.35173 -0.00014 0.00128 -0.14766 -0.14642 0.20531 D27 0.36833 0.00016 0.00926 -0.19713 -0.18783 0.18050 D28 -2.78660 -0.00021 0.00285 -0.17180 -0.16910 -2.95570 D29 3.13830 0.00013 -0.00158 0.02022 0.01868 -3.12620 D30 0.00634 0.00039 0.00305 0.00594 0.00904 0.01538 D31 0.01097 0.00066 0.00527 -0.00677 -0.00154 0.00942 D32 -3.12099 0.00092 0.00990 -0.02105 -0.01119 -3.13218 D33 -3.12833 0.00075 0.00638 0.04769 0.05397 -3.07436 D34 0.00046 0.00042 0.00022 0.07165 0.07198 0.07244 Item Value Threshold Converged? Maximum Force 0.035469 0.000450 NO RMS Force 0.006562 0.000300 NO Maximum Displacement 0.421578 0.001800 NO RMS Displacement 0.107075 0.001200 NO Predicted change in Energy=-5.780005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058899 0.048334 0.028718 2 6 0 0.075014 -0.010646 1.419562 3 6 0 1.291097 -0.061968 2.091348 4 6 0 2.485522 -0.057166 1.379851 5 6 0 2.476475 -0.000347 -0.017365 6 6 0 1.249143 0.055665 -0.684640 7 1 0 1.224522 0.095335 -1.766674 8 6 0 3.744184 0.024264 -0.764643 9 6 0 3.876101 0.291967 -2.065416 10 1 0 4.846023 0.276745 -2.547697 11 1 0 3.015833 0.531490 -2.672592 12 8 0 4.805124 -0.272397 0.040899 13 1 0 5.609605 -0.186325 -0.468343 14 1 0 3.431381 -0.098478 1.901798 15 1 0 1.311272 -0.106832 3.173956 16 1 0 -0.856056 -0.017140 1.974198 17 1 0 -0.885590 0.084933 -0.501728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392187 0.000000 3 C 2.405186 1.390248 0.000000 4 C 2.779422 2.411283 1.390288 0.000000 5 C 2.418505 2.798550 2.419832 1.398400 0.000000 6 C 1.387665 2.410527 2.778796 2.409042 1.398119 7 H 2.141102 3.388909 3.861802 3.393228 2.153282 8 C 3.769791 4.270219 3.765866 2.487913 1.471773 9 C 4.360709 5.165743 4.907769 3.731684 2.497781 10 H 5.441198 6.211623 5.854311 4.594464 3.477660 11 H 4.034101 5.068338 5.101179 4.129169 2.761157 12 O 4.757065 4.933880 4.073942 2.686945 2.345211 13 H 5.577855 5.850363 5.021652 3.632135 3.170879 14 H 3.860520 3.391970 2.148971 1.081103 2.145847 15 H 3.388958 2.148368 1.083726 2.144794 3.399054 16 H 2.150889 1.083769 2.150814 3.394258 3.882315 17 H 1.083869 2.150174 3.388744 3.863279 3.397846 6 7 8 9 10 6 C 0.000000 7 H 1.083041 0.000000 8 C 2.496520 2.712529 0.000000 9 C 2.977127 2.675590 1.334570 0.000000 10 H 4.056773 3.709202 2.111180 1.083317 0.000000 11 H 2.701769 2.054194 2.104292 1.079859 1.852050 12 O 3.644041 4.027811 1.364734 2.370264 2.646518 13 H 4.372525 4.581916 1.900510 2.405086 2.263007 14 H 3.387563 4.285496 2.687530 4.011110 4.684016 15 H 3.862516 4.945526 4.631286 5.847085 6.736387 16 H 3.392136 4.282007 5.353986 6.229553 7.283379 17 H 2.142755 2.460237 4.637630 5.016142 6.088856 11 12 13 14 15 11 H 0.000000 12 O 3.348258 0.000000 13 H 3.478739 0.955994 0.000000 14 H 4.636225 2.319561 3.220240 0.000000 15 H 6.123325 4.695792 5.634566 2.472512 0.000000 16 H 6.073317 5.987634 6.913711 4.288819 2.478866 17 H 4.486999 5.727683 6.500942 4.944371 4.286448 16 17 16 H 0.000000 17 H 2.478205 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] 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 -1.904340 1.197845 -0.072578 2 6 0 -2.582611 -0.015353 0.006703 3 6 0 -1.862203 -1.202060 0.081050 4 6 0 -0.472115 -1.179655 0.073752 5 6 0 0.215442 0.035299 -0.007961 6 6 0 -0.516935 1.224201 -0.077748 7 1 0 0.000213 2.173333 -0.146191 8 6 0 1.687038 0.054433 0.004467 9 6 0 2.450360 1.139609 0.148720 10 1 0 3.531542 1.073409 0.133203 11 1 0 2.007775 2.115116 0.285105 12 8 0 2.204635 -1.197662 -0.159395 13 1 0 3.156410 -1.147603 -0.084936 14 1 0 0.088482 -2.102334 0.130138 15 1 0 -2.383530 -2.150056 0.144171 16 1 0 -3.666230 -0.033133 0.009659 17 1 0 -2.459554 2.126653 -0.134419 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7633870 1.2362358 0.9344630 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 309 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted basis functions of A symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.1194185386 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= 291 RedAO= T EigKep= 2.45D-06 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198685/Gau-1484893.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999976 0.000484 -0.000698 0.006853 Ang= 0.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -384.989500525 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0040 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 0.000236345 0.000236293 -0.001504746 2 6 -0.000209124 0.000082956 0.001188935 3 6 -0.000490294 -0.000088052 -0.000167923 4 6 -0.001244545 -0.000747216 0.000557096 5 6 -0.001566855 0.002347587 -0.000423395 6 6 -0.002955384 -0.000571185 0.001464652 7 1 -0.001020112 -0.000610972 0.001098584 8 6 -0.002667835 -0.001738786 0.000203003 9 6 0.000065854 0.000755060 -0.002827979 10 1 -0.000247485 0.000102547 -0.000503107 11 1 0.002348159 0.000535792 -0.000352424 12 8 -0.000022887 -0.000671782 0.004835859 13 1 0.007901904 0.000297127 -0.003555339 14 1 -0.000503719 0.000053052 0.000019459 15 1 0.000063871 0.000028824 -0.000063964 16 1 0.000157444 -0.000055625 -0.000024568 17 1 0.000154664 0.000044380 0.000055856 ------------------------------------------------------------------- Cartesian Forces: Max 0.007901904 RMS 0.001731142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008569836 RMS 0.001970181 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.01D-03 DEPred=-5.78D-03 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.4853D-01 1.1743D+00 Trust test= 6.93D-01 RLast= 3.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00372 0.01291 0.01656 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.03293 0.03296 0.15905 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.17040 0.21968 0.22006 0.22945 Eigenvalues --- 0.24993 0.25360 0.26720 0.29235 0.33576 Eigenvalues --- 0.34802 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34851 0.34969 0.38232 0.38343 0.41472 Eigenvalues --- 0.41723 0.41790 0.41924 0.47261 0.64084 RFO step: Lambda=-4.96047041D-04 EMin= 2.45560874D-03 Quartic linear search produced a step of -0.17509. Iteration 1 RMS(Cart)= 0.02381729 RMS(Int)= 0.00025883 Iteration 2 RMS(Cart)= 0.00032832 RMS(Int)= 0.00006125 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63085 0.00023 0.00291 -0.00322 -0.00031 2.63054 R2 2.62231 -0.00053 0.00366 -0.00540 -0.00175 2.62056 R3 2.04822 -0.00016 0.00040 -0.00097 -0.00057 2.04764 R4 2.62719 -0.00084 0.00295 -0.00549 -0.00254 2.62465 R5 2.04803 -0.00015 0.00050 -0.00103 -0.00053 2.04750 R6 2.62726 0.00034 0.00327 -0.00331 -0.00004 2.62723 R7 2.04794 -0.00006 0.00047 -0.00081 -0.00034 2.04761 R8 2.64259 0.00129 0.00168 0.00032 0.00201 2.64460 R9 2.04299 -0.00043 0.00108 -0.00230 -0.00122 2.04177 R10 2.64206 0.00291 0.00224 0.00310 0.00534 2.64740 R11 2.78125 0.00746 0.01016 0.01016 0.02032 2.80157 R12 2.04665 -0.00110 0.00004 -0.00296 -0.00291 2.04374 R13 2.52197 0.00408 -0.00307 0.00851 0.00544 2.52741 R14 2.57897 0.00696 0.02058 -0.00495 0.01563 2.59461 R15 2.04717 0.00000 0.00062 -0.00079 -0.00017 2.04700 R16 2.04064 -0.00155 0.00058 -0.00463 -0.00405 2.03659 R17 1.80657 0.00857 0.01199 0.00443 0.01642 1.82299 A1 2.09887 0.00027 0.00016 0.00070 0.00084 2.09971 A2 2.09491 -0.00011 -0.00019 -0.00000 -0.00019 2.09472 A3 2.08940 -0.00017 0.00003 -0.00072 -0.00069 2.08871 A4 2.08798 -0.00059 0.00051 -0.00349 -0.00301 2.08497 A5 2.09622 0.00036 -0.00007 0.00187 0.00180 2.09803 A6 2.09898 0.00023 -0.00044 0.00161 0.00117 2.10015 A7 2.09911 0.00054 -0.00070 0.00220 0.00148 2.10059 A8 2.09500 -0.00020 -0.00003 -0.00034 -0.00037 2.09463 A9 2.08907 -0.00034 0.00073 -0.00185 -0.00111 2.08796 A10 2.10123 0.00148 -0.00028 0.00590 0.00560 2.10684 A11 2.09953 -0.00101 -0.00039 -0.00354 -0.00393 2.09560 A12 2.08242 -0.00047 0.00068 -0.00236 -0.00168 2.08074 A13 2.07621 -0.00324 0.00173 -0.01243 -0.01080 2.06541 A14 2.09719 -0.00065 -0.00239 -0.00014 -0.00262 2.09457 A15 2.10963 0.00389 0.00069 0.01296 0.01356 2.12318 A16 2.10296 0.00153 -0.00143 0.00721 0.00576 2.10871 A17 2.08781 -0.00182 -0.00015 -0.00863 -0.00878 2.07903 A18 2.09237 0.00029 0.00158 0.00135 0.00294 2.09531 A19 2.19368 0.00191 -0.00260 0.01151 0.00877 2.20245 A20 1.94580 0.00283 0.00743 -0.00096 0.00633 1.95213 A21 2.14369 -0.00474 -0.00484 -0.01041 -0.01539 2.12830 A22 2.11717 -0.00040 -0.00203 0.00045 -0.00162 2.11556 A23 2.11038 0.00196 -0.00053 0.01133 0.01076 2.12115 A24 2.05563 -0.00156 0.00256 -0.01179 -0.00927 2.04636 A25 1.89674 0.00236 0.00993 -0.00423 0.00569 1.90243 D1 0.00022 -0.00008 -0.00020 -0.00426 -0.00449 -0.00426 D2 -3.14063 0.00006 0.00027 0.00388 0.00416 -3.13647 D3 3.13773 -0.00017 -0.00022 -0.01077 -0.01104 3.12669 D4 -0.00313 -0.00003 0.00025 -0.00263 -0.00239 -0.00552 D5 0.00364 -0.00018 -0.00134 -0.00953 -0.01095 -0.00731 D6 3.13475 -0.00028 -0.00027 -0.01750 -0.01781 3.11695 D7 -3.13388 -0.00009 -0.00132 -0.00305 -0.00442 -3.13830 D8 -0.00277 -0.00019 -0.00025 -0.01101 -0.01128 -0.01404 D9 -0.00220 0.00013 0.00064 0.00626 0.00694 0.00474 D10 3.14033 0.00010 0.00060 0.00561 0.00625 -3.13661 D11 3.13866 -0.00001 0.00017 -0.00189 -0.00172 3.13694 D12 -0.00200 -0.00004 0.00013 -0.00254 -0.00241 -0.00441 D13 0.00032 0.00008 0.00047 0.00552 0.00602 0.00634 D14 -3.14008 -0.00003 -0.00012 -0.00055 -0.00067 -3.14074 D15 3.14098 0.00011 0.00051 0.00617 0.00671 -3.13549 D16 0.00059 -0.00001 -0.00008 0.00010 0.00002 0.00061 D17 0.00348 -0.00035 -0.00199 -0.01907 -0.02097 -0.01749 D18 3.12602 0.00015 0.00190 0.00424 0.00600 3.13202 D19 -3.13930 -0.00023 -0.00141 -0.01306 -0.01434 3.12955 D20 -0.01675 0.00026 0.00249 0.01025 0.01263 -0.00412 D21 -0.00546 0.00040 0.00243 0.02108 0.02345 0.01799 D22 -3.13654 0.00051 0.00135 0.02913 0.03044 -3.10610 D23 -3.12786 -0.00005 -0.00150 -0.00225 -0.00380 -3.13166 D24 0.02424 0.00006 -0.00258 0.00579 0.00319 0.02743 D25 -2.94167 0.00039 0.02892 -0.00988 0.01905 -2.92262 D26 0.20531 -0.00016 0.02564 -0.03810 -0.01265 0.19266 D27 0.18050 0.00081 0.03289 0.01359 0.04667 0.22717 D28 -2.95570 0.00027 0.02961 -0.01462 0.01496 -2.94074 D29 -3.12620 -0.00028 -0.00327 -0.01213 -0.01536 -3.14157 D30 0.01538 0.00032 -0.00158 0.00309 0.00155 0.01692 D31 0.00942 0.00035 0.00027 0.01915 0.01939 0.02881 D32 -3.13218 0.00095 0.00196 0.03438 0.03630 -3.09589 D33 -3.07436 0.00015 -0.00945 0.03996 0.03038 -3.04399 D34 0.07244 -0.00040 -0.01260 0.01261 0.00014 0.07258 Item Value Threshold Converged? Maximum Force 0.008570 0.000450 NO RMS Force 0.001970 0.000300 NO Maximum Displacement 0.083161 0.001800 NO RMS Displacement 0.023786 0.001200 NO Predicted change in Energy=-4.677078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044355 0.045876 0.038881 2 6 0 0.066671 -0.002071 1.429897 3 6 0 1.286354 -0.057289 2.092002 4 6 0 2.476463 -0.059027 1.373336 5 6 0 2.467261 0.002256 -0.024752 6 6 0 1.229934 0.043700 -0.680458 7 1 0 1.189878 0.058157 -1.761118 8 6 0 3.745924 0.011733 -0.774963 9 6 0 3.898466 0.300384 -2.071952 10 1 0 4.875244 0.282561 -2.539894 11 1 0 3.059840 0.574779 -2.690731 12 8 0 4.814787 -0.287365 0.033257 13 1 0 5.629683 -0.183895 -0.472565 14 1 0 3.422669 -0.102894 1.893105 15 1 0 1.314072 -0.099554 3.174371 16 1 0 -0.860683 -0.005087 1.990213 17 1 0 -0.902368 0.075165 -0.487400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392021 0.000000 3 C 2.401772 1.388905 0.000000 4 C 2.776135 2.411128 1.390268 0.000000 5 C 2.424133 2.806929 2.424611 1.399462 0.000000 6 C 1.386741 2.410160 2.774872 2.404674 1.400944 7 H 2.133628 3.383459 3.856056 3.390256 2.156339 8 C 3.790135 4.289347 3.778061 2.496344 1.482527 9 C 4.401654 5.199719 4.928446 3.744500 2.515602 10 H 5.481203 6.242005 5.869420 4.602630 3.493264 11 H 4.101666 5.125562 5.139971 4.154357 2.790408 12 O 4.782060 4.957479 4.091602 2.704757 2.366035 13 H 5.613400 5.882136 5.045547 3.655919 3.199391 14 H 3.856589 3.389313 2.146039 1.080458 2.145236 15 H 3.385946 2.146789 1.083548 2.143950 3.402147 16 H 2.151601 1.083489 2.150082 3.394111 3.890418 17 H 1.083565 2.149658 3.385463 3.859643 3.402022 6 7 8 9 10 6 C 0.000000 7 H 1.081499 0.000000 8 C 2.517967 2.740078 0.000000 9 C 3.020465 2.737104 1.337448 0.000000 10 H 4.099127 3.773430 2.112745 1.083228 0.000000 11 H 2.769801 2.151240 2.111374 1.077717 1.844949 12 O 3.670172 4.059449 1.373006 2.370020 2.636205 13 H 4.410534 4.629344 1.917880 2.406174 2.249579 14 H 3.384199 4.285398 2.690023 4.013812 4.680815 15 H 3.858407 4.939570 4.639346 5.861992 6.743944 16 H 3.391982 4.275662 5.372831 6.264503 7.314743 17 H 2.141255 2.449518 4.657610 5.060586 6.134863 11 12 13 14 15 11 H 0.000000 12 O 3.353094 0.000000 13 H 3.478497 0.964686 0.000000 14 H 4.647843 2.330463 3.236336 0.000000 15 H 6.156448 4.707109 5.650819 2.467354 0.000000 16 H 6.133350 6.010018 6.944213 4.285569 2.478046 17 H 4.561071 5.752249 6.537203 4.940086 4.283888 16 17 16 H 0.000000 17 H 2.479263 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] 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 -1.922138 1.191695 -0.075789 2 6 0 -2.593672 -0.024246 0.015055 3 6 0 -1.864007 -1.203874 0.086625 4 6 0 -0.474162 -1.172201 0.073499 5 6 0 0.212342 0.044836 -0.004134 6 6 0 -0.535894 1.226139 -0.089645 7 1 0 -0.034038 2.179488 -0.184010 8 6 0 1.694778 0.061209 -0.004797 9 6 0 2.472760 1.136298 0.161623 10 1 0 3.552854 1.055354 0.146592 11 1 0 2.053578 2.114559 0.331236 12 8 0 2.219614 -1.196893 -0.168726 13 1 0 3.178680 -1.151787 -0.075054 14 1 0 0.088854 -2.092725 0.128602 15 1 0 -2.377577 -2.155678 0.152905 16 1 0 -3.676846 -0.049685 0.020971 17 1 0 -2.482451 2.116480 -0.146051 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7703080 1.2202300 0.9263424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 309 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted basis functions of A symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9272371382 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= 291 RedAO= T EigKep= 2.50D-06 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198685/Gau-1484893.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000034 -0.000178 -0.000868 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -384.989855424 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0042 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 0.000003846 -0.000073359 -0.000519513 2 6 -0.000436478 -0.000154678 0.000552148 3 6 0.000068906 0.000052211 0.000193160 4 6 0.000194856 0.000624824 -0.000104953 5 6 0.001141257 -0.001289447 -0.001085325 6 6 0.000514314 -0.000016160 -0.000020928 7 1 0.000100089 0.000119311 -0.000589465 8 6 -0.000841418 0.001635242 0.001251095 9 6 -0.000984876 -0.000116764 0.000674640 10 1 0.000087902 -0.000094932 -0.000123469 11 1 -0.000295357 0.000033832 -0.000485641 12 8 0.000705188 -0.000567385 -0.000107125 13 1 -0.000624570 -0.000276595 0.000238518 14 1 0.000118998 0.000048778 0.000201758 15 1 0.000179726 -0.000086323 0.000059712 16 1 -0.000008877 0.000103040 0.000022817 17 1 0.000076497 0.000058404 -0.000157429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635242 RMS 0.000529539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002413229 RMS 0.000468884 Search for a local minimum. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.55D-04 DEPred=-4.68D-04 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.4270D+00 3.1691D-01 Trust test= 7.59D-01 RLast= 1.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00377 0.01317 0.01716 0.01762 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01912 0.03276 0.03320 0.15378 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16053 0.16976 0.21921 0.21999 0.22790 Eigenvalues --- 0.24982 0.25505 0.27813 0.31064 0.33636 Eigenvalues --- 0.34789 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34854 0.35620 0.38210 0.38738 0.41500 Eigenvalues --- 0.41699 0.41785 0.43324 0.48207 0.63440 RFO step: Lambda=-1.70926332D-04 EMin= 2.49106070D-03 Quartic linear search produced a step of -0.17061. Iteration 1 RMS(Cart)= 0.05910912 RMS(Int)= 0.00112085 Iteration 2 RMS(Cart)= 0.00208845 RMS(Int)= 0.00001572 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00001565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63054 0.00084 0.00005 0.00164 0.00169 2.63223 R2 2.62056 0.00001 0.00030 -0.00034 -0.00005 2.62051 R3 2.04764 0.00001 0.00010 -0.00008 0.00002 2.04766 R4 2.62465 0.00052 0.00043 0.00054 0.00097 2.62562 R5 2.04750 0.00002 0.00009 -0.00006 0.00003 2.04753 R6 2.62723 0.00017 0.00001 0.00039 0.00039 2.62762 R7 2.04761 0.00007 0.00006 0.00010 0.00015 2.04776 R8 2.64460 0.00006 -0.00034 0.00067 0.00033 2.64493 R9 2.04177 0.00020 0.00021 0.00015 0.00036 2.04213 R10 2.64740 -0.00041 -0.00091 0.00053 -0.00038 2.64702 R11 2.80157 -0.00241 -0.00347 -0.00204 -0.00551 2.79606 R12 2.04374 0.00059 0.00050 0.00070 0.00120 2.04494 R13 2.52741 -0.00024 -0.00093 0.00101 0.00008 2.52749 R14 2.59461 0.00032 -0.00267 0.00400 0.00133 2.59594 R15 2.04700 0.00013 0.00003 0.00028 0.00030 2.04731 R16 2.03659 0.00052 0.00069 0.00026 0.00095 2.03754 R17 1.82299 -0.00068 -0.00280 0.00246 -0.00035 1.82265 A1 2.09971 -0.00001 -0.00014 0.00022 0.00008 2.09978 A2 2.09472 0.00019 0.00003 0.00084 0.00087 2.09559 A3 2.08871 -0.00017 0.00012 -0.00104 -0.00093 2.08778 A4 2.08497 -0.00014 0.00051 -0.00098 -0.00046 2.08450 A5 2.09803 0.00008 -0.00031 0.00062 0.00031 2.09833 A6 2.10015 0.00006 -0.00020 0.00039 0.00018 2.10034 A7 2.10059 -0.00005 -0.00025 0.00041 0.00015 2.10075 A8 2.09463 0.00021 0.00006 0.00080 0.00087 2.09550 A9 2.08796 -0.00016 0.00019 -0.00121 -0.00102 2.08694 A10 2.10684 -0.00021 -0.00096 0.00057 -0.00039 2.10645 A11 2.09560 -0.00002 0.00067 -0.00113 -0.00046 2.09513 A12 2.08074 0.00022 0.00029 0.00057 0.00085 2.08159 A13 2.06541 0.00056 0.00184 -0.00102 0.00082 2.06623 A14 2.09457 0.00072 0.00045 0.00193 0.00237 2.09693 A15 2.12318 -0.00128 -0.00231 -0.00085 -0.00317 2.12002 A16 2.10871 -0.00014 -0.00098 0.00086 -0.00012 2.10859 A17 2.07903 0.00019 0.00150 -0.00113 0.00036 2.07940 A18 2.09531 -0.00005 -0.00050 0.00027 -0.00023 2.09508 A19 2.20245 -0.00164 -0.00150 -0.00318 -0.00474 2.19770 A20 1.95213 0.00071 -0.00108 0.00398 0.00283 1.95497 A21 2.12830 0.00094 0.00263 -0.00034 0.00221 2.13051 A22 2.11556 -0.00007 0.00028 -0.00067 -0.00039 2.11517 A23 2.12115 0.00025 -0.00184 0.00374 0.00191 2.12305 A24 2.04636 -0.00017 0.00158 -0.00305 -0.00147 2.04489 A25 1.90243 -0.00012 -0.00097 0.00079 -0.00018 1.90225 D1 -0.00426 0.00004 0.00077 0.00126 0.00203 -0.00223 D2 -3.13647 -0.00005 -0.00071 -0.00139 -0.00210 -3.13857 D3 3.12669 0.00010 0.00188 0.00234 0.00423 3.13092 D4 -0.00552 0.00000 0.00041 -0.00031 0.00010 -0.00542 D5 -0.00731 0.00004 0.00187 -0.00032 0.00156 -0.00575 D6 3.11695 0.00007 0.00304 -0.00042 0.00262 3.11957 D7 -3.13830 -0.00002 0.00075 -0.00140 -0.00064 -3.13893 D8 -0.01404 0.00002 0.00192 -0.00150 0.00042 -0.01362 D9 0.00474 -0.00003 -0.00118 0.00012 -0.00107 0.00367 D10 -3.13661 -0.00003 -0.00107 -0.00040 -0.00147 -3.13808 D11 3.13694 0.00007 0.00029 0.00277 0.00307 3.14000 D12 -0.00441 0.00007 0.00041 0.00226 0.00266 -0.00175 D13 0.00634 -0.00007 -0.00103 -0.00247 -0.00350 0.00284 D14 -3.14074 -0.00004 0.00011 -0.00243 -0.00232 3.14012 D15 -3.13549 -0.00007 -0.00114 -0.00195 -0.00310 -3.13860 D16 0.00061 -0.00004 -0.00000 -0.00192 -0.00192 -0.00132 D17 -0.01749 0.00014 0.00358 0.00337 0.00694 -0.01056 D18 3.13202 -0.00006 -0.00102 -0.00349 -0.00451 3.12751 D19 3.12955 0.00011 0.00245 0.00333 0.00577 3.13531 D20 -0.00412 -0.00009 -0.00216 -0.00353 -0.00568 -0.00980 D21 0.01799 -0.00013 -0.00400 -0.00198 -0.00597 0.01202 D22 -3.10610 -0.00017 -0.00519 -0.00186 -0.00705 -3.11315 D23 -3.13166 0.00009 0.00065 0.00501 0.00566 -3.12601 D24 0.02743 0.00005 -0.00054 0.00513 0.00458 0.03201 D25 -2.92262 0.00008 -0.00325 0.09400 0.09075 -2.83187 D26 0.19266 0.00066 0.00216 0.11365 0.11583 0.30848 D27 0.22717 -0.00014 -0.00796 0.08691 0.07892 0.30609 D28 -2.94074 0.00044 -0.00255 0.10655 0.10400 -2.83674 D29 -3.14157 0.00041 0.00262 0.01355 0.01615 -3.12542 D30 0.01692 0.00021 -0.00026 0.01264 0.01235 0.02927 D31 0.02881 -0.00022 -0.00331 -0.00799 -0.01128 0.01753 D32 -3.09589 -0.00042 -0.00619 -0.00891 -0.01508 -3.11096 D33 -3.04399 -0.00045 -0.00518 -0.05146 -0.05667 -3.10066 D34 0.07258 0.00005 -0.00002 -0.03283 -0.03283 0.03975 Item Value Threshold Converged? Maximum Force 0.002413 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.256991 0.001800 NO RMS Displacement 0.059177 0.001200 NO Predicted change in Energy=-1.058871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047199 0.009731 0.034274 2 6 0 0.066156 -0.004530 1.426987 3 6 0 1.285351 -0.024315 2.093062 4 6 0 2.477412 -0.025455 1.377235 5 6 0 2.470359 -0.003337 -0.022207 6 6 0 1.234699 0.006910 -0.681840 7 1 0 1.197860 -0.002646 -1.763304 8 6 0 3.746089 0.013197 -0.771535 9 6 0 3.898827 0.364220 -2.053072 10 1 0 4.870559 0.333862 -2.531137 11 1 0 3.066515 0.699940 -2.650655 12 8 0 4.806091 -0.381977 0.007771 13 1 0 5.617085 -0.319889 -0.510591 14 1 0 3.422754 -0.039509 1.900621 15 1 0 1.311979 -0.038830 3.176267 16 1 0 -0.862522 -0.005135 1.985143 17 1 0 -0.897859 0.015196 -0.495791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392915 0.000000 3 C 2.402663 1.389419 0.000000 4 C 2.776818 2.411860 1.390474 0.000000 5 C 2.423854 2.807198 2.424675 1.399635 0.000000 6 C 1.386717 2.410969 2.775540 2.405239 1.400742 7 H 2.134352 3.385072 3.857419 3.391277 2.156542 8 C 3.785647 4.286691 3.776580 2.495646 1.479612 9 C 4.395192 5.190005 4.916466 3.733534 2.509986 10 H 5.472769 6.234063 5.862186 4.596916 3.488465 11 H 4.098963 5.111320 5.118588 4.134868 2.785451 12 O 4.775059 4.962219 4.107551 2.724938 2.366412 13 H 5.606172 5.887824 5.062637 3.675340 3.200095 14 H 3.857467 3.390030 2.146102 1.080649 2.146074 15 H 3.387351 2.147844 1.083629 2.143579 3.401961 16 H 2.152604 1.083504 2.150668 3.394867 3.890701 17 H 1.083574 2.150997 3.386758 3.860354 3.401400 6 7 8 9 10 6 C 0.000000 7 H 1.082133 0.000000 8 C 2.512999 2.734470 0.000000 9 C 3.017536 2.741127 1.337491 0.000000 10 H 4.092222 3.767164 2.112690 1.083389 0.000000 11 H 2.777062 2.184695 2.112943 1.078219 1.844688 12 O 3.658092 4.037317 1.373712 2.372132 2.638680 13 H 4.397890 4.604290 1.918245 2.408249 2.251065 14 H 3.385092 4.286707 2.692163 4.002666 4.677182 15 H 3.859152 4.941021 4.638183 5.848095 6.736234 16 H 3.392827 4.277386 5.370186 6.254122 7.306156 17 H 2.140674 2.449274 4.652127 5.055209 6.125261 11 12 13 14 15 11 H 0.000000 12 O 3.356173 0.000000 13 H 3.482145 0.964503 0.000000 14 H 4.624695 2.369344 3.272254 0.000000 15 H 6.130024 4.729264 5.675021 2.466302 0.000000 16 H 6.117604 6.015412 6.950760 4.286247 2.479590 17 H 4.563833 5.739892 6.523572 4.941000 4.286060 16 17 16 H 0.000000 17 H 2.481269 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] 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 -1.917383 1.190029 -0.115431 2 6 0 -2.593171 -0.021336 0.011518 3 6 0 -1.866335 -1.200015 0.125132 4 6 0 -0.476166 -1.172106 0.116796 5 6 0 0.213320 0.040076 -0.002379 6 6 0 -0.531034 1.220246 -0.125716 7 1 0 -0.025525 2.169460 -0.245992 8 6 0 1.692792 0.057543 0.008020 9 6 0 2.463268 1.126754 0.236140 10 1 0 3.543996 1.055249 0.210715 11 1 0 2.039001 2.091375 0.464308 12 8 0 2.224146 -1.182986 -0.248556 13 1 0 3.185687 -1.129782 -0.194931 14 1 0 0.083973 -2.091853 0.206865 15 1 0 -2.381638 -2.148436 0.221115 16 1 0 -3.676434 -0.043671 0.016579 17 1 0 -2.473980 2.114410 -0.214690 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7657697 1.2175069 0.9297129 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 309 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted basis functions of A symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.8911825213 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= 291 RedAO= T EigKep= 2.54D-06 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198685/Gau-1484893.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000441 0.000174 -0.000001 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -384.989940890 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0042 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 -0.000176310 0.000100191 0.000399162 2 6 -0.000118742 0.000046429 -0.000201426 3 6 0.000204416 0.000071741 0.000047569 4 6 -0.000079558 -0.000098308 -0.000302438 5 6 0.000174118 0.000669682 0.000067392 6 6 0.000367185 0.000132411 -0.000294872 7 1 0.000332581 -0.000214992 -0.000220931 8 6 0.000093083 -0.001452235 -0.000509819 9 6 -0.000490575 0.000140546 0.000439976 10 1 0.000105568 -0.000054411 -0.000099198 11 1 -0.000221920 0.000333873 0.000092383 12 8 -0.000254630 0.000179252 0.000196726 13 1 -0.000302605 0.000356326 0.000282315 14 1 0.000292144 -0.000110332 0.000120291 15 1 0.000049603 0.000018126 0.000012962 16 1 0.000016912 -0.000051237 -0.000004596 17 1 0.000008730 -0.000067062 -0.000025493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452235 RMS 0.000310723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001196791 RMS 0.000298938 Search for a local minimum. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.55D-05 DEPred=-1.06D-04 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.4270D+00 6.3082D-01 Trust test= 8.07D-01 RLast= 2.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00161 0.00496 0.01318 0.01725 0.01762 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.02627 0.03263 0.03464 0.15290 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16214 0.16898 0.21923 0.21989 0.22772 Eigenvalues --- 0.25131 0.26053 0.27723 0.30633 0.34008 Eigenvalues --- 0.34780 0.34812 0.34813 0.34813 0.34838 Eigenvalues --- 0.34887 0.35720 0.38241 0.38779 0.41577 Eigenvalues --- 0.41709 0.41831 0.43672 0.50357 0.63697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.53685629D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42205 -0.42205 Iteration 1 RMS(Cart)= 0.03381726 RMS(Int)= 0.00066520 Iteration 2 RMS(Cart)= 0.00083910 RMS(Int)= 0.00001516 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63223 -0.00000 0.00071 0.00031 0.00102 2.63325 R2 2.62051 0.00027 -0.00002 0.00069 0.00067 2.62118 R3 2.04766 0.00000 0.00001 0.00002 0.00002 2.04768 R4 2.62562 0.00025 0.00041 0.00061 0.00102 2.62664 R5 2.04753 -0.00002 0.00001 -0.00003 -0.00001 2.04751 R6 2.62762 -0.00014 0.00016 -0.00003 0.00014 2.62775 R7 2.04776 0.00001 0.00006 0.00006 0.00013 2.04789 R8 2.64493 -0.00032 0.00014 -0.00033 -0.00019 2.64474 R9 2.04213 0.00032 0.00015 0.00073 0.00088 2.04301 R10 2.64702 -0.00046 -0.00016 -0.00039 -0.00055 2.64647 R11 2.79606 -0.00113 -0.00233 -0.00149 -0.00382 2.79224 R12 2.04494 0.00021 0.00051 0.00039 0.00089 2.04583 R13 2.52749 -0.00037 0.00003 -0.00028 -0.00024 2.52725 R14 2.59594 -0.00031 0.00056 0.00140 0.00197 2.59790 R15 2.04731 0.00014 0.00013 0.00037 0.00050 2.04781 R16 2.03754 0.00022 0.00040 0.00036 0.00076 2.03830 R17 1.82265 -0.00038 -0.00015 0.00100 0.00086 1.82351 A1 2.09978 -0.00006 0.00003 -0.00006 -0.00002 2.09976 A2 2.09559 0.00006 0.00037 0.00019 0.00056 2.09614 A3 2.08778 0.00000 -0.00039 -0.00015 -0.00054 2.08724 A4 2.08450 0.00005 -0.00020 0.00014 -0.00006 2.08445 A5 2.09833 -0.00002 0.00013 -0.00002 0.00011 2.09844 A6 2.10034 -0.00003 0.00008 -0.00013 -0.00006 2.10028 A7 2.10075 -0.00008 0.00007 -0.00015 -0.00009 2.10066 A8 2.09550 0.00009 0.00037 0.00037 0.00074 2.09624 A9 2.08694 -0.00001 -0.00043 -0.00022 -0.00065 2.08629 A10 2.10645 -0.00017 -0.00016 -0.00034 -0.00050 2.10595 A11 2.09513 0.00012 -0.00020 0.00020 0.00001 2.09514 A12 2.08159 0.00005 0.00036 0.00013 0.00049 2.08209 A13 2.06623 0.00053 0.00035 0.00104 0.00138 2.06761 A14 2.09693 -0.00004 0.00100 -0.00019 0.00080 2.09773 A15 2.12002 -0.00049 -0.00134 -0.00083 -0.00218 2.11784 A16 2.10859 -0.00028 -0.00005 -0.00067 -0.00072 2.10788 A17 2.07940 0.00049 0.00015 0.00169 0.00184 2.08124 A18 2.09508 -0.00021 -0.00010 -0.00108 -0.00118 2.09390 A19 2.19770 -0.00080 -0.00200 -0.00261 -0.00469 2.19302 A20 1.95497 -0.00039 0.00120 -0.00008 0.00104 1.95601 A21 2.13051 0.00120 0.00093 0.00267 0.00353 2.13404 A22 2.11517 0.00015 -0.00016 0.00047 0.00031 2.11548 A23 2.12305 -0.00025 0.00080 -0.00055 0.00025 2.12331 A24 2.04489 0.00010 -0.00062 0.00001 -0.00061 2.04428 A25 1.90225 -0.00010 -0.00008 0.00092 0.00084 1.90309 D1 -0.00223 -0.00003 0.00086 -0.00161 -0.00076 -0.00299 D2 -3.13857 0.00003 -0.00089 0.00146 0.00058 -3.13799 D3 3.13092 -0.00008 0.00178 -0.00416 -0.00238 3.12854 D4 -0.00542 -0.00002 0.00004 -0.00108 -0.00104 -0.00646 D5 -0.00575 0.00000 0.00066 -0.00064 0.00001 -0.00573 D6 3.11957 -0.00009 0.00111 -0.00490 -0.00380 3.11576 D7 -3.13893 0.00005 -0.00027 0.00189 0.00162 -3.13731 D8 -0.01362 -0.00004 0.00018 -0.00237 -0.00220 -0.01582 D9 0.00367 -0.00000 -0.00045 0.00051 0.00006 0.00373 D10 -3.13808 0.00003 -0.00062 0.00198 0.00136 -3.13672 D11 3.14000 -0.00006 0.00129 -0.00257 -0.00128 3.13873 D12 -0.00175 -0.00002 0.00112 -0.00110 0.00003 -0.00172 D13 0.00284 0.00005 -0.00148 0.00287 0.00139 0.00423 D14 3.14012 0.00005 -0.00098 0.00224 0.00126 3.14138 D15 -3.13860 0.00002 -0.00131 0.00140 0.00010 -3.13850 D16 -0.00132 0.00002 -0.00081 0.00077 -0.00004 -0.00135 D17 -0.01056 -0.00008 0.00293 -0.00504 -0.00211 -0.01267 D18 3.12751 -0.00005 -0.00190 -0.00143 -0.00335 3.12417 D19 3.13531 -0.00008 0.00243 -0.00442 -0.00198 3.13334 D20 -0.00980 -0.00005 -0.00240 -0.00081 -0.00321 -0.01301 D21 0.01202 0.00005 -0.00252 0.00393 0.00141 0.01343 D22 -3.11315 0.00014 -0.00298 0.00821 0.00523 -3.10792 D23 -3.12601 0.00002 0.00239 0.00027 0.00265 -3.12335 D24 0.03201 0.00011 0.00193 0.00454 0.00647 0.03848 D25 -2.83187 0.00028 0.03830 0.03266 0.07095 -2.76092 D26 0.30848 -0.00023 0.04888 0.00681 0.05570 0.36419 D27 0.30609 0.00031 0.03331 0.03638 0.06969 0.37578 D28 -2.83674 -0.00020 0.04389 0.01054 0.05444 -2.78230 D29 -3.12542 -0.00023 0.00682 -0.01274 -0.00593 -3.13134 D30 0.02927 -0.00002 0.00521 -0.00675 -0.00154 0.02773 D31 0.01753 0.00033 -0.00476 0.01554 0.01078 0.02832 D32 -3.11096 0.00054 -0.00636 0.02153 0.01517 -3.09579 D33 -3.10066 0.00058 -0.02392 0.08001 0.05610 -3.04456 D34 0.03975 0.00009 -0.01385 0.05531 0.04144 0.08120 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.158386 0.001800 NO RMS Displacement 0.033855 0.001200 NO Predicted change in Energy=-4.358276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047553 -0.007149 0.032073 2 6 0 0.067176 0.003030 1.425351 3 6 0 1.287214 -0.003722 2.091272 4 6 0 2.478901 -0.016012 1.374786 5 6 0 2.470282 -0.016680 -0.024722 6 6 0 1.235052 -0.020298 -0.684612 7 1 0 1.199763 -0.052464 -1.766165 8 6 0 3.742806 -0.007542 -0.775639 9 6 0 3.898368 0.396842 -2.040871 10 1 0 4.866885 0.363835 -2.525838 11 1 0 3.072717 0.783754 -2.617084 12 8 0 4.796028 -0.453182 -0.012703 13 1 0 5.614255 -0.347126 -0.513103 14 1 0 3.424980 -0.021017 1.897965 15 1 0 1.315216 -0.000501 3.174601 16 1 0 -0.861179 0.009925 1.983986 17 1 0 -0.897466 -0.014260 -0.498067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393453 0.000000 3 C 2.403554 1.389960 0.000000 4 C 2.777482 2.412329 1.390546 0.000000 5 C 2.423413 2.806780 2.424303 1.399534 0.000000 6 C 1.387070 2.411726 2.776424 2.405889 1.400451 7 H 2.136189 3.386976 3.858736 3.391622 2.155951 8 C 3.782498 4.284241 3.774801 2.494365 1.477592 9 C 4.391934 5.181488 4.904404 3.721834 2.505053 10 H 5.468683 6.227301 5.853789 4.589295 3.484836 11 H 4.098192 5.097459 5.096739 4.114276 2.779203 12 O 4.769587 4.963685 4.115884 2.735932 2.366384 13 H 5.603657 5.886450 5.062013 3.674807 3.198793 14 H 3.858596 3.390987 2.146558 1.081114 2.146670 15 H 3.388583 2.148835 1.083696 2.143301 3.401486 16 H 2.153149 1.083497 2.151114 3.395281 3.890276 17 H 1.083587 2.151830 3.387863 3.861015 3.400851 6 7 8 9 10 6 C 0.000000 7 H 1.082606 0.000000 8 C 2.509438 2.729510 0.000000 9 C 3.017731 2.749511 1.337362 0.000000 10 H 4.089974 3.768049 2.112977 1.083655 0.000000 11 H 2.785312 2.220648 2.113312 1.078621 1.844911 12 O 3.649576 4.020986 1.374752 2.375247 2.643556 13 H 4.394730 4.598340 1.920043 2.414919 2.261666 14 H 3.386074 4.287008 2.692463 3.989127 4.668752 15 H 3.860097 4.942389 4.636555 5.833670 6.726225 16 H 3.393599 4.279604 5.367729 6.245196 7.298938 17 H 2.140670 2.451103 4.648572 5.054630 6.122300 11 12 13 14 15 11 H 0.000000 12 O 3.358960 0.000000 13 H 3.487843 0.964957 0.000000 14 H 4.599719 2.391065 3.272999 0.000000 15 H 6.103072 4.741296 5.674597 2.466035 0.000000 16 H 6.102802 6.017078 6.949402 4.287134 2.480800 17 H 4.570494 5.730978 6.520241 4.942121 4.287732 16 17 16 H 0.000000 17 H 2.482436 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] 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 -1.916130 1.187103 -0.136698 2 6 0 -2.591968 -0.021862 0.016140 3 6 0 -1.864613 -1.198690 0.150373 4 6 0 -0.474406 -1.171064 0.136957 5 6 0 0.214062 0.038958 -0.006409 6 6 0 -0.529455 1.216866 -0.151240 7 1 0 -0.022187 2.162380 -0.295182 8 6 0 1.691492 0.058875 0.002810 9 6 0 2.454980 1.119957 0.285169 10 1 0 3.536472 1.055823 0.261297 11 1 0 2.024572 2.069671 0.561242 12 8 0 2.226579 -1.170991 -0.298941 13 1 0 3.185132 -1.131230 -0.195317 14 1 0 0.086245 -2.089460 0.241967 15 1 0 -2.379041 -2.145553 0.265316 16 1 0 -3.675208 -0.044107 0.023979 17 1 0 -2.472381 2.109544 -0.254383 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7599736 1.2160822 0.9328031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 309 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted basis functions of A symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.8837388426 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= 291 RedAO= T EigKep= 2.60D-06 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198685/Gau-1484893.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000456 0.000115 -0.000390 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -384.989982823 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0042 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 -0.000121081 0.000164385 0.000753079 2 6 0.000176660 0.000040836 -0.000623857 3 6 0.000187515 0.000021283 -0.000131537 4 6 -0.000185400 -0.000225436 -0.000051212 5 6 -0.000477415 0.000119942 0.000411696 6 6 0.000072917 -0.000010454 -0.000269699 7 1 0.000380054 -0.000162818 0.000030387 8 6 0.001198758 -0.000174979 -0.000308377 9 6 0.000121765 -0.000089082 0.000036131 10 1 0.000007494 -0.000134063 -0.000044624 11 1 -0.000238425 0.000109418 0.000376744 12 8 -0.000458859 0.000553010 -0.000382146 13 1 -0.000723058 -0.000067027 0.000248316 14 1 0.000138445 -0.000106251 -0.000064741 15 1 -0.000061913 0.000054118 -0.000030531 16 1 0.000017700 -0.000046289 -0.000017728 17 1 -0.000035158 -0.000046592 0.000068100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198758 RMS 0.000311718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137233 RMS 0.000254589 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.19D-05 DEPred=-4.36D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.4270D+00 4.3912D-01 Trust test= 9.62D-01 RLast= 1.46D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00531 0.01331 0.01713 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01795 0.02573 0.03154 0.03383 0.15583 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16026 Eigenvalues --- 0.16802 0.16840 0.21922 0.22030 0.22760 Eigenvalues --- 0.25092 0.25899 0.27615 0.31582 0.34355 Eigenvalues --- 0.34780 0.34812 0.34813 0.34814 0.34839 Eigenvalues --- 0.34927 0.35422 0.38233 0.38838 0.41659 Eigenvalues --- 0.41707 0.42126 0.43156 0.50721 0.63993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.94793072D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94613 0.10705 -0.05318 Iteration 1 RMS(Cart)= 0.00397300 RMS(Int)= 0.00000896 Iteration 2 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63325 -0.00058 0.00003 -0.00091 -0.00087 2.63237 R2 2.62118 0.00017 -0.00004 0.00039 0.00036 2.62154 R3 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R4 2.62664 -0.00004 -0.00000 0.00003 0.00002 2.62667 R5 2.04751 -0.00002 0.00000 -0.00006 -0.00006 2.04745 R6 2.62775 -0.00030 0.00001 -0.00053 -0.00052 2.62723 R7 2.04789 -0.00003 0.00000 -0.00005 -0.00005 2.04784 R8 2.64474 -0.00034 0.00003 -0.00058 -0.00055 2.64419 R9 2.04301 0.00009 -0.00003 0.00031 0.00028 2.04329 R10 2.64647 -0.00036 0.00001 -0.00058 -0.00057 2.64589 R11 2.79224 -0.00004 -0.00009 -0.00017 -0.00026 2.79199 R12 2.04583 -0.00004 0.00002 0.00001 0.00002 2.04585 R13 2.52725 -0.00040 0.00002 -0.00033 -0.00031 2.52694 R14 2.59790 -0.00114 -0.00004 -0.00213 -0.00216 2.59574 R15 2.04781 0.00003 -0.00001 0.00015 0.00014 2.04795 R16 2.03830 0.00002 0.00001 0.00008 0.00009 2.03839 R17 1.82351 -0.00075 -0.00006 -0.00093 -0.00100 1.82251 A1 2.09976 -0.00008 0.00001 -0.00026 -0.00026 2.09950 A2 2.09614 -0.00004 0.00002 -0.00018 -0.00016 2.09598 A3 2.08724 0.00012 -0.00002 0.00042 0.00040 2.08764 A4 2.08445 0.00017 -0.00002 0.00052 0.00049 2.08494 A5 2.09844 -0.00009 0.00001 -0.00028 -0.00027 2.09818 A6 2.10028 -0.00008 0.00001 -0.00026 -0.00024 2.10003 A7 2.10066 -0.00004 0.00001 -0.00015 -0.00013 2.10052 A8 2.09624 -0.00004 0.00001 -0.00011 -0.00010 2.09614 A9 2.08629 0.00009 -0.00002 0.00026 0.00024 2.08653 A10 2.10595 -0.00015 0.00001 -0.00049 -0.00049 2.10546 A11 2.09514 0.00020 -0.00003 0.00078 0.00075 2.09590 A12 2.08209 -0.00005 0.00002 -0.00029 -0.00027 2.08182 A13 2.06761 0.00031 -0.00003 0.00089 0.00086 2.06846 A14 2.09773 -0.00003 0.00008 0.00005 0.00013 2.09786 A15 2.11784 -0.00028 -0.00005 -0.00093 -0.00098 2.11686 A16 2.10788 -0.00020 0.00003 -0.00058 -0.00055 2.10733 A17 2.08124 0.00049 -0.00008 0.00232 0.00224 2.08348 A18 2.09390 -0.00029 0.00005 -0.00177 -0.00172 2.09218 A19 2.19302 -0.00027 0.00000 -0.00160 -0.00160 2.19142 A20 1.95601 -0.00044 0.00009 -0.00086 -0.00076 1.95524 A21 2.13404 0.00071 -0.00007 0.00239 0.00232 2.13636 A22 2.11548 0.00027 -0.00004 0.00129 0.00126 2.11673 A23 2.12331 -0.00057 0.00009 -0.00250 -0.00241 2.12089 A24 2.04428 0.00030 -0.00004 0.00118 0.00114 2.04542 A25 1.90309 -0.00029 -0.00005 -0.00056 -0.00062 1.90247 D1 -0.00299 -0.00002 0.00015 -0.00139 -0.00125 -0.00423 D2 -3.13799 0.00003 -0.00014 0.00136 0.00122 -3.13677 D3 3.12854 -0.00007 0.00035 -0.00373 -0.00337 3.12517 D4 -0.00646 -0.00002 0.00006 -0.00097 -0.00091 -0.00737 D5 -0.00573 -0.00003 0.00008 -0.00191 -0.00182 -0.00756 D6 3.11576 -0.00006 0.00034 -0.00358 -0.00324 3.11252 D7 -3.13731 0.00001 -0.00012 0.00042 0.00030 -3.13702 D8 -0.01582 -0.00002 0.00014 -0.00126 -0.00112 -0.01694 D9 0.00373 0.00002 -0.00006 0.00094 0.00088 0.00461 D10 -3.13672 0.00002 -0.00015 0.00127 0.00111 -3.13560 D11 3.13873 -0.00004 0.00023 -0.00181 -0.00158 3.13714 D12 -0.00172 -0.00003 0.00014 -0.00149 -0.00135 -0.00307 D13 0.00423 0.00005 -0.00026 0.00281 0.00255 0.00678 D14 3.14138 0.00003 -0.00019 0.00157 0.00137 -3.14043 D15 -3.13850 0.00005 -0.00017 0.00249 0.00232 -3.13618 D16 -0.00135 0.00003 -0.00010 0.00125 0.00115 -0.00021 D17 -0.01267 -0.00011 0.00048 -0.00600 -0.00551 -0.01818 D18 3.12417 -0.00007 -0.00006 -0.00262 -0.00268 3.12148 D19 3.13334 -0.00009 0.00041 -0.00476 -0.00435 3.12899 D20 -0.01301 -0.00004 -0.00013 -0.00139 -0.00152 -0.01453 D21 0.01343 0.00010 -0.00039 0.00555 0.00516 0.01859 D22 -3.10792 0.00013 -0.00066 0.00719 0.00653 -3.10139 D23 -3.12335 0.00006 0.00016 0.00213 0.00229 -3.12106 D24 0.03848 0.00008 -0.00010 0.00378 0.00367 0.04215 D25 -2.76092 -0.00005 0.00100 0.00048 0.00148 -2.75944 D26 0.36419 -0.00009 0.00316 -0.00422 -0.00106 0.36313 D27 0.37578 -0.00000 0.00044 0.00395 0.00440 0.38017 D28 -2.78230 -0.00004 0.00260 -0.00074 0.00186 -2.78044 D29 -3.13134 0.00009 0.00118 0.00058 0.00176 -3.12959 D30 0.02773 0.00013 0.00074 0.00232 0.00306 0.03080 D31 0.02832 0.00014 -0.00118 0.00576 0.00458 0.03290 D32 -3.09579 0.00018 -0.00162 0.00750 0.00589 -3.08991 D33 -3.04456 -0.00002 -0.00604 -0.00187 -0.00791 -3.05246 D34 0.08120 -0.00007 -0.00398 -0.00642 -0.01040 0.07080 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.015537 0.001800 NO RMS Displacement 0.003975 0.001200 NO Predicted change in Energy=-9.730761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048531 -0.007501 0.031229 2 6 0 0.067957 0.005707 1.424024 3 6 0 1.287558 -0.002027 2.090756 4 6 0 2.479358 -0.017235 1.375051 5 6 0 2.470815 -0.016820 -0.024166 6 6 0 1.236468 -0.023136 -0.685043 7 1 0 1.204032 -0.060686 -1.766523 8 6 0 3.743168 -0.007381 -0.775104 9 6 0 3.896912 0.399844 -2.039472 10 1 0 4.863847 0.366529 -2.527730 11 1 0 3.069515 0.790744 -2.610555 12 8 0 4.795058 -0.452353 -0.012003 13 1 0 5.612011 -0.352821 -0.514800 14 1 0 3.425670 -0.024288 1.898093 15 1 0 1.314744 0.002490 3.174076 16 1 0 -0.860598 0.013400 1.982255 17 1 0 -0.896494 -0.017034 -0.498858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392992 0.000000 3 C 2.403512 1.389972 0.000000 4 C 2.777566 2.412008 1.390270 0.000000 5 C 2.422935 2.805618 2.423471 1.399243 0.000000 6 C 1.387258 2.411310 2.776350 2.405992 1.400147 7 H 2.137739 3.387428 3.858630 3.390845 2.154640 8 C 3.781602 4.282933 3.774016 2.494088 1.477457 9 C 4.389051 5.178035 4.901940 3.720535 2.503761 10 H 5.465843 6.224718 5.852870 4.589636 3.484450 11 H 4.091768 5.089545 5.089812 4.109279 2.774890 12 O 4.767523 4.961600 4.114236 2.734174 2.364728 13 H 5.600866 5.884226 5.060915 3.673917 3.196987 14 H 3.858825 3.391148 2.146890 1.081263 2.146366 15 H 3.388345 2.148761 1.083670 2.143177 3.400827 16 H 2.152546 1.083465 2.150950 3.394841 3.889081 17 H 1.083585 2.151315 3.387685 3.861077 3.400604 6 7 8 9 10 6 C 0.000000 7 H 1.082618 0.000000 8 C 2.508367 2.726347 0.000000 9 C 3.015187 2.745576 1.337198 0.000000 10 H 4.087201 3.762472 2.113630 1.083729 0.000000 11 H 2.780299 2.217510 2.111799 1.078667 1.845656 12 O 3.647022 4.015870 1.373606 2.375614 2.646542 13 H 4.391247 4.591561 1.918244 2.415098 2.264752 14 H 3.386031 4.285606 2.692039 3.988281 4.670011 15 H 3.859998 4.942243 4.636093 5.831515 6.726013 16 H 3.393155 4.280365 5.366388 6.241597 7.296159 17 H 2.141082 2.453791 4.647889 5.052130 6.119230 11 12 13 14 15 11 H 0.000000 12 O 3.357866 0.000000 13 H 3.487724 0.964429 0.000000 14 H 4.595546 2.388918 3.272625 0.000000 15 H 6.096108 4.740313 5.674553 2.466750 0.000000 16 H 6.094585 6.015017 6.947234 4.287260 2.480458 17 H 4.565195 5.728900 6.517180 4.942321 4.287237 16 17 16 H 0.000000 17 H 2.481559 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] 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 -1.915117 1.187189 -0.137173 2 6 0 -2.590748 -0.021009 0.018424 3 6 0 -1.864033 -1.198375 0.151527 4 6 0 -0.474115 -1.171658 0.135275 5 6 0 0.214130 0.038308 -0.006793 6 6 0 -0.528267 1.216251 -0.154139 7 1 0 -0.018664 2.159742 -0.303102 8 6 0 1.691418 0.058532 0.002685 9 6 0 2.452777 1.120146 0.288005 10 1 0 3.534540 1.059720 0.263365 11 1 0 2.018193 2.066673 0.568622 12 8 0 2.225402 -1.170627 -0.298682 13 1 0 3.184050 -1.128845 -0.201869 14 1 0 0.086918 -2.090244 0.238087 15 1 0 -2.379054 -2.144753 0.267560 16 1 0 -3.673958 -0.042841 0.027021 17 1 0 -2.471505 2.109256 -0.257094 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7598070 1.2172430 0.9336374 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 309 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted basis functions of A symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9956423189 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= 291 RedAO= T EigKep= 2.59D-06 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198685/Gau-1484893.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000005 0.000030 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -384.989994013 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0042 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 -0.000065087 0.000002869 0.000305838 2 6 0.000078695 -0.000017577 -0.000315457 3 6 0.000118216 -0.000035501 0.000004579 4 6 -0.000019864 0.000063402 0.000088534 5 6 -0.000399701 -0.000175244 0.000200144 6 6 -0.000040049 0.000089136 -0.000171089 7 1 0.000148570 -0.000025818 0.000066119 8 6 0.000575668 0.000156945 -0.000151766 9 6 0.000194046 -0.000074977 -0.000133546 10 1 -0.000028445 -0.000044590 0.000025457 11 1 -0.000122916 -0.000021165 0.000212457 12 8 -0.000205767 0.000047640 -0.000208118 13 1 -0.000154707 0.000035106 0.000098533 14 1 0.000013968 -0.000020318 -0.000056684 15 1 -0.000061242 0.000006950 -0.000010829 16 1 -0.000004474 0.000022600 0.000007717 17 1 -0.000026911 -0.000009459 0.000038110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575668 RMS 0.000151170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363680 RMS 0.000095655 Search for a local minimum. Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.12D-05 DEPred=-9.73D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 1.4270D+00 6.7108D-02 Trust test= 1.15D+00 RLast= 2.24D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00605 0.01343 0.01698 0.01763 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01907 0.02688 0.03141 0.03443 0.14209 Eigenvalues --- 0.15694 0.15999 0.15999 0.16000 0.16010 Eigenvalues --- 0.16052 0.16796 0.21849 0.21980 0.22624 Eigenvalues --- 0.24432 0.25229 0.26837 0.31847 0.34167 Eigenvalues --- 0.34784 0.34812 0.34813 0.34814 0.34847 Eigenvalues --- 0.34875 0.35715 0.38243 0.39080 0.41372 Eigenvalues --- 0.41700 0.41732 0.43475 0.51427 0.63232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-5.12846405D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93787 0.13649 -0.12834 0.05398 Iteration 1 RMS(Cart)= 0.00219711 RMS(Int)= 0.00000676 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63237 -0.00025 0.00004 -0.00080 -0.00076 2.63161 R2 2.62154 0.00008 0.00003 0.00022 0.00025 2.62179 R3 2.04768 0.00000 0.00000 0.00001 0.00001 2.04769 R4 2.62667 0.00001 0.00002 0.00000 0.00002 2.62669 R5 2.04745 0.00001 0.00000 0.00001 0.00001 2.04747 R6 2.62723 -0.00010 0.00002 -0.00034 -0.00032 2.62691 R7 2.04784 -0.00001 0.00000 -0.00005 -0.00004 2.04780 R8 2.64419 -0.00003 0.00000 -0.00013 -0.00013 2.64406 R9 2.04329 -0.00002 0.00003 -0.00003 -0.00001 2.04329 R10 2.64589 -0.00006 0.00002 -0.00020 -0.00018 2.64571 R11 2.79199 0.00030 0.00003 0.00124 0.00127 2.79326 R12 2.04585 -0.00007 0.00000 -0.00022 -0.00022 2.04563 R13 2.52694 -0.00014 -0.00000 -0.00023 -0.00023 2.52671 R14 2.59574 -0.00036 0.00021 -0.00150 -0.00129 2.59445 R15 2.04795 -0.00004 0.00001 -0.00009 -0.00008 2.04787 R16 2.03839 -0.00003 -0.00000 -0.00008 -0.00008 2.03830 R17 1.82251 -0.00018 0.00014 -0.00061 -0.00046 1.82204 A1 2.09950 -0.00003 0.00001 -0.00022 -0.00021 2.09929 A2 2.09598 -0.00003 0.00000 -0.00025 -0.00025 2.09573 A3 2.08764 0.00006 -0.00002 0.00047 0.00045 2.08809 A4 2.08494 0.00011 -0.00001 0.00055 0.00054 2.08548 A5 2.09818 -0.00005 0.00001 -0.00024 -0.00024 2.09794 A6 2.10003 -0.00006 0.00000 -0.00030 -0.00030 2.09973 A7 2.10052 -0.00003 -0.00001 -0.00018 -0.00019 2.10034 A8 2.09614 -0.00005 0.00001 -0.00036 -0.00034 2.09580 A9 2.08653 0.00008 -0.00001 0.00054 0.00053 2.08705 A10 2.10546 -0.00007 0.00001 -0.00034 -0.00032 2.10513 A11 2.09590 0.00009 -0.00002 0.00063 0.00060 2.09650 A12 2.08182 -0.00003 0.00001 -0.00029 -0.00028 2.08154 A13 2.06846 0.00010 0.00000 0.00054 0.00054 2.06901 A14 2.09786 -0.00004 -0.00008 -0.00010 -0.00018 2.09768 A15 2.11686 -0.00006 0.00007 -0.00044 -0.00037 2.11649 A16 2.10733 -0.00008 -0.00001 -0.00035 -0.00037 2.10696 A17 2.08348 0.00019 -0.00002 0.00147 0.00145 2.08493 A18 2.09218 -0.00011 0.00003 -0.00114 -0.00110 2.09107 A19 2.19142 -0.00007 0.00001 -0.00057 -0.00057 2.19085 A20 1.95524 -0.00012 -0.00003 -0.00040 -0.00043 1.95481 A21 2.13636 0.00018 -0.00000 0.00104 0.00103 2.13740 A22 2.11673 0.00013 -0.00003 0.00107 0.00103 2.11777 A23 2.12089 -0.00031 0.00007 -0.00245 -0.00239 2.11850 A24 2.04542 0.00018 -0.00004 0.00139 0.00136 2.04677 A25 1.90247 -0.00003 0.00011 -0.00019 -0.00008 1.90239 D1 -0.00423 -0.00001 -0.00009 -0.00037 -0.00046 -0.00469 D2 -3.13677 -0.00001 0.00008 -0.00064 -0.00056 -3.13733 D3 3.12517 -0.00000 -0.00020 -0.00052 -0.00072 3.12445 D4 -0.00737 -0.00001 -0.00003 -0.00079 -0.00082 -0.00819 D5 -0.00756 0.00001 0.00003 0.00013 0.00016 -0.00740 D6 3.11252 -0.00001 -0.00022 -0.00071 -0.00094 3.11159 D7 -3.13702 0.00001 0.00014 0.00029 0.00042 -3.13659 D8 -0.01694 -0.00001 -0.00012 -0.00055 -0.00067 -0.01761 D9 0.00461 0.00001 0.00001 0.00058 0.00059 0.00520 D10 -3.13560 -0.00000 0.00011 -0.00017 -0.00006 -3.13566 D11 3.13714 0.00001 -0.00016 0.00086 0.00069 3.13784 D12 -0.00307 0.00000 -0.00006 0.00010 0.00004 -0.00303 D13 0.00678 -0.00001 0.00013 -0.00056 -0.00042 0.00636 D14 -3.14043 0.00000 0.00013 0.00004 0.00017 -3.14026 D15 -3.13618 -0.00000 0.00003 0.00019 0.00022 -3.13596 D16 -0.00021 0.00001 0.00003 0.00079 0.00082 0.00061 D17 -0.01818 0.00001 -0.00019 0.00030 0.00011 -0.01807 D18 3.12148 -0.00001 0.00016 -0.00147 -0.00131 3.12018 D19 3.12899 -0.00000 -0.00019 -0.00029 -0.00048 3.12851 D20 -0.01453 -0.00002 0.00016 -0.00206 -0.00190 -0.01643 D21 0.01859 -0.00001 0.00011 -0.00009 0.00002 0.01860 D22 -3.10139 0.00000 0.00036 0.00072 0.00108 -3.10030 D23 -3.12106 0.00001 -0.00025 0.00170 0.00146 -3.11960 D24 0.04215 0.00003 0.00001 0.00252 0.00252 0.04467 D25 -2.75944 -0.00002 0.00029 -0.00195 -0.00167 -2.76111 D26 0.36313 0.00002 -0.00204 0.00282 0.00078 0.36391 D27 0.38017 -0.00005 0.00065 -0.00377 -0.00313 0.37705 D28 -2.78044 -0.00001 -0.00168 0.00100 -0.00068 -2.78112 D29 -3.12959 0.00005 -0.00142 0.00433 0.00290 -3.12668 D30 0.03080 0.00004 -0.00097 0.00378 0.00280 0.03360 D31 0.03290 0.00001 0.00113 -0.00089 0.00023 0.03313 D32 -3.08991 0.00000 0.00158 -0.00144 0.00013 -3.08977 D33 -3.05246 0.00003 0.00772 -0.00046 0.00727 -3.04520 D34 0.07080 0.00006 0.00550 0.00411 0.00960 0.08040 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.011968 0.001800 NO RMS Displacement 0.002197 0.001200 NO Predicted change in Energy=-2.549327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048788 -0.006553 0.030968 2 6 0 0.068407 0.006451 1.423358 3 6 0 1.287737 -0.002796 2.090594 4 6 0 2.479539 -0.018609 1.375233 5 6 0 2.470853 -0.017795 -0.023915 6 6 0 1.236878 -0.022952 -0.685291 7 1 0 1.206073 -0.061204 -1.766678 8 6 0 3.743833 -0.007327 -0.775097 9 6 0 3.896329 0.398797 -2.039842 10 1 0 4.862083 0.364508 -2.530268 11 1 0 3.067061 0.789741 -2.608089 12 8 0 4.794885 -0.452640 -0.012275 13 1 0 5.612584 -0.346488 -0.512027 14 1 0 3.426039 -0.027005 1.897910 15 1 0 1.314116 0.001619 3.173910 16 1 0 -0.860202 0.015263 1.981496 17 1 0 -0.896453 -0.015576 -0.498756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392588 0.000000 3 C 2.403553 1.389984 0.000000 4 C 2.777723 2.411743 1.390102 0.000000 5 C 2.422713 2.804806 2.423043 1.399175 0.000000 6 C 1.387392 2.410931 2.776424 2.406239 1.400050 7 H 2.138651 3.387505 3.858578 3.390448 2.153782 8 C 3.781944 4.282773 3.774203 2.494490 1.478127 9 C 4.388182 5.176937 4.901687 3.720787 2.503896 10 H 5.464927 6.224042 5.853480 4.590886 3.485103 11 H 4.087626 5.085080 5.086426 4.106759 2.772280 12 O 4.767211 4.960988 4.113940 2.733933 2.364392 13 H 5.600555 5.882871 5.059255 3.672223 3.196367 14 H 3.858979 3.391167 2.147103 1.081260 2.146131 15 H 3.388098 2.148546 1.083647 2.143330 3.400662 16 H 2.152045 1.083472 2.150784 3.394492 3.888277 17 H 1.083591 2.150805 3.387563 3.861239 3.400622 6 7 8 9 10 6 C 0.000000 7 H 1.082502 0.000000 8 C 2.508611 2.725135 0.000000 9 C 3.014193 2.742936 1.337076 0.000000 10 H 4.086095 3.759084 2.114089 1.083686 0.000000 11 H 2.776183 2.212546 2.110261 1.078623 1.846343 12 O 3.646505 4.013817 1.372921 2.375580 2.648120 13 H 4.391070 4.590520 1.917411 2.415615 2.267611 14 H 3.386056 4.284697 2.691904 3.988531 4.671645 15 H 3.860053 4.942169 4.636622 5.831706 6.727363 16 H 3.392781 4.280672 5.366233 6.240421 7.295378 17 H 2.141484 2.455671 4.648514 5.051476 6.118190 11 12 13 14 15 11 H 0.000000 12 O 3.356656 0.000000 13 H 3.487718 0.964184 0.000000 14 H 4.593471 2.388244 3.269686 0.000000 15 H 6.093068 4.740663 5.673107 2.467634 0.000000 16 H 6.089952 6.014488 6.945897 4.287265 2.479858 17 H 4.561498 5.728789 6.517456 4.942477 4.286653 16 17 16 H 0.000000 17 H 2.480709 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] 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 -1.914913 1.187317 -0.136568 2 6 0 -2.590186 -0.020622 0.018968 3 6 0 -1.863964 -1.198431 0.150967 4 6 0 -0.474211 -1.172075 0.134342 5 6 0 0.213884 0.037924 -0.007501 6 6 0 -0.527933 1.216211 -0.154089 7 1 0 -0.016948 2.158706 -0.303776 8 6 0 1.691833 0.058186 0.003220 9 6 0 2.452250 1.120679 0.287208 10 1 0 3.534072 1.062593 0.261478 11 1 0 2.014584 2.065750 0.567773 12 8 0 2.225285 -1.170422 -0.298218 13 1 0 3.183040 -1.130820 -0.194349 14 1 0 0.087162 -2.090571 0.236076 15 1 0 -2.379690 -2.144400 0.266983 16 1 0 -3.673400 -0.042224 0.028513 17 1 0 -2.471660 2.109207 -0.256240 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7597953 1.2176015 0.9337678 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 309 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted basis functions of A symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0290361792 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= 291 RedAO= T EigKep= 2.59D-06 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198685/Gau-1484893.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000013 0.000015 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -384.989996122 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0042 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 -0.000003668 -0.000021233 -0.000048464 2 6 -0.000018980 -0.000006773 -0.000002991 3 6 0.000045125 0.000008275 0.000049993 4 6 0.000048095 0.000002646 0.000050263 5 6 -0.000075309 0.000030034 -0.000051713 6 6 -0.000003925 -0.000016636 -0.000010008 7 1 -0.000014724 0.000015313 0.000010133 8 6 -0.000074321 -0.000075821 -0.000038054 9 6 0.000082092 0.000024946 -0.000093143 10 1 -0.000028408 -0.000006953 0.000039107 11 1 -0.000020296 0.000017737 0.000037185 12 8 0.000024034 0.000043840 0.000082047 13 1 0.000082924 -0.000031722 -0.000025530 14 1 -0.000007421 0.000014117 -0.000017973 15 1 -0.000022936 -0.000008951 0.000003028 16 1 -0.000008102 0.000004528 0.000015150 17 1 -0.000004181 0.000006651 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093143 RMS 0.000038466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109418 RMS 0.000027598 Search for a local minimum. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.11D-06 DEPred=-2.55D-06 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.4270D+00 4.4043D-02 Trust test= 8.27D-01 RLast= 1.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00730 0.01383 0.01711 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01775 Eigenvalues --- 0.01966 0.02695 0.02998 0.03430 0.12562 Eigenvalues --- 0.15804 0.15999 0.15999 0.16008 0.16012 Eigenvalues --- 0.16113 0.16771 0.21656 0.21984 0.22490 Eigenvalues --- 0.24240 0.25435 0.27513 0.31528 0.33488 Eigenvalues --- 0.34770 0.34812 0.34813 0.34817 0.34836 Eigenvalues --- 0.34924 0.35590 0.38275 0.39088 0.41427 Eigenvalues --- 0.41627 0.41840 0.42639 0.48064 0.63512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.13903491D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73810 0.33920 -0.07666 0.00473 -0.00537 Iteration 1 RMS(Cart)= 0.00098994 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63161 0.00004 0.00014 -0.00008 0.00006 2.63167 R2 2.62179 0.00000 -0.00004 0.00008 0.00004 2.62183 R3 2.04769 0.00000 -0.00000 0.00002 0.00001 2.04770 R4 2.62669 0.00004 0.00000 0.00011 0.00012 2.62680 R5 2.04747 0.00001 -0.00001 0.00005 0.00004 2.04751 R6 2.62691 0.00002 0.00005 -0.00001 0.00004 2.62695 R7 2.04780 0.00000 0.00001 -0.00000 0.00001 2.04780 R8 2.64406 0.00005 -0.00001 0.00011 0.00010 2.64416 R9 2.04329 -0.00002 0.00003 -0.00005 -0.00003 2.04326 R10 2.64571 0.00002 0.00000 0.00001 0.00001 2.64572 R11 2.79326 0.00006 -0.00038 0.00054 0.00015 2.79341 R12 2.04563 -0.00001 0.00007 -0.00009 -0.00002 2.04561 R13 2.52671 0.00003 0.00004 -0.00005 -0.00002 2.52669 R14 2.59445 0.00011 0.00018 0.00002 0.00020 2.59465 R15 2.04787 -0.00004 0.00003 -0.00014 -0.00010 2.04776 R16 2.03830 0.00000 0.00003 -0.00001 0.00002 2.03833 R17 1.82204 0.00008 0.00004 0.00006 0.00010 1.82215 A1 2.09929 -0.00000 0.00003 -0.00005 -0.00002 2.09927 A2 2.09573 -0.00000 0.00006 -0.00008 -0.00002 2.09571 A3 2.08809 0.00000 -0.00009 0.00014 0.00005 2.08814 A4 2.08548 0.00001 -0.00011 0.00021 0.00010 2.08558 A5 2.09794 0.00000 0.00004 -0.00005 -0.00000 2.09794 A6 2.09973 -0.00002 0.00006 -0.00016 -0.00010 2.09963 A7 2.10034 -0.00002 0.00004 -0.00012 -0.00008 2.10025 A8 2.09580 -0.00001 0.00009 -0.00019 -0.00011 2.09569 A9 2.08705 0.00003 -0.00013 0.00032 0.00019 2.08724 A10 2.10513 -0.00000 0.00004 -0.00010 -0.00005 2.10508 A11 2.09650 0.00001 -0.00010 0.00022 0.00012 2.09662 A12 2.08154 -0.00001 0.00006 -0.00012 -0.00007 2.08147 A13 2.06901 0.00001 -0.00007 0.00021 0.00014 2.06915 A14 2.09768 -0.00007 0.00007 -0.00032 -0.00025 2.09743 A15 2.11649 0.00006 0.00000 0.00011 0.00011 2.11660 A16 2.10696 -0.00001 0.00005 -0.00014 -0.00008 2.10688 A17 2.08493 -0.00001 -0.00020 0.00025 0.00005 2.08498 A18 2.09107 0.00002 0.00015 -0.00012 0.00004 2.09111 A19 2.19085 0.00002 -0.00000 0.00000 -0.00000 2.19085 A20 1.95481 -0.00001 0.00007 -0.00016 -0.00009 1.95472 A21 2.13740 -0.00001 -0.00008 0.00016 0.00008 2.13748 A22 2.11777 -0.00001 -0.00018 0.00021 0.00003 2.11780 A23 2.11850 -0.00004 0.00045 -0.00082 -0.00037 2.11813 A24 2.04677 0.00004 -0.00028 0.00061 0.00033 2.04711 A25 1.90239 0.00006 -0.00003 0.00029 0.00026 1.90265 D1 -0.00469 0.00000 0.00003 0.00005 0.00009 -0.00460 D2 -3.13733 -0.00000 0.00023 -0.00041 -0.00018 -3.13751 D3 3.12445 0.00001 -0.00005 0.00039 0.00034 3.12479 D4 -0.00819 0.00000 0.00014 -0.00007 0.00007 -0.00812 D5 -0.00740 0.00000 -0.00017 0.00033 0.00015 -0.00725 D6 3.11159 0.00000 0.00001 0.00020 0.00021 3.11180 D7 -3.13659 -0.00000 -0.00009 -0.00001 -0.00010 -3.13669 D8 -0.01761 -0.00000 0.00009 -0.00013 -0.00004 -0.01765 D9 0.00520 -0.00000 -0.00009 0.00003 -0.00006 0.00514 D10 -3.13566 0.00000 0.00009 -0.00004 0.00006 -3.13560 D11 3.13784 0.00000 -0.00029 0.00049 0.00020 3.13804 D12 -0.00303 0.00001 -0.00010 0.00043 0.00033 -0.00270 D13 0.00636 -0.00000 0.00029 -0.00049 -0.00020 0.00616 D14 -3.14026 -0.00000 0.00005 -0.00009 -0.00004 -3.14031 D15 -3.13596 -0.00001 0.00010 -0.00043 -0.00032 -3.13628 D16 0.00061 -0.00000 -0.00014 -0.00003 -0.00016 0.00044 D17 -0.01807 0.00001 -0.00042 0.00085 0.00043 -0.01764 D18 3.12018 0.00001 0.00011 0.00045 0.00056 3.12073 D19 3.12851 0.00000 -0.00018 0.00045 0.00027 3.12878 D20 -0.01643 0.00001 0.00035 0.00005 0.00040 -0.01603 D21 0.01860 -0.00001 0.00036 -0.00077 -0.00040 0.01820 D22 -3.10030 -0.00001 0.00019 -0.00065 -0.00046 -3.10076 D23 -3.11960 -0.00001 -0.00017 -0.00036 -0.00053 -3.12014 D24 0.04467 -0.00002 -0.00035 -0.00024 -0.00059 0.04408 D25 -2.76111 0.00001 0.00108 0.00042 0.00151 -2.75960 D26 0.36391 -0.00001 0.00037 0.00001 0.00038 0.36429 D27 0.37705 0.00002 0.00163 0.00001 0.00164 0.37869 D28 -2.78112 -0.00000 0.00092 -0.00040 0.00051 -2.78061 D29 -3.12668 -0.00001 -0.00054 -0.00006 -0.00060 -3.12728 D30 0.03360 0.00001 -0.00043 0.00035 -0.00008 0.03352 D31 0.03313 0.00001 0.00024 0.00040 0.00064 0.03377 D32 -3.08977 0.00004 0.00035 0.00081 0.00116 -3.08861 D33 -3.04520 -0.00001 -0.00278 0.00001 -0.00277 -3.04797 D34 0.08040 -0.00004 -0.00347 -0.00039 -0.00386 0.07655 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005778 0.001800 NO RMS Displacement 0.000990 0.001200 YES Predicted change in Energy=-2.551518D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048629 -0.007199 0.030950 2 6 0 0.068440 0.006158 1.423367 3 6 0 1.287854 -0.002338 2.090587 4 6 0 2.479592 -0.017828 1.375075 5 6 0 2.470659 -0.017679 -0.024125 6 6 0 1.236656 -0.023306 -0.685460 7 1 0 1.205786 -0.061640 -1.766830 8 6 0 3.743766 -0.007568 -0.775254 9 6 0 3.896655 0.399480 -2.039645 10 1 0 4.862461 0.365387 -2.529860 11 1 0 3.067456 0.791413 -2.607335 12 8 0 4.794678 -0.453027 -0.012130 13 1 0 5.612369 -0.349546 -0.512558 14 1 0 3.426209 -0.025601 1.897520 15 1 0 1.314157 0.002303 3.173909 16 1 0 -0.860113 0.014909 1.981642 17 1 0 -0.896702 -0.016487 -0.498622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392622 0.000000 3 C 2.403707 1.390045 0.000000 4 C 2.777835 2.411756 1.390122 0.000000 5 C 2.422678 2.804721 2.423071 1.399228 0.000000 6 C 1.387411 2.410964 2.776599 2.406393 1.400057 7 H 2.138689 3.387553 3.858746 3.390585 2.153800 8 C 3.782064 4.282773 3.774199 2.494424 1.478208 9 C 4.388628 5.177102 4.901645 3.720554 2.503958 10 H 5.465304 6.224122 5.853339 4.590581 3.485135 11 H 4.087987 5.085006 5.086010 4.106098 2.771961 12 O 4.767137 4.960728 4.113679 2.733743 2.364474 13 H 5.600697 5.882983 5.059482 3.672531 3.196725 14 H 3.859076 3.391230 2.147179 1.081246 2.146127 15 H 3.388191 2.148540 1.083650 2.143467 3.400782 16 H 2.152092 1.083494 2.150797 3.394500 3.888214 17 H 1.083598 2.150827 3.387697 3.861361 3.400627 6 7 8 9 10 6 C 0.000000 7 H 1.082490 0.000000 8 C 2.508768 2.725343 0.000000 9 C 3.014658 2.743690 1.337067 0.000000 10 H 4.086485 3.759765 2.114052 1.083630 0.000000 11 H 2.776544 2.213585 2.110045 1.078635 1.846495 12 O 3.646581 4.014013 1.373028 2.375717 2.648276 13 H 4.391264 4.590650 1.917716 2.415929 2.267819 14 H 3.386139 4.284745 2.691633 3.987892 4.670909 15 H 3.860232 4.942341 4.636699 5.831654 6.727204 16 H 3.392836 4.280753 5.366255 6.240632 7.295501 17 H 2.141534 2.455778 4.648715 5.052133 6.118799 11 12 13 14 15 11 H 0.000000 12 O 3.356638 0.000000 13 H 3.488046 0.964239 0.000000 14 H 4.592378 2.387920 3.269971 0.000000 15 H 6.092580 4.740484 5.673488 2.467936 0.000000 16 H 6.089948 6.014212 6.945998 4.287339 2.479740 17 H 4.562227 5.728791 6.517602 4.942584 4.286693 16 17 16 H 0.000000 17 H 2.480733 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] 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 -1.915080 1.187232 -0.137029 2 6 0 -2.590145 -0.020828 0.018770 3 6 0 -1.863789 -1.198559 0.151375 4 6 0 -0.474018 -1.171942 0.135008 5 6 0 0.213833 0.038189 -0.007415 6 6 0 -0.528083 1.216382 -0.154323 7 1 0 -0.017206 2.158921 -0.304015 8 6 0 1.691867 0.058361 0.002918 9 6 0 2.452411 1.120467 0.287966 10 1 0 3.534174 1.062246 0.262413 11 1 0 2.014495 2.065093 0.569683 12 8 0 2.225088 -1.170402 -0.298784 13 1 0 3.183180 -1.130500 -0.197665 14 1 0 0.087613 -2.090209 0.237234 15 1 0 -2.379540 -2.144501 0.267533 16 1 0 -3.673377 -0.042628 0.028307 17 1 0 -2.472023 2.108993 -0.256843 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7594218 1.2175497 0.9337898 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 309 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted basis functions of A symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0202968712 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= 291 RedAO= T EigKep= 2.59D-06 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198685/Gau-1484893.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000013 -0.000007 -0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -384.989996338 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0042 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 0.000004597 0.000005166 -0.000012060 2 6 -0.000005330 0.000002720 0.000000264 3 6 0.000017549 0.000008793 -0.000002790 4 6 -0.000005004 -0.000022387 0.000021979 5 6 -0.000016082 0.000022100 -0.000031490 6 6 0.000015029 -0.000020839 0.000022725 7 1 -0.000010300 0.000002492 -0.000000343 8 6 -0.000010619 0.000024546 0.000046518 9 6 0.000020925 0.000004824 -0.000055152 10 1 -0.000006379 -0.000000293 0.000011663 11 1 -0.000005759 -0.000009718 0.000005168 12 8 -0.000007626 -0.000024156 0.000004532 13 1 0.000020947 0.000005235 -0.000007881 14 1 -0.000005980 0.000006186 -0.000006472 15 1 -0.000008392 0.000001694 -0.000001813 16 1 0.000000823 -0.000006180 0.000003222 17 1 0.000001598 -0.000000184 0.000001933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055152 RMS 0.000015849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035646 RMS 0.000007725 Search for a local minimum. Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.16D-07 DEPred=-2.55D-07 R= 8.48D-01 Trust test= 8.48D-01 RLast= 5.75D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00847 0.01342 0.01717 0.01761 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01771 Eigenvalues --- 0.02078 0.02680 0.03200 0.03680 0.12196 Eigenvalues --- 0.15719 0.15993 0.15999 0.16000 0.16012 Eigenvalues --- 0.16022 0.16691 0.21807 0.21985 0.22601 Eigenvalues --- 0.24298 0.25331 0.27263 0.31364 0.34048 Eigenvalues --- 0.34759 0.34803 0.34813 0.34814 0.34832 Eigenvalues --- 0.34878 0.35421 0.38246 0.39022 0.41396 Eigenvalues --- 0.41645 0.41765 0.42904 0.50011 0.63266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-4.20984151D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74188 0.20679 0.05798 -0.00744 0.00219 RFO-DIIS coefs: -0.00140 Iteration 1 RMS(Cart)= 0.00017277 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63167 -0.00000 0.00002 -0.00001 0.00001 2.63168 R2 2.62183 -0.00001 -0.00002 0.00001 -0.00001 2.62181 R3 2.04770 -0.00000 -0.00000 -0.00000 -0.00001 2.04770 R4 2.62680 -0.00000 -0.00003 0.00004 0.00001 2.62681 R5 2.04751 0.00000 -0.00001 0.00002 0.00001 2.04751 R6 2.62695 -0.00001 0.00000 -0.00002 -0.00001 2.62694 R7 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R8 2.64416 0.00001 -0.00002 0.00006 0.00003 2.64419 R9 2.04326 -0.00001 0.00001 -0.00003 -0.00002 2.04324 R10 2.64572 -0.00001 0.00000 -0.00003 -0.00003 2.64570 R11 2.79341 0.00001 -0.00011 0.00013 0.00002 2.79343 R12 2.04561 0.00000 0.00002 -0.00002 0.00000 2.04561 R13 2.52669 0.00004 0.00001 0.00003 0.00004 2.52674 R14 2.59465 0.00001 0.00000 0.00005 0.00005 2.59470 R15 2.04776 -0.00001 0.00003 -0.00007 -0.00004 2.04773 R16 2.03833 -0.00000 -0.00000 -0.00000 -0.00000 2.03832 R17 1.82215 0.00002 -0.00001 0.00006 0.00005 1.82220 A1 2.09927 0.00000 0.00001 -0.00001 0.00000 2.09927 A2 2.09571 -0.00000 0.00002 -0.00003 -0.00001 2.09570 A3 2.08814 0.00000 -0.00003 0.00004 0.00001 2.08814 A4 2.08558 -0.00000 -0.00005 0.00005 -0.00000 2.08558 A5 2.09794 0.00000 0.00001 0.00001 0.00002 2.09796 A6 2.09963 -0.00000 0.00004 -0.00006 -0.00002 2.09961 A7 2.10025 -0.00000 0.00003 -0.00004 -0.00001 2.10025 A8 2.09569 -0.00001 0.00004 -0.00010 -0.00005 2.09564 A9 2.08724 0.00001 -0.00008 0.00013 0.00006 2.08730 A10 2.10508 0.00000 0.00003 -0.00002 0.00000 2.10509 A11 2.09662 0.00000 -0.00006 0.00008 0.00002 2.09664 A12 2.08147 -0.00000 0.00003 -0.00006 -0.00003 2.08145 A13 2.06915 -0.00001 -0.00006 0.00005 -0.00001 2.06914 A14 2.09743 -0.00001 0.00008 -0.00013 -0.00005 2.09738 A15 2.11660 0.00001 -0.00002 0.00008 0.00006 2.11666 A16 2.10688 0.00001 0.00004 -0.00002 0.00001 2.10689 A17 2.08498 -0.00001 -0.00007 0.00000 -0.00007 2.08491 A18 2.09111 0.00001 0.00004 0.00002 0.00006 2.09117 A19 2.19085 0.00001 0.00002 0.00002 0.00003 2.19088 A20 1.95472 0.00001 0.00004 -0.00005 -0.00000 1.95472 A21 2.13748 -0.00001 -0.00006 0.00003 -0.00003 2.13745 A22 2.11780 -0.00000 -0.00005 0.00003 -0.00002 2.11777 A23 2.11813 -0.00001 0.00021 -0.00026 -0.00006 2.11807 A24 2.04711 0.00001 -0.00015 0.00023 0.00008 2.04719 A25 1.90265 0.00001 -0.00007 0.00010 0.00004 1.90269 D1 -0.00460 0.00000 -0.00000 0.00007 0.00007 -0.00454 D2 -3.13751 0.00000 0.00008 0.00009 0.00017 -3.13735 D3 3.12479 0.00000 -0.00007 0.00007 0.00001 3.12480 D4 -0.00812 0.00000 0.00002 0.00009 0.00011 -0.00801 D5 -0.00725 -0.00000 -0.00006 -0.00010 -0.00016 -0.00740 D6 3.11180 0.00000 -0.00002 0.00006 0.00004 3.11184 D7 -3.13669 -0.00000 0.00000 -0.00011 -0.00010 -3.13680 D8 -0.01765 0.00000 0.00004 0.00005 0.00009 -0.01756 D9 0.00514 -0.00000 -0.00001 -0.00008 -0.00009 0.00505 D10 -3.13560 -0.00000 -0.00001 0.00004 0.00003 -3.13558 D11 3.13804 -0.00000 -0.00009 -0.00010 -0.00019 3.13785 D12 -0.00270 -0.00000 -0.00009 0.00002 -0.00007 -0.00278 D13 0.00616 0.00000 0.00008 0.00012 0.00021 0.00636 D14 -3.14031 -0.00000 0.00001 -0.00004 -0.00003 -3.14034 D15 -3.13628 0.00000 0.00008 0.00001 0.00009 -3.13619 D16 0.00044 -0.00000 0.00001 -0.00015 -0.00015 0.00029 D17 -0.01764 -0.00000 -0.00014 -0.00015 -0.00029 -0.01793 D18 3.12073 0.00000 -0.00010 0.00024 0.00014 3.12087 D19 3.12878 -0.00000 -0.00006 0.00001 -0.00006 3.12872 D20 -0.01603 0.00001 -0.00002 0.00040 0.00037 -0.01566 D21 0.01820 0.00000 0.00013 0.00014 0.00027 0.01847 D22 -3.10076 0.00000 0.00009 -0.00002 0.00007 -3.10069 D23 -3.12014 -0.00000 0.00008 -0.00025 -0.00017 -3.12031 D24 0.04408 -0.00000 0.00005 -0.00041 -0.00036 0.04372 D25 -2.75960 -0.00001 -0.00022 -0.00028 -0.00050 -2.76010 D26 0.36429 0.00000 -0.00003 -0.00007 -0.00009 0.36420 D27 0.37869 -0.00000 -0.00018 0.00012 -0.00006 0.37863 D28 -2.78061 0.00001 0.00002 0.00033 0.00035 -2.78026 D29 -3.12728 0.00000 0.00005 0.00011 0.00015 -3.12713 D30 0.03352 -0.00000 -0.00008 0.00019 0.00010 0.03362 D31 0.03377 -0.00001 -0.00017 -0.00012 -0.00030 0.03347 D32 -3.08861 -0.00001 -0.00030 -0.00004 -0.00035 -3.08896 D33 -3.04797 -0.00000 0.00017 -0.00002 0.00015 -3.04782 D34 0.07655 0.00001 0.00035 0.00019 0.00054 0.07709 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000594 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-2.102541D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3926 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3874 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.39 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3901 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3992 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0812 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4001 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4782 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0825 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3371 -DE/DX = 0.0 ! ! R14 R(8,12) 1.373 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0786 -DE/DX = 0.0 ! ! R17 R(12,13) 0.9642 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2795 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.0753 -DE/DX = 0.0 ! ! A3 A(6,1,17) 119.6415 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4951 -DE/DX = 0.0 ! ! A5 A(1,2,16) 120.203 -DE/DX = 0.0 ! ! A6 A(3,2,16) 120.3001 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3355 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.0741 -DE/DX = 0.0 ! ! A9 A(4,3,15) 119.5903 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6124 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.1274 -DE/DX = 0.0 ! ! A12 A(5,4,14) 119.2597 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.5536 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.1739 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.2723 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.7152 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.4605 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.8117 -DE/DX = 0.0 ! ! A19 A(5,8,9) 125.5264 -DE/DX = 0.0 ! ! A20 A(5,8,12) 111.9971 -DE/DX = 0.0 ! ! A21 A(9,8,12) 122.4684 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.3409 -DE/DX = 0.0 ! ! A23 A(8,9,11) 121.3599 -DE/DX = 0.0 ! ! A24 A(10,9,11) 117.2905 -DE/DX = 0.0 ! ! A25 A(8,12,13) 109.0141 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2637 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -179.7662 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 179.0375 -DE/DX = 0.0 ! ! D4 D(17,1,2,16) -0.465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.4151 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 178.2929 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -179.7194 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) -1.0114 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2946 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -179.6569 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 179.7965 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) -0.1549 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3528 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -179.9264 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) -179.6955 -DE/DX = 0.0 ! ! D16 D(15,3,4,14) 0.0253 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -1.0109 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 178.8047 -DE/DX = 0.0 ! ! D19 D(14,4,5,6) 179.2658 -DE/DX = 0.0 ! ! D20 D(14,4,5,8) -0.9185 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 1.0428 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -177.6607 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -178.7707 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 2.5258 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -158.1134 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 20.8721 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 21.6972 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) -159.3174 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) -179.1802 -DE/DX = 0.0 ! ! D30 D(5,8,9,11) 1.9206 -DE/DX = 0.0 ! ! D31 D(12,8,9,10) 1.9348 -DE/DX = 0.0 ! ! D32 D(12,8,9,11) -176.9644 -DE/DX = 0.0 ! ! D33 D(5,8,12,13) -174.6355 -DE/DX = 0.0 ! ! D34 D(9,8,12,13) 4.3858 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048629 -0.007199 0.030950 2 6 0 0.068440 0.006158 1.423367 3 6 0 1.287854 -0.002338 2.090587 4 6 0 2.479592 -0.017828 1.375075 5 6 0 2.470659 -0.017679 -0.024125 6 6 0 1.236656 -0.023306 -0.685460 7 1 0 1.205786 -0.061640 -1.766830 8 6 0 3.743766 -0.007568 -0.775254 9 6 0 3.896655 0.399480 -2.039645 10 1 0 4.862461 0.365387 -2.529860 11 1 0 3.067456 0.791413 -2.607335 12 8 0 4.794678 -0.453027 -0.012130 13 1 0 5.612369 -0.349546 -0.512558 14 1 0 3.426209 -0.025601 1.897520 15 1 0 1.314157 0.002303 3.173909 16 1 0 -0.860113 0.014909 1.981642 17 1 0 -0.896702 -0.016487 -0.498622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392622 0.000000 3 C 2.403707 1.390045 0.000000 4 C 2.777835 2.411756 1.390122 0.000000 5 C 2.422678 2.804721 2.423071 1.399228 0.000000 6 C 1.387411 2.410964 2.776599 2.406393 1.400057 7 H 2.138689 3.387553 3.858746 3.390585 2.153800 8 C 3.782064 4.282773 3.774199 2.494424 1.478208 9 C 4.388628 5.177102 4.901645 3.720554 2.503958 10 H 5.465304 6.224122 5.853339 4.590581 3.485135 11 H 4.087987 5.085006 5.086010 4.106098 2.771961 12 O 4.767137 4.960728 4.113679 2.733743 2.364474 13 H 5.600697 5.882983 5.059482 3.672531 3.196725 14 H 3.859076 3.391230 2.147179 1.081246 2.146127 15 H 3.388191 2.148540 1.083650 2.143467 3.400782 16 H 2.152092 1.083494 2.150797 3.394500 3.888214 17 H 1.083598 2.150827 3.387697 3.861361 3.400627 6 7 8 9 10 6 C 0.000000 7 H 1.082490 0.000000 8 C 2.508768 2.725343 0.000000 9 C 3.014658 2.743690 1.337067 0.000000 10 H 4.086485 3.759765 2.114052 1.083630 0.000000 11 H 2.776544 2.213585 2.110045 1.078635 1.846495 12 O 3.646581 4.014013 1.373028 2.375717 2.648276 13 H 4.391264 4.590650 1.917716 2.415929 2.267819 14 H 3.386139 4.284745 2.691633 3.987892 4.670909 15 H 3.860232 4.942341 4.636699 5.831654 6.727204 16 H 3.392836 4.280753 5.366255 6.240632 7.295501 17 H 2.141534 2.455778 4.648715 5.052133 6.118799 11 12 13 14 15 11 H 0.000000 12 O 3.356638 0.000000 13 H 3.488046 0.964239 0.000000 14 H 4.592378 2.387920 3.269971 0.000000 15 H 6.092580 4.740484 5.673488 2.467936 0.000000 16 H 6.089948 6.014212 6.945998 4.287339 2.479740 17 H 4.562227 5.728791 6.517602 4.942584 4.286693 16 17 16 H 0.000000 17 H 2.480733 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] 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 -1.915080 1.187232 -0.137029 2 6 0 -2.590145 -0.020828 0.018770 3 6 0 -1.863789 -1.198559 0.151375 4 6 0 -0.474018 -1.171942 0.135008 5 6 0 0.213833 0.038189 -0.007415 6 6 0 -0.528083 1.216382 -0.154323 7 1 0 -0.017206 2.158921 -0.304015 8 6 0 1.691867 0.058361 0.002918 9 6 0 2.452411 1.120467 0.287966 10 1 0 3.534174 1.062246 0.262413 11 1 0 2.014495 2.065093 0.569683 12 8 0 2.225088 -1.170402 -0.298784 13 1 0 3.183180 -1.130500 -0.197665 14 1 0 0.087613 -2.090209 0.237234 15 1 0 -2.379540 -2.144501 0.267533 16 1 0 -3.673377 -0.042628 0.028307 17 1 0 -2.472023 2.108993 -0.256843 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7594218 1.2175497 0.9337898 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15963 -10.24331 -10.19002 -10.17943 -10.17823 Alpha occ. eigenvalues -- -10.17769 -10.17690 -10.17586 -10.15930 -1.06957 Alpha occ. eigenvalues -- -0.86711 -0.78985 -0.75443 -0.73245 -0.64797 Alpha occ. eigenvalues -- -0.61153 -0.58507 -0.53104 -0.50599 -0.47512 Alpha occ. eigenvalues -- -0.45841 -0.44957 -0.42942 -0.41174 -0.40272 Alpha occ. eigenvalues -- -0.38052 -0.36956 -0.35734 -0.34813 -0.27807 Alpha occ. eigenvalues -- -0.26128 -0.22851 Alpha virt. eigenvalues -- -0.04331 -0.01717 -0.00530 0.00904 0.02174 Alpha virt. eigenvalues -- 0.03347 0.03554 0.03940 0.05444 0.05613 Alpha virt. eigenvalues -- 0.06260 0.06712 0.08228 0.08557 0.09512 Alpha virt. eigenvalues -- 0.10252 0.10325 0.11635 0.12453 0.13654 Alpha virt. eigenvalues -- 0.14472 0.14668 0.15117 0.15576 0.16116 Alpha virt. eigenvalues -- 0.16524 0.16989 0.17552 0.17978 0.19240 Alpha virt. eigenvalues -- 0.19610 0.19962 0.20323 0.20895 0.21333 Alpha virt. eigenvalues -- 0.22310 0.22877 0.23150 0.23612 0.24150 Alpha virt. eigenvalues -- 0.25526 0.25822 0.26350 0.26713 0.28186 Alpha virt. eigenvalues -- 0.29132 0.30568 0.31124 0.31980 0.32974 Alpha virt. eigenvalues -- 0.33531 0.34742 0.36408 0.38046 0.39658 Alpha virt. eigenvalues -- 0.43682 0.48382 0.48457 0.49619 0.50347 Alpha virt. eigenvalues -- 0.51570 0.52080 0.52385 0.53623 0.53980 Alpha virt. eigenvalues -- 0.54506 0.55265 0.56390 0.57002 0.58434 Alpha virt. eigenvalues -- 0.58950 0.59987 0.62502 0.62884 0.63972 Alpha virt. eigenvalues -- 0.64277 0.65310 0.66496 0.66816 0.67494 Alpha virt. eigenvalues -- 0.69359 0.70065 0.71183 0.71583 0.72035 Alpha virt. eigenvalues -- 0.75046 0.76666 0.77760 0.78061 0.79044 Alpha virt. eigenvalues -- 0.79299 0.80673 0.81227 0.81671 0.83068 Alpha virt. eigenvalues -- 0.84709 0.85694 0.86661 0.88229 0.88817 Alpha virt. eigenvalues -- 0.90821 0.92552 0.95696 1.01116 1.03861 Alpha virt. eigenvalues -- 1.04363 1.05554 1.07275 1.10017 1.12101 Alpha virt. eigenvalues -- 1.13332 1.15294 1.17084 1.18269 1.18912 Alpha virt. eigenvalues -- 1.21488 1.23540 1.25982 1.28324 1.30296 Alpha virt. eigenvalues -- 1.31469 1.32467 1.33234 1.34787 1.35002 Alpha virt. eigenvalues -- 1.37244 1.40561 1.41412 1.45351 1.49015 Alpha virt. eigenvalues -- 1.49831 1.51512 1.52737 1.56272 1.57480 Alpha virt. eigenvalues -- 1.60561 1.63740 1.64791 1.67571 1.69858 Alpha virt. eigenvalues -- 1.73141 1.74560 1.76520 1.78395 1.79504 Alpha virt. eigenvalues -- 1.82800 1.89194 1.91723 1.94499 2.00306 Alpha virt. eigenvalues -- 2.05838 2.07685 2.11395 2.14283 2.21297 Alpha virt. eigenvalues -- 2.22058 2.23326 2.29670 2.33853 2.34610 Alpha virt. eigenvalues -- 2.38723 2.45881 2.50518 2.54975 2.59165 Alpha virt. eigenvalues -- 2.63887 2.64928 2.66615 2.67536 2.73647 Alpha virt. eigenvalues -- 2.74345 2.75650 2.77038 2.80069 2.81815 Alpha virt. eigenvalues -- 2.83885 2.84221 2.85636 2.87062 2.91489 Alpha virt. eigenvalues -- 2.93541 2.96365 2.97718 3.00379 3.06793 Alpha virt. eigenvalues -- 3.08898 3.09554 3.11404 3.13701 3.16421 Alpha virt. eigenvalues -- 3.18574 3.21766 3.22632 3.27562 3.28554 Alpha virt. eigenvalues -- 3.28998 3.30238 3.30454 3.33524 3.33903 Alpha virt. eigenvalues -- 3.37659 3.39836 3.44001 3.44691 3.47301 Alpha virt. eigenvalues -- 3.50014 3.50510 3.53396 3.57006 3.57593 Alpha virt. eigenvalues -- 3.58218 3.59770 3.61285 3.61550 3.64147 Alpha virt. eigenvalues -- 3.64849 3.68367 3.69216 3.71412 3.75236 Alpha virt. eigenvalues -- 3.75691 3.76949 3.79046 3.82616 3.87687 Alpha virt. eigenvalues -- 3.90531 3.92236 3.93761 3.94451 3.97409 Alpha virt. eigenvalues -- 4.01004 4.08697 4.10625 4.14748 4.22056 Alpha virt. eigenvalues -- 4.49121 4.54271 4.63032 4.75266 4.82731 Alpha virt. eigenvalues -- 5.01665 5.06491 5.30037 5.56324 5.93154 Alpha virt. eigenvalues -- 6.85485 6.95475 7.01761 7.28035 7.32669 Alpha virt. eigenvalues -- 23.66771 23.87097 24.00489 24.03974 24.06795 Alpha virt. eigenvalues -- 24.12780 24.15331 24.22670 49.97900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.526724 0.296945 0.261674 -0.436573 0.067443 0.044494 2 C 0.296945 5.208144 0.249862 0.326715 -0.440952 0.010065 3 C 0.261674 0.249862 6.530096 -1.603058 1.027523 0.144900 4 C -0.436573 0.326715 -1.603058 9.067200 -1.447521 -1.289369 5 C 0.067443 -0.440952 1.027523 -1.447521 7.409143 0.508375 6 C 0.044494 0.010065 0.144900 -1.289369 0.508375 7.024758 7 H -0.040804 0.019874 -0.004786 -0.002081 -0.094301 0.425424 8 C -0.017331 0.072708 -0.686499 0.831515 -1.155843 -0.013056 9 C 0.084237 0.003937 -0.076183 0.111183 -0.589226 -0.069074 10 H 0.000119 -0.000216 0.003147 0.004850 0.010359 -0.003104 11 H 0.004397 -0.000597 0.000061 -0.005688 0.027611 0.007760 12 O 0.001931 -0.006097 0.001896 0.013380 -0.047217 -0.044831 13 H 0.000761 0.000640 -0.011629 0.027624 -0.044260 -0.005036 14 H -0.007750 0.032011 -0.030102 0.411779 -0.050064 0.017691 15 H 0.024945 -0.071335 0.427325 -0.060428 0.021793 -0.010908 16 H -0.072860 0.433248 -0.079882 0.036869 -0.004357 0.021670 17 H 0.413069 -0.065782 0.020168 -0.003387 0.026425 -0.053512 7 8 9 10 11 12 1 C -0.040804 -0.017331 0.084237 0.000119 0.004397 0.001931 2 C 0.019874 0.072708 0.003937 -0.000216 -0.000597 -0.006097 3 C -0.004786 -0.686499 -0.076183 0.003147 0.000061 0.001896 4 C -0.002081 0.831515 0.111183 0.004850 -0.005688 0.013380 5 C -0.094301 -1.155843 -0.589226 0.010359 0.027611 -0.047217 6 C 0.425424 -0.013056 -0.069074 -0.003104 0.007760 -0.044831 7 H 0.588576 0.030286 -0.003737 -0.000160 0.002749 0.000005 8 C 0.030286 6.238311 0.294849 -0.068925 -0.026389 0.189831 9 C -0.003737 0.294849 5.956313 0.427080 0.351724 -0.054621 10 H -0.000160 -0.068925 0.427080 0.590340 -0.036168 -0.012329 11 H 0.002749 -0.026389 0.351724 -0.036168 0.574090 0.009774 12 O 0.000005 0.189831 -0.054621 -0.012329 0.009774 8.159607 13 H -0.000070 0.092118 -0.058544 0.008273 0.000035 0.223799 14 H -0.000426 -0.034930 0.002069 -0.000014 0.000017 0.001007 15 H 0.000110 0.004176 0.000248 -0.000001 0.000001 0.000083 16 H -0.000416 0.001402 0.000017 0.000000 -0.000001 0.000007 17 H -0.006622 -0.001480 0.000725 -0.000001 0.000017 0.000041 13 14 15 16 17 1 C 0.000761 -0.007750 0.024945 -0.072860 0.413069 2 C 0.000640 0.032011 -0.071335 0.433248 -0.065782 3 C -0.011629 -0.030102 0.427325 -0.079882 0.020168 4 C 0.027624 0.411779 -0.060428 0.036869 -0.003387 5 C -0.044260 -0.050064 0.021793 -0.004357 0.026425 6 C -0.005036 0.017691 -0.010908 0.021670 -0.053512 7 H -0.000070 -0.000426 0.000110 -0.000416 -0.006622 8 C 0.092118 -0.034930 0.004176 0.001402 -0.001480 9 C -0.058544 0.002069 0.000248 0.000017 0.000725 10 H 0.008273 -0.000014 -0.000001 0.000000 -0.000001 11 H 0.000035 0.000017 0.000001 -0.000001 0.000017 12 O 0.223799 0.001007 0.000083 0.000007 0.000041 13 H 0.495939 -0.001231 -0.000003 0.000000 -0.000001 14 H -0.001231 0.557501 -0.006043 -0.000391 0.000090 15 H -0.000003 -0.006043 0.591403 -0.005769 -0.000419 16 H 0.000000 -0.000391 -0.005769 0.591634 -0.005670 17 H -0.000001 0.000090 -0.000419 -0.005670 0.592449 Mulliken charges: 1 1 C -0.151423 2 C -0.069170 3 C -0.174514 4 C 0.016989 5 C 0.775068 6 C -0.716248 7 H 0.086378 8 C 0.249255 9 C -0.380998 10 H 0.076751 11 H 0.090605 12 O -0.436266 13 H 0.271582 14 H 0.108784 15 H 0.084822 16 H 0.084497 17 H 0.083887 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067536 2 C 0.015327 3 C -0.089692 4 C 0.125773 5 C 0.775068 6 C -0.629870 8 C 0.249255 9 C -0.213641 12 O -0.164684 Electronic spatial extent (au): = 1223.4140 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5687 Y= 0.3249 Z= 0.2468 Tot= 0.6999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3245 YY= -50.1110 ZZ= -58.7051 XY= -0.8890 XZ= 0.3484 YZ= -0.9135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0557 YY= 0.2692 ZZ= -8.3249 XY= -0.8890 XZ= 0.3484 YZ= -0.9135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.9115 YYY= -2.2766 ZZZ= -2.3336 XYY= -1.6250 XXY= -10.0339 XXZ= -0.6174 XZZ= 3.9309 YZZ= -2.5904 YYZ= 1.5644 XYZ= 1.6947 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -958.9147 YYYY= -402.4393 ZZZZ= -82.8587 XXXY= -51.6059 XXXZ= -7.2532 YYYX= -10.1889 YYYZ= -2.2125 ZZZX= -5.3343 ZZZY= 1.0417 XXYY= -248.6981 XXZZ= -232.8434 YYZZ= -92.0797 XXYZ= -0.5524 YYXZ= 3.1499 ZZXY= -6.5819 N-N= 4.030202968712D+02 E-N=-1.702209489215D+03 KE= 3.833902601878D+02 B after Tr= 0.026333 -0.012766 -0.003998 Rot= 0.999996 0.000557 0.000155 -0.002628 Ang= 0.31 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 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 H,9,B10,8,A9,5,D8,0 O,8,B11,5,A10,6,D9,0 H,12,B12,8,A11,5,D10,0 H,4,B13,5,A12,6,D11,0 H,3,B14,4,A13,5,D12,0 H,2,B15,1,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.39262207 B2=1.3900453 B3=1.3901221 B4=1.39922836 B5=1.38741129 B6=1.08248972 B7=1.47820814 B8=1.33706731 B9=1.08363009 B10=1.07863521 B11=1.3730281 B12=0.9642389 B13=1.08124575 B14=1.08365049 B15=1.08349358 B16=1.0835976 A1=119.49508975 A2=120.33553439 A3=120.61235208 A4=120.27951443 A5=119.46046711 A6=121.27227961 A7=125.52639507 A8=121.34087079 A9=121.35991156 A10=111.9971212 A11=109.01407871 A12=119.25970675 A13=119.59030117 A14=120.2029776 A15=120.07528869 D1=0.29460207 D2=0.35276848 D3=-0.26374834 D4=178.29285488 D5=-178.77073834 D6=21.69716763 D7=-179.18015915 D8=1.92063129 D9=-159.31737016 D10=-174.63554313 D11=179.26584188 D12=-179.69552501 D13=-179.7661828 D14=179.03745567 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O1\BESSELMAN\14-Dec -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H8O acet ophenone enol\\0,1\C,0.0486290741,-0.0071985062,0.0309500468\C,0.06843 97796,0.0061578018,1.4233671451\C,1.2878539069,-0.0023376016,2.0905874 543\C,2.4795924859,-0.0178281156,1.3750745876\C,2.4706587405,-0.017679 4724,-0.0241252409\C,1.2366556263,-0.0233058634,-0.6854601376\H,1.2057 861982,-0.0616398392,-1.7668303721\C,3.7437664276,-0.0075682702,-0.775 2536524\C,3.8966548787,0.399480292,-2.0396450447\H,4.8624605726,0.3653 869604,-2.5298604899\H,3.0674557468,0.7914125387,-2.607334949\O,4.7946 776969,-0.4530269193,-0.0121296479\H,5.6123694683,-0.349545748,-0.5125 579301\H,3.4262089861,-0.0256007704,1.8975199429\H,1.3141572348,0.0023 030236,3.1739087314\H,-0.8601133381,0.0149093815,1.9816420321\H,-0.896 7017716,-0.0164872579,-0.4986224877\\Version=ES64L-G16RevC.01\State=1- A\HF=-384.9899963\RMSD=3.796e-09\RMSF=1.585e-05\Dipole=0.1368756,0.111 134,-0.2115196\Quadrupole=5.1686362,-6.2601024,1.0914662,0.0928823,-2. 1198365,-0.156269\PG=C01 [X(C8H8O1)]\\@ The archive entry for this job was punched. ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 40 minutes 7.8 seconds. Elapsed time: 0 days 0 hours 40 minutes 15.8 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 14 09:30:55 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/198685/Gau-1484893.chk" ----------------------- C8H8O acetophenone enol ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0486290741,-0.0071985062,0.0309500468 C,0,0.0684397796,0.0061578018,1.4233671451 C,0,1.2878539069,-0.0023376016,2.0905874543 C,0,2.4795924859,-0.0178281156,1.3750745876 C,0,2.4706587405,-0.0176794724,-0.0241252409 C,0,1.2366556263,-0.0233058634,-0.6854601376 H,0,1.2057861982,-0.0616398392,-1.7668303721 C,0,3.7437664276,-0.0075682702,-0.7752536524 C,0,3.8966548787,0.399480292,-2.0396450447 H,0,4.8624605726,0.3653869604,-2.5298604899 H,0,3.0674557468,0.7914125387,-2.607334949 O,0,4.7946776969,-0.4530269193,-0.0121296479 H,0,5.6123694683,-0.349545748,-0.5125579301 H,0,3.4262089861,-0.0256007704,1.8975199429 H,0,1.3141572348,0.0023030236,3.1739087314 H,0,-0.8601133381,0.0149093815,1.9816420321 H,0,-0.8967017716,-0.0164872579,-0.4986224877 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3926 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3874 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0836 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.39 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3901 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.0837 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3992 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.0812 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4001 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4782 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0825 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3371 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.373 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0836 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0786 calculate D2E/DX2 analytically ! ! R17 R(12,13) 0.9642 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2795 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.0753 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 119.6415 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4951 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 120.203 calculate D2E/DX2 analytically ! ! A6 A(3,2,16) 120.3001 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3355 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.0741 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 119.5903 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6124 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.1274 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 119.2597 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.5536 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.1739 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 121.2723 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.7152 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.4605 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.8117 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 125.5264 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 111.9971 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 122.4684 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 121.3409 calculate D2E/DX2 analytically ! ! A23 A(8,9,11) 121.3599 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 117.2905 calculate D2E/DX2 analytically ! ! A25 A(8,12,13) 109.0141 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2637 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) -179.7662 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 179.0375 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,16) -0.465 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.4151 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 178.2929 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -179.7194 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,7) -1.0114 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.2946 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -179.6569 calculate D2E/DX2 analytically ! ! D11 D(16,2,3,4) 179.7965 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,15) -0.1549 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.3528 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -179.9264 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) -179.6955 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,14) 0.0253 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -1.0109 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 178.8047 calculate D2E/DX2 analytically ! ! D19 D(14,4,5,6) 179.2658 calculate D2E/DX2 analytically ! ! D20 D(14,4,5,8) -0.9185 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 1.0428 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -177.6607 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -178.7707 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 2.5258 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) -158.1134 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 20.8721 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 21.6972 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,12) -159.3174 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) -179.1802 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,11) 1.9206 calculate D2E/DX2 analytically ! ! D31 D(12,8,9,10) 1.9348 calculate D2E/DX2 analytically ! ! D32 D(12,8,9,11) -176.9644 calculate D2E/DX2 analytically ! ! D33 D(5,8,12,13) -174.6355 calculate D2E/DX2 analytically ! ! D34 D(9,8,12,13) 4.3858 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 0.048629 -0.007199 0.030950 2 6 0 0.068440 0.006158 1.423367 3 6 0 1.287854 -0.002338 2.090587 4 6 0 2.479592 -0.017828 1.375075 5 6 0 2.470659 -0.017679 -0.024125 6 6 0 1.236656 -0.023306 -0.685460 7 1 0 1.205786 -0.061640 -1.766830 8 6 0 3.743766 -0.007568 -0.775254 9 6 0 3.896655 0.399480 -2.039645 10 1 0 4.862461 0.365387 -2.529860 11 1 0 3.067456 0.791413 -2.607335 12 8 0 4.794678 -0.453027 -0.012130 13 1 0 5.612369 -0.349546 -0.512558 14 1 0 3.426209 -0.025601 1.897520 15 1 0 1.314157 0.002303 3.173909 16 1 0 -0.860113 0.014909 1.981642 17 1 0 -0.896702 -0.016487 -0.498622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392622 0.000000 3 C 2.403707 1.390045 0.000000 4 C 2.777835 2.411756 1.390122 0.000000 5 C 2.422678 2.804721 2.423071 1.399228 0.000000 6 C 1.387411 2.410964 2.776599 2.406393 1.400057 7 H 2.138689 3.387553 3.858746 3.390585 2.153800 8 C 3.782064 4.282773 3.774199 2.494424 1.478208 9 C 4.388628 5.177102 4.901645 3.720554 2.503958 10 H 5.465304 6.224122 5.853339 4.590581 3.485135 11 H 4.087987 5.085006 5.086010 4.106098 2.771961 12 O 4.767137 4.960728 4.113679 2.733743 2.364474 13 H 5.600697 5.882983 5.059482 3.672531 3.196725 14 H 3.859076 3.391230 2.147179 1.081246 2.146127 15 H 3.388191 2.148540 1.083650 2.143467 3.400782 16 H 2.152092 1.083494 2.150797 3.394500 3.888214 17 H 1.083598 2.150827 3.387697 3.861361 3.400627 6 7 8 9 10 6 C 0.000000 7 H 1.082490 0.000000 8 C 2.508768 2.725343 0.000000 9 C 3.014658 2.743690 1.337067 0.000000 10 H 4.086485 3.759765 2.114052 1.083630 0.000000 11 H 2.776544 2.213585 2.110045 1.078635 1.846495 12 O 3.646581 4.014013 1.373028 2.375717 2.648276 13 H 4.391264 4.590650 1.917716 2.415929 2.267819 14 H 3.386139 4.284745 2.691633 3.987892 4.670909 15 H 3.860232 4.942341 4.636699 5.831654 6.727204 16 H 3.392836 4.280753 5.366255 6.240632 7.295501 17 H 2.141534 2.455778 4.648715 5.052133 6.118799 11 12 13 14 15 11 H 0.000000 12 O 3.356638 0.000000 13 H 3.488046 0.964239 0.000000 14 H 4.592378 2.387920 3.269971 0.000000 15 H 6.092580 4.740484 5.673488 2.467936 0.000000 16 H 6.089948 6.014212 6.945998 4.287339 2.479740 17 H 4.562227 5.728791 6.517602 4.942584 4.286693 16 17 16 H 0.000000 17 H 2.480733 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] 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 -1.915080 1.187232 -0.137029 2 6 0 -2.590145 -0.020828 0.018770 3 6 0 -1.863789 -1.198559 0.151375 4 6 0 -0.474018 -1.171942 0.135008 5 6 0 0.213833 0.038189 -0.007415 6 6 0 -0.528083 1.216382 -0.154323 7 1 0 -0.017206 2.158921 -0.304015 8 6 0 1.691867 0.058361 0.002918 9 6 0 2.452411 1.120467 0.287966 10 1 0 3.534174 1.062246 0.262413 11 1 0 2.014495 2.065093 0.569683 12 8 0 2.225088 -1.170402 -0.298784 13 1 0 3.183180 -1.130500 -0.197665 14 1 0 0.087613 -2.090209 0.237234 15 1 0 -2.379540 -2.144501 0.267533 16 1 0 -3.673377 -0.042628 0.028307 17 1 0 -2.472023 2.108993 -0.256843 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7594218 1.2175497 0.9337898 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 309 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted basis functions of A symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0202968712 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= 291 RedAO= T EigKep= 2.59D-06 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198685/Gau-1484893.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -384.989996338 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 291 NBasis= 291 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 291 NOA= 32 NOB= 32 NVA= 259 NVB= 259 **** Warning!!: The largest alpha MO coefficient is 0.17050720D+03 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. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.53D-14 1.85D-09 XBig12= 1.78D+02 9.19D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.53D-14 1.85D-09 XBig12= 3.27D+01 1.19D+00. 51 vectors produced by pass 2 Test12= 1.53D-14 1.85D-09 XBig12= 5.30D-01 9.56D-02. 51 vectors produced by pass 3 Test12= 1.53D-14 1.85D-09 XBig12= 2.25D-03 4.96D-03. 51 vectors produced by pass 4 Test12= 1.53D-14 1.85D-09 XBig12= 6.21D-06 2.18D-04. 43 vectors produced by pass 5 Test12= 1.53D-14 1.85D-09 XBig12= 1.04D-08 1.18D-05. 14 vectors produced by pass 6 Test12= 1.53D-14 1.85D-09 XBig12= 1.26D-11 4.57D-07. 3 vectors produced by pass 7 Test12= 1.53D-14 1.85D-09 XBig12= 1.76D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 315 with 54 vectors. Isotropic polarizability for W= 0.000000 101.73 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15963 -10.24331 -10.19002 -10.17943 -10.17823 Alpha occ. eigenvalues -- -10.17769 -10.17690 -10.17586 -10.15930 -1.06957 Alpha occ. eigenvalues -- -0.86711 -0.78985 -0.75443 -0.73245 -0.64797 Alpha occ. eigenvalues -- -0.61153 -0.58507 -0.53104 -0.50599 -0.47512 Alpha occ. eigenvalues -- -0.45841 -0.44957 -0.42942 -0.41174 -0.40272 Alpha occ. eigenvalues -- -0.38052 -0.36956 -0.35734 -0.34813 -0.27807 Alpha occ. eigenvalues -- -0.26128 -0.22851 Alpha virt. eigenvalues -- -0.04331 -0.01717 -0.00530 0.00904 0.02174 Alpha virt. eigenvalues -- 0.03347 0.03554 0.03940 0.05444 0.05613 Alpha virt. eigenvalues -- 0.06260 0.06712 0.08228 0.08557 0.09512 Alpha virt. eigenvalues -- 0.10252 0.10325 0.11635 0.12453 0.13654 Alpha virt. eigenvalues -- 0.14472 0.14668 0.15117 0.15576 0.16116 Alpha virt. eigenvalues -- 0.16524 0.16989 0.17552 0.17978 0.19240 Alpha virt. eigenvalues -- 0.19610 0.19962 0.20323 0.20895 0.21333 Alpha virt. eigenvalues -- 0.22310 0.22877 0.23150 0.23612 0.24150 Alpha virt. eigenvalues -- 0.25526 0.25822 0.26350 0.26713 0.28186 Alpha virt. eigenvalues -- 0.29132 0.30568 0.31124 0.31980 0.32974 Alpha virt. eigenvalues -- 0.33531 0.34742 0.36408 0.38046 0.39658 Alpha virt. eigenvalues -- 0.43682 0.48382 0.48457 0.49619 0.50347 Alpha virt. eigenvalues -- 0.51570 0.52080 0.52385 0.53623 0.53980 Alpha virt. eigenvalues -- 0.54506 0.55265 0.56390 0.57002 0.58434 Alpha virt. eigenvalues -- 0.58950 0.59987 0.62502 0.62884 0.63972 Alpha virt. eigenvalues -- 0.64277 0.65310 0.66496 0.66816 0.67494 Alpha virt. eigenvalues -- 0.69359 0.70065 0.71183 0.71583 0.72035 Alpha virt. eigenvalues -- 0.75046 0.76666 0.77760 0.78061 0.79044 Alpha virt. eigenvalues -- 0.79299 0.80673 0.81227 0.81671 0.83068 Alpha virt. eigenvalues -- 0.84709 0.85694 0.86661 0.88229 0.88817 Alpha virt. eigenvalues -- 0.90821 0.92552 0.95696 1.01116 1.03861 Alpha virt. eigenvalues -- 1.04363 1.05554 1.07275 1.10017 1.12101 Alpha virt. eigenvalues -- 1.13332 1.15294 1.17084 1.18269 1.18912 Alpha virt. eigenvalues -- 1.21488 1.23540 1.25982 1.28324 1.30296 Alpha virt. eigenvalues -- 1.31469 1.32467 1.33234 1.34787 1.35002 Alpha virt. eigenvalues -- 1.37244 1.40561 1.41412 1.45351 1.49015 Alpha virt. eigenvalues -- 1.49831 1.51512 1.52737 1.56272 1.57480 Alpha virt. eigenvalues -- 1.60561 1.63740 1.64791 1.67571 1.69858 Alpha virt. eigenvalues -- 1.73141 1.74560 1.76520 1.78395 1.79504 Alpha virt. eigenvalues -- 1.82800 1.89194 1.91723 1.94499 2.00306 Alpha virt. eigenvalues -- 2.05838 2.07685 2.11395 2.14283 2.21297 Alpha virt. eigenvalues -- 2.22058 2.23326 2.29670 2.33853 2.34610 Alpha virt. eigenvalues -- 2.38723 2.45881 2.50518 2.54975 2.59165 Alpha virt. eigenvalues -- 2.63887 2.64928 2.66615 2.67536 2.73647 Alpha virt. eigenvalues -- 2.74345 2.75650 2.77038 2.80069 2.81815 Alpha virt. eigenvalues -- 2.83885 2.84221 2.85636 2.87062 2.91489 Alpha virt. eigenvalues -- 2.93541 2.96365 2.97718 3.00379 3.06793 Alpha virt. eigenvalues -- 3.08898 3.09554 3.11404 3.13701 3.16421 Alpha virt. eigenvalues -- 3.18574 3.21766 3.22632 3.27562 3.28554 Alpha virt. eigenvalues -- 3.28998 3.30238 3.30454 3.33524 3.33903 Alpha virt. eigenvalues -- 3.37659 3.39836 3.44001 3.44691 3.47301 Alpha virt. eigenvalues -- 3.50014 3.50510 3.53396 3.57006 3.57593 Alpha virt. eigenvalues -- 3.58218 3.59770 3.61285 3.61550 3.64147 Alpha virt. eigenvalues -- 3.64849 3.68367 3.69216 3.71412 3.75236 Alpha virt. eigenvalues -- 3.75691 3.76949 3.79046 3.82616 3.87687 Alpha virt. eigenvalues -- 3.90531 3.92236 3.93761 3.94451 3.97409 Alpha virt. eigenvalues -- 4.01004 4.08697 4.10625 4.14748 4.22056 Alpha virt. eigenvalues -- 4.49121 4.54271 4.63032 4.75266 4.82731 Alpha virt. eigenvalues -- 5.01665 5.06491 5.30037 5.56324 5.93154 Alpha virt. eigenvalues -- 6.85485 6.95475 7.01761 7.28035 7.32669 Alpha virt. eigenvalues -- 23.66771 23.87097 24.00489 24.03974 24.06795 Alpha virt. eigenvalues -- 24.12780 24.15331 24.22670 49.97900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.526724 0.296945 0.261674 -0.436573 0.067443 0.044493 2 C 0.296945 5.208144 0.249862 0.326715 -0.440952 0.010065 3 C 0.261674 0.249862 6.530096 -1.603057 1.027523 0.144900 4 C -0.436573 0.326715 -1.603057 9.067199 -1.447521 -1.289369 5 C 0.067443 -0.440952 1.027523 -1.447521 7.409143 0.508375 6 C 0.044493 0.010065 0.144900 -1.289369 0.508375 7.024758 7 H -0.040804 0.019874 -0.004786 -0.002081 -0.094301 0.425424 8 C -0.017331 0.072708 -0.686498 0.831514 -1.155843 -0.013056 9 C 0.084237 0.003937 -0.076183 0.111183 -0.589225 -0.069074 10 H 0.000119 -0.000216 0.003147 0.004850 0.010359 -0.003104 11 H 0.004397 -0.000597 0.000061 -0.005688 0.027611 0.007760 12 O 0.001931 -0.006097 0.001896 0.013380 -0.047217 -0.044831 13 H 0.000761 0.000640 -0.011629 0.027624 -0.044260 -0.005036 14 H -0.007750 0.032011 -0.030102 0.411779 -0.050064 0.017691 15 H 0.024945 -0.071335 0.427325 -0.060428 0.021793 -0.010908 16 H -0.072860 0.433248 -0.079882 0.036869 -0.004357 0.021670 17 H 0.413069 -0.065782 0.020168 -0.003387 0.026425 -0.053512 7 8 9 10 11 12 1 C -0.040804 -0.017331 0.084237 0.000119 0.004397 0.001931 2 C 0.019874 0.072708 0.003937 -0.000216 -0.000597 -0.006097 3 C -0.004786 -0.686498 -0.076183 0.003147 0.000061 0.001896 4 C -0.002081 0.831514 0.111183 0.004850 -0.005688 0.013380 5 C -0.094301 -1.155843 -0.589225 0.010359 0.027611 -0.047217 6 C 0.425424 -0.013056 -0.069074 -0.003104 0.007760 -0.044831 7 H 0.588576 0.030286 -0.003737 -0.000160 0.002749 0.000005 8 C 0.030286 6.238311 0.294849 -0.068925 -0.026389 0.189831 9 C -0.003737 0.294849 5.956313 0.427080 0.351724 -0.054621 10 H -0.000160 -0.068925 0.427080 0.590340 -0.036168 -0.012329 11 H 0.002749 -0.026389 0.351724 -0.036168 0.574090 0.009774 12 O 0.000005 0.189831 -0.054621 -0.012329 0.009774 8.159607 13 H -0.000070 0.092118 -0.058544 0.008273 0.000035 0.223799 14 H -0.000426 -0.034930 0.002069 -0.000014 0.000017 0.001007 15 H 0.000110 0.004176 0.000248 -0.000001 0.000001 0.000083 16 H -0.000416 0.001402 0.000017 0.000000 -0.000001 0.000007 17 H -0.006622 -0.001480 0.000725 -0.000001 0.000017 0.000041 13 14 15 16 17 1 C 0.000761 -0.007750 0.024945 -0.072860 0.413069 2 C 0.000640 0.032011 -0.071335 0.433248 -0.065782 3 C -0.011629 -0.030102 0.427325 -0.079882 0.020168 4 C 0.027624 0.411779 -0.060428 0.036869 -0.003387 5 C -0.044260 -0.050064 0.021793 -0.004357 0.026425 6 C -0.005036 0.017691 -0.010908 0.021670 -0.053512 7 H -0.000070 -0.000426 0.000110 -0.000416 -0.006622 8 C 0.092118 -0.034930 0.004176 0.001402 -0.001480 9 C -0.058544 0.002069 0.000248 0.000017 0.000725 10 H 0.008273 -0.000014 -0.000001 0.000000 -0.000001 11 H 0.000035 0.000017 0.000001 -0.000001 0.000017 12 O 0.223799 0.001007 0.000083 0.000007 0.000041 13 H 0.495939 -0.001231 -0.000003 0.000000 -0.000001 14 H -0.001231 0.557501 -0.006043 -0.000391 0.000090 15 H -0.000003 -0.006043 0.591403 -0.005769 -0.000419 16 H 0.000000 -0.000391 -0.005769 0.591634 -0.005670 17 H -0.000001 0.000090 -0.000419 -0.005670 0.592449 Mulliken charges: 1 1 C -0.151423 2 C -0.069170 3 C -0.174514 4 C 0.016989 5 C 0.775068 6 C -0.716249 7 H 0.086378 8 C 0.249255 9 C -0.380998 10 H 0.076751 11 H 0.090605 12 O -0.436266 13 H 0.271582 14 H 0.108784 15 H 0.084822 16 H 0.084497 17 H 0.083887 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067536 2 C 0.015327 3 C -0.089692 4 C 0.125773 5 C 0.775068 6 C -0.629870 8 C 0.249255 9 C -0.213641 12 O -0.164684 APT charges: 1 1 C -0.027600 2 C -0.046806 3 C -0.024272 4 C -0.054555 5 C 0.007958 6 C -0.054740 7 H 0.042846 8 C 0.661130 9 C -0.375435 10 H 0.034607 11 H 0.061003 12 O -0.634000 13 H 0.253795 14 H 0.066759 15 H 0.027326 16 H 0.032666 17 H 0.029319 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001719 2 C -0.014140 3 C 0.003054 4 C 0.012204 5 C 0.007958 6 C -0.011894 8 C 0.661130 9 C -0.279825 12 O -0.380205 Electronic spatial extent (au): = 1223.4140 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5687 Y= 0.3249 Z= 0.2468 Tot= 0.6999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3245 YY= -50.1110 ZZ= -58.7051 XY= -0.8890 XZ= 0.3484 YZ= -0.9135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0557 YY= 0.2692 ZZ= -8.3249 XY= -0.8890 XZ= 0.3484 YZ= -0.9135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.9115 YYY= -2.2766 ZZZ= -2.3336 XYY= -1.6250 XXY= -10.0339 XXZ= -0.6174 XZZ= 3.9309 YZZ= -2.5904 YYZ= 1.5644 XYZ= 1.6947 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -958.9147 YYYY= -402.4393 ZZZZ= -82.8587 XXXY= -51.6059 XXXZ= -7.2532 YYYX= -10.1889 YYYZ= -2.2125 ZZZX= -5.3343 ZZZY= 1.0417 XXYY= -248.6981 XXZZ= -232.8434 YYZZ= -92.0797 XXYZ= -0.5524 YYXZ= 3.1499 ZZXY= -6.5819 N-N= 4.030202968712D+02 E-N=-1.702209490337D+03 KE= 3.833902603782D+02 Exact polarizability: 138.789 10.057 106.350 2.581 -0.565 60.058 Approx polarizability: 205.872 18.663 182.279 4.410 -0.925 93.119 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 --- -2.6365 -0.0012 0.0005 0.0011 2.7280 3.2332 Low frequencies --- 49.8091 153.4206 229.2197 Diagonal vibrational polarizability: 5.1635980 7.9196258 29.2871810 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 -- 49.8009 153.4204 229.2197 Red. masses -- 4.1834 3.8611 3.8747 Frc consts -- 0.0061 0.0535 0.1199 IR Inten -- 0.3765 3.3416 1.6919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.15 -0.01 -0.02 -0.06 0.11 0.05 0.01 2 6 -0.01 -0.01 -0.01 -0.00 -0.05 -0.23 -0.01 0.11 -0.04 3 6 0.00 -0.02 -0.16 0.01 -0.02 -0.03 -0.13 0.04 -0.02 4 6 0.00 -0.01 -0.15 0.01 0.03 0.21 -0.11 -0.11 0.06 5 6 -0.00 0.01 0.00 0.00 0.04 0.24 -0.00 -0.17 0.08 6 6 -0.01 0.02 0.15 -0.01 0.02 0.19 0.10 -0.11 0.06 7 1 -0.03 0.05 0.28 -0.01 0.04 0.27 0.19 -0.17 0.05 8 6 0.00 0.01 -0.01 0.00 0.01 0.04 -0.00 -0.05 0.01 9 6 0.03 0.06 -0.28 0.10 -0.01 -0.12 -0.19 0.11 -0.08 10 1 0.03 0.02 -0.28 0.09 -0.04 -0.37 -0.18 0.34 -0.18 11 1 0.07 0.15 -0.52 0.19 0.01 -0.03 -0.35 0.02 -0.02 12 8 -0.01 -0.07 0.27 -0.09 0.01 -0.11 0.21 0.06 -0.04 13 1 -0.00 -0.04 0.23 -0.07 -0.02 -0.33 0.21 0.25 -0.12 14 1 0.00 -0.02 -0.26 0.02 0.04 0.29 -0.21 -0.18 0.07 15 1 0.01 -0.04 -0.29 0.02 -0.03 -0.11 -0.24 0.10 -0.06 16 1 -0.01 -0.02 -0.02 -0.00 -0.09 -0.49 -0.02 0.21 -0.11 17 1 -0.01 0.03 0.27 -0.02 -0.04 -0.16 0.22 0.11 -0.01 4 5 6 A A A Frequencies -- 378.2281 394.4355 410.9442 Red. masses -- 4.5614 1.4334 2.6512 Frc consts -- 0.3845 0.1314 0.2638 IR Inten -- 5.5351 73.5503 3.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.04 -0.03 -0.01 0.01 0.07 -0.01 0.00 -0.08 2 6 -0.21 -0.01 -0.01 0.00 -0.01 -0.07 0.01 -0.02 -0.10 3 6 -0.15 0.04 0.04 0.01 0.00 0.00 0.03 0.03 0.19 4 6 -0.12 0.04 -0.03 0.01 0.03 0.08 0.03 0.02 -0.08 5 6 -0.00 0.00 -0.02 0.00 0.01 -0.06 0.00 0.02 -0.11 6 6 -0.12 -0.03 0.03 -0.01 0.02 0.02 -0.01 0.06 0.19 7 1 -0.18 0.02 0.11 -0.02 0.03 0.04 -0.04 0.12 0.48 8 6 0.11 0.01 -0.01 -0.00 -0.02 -0.08 -0.00 -0.04 -0.10 9 6 0.26 -0.09 -0.00 -0.04 -0.01 -0.00 -0.09 -0.02 0.03 10 1 0.25 -0.34 -0.03 -0.04 0.05 -0.00 -0.08 0.02 0.34 11 1 0.49 0.02 -0.01 -0.10 -0.06 0.08 -0.20 -0.02 -0.15 12 8 0.27 0.06 -0.00 0.04 -0.02 -0.05 0.04 -0.06 0.04 13 1 0.25 0.20 0.16 -0.05 -0.24 0.88 0.07 0.10 -0.33 14 1 -0.17 0.00 -0.04 0.03 0.05 0.19 0.04 0.03 -0.15 15 1 -0.09 0.02 0.10 0.02 -0.00 0.01 0.05 0.06 0.44 16 1 -0.21 -0.01 -0.01 0.00 -0.04 -0.17 0.01 -0.05 -0.21 17 1 -0.11 -0.02 -0.05 -0.02 0.02 0.16 -0.03 -0.02 -0.15 7 8 9 A A A Frequencies -- 421.1501 494.4955 572.8362 Red. masses -- 1.9968 3.5011 3.2458 Frc consts -- 0.2087 0.5044 0.6275 IR Inten -- 21.2592 3.1675 22.3604 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.15 0.09 0.00 0.08 -0.01 -0.09 0.02 2 6 0.02 0.01 0.06 0.04 0.01 -0.11 -0.16 0.00 -0.02 3 6 -0.01 -0.00 0.08 -0.05 -0.04 0.07 -0.06 0.07 0.00 4 6 -0.01 -0.06 -0.14 -0.04 -0.14 0.03 -0.03 0.05 -0.02 5 6 -0.00 -0.03 0.08 -0.03 -0.12 -0.17 0.15 -0.02 -0.03 6 6 0.03 -0.02 0.08 0.06 -0.10 0.00 0.02 -0.12 0.01 7 1 0.06 -0.03 0.16 0.16 -0.13 0.18 -0.09 -0.06 0.04 8 6 -0.01 0.03 0.06 -0.06 0.16 -0.08 0.21 0.05 -0.01 9 6 0.03 0.03 -0.03 0.12 0.03 0.03 0.07 0.19 0.05 10 1 0.02 0.03 -0.27 0.11 -0.37 0.20 0.09 0.54 0.25 11 1 0.09 0.02 0.11 0.43 0.20 -0.04 -0.30 0.06 -0.07 12 8 -0.05 0.05 -0.05 -0.13 0.15 0.05 -0.11 -0.09 -0.03 13 1 -0.12 -0.21 0.67 -0.13 0.08 -0.00 -0.09 -0.49 -0.09 14 1 -0.02 -0.08 -0.34 -0.08 -0.14 0.19 -0.16 -0.03 0.02 15 1 -0.03 0.02 0.15 -0.14 0.03 0.23 0.02 0.03 0.05 16 1 0.02 0.04 0.13 0.04 0.08 -0.19 -0.16 0.03 -0.02 17 1 0.04 -0.04 -0.33 0.14 0.06 0.27 0.12 -0.01 0.06 10 11 12 A A A Frequencies -- 629.4662 637.5893 697.1021 Red. masses -- 2.5956 4.8662 1.4508 Frc consts -- 0.6059 1.1655 0.4154 IR Inten -- 1.7823 0.4008 26.2830 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.08 0.22 -0.19 -0.03 0.00 0.00 0.08 2 6 0.00 -0.06 -0.11 0.00 -0.10 0.08 -0.01 -0.01 -0.03 3 6 -0.05 -0.05 0.09 -0.21 -0.20 -0.02 -0.00 0.01 0.08 4 6 -0.06 0.07 -0.09 -0.19 0.16 0.04 -0.00 -0.00 -0.04 5 6 -0.00 0.04 -0.10 -0.00 0.11 0.03 0.01 0.01 0.05 6 6 0.05 0.07 -0.09 0.19 0.17 0.03 0.00 -0.00 -0.02 7 1 0.00 0.13 0.11 0.07 0.21 -0.09 0.01 -0.06 -0.35 8 6 0.00 -0.06 0.24 -0.01 0.03 -0.13 0.00 0.03 -0.12 9 6 -0.00 0.01 -0.02 -0.01 -0.00 0.00 0.01 -0.00 0.01 10 1 -0.01 0.18 -0.64 -0.01 -0.11 0.41 0.01 0.09 -0.32 11 1 0.00 -0.04 0.17 -0.01 0.04 -0.13 0.00 -0.19 0.63 12 8 0.00 -0.00 -0.02 0.01 0.02 0.01 -0.01 -0.01 0.06 13 1 0.01 0.01 -0.12 -0.00 0.04 0.07 0.01 0.05 -0.10 14 1 -0.01 0.12 0.11 -0.09 0.21 -0.09 -0.01 -0.03 -0.31 15 1 0.01 -0.04 0.40 -0.10 -0.29 -0.21 -0.00 -0.02 -0.12 16 1 -0.00 0.04 -0.04 -0.00 0.24 -0.01 -0.01 -0.04 -0.38 17 1 -0.01 -0.04 0.38 0.11 -0.28 -0.20 0.00 -0.03 -0.17 13 14 15 A A A Frequencies -- 712.3466 763.0771 785.0833 Red. masses -- 1.5041 4.5211 1.8154 Frc consts -- 0.4497 1.5511 0.6593 IR Inten -- 15.7774 0.1573 65.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.10 0.09 -0.20 0.03 0.01 -0.01 0.00 2 6 -0.01 0.01 0.05 -0.20 -0.01 0.01 -0.00 -0.02 -0.12 3 6 -0.00 -0.01 -0.10 0.10 0.22 -0.03 -0.00 0.00 0.00 4 6 -0.00 0.01 0.05 0.08 0.19 -0.02 -0.00 -0.00 -0.07 5 6 0.01 -0.01 -0.07 0.13 0.00 -0.01 0.00 0.02 0.20 6 6 0.00 0.00 0.06 0.08 -0.18 0.03 0.00 -0.01 -0.08 7 1 0.01 0.04 0.33 -0.05 -0.12 -0.01 0.01 0.00 0.01 8 6 0.00 0.02 -0.08 -0.14 -0.04 0.02 -0.01 0.01 -0.07 9 6 0.00 0.00 0.01 -0.13 -0.13 -0.03 -0.01 -0.00 -0.05 10 1 0.00 0.12 -0.39 -0.15 -0.43 -0.14 -0.00 -0.10 0.38 11 1 0.01 -0.16 0.57 0.12 -0.02 -0.03 -0.03 -0.08 0.17 12 8 -0.01 -0.01 0.05 -0.04 0.12 0.02 0.01 -0.00 0.01 13 1 0.01 0.04 -0.10 -0.05 0.30 0.09 0.00 0.03 0.05 14 1 -0.01 0.04 0.35 -0.05 0.13 0.01 -0.00 0.00 -0.01 15 1 0.00 0.02 0.13 0.37 0.07 -0.03 0.01 0.05 0.48 16 1 -0.00 0.05 0.41 -0.19 -0.03 -0.02 -0.00 0.06 0.49 17 1 0.01 0.01 0.11 0.35 -0.06 -0.03 0.01 0.06 0.50 16 17 18 A A A Frequencies -- 817.1102 854.3337 937.9809 Red. masses -- 1.5844 1.2507 1.4570 Frc consts -- 0.6233 0.5378 0.7553 IR Inten -- 39.6033 0.1654 3.4471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 -0.07 -0.00 0.00 -0.01 2 6 -0.00 0.00 0.03 0.00 0.00 0.01 -0.01 -0.01 -0.10 3 6 0.00 0.00 -0.00 0.00 0.01 0.07 0.00 0.00 0.01 4 6 0.00 0.00 0.01 0.00 0.01 0.07 0.00 0.01 0.10 5 6 0.00 -0.01 -0.06 -0.00 0.00 0.00 0.00 -0.01 -0.08 6 6 -0.00 0.01 0.02 0.00 -0.01 -0.08 0.00 0.02 0.10 7 1 0.01 0.00 0.01 0.00 0.08 0.51 0.00 -0.09 -0.54 8 6 0.00 -0.03 0.11 0.00 -0.00 -0.00 0.00 -0.01 0.04 9 6 0.00 0.05 -0.17 -0.00 0.00 -0.01 0.00 0.01 -0.00 10 1 0.01 -0.20 0.65 -0.00 0.00 -0.01 -0.00 -0.02 -0.03 11 1 0.02 -0.18 0.64 0.00 -0.02 0.06 0.02 0.01 0.02 12 8 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 14 1 0.00 0.01 0.07 0.00 -0.05 -0.46 0.00 -0.06 -0.53 15 1 0.01 -0.01 -0.09 -0.00 -0.06 -0.51 0.00 -0.01 -0.08 16 1 -0.00 -0.03 -0.13 0.00 -0.00 -0.05 -0.00 0.06 0.59 17 1 -0.01 -0.02 -0.13 0.01 0.06 0.47 -0.00 0.01 0.06 19 20 21 A A A Frequencies -- 972.2447 982.4748 998.4742 Red. masses -- 2.0393 1.3725 1.2989 Frc consts -- 1.1358 0.7806 0.7630 IR Inten -- 30.2368 0.4006 0.1819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.00 -0.01 -0.10 -0.00 -0.01 -0.07 2 6 0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 0.01 0.09 3 6 -0.01 -0.02 0.01 0.00 0.01 0.07 0.00 -0.01 -0.10 4 6 -0.00 -0.02 0.00 0.00 -0.01 -0.09 0.00 0.00 0.06 5 6 0.02 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 6 6 -0.00 0.00 0.01 0.00 0.02 0.09 0.00 0.01 0.03 7 1 -0.03 0.01 -0.03 0.01 -0.07 -0.48 0.01 -0.03 -0.21 8 6 0.06 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 9 6 0.08 -0.16 -0.05 -0.00 0.01 0.00 -0.00 0.00 -0.00 10 1 0.11 0.49 0.13 -0.00 -0.02 0.00 -0.00 -0.01 -0.01 11 1 -0.62 -0.46 -0.13 0.01 0.02 -0.02 0.01 0.01 -0.00 12 8 -0.06 0.17 0.04 0.00 -0.01 -0.00 -0.00 0.00 -0.00 13 1 -0.07 0.16 0.05 0.00 0.00 0.00 0.00 -0.01 -0.00 14 1 -0.02 -0.03 0.01 -0.00 0.05 0.47 0.01 -0.05 -0.39 15 1 -0.04 -0.01 -0.02 0.00 -0.05 -0.38 0.01 0.06 0.58 16 1 0.01 0.00 -0.00 -0.01 -0.02 -0.14 -0.01 -0.06 -0.52 17 1 -0.03 0.02 0.03 -0.00 0.08 0.58 0.00 0.06 0.41 22 23 24 A A A Frequencies -- 1019.8137 1049.2073 1100.8839 Red. masses -- 6.1682 2.4130 1.7784 Frc consts -- 3.7796 1.5651 1.2699 IR Inten -- 0.0812 9.1420 37.4237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.04 0.21 -0.02 0.08 -0.06 0.01 2 6 0.39 0.01 0.00 -0.13 -0.01 0.00 -0.03 0.09 -0.01 3 6 -0.01 -0.03 0.00 -0.03 -0.20 0.03 -0.03 -0.05 0.01 4 6 -0.21 0.34 -0.04 0.04 0.08 -0.01 0.10 -0.03 0.00 5 6 -0.02 0.00 -0.01 0.05 -0.00 0.00 -0.08 0.06 -0.01 6 6 -0.18 -0.34 0.06 0.05 -0.07 0.01 -0.09 -0.06 0.01 7 1 -0.11 -0.41 -0.02 0.36 -0.23 0.05 -0.30 0.03 -0.03 8 6 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.06 0.04 0.02 9 6 0.02 0.00 -0.00 -0.03 -0.00 -0.00 0.05 -0.00 -0.00 10 1 0.02 0.02 0.02 -0.04 -0.10 -0.02 0.07 0.20 0.05 11 1 -0.01 -0.01 0.02 0.05 0.03 -0.01 -0.10 -0.07 0.00 12 8 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.02 -0.06 -0.02 13 1 0.01 0.01 -0.00 -0.01 -0.04 -0.01 0.00 0.20 0.05 14 1 -0.17 0.38 -0.06 0.31 0.24 -0.02 0.50 0.21 -0.03 15 1 -0.00 -0.01 0.03 0.30 -0.40 0.04 -0.13 0.00 -0.00 16 1 0.41 -0.00 -0.04 -0.14 -0.03 0.01 -0.04 0.54 -0.07 17 1 -0.03 0.01 0.06 0.27 0.41 -0.06 0.35 0.09 -0.01 25 26 27 A A A Frequencies -- 1120.3233 1184.4860 1205.0832 Red. masses -- 2.0724 1.1319 1.1932 Frc consts -- 1.5325 0.9357 1.0209 IR Inten -- 28.1308 0.0795 29.9444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.00 -0.05 -0.02 0.00 -0.02 -0.04 0.01 2 6 0.05 0.05 -0.01 -0.00 0.07 -0.01 -0.01 0.00 -0.00 3 6 -0.09 -0.07 0.01 0.05 -0.03 0.00 -0.03 0.04 -0.00 4 6 0.06 -0.03 -0.00 -0.01 -0.01 0.00 0.04 0.03 -0.01 5 6 0.19 0.02 0.01 0.00 0.00 -0.00 -0.07 -0.01 0.00 6 6 -0.07 -0.00 -0.00 0.01 -0.01 0.00 0.04 -0.02 0.00 7 1 -0.47 0.22 -0.03 0.16 -0.08 0.02 0.45 -0.23 0.04 8 6 0.09 -0.05 -0.01 0.00 -0.00 0.00 0.03 -0.01 -0.01 9 6 -0.12 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 10 1 -0.14 -0.45 -0.14 -0.00 0.00 0.00 -0.01 -0.03 -0.01 11 1 0.13 0.07 0.04 0.00 0.00 -0.01 -0.00 -0.00 -0.01 12 8 -0.02 0.08 0.02 0.00 -0.00 -0.00 0.01 0.03 0.01 13 1 0.00 -0.32 -0.09 -0.00 0.01 0.01 0.03 -0.31 -0.09 14 1 0.09 -0.02 0.02 -0.17 -0.11 0.01 0.47 0.29 -0.03 15 1 -0.35 0.07 -0.00 0.44 -0.24 0.02 -0.32 0.20 -0.02 16 1 0.04 0.33 -0.04 -0.02 0.65 -0.08 -0.01 0.03 -0.00 17 1 -0.08 -0.03 0.01 -0.41 -0.24 0.03 -0.35 -0.23 0.03 28 29 30 A A A Frequencies -- 1220.5943 1319.6604 1358.5300 Red. masses -- 1.5835 4.0473 1.6487 Frc consts -- 1.3900 4.1528 1.7928 IR Inten -- 90.9976 0.4288 2.0068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.00 -0.15 -0.11 0.02 -0.04 -0.02 0.00 2 6 0.01 -0.00 -0.00 -0.01 0.15 -0.02 -0.00 0.11 -0.01 3 6 -0.06 -0.02 0.00 0.15 -0.11 0.01 0.05 -0.00 -0.00 4 6 0.04 0.01 0.00 -0.13 -0.12 0.01 -0.12 -0.04 0.00 5 6 0.15 0.03 -0.01 0.00 0.33 -0.03 -0.02 -0.04 0.01 6 6 0.05 -0.03 0.00 0.14 -0.11 0.01 0.10 -0.03 0.00 7 1 0.16 -0.08 0.02 0.24 -0.16 0.03 -0.46 0.27 -0.04 8 6 -0.06 0.02 0.01 -0.01 0.07 0.03 0.05 -0.07 -0.02 9 6 0.01 0.01 0.00 -0.03 -0.05 -0.02 -0.00 0.03 0.01 10 1 0.02 0.11 0.04 -0.05 -0.15 -0.05 0.01 0.04 0.02 11 1 0.02 0.02 -0.01 -0.18 -0.12 -0.03 0.15 0.10 0.03 12 8 -0.03 -0.07 -0.02 0.04 -0.01 0.00 -0.03 0.01 0.00 13 1 -0.08 0.75 0.21 0.06 -0.30 -0.09 -0.04 0.23 0.07 14 1 0.02 -0.01 -0.01 -0.22 -0.17 0.03 0.51 0.34 -0.03 15 1 -0.37 0.14 -0.01 -0.38 0.17 -0.01 0.23 -0.10 0.01 16 1 0.01 -0.04 0.01 0.00 -0.22 0.03 0.01 -0.30 0.04 17 1 -0.34 -0.14 0.02 0.35 0.19 -0.04 -0.16 -0.09 0.01 31 32 33 A A A Frequencies -- 1369.1613 1455.7805 1482.5825 Red. masses -- 2.1256 1.2905 2.0784 Frc consts -- 2.3477 1.6114 2.6917 IR Inten -- 28.0488 0.7120 8.9242 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 -0.03 0.01 -0.00 -0.14 0.00 0.00 2 6 -0.00 0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.11 0.01 3 6 -0.05 0.00 0.00 0.03 -0.02 0.00 0.15 -0.01 -0.00 4 6 -0.01 0.01 0.00 0.01 0.03 -0.00 -0.08 0.06 -0.01 5 6 0.08 -0.06 0.00 0.04 -0.01 0.00 0.00 -0.15 0.01 6 6 0.06 -0.03 0.00 0.03 -0.01 0.00 0.09 0.05 -0.01 7 1 -0.33 0.19 -0.02 -0.11 0.07 -0.02 -0.10 0.17 -0.02 8 6 -0.16 0.20 0.04 -0.12 -0.04 -0.01 -0.01 0.03 -0.00 9 6 0.04 -0.06 -0.01 -0.00 -0.04 -0.01 0.03 0.03 0.01 10 1 0.01 -0.12 -0.03 0.05 0.67 0.19 0.01 -0.19 -0.04 11 1 -0.44 -0.27 -0.07 0.53 0.20 0.06 -0.23 -0.08 -0.03 12 8 0.06 -0.04 -0.00 0.02 0.03 0.01 -0.00 -0.01 -0.00 13 1 0.08 -0.46 -0.13 0.04 -0.33 -0.09 -0.01 0.05 0.01 14 1 0.13 0.09 -0.01 -0.07 -0.02 0.00 0.05 0.16 -0.02 15 1 0.14 -0.10 0.01 -0.14 0.06 -0.01 -0.36 0.28 -0.03 16 1 0.00 -0.21 0.02 -0.01 0.08 -0.01 -0.02 0.60 -0.07 17 1 -0.34 -0.15 0.02 -0.01 0.03 -0.00 0.28 0.27 -0.04 34 35 36 A A A Frequencies -- 1532.4034 1614.4264 1642.6308 Red. masses -- 2.1976 4.9443 5.3402 Frc consts -- 3.0405 7.5926 8.4896 IR Inten -- 12.4297 9.5775 1.2117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.10 0.01 -0.09 -0.20 0.03 -0.26 -0.05 0.01 2 6 0.10 -0.01 0.00 0.01 0.34 -0.04 0.14 -0.04 0.00 3 6 -0.10 0.10 -0.01 0.02 -0.18 0.02 -0.27 0.08 -0.01 4 6 -0.08 -0.09 0.01 0.13 0.17 -0.02 0.27 0.06 -0.01 5 6 0.14 -0.01 0.00 0.01 -0.24 0.03 -0.21 0.03 -0.00 6 6 -0.06 0.09 -0.01 -0.07 0.16 -0.02 0.30 -0.09 0.01 7 1 0.40 -0.14 0.02 0.30 -0.03 0.02 -0.35 0.26 -0.04 8 6 -0.04 0.03 0.01 -0.07 -0.04 -0.02 0.03 -0.01 -0.00 9 6 -0.01 -0.03 -0.01 0.06 0.06 0.02 0.00 0.01 0.00 10 1 -0.01 0.11 0.04 0.05 -0.12 -0.02 0.00 -0.03 -0.01 11 1 0.07 0.01 -0.01 -0.19 -0.03 -0.03 -0.00 0.01 0.01 12 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.03 -0.01 -0.00 -0.05 -0.01 -0.00 0.02 0.01 14 1 0.43 0.20 -0.02 -0.32 -0.09 0.01 -0.27 -0.27 0.03 15 1 0.42 -0.17 0.02 -0.18 -0.10 0.01 0.28 -0.22 0.02 16 1 0.12 0.05 -0.01 0.03 -0.51 0.06 0.15 0.06 -0.01 17 1 0.44 0.22 -0.03 0.27 -0.02 -0.00 0.22 0.25 -0.04 37 38 39 A A A Frequencies -- 1681.5850 3150.6921 3161.0767 Red. masses -- 5.2983 1.0641 1.0855 Frc consts -- 8.8273 6.2236 6.3906 IR Inten -- 122.5133 4.0348 0.4104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 -0.00 0.00 0.02 -0.04 0.01 2 6 -0.01 0.05 -0.01 -0.00 0.00 -0.00 -0.05 -0.00 0.00 3 6 0.04 -0.04 0.01 0.00 0.00 -0.00 0.02 0.04 -0.00 4 6 0.00 0.05 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 5 6 -0.08 -0.12 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.04 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 7 1 -0.01 0.05 -0.03 -0.03 -0.05 0.01 -0.09 -0.17 0.03 8 6 0.29 0.35 0.09 0.00 0.01 0.00 -0.00 -0.00 -0.00 9 6 -0.22 -0.29 -0.08 -0.06 -0.04 -0.01 0.00 0.00 0.00 10 1 -0.22 0.39 0.12 0.88 -0.05 -0.02 -0.04 0.00 0.00 11 1 0.51 -0.02 0.01 -0.20 0.41 0.12 0.01 -0.01 -0.00 12 8 -0.02 -0.06 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 13 1 -0.03 0.32 0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.07 0.02 -0.00 -0.00 0.01 -0.00 -0.05 0.08 -0.01 15 1 -0.08 0.02 -0.00 -0.00 -0.01 0.00 -0.24 -0.44 0.05 16 1 -0.01 -0.05 0.00 0.01 0.00 -0.00 0.62 0.01 -0.01 17 1 0.05 0.00 -0.00 -0.01 0.02 -0.00 -0.28 0.47 -0.06 40 41 42 A A A Frequencies -- 3170.1752 3181.7444 3190.0962 Red. masses -- 1.0889 1.0927 1.0950 Frc consts -- 6.4475 6.5176 6.5657 IR Inten -- 9.7094 20.8405 9.4232 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.01 -0.00 0.01 -0.00 0.02 -0.04 0.01 2 6 0.01 0.00 -0.00 -0.06 -0.00 0.00 0.03 0.00 -0.00 3 6 -0.03 -0.05 0.01 -0.02 -0.04 0.00 0.01 0.01 -0.00 4 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.01 0.02 -0.00 -0.02 -0.04 0.01 -0.03 -0.06 0.01 7 1 -0.15 -0.28 0.04 0.25 0.47 -0.07 0.35 0.65 -0.10 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.03 0.00 0.00 0.04 -0.00 -0.00 0.05 -0.00 -0.00 11 1 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.01 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 0.07 -0.12 0.01 0.08 -0.13 0.01 -0.06 0.10 -0.01 15 1 0.32 0.59 -0.07 0.21 0.39 -0.05 -0.07 -0.13 0.02 16 1 -0.09 -0.01 0.00 0.68 0.01 -0.01 -0.36 -0.01 0.00 17 1 -0.32 0.54 -0.07 0.06 -0.12 0.02 -0.27 0.44 -0.06 43 44 45 A A A Frequencies -- 3205.4587 3250.0440 3821.7333 Red. masses -- 1.0923 1.1113 1.0657 Frc consts -- 6.6127 6.9158 9.1704 IR Inten -- 2.9662 4.8980 43.1131 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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.04 -0.07 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.01 -0.03 0.00 0.03 0.05 -0.01 0.00 0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.07 -0.07 -0.02 0.00 -0.00 -0.00 10 1 -0.01 0.00 -0.00 -0.45 0.02 0.01 -0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 -0.36 0.78 0.23 -0.00 -0.00 -0.00 12 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.00 -0.01 13 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.99 0.03 0.10 14 1 -0.50 0.82 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.11 0.20 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.02 -0.04 0.01 -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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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: 120.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 480.058185 1482.273097 1932.706129 X 0.999888 0.014634 0.003283 Y -0.014619 0.999883 -0.004441 Z -0.003348 0.004393 0.999985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18042 0.05843 0.04481 Rotational constants (GHZ): 3.75942 1.21755 0.93379 Zero-point vibrational energy 361152.5 (Joules/Mol) 86.31752 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.65 220.74 329.80 544.19 567.50 (Kelvin) 591.26 605.94 711.47 824.18 905.66 917.35 1002.97 1024.91 1097.90 1129.56 1175.64 1229.20 1349.55 1398.84 1413.56 1436.58 1467.28 1509.58 1583.93 1611.90 1704.21 1733.85 1756.16 1898.70 1954.62 1969.92 2094.54 2133.11 2204.79 2322.80 2363.38 2419.43 4533.14 4548.08 4561.17 4577.82 4589.84 4611.94 4676.09 5498.62 Zero-point correction= 0.137556 (Hartree/Particle) Thermal correction to Energy= 0.145209 Thermal correction to Enthalpy= 0.146154 Thermal correction to Gibbs Free Energy= 0.105062 Sum of electronic and zero-point Energies= -384.852441 Sum of electronic and thermal Energies= -384.844787 Sum of electronic and thermal Enthalpies= -384.843843 Sum of electronic and thermal Free Energies= -384.884934 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.120 30.212 86.485 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 28.710 Vibrational 89.343 24.250 17.512 Vibration 1 0.595 1.978 4.825 Vibration 2 0.619 1.899 2.629 Vibration 3 0.652 1.796 1.885 Vibration 4 0.749 1.517 1.046 Vibration 5 0.761 1.482 0.983 Vibration 6 0.775 1.446 0.923 Vibration 7 0.784 1.424 0.888 Vibration 8 0.850 1.262 0.672 Vibration 9 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.473064D-48 -48.325080 -111.272609 Total V=0 0.883298D+15 14.946107 34.414684 Vib (Bot) 0.217943D-61 -61.661657 -141.981213 Vib (Bot) 1 0.415107D+01 0.618160 1.423366 Vib (Bot) 2 0.132034D+01 0.120684 0.277886 Vib (Bot) 3 0.859548D+00 -0.065730 -0.151349 Vib (Bot) 4 0.478624D+00 -0.320006 -0.736840 Vib (Bot) 5 0.453709D+00 -0.343222 -0.790299 Vib (Bot) 6 0.430221D+00 -0.366308 -0.843456 Vib (Bot) 7 0.416561D+00 -0.380322 -0.875723 Vib (Bot) 8 0.333985D+00 -0.476273 -1.096659 Vib (Bot) 9 0.267919D+00 -0.571997 -1.317071 Vib (V=0) 0.406939D+02 1.609530 3.706079 Vib (V=0) 1 0.468107D+01 0.670345 1.543527 Vib (V=0) 2 0.191184D+01 0.281451 0.648065 Vib (V=0) 3 0.149440D+01 0.174466 0.401722 Vib (V=0) 4 0.119216D+01 0.076333 0.175764 Vib (V=0) 5 0.117517D+01 0.070100 0.161411 Vib (V=0) 6 0.115961D+01 0.064313 0.148087 Vib (V=0) 7 0.115079D+01 0.060995 0.140446 Vib (V=0) 8 0.110129D+01 0.041900 0.096479 Vib (V=0) 9 0.106726D+01 0.028269 0.065092 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517056D+08 7.713538 17.761077 Rotational 0.419797D+06 5.623040 12.947527 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004575 0.000005171 -0.000012036 2 6 -0.000005327 0.000002722 0.000000281 3 6 0.000017555 0.000008793 -0.000002795 4 6 -0.000005016 -0.000022392 0.000021996 5 6 -0.000016049 0.000022098 -0.000031471 6 6 0.000015017 -0.000020836 0.000022711 7 1 -0.000010300 0.000002491 -0.000000364 8 6 -0.000010620 0.000024553 0.000046491 9 6 0.000020936 0.000004825 -0.000055160 10 1 -0.000006392 -0.000000294 0.000011671 11 1 -0.000005756 -0.000009720 0.000005170 12 8 -0.000007612 -0.000024160 0.000004539 13 1 0.000020942 0.000005234 -0.000007878 14 1 -0.000005982 0.000006186 -0.000006475 15 1 -0.000008392 0.000001693 -0.000001823 16 1 0.000000828 -0.000006181 0.000003217 17 1 0.000001591 -0.000000184 0.000001926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055160 RMS 0.000015847 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035642 RMS 0.000007725 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 --- 0.00253 0.00848 0.01601 0.01690 0.01776 Eigenvalues --- 0.02176 0.02274 0.02350 0.02454 0.02648 Eigenvalues --- 0.02668 0.02815 0.02856 0.03695 0.10254 Eigenvalues --- 0.10921 0.11255 0.11639 0.11944 0.12377 Eigenvalues --- 0.12777 0.16408 0.18169 0.19529 0.19611 Eigenvalues --- 0.19845 0.22998 0.26278 0.30548 0.34305 Eigenvalues --- 0.35400 0.35537 0.35670 0.35737 0.36096 Eigenvalues --- 0.36847 0.37288 0.40814 0.41131 0.43046 Eigenvalues --- 0.45737 0.46014 0.50502 0.52740 0.59601 Angle between quadratic step and forces= 59.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018053 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63167 -0.00000 0.00000 -0.00001 -0.00001 2.63167 R2 2.62183 -0.00001 0.00000 -0.00001 -0.00001 2.62182 R3 2.04770 -0.00000 0.00000 -0.00001 -0.00001 2.04770 R4 2.62680 -0.00000 0.00000 0.00001 0.00001 2.62682 R5 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R6 2.62695 -0.00001 0.00000 -0.00003 -0.00003 2.62692 R7 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R8 2.64416 0.00001 0.00000 0.00005 0.00005 2.64421 R9 2.04326 -0.00001 0.00000 -0.00002 -0.00002 2.04323 R10 2.64572 -0.00001 0.00000 -0.00005 -0.00005 2.64568 R11 2.79341 0.00001 0.00000 0.00000 0.00000 2.79341 R12 2.04561 0.00000 0.00000 0.00001 0.00001 2.04561 R13 2.52669 0.00004 0.00000 0.00007 0.00007 2.52676 R14 2.59465 0.00001 0.00000 0.00004 0.00004 2.59468 R15 2.04776 -0.00001 0.00000 -0.00004 -0.00004 2.04773 R16 2.03833 -0.00000 0.00000 -0.00001 -0.00001 2.03832 R17 1.82215 0.00002 0.00000 0.00004 0.00004 1.82219 A1 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A2 2.09571 -0.00000 0.00000 -0.00000 -0.00000 2.09571 A3 2.08814 0.00000 0.00000 -0.00000 -0.00000 2.08814 A4 2.08558 -0.00000 0.00000 -0.00002 -0.00002 2.08557 A5 2.09794 0.00000 0.00000 0.00004 0.00004 2.09798 A6 2.09963 -0.00000 0.00000 -0.00002 -0.00002 2.09961 A7 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10026 A8 2.09569 -0.00001 0.00000 -0.00007 -0.00007 2.09562 A9 2.08724 0.00001 0.00000 0.00007 0.00007 2.08731 A10 2.10508 0.00000 0.00000 0.00001 0.00001 2.10509 A11 2.09662 0.00000 0.00000 0.00003 0.00003 2.09664 A12 2.08147 -0.00000 0.00000 -0.00004 -0.00004 2.08144 A13 2.06915 -0.00001 0.00000 -0.00004 -0.00004 2.06911 A14 2.09743 -0.00001 0.00000 -0.00004 -0.00004 2.09739 A15 2.11660 0.00001 0.00000 0.00008 0.00008 2.11668 A16 2.10688 0.00001 0.00000 0.00003 0.00003 2.10691 A17 2.08498 -0.00001 0.00000 -0.00011 -0.00011 2.08487 A18 2.09111 0.00001 0.00000 0.00008 0.00008 2.09119 A19 2.19085 0.00001 0.00000 0.00003 0.00003 2.19088 A20 1.95472 0.00001 0.00000 0.00002 0.00002 1.95474 A21 2.13748 -0.00001 0.00000 -0.00004 -0.00004 2.13743 A22 2.11780 -0.00000 0.00000 -0.00004 -0.00004 2.11776 A23 2.11813 -0.00001 0.00000 -0.00008 -0.00008 2.11805 A24 2.04711 0.00001 0.00000 0.00012 0.00012 2.04722 A25 1.90265 0.00001 0.00000 0.00001 0.00001 1.90267 D1 -0.00460 0.00000 0.00000 0.00007 0.00007 -0.00453 D2 -3.13751 0.00000 0.00000 0.00016 0.00016 -3.13736 D3 3.12479 0.00000 0.00000 0.00003 0.00003 3.12482 D4 -0.00812 0.00000 0.00000 0.00011 0.00011 -0.00800 D5 -0.00725 -0.00000 0.00000 -0.00010 -0.00010 -0.00735 D6 3.11180 0.00000 0.00000 0.00006 0.00006 3.11186 D7 -3.13669 -0.00000 0.00000 -0.00006 -0.00006 -3.13675 D8 -0.01765 0.00000 0.00000 0.00010 0.00010 -0.01755 D9 0.00514 -0.00000 0.00000 -0.00009 -0.00009 0.00506 D10 -3.13560 -0.00000 0.00000 -0.00001 -0.00001 -3.13562 D11 3.13804 -0.00000 0.00000 -0.00017 -0.00017 3.13787 D12 -0.00270 -0.00000 0.00000 -0.00010 -0.00010 -0.00280 D13 0.00616 0.00000 0.00000 0.00013 0.00013 0.00628 D14 -3.14031 -0.00000 0.00000 -0.00005 -0.00005 -3.14036 D15 -3.13628 0.00000 0.00000 0.00006 0.00006 -3.13622 D16 0.00044 -0.00000 0.00000 -0.00012 -0.00013 0.00032 D17 -0.01764 -0.00000 0.00000 -0.00015 -0.00015 -0.01780 D18 3.12073 0.00000 0.00000 0.00010 0.00010 3.12083 D19 3.12878 -0.00000 0.00000 0.00003 0.00003 3.12881 D20 -0.01603 0.00001 0.00000 0.00028 0.00028 -0.01575 D21 0.01820 0.00000 0.00000 0.00014 0.00014 0.01834 D22 -3.10076 0.00000 0.00000 -0.00002 -0.00002 -3.10078 D23 -3.12014 -0.00000 0.00000 -0.00011 -0.00011 -3.12025 D24 0.04408 -0.00000 0.00000 -0.00027 -0.00027 0.04381 D25 -2.75960 -0.00001 0.00000 -0.00046 -0.00046 -2.76006 D26 0.36429 0.00000 0.00000 -0.00009 -0.00009 0.36419 D27 0.37869 -0.00000 0.00000 -0.00020 -0.00020 0.37848 D28 -2.78061 0.00001 0.00000 0.00016 0.00016 -2.78045 D29 -3.12728 0.00000 0.00000 0.00012 0.00012 -3.12716 D30 0.03352 -0.00000 0.00000 0.00006 0.00006 0.03358 D31 0.03377 -0.00001 0.00000 -0.00028 -0.00028 0.03349 D32 -3.08861 -0.00001 0.00000 -0.00034 -0.00034 -3.08895 D33 -3.04797 -0.00000 0.00000 0.00018 0.00018 -3.04779 D34 0.07655 0.00001 0.00000 0.00053 0.00053 0.07708 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.957141D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3926 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3874 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.39 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3901 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3992 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0812 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4001 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4782 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0825 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3371 -DE/DX = 0.0 ! ! R14 R(8,12) 1.373 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0786 -DE/DX = 0.0 ! ! R17 R(12,13) 0.9642 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2795 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.0753 -DE/DX = 0.0 ! ! A3 A(6,1,17) 119.6415 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4951 -DE/DX = 0.0 ! ! A5 A(1,2,16) 120.203 -DE/DX = 0.0 ! ! A6 A(3,2,16) 120.3001 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3355 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.0741 -DE/DX = 0.0 ! ! A9 A(4,3,15) 119.5903 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6124 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.1274 -DE/DX = 0.0 ! ! A12 A(5,4,14) 119.2597 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.5536 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.1739 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.2723 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.7152 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.4605 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.8117 -DE/DX = 0.0 ! ! A19 A(5,8,9) 125.5264 -DE/DX = 0.0 ! ! A20 A(5,8,12) 111.9971 -DE/DX = 0.0 ! ! A21 A(9,8,12) 122.4684 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.3409 -DE/DX = 0.0 ! ! A23 A(8,9,11) 121.3599 -DE/DX = 0.0 ! ! A24 A(10,9,11) 117.2905 -DE/DX = 0.0 ! ! A25 A(8,12,13) 109.0141 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2637 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -179.7662 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 179.0375 -DE/DX = 0.0 ! ! D4 D(17,1,2,16) -0.465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.4151 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 178.2929 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -179.7194 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) -1.0114 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2946 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -179.6569 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 179.7965 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) -0.1549 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3528 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -179.9264 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) -179.6955 -DE/DX = 0.0 ! ! D16 D(15,3,4,14) 0.0253 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -1.0109 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 178.8047 -DE/DX = 0.0 ! ! D19 D(14,4,5,6) 179.2658 -DE/DX = 0.0 ! ! D20 D(14,4,5,8) -0.9185 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 1.0428 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -177.6607 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -178.7707 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 2.5258 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -158.1134 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 20.8721 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 21.6972 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) -159.3174 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) -179.1802 -DE/DX = 0.0 ! ! D30 D(5,8,9,11) 1.9206 -DE/DX = 0.0 ! ! D31 D(12,8,9,10) 1.9348 -DE/DX = 0.0 ! ! D32 D(12,8,9,11) -176.9644 -DE/DX = 0.0 ! ! D33 D(5,8,12,13) -174.6355 -DE/DX = 0.0 ! ! D34 D(9,8,12,13) 4.3858 -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 0.275365D+00 0.699909D+00 0.233465D+01 x 0.136876D+00 0.347904D+00 0.116048D+01 y 0.111134D+00 0.282474D+00 0.942232D+00 z -0.211519D+00 -0.537628D+00 -0.179334D+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 0.101732D+03 0.150752D+02 0.167734D+02 aniso 0.708610D+02 0.105005D+02 0.116834D+02 xx 0.122295D+03 0.181222D+02 0.201636D+02 yx 0.722557D+00 0.107072D+00 0.119134D+00 yy 0.605571D+02 0.897364D+01 0.998452D+01 zx -0.191192D+02 -0.283318D+01 -0.315234D+01 zy -0.601223D+01 -0.890921D+00 -0.991283D+00 zz 0.122345D+03 0.181297D+02 0.201720D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.10966979 -0.00082821 -0.00473785 6 1.44694443 -1.08144830 -1.99714003 6 4.05785277 -1.31429184 -1.82671249 6 5.32643342 -0.48650074 0.31952413 6 3.99757426 0.57845473 2.34228875 6 1.37150533 0.82790965 2.13884404 1 0.31378261 1.71178574 3.65030106 6 5.35948947 1.40693129 4.63618170 6 4.33308511 1.70567313 6.92559537 1 5.44999241 2.34511142 8.51838367 1 2.36781311 1.28843151 7.26966621 8 7.88024209 1.81449001 4.17586064 1 8.71727692 2.19393208 5.74927021 1 7.35772046 -0.66865832 0.44440876 1 5.11720930 -2.14282916 -3.37098751 1 0.45996045 -1.72132882 -3.67305675 1 -1.92256389 0.21631199 -0.13108141 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.275365D+00 0.699909D+00 0.233465D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.275365D+00 0.699909D+00 0.233465D+01 Dipole polarizability, Alpha (dipole orientation). 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AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 34 minutes 6.8 seconds. Elapsed time: 0 days 0 hours 34 minutes 10.6 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 14 10:05:06 2024.