Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401924/Gau-6922.inp" -scrdir="/scratch/webmo-13362/401924/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6923. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-Jul-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------ C8H8O2 ------ 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 H 11 B11 6 A10 5 D9 0 H 5 B12 6 A11 7 D10 0 H 4 B13 5 A12 6 D11 0 O 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.5 B11 1.05 B12 1.09 B13 1.09 B14 1.275 B15 1.09 B16 1.09 B17 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 109.47122 A15 109.47122 A16 109.47122 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 -60. D15 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,16) 1.09 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(1,18) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,15) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.4245 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,14) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,13) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,11) 1.5 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,10) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! R18 R(11,12) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,15) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,15) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,14) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,13) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A28 A(6,11,12) 120.0 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(16,1,2,15) 0.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,15) 120.0 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(18,1,2,15) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(15,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(15,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,14) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,14) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,13) 180.0 estimate D2E/DX2 ! ! D21 D(14,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(14,4,5,13) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(13,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(13,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,11,12) 180.0 estimate D2E/DX2 ! ! D32 D(7,6,11,12) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D34 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D35 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D36 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.333679 0.000000 3.734500 5 6 0 2.567332 0.000000 4.446750 6 6 0 3.800985 0.000000 3.734500 7 6 0 3.800985 0.000000 2.310000 8 6 0 2.567332 0.000000 1.597750 9 1 0 2.567332 0.000000 0.507750 10 1 0 4.744953 0.000000 1.765000 11 8 0 5.100024 0.000000 4.484500 12 1 0 6.009350 0.000000 3.959500 13 1 0 2.567332 0.000000 5.536750 14 1 0 0.389711 0.000000 4.279500 15 8 0 -1.104182 0.000000 2.177500 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.965500 2.567982 1.424500 0.000000 5 C 5.134665 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 4.447875 3.878194 2.467306 2.849000 2.467306 8 C 3.023905 2.567982 1.424500 2.467306 2.849000 9 H 2.617060 2.767081 2.184034 3.454536 3.939000 10 H 5.062589 4.750285 3.454536 3.939000 3.454536 11 O 6.791243 5.889000 4.349000 3.840293 2.532973 12 H 7.196522 6.478138 4.958100 4.681082 3.476334 13 H 6.103015 4.750285 3.454536 2.184034 1.090000 14 H 4.297208 2.767081 2.184034 1.090000 2.184034 15 O 2.441460 1.275000 2.441460 2.892649 4.316192 16 H 1.090000 2.163046 3.566881 4.729500 6.005072 17 H 1.090000 2.163046 2.934438 4.272757 5.305265 18 H 1.090000 2.163046 2.934438 4.272757 5.305265 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 O 1.500000 2.532973 3.840293 4.714771 2.742582 12 H 2.219797 2.756397 4.174368 4.874635 2.532692 13 H 2.184034 3.454536 3.939000 5.029000 4.355242 14 H 3.454536 3.939000 3.454536 4.355242 5.029000 15 O 5.146350 4.906957 3.717006 4.033371 5.863663 16 H 6.333094 5.519289 4.095098 3.699023 6.152470 17 H 5.328198 4.329453 2.975699 2.401608 4.819156 18 H 5.328198 4.329453 2.975699 2.401608 4.819156 11 12 13 14 15 11 O 0.000000 12 H 1.050000 0.000000 13 H 2.742582 3.786186 0.000000 14 H 4.714771 5.628742 2.514500 0.000000 15 O 6.619246 7.333340 4.976402 2.578783 0.000000 16 H 7.813451 8.258718 6.909050 4.854364 2.541985 17 H 6.732512 7.048382 6.310303 4.728993 3.140998 18 H 6.732512 7.048382 6.310303 4.728993 3.140998 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263916 -2.985708 0.000000 2 6 0 0.069763 -2.215708 0.000000 3 6 0 0.069763 -0.675708 0.000000 4 6 0 1.303416 0.036542 0.000000 5 6 0 1.303416 1.461042 0.000000 6 6 0 0.069763 2.173292 0.000000 7 6 0 -1.163890 1.461042 0.000000 8 6 0 -1.163890 0.036542 0.000000 9 1 0 -2.107858 -0.508458 0.000000 10 1 0 -2.107858 2.006042 0.000000 11 8 0 0.069763 3.673292 0.000000 12 1 0 -0.839564 4.198292 0.000000 13 1 0 2.247384 2.006042 0.000000 14 1 0 2.247384 -0.508458 0.000000 15 8 0 1.173946 -2.853208 0.000000 16 1 0 -1.064741 -4.057356 0.000000 17 1 0 -1.835487 -2.722384 0.889981 18 1 0 -1.835487 -2.722384 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5148308 0.7378198 0.6121693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.4882916397 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.87D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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') (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') (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 of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.228667883 A.U. after 14 cycles NFock= 14 Conv=0.88D-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') (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') (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 -- -19.16957 -19.11621 -10.27925 -10.27500 -10.21123 Alpha occ. eigenvalues -- -10.20733 -10.20677 -10.20629 -10.20506 -10.18515 Alpha occ. eigenvalues -- -1.01850 -1.01612 -0.86606 -0.77852 -0.76497 Alpha occ. eigenvalues -- -0.73907 -0.63782 -0.63119 -0.56512 -0.54749 Alpha occ. eigenvalues -- -0.48957 -0.48319 -0.46903 -0.45120 -0.44553 Alpha occ. eigenvalues -- -0.43093 -0.41841 -0.40598 -0.39232 -0.37718 Alpha occ. eigenvalues -- -0.36776 -0.36054 -0.33684 -0.27592 -0.26046 Alpha occ. eigenvalues -- -0.25436 Alpha virt. eigenvalues -- -0.07493 -0.04238 -0.02299 -0.00448 0.01066 Alpha virt. eigenvalues -- 0.02037 0.02163 0.04088 0.04350 0.04570 Alpha virt. eigenvalues -- 0.05888 0.06998 0.07245 0.07537 0.07966 Alpha virt. eigenvalues -- 0.09379 0.09392 0.10186 0.10926 0.11383 Alpha virt. eigenvalues -- 0.12383 0.13115 0.13456 0.13828 0.14059 Alpha virt. eigenvalues -- 0.15567 0.16177 0.16357 0.16376 0.17098 Alpha virt. eigenvalues -- 0.17380 0.18243 0.19512 0.20002 0.20086 Alpha virt. eigenvalues -- 0.21012 0.21332 0.21694 0.22497 0.22920 Alpha virt. eigenvalues -- 0.23117 0.23826 0.24304 0.24954 0.25347 Alpha virt. eigenvalues -- 0.26601 0.27143 0.28415 0.29870 0.30408 Alpha virt. eigenvalues -- 0.30870 0.30960 0.32314 0.32776 0.33652 Alpha virt. eigenvalues -- 0.37246 0.37418 0.38591 0.41043 0.41527 Alpha virt. eigenvalues -- 0.43252 0.44840 0.45801 0.47419 0.47434 Alpha virt. eigenvalues -- 0.50275 0.50753 0.51631 0.51744 0.52980 Alpha virt. eigenvalues -- 0.53639 0.54158 0.55396 0.56423 0.57973 Alpha virt. eigenvalues -- 0.58817 0.58864 0.59655 0.60247 0.60994 Alpha virt. eigenvalues -- 0.62794 0.63844 0.64034 0.65740 0.66580 Alpha virt. eigenvalues -- 0.67206 0.67846 0.69172 0.70376 0.71432 Alpha virt. eigenvalues -- 0.73480 0.74374 0.74511 0.75226 0.75759 Alpha virt. eigenvalues -- 0.77465 0.79895 0.81346 0.81553 0.82505 Alpha virt. eigenvalues -- 0.83705 0.83836 0.84942 0.86561 0.90221 Alpha virt. eigenvalues -- 0.96324 0.97505 0.99207 0.99835 1.01917 Alpha virt. eigenvalues -- 1.03285 1.05091 1.05929 1.07650 1.09639 Alpha virt. eigenvalues -- 1.11255 1.12039 1.13155 1.14281 1.15563 Alpha virt. eigenvalues -- 1.17414 1.18690 1.19239 1.20789 1.22188 Alpha virt. eigenvalues -- 1.23047 1.23971 1.27360 1.28605 1.28748 Alpha virt. eigenvalues -- 1.29445 1.30403 1.30606 1.32550 1.32873 Alpha virt. eigenvalues -- 1.33781 1.37929 1.43453 1.43537 1.45906 Alpha virt. eigenvalues -- 1.49316 1.51429 1.52832 1.57668 1.58742 Alpha virt. eigenvalues -- 1.60965 1.62409 1.65340 1.66765 1.66999 Alpha virt. eigenvalues -- 1.70452 1.72239 1.73519 1.74616 1.78251 Alpha virt. eigenvalues -- 1.78627 1.82982 1.87223 1.88769 1.94381 Alpha virt. eigenvalues -- 1.94603 1.96489 1.97933 2.02858 2.05210 Alpha virt. eigenvalues -- 2.14813 2.15007 2.19578 2.22207 2.23400 Alpha virt. eigenvalues -- 2.28443 2.29337 2.31672 2.36361 2.36652 Alpha virt. eigenvalues -- 2.42717 2.48638 2.52205 2.56515 2.57793 Alpha virt. eigenvalues -- 2.59589 2.60383 2.62726 2.64395 2.70992 Alpha virt. eigenvalues -- 2.72755 2.73592 2.75328 2.76836 2.77394 Alpha virt. eigenvalues -- 2.79469 2.82407 2.84801 2.87135 2.89893 Alpha virt. eigenvalues -- 2.89983 2.96705 2.99948 3.03011 3.05520 Alpha virt. eigenvalues -- 3.07264 3.08897 3.11614 3.11930 3.18106 Alpha virt. eigenvalues -- 3.18580 3.25198 3.27611 3.28273 3.29994 Alpha virt. eigenvalues -- 3.33143 3.34008 3.35473 3.36424 3.37002 Alpha virt. eigenvalues -- 3.37651 3.39280 3.43713 3.45739 3.47438 Alpha virt. eigenvalues -- 3.49462 3.51996 3.52855 3.53817 3.55434 Alpha virt. eigenvalues -- 3.55587 3.58124 3.58494 3.59439 3.61225 Alpha virt. eigenvalues -- 3.61837 3.66369 3.67559 3.71544 3.72391 Alpha virt. eigenvalues -- 3.75527 3.75826 3.78528 3.84622 3.89497 Alpha virt. eigenvalues -- 3.91358 3.93892 3.97099 4.02447 4.04710 Alpha virt. eigenvalues -- 4.07319 4.12526 4.19753 4.27613 4.29785 Alpha virt. eigenvalues -- 4.41081 4.45659 4.57381 4.72757 4.77705 Alpha virt. eigenvalues -- 4.98781 5.06508 5.12937 5.31764 5.35495 Alpha virt. eigenvalues -- 5.67811 5.90670 6.79479 6.80542 6.86017 Alpha virt. eigenvalues -- 6.90738 6.96641 7.02617 7.24745 7.25647 Alpha virt. eigenvalues -- 7.27604 7.34384 23.63381 23.83536 23.90130 Alpha virt. eigenvalues -- 23.91632 23.99409 24.04117 24.07494 24.11694 Alpha virt. eigenvalues -- 49.92021 50.01198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.588615 -0.159964 0.002146 -0.006048 -0.025557 0.009795 2 C -0.159964 6.159142 -0.825540 -0.442444 0.339259 -0.184908 3 C 0.002146 -0.825540 6.768797 0.008732 0.055538 -0.558328 4 C -0.006048 -0.442444 0.008732 6.959670 -0.385717 0.562849 5 C -0.025557 0.339259 0.055538 -0.385717 6.612657 -0.526319 6 C 0.009795 -0.184908 -0.558328 0.562849 -0.526319 5.756843 7 C -0.087470 0.385789 0.089047 -0.862550 0.375165 -0.299161 8 C 0.005588 0.121308 -0.265193 -0.186572 -0.775849 0.852952 9 H -0.018726 0.022651 -0.096278 0.003877 -0.000588 0.018348 10 H 0.001236 0.003022 0.047521 -0.003332 -0.013104 -0.158194 11 O 0.000221 -0.001417 -0.028909 0.040795 -0.286412 0.552082 12 H 0.000017 0.001383 0.011253 -0.002016 0.077660 -0.029342 13 H -0.000169 0.002912 0.031173 -0.101934 0.474126 -0.076244 14 H 0.006167 0.007170 -0.074909 0.459531 -0.077757 0.021364 15 O -0.043451 0.363699 -0.141054 0.095293 0.036931 0.001166 16 H 0.427771 -0.032322 -0.008968 0.000460 0.001304 -0.000505 17 H 0.383851 -0.020719 -0.012680 0.003245 0.001190 -0.000344 18 H 0.383851 -0.020719 -0.012680 0.003245 0.001190 -0.000344 7 8 9 10 11 12 1 C -0.087470 0.005588 -0.018726 0.001236 0.000221 0.000017 2 C 0.385789 0.121308 0.022651 0.003022 -0.001417 0.001383 3 C 0.089047 -0.265193 -0.096278 0.047521 -0.028909 0.011253 4 C -0.862550 -0.186572 0.003877 -0.003332 0.040795 -0.002016 5 C 0.375165 -0.775849 -0.000588 -0.013104 -0.286412 0.077660 6 C -0.299161 0.852952 0.018348 -0.158194 0.552082 -0.029342 7 C 7.530106 -1.338535 0.022595 0.465412 -0.212494 -0.045788 8 C -1.338535 8.280839 0.375424 -0.009216 0.081807 -0.020205 9 H 0.022595 0.375424 0.570937 -0.004782 -0.000475 -0.000047 10 H 0.465412 -0.009216 -0.004782 0.583434 -0.007101 0.006098 11 O -0.212494 0.081807 -0.000475 -0.007101 8.102988 0.245691 12 H -0.045788 -0.020205 -0.000047 0.006098 0.245691 0.471271 13 H 0.037534 -0.026826 0.000093 -0.000231 -0.000131 -0.000291 14 H -0.005533 0.002651 -0.000331 0.000071 -0.000297 0.000019 15 O 0.002460 -0.101232 0.000189 0.000024 -0.000014 0.000000 16 H 0.000178 -0.006572 0.000084 -0.000001 0.000000 0.000000 17 H 0.012867 -0.003988 -0.000481 -0.000001 0.000002 0.000000 18 H 0.012867 -0.003988 -0.000481 -0.000001 0.000002 0.000000 13 14 15 16 17 18 1 C -0.000169 0.006167 -0.043451 0.427771 0.383851 0.383851 2 C 0.002912 0.007170 0.363699 -0.032322 -0.020719 -0.020719 3 C 0.031173 -0.074909 -0.141054 -0.008968 -0.012680 -0.012680 4 C -0.101934 0.459531 0.095293 0.000460 0.003245 0.003245 5 C 0.474126 -0.077757 0.036931 0.001304 0.001190 0.001190 6 C -0.076244 0.021364 0.001166 -0.000505 -0.000344 -0.000344 7 C 0.037534 -0.005533 0.002460 0.000178 0.012867 0.012867 8 C -0.026826 0.002651 -0.101232 -0.006572 -0.003988 -0.003988 9 H 0.000093 -0.000331 0.000189 0.000084 -0.000481 -0.000481 10 H -0.000231 0.000071 0.000024 -0.000001 -0.000001 -0.000001 11 O -0.000131 -0.000297 -0.000014 0.000000 0.000002 0.000002 12 H -0.000291 0.000019 0.000000 0.000000 0.000000 0.000000 13 H 0.550643 -0.004397 0.000150 0.000000 -0.000001 -0.000001 14 H -0.004397 0.516832 0.007726 -0.000023 0.000005 0.000005 15 O 0.000150 0.007726 8.243020 0.002782 0.002282 0.002282 16 H 0.000000 -0.000023 0.002782 0.503683 -0.021622 -0.021622 17 H -0.000001 0.000005 0.002282 -0.021622 0.549777 -0.033245 18 H -0.000001 0.000005 0.002282 -0.021622 -0.033245 0.549777 Mulliken charges: 1 1 C -0.467872 2 C 0.281699 3 C 1.010332 4 C -0.147085 5 C 0.116284 6 C 0.058290 7 C -0.082486 8 C -0.982393 9 H 0.107991 10 H 0.089144 11 O -0.486338 12 H 0.284296 13 H 0.113592 14 H 0.141704 15 O -0.472253 16 H 0.155373 17 H 0.139862 18 H 0.139862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032775 2 C 0.281699 3 C 1.010332 4 C -0.005380 5 C 0.229876 6 C 0.058290 7 C 0.006657 8 C -0.874402 11 O -0.202042 15 O -0.472253 Electronic spatial extent (au): = 1762.9062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9214 Y= 2.0709 Z= 0.0000 Tot= 4.4346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6783 YY= -61.7724 ZZ= -61.9624 XY= 2.0691 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4594 YY= -2.6348 ZZ= -2.8247 XY= 2.0691 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6710 YYY= 41.5337 ZZZ= 0.0000 XYY= -55.5802 XXY= 18.0495 XXZ= 0.0000 XZZ= -0.1779 YZZ= -4.6451 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1597 YYYY= -1701.7439 ZZZZ= -75.7420 XXXY= -25.9567 XXXZ= 0.0000 YYYX= -89.5687 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -355.3506 XXZZ= -94.9660 YYZZ= -315.8907 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.4868 N-N= 4.694882916397D+02 E-N=-2.012119976950D+03 KE= 4.572394638380D+02 Symmetry A' KE= 4.404993821083D+02 Symmetry A" KE= 1.674008172966D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001667672 0.000000000 0.018228071 2 6 -0.046052757 0.000000000 0.040076287 3 6 -0.006505467 0.000000000 -0.009195254 4 6 0.028459514 0.000000000 -0.007539055 5 6 0.003256627 0.000000000 -0.013834801 6 6 0.038416127 0.000000000 -0.006242652 7 6 -0.018891453 0.000000000 0.008706240 8 6 0.006089510 0.000000000 0.028046822 9 1 0.002051587 0.000000000 0.006432480 10 1 -0.003993671 0.000000000 0.002656761 11 8 -0.010607092 0.000000000 -0.034441936 12 1 -0.067137613 0.000000000 0.016127574 13 1 0.001310976 0.000000000 -0.005408691 14 1 0.004663853 0.000000000 -0.004260177 15 8 0.066023769 0.000000000 -0.037097704 16 1 0.001201481 0.000000000 0.002606432 17 1 0.001691141 -0.000029134 -0.002430198 18 1 0.001691141 0.000029134 -0.002430198 ------------------------------------------------------------------- Cartesian Forces: Max 0.067137613 RMS 0.019242970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076485854 RMS 0.017450207 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.01291 Eigenvalues --- 0.01517 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.07243 0.07243 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22978 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38761 0.39877 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.74643 RFO step: Lambda=-5.68258630D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.07232447 RMS(Int)= 0.00157737 Iteration 2 RMS(Cart)= 0.00125585 RMS(Int)= 0.00002435 Iteration 3 RMS(Cart)= 0.00000840 RMS(Int)= 0.00002377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002377 ClnCor: largest displacement from symmetrization is 2.56D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01597 0.00000 -0.03664 -0.03664 2.87354 R2 2.05980 -0.00200 0.00000 -0.00388 -0.00388 2.05592 R3 2.05980 0.00159 0.00000 0.00307 0.00307 2.06287 R4 2.05980 0.00159 0.00000 0.00307 0.00307 2.06287 R5 2.91018 -0.02930 0.00000 -0.06724 -0.06724 2.84294 R6 2.40940 -0.07573 0.00000 -0.07399 -0.07399 2.33541 R7 2.69191 -0.02471 0.00000 -0.04066 -0.04070 2.65122 R8 2.69191 -0.02284 0.00000 -0.03738 -0.03742 2.65450 R9 2.69191 -0.03397 0.00000 -0.05636 -0.05636 2.63556 R10 2.05980 -0.00617 0.00000 -0.01195 -0.01195 2.04785 R11 2.69191 -0.03464 0.00000 -0.05765 -0.05761 2.63431 R12 2.05980 -0.00541 0.00000 -0.01048 -0.01048 2.04932 R13 2.69191 -0.03088 0.00000 -0.05125 -0.05121 2.64071 R14 2.83459 -0.07649 0.00000 -0.15772 -0.15772 2.67687 R15 2.69191 -0.03217 0.00000 -0.05299 -0.05299 2.63892 R16 2.05980 -0.00479 0.00000 -0.00928 -0.00928 2.05052 R17 2.05980 -0.00643 0.00000 -0.01247 -0.01247 2.04733 R18 1.98421 -0.06621 0.00000 -0.11406 -0.11406 1.87016 A1 1.91063 -0.00377 0.00000 -0.01358 -0.01354 1.89709 A2 1.91063 0.00291 0.00000 0.01049 0.01048 1.92111 A3 1.91063 0.00291 0.00000 0.01049 0.01048 1.92111 A4 1.91063 0.00046 0.00000 0.00173 0.00177 1.91240 A5 1.91063 0.00046 0.00000 0.00173 0.00177 1.91240 A6 1.91063 -0.00297 0.00000 -0.01086 -0.01091 1.89972 A7 2.09440 -0.00055 0.00000 -0.00141 -0.00141 2.09299 A8 2.09440 0.00134 0.00000 0.00342 0.00342 2.09782 A9 2.09440 -0.00079 0.00000 -0.00201 -0.00201 2.09238 A10 2.09440 -0.00572 0.00000 -0.01524 -0.01520 2.07919 A11 2.09440 0.00893 0.00000 0.02224 0.02229 2.11668 A12 2.09440 -0.00321 0.00000 -0.00700 -0.00708 2.08731 A13 2.09440 0.00315 0.00000 0.00924 0.00920 2.10360 A14 2.09440 -0.00298 0.00000 -0.00969 -0.00967 2.08472 A15 2.09440 -0.00018 0.00000 0.00045 0.00047 2.09486 A16 2.09440 -0.00533 0.00000 -0.01585 -0.01580 2.07859 A17 2.09440 0.00401 0.00000 0.01280 0.01278 2.10717 A18 2.09440 0.00132 0.00000 0.00305 0.00302 2.09742 A19 2.09440 0.00955 0.00000 0.02376 0.02384 2.11824 A20 2.09440 -0.01795 0.00000 -0.04559 -0.04563 2.04876 A21 2.09440 0.00841 0.00000 0.02183 0.02179 2.11619 A22 2.09440 -0.00482 0.00000 -0.01337 -0.01333 2.08106 A23 2.09440 0.00210 0.00000 0.00554 0.00552 2.09992 A24 2.09440 0.00273 0.00000 0.00782 0.00781 2.10220 A25 2.09440 0.00066 0.00000 0.00322 0.00317 2.09757 A26 2.09440 0.00178 0.00000 0.00604 0.00607 2.10046 A27 2.09440 -0.00245 0.00000 -0.00927 -0.00924 2.08515 A28 2.09440 -0.03889 0.00000 -0.14077 -0.14077 1.95363 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00004 0.00000 0.00023 0.00020 -1.04700 D4 2.09440 0.00004 0.00000 0.00023 0.00020 2.09459 D5 1.04720 -0.00004 0.00000 -0.00023 -0.00020 1.04700 D6 -2.09440 -0.00004 0.00000 -0.00023 -0.00020 -2.09459 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.076486 0.000450 NO RMS Force 0.017450 0.000300 NO Maximum Displacement 0.448009 0.001800 NO RMS Displacement 0.072154 0.001200 NO Predicted change in Energy=-2.965476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029214 0.000000 0.049945 2 6 0 0.051536 0.000000 1.570393 3 6 0 1.366334 0.000000 2.301547 4 6 0 1.367578 0.000000 3.704509 5 6 0 2.569560 0.000000 4.411870 6 6 0 3.771563 0.000000 3.705848 7 6 0 3.794420 0.000000 2.308633 8 6 0 2.587169 0.000000 1.606750 9 1 0 2.600457 0.000000 0.523429 10 1 0 4.739957 0.000000 1.776300 11 8 0 4.970413 0.000000 4.460392 12 1 0 5.772274 0.000000 3.880380 13 1 0 2.574395 0.000000 5.496312 14 1 0 0.424365 0.000000 4.238081 15 8 0 -1.007378 0.000000 2.207587 16 1 0 -1.006336 0.000000 -0.283615 17 1 0 0.536498 0.887857 -0.332181 18 1 0 0.536498 -0.887857 -0.332181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520611 0.000000 3 C 2.618702 1.504420 0.000000 4 C 3.891922 2.507273 1.402963 0.000000 5 C 5.047746 3.796635 2.429242 1.394676 0.000000 6 C 5.231711 4.289379 2.785173 2.403985 1.394014 7 C 4.390723 3.814994 2.428096 2.799649 2.433903 8 C 2.994457 2.535894 1.404699 2.426520 2.805175 9 H 2.614474 2.755564 2.164431 3.411637 3.888564 10 H 5.017111 4.692941 3.414267 3.884705 3.414213 11 O 6.623253 5.705037 4.201190 3.681274 2.401343 12 H 6.903258 6.169513 4.680280 4.408206 3.246514 13 H 6.011727 4.666655 3.415544 2.160317 1.084453 14 H 4.206736 2.693615 2.153479 1.083674 2.152223 15 O 2.393729 1.235845 2.375571 2.807346 4.201589 16 H 1.087946 2.134581 3.508935 4.641185 5.902085 17 H 1.091626 2.154823 2.900593 4.215904 5.237141 18 H 1.091626 2.154823 2.900593 4.215904 5.237141 6 7 8 9 10 6 C 0.000000 7 C 1.397402 0.000000 8 C 2.410187 1.396458 0.000000 9 H 3.391059 2.147674 1.083402 0.000000 10 H 2.158921 1.085090 2.159455 2.479345 0.000000 11 O 1.416538 2.452147 3.717946 4.595255 2.693967 12 H 2.008310 2.526320 3.913348 4.618392 2.343679 13 H 2.153827 3.413174 3.889584 4.972952 4.304434 14 H 3.389248 3.883303 3.406116 4.305115 4.968370 15 O 5.008299 4.802861 3.644417 3.981565 5.763495 16 H 6.224478 5.455915 4.060389 3.695981 6.104354 17 H 5.249725 4.286752 2.958546 2.404222 4.785714 18 H 5.249725 4.286752 2.958546 2.404222 4.785714 11 12 13 14 15 11 O 0.000000 12 H 0.989644 0.000000 13 H 2.610370 3.582969 0.000000 14 H 4.551480 5.359858 2.491140 0.000000 15 O 6.388201 6.982973 4.862594 2.484511 0.000000 16 H 7.630670 7.955401 6.799206 4.742641 2.491202 17 H 6.589131 6.778445 6.238001 4.657055 3.101977 18 H 6.589131 6.778445 6.238001 4.657055 3.101977 16 17 18 16 H 0.000000 17 H 1.780726 0.000000 18 H 1.780726 1.775713 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449379 -2.839612 0.000000 2 6 0 -0.088905 -2.160372 0.000000 3 6 0 0.000000 -0.658581 0.000000 4 6 0 1.263741 -0.049266 0.000000 5 6 0 1.380111 1.340547 0.000000 6 6 0 0.222802 2.117666 0.000000 7 6 0 -1.046207 1.532561 0.000000 8 6 0 -1.155357 0.140375 0.000000 9 1 0 -2.137352 -0.317278 0.000000 10 1 0 -1.935816 2.153862 0.000000 11 8 0 0.383049 3.525110 0.000000 12 1 0 -0.487241 3.996268 0.000000 13 1 0 2.355260 1.815018 0.000000 14 1 0 2.153459 -0.667934 0.000000 15 8 0 0.944349 -2.838384 0.000000 16 1 0 -1.301049 -3.917399 0.000000 17 1 0 -2.013644 -2.548128 0.887857 18 1 0 -2.013644 -2.548128 -0.887857 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6345228 0.7787590 0.6439376 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.5100533825 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.45D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/401924/Gau-6923.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999270 0.000000 0.000000 0.038206 Ang= 4.38 deg. Initial guess 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') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -460.259215963 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000277369 0.000000000 0.006747402 2 6 -0.018656707 0.000000000 0.018468634 3 6 -0.004843028 0.000000000 -0.009351841 4 6 0.010600431 0.000000000 0.001784899 5 6 -0.006212418 0.000000000 -0.004111591 6 6 0.031703485 0.000000000 0.008808579 7 6 -0.007586408 0.000000000 -0.000141788 8 6 0.002432952 0.000000000 0.010197773 9 1 0.000765906 0.000000000 0.001396698 10 1 -0.000399025 0.000000000 0.000510950 11 8 -0.010073951 0.000000000 -0.021699868 12 1 -0.022978217 0.000000000 0.009238092 13 1 0.001535201 0.000000000 -0.001655716 14 1 0.000350866 0.000000000 -0.002187932 15 8 0.021651131 0.000000000 -0.014497438 16 1 0.000280193 0.000000000 0.000340021 17 1 0.000853479 -0.000412764 -0.001923437 18 1 0.000853479 0.000412764 -0.001923437 ------------------------------------------------------------------- Cartesian Forces: Max 0.031703485 RMS 0.008770676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034610475 RMS 0.006066611 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.05D-02 DEPred=-2.97D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.01288 Eigenvalues --- 0.01524 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.07148 0.07278 Eigenvalues --- 0.15878 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16702 0.22003 0.23002 Eigenvalues --- 0.23810 0.24841 0.25000 0.25000 0.25232 Eigenvalues --- 0.28495 0.29045 0.29405 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34870 Eigenvalues --- 0.38325 0.38632 0.39263 0.41726 0.41790 Eigenvalues --- 0.41790 0.45482 0.72964 RFO step: Lambda=-1.90875397D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.39290. Iteration 1 RMS(Cart)= 0.02432113 RMS(Int)= 0.00017748 Iteration 2 RMS(Cart)= 0.00017931 RMS(Int)= 0.00001410 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001410 ClnCor: largest displacement from symmetrization is 1.75D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87354 -0.00326 -0.01440 0.00859 -0.00581 2.86773 R2 2.05592 -0.00037 -0.00153 0.00096 -0.00057 2.05535 R3 2.06287 0.00074 0.00121 0.00100 0.00221 2.06508 R4 2.06287 0.00074 0.00121 0.00100 0.00221 2.06508 R5 2.84294 -0.00762 -0.02642 0.00781 -0.01861 2.82434 R6 2.33541 -0.02603 -0.02907 -0.00888 -0.03795 2.29746 R7 2.65122 -0.00411 -0.01599 0.01060 -0.00540 2.64582 R8 2.65450 -0.00526 -0.01470 0.00482 -0.00989 2.64460 R9 2.63556 -0.00907 -0.02214 0.00368 -0.01847 2.61709 R10 2.04785 -0.00138 -0.00470 0.00200 -0.00269 2.04515 R11 2.63431 -0.00419 -0.02263 0.02071 -0.00191 2.63239 R12 2.04932 -0.00165 -0.00412 0.00002 -0.00410 2.04522 R13 2.64071 -0.00574 -0.02012 0.01173 -0.00838 2.63233 R14 2.67687 -0.03461 -0.06197 -0.04696 -0.10893 2.56794 R15 2.63892 -0.00759 -0.02082 0.00651 -0.01431 2.62462 R16 2.05052 -0.00060 -0.00365 0.00344 -0.00021 2.05032 R17 2.04733 -0.00139 -0.00490 0.00230 -0.00260 2.04474 R18 1.87016 -0.02404 -0.04481 -0.01448 -0.05930 1.81086 A1 1.89709 -0.00095 -0.00532 0.00398 -0.00134 1.89575 A2 1.92111 0.00217 0.00412 0.00945 0.01352 1.93463 A3 1.92111 0.00217 0.00412 0.00945 0.01352 1.93463 A4 1.91240 -0.00047 0.00069 -0.00456 -0.00386 1.90854 A5 1.91240 -0.00047 0.00069 -0.00456 -0.00386 1.90854 A6 1.89972 -0.00245 -0.00429 -0.01380 -0.01817 1.88155 A7 2.09299 -0.00222 -0.00055 -0.01132 -0.01187 2.08112 A8 2.09782 -0.00036 0.00134 -0.00437 -0.00303 2.09479 A9 2.09238 0.00258 -0.00079 0.01569 0.01490 2.10728 A10 2.07919 -0.00154 -0.00597 0.00253 -0.00343 2.07576 A11 2.11668 0.00503 0.00876 0.01278 0.02155 2.13823 A12 2.08731 -0.00348 -0.00278 -0.01531 -0.01812 2.06920 A13 2.10360 0.00215 0.00362 0.00595 0.00955 2.11315 A14 2.08472 -0.00285 -0.00380 -0.01403 -0.01782 2.06690 A15 2.09486 0.00070 0.00018 0.00809 0.00828 2.10314 A16 2.07859 0.00021 -0.00621 0.01241 0.00621 2.08480 A17 2.10717 0.00147 0.00502 0.00332 0.00833 2.11551 A18 2.09742 -0.00168 0.00119 -0.01573 -0.01454 2.08288 A19 2.11824 -0.00117 0.00937 -0.02333 -0.01394 2.10430 A20 2.04876 -0.00328 -0.01793 0.01375 -0.00419 2.04457 A21 2.11619 0.00445 0.00856 0.00958 0.01813 2.13432 A22 2.08106 -0.00004 -0.00524 0.00893 0.00370 2.08477 A23 2.09992 -0.00024 0.00217 -0.00573 -0.00357 2.09635 A24 2.10220 0.00028 0.00307 -0.00319 -0.00013 2.10207 A25 2.09757 0.00233 0.00125 0.01135 0.01259 2.11016 A26 2.10046 -0.00036 0.00238 -0.00512 -0.00274 2.09772 A27 2.08515 -0.00197 -0.00363 -0.00623 -0.00985 2.07530 A28 1.95363 -0.01118 -0.05531 0.02071 -0.03460 1.91903 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04700 0.00014 0.00008 0.00257 0.00262 -1.04438 D4 2.09459 0.00014 0.00008 0.00257 0.00262 2.09721 D5 1.04700 -0.00014 -0.00008 -0.00257 -0.00262 1.04438 D6 -2.09459 -0.00014 -0.00008 -0.00257 -0.00262 -2.09721 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.034610 0.000450 NO RMS Force 0.006067 0.000300 NO Maximum Displacement 0.161067 0.001800 NO RMS Displacement 0.024278 0.001200 NO Predicted change in Energy=-4.533432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034643 0.000000 0.068160 2 6 0 0.056269 0.000000 1.585545 3 6 0 1.370688 0.000000 2.296920 4 6 0 1.383146 0.000000 3.696970 5 6 0 2.575626 0.000000 4.401206 6 6 0 3.782185 0.000000 3.705022 7 6 0 3.796344 0.000000 2.312125 8 6 0 2.593905 0.000000 1.617037 9 1 0 2.615145 0.000000 0.535216 10 1 0 4.740388 0.000000 1.777370 11 8 0 4.923526 0.000000 4.442540 12 1 0 5.687041 0.000000 3.863472 13 1 0 2.587809 0.000000 5.483422 14 1 0 0.435991 0.000000 4.220572 15 8 0 -0.987596 0.000000 2.208780 16 1 0 -1.000924 0.000000 -0.264361 17 1 0 0.542164 0.882993 -0.327998 18 1 0 0.542164 -0.882993 -0.327998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517539 0.000000 3 C 2.598536 1.494575 0.000000 4 C 3.871269 2.493737 1.400106 0.000000 5 C 5.023135 3.778242 2.424850 1.384903 0.000000 6 C 5.222148 4.286564 2.792502 2.399052 1.393002 7 C 4.380156 3.809997 2.425703 2.782323 2.419589 8 C 2.991462 2.537832 1.399464 2.406670 2.784229 9 H 2.622429 2.766051 2.156913 3.393304 3.866192 10 H 5.006539 4.688045 3.409518 3.867291 3.401575 11 O 6.560212 5.643812 4.150463 3.618033 2.348264 12 H 6.808377 6.074088 4.591839 4.307114 3.157540 13 H 5.986963 4.647811 3.411038 2.154674 1.082285 14 H 4.171763 2.662247 2.138714 1.082249 2.147247 15 O 2.372177 1.215762 2.359931 2.799131 4.183693 16 H 1.087644 2.130683 3.490660 4.623412 5.878710 17 H 1.092793 2.162734 2.890731 4.205627 5.223028 18 H 1.092793 2.162734 2.890731 4.205627 5.223028 6 7 8 9 10 6 C 0.000000 7 C 1.392969 0.000000 8 C 2.402434 1.388887 0.000000 9 H 3.377817 2.133690 1.082029 0.000000 10 H 2.152672 1.084981 2.152463 2.461626 0.000000 11 O 1.358894 2.410230 3.662049 4.538260 2.671455 12 H 1.911435 2.445693 3.822821 4.529220 2.290846 13 H 2.142252 3.393771 3.866390 4.948281 4.285840 14 H 3.385677 3.864472 3.381567 4.281421 4.949452 15 O 4.998955 4.785056 3.630057 3.972475 5.744207 16 H 6.215636 5.445370 4.057395 3.703415 6.093548 17 H 5.248110 4.282477 2.961837 2.412896 4.778842 18 H 5.248110 4.282477 2.961837 2.412896 4.778842 11 12 13 14 15 11 O 0.000000 12 H 0.958266 0.000000 13 H 2.557149 3.497067 0.000000 14 H 4.493022 5.263179 2.495017 0.000000 15 O 6.319102 6.876684 4.848382 2.464530 0.000000 16 H 7.566639 7.859255 6.776136 4.709496 2.473177 17 H 6.537128 6.694614 6.223901 4.634700 3.091130 18 H 6.537128 6.694614 6.223901 4.634700 3.091130 16 17 18 16 H 0.000000 17 H 1.779002 0.000000 18 H 1.779002 1.765987 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410931 -2.839909 0.000000 2 6 0 -0.058668 -2.151208 0.000000 3 6 0 0.000000 -0.657785 0.000000 4 6 0 1.251003 -0.029067 0.000000 5 6 0 1.357049 1.351770 0.000000 6 6 0 0.200055 2.127541 0.000000 7 6 0 -1.056269 1.525866 0.000000 8 6 0 -1.149712 0.140126 0.000000 9 1 0 -2.129978 -0.317984 0.000000 10 1 0 -1.952595 2.137243 0.000000 11 8 0 0.358526 3.477163 0.000000 12 1 0 -0.497940 3.906975 0.000000 13 1 0 2.322928 1.840050 0.000000 14 1 0 2.138692 -0.648155 0.000000 15 8 0 0.961095 -2.813144 0.000000 16 1 0 -1.252587 -3.915965 0.000000 17 1 0 -1.990329 -2.559164 0.882993 18 1 0 -1.990329 -2.559164 -0.882993 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6865260 0.7897158 0.6530326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2563432470 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.38D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/401924/Gau-6923.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004282 Ang= -0.49 deg. Initial guess 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') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -460.262960957 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000533676 0.000000000 0.000666086 2 6 0.001894749 0.000000000 0.000214642 3 6 -0.000442000 0.000000000 -0.003522125 4 6 0.002791108 0.000000000 0.002132825 5 6 -0.005664822 0.000000000 -0.001517906 6 6 0.001157342 0.000000000 -0.000096351 7 6 -0.002823016 0.000000000 -0.001755906 8 6 -0.000082578 0.000000000 0.001572396 9 1 0.000440525 0.000000000 -0.000085018 10 1 0.000068604 0.000000000 -0.000132870 11 8 -0.001731987 0.000000000 0.005155783 12 1 0.005145259 0.000000000 -0.003352948 13 1 0.000518037 0.000000000 0.000129227 14 1 -0.000196103 0.000000000 -0.000164302 15 8 -0.002060233 0.000000000 0.001681234 16 1 -0.000064230 0.000000000 0.000074624 17 1 0.000257836 -0.000111866 -0.000499696 18 1 0.000257836 0.000111866 -0.000499696 ------------------------------------------------------------------- Cartesian Forces: Max 0.005664822 RMS 0.001689782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006121800 RMS 0.001074950 Search for a local minimum. Step number 3 out of a maximum of 92 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= -3.74D-03 DEPred=-4.53D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5244D-01 Trust test= 8.26D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.01278 Eigenvalues --- 0.01519 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.07015 0.07209 Eigenvalues --- 0.15769 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.17046 0.22008 0.23046 Eigenvalues --- 0.23100 0.24849 0.25000 0.25035 0.25222 Eigenvalues --- 0.28469 0.29009 0.33191 0.34806 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34896 Eigenvalues --- 0.38259 0.38550 0.40932 0.41776 0.41790 Eigenvalues --- 0.42118 0.50415 0.74569 RFO step: Lambda=-1.76644618D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.07022. Iteration 1 RMS(Cart)= 0.00367613 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 ClnCor: largest displacement from symmetrization is 7.41D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86773 0.00025 0.00041 -0.00040 0.00001 2.86774 R2 2.05535 0.00004 0.00004 -0.00002 0.00002 2.05537 R3 2.06508 0.00021 -0.00015 0.00078 0.00063 2.06571 R4 2.06508 0.00021 -0.00015 0.00078 0.00063 2.06571 R5 2.82434 -0.00150 0.00131 -0.00770 -0.00639 2.81794 R6 2.29746 0.00263 0.00267 -0.00029 0.00238 2.29983 R7 2.64582 0.00084 0.00038 0.00060 0.00097 2.64679 R8 2.64460 -0.00118 0.00069 -0.00413 -0.00344 2.64117 R9 2.61709 -0.00249 0.00130 -0.00779 -0.00650 2.61059 R10 2.04515 0.00009 0.00019 -0.00018 0.00001 2.04517 R11 2.63239 0.00241 0.00013 0.00433 0.00447 2.63686 R12 2.04522 0.00014 0.00029 -0.00014 0.00015 2.04537 R13 2.63233 0.00144 0.00059 0.00185 0.00244 2.63477 R14 2.56794 0.00385 0.00765 -0.00001 0.00764 2.57557 R15 2.62462 -0.00118 0.00100 -0.00456 -0.00356 2.62106 R16 2.05032 0.00012 0.00001 0.00013 0.00015 2.05046 R17 2.04474 0.00009 0.00018 -0.00018 0.00000 2.04474 R18 1.81086 0.00612 0.00416 0.00799 0.01215 1.82301 A1 1.89575 -0.00027 0.00009 -0.00179 -0.00169 1.89406 A2 1.93463 0.00055 -0.00095 0.00444 0.00349 1.93812 A3 1.93463 0.00055 -0.00095 0.00444 0.00349 1.93812 A4 1.90854 -0.00009 0.00027 -0.00048 -0.00021 1.90833 A5 1.90854 -0.00009 0.00027 -0.00048 -0.00021 1.90833 A6 1.88155 -0.00065 0.00128 -0.00620 -0.00492 1.87663 A7 2.08112 -0.00112 0.00083 -0.00506 -0.00422 2.07689 A8 2.09479 0.00100 0.00021 0.00356 0.00377 2.09856 A9 2.10728 0.00012 -0.00105 0.00150 0.00045 2.10773 A10 2.07576 -0.00064 0.00024 -0.00261 -0.00237 2.07339 A11 2.13823 0.00104 -0.00151 0.00634 0.00483 2.14305 A12 2.06920 -0.00039 0.00127 -0.00372 -0.00245 2.06674 A13 2.11315 0.00063 -0.00067 0.00313 0.00246 2.11561 A14 2.06690 -0.00056 0.00125 -0.00422 -0.00297 2.06393 A15 2.10314 -0.00007 -0.00058 0.00109 0.00051 2.10365 A16 2.08480 0.00054 -0.00044 0.00249 0.00206 2.08686 A17 2.11551 0.00025 -0.00059 0.00288 0.00229 2.11780 A18 2.08288 -0.00080 0.00102 -0.00537 -0.00435 2.07853 A19 2.10430 -0.00205 0.00098 -0.00770 -0.00671 2.09758 A20 2.04457 0.00105 0.00029 0.00232 0.00261 2.04718 A21 2.13432 0.00100 -0.00127 0.00538 0.00411 2.13843 A22 2.08477 0.00092 -0.00026 0.00388 0.00363 2.08839 A23 2.09635 -0.00038 0.00025 -0.00165 -0.00140 2.09494 A24 2.10207 -0.00054 0.00001 -0.00223 -0.00222 2.09985 A25 2.11016 0.00034 -0.00088 0.00191 0.00102 2.11119 A26 2.09772 0.00028 0.00019 0.00218 0.00237 2.10010 A27 2.07530 -0.00062 0.00069 -0.00409 -0.00340 2.07190 A28 1.91903 0.00080 0.00243 -0.00264 -0.00021 1.91882 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04438 0.00005 -0.00018 0.00098 0.00080 -1.04359 D4 2.09721 0.00005 -0.00018 0.00098 0.00080 2.09801 D5 1.04438 -0.00005 0.00018 -0.00098 -0.00080 1.04359 D6 -2.09721 -0.00005 0.00018 -0.00098 -0.00080 -2.09801 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006122 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.016379 0.001800 NO RMS Displacement 0.003676 0.001200 NO Predicted change in Energy=-1.110383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035782 0.000000 0.070659 2 6 0 0.055818 0.000000 1.588069 3 6 0 1.369507 0.000000 2.293668 4 6 0 1.383093 0.000000 3.694224 5 6 0 2.571446 0.000000 4.398685 6 6 0 3.782635 0.000000 3.705813 7 6 0 3.792627 0.000000 2.311588 8 6 0 2.592254 0.000000 1.616689 9 1 0 2.617850 0.000000 0.534962 10 1 0 4.735885 0.000000 1.775288 11 8 0 4.926551 0.000000 4.446791 12 1 0 5.695708 0.000000 3.864525 13 1 0 2.584314 0.000000 5.480974 14 1 0 0.434799 0.000000 4.215773 15 8 0 -0.987424 0.000000 2.214791 16 1 0 -1.000010 0.000000 -0.261198 17 1 0 0.543841 0.881674 -0.328650 18 1 0 0.543841 -0.881674 -0.328650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517542 0.000000 3 C 2.592411 1.491191 0.000000 4 C 3.865937 2.489488 1.400622 0.000000 5 C 5.016114 3.771995 2.423995 1.381465 0.000000 6 C 5.220465 4.286491 2.795950 2.399569 1.395367 7 C 4.374431 3.806208 2.423186 2.778045 2.418110 8 C 2.987601 2.536598 1.397645 2.403794 2.782074 9 H 2.623481 2.770026 2.156712 3.391985 3.864002 10 H 4.999673 4.683810 3.406055 3.863098 3.401030 11 O 6.562786 5.647684 4.157944 3.622492 2.355596 12 H 6.813823 6.081991 4.602565 4.315976 3.169597 13 H 5.980512 4.641982 3.410964 2.152999 1.082365 14 H 4.164275 2.654893 2.137328 1.082255 2.144462 15 O 2.375763 1.217019 2.358251 2.794293 4.175518 16 H 1.087655 2.129451 3.484530 4.617850 5.871099 17 H 1.093124 2.165486 2.887148 4.203000 5.218834 18 H 1.093124 2.165486 2.887148 4.203000 5.218834 6 7 8 9 10 6 C 0.000000 7 C 1.394262 0.000000 8 C 2.404464 1.387003 0.000000 9 H 3.378021 2.129906 1.082030 0.000000 10 H 2.153047 1.085059 2.149489 2.454482 0.000000 11 O 1.362935 2.417618 3.668572 4.542302 2.678299 12 H 1.919646 2.456284 3.831996 4.534225 2.299168 13 H 2.141767 3.391906 3.864293 4.946126 4.285016 14 H 3.386453 3.860173 3.377848 4.279496 4.945231 15 O 4.997660 4.781031 3.629301 3.977415 5.740159 16 H 6.213764 5.439540 4.053495 3.704427 6.086687 17 H 5.248240 4.278179 2.959339 2.413439 4.772539 18 H 5.248240 4.278179 2.959339 2.413439 4.772539 11 12 13 14 15 11 O 0.000000 12 H 0.964696 0.000000 13 H 2.560391 3.506234 0.000000 14 H 4.497689 5.272622 2.494223 0.000000 15 O 6.321149 6.883740 4.839965 2.454923 0.000000 16 H 7.568969 7.864746 6.769041 4.701271 2.476021 17 H 6.541432 6.700880 6.220338 4.630445 3.096969 18 H 6.541432 6.700880 6.220338 4.630445 3.096969 16 17 18 16 H 0.000000 17 H 1.779150 0.000000 18 H 1.779150 1.763347 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396131 -2.844651 0.000000 2 6 0 -0.046520 -2.150760 0.000000 3 6 0 0.000000 -0.660295 0.000000 4 6 0 1.247865 -0.024234 0.000000 5 6 0 1.349200 1.353510 0.000000 6 6 0 0.189330 2.129237 0.000000 7 6 0 -1.063370 1.517105 0.000000 8 6 0 -1.150790 0.132859 0.000000 9 1 0 -2.130661 -0.326096 0.000000 10 1 0 -1.963707 2.122701 0.000000 11 8 0 0.343154 3.483464 0.000000 12 1 0 -0.520782 3.912711 0.000000 13 1 0 2.312440 1.847152 0.000000 14 1 0 2.137240 -0.640910 0.000000 15 8 0 0.979311 -2.805592 0.000000 16 1 0 -1.231834 -3.919826 0.000000 17 1 0 -1.979955 -2.567664 0.881674 18 1 0 -1.979955 -2.567664 -0.881674 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6859959 0.7899348 0.6531578 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2252323133 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.37D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/401924/Gau-6923.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002537 Ang= -0.29 deg. Initial guess 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') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.263074471 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000217280 0.000000000 0.000152405 2 6 0.000651797 0.000000000 -0.000087505 3 6 -0.000198994 0.000000000 -0.001259319 4 6 0.000488824 0.000000000 0.001109487 5 6 -0.001026383 0.000000000 -0.000023166 6 6 0.001108628 0.000000000 0.000021509 7 6 0.000125015 0.000000000 0.000305319 8 6 -0.000385959 0.000000000 0.000034968 9 1 0.000182027 0.000000000 -0.000150012 10 1 0.000116080 0.000000000 -0.000106395 11 8 0.000146056 0.000000000 -0.000406390 12 1 -0.000224302 0.000000000 0.000278397 13 1 0.000179148 0.000000000 0.000189548 14 1 -0.000138918 0.000000000 -0.000010757 15 8 -0.000770141 0.000000000 0.000162592 16 1 -0.000062828 0.000000000 -0.000176459 17 1 0.000013615 -0.000011743 -0.000017111 18 1 0.000013615 0.000011743 -0.000017111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259319 RMS 0.000367144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001116143 RMS 0.000219213 Search for a local minimum. Step number 4 out of a maximum of 92 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= -1.14D-04 DEPred=-1.11D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 8.4853D-01 7.4623D-02 Trust test= 1.02D+00 RLast= 2.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.01277 Eigenvalues --- 0.01517 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.06960 0.07199 Eigenvalues --- 0.14701 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16097 0.16941 0.21125 0.22039 Eigenvalues --- 0.23078 0.24834 0.24994 0.25159 0.25330 Eigenvalues --- 0.28507 0.29370 0.33401 0.34794 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34821 0.34917 Eigenvalues --- 0.38219 0.38612 0.39748 0.41643 0.41787 Eigenvalues --- 0.47684 0.51358 0.73461 RFO step: Lambda=-1.08645563D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.02099. Iteration 1 RMS(Cart)= 0.00133562 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.79D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86774 0.00007 0.00000 0.00011 0.00012 2.86785 R2 2.05537 0.00011 0.00000 0.00031 0.00031 2.05568 R3 2.06571 0.00001 0.00001 0.00005 0.00006 2.06577 R4 2.06571 0.00001 0.00001 0.00005 0.00006 2.06577 R5 2.81794 0.00031 -0.00013 0.00065 0.00051 2.81845 R6 2.29983 0.00074 0.00005 0.00085 0.00090 2.30073 R7 2.64679 0.00112 0.00002 0.00264 0.00266 2.64945 R8 2.64117 0.00018 -0.00007 0.00018 0.00011 2.64128 R9 2.61059 -0.00005 -0.00014 -0.00055 -0.00069 2.60990 R10 2.04517 0.00012 0.00000 0.00030 0.00030 2.04547 R11 2.63686 0.00075 0.00009 0.00177 0.00186 2.63872 R12 2.04537 0.00019 0.00000 0.00053 0.00054 2.04591 R13 2.63477 0.00005 0.00005 -0.00001 0.00004 2.63482 R14 2.57557 -0.00013 0.00016 -0.00068 -0.00052 2.57505 R15 2.62106 0.00055 -0.00007 0.00100 0.00093 2.62198 R16 2.05046 0.00015 0.00000 0.00042 0.00042 2.05088 R17 2.04474 0.00015 0.00000 0.00040 0.00040 2.04514 R18 1.82301 -0.00035 0.00025 -0.00086 -0.00060 1.82241 A1 1.89406 0.00023 -0.00004 0.00157 0.00154 1.89559 A2 1.93812 -0.00002 0.00007 -0.00008 -0.00001 1.93811 A3 1.93812 -0.00002 0.00007 -0.00008 -0.00001 1.93811 A4 1.90833 -0.00008 0.00000 -0.00031 -0.00031 1.90802 A5 1.90833 -0.00008 0.00000 -0.00031 -0.00031 1.90802 A6 1.87663 -0.00004 -0.00010 -0.00082 -0.00093 1.87570 A7 2.07689 0.00006 -0.00009 0.00008 -0.00001 2.07688 A8 2.09856 -0.00033 0.00008 -0.00119 -0.00111 2.09745 A9 2.10773 0.00027 0.00001 0.00111 0.00112 2.10885 A10 2.07339 0.00005 -0.00005 0.00005 0.00000 2.07339 A11 2.14305 0.00031 0.00010 0.00151 0.00161 2.14466 A12 2.06674 -0.00036 -0.00005 -0.00155 -0.00161 2.06514 A13 2.11561 0.00014 0.00005 0.00079 0.00084 2.11645 A14 2.06393 -0.00015 -0.00006 -0.00098 -0.00105 2.06288 A15 2.10365 0.00001 0.00001 0.00020 0.00021 2.10386 A16 2.08686 0.00011 0.00004 0.00047 0.00051 2.08737 A17 2.11780 0.00012 0.00005 0.00103 0.00107 2.11887 A18 2.07853 -0.00023 -0.00009 -0.00149 -0.00158 2.07695 A19 2.09758 -0.00023 -0.00014 -0.00121 -0.00135 2.09623 A20 2.04718 0.00011 0.00005 0.00041 0.00047 2.04764 A21 2.13843 0.00013 0.00009 0.00080 0.00088 2.13931 A22 2.08839 0.00021 0.00008 0.00089 0.00097 2.08936 A23 2.09494 -0.00007 -0.00003 -0.00023 -0.00026 2.09469 A24 2.09985 -0.00014 -0.00005 -0.00066 -0.00071 2.09914 A25 2.11119 0.00014 0.00002 0.00062 0.00064 2.11183 A26 2.10010 0.00012 0.00005 0.00100 0.00105 2.10115 A27 2.07190 -0.00025 -0.00007 -0.00162 -0.00169 2.07021 A28 1.91882 0.00016 0.00000 0.00048 0.00047 1.91929 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04359 0.00004 0.00002 0.00057 0.00059 -1.04300 D4 2.09801 0.00004 0.00002 0.00057 0.00059 2.09860 D5 1.04359 -0.00004 -0.00002 -0.00057 -0.00059 1.04300 D6 -2.09801 -0.00004 -0.00002 -0.00057 -0.00059 -2.09860 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.004955 0.001800 NO RMS Displacement 0.001335 0.001200 NO Predicted change in Energy=-5.492529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033870 0.000000 0.070201 2 6 0 0.054835 0.000000 1.587660 3 6 0 1.369202 0.000000 2.292569 4 6 0 1.383669 0.000000 3.694525 5 6 0 2.571555 0.000000 4.399059 6 6 0 3.784102 0.000000 3.706581 7 6 0 3.793225 0.000000 2.312325 8 6 0 2.592669 0.000000 1.616768 9 1 0 2.620472 0.000000 0.534882 10 1 0 4.736479 0.000000 1.775570 11 8 0 4.927594 0.000000 4.447706 12 1 0 5.696924 0.000000 3.866196 13 1 0 2.585353 0.000000 5.481620 14 1 0 0.435012 0.000000 4.215746 15 8 0 -0.989125 0.000000 2.214111 16 1 0 -1.001772 0.000000 -0.262667 17 1 0 0.542224 0.881400 -0.329426 18 1 0 0.542224 -0.881400 -0.329426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517603 0.000000 3 C 2.592688 1.491462 0.000000 4 C 3.867516 2.490920 1.402030 0.000000 5 C 5.017854 3.773307 2.425480 1.381101 0.000000 6 C 5.223743 4.289202 2.798423 2.400463 1.396352 7 C 4.377199 3.807978 2.424103 2.777847 2.418044 8 C 2.989869 2.538000 1.397704 2.403904 2.782371 9 H 2.628010 2.773235 2.157577 3.393085 3.864487 10 H 5.002280 4.685413 3.406734 3.863123 3.401411 11 O 6.565903 5.650101 4.160140 3.623076 2.356541 12 H 6.817606 6.084809 4.604941 4.316670 3.170469 13 H 5.982768 4.643969 3.413073 2.153544 1.082649 14 H 4.164908 2.655442 2.138065 1.082415 2.144392 15 O 2.375472 1.217495 2.359632 2.796744 4.177612 16 H 1.087822 2.130757 3.485793 4.620573 5.873700 17 H 1.093157 2.165555 2.887147 4.204411 5.220500 18 H 1.093157 2.165555 2.887147 4.204411 5.220500 6 7 8 9 10 6 C 0.000000 7 C 1.394285 0.000000 8 C 2.405583 1.387493 0.000000 9 H 3.378418 2.129473 1.082243 0.000000 10 H 2.153097 1.085281 2.149684 2.452915 0.000000 11 O 1.362659 2.417983 3.669617 4.542357 2.678963 12 H 1.919470 2.457353 3.833579 4.534558 2.300690 13 H 2.141907 3.391664 3.864859 4.946863 4.285108 14 H 3.387573 3.860130 3.377894 4.280770 4.945410 15 O 5.001116 4.783359 3.631262 3.981080 5.742374 16 H 6.217678 5.442663 4.056141 3.709007 6.089493 17 H 5.251284 4.280739 2.961226 2.417231 4.774897 18 H 5.251284 4.280739 2.961226 2.417231 4.774897 11 12 13 14 15 11 O 0.000000 12 H 0.964377 0.000000 13 H 2.560287 3.505919 0.000000 14 H 4.498565 5.273509 2.495276 0.000000 15 O 6.324280 6.887136 4.842882 2.456565 0.000000 16 H 7.572648 7.868929 6.772318 4.703247 2.476810 17 H 6.544411 6.704554 6.222499 4.631085 3.097011 18 H 6.544411 6.704554 6.222499 4.631085 3.097011 16 17 18 16 H 0.000000 17 H 1.779114 0.000000 18 H 1.779114 1.762801 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391811 -2.848458 0.000000 2 6 0 -0.043535 -2.151845 0.000000 3 6 0 0.000000 -0.661019 0.000000 4 6 0 1.247841 -0.021815 0.000000 5 6 0 1.347540 1.355684 0.000000 6 6 0 0.186342 2.131193 0.000000 7 6 0 -1.065148 1.516535 0.000000 8 6 0 -1.151155 0.131710 0.000000 9 1 0 -2.131518 -0.326699 0.000000 10 1 0 -1.966729 2.120674 0.000000 11 8 0 0.338610 3.485318 0.000000 12 1 0 -0.525320 3.913860 0.000000 13 1 0 2.309924 1.851614 0.000000 14 1 0 2.137938 -0.637728 0.000000 15 8 0 0.983282 -2.806018 0.000000 16 1 0 -1.226996 -3.923722 0.000000 17 1 0 -1.976434 -2.572159 0.881400 18 1 0 -1.976434 -2.572159 -0.881400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6860394 0.7890786 0.6525720 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.0727731103 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.37D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/401924/Gau-6923.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000691 Ang= -0.08 deg. Initial guess 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') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.263080875 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000030211 0.000000000 0.000027316 2 6 0.000079206 0.000000000 -0.000034283 3 6 0.000007054 0.000000000 -0.000240178 4 6 0.000063109 0.000000000 0.000246703 5 6 -0.000192369 0.000000000 0.000002789 6 6 0.000216896 0.000000000 -0.000117881 7 6 0.000190229 0.000000000 0.000262723 8 6 -0.000301579 0.000000000 -0.000028471 9 1 0.000036728 0.000000000 -0.000041446 10 1 -0.000008283 0.000000000 -0.000047974 11 8 -0.000123148 0.000000000 -0.000157049 12 1 0.000009351 0.000000000 0.000051734 13 1 0.000027118 0.000000000 0.000015772 14 1 -0.000033132 0.000000000 -0.000011365 15 8 0.000029207 0.000000000 0.000055445 16 1 0.000019446 0.000000000 -0.000004913 17 1 0.000005188 0.000016280 0.000010540 18 1 0.000005188 -0.000016280 0.000010540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301579 RMS 0.000094476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179568 RMS 0.000049045 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.40D-06 DEPred=-5.49D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-03 DXNew= 8.4853D-01 1.9344D-02 Trust test= 1.17D+00 RLast= 6.45D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.01276 Eigenvalues --- 0.01517 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.06920 0.07187 Eigenvalues --- 0.13676 0.15886 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.16093 0.16831 0.21272 0.22041 Eigenvalues --- 0.23138 0.24843 0.24990 0.25130 0.25849 Eigenvalues --- 0.28538 0.30035 0.33130 0.34735 0.34811 Eigenvalues --- 0.34813 0.34813 0.34816 0.34826 0.35067 Eigenvalues --- 0.37105 0.38302 0.38629 0.41723 0.42034 Eigenvalues --- 0.48090 0.50710 0.74392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.74804249D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09924 -0.09924 Iteration 1 RMS(Cart)= 0.00025574 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.60D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86785 -0.00003 0.00001 -0.00014 -0.00012 2.86773 R2 2.05568 -0.00002 0.00003 -0.00007 -0.00004 2.05564 R3 2.06577 0.00001 0.00001 0.00005 0.00006 2.06582 R4 2.06577 0.00001 0.00001 0.00005 0.00006 2.06582 R5 2.81845 -0.00013 0.00005 -0.00060 -0.00055 2.81791 R6 2.30073 0.00000 0.00009 -0.00005 0.00004 2.30078 R7 2.64945 0.00017 0.00026 0.00036 0.00062 2.65008 R8 2.64128 -0.00010 0.00001 -0.00032 -0.00030 2.64097 R9 2.60990 -0.00007 -0.00007 -0.00024 -0.00031 2.60959 R10 2.04547 0.00002 0.00003 0.00007 0.00009 2.04556 R11 2.63872 0.00015 0.00018 0.00036 0.00054 2.63927 R12 2.04591 0.00002 0.00005 0.00003 0.00008 2.04599 R13 2.63482 -0.00013 0.00000 -0.00033 -0.00033 2.63449 R14 2.57505 -0.00015 -0.00005 -0.00050 -0.00055 2.57450 R15 2.62198 0.00018 0.00009 0.00039 0.00048 2.62246 R16 2.05088 0.00002 0.00004 0.00003 0.00008 2.05096 R17 2.04514 0.00004 0.00004 0.00011 0.00015 2.04530 R18 1.82241 -0.00003 -0.00006 0.00002 -0.00004 1.82237 A1 1.89559 0.00003 0.00015 0.00017 0.00032 1.89592 A2 1.93811 -0.00002 0.00000 -0.00013 -0.00013 1.93798 A3 1.93811 -0.00002 0.00000 -0.00013 -0.00013 1.93798 A4 1.90802 0.00000 -0.00003 0.00003 0.00000 1.90802 A5 1.90802 0.00000 -0.00003 0.00003 0.00000 1.90802 A6 1.87570 0.00002 -0.00009 0.00002 -0.00007 1.87563 A7 2.07688 -0.00002 0.00000 -0.00013 -0.00013 2.07675 A8 2.09745 0.00008 -0.00011 0.00042 0.00031 2.09776 A9 2.10885 -0.00006 0.00011 -0.00029 -0.00018 2.10867 A10 2.07339 -0.00001 0.00000 -0.00009 -0.00009 2.07330 A11 2.14466 -0.00001 0.00016 -0.00006 0.00010 2.14476 A12 2.06514 0.00003 -0.00016 0.00015 -0.00001 2.06513 A13 2.11645 -0.00004 0.00008 -0.00017 -0.00009 2.11636 A14 2.06288 -0.00001 -0.00010 -0.00012 -0.00023 2.06266 A15 2.10386 0.00005 0.00002 0.00029 0.00031 2.10417 A16 2.08737 0.00001 0.00005 0.00005 0.00010 2.08747 A17 2.11887 0.00002 0.00011 0.00013 0.00023 2.11911 A18 2.07695 -0.00003 -0.00016 -0.00018 -0.00033 2.07661 A19 2.09623 0.00002 -0.00013 0.00006 -0.00007 2.09616 A20 2.04764 -0.00004 0.00005 -0.00014 -0.00009 2.04755 A21 2.13931 0.00001 0.00009 0.00008 0.00016 2.13947 A22 2.08936 -0.00001 0.00010 -0.00006 0.00004 2.08940 A23 2.09469 0.00005 -0.00003 0.00032 0.00030 2.09499 A24 2.09914 -0.00004 -0.00007 -0.00026 -0.00033 2.09880 A25 2.11183 -0.00001 0.00006 -0.00003 0.00003 2.11186 A26 2.10115 0.00004 0.00010 0.00026 0.00036 2.10151 A27 2.07021 -0.00004 -0.00017 -0.00023 -0.00039 2.06982 A28 1.91929 0.00009 0.00005 0.00062 0.00066 1.91996 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04300 0.00001 0.00006 0.00007 0.00013 -1.04287 D4 2.09860 0.00001 0.00006 0.00007 0.00013 2.09873 D5 1.04300 -0.00001 -0.00006 -0.00007 -0.00013 1.04287 D6 -2.09860 -0.00001 -0.00006 -0.00007 -0.00013 -2.09873 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-3.760245D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5176 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4915 -DE/DX = -0.0001 ! ! R6 R(2,15) 1.2175 -DE/DX = 0.0 ! ! R7 R(3,4) 1.402 -DE/DX = 0.0002 ! ! R8 R(3,8) 1.3977 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3811 -DE/DX = -0.0001 ! ! R10 R(4,14) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3964 -DE/DX = 0.0001 ! ! R12 R(5,13) 1.0826 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3943 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.3627 -DE/DX = -0.0002 ! ! R15 R(7,8) 1.3875 -DE/DX = 0.0002 ! ! R16 R(7,10) 1.0853 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R18 R(11,12) 0.9644 -DE/DX = 0.0 ! ! A1 A(2,1,16) 108.6096 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.0457 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.0457 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.3212 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.3212 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.4698 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9967 -DE/DX = 0.0 ! ! A8 A(1,2,15) 120.1752 -DE/DX = 0.0001 ! ! A9 A(3,2,15) 120.8281 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 118.7964 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.8801 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.3235 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2634 -DE/DX = 0.0 ! ! A14 A(3,4,14) 118.1945 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.5421 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5974 -DE/DX = 0.0 ! ! A17 A(4,5,13) 121.4024 -DE/DX = 0.0 ! ! A18 A(6,5,13) 119.0002 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1053 -DE/DX = 0.0 ! ! A20 A(5,6,11) 117.3213 -DE/DX = 0.0 ! ! A21 A(7,6,11) 122.5734 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.7115 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0168 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.2717 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.9988 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.3869 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.6143 -DE/DX = 0.0 ! ! A28 A(6,11,12) 109.9673 -DE/DX = 0.0001 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -59.7593 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) 120.2407 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.7593 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -120.2407 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(15,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(15,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,14) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,14) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) 180.0 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(13,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(13,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,11,12) 180.0 -DE/DX = 0.0 ! ! D32 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033870 0.000000 0.070201 2 6 0 0.054835 0.000000 1.587660 3 6 0 1.369202 0.000000 2.292569 4 6 0 1.383669 0.000000 3.694525 5 6 0 2.571555 0.000000 4.399059 6 6 0 3.784102 0.000000 3.706581 7 6 0 3.793225 0.000000 2.312325 8 6 0 2.592669 0.000000 1.616768 9 1 0 2.620472 0.000000 0.534882 10 1 0 4.736479 0.000000 1.775570 11 8 0 4.927594 0.000000 4.447706 12 1 0 5.696924 0.000000 3.866196 13 1 0 2.585353 0.000000 5.481620 14 1 0 0.435012 0.000000 4.215746 15 8 0 -0.989125 0.000000 2.214111 16 1 0 -1.001772 0.000000 -0.262667 17 1 0 0.542224 0.881400 -0.329426 18 1 0 0.542224 -0.881400 -0.329426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517603 0.000000 3 C 2.592688 1.491462 0.000000 4 C 3.867516 2.490920 1.402030 0.000000 5 C 5.017854 3.773307 2.425480 1.381101 0.000000 6 C 5.223743 4.289202 2.798423 2.400463 1.396352 7 C 4.377199 3.807978 2.424103 2.777847 2.418044 8 C 2.989869 2.538000 1.397704 2.403904 2.782371 9 H 2.628010 2.773235 2.157577 3.393085 3.864487 10 H 5.002280 4.685413 3.406734 3.863123 3.401411 11 O 6.565903 5.650101 4.160140 3.623076 2.356541 12 H 6.817606 6.084809 4.604941 4.316670 3.170469 13 H 5.982768 4.643969 3.413073 2.153544 1.082649 14 H 4.164908 2.655442 2.138065 1.082415 2.144392 15 O 2.375472 1.217495 2.359632 2.796744 4.177612 16 H 1.087822 2.130757 3.485793 4.620573 5.873700 17 H 1.093157 2.165555 2.887147 4.204411 5.220500 18 H 1.093157 2.165555 2.887147 4.204411 5.220500 6 7 8 9 10 6 C 0.000000 7 C 1.394285 0.000000 8 C 2.405583 1.387493 0.000000 9 H 3.378418 2.129473 1.082243 0.000000 10 H 2.153097 1.085281 2.149684 2.452915 0.000000 11 O 1.362659 2.417983 3.669617 4.542357 2.678963 12 H 1.919470 2.457353 3.833579 4.534558 2.300690 13 H 2.141907 3.391664 3.864859 4.946863 4.285108 14 H 3.387573 3.860130 3.377894 4.280770 4.945410 15 O 5.001116 4.783359 3.631262 3.981080 5.742374 16 H 6.217678 5.442663 4.056141 3.709007 6.089493 17 H 5.251284 4.280739 2.961226 2.417231 4.774897 18 H 5.251284 4.280739 2.961226 2.417231 4.774897 11 12 13 14 15 11 O 0.000000 12 H 0.964377 0.000000 13 H 2.560287 3.505919 0.000000 14 H 4.498565 5.273509 2.495276 0.000000 15 O 6.324280 6.887136 4.842882 2.456565 0.000000 16 H 7.572648 7.868929 6.772318 4.703247 2.476810 17 H 6.544411 6.704554 6.222499 4.631085 3.097011 18 H 6.544411 6.704554 6.222499 4.631085 3.097011 16 17 18 16 H 0.000000 17 H 1.779114 0.000000 18 H 1.779114 1.762801 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391811 -2.848458 0.000000 2 6 0 -0.043535 -2.151845 0.000000 3 6 0 0.000000 -0.661019 0.000000 4 6 0 1.247841 -0.021815 0.000000 5 6 0 1.347540 1.355684 0.000000 6 6 0 0.186342 2.131193 0.000000 7 6 0 -1.065148 1.516535 0.000000 8 6 0 -1.151155 0.131710 0.000000 9 1 0 -2.131518 -0.326699 0.000000 10 1 0 -1.966729 2.120674 0.000000 11 8 0 0.338610 3.485318 0.000000 12 1 0 -0.525320 3.913860 0.000000 13 1 0 2.309924 1.851614 0.000000 14 1 0 2.137938 -0.637728 0.000000 15 8 0 0.983282 -2.806018 0.000000 16 1 0 -1.226996 -3.923722 0.000000 17 1 0 -1.976434 -2.572159 0.881400 18 1 0 -1.976434 -2.572159 -0.881400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6860394 0.7890786 0.6525720 ********************************************************************** 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') (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') (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 -- -19.17729 -19.10846 -10.26201 -10.25790 -10.19838 Alpha occ. eigenvalues -- -10.19239 -10.18904 -10.18696 -10.18478 -10.17495 Alpha occ. eigenvalues -- -1.08778 -1.04282 -0.87565 -0.78172 -0.76985 Alpha occ. eigenvalues -- -0.73789 -0.65172 -0.63566 -0.56831 -0.56667 Alpha occ. eigenvalues -- -0.50067 -0.48871 -0.46479 -0.45057 -0.44464 Alpha occ. eigenvalues -- -0.43531 -0.43275 -0.42064 -0.40053 -0.38574 Alpha occ. eigenvalues -- -0.37730 -0.35882 -0.34728 -0.27660 -0.25678 Alpha occ. eigenvalues -- -0.24811 Alpha virt. eigenvalues -- -0.06151 -0.03103 -0.01541 0.00094 0.02238 Alpha virt. eigenvalues -- 0.02647 0.02692 0.04309 0.04493 0.04821 Alpha virt. eigenvalues -- 0.06348 0.07143 0.07370 0.07908 0.07963 Alpha virt. eigenvalues -- 0.09626 0.09924 0.10749 0.11474 0.12849 Alpha virt. eigenvalues -- 0.13375 0.13473 0.13760 0.14839 0.15332 Alpha virt. eigenvalues -- 0.16042 0.16467 0.16621 0.16790 0.17527 Alpha virt. eigenvalues -- 0.18622 0.19682 0.20028 0.20797 0.20918 Alpha virt. eigenvalues -- 0.21539 0.22425 0.22751 0.23058 0.24126 Alpha virt. eigenvalues -- 0.24586 0.24643 0.24855 0.25806 0.26299 Alpha virt. eigenvalues -- 0.27747 0.27763 0.29329 0.30514 0.30870 Alpha virt. eigenvalues -- 0.31565 0.32744 0.33676 0.34827 0.35592 Alpha virt. eigenvalues -- 0.36987 0.37747 0.39482 0.41620 0.42364 Alpha virt. eigenvalues -- 0.45891 0.46880 0.47483 0.47866 0.49727 Alpha virt. eigenvalues -- 0.51338 0.51720 0.52555 0.53033 0.54388 Alpha virt. eigenvalues -- 0.54594 0.54743 0.55627 0.56640 0.59417 Alpha virt. eigenvalues -- 0.59434 0.60372 0.60681 0.61599 0.61779 Alpha virt. eigenvalues -- 0.64542 0.64935 0.65927 0.67620 0.68009 Alpha virt. eigenvalues -- 0.68893 0.69595 0.70307 0.71475 0.72130 Alpha virt. eigenvalues -- 0.75206 0.75279 0.76147 0.76882 0.77019 Alpha virt. eigenvalues -- 0.79951 0.82103 0.82377 0.83470 0.83527 Alpha virt. eigenvalues -- 0.84149 0.85655 0.86587 0.86850 0.90700 Alpha virt. eigenvalues -- 0.97039 0.98186 1.00185 1.00997 1.03182 Alpha virt. eigenvalues -- 1.04306 1.04852 1.05598 1.08513 1.09203 Alpha virt. eigenvalues -- 1.11098 1.12537 1.14016 1.14928 1.15888 Alpha virt. eigenvalues -- 1.16811 1.17825 1.19997 1.20590 1.22546 Alpha virt. eigenvalues -- 1.23642 1.26256 1.29015 1.29305 1.30488 Alpha virt. eigenvalues -- 1.32495 1.33417 1.33601 1.34266 1.36320 Alpha virt. eigenvalues -- 1.37142 1.41236 1.44610 1.48740 1.49510 Alpha virt. eigenvalues -- 1.51725 1.55983 1.56605 1.60924 1.62453 Alpha virt. eigenvalues -- 1.64438 1.66234 1.68716 1.70070 1.70870 Alpha virt. eigenvalues -- 1.73388 1.76916 1.77279 1.77892 1.82081 Alpha virt. eigenvalues -- 1.83235 1.89061 1.92322 1.94484 1.97660 Alpha virt. eigenvalues -- 1.98028 1.99358 2.01167 2.09250 2.09741 Alpha virt. eigenvalues -- 2.17734 2.20041 2.24113 2.24925 2.29375 Alpha virt. eigenvalues -- 2.32906 2.34527 2.36026 2.37996 2.41734 Alpha virt. eigenvalues -- 2.48955 2.55861 2.57669 2.59972 2.61552 Alpha virt. eigenvalues -- 2.62846 2.64602 2.65101 2.67533 2.71918 Alpha virt. eigenvalues -- 2.74417 2.75787 2.77223 2.78846 2.80212 Alpha virt. eigenvalues -- 2.82927 2.85670 2.86734 2.92122 2.93280 Alpha virt. eigenvalues -- 2.96336 3.03160 3.05705 3.05963 3.08993 Alpha virt. eigenvalues -- 3.09952 3.11098 3.11525 3.15493 3.18795 Alpha virt. eigenvalues -- 3.20070 3.27317 3.27662 3.28985 3.30004 Alpha virt. eigenvalues -- 3.33202 3.36171 3.36355 3.36365 3.38411 Alpha virt. eigenvalues -- 3.40489 3.42830 3.45040 3.46898 3.47066 Alpha virt. eigenvalues -- 3.48206 3.53758 3.54974 3.56288 3.57328 Alpha virt. eigenvalues -- 3.58694 3.60044 3.61176 3.63546 3.64461 Alpha virt. eigenvalues -- 3.65616 3.69147 3.70069 3.72982 3.76879 Alpha virt. eigenvalues -- 3.77529 3.81554 3.82168 3.88273 3.91932 Alpha virt. eigenvalues -- 3.94321 3.96099 4.03264 4.04749 4.08020 Alpha virt. eigenvalues -- 4.11452 4.15966 4.19508 4.30056 4.36127 Alpha virt. eigenvalues -- 4.47596 4.53478 4.67242 4.80835 4.89432 Alpha virt. eigenvalues -- 4.98851 5.08507 5.27065 5.39800 5.55335 Alpha virt. eigenvalues -- 5.96135 6.05712 6.81855 6.82189 6.88104 Alpha virt. eigenvalues -- 6.92962 7.01342 7.05830 7.25341 7.27007 Alpha virt. eigenvalues -- 7.30666 7.32036 23.67490 23.94003 23.99663 Alpha virt. eigenvalues -- 24.02875 24.08185 24.13834 24.16772 24.19543 Alpha virt. eigenvalues -- 49.97116 50.05741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.575555 -0.124989 -0.029512 -0.060945 -0.016783 0.010530 2 C -0.124989 6.008693 -0.693952 -0.281462 0.320349 -0.178064 3 C -0.029512 -0.693952 6.690032 0.065880 -0.064016 -0.531167 4 C -0.060945 -0.281462 0.065880 6.478107 -0.101223 0.357688 5 C -0.016783 0.320349 -0.064016 -0.101223 6.482399 -0.252632 6 C 0.010530 -0.178064 -0.531167 0.357688 -0.252632 5.560655 7 C -0.047498 0.304440 0.112875 -0.584489 0.207702 -0.120502 8 C 0.025422 0.002770 -0.267739 -0.232772 -0.913153 0.848109 9 H -0.016747 0.017131 -0.097151 0.015402 -0.001883 0.026383 10 H 0.001219 0.003498 0.048458 0.002240 -0.023074 -0.159455 11 O -0.000249 0.001539 0.006191 -0.022601 -0.262161 0.422745 12 H 0.000058 0.002208 0.010502 0.005434 0.072835 -0.014093 13 H -0.000152 0.002418 0.024415 -0.101113 0.495129 -0.081093 14 H 0.005535 0.003199 -0.077185 0.458839 -0.082797 0.026299 15 O -0.016777 0.292834 -0.139884 0.127561 0.047295 0.003721 16 H 0.438592 -0.044636 -0.005163 -0.001792 0.001834 -0.000762 17 H 0.386100 -0.022585 -0.013160 0.004568 0.001276 -0.000233 18 H 0.386100 -0.022585 -0.013160 0.004568 0.001276 -0.000233 7 8 9 10 11 12 1 C -0.047498 0.025422 -0.016747 0.001219 -0.000249 0.000058 2 C 0.304440 0.002770 0.017131 0.003498 0.001539 0.002208 3 C 0.112875 -0.267739 -0.097151 0.048458 0.006191 0.010502 4 C -0.584489 -0.232772 0.015402 0.002240 -0.022601 0.005434 5 C 0.207702 -0.913153 -0.001883 -0.023074 -0.262161 0.072835 6 C -0.120502 0.848109 0.026383 -0.159455 0.422745 -0.014093 7 C 6.865037 -1.000192 0.008267 0.449812 -0.097364 -0.048335 8 C -1.000192 8.336376 0.374607 0.012467 0.032252 -0.034650 9 H 0.008267 0.374607 0.586833 -0.006610 -0.000606 -0.000102 10 H 0.449812 0.012467 -0.006610 0.596096 -0.008607 0.011379 11 O -0.097364 0.032252 -0.000606 -0.008607 8.098236 0.250527 12 H -0.048335 -0.034650 -0.000102 0.011379 0.250527 0.471143 13 H 0.030651 -0.025364 0.000117 -0.000349 0.002588 -0.000358 14 H -0.006407 0.010805 -0.000416 0.000092 -0.000552 0.000050 15 O 0.000136 -0.150182 0.000325 0.000025 -0.000032 0.000001 16 H 0.000200 -0.007842 0.000081 -0.000001 0.000000 0.000000 17 H 0.014887 -0.005895 -0.000789 -0.000005 0.000003 0.000000 18 H 0.014887 -0.005895 -0.000789 -0.000005 0.000003 0.000000 13 14 15 16 17 18 1 C -0.000152 0.005535 -0.016777 0.438592 0.386100 0.386100 2 C 0.002418 0.003199 0.292834 -0.044636 -0.022585 -0.022585 3 C 0.024415 -0.077185 -0.139884 -0.005163 -0.013160 -0.013160 4 C -0.101113 0.458839 0.127561 -0.001792 0.004568 0.004568 5 C 0.495129 -0.082797 0.047295 0.001834 0.001276 0.001276 6 C -0.081093 0.026299 0.003721 -0.000762 -0.000233 -0.000233 7 C 0.030651 -0.006407 0.000136 0.000200 0.014887 0.014887 8 C -0.025364 0.010805 -0.150182 -0.007842 -0.005895 -0.005895 9 H 0.000117 -0.000416 0.000325 0.000081 -0.000789 -0.000789 10 H -0.000349 0.000092 0.000025 -0.000001 -0.000005 -0.000005 11 O 0.002588 -0.000552 -0.000032 0.000000 0.000003 0.000003 12 H -0.000358 0.000050 0.000001 0.000000 0.000000 0.000000 13 H 0.559186 -0.005515 0.000231 -0.000001 -0.000001 -0.000001 14 H -0.005515 0.530752 0.007618 -0.000022 0.000008 0.000008 15 O 0.000231 0.007618 8.291764 0.003809 0.002438 0.002438 16 H -0.000001 -0.000022 0.003809 0.508167 -0.021672 -0.021672 17 H -0.000001 0.000008 0.002438 -0.021672 0.553646 -0.035186 18 H -0.000001 0.000008 0.002438 -0.021672 -0.035186 0.553646 Mulliken charges: 1 1 C -0.515460 2 C 0.409193 3 C 0.973735 4 C -0.133890 5 C 0.087630 6 C 0.082104 7 C -0.104107 8 C -0.999124 9 H 0.095948 10 H 0.072821 11 O -0.421914 12 H 0.273400 13 H 0.099213 14 H 0.129690 15 O -0.473322 16 H 0.150879 17 H 0.136602 18 H 0.136602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.091376 2 C 0.409193 3 C 0.973735 4 C -0.004200 5 C 0.186842 6 C 0.082104 7 C -0.031285 8 C -0.903176 11 O -0.148514 15 O -0.473322 Electronic spatial extent (au): = 1661.9716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5671 Y= 2.7261 Z= 0.0000 Tot= 4.4895 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2992 YY= -60.5252 ZZ= -61.0533 XY= 1.4351 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3267 YY= -1.8993 ZZ= -2.4274 XY= 1.4351 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1583 YYY= 47.5689 ZZZ= 0.0000 XYY= -45.2117 XXY= 11.0758 XXZ= 0.0000 XZZ= 0.1428 YZZ= -3.1181 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.0039 YYYY= -1591.6747 ZZZZ= -73.7939 XXXY= -64.1310 XXXZ= 0.0000 YYYX= -108.9294 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -345.8190 XXZZ= -93.3161 YYZZ= -289.0703 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -22.5540 N-N= 4.840727731103D+02 E-N=-2.042206575897D+03 KE= 4.584386643734D+02 Symmetry A' KE= 4.416221022114D+02 Symmetry A" KE= 1.681656216194D+01 B after Tr= -0.017287 0.000000 0.002498 Rot= 1.000000 0.000000 -0.000442 0.000000 Ang= -0.05 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 O,6,B10,5,A9,4,D8,0 H,11,B11,6,A10,5,D9,0 H,5,B12,6,A11,7,D10,0 H,4,B13,5,A12,6,D11,0 O,2,B14,1,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.51760313 B2=1.49146168 B3=1.40203023 B4=1.38110143 B5=1.39635156 B6=1.39428493 B7=1.39770425 B8=1.08224328 B9=1.08528074 B10=1.36265922 B11=0.96437728 B12=1.08264876 B13=1.08241474 B14=1.21749526 B15=1.08782157 B16=1.09315695 B17=1.09315695 A1=118.99669998 A2=118.79637117 A3=121.26337973 A4=119.59740636 A5=120.10533095 A6=118.3235447 A7=120.38687552 A8=120.01682188 A9=117.32126615 A10=109.9673344 A11=119.00020745 A12=120.54207972 A13=120.17522592 A14=108.60959267 A15=111.04568594 A16=111.04568594 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=180. D14=-59.75927462 D15=59.75927462 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O2\CESCHWARZ\31-Jul -2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H8O2\\0, 1\C,0.0361563787,0.,0.068467621\C,0.0571215556,0.,1.5859259317\C,1.371 4884885,0.,2.2908354974\C,1.3859553693,0.,3.692791088\C,2.5738410281,0 .,4.3973255624\C,3.7863883613,0.,3.7048469471\C,3.7955114058,0.,2.3105 918655\C,2.594954887,0.,1.615034394\H,2.6227581323,0.,0.5331483125\H,4 .7387650135,0.,1.7738359535\O,4.9298797346,0.,4.4459728739\H,5.6992102 777,0.,3.8644627243\H,2.5876388249,0.,5.4798863952\H,0.4372985212,0.,4 .2140125882\O,-0.9868390396,0.,2.2123770397\H,-0.9994857236,0.,-0.2644 005218\H,0.5445104805,0.8814003352,-0.331159302\H,0.5445104805,-0.8814 003352,-0.331159302\\Version=EM64L-G09RevD.01\State=1-A'\HF=-460.26308 09\RMSD=6.774e-09\RMSF=9.448e-05\Dipole=1.5864802,0.,-0.7764751\Quadru pole=-1.3412848,-1.8046962,3.145981,0.,-1.208804,0.\PG=CS [SG(C8H6O2), X(H2)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 40 minutes 43.2 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 18:46:27 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/401924/Gau-6923.chk" ------ C8H8O2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0338702903,0.,0.0702011949 C,0,0.0548354671,0.,1.5876595056 C,0,1.3692024,0.,2.2925690713 C,0,1.3836692809,0.,3.694524662 C,0,2.5715549397,0.,4.3990591364 C,0,3.7841022729,0.,3.706580521 C,0,3.7932253173,0.,2.3123254394 C,0,2.5926687986,0.,1.6167679679 H,0,2.6204720438,0.,0.5348818865 H,0,4.736478925,0.,1.7755695274 O,0,4.9275936462,0.,4.4477064478 H,0,5.6969241893,0.,3.8661962983 H,0,2.5853527364,0.,5.4816199691 H,0,0.4350124328,0.,4.2157461622 O,0,-0.989125128,0.,2.2141106136 H,0,-1.001771812,0.,-0.2626669479 H,0,0.5422243921,0.8814003352,-0.329425728 H,0,0.5422243921,-0.8814003352,-0.329425728 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5176 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0878 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4915 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.2175 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.402 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3977 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3811 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3964 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3943 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.3627 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3875 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0822 calculate D2E/DX2 analytically ! ! R18 R(11,12) 0.9644 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 108.6096 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.0457 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.0457 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 109.3212 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 109.3212 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.4698 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9967 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 120.1752 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.8281 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.7964 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.8801 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.3235 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.2634 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 118.1945 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 120.5421 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5974 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 121.4024 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 119.0002 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1053 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 117.3213 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 122.5734 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.7115 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0168 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.2717 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.9988 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.3869 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.6143 calculate D2E/DX2 analytically ! ! A28 A(6,11,12) 109.9673 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -59.7593 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,15) 120.2407 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 59.7593 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,15) -120.2407 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(15,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(15,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,14) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,13) 180.0 calculate D2E/DX2 analytically ! ! D21 D(14,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(13,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(13,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,11,12) 180.0 calculate D2E/DX2 analytically ! ! D32 D(7,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.033870 0.000000 0.070201 2 6 0 0.054835 0.000000 1.587660 3 6 0 1.369202 0.000000 2.292569 4 6 0 1.383669 0.000000 3.694525 5 6 0 2.571555 0.000000 4.399059 6 6 0 3.784102 0.000000 3.706581 7 6 0 3.793225 0.000000 2.312325 8 6 0 2.592669 0.000000 1.616768 9 1 0 2.620472 0.000000 0.534882 10 1 0 4.736479 0.000000 1.775570 11 8 0 4.927594 0.000000 4.447706 12 1 0 5.696924 0.000000 3.866196 13 1 0 2.585353 0.000000 5.481620 14 1 0 0.435012 0.000000 4.215746 15 8 0 -0.989125 0.000000 2.214111 16 1 0 -1.001772 0.000000 -0.262667 17 1 0 0.542224 0.881400 -0.329426 18 1 0 0.542224 -0.881400 -0.329426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517603 0.000000 3 C 2.592688 1.491462 0.000000 4 C 3.867516 2.490920 1.402030 0.000000 5 C 5.017854 3.773307 2.425480 1.381101 0.000000 6 C 5.223743 4.289202 2.798423 2.400463 1.396352 7 C 4.377199 3.807978 2.424103 2.777847 2.418044 8 C 2.989869 2.538000 1.397704 2.403904 2.782371 9 H 2.628010 2.773235 2.157577 3.393085 3.864487 10 H 5.002280 4.685413 3.406734 3.863123 3.401411 11 O 6.565903 5.650101 4.160140 3.623076 2.356541 12 H 6.817606 6.084809 4.604941 4.316670 3.170469 13 H 5.982768 4.643969 3.413073 2.153544 1.082649 14 H 4.164908 2.655442 2.138065 1.082415 2.144392 15 O 2.375472 1.217495 2.359632 2.796744 4.177612 16 H 1.087822 2.130757 3.485793 4.620573 5.873700 17 H 1.093157 2.165555 2.887147 4.204411 5.220500 18 H 1.093157 2.165555 2.887147 4.204411 5.220500 6 7 8 9 10 6 C 0.000000 7 C 1.394285 0.000000 8 C 2.405583 1.387493 0.000000 9 H 3.378418 2.129473 1.082243 0.000000 10 H 2.153097 1.085281 2.149684 2.452915 0.000000 11 O 1.362659 2.417983 3.669617 4.542357 2.678963 12 H 1.919470 2.457353 3.833579 4.534558 2.300690 13 H 2.141907 3.391664 3.864859 4.946863 4.285108 14 H 3.387573 3.860130 3.377894 4.280770 4.945410 15 O 5.001116 4.783359 3.631262 3.981080 5.742374 16 H 6.217678 5.442663 4.056141 3.709007 6.089493 17 H 5.251284 4.280739 2.961226 2.417231 4.774897 18 H 5.251284 4.280739 2.961226 2.417231 4.774897 11 12 13 14 15 11 O 0.000000 12 H 0.964377 0.000000 13 H 2.560287 3.505919 0.000000 14 H 4.498565 5.273509 2.495276 0.000000 15 O 6.324280 6.887136 4.842882 2.456565 0.000000 16 H 7.572648 7.868929 6.772318 4.703247 2.476810 17 H 6.544411 6.704554 6.222499 4.631085 3.097011 18 H 6.544411 6.704554 6.222499 4.631085 3.097011 16 17 18 16 H 0.000000 17 H 1.779114 0.000000 18 H 1.779114 1.762801 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391811 -2.848458 0.000000 2 6 0 -0.043535 -2.151845 0.000000 3 6 0 0.000000 -0.661019 0.000000 4 6 0 1.247841 -0.021815 0.000000 5 6 0 1.347540 1.355684 0.000000 6 6 0 0.186342 2.131193 0.000000 7 6 0 -1.065148 1.516535 0.000000 8 6 0 -1.151155 0.131710 0.000000 9 1 0 -2.131518 -0.326699 0.000000 10 1 0 -1.966729 2.120674 0.000000 11 8 0 0.338610 3.485318 0.000000 12 1 0 -0.525320 3.913860 0.000000 13 1 0 2.309924 1.851614 0.000000 14 1 0 2.137938 -0.637728 0.000000 15 8 0 0.983282 -2.806018 0.000000 16 1 0 -1.226996 -3.923722 0.000000 17 1 0 -1.976434 -2.572159 0.881400 18 1 0 -1.976434 -2.572159 -0.881400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6860394 0.7890786 0.6525720 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.0727731103 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.37D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/401924/Gau-6923.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') (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') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.263080875 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 318 NBasis= 318 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 318 NOA= 36 NOB= 36 NVA= 282 NVB= 282 **** Warning!!: The largest alpha MO coefficient is 0.18945813D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 1.88D-14 1.85D-09 XBig12= 1.96D+02 1.08D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.88D-14 1.85D-09 XBig12= 5.40D+01 1.53D+00. 54 vectors produced by pass 2 Test12= 1.88D-14 1.85D-09 XBig12= 6.12D-01 1.12D-01. 54 vectors produced by pass 3 Test12= 1.88D-14 1.85D-09 XBig12= 1.81D-03 5.78D-03. 54 vectors produced by pass 4 Test12= 1.88D-14 1.85D-09 XBig12= 3.92D-06 2.70D-04. 51 vectors produced by pass 5 Test12= 1.88D-14 1.85D-09 XBig12= 6.54D-09 1.04D-05. 19 vectors produced by pass 6 Test12= 1.88D-14 1.85D-09 XBig12= 8.95D-12 3.38D-07. 12 vectors produced by pass 7 Test12= 1.88D-14 1.85D-09 XBig12= 7.01D-13 1.41D-07. 8 vectors produced by pass 8 Test12= 1.88D-14 1.85D-09 XBig12= 1.96D-14 1.75D-08. 2 vectors produced by pass 9 Test12= 1.88D-14 1.85D-09 XBig12= 2.46D-16 2.27D-09. 2 vectors produced by pass 10 Test12= 1.88D-14 1.85D-09 XBig12= 4.11D-16 2.67D-09. 2 vectors produced by pass 11 Test12= 1.88D-14 1.85D-09 XBig12= 3.01D-16 2.46D-09. 2 vectors produced by pass 12 Test12= 1.88D-14 1.85D-09 XBig12= 2.89D-16 2.08D-09. 1 vectors produced by pass 13 Test12= 1.88D-14 1.85D-09 XBig12= 1.83D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 369 with 54 vectors. Isotropic polarizability for W= 0.000000 103.76 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') (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') (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 -- -19.17729 -19.10846 -10.26201 -10.25790 -10.19838 Alpha occ. eigenvalues -- -10.19239 -10.18904 -10.18696 -10.18478 -10.17495 Alpha occ. eigenvalues -- -1.08778 -1.04282 -0.87565 -0.78172 -0.76985 Alpha occ. eigenvalues -- -0.73789 -0.65172 -0.63566 -0.56831 -0.56667 Alpha occ. eigenvalues -- -0.50067 -0.48871 -0.46479 -0.45057 -0.44464 Alpha occ. eigenvalues -- -0.43531 -0.43275 -0.42064 -0.40053 -0.38574 Alpha occ. eigenvalues -- -0.37730 -0.35882 -0.34728 -0.27660 -0.25678 Alpha occ. eigenvalues -- -0.24811 Alpha virt. eigenvalues -- -0.06151 -0.03103 -0.01541 0.00094 0.02238 Alpha virt. eigenvalues -- 0.02647 0.02692 0.04309 0.04493 0.04821 Alpha virt. eigenvalues -- 0.06348 0.07143 0.07370 0.07908 0.07963 Alpha virt. eigenvalues -- 0.09626 0.09924 0.10749 0.11474 0.12849 Alpha virt. eigenvalues -- 0.13375 0.13473 0.13760 0.14839 0.15332 Alpha virt. eigenvalues -- 0.16042 0.16467 0.16621 0.16790 0.17527 Alpha virt. eigenvalues -- 0.18622 0.19682 0.20028 0.20797 0.20918 Alpha virt. eigenvalues -- 0.21539 0.22425 0.22751 0.23058 0.24126 Alpha virt. eigenvalues -- 0.24586 0.24643 0.24855 0.25806 0.26299 Alpha virt. eigenvalues -- 0.27747 0.27763 0.29329 0.30514 0.30870 Alpha virt. eigenvalues -- 0.31565 0.32744 0.33676 0.34827 0.35592 Alpha virt. eigenvalues -- 0.36987 0.37747 0.39482 0.41620 0.42364 Alpha virt. eigenvalues -- 0.45891 0.46880 0.47483 0.47866 0.49727 Alpha virt. eigenvalues -- 0.51338 0.51720 0.52555 0.53033 0.54388 Alpha virt. eigenvalues -- 0.54594 0.54743 0.55627 0.56640 0.59417 Alpha virt. eigenvalues -- 0.59434 0.60372 0.60681 0.61599 0.61779 Alpha virt. eigenvalues -- 0.64542 0.64935 0.65927 0.67620 0.68009 Alpha virt. eigenvalues -- 0.68893 0.69595 0.70307 0.71475 0.72130 Alpha virt. eigenvalues -- 0.75206 0.75279 0.76147 0.76882 0.77019 Alpha virt. eigenvalues -- 0.79951 0.82103 0.82377 0.83470 0.83527 Alpha virt. eigenvalues -- 0.84149 0.85655 0.86587 0.86850 0.90700 Alpha virt. eigenvalues -- 0.97039 0.98186 1.00185 1.00997 1.03182 Alpha virt. eigenvalues -- 1.04306 1.04852 1.05598 1.08513 1.09203 Alpha virt. eigenvalues -- 1.11098 1.12537 1.14016 1.14928 1.15888 Alpha virt. eigenvalues -- 1.16811 1.17825 1.19997 1.20590 1.22546 Alpha virt. eigenvalues -- 1.23642 1.26256 1.29015 1.29305 1.30488 Alpha virt. eigenvalues -- 1.32495 1.33417 1.33601 1.34266 1.36320 Alpha virt. eigenvalues -- 1.37142 1.41236 1.44610 1.48740 1.49510 Alpha virt. eigenvalues -- 1.51725 1.55983 1.56605 1.60924 1.62453 Alpha virt. eigenvalues -- 1.64438 1.66234 1.68716 1.70070 1.70870 Alpha virt. eigenvalues -- 1.73388 1.76916 1.77279 1.77892 1.82081 Alpha virt. eigenvalues -- 1.83235 1.89061 1.92322 1.94484 1.97660 Alpha virt. eigenvalues -- 1.98028 1.99358 2.01167 2.09250 2.09741 Alpha virt. eigenvalues -- 2.17734 2.20041 2.24113 2.24925 2.29375 Alpha virt. eigenvalues -- 2.32906 2.34527 2.36026 2.37996 2.41734 Alpha virt. eigenvalues -- 2.48955 2.55861 2.57669 2.59972 2.61552 Alpha virt. eigenvalues -- 2.62846 2.64602 2.65101 2.67533 2.71918 Alpha virt. eigenvalues -- 2.74417 2.75787 2.77223 2.78846 2.80212 Alpha virt. eigenvalues -- 2.82927 2.85670 2.86734 2.92122 2.93280 Alpha virt. eigenvalues -- 2.96336 3.03160 3.05705 3.05963 3.08993 Alpha virt. eigenvalues -- 3.09952 3.11098 3.11525 3.15493 3.18795 Alpha virt. eigenvalues -- 3.20070 3.27317 3.27662 3.28985 3.30004 Alpha virt. eigenvalues -- 3.33202 3.36171 3.36355 3.36365 3.38411 Alpha virt. eigenvalues -- 3.40489 3.42830 3.45040 3.46898 3.47066 Alpha virt. eigenvalues -- 3.48206 3.53758 3.54974 3.56288 3.57328 Alpha virt. eigenvalues -- 3.58694 3.60044 3.61176 3.63546 3.64461 Alpha virt. eigenvalues -- 3.65616 3.69147 3.70069 3.72982 3.76879 Alpha virt. eigenvalues -- 3.77529 3.81554 3.82168 3.88273 3.91932 Alpha virt. eigenvalues -- 3.94321 3.96099 4.03264 4.04749 4.08020 Alpha virt. eigenvalues -- 4.11452 4.15966 4.19508 4.30056 4.36127 Alpha virt. eigenvalues -- 4.47596 4.53478 4.67242 4.80835 4.89432 Alpha virt. eigenvalues -- 4.98851 5.08506 5.27065 5.39800 5.55335 Alpha virt. eigenvalues -- 5.96135 6.05712 6.81855 6.82189 6.88104 Alpha virt. eigenvalues -- 6.92962 7.01342 7.05830 7.25341 7.27007 Alpha virt. eigenvalues -- 7.30666 7.32036 23.67490 23.94003 23.99663 Alpha virt. eigenvalues -- 24.02875 24.08185 24.13834 24.16772 24.19543 Alpha virt. eigenvalues -- 49.97116 50.05741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.575556 -0.124989 -0.029512 -0.060945 -0.016783 0.010530 2 C -0.124989 6.008694 -0.693952 -0.281462 0.320349 -0.178064 3 C -0.029512 -0.693952 6.690031 0.065880 -0.064016 -0.531167 4 C -0.060945 -0.281462 0.065880 6.478107 -0.101223 0.357688 5 C -0.016783 0.320349 -0.064016 -0.101223 6.482399 -0.252632 6 C 0.010530 -0.178064 -0.531167 0.357688 -0.252632 5.560655 7 C -0.047498 0.304440 0.112875 -0.584489 0.207701 -0.120502 8 C 0.025422 0.002770 -0.267739 -0.232773 -0.913153 0.848109 9 H -0.016747 0.017131 -0.097151 0.015402 -0.001883 0.026383 10 H 0.001219 0.003498 0.048458 0.002240 -0.023074 -0.159455 11 O -0.000249 0.001539 0.006191 -0.022601 -0.262161 0.422745 12 H 0.000058 0.002208 0.010502 0.005434 0.072835 -0.014093 13 H -0.000152 0.002418 0.024415 -0.101113 0.495129 -0.081093 14 H 0.005535 0.003200 -0.077185 0.458839 -0.082797 0.026299 15 O -0.016777 0.292834 -0.139884 0.127561 0.047295 0.003721 16 H 0.438592 -0.044635 -0.005163 -0.001792 0.001834 -0.000762 17 H 0.386100 -0.022585 -0.013160 0.004568 0.001276 -0.000233 18 H 0.386100 -0.022585 -0.013160 0.004568 0.001276 -0.000233 7 8 9 10 11 12 1 C -0.047498 0.025422 -0.016747 0.001219 -0.000249 0.000058 2 C 0.304440 0.002770 0.017131 0.003498 0.001539 0.002208 3 C 0.112875 -0.267739 -0.097151 0.048458 0.006191 0.010502 4 C -0.584489 -0.232773 0.015402 0.002240 -0.022601 0.005434 5 C 0.207701 -0.913153 -0.001883 -0.023074 -0.262161 0.072835 6 C -0.120502 0.848109 0.026383 -0.159455 0.422745 -0.014093 7 C 6.865037 -1.000191 0.008267 0.449812 -0.097364 -0.048335 8 C -1.000191 8.336375 0.374607 0.012467 0.032252 -0.034650 9 H 0.008267 0.374607 0.586834 -0.006610 -0.000606 -0.000102 10 H 0.449812 0.012467 -0.006610 0.596096 -0.008607 0.011379 11 O -0.097364 0.032252 -0.000606 -0.008607 8.098236 0.250527 12 H -0.048335 -0.034650 -0.000102 0.011379 0.250527 0.471143 13 H 0.030651 -0.025364 0.000117 -0.000349 0.002588 -0.000358 14 H -0.006407 0.010805 -0.000416 0.000092 -0.000552 0.000050 15 O 0.000136 -0.150182 0.000325 0.000025 -0.000032 0.000001 16 H 0.000200 -0.007842 0.000081 -0.000001 0.000000 0.000000 17 H 0.014887 -0.005895 -0.000789 -0.000005 0.000003 0.000000 18 H 0.014887 -0.005895 -0.000789 -0.000005 0.000003 0.000000 13 14 15 16 17 18 1 C -0.000152 0.005535 -0.016777 0.438592 0.386100 0.386100 2 C 0.002418 0.003200 0.292834 -0.044635 -0.022585 -0.022585 3 C 0.024415 -0.077185 -0.139884 -0.005163 -0.013160 -0.013160 4 C -0.101113 0.458839 0.127561 -0.001792 0.004568 0.004568 5 C 0.495129 -0.082797 0.047295 0.001834 0.001276 0.001276 6 C -0.081093 0.026299 0.003721 -0.000762 -0.000233 -0.000233 7 C 0.030651 -0.006407 0.000136 0.000200 0.014887 0.014887 8 C -0.025364 0.010805 -0.150182 -0.007842 -0.005895 -0.005895 9 H 0.000117 -0.000416 0.000325 0.000081 -0.000789 -0.000789 10 H -0.000349 0.000092 0.000025 -0.000001 -0.000005 -0.000005 11 O 0.002588 -0.000552 -0.000032 0.000000 0.000003 0.000003 12 H -0.000358 0.000050 0.000001 0.000000 0.000000 0.000000 13 H 0.559186 -0.005515 0.000231 -0.000001 -0.000001 -0.000001 14 H -0.005515 0.530752 0.007618 -0.000022 0.000008 0.000008 15 O 0.000231 0.007618 8.291764 0.003809 0.002438 0.002438 16 H -0.000001 -0.000022 0.003809 0.508167 -0.021672 -0.021672 17 H -0.000001 0.000008 0.002438 -0.021672 0.553646 -0.035186 18 H -0.000001 0.000008 0.002438 -0.021672 -0.035186 0.553646 Mulliken charges: 1 1 C -0.515460 2 C 0.409192 3 C 0.973736 4 C -0.133890 5 C 0.087629 6 C 0.082104 7 C -0.104108 8 C -0.999124 9 H 0.095948 10 H 0.072821 11 O -0.421914 12 H 0.273400 13 H 0.099213 14 H 0.129690 15 O -0.473322 16 H 0.150879 17 H 0.136602 18 H 0.136602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.091376 2 C 0.409192 3 C 0.973736 4 C -0.004200 5 C 0.186842 6 C 0.082104 7 C -0.031286 8 C -0.903176 11 O -0.148514 15 O -0.473322 APT charges: 1 1 C -0.113282 2 C 1.071255 3 C -0.436719 4 C 0.113338 5 C -0.195988 6 C 0.698079 7 C -0.227236 8 C 0.122405 9 H 0.049796 10 H 0.026900 11 O -0.786499 12 H 0.291236 13 H 0.054661 14 H 0.083151 15 O -0.791686 16 H 0.018185 17 H 0.011201 18 H 0.011201 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072695 2 C 1.071255 3 C -0.436719 4 C 0.196489 5 C -0.141326 6 C 0.698079 7 C -0.200335 8 C 0.172201 11 O -0.495263 15 O -0.791686 Electronic spatial extent (au): = 1661.9716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5671 Y= 2.7261 Z= 0.0000 Tot= 4.4895 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2992 YY= -60.5252 ZZ= -61.0533 XY= 1.4351 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3267 YY= -1.8993 ZZ= -2.4274 XY= 1.4351 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1583 YYY= 47.5690 ZZZ= 0.0000 XYY= -45.2117 XXY= 11.0758 XXZ= 0.0000 XZZ= 0.1428 YZZ= -3.1181 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.0038 YYYY= -1591.6747 ZZZZ= -73.7939 XXXY= -64.1310 XXXZ= 0.0000 YYYX= -108.9293 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -345.8190 XXZZ= -93.3161 YYZZ= -289.0703 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -22.5539 N-N= 4.840727731103D+02 E-N=-2.042206577778D+03 KE= 4.584386661603D+02 Symmetry A' KE= 4.416221034369D+02 Symmetry A" KE= 1.681656272346D+01 Exact polarizability: 105.400 1.253 146.728 0.000 0.000 59.162 Approx polarizability: 176.652 -9.751 221.643 0.000 0.000 92.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.9526 -6.4007 -3.2863 -0.0010 -0.0005 -0.0004 Low frequencies --- 60.4692 104.5011 144.0327 Diagonal vibrational polarizability: 2.8692702 24.6554574 41.2623667 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 -- 60.4528 104.4942 144.0268 Red. masses -- 3.9597 6.0454 1.0343 Frc consts -- 0.0085 0.0389 0.0126 IR Inten -- 1.8160 0.0682 0.0271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.29 0.00 0.00 -0.16 0.00 0.00 -0.01 2 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.23 0.00 0.00 0.02 4 6 0.00 0.00 0.13 0.00 0.00 0.26 0.00 0.00 0.00 5 6 0.00 0.00 0.16 0.00 0.00 0.14 0.00 0.00 -0.01 6 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 -0.16 0.00 0.00 0.12 0.00 0.00 0.02 8 6 0.00 0.00 -0.15 0.00 0.00 0.23 0.00 0.00 0.02 9 1 0.00 0.00 -0.27 0.00 0.00 0.27 0.00 0.00 0.03 10 1 0.00 0.00 -0.28 0.00 0.00 0.06 0.00 0.00 0.02 11 8 0.00 0.00 0.03 0.00 0.00 -0.34 0.00 0.00 -0.01 12 1 0.00 0.00 -0.09 0.00 0.00 -0.46 0.00 0.00 0.00 13 1 0.00 0.00 0.29 0.00 0.00 0.10 0.00 0.00 -0.02 14 1 0.00 0.00 0.23 0.00 0.00 0.29 0.00 0.00 -0.01 15 8 0.00 0.00 -0.26 0.00 0.00 -0.22 0.00 0.00 -0.03 16 1 0.00 0.00 0.40 0.00 0.00 -0.37 0.00 0.00 0.52 17 1 0.14 0.13 0.34 -0.01 -0.17 -0.11 -0.29 0.41 -0.33 18 1 -0.14 -0.13 0.34 0.01 0.17 -0.11 0.29 -0.41 -0.33 4 5 6 A' A" A' Frequencies -- 194.6450 280.9515 339.1332 Red. masses -- 4.4983 5.0101 5.3157 Frc consts -- 0.1004 0.2330 0.3602 IR Inten -- 2.4243 1.0502 1.5101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.26 0.00 0.00 0.00 -0.06 -0.01 -0.32 0.00 2 6 0.03 -0.01 0.00 0.00 0.00 0.15 -0.06 -0.14 0.00 3 6 0.19 -0.02 0.00 0.00 0.00 0.33 0.04 -0.03 0.00 4 6 0.15 0.06 0.00 0.00 0.00 0.08 0.01 0.09 0.00 5 6 0.04 0.08 0.00 0.00 0.00 -0.24 0.01 0.13 0.00 6 6 -0.03 0.00 0.00 0.00 0.00 -0.17 0.04 0.19 0.00 7 6 0.03 -0.10 0.00 0.00 0.00 -0.26 0.09 0.09 0.00 8 6 0.14 -0.09 0.00 0.00 0.00 0.09 0.09 0.07 0.00 9 1 0.18 -0.15 0.00 0.00 0.00 0.12 0.07 0.11 0.00 10 1 -0.02 -0.17 0.00 0.00 0.00 -0.42 0.05 0.04 0.00 11 8 -0.20 0.01 0.00 0.00 0.00 0.19 -0.04 0.23 0.00 12 1 -0.25 -0.10 0.00 0.00 0.00 0.45 -0.08 0.15 0.00 13 1 0.00 0.16 0.00 0.00 0.00 -0.35 0.04 0.07 0.00 14 1 0.21 0.14 0.00 0.00 0.00 0.10 0.07 0.16 0.00 15 8 -0.10 -0.20 0.00 0.00 0.00 -0.11 -0.12 -0.24 0.00 16 1 -0.35 0.23 0.00 0.00 0.00 -0.22 0.24 -0.29 0.00 17 1 -0.07 0.38 0.00 -0.12 -0.14 -0.09 -0.07 -0.46 0.00 18 1 -0.07 0.38 0.00 0.12 0.14 -0.09 -0.07 -0.46 0.00 7 8 9 A" A' A" Frequencies -- 352.1655 398.5444 418.7472 Red. masses -- 1.1302 4.4849 2.9583 Frc consts -- 0.0826 0.4197 0.3056 IR Inten -- 105.1980 12.5691 0.6936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.09 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.01 -0.11 0.09 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.02 -0.02 0.04 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.05 -0.06 0.00 0.00 0.00 0.22 5 6 0.00 0.00 -0.03 0.21 -0.05 0.00 0.00 0.00 -0.21 6 6 0.00 0.00 -0.01 0.18 -0.07 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 0.01 0.18 -0.02 0.00 0.00 0.00 0.20 8 6 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.00 -0.20 9 1 0.00 0.00 0.01 -0.01 0.09 0.00 0.00 0.00 -0.48 10 1 0.00 0.00 0.06 0.26 0.10 0.00 0.00 0.00 0.41 11 8 0.00 0.00 0.08 -0.28 -0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.99 -0.47 -0.42 0.00 0.00 0.00 0.14 13 1 0.00 0.00 -0.08 0.26 -0.14 0.00 0.00 0.00 -0.41 14 1 0.00 0.00 -0.02 -0.03 -0.18 0.00 0.00 0.00 0.49 15 8 0.00 0.00 0.00 -0.06 0.18 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.16 -0.06 0.00 0.00 0.00 0.02 17 1 0.00 -0.01 0.00 -0.09 -0.20 0.00 0.03 0.02 0.02 18 1 0.00 0.01 0.00 -0.09 -0.20 0.00 -0.03 -0.02 0.02 10 11 12 A' A" A' Frequencies -- 471.5275 502.2204 577.2140 Red. masses -- 3.6902 2.8074 5.1718 Frc consts -- 0.4834 0.4172 1.0152 IR Inten -- 7.0627 7.8432 30.8300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.00 0.00 0.00 0.00 0.28 0.07 0.00 2 6 -0.12 0.14 0.00 0.00 0.00 0.15 0.07 0.13 0.00 3 6 0.14 0.08 0.00 0.00 0.00 0.15 -0.05 0.17 0.00 4 6 0.18 0.07 0.00 0.00 0.00 -0.12 -0.01 0.06 0.00 5 6 -0.02 0.06 0.00 0.00 0.00 0.01 0.09 0.02 0.00 6 6 -0.11 -0.07 0.00 0.00 0.00 0.26 0.03 -0.11 0.00 7 6 -0.11 -0.06 0.00 0.00 0.00 0.03 -0.07 0.09 0.00 8 6 0.10 -0.06 0.00 0.00 0.00 -0.15 -0.16 0.12 0.00 9 1 0.19 -0.26 0.00 0.00 0.00 -0.53 -0.14 0.10 0.00 10 1 -0.16 -0.14 0.00 0.00 0.00 -0.32 0.05 0.27 0.00 11 8 0.10 -0.11 0.00 0.00 0.00 -0.08 -0.03 -0.17 0.00 12 1 0.20 0.08 0.00 0.00 0.00 -0.08 -0.05 -0.20 0.00 13 1 -0.13 0.27 0.00 0.00 0.00 -0.34 0.06 0.08 0.00 14 1 0.23 0.14 0.00 0.00 0.00 -0.47 -0.10 -0.08 0.00 15 8 -0.15 0.12 0.00 0.00 0.00 -0.05 -0.16 -0.25 0.00 16 1 0.36 -0.05 0.00 0.00 0.00 -0.15 0.60 0.12 0.00 17 1 -0.14 -0.35 0.01 -0.16 -0.12 -0.07 0.21 -0.10 0.01 18 1 -0.14 -0.35 -0.01 0.16 0.12 -0.07 0.21 -0.10 -0.01 13 14 15 A" A' A' Frequencies -- 595.8112 652.2624 691.2229 Red. masses -- 2.2426 7.0561 4.5419 Frc consts -- 0.4691 1.7687 1.2786 IR Inten -- 16.3754 1.7775 0.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.05 -0.01 0.00 0.22 0.13 0.00 2 6 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 0.16 0.00 3 6 0.00 0.00 -0.11 -0.10 0.01 0.00 -0.01 -0.08 0.00 4 6 0.00 0.00 -0.04 -0.19 0.32 0.00 -0.07 -0.14 0.00 5 6 0.00 0.00 0.04 0.20 0.28 0.00 -0.10 -0.12 0.00 6 6 0.00 0.00 -0.11 0.11 -0.01 0.00 0.01 0.10 0.00 7 6 0.00 0.00 0.05 0.15 -0.30 0.00 0.08 -0.16 0.00 8 6 0.00 0.00 -0.07 -0.23 -0.29 0.00 0.04 -0.16 0.00 9 1 0.00 0.00 0.15 -0.28 -0.20 0.00 0.04 -0.16 0.00 10 1 0.00 0.00 0.39 0.22 -0.21 0.00 -0.02 -0.31 0.00 11 8 0.00 0.00 0.01 0.10 -0.01 0.00 0.02 0.22 0.00 12 1 0.00 0.00 0.03 0.14 0.06 0.00 0.00 0.19 0.00 13 1 0.00 0.00 0.36 0.24 0.20 0.00 0.00 -0.31 0.00 14 1 0.00 0.00 0.19 -0.23 0.25 0.00 -0.07 -0.14 0.00 15 8 0.00 0.00 -0.08 -0.01 0.00 0.00 -0.16 0.03 0.00 16 1 0.00 0.00 -0.27 -0.03 0.00 0.00 0.58 0.19 0.00 17 1 -0.39 -0.26 -0.16 -0.06 -0.03 0.00 0.14 -0.06 0.01 18 1 0.39 0.26 -0.16 -0.06 -0.03 0.00 0.14 -0.06 -0.01 16 17 18 A" A" A' Frequencies -- 727.7126 809.4491 845.4671 Red. masses -- 3.5942 1.3566 6.1906 Frc consts -- 1.1214 0.5237 2.6072 IR Inten -- 0.0364 17.7519 13.0487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.08 -0.03 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.06 0.01 0.00 3 6 0.00 0.00 0.29 0.00 0.00 0.03 0.01 0.12 0.00 4 6 0.00 0.00 -0.15 0.00 0.00 0.03 0.28 -0.16 0.00 5 6 0.00 0.00 0.14 0.00 0.00 0.03 0.25 -0.06 0.00 6 6 0.00 0.00 -0.26 0.00 0.00 0.08 0.00 -0.02 0.00 7 6 0.00 0.00 0.12 0.00 0.00 -0.13 -0.26 -0.01 0.00 8 6 0.00 0.00 -0.15 0.00 0.00 -0.08 -0.31 -0.11 0.00 9 1 0.00 0.00 -0.31 0.00 0.00 0.49 -0.20 -0.37 0.00 10 1 0.00 0.00 0.47 0.00 0.00 0.78 -0.20 0.11 0.00 11 8 0.00 0.00 0.03 0.00 0.00 -0.02 0.02 0.26 0.00 12 1 0.00 0.00 0.07 0.00 0.00 0.04 -0.02 0.21 0.00 13 1 0.00 0.00 0.40 0.00 0.00 -0.29 0.21 0.05 0.00 14 1 0.00 0.00 -0.39 0.00 0.00 -0.17 0.09 -0.45 0.00 15 8 0.00 0.00 0.02 0.00 0.00 0.00 0.05 -0.04 0.00 16 1 0.00 0.00 0.11 0.00 0.00 0.03 -0.12 -0.04 0.00 17 1 0.20 0.12 0.07 0.04 0.02 0.01 -0.08 -0.04 0.00 18 1 -0.20 -0.12 0.07 -0.04 -0.02 0.01 -0.08 -0.04 0.00 19 20 21 A" A" A' Frequencies -- 857.2270 944.6370 956.0422 Red. masses -- 1.5382 1.3315 2.2028 Frc consts -- 0.6660 0.7000 1.1863 IR Inten -- 38.1489 0.2769 38.8664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.19 -0.06 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.15 -0.12 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 0.03 -0.03 -0.05 0.00 4 6 0.00 0.00 0.08 0.00 0.00 -0.01 0.07 0.00 0.00 5 6 0.00 0.00 0.13 0.00 0.00 0.01 0.07 0.05 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.01 -0.02 -0.01 0.00 7 6 0.00 0.00 0.04 0.00 0.00 0.09 -0.03 0.01 0.00 8 6 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 -0.01 0.00 9 1 0.00 0.00 -0.08 0.00 0.00 0.82 -0.02 0.04 0.00 10 1 0.00 0.00 -0.16 0.00 0.00 -0.51 -0.04 -0.01 0.00 11 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.06 0.00 0.00 0.00 0.02 0.04 0.00 13 1 0.00 0.00 -0.80 0.00 0.00 -0.07 0.01 0.17 0.00 14 1 0.00 0.00 -0.50 0.00 0.00 0.09 0.08 0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.07 0.00 16 1 0.00 0.00 -0.05 0.00 0.00 0.06 -0.44 -0.15 0.00 17 1 -0.09 -0.05 -0.03 0.07 0.03 0.02 0.34 0.44 -0.05 18 1 0.09 0.05 -0.03 -0.07 -0.03 0.02 0.34 0.44 0.05 22 23 24 A" A' A" Frequencies -- 995.9673 1027.4323 1046.3408 Red. masses -- 1.3363 2.7105 1.8848 Frc consts -- 0.7810 1.6858 1.2158 IR Inten -- 0.3261 0.5230 0.8103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 0.16 2 6 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 -0.21 3 6 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 0.07 4 6 0.00 0.00 0.14 0.18 -0.04 0.00 0.00 0.00 -0.04 5 6 0.00 0.00 -0.09 -0.21 -0.02 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.01 0.20 -0.04 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.02 -0.18 -0.01 0.00 0.00 0.00 -0.02 9 1 0.00 0.00 0.10 -0.32 0.26 0.00 0.00 0.00 0.12 10 1 0.00 0.00 -0.06 0.41 0.26 0.00 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.52 -0.39 0.33 0.00 0.00 0.00 -0.07 14 1 0.00 0.00 -0.81 0.36 0.21 0.00 0.00 0.00 0.22 15 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 16 1 0.00 0.00 -0.06 -0.07 -0.03 0.00 0.00 0.00 -0.33 17 1 -0.10 -0.05 -0.03 0.01 0.03 -0.01 -0.54 -0.24 -0.15 18 1 0.10 0.05 -0.03 0.01 0.03 0.01 0.54 0.24 -0.15 25 26 27 A' A' A' Frequencies -- 1088.3813 1128.9543 1189.5418 Red. masses -- 2.4977 1.3185 1.3509 Frc consts -- 1.7432 0.9901 1.1262 IR Inten -- 4.7090 13.0543 297.4649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 2 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.04 0.00 3 6 0.04 0.25 0.00 -0.05 0.02 0.00 -0.02 -0.01 0.00 4 6 -0.06 0.01 0.00 0.02 -0.07 0.00 0.05 0.02 0.00 5 6 -0.08 -0.06 0.00 0.04 0.06 0.00 0.05 -0.04 0.00 6 6 0.01 -0.01 0.00 -0.05 0.00 0.00 -0.08 0.07 0.00 7 6 0.05 -0.08 0.00 0.05 -0.06 0.00 0.03 -0.02 0.00 8 6 0.04 0.01 0.00 0.04 0.06 0.00 -0.02 0.01 0.00 9 1 0.17 -0.22 0.00 -0.10 0.37 0.00 -0.17 0.33 0.00 10 1 -0.02 -0.19 0.00 -0.14 -0.36 0.00 -0.06 -0.17 0.00 11 8 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.06 0.00 12 1 -0.02 -0.04 0.00 0.10 0.20 0.00 0.28 0.58 0.00 13 1 -0.02 -0.19 0.00 -0.18 0.50 0.00 0.28 -0.49 0.00 14 1 -0.25 -0.25 0.00 -0.28 -0.51 0.00 0.17 0.19 0.00 15 8 -0.03 -0.03 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 16 1 -0.63 -0.25 0.00 0.07 0.02 0.00 -0.07 -0.03 0.00 17 1 0.06 0.25 -0.08 -0.02 -0.04 0.01 -0.01 0.02 -0.02 18 1 0.06 0.25 0.08 -0.02 -0.04 -0.01 -0.01 0.02 0.02 28 29 30 A' A' A' Frequencies -- 1194.1275 1278.8632 1291.1307 Red. masses -- 1.2056 4.3450 3.0853 Frc consts -- 1.0129 4.1868 3.0303 IR Inten -- 2.3280 290.7872 29.6022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.11 0.00 0.00 0.03 0.00 2 6 -0.01 -0.02 0.00 0.17 0.31 0.00 -0.05 -0.08 0.00 3 6 -0.01 0.01 0.00 0.04 -0.30 0.00 -0.01 0.07 0.00 4 6 -0.01 -0.01 0.00 -0.03 -0.09 0.00 0.08 -0.05 0.00 5 6 0.01 0.01 0.00 0.04 0.09 0.00 -0.06 0.06 0.00 6 6 -0.06 0.01 0.00 0.05 0.14 0.00 0.06 0.32 0.00 7 6 0.05 0.05 0.00 -0.07 0.11 0.00 0.04 0.06 0.00 8 6 0.03 -0.06 0.00 -0.03 -0.08 0.00 -0.08 -0.06 0.00 9 1 0.18 -0.39 0.00 -0.14 0.13 0.00 0.10 -0.47 0.00 10 1 0.37 0.52 0.00 0.00 0.23 0.00 -0.27 -0.37 0.00 11 8 -0.04 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.16 0.00 12 1 0.21 0.46 0.00 -0.04 -0.15 0.00 -0.08 -0.33 0.00 13 1 -0.03 0.10 0.00 -0.09 0.37 0.00 0.10 -0.22 0.00 14 1 -0.20 -0.28 0.00 -0.05 -0.14 0.00 -0.14 -0.39 0.00 15 8 0.00 0.00 0.00 -0.06 -0.01 0.00 0.02 0.00 0.00 16 1 0.02 0.01 0.00 -0.52 -0.19 0.00 0.11 0.05 0.00 17 1 0.01 -0.01 0.01 -0.15 0.10 -0.15 0.05 -0.03 0.05 18 1 0.01 -0.01 -0.01 -0.15 0.10 0.15 0.05 -0.03 -0.05 31 32 33 A' A' A' Frequencies -- 1332.4224 1368.2067 1385.8174 Red. masses -- 1.8846 2.4540 1.3149 Frc consts -- 1.9713 2.7066 1.4878 IR Inten -- 14.3352 29.1391 55.2418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 0.01 0.00 0.13 0.07 0.00 2 6 -0.03 -0.04 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 3 6 0.22 -0.01 0.00 0.09 0.00 0.00 0.01 0.01 0.00 4 6 -0.03 -0.01 0.00 -0.10 -0.16 0.00 0.01 0.01 0.00 5 6 -0.06 0.09 0.00 -0.02 0.09 0.00 -0.01 0.02 0.00 6 6 0.02 0.00 0.00 0.18 0.00 0.00 -0.01 -0.01 0.00 7 6 -0.07 -0.07 0.00 -0.05 -0.10 0.00 0.00 -0.02 0.00 8 6 -0.04 0.02 0.00 -0.07 0.16 0.00 0.00 0.01 0.00 9 1 -0.25 0.45 0.00 0.21 -0.43 0.00 -0.01 0.04 0.00 10 1 0.19 0.33 0.00 -0.05 -0.11 0.00 0.04 0.04 0.00 11 8 0.01 0.00 0.00 -0.05 -0.03 0.00 0.01 0.00 0.00 12 1 0.00 -0.03 0.00 0.25 0.55 0.00 -0.02 -0.04 0.00 13 1 0.18 -0.40 0.00 -0.08 0.20 0.00 0.05 -0.10 0.00 14 1 -0.31 -0.42 0.00 0.27 0.38 0.00 -0.04 -0.07 0.00 15 8 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.15 0.01 0.00 -0.03 0.00 0.00 -0.50 -0.03 0.00 17 1 0.08 0.06 0.04 -0.01 -0.03 0.00 -0.44 -0.32 -0.24 18 1 0.08 0.06 -0.04 -0.01 -0.03 0.00 -0.44 -0.32 0.24 34 35 36 A' A' A" Frequencies -- 1468.3746 1471.3399 1480.3404 Red. masses -- 2.6823 1.0887 1.0473 Frc consts -- 3.4074 1.3886 1.3522 IR Inten -- 2.4530 13.7816 10.5250 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.02 -0.05 0.00 0.00 0.00 -0.06 2 6 -0.01 -0.05 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.02 3 6 0.17 0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 4 6 -0.07 0.12 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 5 6 0.01 -0.18 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 6 6 0.12 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.16 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 6 -0.07 -0.12 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 9 1 -0.23 0.19 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 10 1 -0.32 -0.33 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 11 8 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.15 0.37 0.00 0.02 0.06 0.00 0.00 0.00 0.00 13 1 -0.30 0.38 0.00 -0.05 0.06 0.00 0.00 0.00 0.00 14 1 -0.19 -0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 15 8 -0.03 0.03 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 16 1 -0.18 -0.01 0.00 0.43 0.03 0.00 0.00 0.00 0.73 17 1 0.08 -0.17 0.10 -0.35 0.37 -0.36 -0.08 -0.47 0.06 18 1 0.08 -0.17 -0.10 -0.35 0.37 0.36 0.08 0.47 0.06 37 38 39 A' A' A' Frequencies -- 1543.7129 1619.0908 1643.7862 Red. masses -- 2.5418 5.8565 5.6266 Frc consts -- 3.5688 9.0455 8.9575 IR Inten -- 26.6492 111.4422 169.6346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 -0.01 -0.04 0.00 -0.07 0.07 0.00 0.05 -0.03 0.00 3 6 -0.01 0.16 0.00 -0.25 -0.04 0.00 -0.11 0.17 0.00 4 6 -0.10 -0.10 0.00 0.20 0.21 0.00 -0.01 -0.22 0.00 5 6 0.09 -0.08 0.00 -0.17 -0.07 0.00 -0.12 0.30 0.00 6 6 -0.01 0.18 0.00 0.37 0.04 0.00 0.14 -0.20 0.00 7 6 -0.11 -0.09 0.00 -0.23 -0.14 0.00 0.00 0.24 0.00 8 6 0.10 -0.11 0.00 0.14 -0.02 0.00 0.12 -0.30 0.00 9 1 -0.16 0.47 0.00 0.04 0.22 0.00 -0.21 0.39 0.00 10 1 0.22 0.43 0.00 0.06 0.33 0.00 -0.26 -0.15 0.00 11 8 0.01 -0.04 0.00 -0.06 -0.02 0.00 -0.03 0.01 0.00 12 1 -0.05 -0.14 0.00 0.17 0.40 0.00 0.10 0.22 0.00 13 1 -0.12 0.38 0.00 -0.19 -0.08 0.00 0.20 -0.35 0.00 14 1 0.23 0.39 0.00 -0.19 -0.36 0.00 0.24 0.11 0.00 15 8 0.00 0.00 0.00 0.06 -0.05 0.00 -0.02 0.01 0.00 16 1 0.00 0.01 0.00 -0.05 0.00 0.00 0.03 0.01 0.00 17 1 0.00 -0.04 0.01 0.05 -0.02 0.04 -0.02 -0.02 0.00 18 1 0.00 -0.04 -0.01 0.05 -0.02 -0.04 -0.02 -0.02 0.00 40 41 42 A' A' A" Frequencies -- 1731.1834 3032.3604 3086.9810 Red. masses -- 10.4053 1.0376 1.0992 Frc consts -- 18.3735 5.6213 6.1716 IR Inten -- 205.8249 3.5176 7.9416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.09 2 6 0.62 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 -0.05 0.00 0.02 0.01 0.00 0.00 0.00 0.00 10 1 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.39 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.30 0.05 0.00 0.07 -0.37 0.00 0.00 0.00 0.02 17 1 -0.18 0.02 -0.11 -0.34 0.17 0.53 0.38 -0.19 -0.56 18 1 -0.18 0.02 0.11 -0.34 0.17 -0.53 -0.38 0.19 -0.56 43 44 45 A' A' A' Frequencies -- 3139.5368 3152.0443 3186.8170 Red. masses -- 1.1008 1.0895 1.0884 Frc consts -- 6.3928 6.3774 6.5129 IR Inten -- 12.1468 14.1835 1.5946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.07 0.05 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.02 -0.01 0.00 -0.17 -0.08 0.00 0.09 0.04 0.00 10 1 0.02 -0.02 0.00 0.82 -0.54 0.00 0.02 -0.02 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.37 0.00 14 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.45 0.30 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 -0.92 0.00 0.00 0.03 0.00 0.00 0.00 0.00 17 1 0.13 -0.05 -0.21 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.13 -0.05 0.21 -0.01 0.00 -0.01 0.00 0.00 0.00 46 47 48 A' A' A' Frequencies -- 3192.5932 3200.6184 3821.9152 Red. masses -- 1.0911 1.0939 1.0660 Frc consts -- 6.5524 6.6022 9.1741 IR Inten -- 4.9415 3.8181 84.2620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 -0.06 0.04 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 -0.02 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 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.88 0.42 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 10 1 0.15 -0.10 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.89 -0.46 0.00 13 1 -0.05 -0.02 0.00 0.48 0.25 0.00 0.00 0.00 0.00 14 1 0.09 -0.06 0.00 0.69 -0.47 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 136.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 489.615284 2287.150062 2765.581549 X 0.081685 0.996658 0.000000 Y 0.996658 -0.081685 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17690 0.03787 0.03132 Rotational constants (GHZ): 3.68604 0.78908 0.65257 Zero-point vibrational energy 370972.9 (Joules/Mol) 88.66466 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.98 150.34 207.22 280.05 404.23 (Kelvin) 487.94 506.69 573.42 602.48 678.42 722.58 830.48 857.24 938.46 994.51 1047.01 1164.62 1216.44 1233.36 1359.12 1375.53 1432.97 1478.24 1505.45 1565.94 1624.31 1711.48 1718.08 1840.00 1857.65 1917.06 1968.54 1993.88 2112.66 2116.93 2129.88 2221.06 2329.51 2365.04 2490.78 4362.88 4441.47 4517.09 4535.08 4585.11 4593.42 4604.97 5498.88 Zero-point correction= 0.141296 (Hartree/Particle) Thermal correction to Energy= 0.150382 Thermal correction to Enthalpy= 0.151327 Thermal correction to Gibbs Free Energy= 0.106962 Sum of electronic and zero-point Energies= -460.121785 Sum of electronic and thermal Energies= -460.112698 Sum of electronic and thermal Enthalpies= -460.111754 Sum of electronic and thermal Free Energies= -460.156119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.366 34.425 93.373 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.517 Vibrational 92.589 28.463 23.220 Vibration 1 0.597 1.973 4.442 Vibration 2 0.605 1.946 3.369 Vibration 3 0.616 1.909 2.750 Vibration 4 0.635 1.847 2.183 Vibration 5 0.681 1.709 1.528 Vibration 6 0.719 1.597 1.216 Vibration 7 0.729 1.571 1.156 Vibration 8 0.765 1.473 0.968 Vibration 9 0.782 1.430 0.896 Vibration 10 0.828 1.313 0.733 Vibration 11 0.858 1.245 0.653 Vibration 12 0.934 1.081 0.491 Vibration 13 0.954 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.632287D-49 -49.199086 -113.285081 Total V=0 0.620134D+16 15.792486 36.363542 Vib (Bot) 0.160911D-62 -62.793415 -144.587181 Vib (Bot) 1 0.341576D+01 0.533487 1.228399 Vib (Bot) 2 0.196227D+01 0.292758 0.674101 Vib (Bot) 3 0.141024D+01 0.149292 0.343758 Vib (Bot) 4 0.102648D+01 0.011349 0.026133 Vib (Bot) 5 0.683980D+00 -0.164957 -0.379826 Vib (Bot) 6 0.547828D+00 -0.261356 -0.601794 Vib (Bot) 7 0.523162D+00 -0.281363 -0.647863 Vib (Bot) 8 0.447694D+00 -0.349018 -0.803644 Vib (Bot) 9 0.419722D+00 -0.377038 -0.868163 Vib (Bot) 10 0.357258D+00 -0.447018 -1.029297 Vib (Bot) 11 0.326607D+00 -0.485974 -1.118996 Vib (Bot) 12 0.264732D+00 -0.577193 -1.329037 Vib (Bot) 13 0.251695D+00 -0.599125 -1.379537 Vib (V=0) 0.157818D+03 2.198157 5.061443 Vib (V=0) 1 0.395216D+01 0.596834 1.374262 Vib (V=0) 2 0.252497D+01 0.402256 0.926228 Vib (V=0) 3 0.199625D+01 0.300215 0.691271 Vib (V=0) 4 0.164178D+01 0.215314 0.495779 Vib (V=0) 5 0.134725D+01 0.129447 0.298064 Vib (V=0) 6 0.124170D+01 0.094016 0.216480 Vib (V=0) 7 0.122367D+01 0.087664 0.201855 Vib (V=0) 8 0.117114D+01 0.068609 0.157979 Vib (V=0) 9 0.115281D+01 0.061759 0.142206 Vib (V=0) 10 0.111452D+01 0.047087 0.108423 Vib (V=0) 11 0.109722D+01 0.040294 0.092780 Vib (V=0) 12 0.106576D+01 0.027659 0.063687 Vib (V=0) 13 0.105978D+01 0.025215 0.058059 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623756D+08 7.795015 17.948685 Rotational 0.629962D+06 5.799314 13.353415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030209 0.000000000 0.000027265 2 6 0.000079444 0.000000000 -0.000034226 3 6 0.000007223 0.000000000 -0.000240177 4 6 0.000063076 0.000000000 0.000246552 5 6 -0.000192423 0.000000000 0.000002794 6 6 0.000216917 0.000000000 -0.000117878 7 6 0.000190239 0.000000000 0.000262706 8 6 -0.000301896 0.000000000 -0.000028438 9 1 0.000036741 0.000000000 -0.000041401 10 1 -0.000008240 0.000000000 -0.000047990 11 8 -0.000123121 0.000000000 -0.000157039 12 1 0.000009348 0.000000000 0.000051736 13 1 0.000027125 0.000000000 0.000015805 14 1 -0.000033108 0.000000000 -0.000011360 15 8 0.000029102 0.000000000 0.000055474 16 1 0.000019424 0.000000000 -0.000004920 17 1 0.000005179 0.000016266 0.000010548 18 1 0.000005179 -0.000016266 0.000010548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301896 RMS 0.000094491 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000179627 RMS 0.000049050 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 --- 0.00123 0.00463 0.00606 0.01437 0.01584 Eigenvalues --- 0.01740 0.02030 0.02152 0.02297 0.02723 Eigenvalues --- 0.02797 0.03084 0.03548 0.05520 0.05545 Eigenvalues --- 0.10795 0.11355 0.11578 0.11951 0.12463 Eigenvalues --- 0.13028 0.13033 0.16550 0.17527 0.19268 Eigenvalues --- 0.19491 0.20044 0.21332 0.22373 0.25173 Eigenvalues --- 0.30073 0.31677 0.32981 0.33209 0.34109 Eigenvalues --- 0.34841 0.35156 0.35846 0.36360 0.36540 Eigenvalues --- 0.38162 0.41258 0.43853 0.45156 0.47107 Eigenvalues --- 0.51156 0.52702 0.80169 Angle between quadratic step and forces= 26.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028652 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.15D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86785 -0.00003 0.00000 -0.00016 -0.00016 2.86770 R2 2.05568 -0.00002 0.00000 -0.00006 -0.00006 2.05563 R3 2.06577 0.00001 0.00000 0.00004 0.00004 2.06581 R4 2.06577 0.00001 0.00000 0.00004 0.00004 2.06581 R5 2.81845 -0.00013 0.00000 -0.00041 -0.00041 2.81804 R6 2.30073 0.00000 0.00000 0.00005 0.00005 2.30078 R7 2.64945 0.00017 0.00000 0.00068 0.00068 2.65013 R8 2.64128 -0.00010 0.00000 -0.00048 -0.00048 2.64080 R9 2.60990 -0.00007 0.00000 -0.00041 -0.00041 2.60949 R10 2.04547 0.00002 0.00000 0.00005 0.00005 2.04552 R11 2.63872 0.00015 0.00000 0.00060 0.00060 2.63932 R12 2.04591 0.00002 0.00000 0.00005 0.00005 2.04596 R13 2.63482 -0.00013 0.00000 -0.00054 -0.00054 2.63427 R14 2.57505 -0.00015 0.00000 -0.00045 -0.00045 2.57460 R15 2.62198 0.00018 0.00000 0.00065 0.00065 2.62264 R16 2.05088 0.00002 0.00000 0.00003 0.00003 2.05091 R17 2.04514 0.00004 0.00000 0.00011 0.00011 2.04525 R18 1.82241 -0.00003 0.00000 -0.00007 -0.00007 1.82234 A1 1.89559 0.00003 0.00000 0.00031 0.00031 1.89590 A2 1.93811 -0.00002 0.00000 -0.00019 -0.00019 1.93792 A3 1.93811 -0.00002 0.00000 -0.00019 -0.00019 1.93792 A4 1.90802 0.00000 0.00000 0.00001 0.00001 1.90803 A5 1.90802 0.00000 0.00000 0.00001 0.00001 1.90803 A6 1.87570 0.00002 0.00000 0.00005 0.00005 1.87575 A7 2.07688 -0.00002 0.00000 -0.00006 -0.00006 2.07682 A8 2.09745 0.00008 0.00000 0.00026 0.00026 2.09771 A9 2.10885 -0.00006 0.00000 -0.00019 -0.00019 2.10865 A10 2.07339 -0.00001 0.00000 -0.00013 -0.00013 2.07326 A11 2.14466 -0.00001 0.00000 0.00006 0.00006 2.14472 A12 2.06514 0.00003 0.00000 0.00007 0.00007 2.06520 A13 2.11645 -0.00004 0.00000 -0.00018 -0.00018 2.11627 A14 2.06288 -0.00001 0.00000 -0.00028 -0.00028 2.06260 A15 2.10386 0.00005 0.00000 0.00046 0.00046 2.10432 A16 2.08737 0.00001 0.00000 0.00010 0.00010 2.08747 A17 2.11887 0.00002 0.00000 0.00030 0.00030 2.11917 A18 2.07695 -0.00003 0.00000 -0.00040 -0.00040 2.07654 A19 2.09623 0.00002 0.00000 0.00004 0.00004 2.09628 A20 2.04764 -0.00004 0.00000 -0.00034 -0.00034 2.04731 A21 2.13931 0.00001 0.00000 0.00029 0.00029 2.13960 A22 2.08936 -0.00001 0.00000 -0.00008 -0.00008 2.08928 A23 2.09469 0.00005 0.00000 0.00051 0.00051 2.09520 A24 2.09914 -0.00004 0.00000 -0.00043 -0.00043 2.09871 A25 2.11183 -0.00001 0.00000 0.00005 0.00005 2.11188 A26 2.10115 0.00004 0.00000 0.00041 0.00041 2.10155 A27 2.07021 -0.00004 0.00000 -0.00046 -0.00046 2.06975 A28 1.91929 0.00009 0.00000 0.00063 0.00063 1.91992 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04300 0.00001 0.00000 0.00009 0.00009 -1.04290 D4 2.09860 0.00001 0.00000 0.00009 0.00009 2.09869 D5 1.04300 -0.00001 0.00000 -0.00009 -0.00009 1.04290 D6 -2.09860 -0.00001 0.00000 -0.00009 -0.00009 -2.09869 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001178 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-4.324068D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5176 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4915 -DE/DX = -0.0001 ! ! R6 R(2,15) 1.2175 -DE/DX = 0.0 ! ! R7 R(3,4) 1.402 -DE/DX = 0.0002 ! ! R8 R(3,8) 1.3977 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3811 -DE/DX = -0.0001 ! ! R10 R(4,14) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3964 -DE/DX = 0.0001 ! ! R12 R(5,13) 1.0826 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3943 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.3627 -DE/DX = -0.0002 ! ! R15 R(7,8) 1.3875 -DE/DX = 0.0002 ! ! R16 R(7,10) 1.0853 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R18 R(11,12) 0.9644 -DE/DX = 0.0 ! ! A1 A(2,1,16) 108.6096 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.0457 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.0457 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.3212 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.3212 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.4698 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9967 -DE/DX = 0.0 ! ! A8 A(1,2,15) 120.1752 -DE/DX = 0.0001 ! ! A9 A(3,2,15) 120.8281 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 118.7964 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.8801 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.3235 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2634 -DE/DX = 0.0 ! ! A14 A(3,4,14) 118.1945 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.5421 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5974 -DE/DX = 0.0 ! ! A17 A(4,5,13) 121.4024 -DE/DX = 0.0 ! ! A18 A(6,5,13) 119.0002 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1053 -DE/DX = 0.0 ! ! A20 A(5,6,11) 117.3213 -DE/DX = 0.0 ! ! A21 A(7,6,11) 122.5734 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.7115 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0168 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.2717 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.9988 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.3869 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.6143 -DE/DX = 0.0 ! ! A28 A(6,11,12) 109.9673 -DE/DX = 0.0001 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -59.7593 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) 120.2407 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.7593 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -120.2407 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(15,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(15,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,14) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,14) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) 180.0 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(13,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(13,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,11,12) 180.0 -DE/DX = 0.0 ! ! D32 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! 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COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 54 minutes 0.7 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 19:40:33 2019.