Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401925/Gau-7045.inp" -scrdir="/scratch/webmo-13362/401925/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7046. 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; ---------- C8H7O2(-1) ---------- Symbolic Z-matrix: Charge = -1 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 8 A8 3 D7 0 O 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.5 B11 1.09 B12 1.09 B13 1.275 B14 1.09 B15 1.09 B16 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 109.47122 A14 109.47122 A15 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 -60. D14 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(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,14) 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(4,13) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,12) 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 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,14) 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(3,4,13) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,12) 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 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.0 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -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(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 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(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 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(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 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(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 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= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 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 2.567332 0.000000 5.536750 13 1 0 0.389711 0.000000 4.279500 14 8 0 -1.104182 0.000000 2.177500 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 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 6.103015 4.750285 3.454536 2.184034 1.090000 13 H 4.297208 2.767081 2.184034 1.090000 2.184034 14 O 2.441460 1.275000 2.441460 2.892649 4.316192 15 H 1.090000 2.163046 3.566881 4.729500 6.005072 16 H 1.090000 2.163046 2.934438 4.272757 5.305265 17 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 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 O 5.146350 4.906957 3.717006 4.033371 5.863663 15 H 6.333094 5.519289 4.095098 3.699023 6.152470 16 H 5.328198 4.329453 2.975699 2.401608 4.819156 17 H 5.328198 4.329453 2.975699 2.401608 4.819156 11 12 13 14 15 11 O 0.000000 12 H 2.742582 0.000000 13 H 4.714771 2.514500 0.000000 14 O 6.619246 4.976402 2.578783 0.000000 15 H 7.813451 6.909050 4.854364 2.541985 0.000000 16 H 6.732512 6.310303 4.728993 3.140998 1.779963 17 H 6.732512 6.310303 4.728993 3.140998 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C8H7O2(1-) Framework group CS[SG(C8H5O2),X(H2)] Deg. of freedom 30 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 -1.275741 -2.926577 0.000000 2 6 0 0.057938 -2.156577 0.000000 3 6 0 0.057938 -0.616577 0.000000 4 6 0 1.291592 0.095673 0.000000 5 6 0 1.291592 1.520173 0.000000 6 6 0 0.057938 2.232423 0.000000 7 6 0 -1.175715 1.520173 0.000000 8 6 0 -1.175715 0.095673 0.000000 9 1 0 -2.119683 -0.449327 0.000000 10 1 0 -2.119683 2.065173 0.000000 11 8 0 0.057938 3.732423 0.000000 12 1 0 2.235559 2.065173 0.000000 13 1 0 2.235559 -0.449327 0.000000 14 8 0 1.162121 -2.794077 0.000000 15 1 0 -1.076566 -3.998225 0.000000 16 1 0 -1.847312 -2.663253 0.889981 17 1 0 -1.847312 -2.663253 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5379076 0.7572760 0.6262300 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 241 symmetry adapted cartesian basis functions of A' symmetry. There are 91 symmetry adapted cartesian basis functions of A" symmetry. There are 221 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 457.6075338710 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 312 RedAO= T EigKep= 2.91D-06 NBF= 221 91 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 221 91 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') 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. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -459.673534491 A.U. after 19 cycles NFock= 19 Conv=0.66D-08 -V/T= 2.0061 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.97574 -18.89243 -10.13942 -10.07593 -10.06849 Alpha occ. eigenvalues -- -10.05383 -10.04789 -10.04688 -10.03334 -10.03259 Alpha occ. eigenvalues -- -0.87978 -0.73006 -0.68815 -0.63473 -0.60182 Alpha occ. eigenvalues -- -0.57864 -0.46625 -0.46563 -0.41344 -0.35874 Alpha occ. eigenvalues -- -0.33110 -0.32400 -0.31588 -0.30178 -0.28481 Alpha occ. eigenvalues -- -0.28225 -0.25232 -0.24222 -0.21344 -0.21275 Alpha occ. eigenvalues -- -0.17488 -0.13676 -0.12575 -0.11726 -0.05307 Alpha occ. eigenvalues -- -0.04223 Alpha virt. eigenvalues -- 0.07522 0.09405 0.11590 0.12362 0.13080 Alpha virt. eigenvalues -- 0.14289 0.14321 0.15271 0.16115 0.16304 Alpha virt. eigenvalues -- 0.17731 0.18505 0.18935 0.19603 0.19808 Alpha virt. eigenvalues -- 0.20824 0.21798 0.22438 0.22914 0.24813 Alpha virt. eigenvalues -- 0.24988 0.25698 0.26355 0.27192 0.27630 Alpha virt. eigenvalues -- 0.28079 0.28432 0.28668 0.29791 0.29858 Alpha virt. eigenvalues -- 0.30720 0.30994 0.32460 0.32477 0.32763 Alpha virt. eigenvalues -- 0.33583 0.34060 0.34279 0.35118 0.35419 Alpha virt. eigenvalues -- 0.36236 0.36890 0.37846 0.38956 0.39783 Alpha virt. eigenvalues -- 0.40199 0.40808 0.43029 0.43162 0.43406 Alpha virt. eigenvalues -- 0.44775 0.47245 0.47879 0.48789 0.49507 Alpha virt. eigenvalues -- 0.51019 0.51718 0.52546 0.54737 0.56668 Alpha virt. eigenvalues -- 0.59156 0.60102 0.61617 0.62750 0.63234 Alpha virt. eigenvalues -- 0.65332 0.66189 0.66977 0.67439 0.68209 Alpha virt. eigenvalues -- 0.69527 0.69668 0.71877 0.72981 0.73198 Alpha virt. eigenvalues -- 0.73729 0.74035 0.76354 0.76371 0.78349 Alpha virt. eigenvalues -- 0.79250 0.80066 0.80415 0.81687 0.82070 Alpha virt. eigenvalues -- 0.83250 0.84927 0.85229 0.87834 0.89066 Alpha virt. eigenvalues -- 0.89833 0.90335 0.90812 0.90957 0.94373 Alpha virt. eigenvalues -- 0.95988 0.96966 0.97271 0.98674 1.00173 Alpha virt. eigenvalues -- 1.00458 1.02576 1.06073 1.10575 1.11098 Alpha virt. eigenvalues -- 1.13344 1.14115 1.16598 1.16942 1.21133 Alpha virt. eigenvalues -- 1.24201 1.24318 1.26523 1.26625 1.27107 Alpha virt. eigenvalues -- 1.29650 1.30044 1.32078 1.33814 1.34346 Alpha virt. eigenvalues -- 1.34452 1.37783 1.38436 1.40781 1.41400 Alpha virt. eigenvalues -- 1.42574 1.43459 1.43634 1.45046 1.45882 Alpha virt. eigenvalues -- 1.46588 1.47559 1.49408 1.52825 1.54648 Alpha virt. eigenvalues -- 1.59123 1.62877 1.63519 1.66577 1.67799 Alpha virt. eigenvalues -- 1.71815 1.74993 1.78093 1.80497 1.81930 Alpha virt. eigenvalues -- 1.83191 1.83242 1.85265 1.87948 1.88636 Alpha virt. eigenvalues -- 1.91232 1.91636 1.94135 1.94668 1.99564 Alpha virt. eigenvalues -- 2.05979 2.06022 2.10198 2.13417 2.13535 Alpha virt. eigenvalues -- 2.20763 2.28504 2.30279 2.34866 2.35574 Alpha virt. eigenvalues -- 2.39682 2.44092 2.46040 2.47953 2.48095 Alpha virt. eigenvalues -- 2.50199 2.56925 2.66341 2.70510 2.72012 Alpha virt. eigenvalues -- 2.73185 2.75218 2.75562 2.77536 2.83469 Alpha virt. eigenvalues -- 2.88562 2.88807 2.89556 2.91182 2.91864 Alpha virt. eigenvalues -- 2.97508 2.98832 3.00175 3.02905 3.04594 Alpha virt. eigenvalues -- 3.09755 3.13440 3.18497 3.21871 3.22276 Alpha virt. eigenvalues -- 3.24353 3.26993 3.27001 3.33192 3.33259 Alpha virt. eigenvalues -- 3.39135 3.42728 3.43721 3.45930 3.48290 Alpha virt. eigenvalues -- 3.48705 3.49956 3.52016 3.52616 3.52899 Alpha virt. eigenvalues -- 3.54796 3.58030 3.60364 3.61615 3.64514 Alpha virt. eigenvalues -- 3.66835 3.69674 3.70693 3.71256 3.71984 Alpha virt. eigenvalues -- 3.74170 3.74554 3.75361 3.75902 3.77274 Alpha virt. eigenvalues -- 3.80703 3.83946 3.87404 3.88510 3.90572 Alpha virt. eigenvalues -- 3.91567 3.93650 4.00166 4.05498 4.07112 Alpha virt. eigenvalues -- 4.09683 4.12783 4.17093 4.20939 4.22499 Alpha virt. eigenvalues -- 4.27270 4.31355 4.39709 4.44568 4.57764 Alpha virt. eigenvalues -- 4.61723 4.73299 4.89288 4.93326 5.19984 Alpha virt. eigenvalues -- 5.25987 5.27539 5.45477 5.49149 5.77223 Alpha virt. eigenvalues -- 6.04326 6.94269 6.99576 7.00568 7.05405 Alpha virt. eigenvalues -- 7.16190 7.16464 7.36604 7.39014 7.40009 Alpha virt. eigenvalues -- 7.53911 23.79888 23.98411 24.06786 24.08473 Alpha virt. eigenvalues -- 24.14013 24.20177 24.22989 24.26154 50.15154 Alpha virt. eigenvalues -- 50.18272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.647190 -0.038158 -0.246958 -0.037817 -0.021224 0.034900 2 C -0.038158 6.928228 -1.440876 -0.750723 0.496453 -0.369024 3 C -0.246958 -1.440876 8.169879 -0.412784 0.571560 -1.290890 4 C -0.037817 -0.750723 -0.412784 9.304001 -3.158688 1.414571 5 C -0.021224 0.496453 0.571560 -3.158688 12.863840 -1.830747 6 C 0.034900 -0.369024 -1.290890 1.414571 -1.830747 8.113620 7 C -0.111390 0.731440 0.637995 0.626457 -4.132595 -2.178432 8 C 0.098821 -0.149448 -0.668653 -1.202365 0.884557 1.713446 9 H -0.032909 0.070889 -0.103838 0.029135 -0.019962 -0.025456 10 H 0.000794 0.007420 0.013044 -0.047374 0.095664 -0.009321 11 O 0.000272 -0.004019 -0.057702 0.050719 -0.381801 0.969081 12 H -0.000375 0.011383 0.022417 -0.187221 0.457537 -0.023983 13 H 0.005492 0.023138 -0.036819 0.361365 -0.018009 -0.015155 14 O -0.052002 0.389634 -0.189331 0.103515 0.022688 0.000436 15 H 0.431426 -0.032898 -0.012061 0.005098 0.000523 -0.000612 16 H 0.398934 -0.055881 0.009359 -0.006127 0.001815 0.000139 17 H 0.398934 -0.055881 0.009359 -0.006127 0.001815 0.000139 7 8 9 10 11 12 1 C -0.111390 0.098821 -0.032909 0.000794 0.000272 -0.000375 2 C 0.731440 -0.149448 0.070889 0.007420 -0.004019 0.011383 3 C 0.637995 -0.668653 -0.103838 0.013044 -0.057702 0.022417 4 C 0.626457 -1.202365 0.029135 -0.047374 0.050719 -0.187221 5 C -4.132595 0.884557 -0.019962 0.095664 -0.381801 0.457537 6 C -2.178432 1.713446 -0.025456 -0.009321 0.969081 -0.023983 7 C 14.535305 -4.392472 0.115570 0.427184 -0.402887 0.103148 8 C -4.392472 10.490332 0.275094 -0.156082 0.064241 -0.050783 9 H 0.115570 0.275094 0.636036 -0.005955 -0.000654 0.000139 10 H 0.427184 -0.156082 -0.005955 0.604596 0.000434 -0.000358 11 O -0.402887 0.064241 -0.000654 0.000434 8.467119 0.000777 12 H 0.103148 -0.050783 0.000139 -0.000358 0.000777 0.599514 13 H -0.030787 0.038989 -0.000547 0.000119 -0.000630 -0.005483 14 O 0.017975 -0.116157 0.000259 0.000013 -0.000014 0.000166 15 H 0.001302 -0.012863 0.000313 -0.000002 0.000000 0.000000 16 H 0.006594 0.009718 -0.001434 0.000001 0.000001 -0.000001 17 H 0.006594 0.009718 -0.001434 0.000001 0.000001 -0.000001 13 14 15 16 17 1 C 0.005492 -0.052002 0.431426 0.398934 0.398934 2 C 0.023138 0.389634 -0.032898 -0.055881 -0.055881 3 C -0.036819 -0.189331 -0.012061 0.009359 0.009359 4 C 0.361365 0.103515 0.005098 -0.006127 -0.006127 5 C -0.018009 0.022688 0.000523 0.001815 0.001815 6 C -0.015155 0.000436 -0.000612 0.000139 0.000139 7 C -0.030787 0.017975 0.001302 0.006594 0.006594 8 C 0.038989 -0.116157 -0.012863 0.009718 0.009718 9 H -0.000547 0.000259 0.000313 -0.001434 -0.001434 10 H 0.000119 0.000013 -0.000002 0.000001 0.000001 11 O -0.000630 -0.000014 0.000000 0.000001 0.000001 12 H -0.005483 0.000166 0.000000 -0.000001 -0.000001 13 H 0.575450 0.003126 -0.000032 0.000022 0.000022 14 O 0.003126 8.361941 0.000838 0.003288 0.003288 15 H -0.000032 0.000838 0.545777 -0.026740 -0.026740 16 H 0.000022 0.003288 -0.026740 0.568534 -0.033561 17 H 0.000022 0.003288 -0.026740 -0.033561 0.568534 Mulliken charges: 1 1 C -0.475929 2 C 0.238324 3 C 1.026297 4 C -0.085635 5 C 0.166574 6 C -0.502711 7 C 0.039000 8 C -0.836096 9 H 0.064752 10 H 0.069823 11 O -0.704939 12 H 0.073123 13 H 0.099737 14 O -0.549664 15 H 0.126670 16 H 0.125338 17 H 0.125338 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.098584 2 C 0.238324 3 C 1.026297 4 C 0.014102 5 C 0.239697 6 C -0.502711 7 C 0.108823 8 C -0.771344 11 O -0.704939 14 O -0.549664 Electronic spatial extent (au): = 1749.4712 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7837 Y= -7.4644 Z= 0.0000 Tot= 7.9666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4860 YY= -120.3925 ZZ= -64.7493 XY= 7.8898 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3900 YY= -37.5166 ZZ= 18.1266 XY= 7.8898 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2245 YYY= -145.4465 ZZZ= 0.0000 XYY= -25.3949 XXY= 7.6779 XXZ= 0.0000 XZZ= 0.1011 YZZ= -8.0675 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -489.2980 YYYY= -2683.4545 ZZZZ= -86.3106 XXXY= -34.4226 XXXZ= 0.0000 YYYX= 16.9570 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -427.9819 XXZZ= -103.6456 YYZZ= -332.6509 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.3077 N-N= 4.576075338710D+02 E-N=-1.999452174315D+03 KE= 4.568707956889D+02 Symmetry A' KE= 4.407451857304D+02 Symmetry A" KE= 1.612560995855D+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 -0.002036024 0.000000000 0.015117043 2 6 -0.013775470 0.000000000 0.051216987 3 6 -0.029256567 0.000000000 -0.025650638 4 6 0.032827070 0.000000000 0.006830455 5 6 -0.028948360 0.000000000 -0.023535218 6 6 0.105531017 0.000000000 0.059795970 7 6 -0.031143663 0.000000000 -0.013660262 8 6 0.020053438 0.000000000 0.028585184 9 1 0.001239532 0.000000000 0.004621048 10 1 -0.003087361 0.000000000 0.005246097 11 8 -0.105050181 0.000000000 -0.060810263 12 1 0.002750276 0.000000000 -0.005433528 13 1 0.003094137 0.000000000 -0.004879380 14 8 0.044191927 0.000000000 -0.033881873 15 1 0.000118146 0.000000000 0.001932319 16 1 0.001746041 -0.000240672 -0.002746972 17 1 0.001746041 0.000240672 -0.002746972 ------------------------------------------------------------------- Cartesian Forces: Max 0.105531017 RMS 0.028749643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121381623 RMS 0.017369952 Search for a local minimum. Step number 1 out of a maximum of 88 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 0.01295 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22978 0.24000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38396 0.38761 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-5.69790715D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.04434432 RMS(Int)= 0.00585749 Iteration 2 RMS(Cart)= 0.00572443 RMS(Int)= 0.00001387 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00001384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001384 ClnCor: largest displacement from symmetrization is 6.04D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01155 0.00000 -0.02664 -0.02664 2.88354 R2 2.05980 -0.00076 0.00000 -0.00148 -0.00148 2.05833 R3 2.05980 0.00154 0.00000 0.00301 0.00301 2.06281 R4 2.05980 0.00154 0.00000 0.00301 0.00301 2.06281 R5 2.91018 -0.04215 0.00000 -0.09726 -0.09726 2.81292 R6 2.40940 -0.05521 0.00000 -0.05425 -0.05425 2.35515 R7 2.69191 -0.01610 0.00000 -0.02703 -0.02702 2.66490 R8 2.69191 -0.01269 0.00000 -0.02127 -0.02127 2.67065 R9 2.69191 -0.03625 0.00000 -0.06036 -0.06035 2.63156 R10 2.05980 -0.00512 0.00000 -0.00997 -0.00997 2.04983 R11 2.69191 -0.00999 0.00000 -0.01644 -0.01645 2.67547 R12 2.05980 -0.00543 0.00000 -0.01059 -0.01059 2.04921 R13 2.69191 -0.01193 0.00000 -0.01956 -0.01957 2.67234 R14 2.83459 -0.12138 0.00000 -0.25167 -0.25167 2.58292 R15 2.69191 -0.03487 0.00000 -0.05787 -0.05787 2.63404 R16 2.05980 -0.00530 0.00000 -0.01032 -0.01032 2.04948 R17 2.05980 -0.00462 0.00000 -0.00901 -0.00901 2.05079 A1 1.91063 -0.00347 0.00000 -0.01245 -0.01242 1.89822 A2 1.91063 0.00326 0.00000 0.01177 0.01176 1.92239 A3 1.91063 0.00326 0.00000 0.01177 0.01176 1.92239 A4 1.91063 0.00019 0.00000 0.00087 0.00091 1.91154 A5 1.91063 0.00019 0.00000 0.00087 0.00091 1.91154 A6 1.91063 -0.00343 0.00000 -0.01284 -0.01290 1.89774 A7 2.09440 -0.00450 0.00000 -0.01157 -0.01157 2.08282 A8 2.09440 -0.00648 0.00000 -0.01667 -0.01667 2.07772 A9 2.09440 0.01098 0.00000 0.02825 0.02825 2.12264 A10 2.09440 -0.00225 0.00000 -0.00516 -0.00517 2.08923 A11 2.09440 0.00847 0.00000 0.02242 0.02241 2.11681 A12 2.09440 -0.00622 0.00000 -0.01727 -0.01725 2.07715 A13 2.09440 0.00355 0.00000 0.00886 0.00887 2.10326 A14 2.09440 -0.00454 0.00000 -0.01447 -0.01448 2.07991 A15 2.09440 0.00099 0.00000 0.00562 0.00561 2.10001 A16 2.09440 0.00343 0.00000 0.00930 0.00930 2.10369 A17 2.09440 0.00111 0.00000 0.00564 0.00564 2.10004 A18 2.09440 -0.00454 0.00000 -0.01494 -0.01494 2.07946 A19 2.09440 -0.00683 0.00000 -0.01742 -0.01744 2.07696 A20 2.09440 0.00360 0.00000 0.00920 0.00921 2.10360 A21 2.09440 0.00322 0.00000 0.00823 0.00823 2.10263 A22 2.09440 0.00149 0.00000 0.00424 0.00423 2.09862 A23 2.09440 -0.00384 0.00000 -0.01337 -0.01337 2.08103 A24 2.09440 0.00235 0.00000 0.00913 0.00914 2.10353 A25 2.09440 0.00458 0.00000 0.01229 0.01229 2.10669 A26 2.09440 -0.00101 0.00000 -0.00149 -0.00149 2.09290 A27 2.09440 -0.00357 0.00000 -0.01080 -0.01080 2.08360 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 0.00011 0.00000 0.00065 0.00062 -1.04658 D4 2.09440 0.00011 0.00000 0.00065 0.00062 2.09501 D5 1.04720 -0.00011 0.00000 -0.00065 -0.00062 1.04658 D6 -2.09440 -0.00011 0.00000 -0.00065 -0.00062 -2.09501 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.121382 0.000450 NO RMS Force 0.017370 0.000300 NO Maximum Displacement 0.254594 0.001800 NO RMS Displacement 0.048328 0.001200 NO Predicted change in Energy=-2.979057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034096 0.000000 0.048547 2 6 0 0.035478 0.000000 1.574449 3 6 0 1.333774 0.000000 2.302571 4 6 0 1.344086 0.000000 3.712735 5 6 0 2.548996 0.000000 4.410891 6 6 0 3.782724 0.000000 3.716342 7 6 0 3.773412 0.000000 2.302230 8 6 0 2.564640 0.000000 1.608142 9 1 0 2.573799 0.000000 0.522947 10 1 0 4.716303 0.000000 1.766342 11 8 0 4.965298 0.000000 4.401704 12 1 0 2.553427 0.000000 5.495280 13 1 0 0.400825 0.000000 4.248349 14 8 0 -1.053532 0.000000 2.180500 15 1 0 -0.997576 0.000000 -0.300812 16 1 0 0.546707 0.887199 -0.327859 17 1 0 0.546707 -0.887199 -0.327859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525902 0.000000 3 C 2.601881 1.488534 0.000000 4 C 3.891317 2.506935 1.410202 0.000000 5 C 5.035352 3.789878 2.433471 1.392562 0.000000 6 C 5.244514 4.316197 2.827739 2.438641 1.415798 7 C 4.365956 3.808125 2.439638 2.809119 2.438370 8 C 2.972539 2.529387 1.413246 2.432913 2.802793 9 H 2.583631 2.747496 2.169038 3.418617 3.888023 10 H 4.987372 4.684757 3.424770 3.893622 3.419190 11 O 6.577745 5.683001 4.194560 3.686171 2.416320 12 H 6.001160 4.659719 3.417740 2.154059 1.084398 13 H 4.215783 2.698744 2.157880 1.084722 2.154311 14 O 2.393356 1.246290 2.390424 2.845403 4.237080 15 H 1.089219 2.140982 3.494680 4.646713 5.897314 16 H 1.091592 2.160382 2.885438 4.212996 5.220348 17 H 1.091592 2.160382 2.885438 4.212996 5.220348 6 7 8 9 10 6 C 0.000000 7 C 1.414143 0.000000 8 C 2.434797 1.393875 0.000000 9 H 3.414568 2.145907 1.085234 0.000000 10 H 2.161960 1.084536 2.157471 2.477167 0.000000 11 O 1.366822 2.414205 3.683361 4.556756 2.647099 12 H 2.162358 3.418177 3.887154 4.972375 4.310802 13 H 3.423488 3.893805 3.413618 4.312822 4.978323 14 O 5.074266 4.828478 3.663162 3.988109 5.784680 15 H 6.244101 5.434901 4.041471 3.665147 6.076310 16 H 5.254949 4.256302 2.933815 2.370674 4.749561 17 H 5.254949 4.256302 2.933815 2.370674 4.749561 11 12 13 14 15 11 O 0.000000 12 H 2.648213 0.000000 13 H 4.567048 2.487676 0.000000 14 O 6.415611 4.898767 2.528073 0.000000 15 H 7.594045 6.797374 4.759242 2.481942 0.000000 16 H 6.532980 6.222780 4.663698 3.104795 1.781197 17 H 6.532980 6.222780 4.663698 3.104795 1.781197 16 17 16 H 0.000000 17 H 1.774398 0.000000 Stoichiometry C8H7O2(1-) Framework group CS[SG(C8H5O2),X(H2)] Deg. of freedom 30 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 -1.497302 -2.740293 0.000000 2 6 0 -0.113820 -2.096590 0.000000 3 6 0 0.000000 -0.612413 0.000000 4 6 0 1.274744 -0.009339 0.000000 5 6 0 1.400701 1.377516 0.000000 6 6 0 0.251276 2.204139 0.000000 7 6 0 -1.027469 1.600309 0.000000 8 6 0 -1.148111 0.211665 0.000000 9 1 0 -2.136290 -0.236926 0.000000 10 1 0 -1.910530 2.229931 0.000000 11 8 0 0.375033 3.565347 0.000000 12 1 0 2.382427 1.838094 0.000000 13 1 0 2.157711 -0.639411 0.000000 14 8 0 0.894402 -2.829207 0.000000 15 1 0 -1.379823 -3.823158 0.000000 16 1 0 -2.054545 -2.433808 0.887199 17 1 0 -2.054545 -2.433808 -0.887199 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6397439 0.7970815 0.6565804 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 241 symmetry adapted cartesian basis functions of A' symmetry. There are 91 symmetry adapted cartesian basis functions of A" symmetry. There are 221 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 467.4684402917 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 312 RedAO= T EigKep= 2.58D-06 NBF= 221 91 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 221 91 Initial guess from the checkpoint file: "/scratch/webmo-13362/401925/Gau-7046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999021 0.000000 0.000000 0.044235 Ang= 5.07 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") 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) = -459.709355440 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0046 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 -0.001101242 0.000000000 0.003980310 2 6 0.001976507 0.000000000 0.025310898 3 6 -0.022524830 0.000000000 -0.020170228 4 6 0.017713444 0.000000000 0.009795358 5 6 -0.027290802 0.000000000 -0.009069171 6 6 0.087941977 0.000000000 0.050947677 7 6 -0.020139628 0.000000000 -0.019421934 8 6 0.013736543 0.000000000 0.012350669 9 1 0.000501652 0.000000000 0.000740240 10 1 0.000345615 0.000000000 0.002485416 11 8 -0.065777949 0.000000000 -0.038100532 12 1 0.002449622 0.000000000 -0.000820813 13 1 -0.000204546 0.000000000 -0.002146511 14 8 0.010895740 0.000000000 -0.011716463 15 1 -0.000121905 0.000000000 0.000342252 16 1 0.000799901 -0.000424910 -0.002253584 17 1 0.000799901 0.000424910 -0.002253584 ------------------------------------------------------------------- Cartesian Forces: Max 0.087941977 RMS 0.019966049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076015745 RMS 0.009713421 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.58D-02 DEPred=-2.98D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0001D-01 Trust test= 1.20D+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 0.01286 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07135 0.07263 0.15114 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.17462 0.22007 0.22987 0.24863 Eigenvalues --- 0.25000 0.25000 0.25015 0.25610 0.28643 Eigenvalues --- 0.29300 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34911 0.38295 0.38776 Eigenvalues --- 0.41360 0.41790 0.41790 0.49075 0.78068 RFO step: Lambda=-7.94070950D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.69514. Iteration 1 RMS(Cart)= 0.01988301 RMS(Int)= 0.00927094 Iteration 2 RMS(Cart)= 0.00897482 RMS(Int)= 0.00006541 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00006540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006540 ClnCor: largest displacement from symmetrization is 4.56D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88354 0.00018 -0.01852 0.03227 0.01375 2.89729 R2 2.05833 0.00001 -0.00103 0.00162 0.00059 2.05892 R3 2.06281 0.00081 0.00209 0.00058 0.00267 2.06548 R4 2.06281 0.00081 0.00209 0.00058 0.00267 2.06548 R5 2.81292 -0.01812 -0.06761 0.00973 -0.05788 2.75504 R6 2.35515 -0.01522 -0.03771 0.01219 -0.02553 2.32962 R7 2.66490 0.00127 -0.01878 0.03113 0.01225 2.67714 R8 2.67065 0.00057 -0.01478 0.02258 0.00769 2.67833 R9 2.63156 -0.01361 -0.04195 0.00696 -0.03499 2.59657 R10 2.04983 -0.00088 -0.00693 0.00658 -0.00035 2.04948 R11 2.67547 0.00948 -0.01143 0.05524 0.04392 2.71939 R12 2.04921 -0.00081 -0.00736 0.00758 0.00022 2.04944 R13 2.67234 0.00944 -0.01360 0.05824 0.04474 2.71709 R14 2.58292 -0.07602 -0.17495 -0.10689 -0.28183 2.30108 R15 2.63404 -0.01283 -0.04023 0.00754 -0.03269 2.60135 R16 2.04948 -0.00093 -0.00718 0.00675 -0.00043 2.04905 R17 2.05079 -0.00074 -0.00626 0.00623 -0.00003 2.05077 A1 1.89822 -0.00136 -0.00863 0.00552 -0.00309 1.89513 A2 1.92239 0.00264 0.00817 0.00829 0.01638 1.93878 A3 1.92239 0.00264 0.00817 0.00829 0.01638 1.93878 A4 1.91154 -0.00060 0.00063 -0.00770 -0.00705 1.90449 A5 1.91154 -0.00060 0.00063 -0.00770 -0.00705 1.90449 A6 1.89774 -0.00274 -0.00897 -0.00687 -0.01601 1.88173 A7 2.08282 -0.00195 -0.00805 0.00161 -0.00644 2.07638 A8 2.07772 -0.00484 -0.01159 -0.01092 -0.02251 2.05522 A9 2.12264 0.00679 0.01964 0.00931 0.02894 2.15158 A10 2.08923 -0.00002 -0.00359 0.00915 0.00567 2.09489 A11 2.11681 0.00590 0.01558 0.01355 0.02924 2.14605 A12 2.07715 -0.00588 -0.01199 -0.02270 -0.03491 2.04224 A13 2.10326 0.00449 0.00616 0.01731 0.02337 2.12663 A14 2.07991 -0.00426 -0.01007 -0.01322 -0.02323 2.05668 A15 2.10001 -0.00023 0.00390 -0.00409 -0.00014 2.09987 A16 2.10369 0.00401 0.00646 0.01747 0.02404 2.12773 A17 2.10004 0.00051 0.00392 0.00043 0.00430 2.10433 A18 2.07946 -0.00452 -0.01039 -0.01790 -0.02834 2.05112 A19 2.07696 -0.01095 -0.01212 -0.04785 -0.05975 2.01721 A20 2.10360 0.00545 0.00640 0.02316 0.02945 2.13305 A21 2.10263 0.00550 0.00572 0.02469 0.03030 2.13293 A22 2.09862 0.00396 0.00294 0.02382 0.02686 2.12548 A23 2.08103 -0.00437 -0.00929 -0.01833 -0.02768 2.05335 A24 2.10353 0.00041 0.00635 -0.00549 0.00081 2.10435 A25 2.10669 0.00438 0.00855 0.01195 0.02038 2.12707 A26 2.09290 -0.00167 -0.00104 -0.00801 -0.00899 2.08391 A27 2.08360 -0.00271 -0.00751 -0.00394 -0.01139 2.07220 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 -1.04658 0.00002 0.00043 -0.00100 -0.00065 -1.04724 D4 2.09501 0.00002 0.00043 -0.00100 -0.00065 2.09436 D5 1.04658 -0.00002 -0.00043 0.00100 0.00065 1.04724 D6 -2.09501 -0.00002 -0.00043 0.00100 0.00065 -2.09436 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.076016 0.000450 NO RMS Force 0.009713 0.000300 NO Maximum Displacement 0.174869 0.001800 NO RMS Displacement 0.027091 0.001200 NO Predicted change in Energy=-1.849329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038205 0.000000 0.061575 2 6 0 0.046869 0.000000 1.594730 3 6 0 1.326344 0.000000 2.293607 4 6 0 1.360568 0.000000 3.709877 5 6 0 2.544939 0.000000 4.406490 6 6 0 3.819904 0.000000 3.739188 7 6 0 3.768486 0.000000 2.302287 8 6 0 2.573129 0.000000 1.619587 9 1 0 2.592132 0.000000 0.534535 10 1 0 4.710370 0.000000 1.765091 11 8 0 4.872762 0.000000 4.350938 12 1 0 2.546956 0.000000 5.491005 13 1 0 0.414068 0.000000 4.239368 14 8 0 -1.040814 0.000000 2.174987 15 1 0 -0.996469 0.000000 -0.279790 16 1 0 0.545858 0.883222 -0.334488 17 1 0 0.545858 -0.883222 -0.334488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533179 0.000000 3 C 2.577066 1.457905 0.000000 4 C 3.880561 2.489910 1.416684 0.000000 5 C 5.016174 3.761163 2.439108 1.374046 0.000000 6 C 5.275043 4.339872 2.882281 2.459510 1.439037 7 C 4.351527 3.788281 2.442157 2.789154 2.434078 8 C 2.975440 2.526383 1.417313 2.416530 2.787046 9 H 2.597351 2.757241 2.167153 3.405811 3.872243 10 H 4.973037 4.666612 3.425049 3.873418 3.415564 11 O 6.463093 5.557511 4.099962 3.570219 2.328486 12 H 5.981015 4.629405 3.422462 2.140077 1.084516 13 H 4.194666 2.670009 2.149008 1.084538 2.137414 14 O 2.372929 1.232783 2.370129 2.850005 4.223415 15 H 1.089533 2.145316 3.466675 4.633905 5.873908 16 H 1.093005 2.179669 2.880299 4.219091 5.220467 17 H 1.093005 2.179669 2.880299 4.219091 5.220467 6 7 8 9 10 6 C 0.000000 7 C 1.437820 0.000000 8 C 2.459096 1.376574 0.000000 9 H 3.431796 2.123383 1.085219 0.000000 10 H 2.165638 1.084309 2.142188 2.449735 0.000000 11 O 1.217682 2.327315 3.570517 4.445920 2.590941 12 H 2.165470 3.414682 3.871506 4.956676 4.308456 13 H 3.442368 3.873551 3.394819 4.297645 4.957848 14 O 5.106202 4.810985 3.656372 3.986149 5.765773 15 H 6.272929 5.419587 4.043473 3.679835 6.062141 16 H 5.300405 4.256524 2.950986 2.392179 4.746733 17 H 5.300405 4.256524 2.950986 2.392179 4.746733 11 12 13 14 15 11 O 0.000000 12 H 2.590197 0.000000 13 H 4.460089 2.473015 0.000000 14 O 6.301202 4.885496 2.525540 0.000000 15 H 7.476063 6.771849 4.734175 2.455178 0.000000 16 H 6.438587 6.222607 4.660216 3.097592 1.778158 17 H 6.438587 6.222607 4.660216 3.097592 1.778158 16 17 16 H 0.000000 17 H 1.766444 0.000000 Stoichiometry C8H7O2(1-) Framework group CS[SG(C8H5O2),X(H2)] Deg. of freedom 30 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 -1.465979 -2.738382 0.000000 2 6 0 -0.084042 -2.074388 0.000000 3 6 0 0.000000 -0.618907 0.000000 4 6 0 1.265359 0.018163 0.000000 5 6 0 1.388059 1.386720 0.000000 6 6 0 0.239296 2.253423 0.000000 7 6 0 -1.037350 1.591983 0.000000 8 6 0 -1.142773 0.219452 0.000000 9 1 0 -2.131562 -0.227757 0.000000 10 1 0 -1.925970 2.213335 0.000000 11 8 0 0.341583 3.466801 0.000000 12 1 0 2.367365 1.852697 0.000000 13 1 0 2.148992 -0.610658 0.000000 14 8 0 0.905896 -2.809081 0.000000 15 1 0 -1.331678 -3.819606 0.000000 16 1 0 -2.041203 -2.449080 0.883222 17 1 0 -2.041203 -2.449080 -0.883222 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6757002 0.8127318 0.6683363 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 241 symmetry adapted cartesian basis functions of A' symmetry. There are 91 symmetry adapted cartesian basis functions of A" symmetry. There are 221 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.0753090181 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 312 RedAO= T EigKep= 2.66D-06 NBF= 221 91 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 221 91 Initial guess from the checkpoint file: "/scratch/webmo-13362/401925/Gau-7046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003753 Ang= -0.43 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") 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) = -459.719425547 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0036 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 0.000630856 0.000000000 0.000544066 2 6 0.010497817 0.000000000 0.002355287 3 6 -0.007464275 0.000000000 -0.007183001 4 6 0.004865038 0.000000000 0.004109167 5 6 -0.017496281 0.000000000 -0.003150866 6 6 -0.029643396 0.000000000 -0.017349626 7 6 -0.010786999 0.000000000 -0.013755856 8 6 0.003940650 0.000000000 0.003198798 9 1 0.000124218 0.000000000 -0.000404529 10 1 0.001173305 0.000000000 0.000550252 11 8 0.050573144 0.000000000 0.029330111 12 1 0.001060140 0.000000000 0.000695506 13 1 -0.000611547 0.000000000 -0.000597040 14 8 -0.007503269 0.000000000 0.002523021 15 1 -0.000218575 0.000000000 0.000685627 16 1 0.000429586 -0.000175757 -0.000775459 17 1 0.000429586 0.000175757 -0.000775459 ------------------------------------------------------------------- Cartesian Forces: Max 0.050573144 RMS 0.010458465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058462638 RMS 0.007156549 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.01D-02 DEPred=-1.85D-02 R= 5.45D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 8.4853D-01 9.6942D-01 Trust test= 5.45D-01 RLast= 3.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01267 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06962 0.07202 0.15765 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.20868 0.22006 0.23009 0.24956 Eigenvalues --- 0.25000 0.25002 0.25015 0.28089 0.29186 Eigenvalues --- 0.34790 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34911 0.35931 0.38191 0.40198 Eigenvalues --- 0.41789 0.41790 0.45315 0.57447 0.80094 RFO step: Lambda=-3.62699434D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.24185. Iteration 1 RMS(Cart)= 0.01524209 RMS(Int)= 0.00007902 Iteration 2 RMS(Cart)= 0.00011409 RMS(Int)= 0.00001090 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001090 ClnCor: largest displacement from symmetrization is 2.60D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89729 0.00032 -0.00333 0.00223 -0.00110 2.89619 R2 2.05892 -0.00001 -0.00014 0.00001 -0.00014 2.05878 R3 2.06548 0.00034 -0.00065 0.00192 0.00127 2.06675 R4 2.06548 0.00034 -0.00065 0.00192 0.00127 2.06675 R5 2.75504 -0.00593 0.01400 -0.04742 -0.03342 2.72162 R6 2.32962 0.00781 0.00617 -0.00330 0.00287 2.33250 R7 2.67714 0.00142 -0.00296 0.00273 -0.00025 2.67690 R8 2.67833 0.00071 -0.00186 0.00066 -0.00121 2.67712 R9 2.59657 -0.00328 0.00846 -0.02264 -0.01418 2.58239 R10 2.04948 0.00024 0.00008 -0.00070 -0.00062 2.04886 R11 2.71939 0.01216 -0.01062 0.03424 0.02364 2.74303 R12 2.04944 0.00070 -0.00005 0.00039 0.00034 2.04978 R13 2.71709 0.01190 -0.01082 0.03371 0.02291 2.73999 R14 2.30108 0.05846 0.06816 0.01366 0.08182 2.38291 R15 2.60135 -0.00300 0.00791 -0.02122 -0.01331 2.58803 R16 2.04905 0.00075 0.00010 0.00032 0.00042 2.04947 R17 2.05077 0.00041 0.00001 -0.00014 -0.00013 2.05063 A1 1.89513 -0.00130 0.00075 -0.00976 -0.00899 1.88614 A2 1.93878 0.00099 -0.00396 0.01388 0.00992 1.94870 A3 1.93878 0.00099 -0.00396 0.01388 0.00992 1.94870 A4 1.90449 0.00017 0.00170 -0.00230 -0.00058 1.90392 A5 1.90449 0.00017 0.00170 -0.00230 -0.00058 1.90392 A6 1.88173 -0.00101 0.00387 -0.01373 -0.00988 1.87185 A7 2.07638 -0.00193 0.00156 -0.00964 -0.00808 2.06830 A8 2.05522 -0.00055 0.00544 -0.01198 -0.00653 2.04868 A9 2.15158 0.00249 -0.00700 0.02161 0.01461 2.16620 A10 2.09489 0.00000 -0.00137 0.00319 0.00184 2.09673 A11 2.14605 0.00094 -0.00707 0.01816 0.01111 2.15716 A12 2.04224 -0.00095 0.00844 -0.02135 -0.01295 2.02929 A13 2.12663 0.00179 -0.00565 0.01367 0.00799 2.13463 A14 2.05668 -0.00174 0.00562 -0.01756 -0.01193 2.04475 A15 2.09987 -0.00005 0.00003 0.00389 0.00393 2.10380 A16 2.12773 0.00290 -0.00581 0.02072 0.01492 2.14266 A17 2.10433 -0.00037 -0.00104 0.00361 0.00257 2.10690 A18 2.05112 -0.00253 0.00685 -0.02433 -0.01749 2.03363 A19 2.01721 -0.00854 0.01445 -0.04741 -0.03292 1.98429 A20 2.13305 0.00432 -0.00712 0.02377 0.01663 2.14968 A21 2.13293 0.00422 -0.00733 0.02364 0.01629 2.14922 A22 2.12548 0.00275 -0.00650 0.02051 0.01403 2.13952 A23 2.05335 -0.00246 0.00669 -0.02351 -0.01683 2.03653 A24 2.10435 -0.00029 -0.00020 0.00300 0.00279 2.10714 A25 2.12707 0.00205 -0.00493 0.01387 0.00892 2.13599 A26 2.08391 -0.00090 0.00217 -0.00502 -0.00284 2.08107 A27 2.07220 -0.00115 0.00276 -0.00884 -0.00608 2.06612 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 -1.04724 -0.00002 0.00016 -0.00060 -0.00045 -1.04769 D4 2.09436 -0.00002 0.00016 -0.00060 -0.00045 2.09390 D5 1.04724 0.00002 -0.00016 0.00060 0.00045 1.04769 D6 -2.09436 0.00002 -0.00016 0.00060 0.00045 -2.09390 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.058463 0.000450 NO RMS Force 0.007157 0.000300 NO Maximum Displacement 0.093607 0.001800 NO RMS Displacement 0.015246 0.001200 NO Predicted change in Energy=-3.424428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043909 0.000000 0.069251 2 6 0 0.047389 0.000000 1.601847 3 6 0 1.314573 0.000000 2.286297 4 6 0 1.358050 0.000000 3.702183 5 6 0 2.534940 0.000000 4.396708 6 6 0 3.831840 0.000000 3.744761 7 6 0 3.756026 0.000000 2.296802 8 6 0 2.565085 0.000000 1.620584 9 1 0 2.587961 0.000000 0.535677 10 1 0 4.698254 0.000000 1.759761 11 8 0 4.922297 0.000000 4.377988 12 1 0 2.538160 0.000000 5.481399 13 1 0 0.408994 0.000000 4.226404 14 8 0 -1.047342 0.000000 2.171995 15 1 0 -0.992596 0.000000 -0.266285 16 1 0 0.550812 0.880574 -0.335436 17 1 0 0.550812 -0.880574 -0.335436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532600 0.000000 3 C 2.555363 1.440218 0.000000 4 C 3.863310 2.475731 1.416554 0.000000 5 C 4.993208 3.741545 2.437854 1.366541 0.000000 6 C 5.278049 4.349040 2.909253 2.474157 1.451546 7 C 4.329179 3.773188 2.441475 2.779458 2.429127 8 C 2.960231 2.517766 1.416670 2.406240 2.776288 9 H 2.586456 2.755217 2.164760 3.396975 3.861395 10 H 4.951844 4.653545 3.424403 3.863932 3.410780 11 O 6.508755 5.609963 4.170233 3.627749 2.387430 12 H 5.959248 4.610300 3.421380 2.135010 1.084695 13 H 4.173153 2.649351 2.141049 1.084211 2.132756 14 O 2.369042 1.234304 2.364680 2.850858 4.216882 15 H 1.089461 2.138103 3.440742 4.612405 5.846966 16 H 1.093679 2.186758 2.869185 4.210631 5.206281 17 H 1.093679 2.186758 2.869185 4.210631 5.206281 6 7 8 9 10 6 C 0.000000 7 C 1.449943 0.000000 8 C 2.473215 1.369528 0.000000 9 H 3.441723 2.113276 1.085148 0.000000 10 H 2.165848 1.084531 2.137704 2.439615 0.000000 11 O 1.260980 2.385692 3.627633 4.495829 2.627795 12 H 2.165530 3.409524 3.860909 4.945973 4.303091 13 H 3.456567 3.863416 3.382163 4.285949 4.947937 14 O 5.126404 4.804989 3.654270 3.986598 5.760366 15 H 6.274048 5.396185 4.027080 3.669268 6.040748 16 H 5.309290 4.239986 2.942571 2.384161 4.729328 17 H 5.309290 4.239986 2.942571 2.384161 4.729328 11 12 13 14 15 11 O 0.000000 12 H 2.627094 0.000000 13 H 4.515847 2.471509 0.000000 14 O 6.364196 4.879342 2.518236 0.000000 15 H 7.520321 6.745525 4.706242 2.438894 0.000000 16 H 6.488579 6.209712 4.648215 3.101083 1.778286 17 H 6.488579 6.209712 4.648215 3.101083 1.778286 16 17 16 H 0.000000 17 H 1.761149 0.000000 Stoichiometry C8H7O2(1-) Framework group CS[SG(C8H5O2),X(H2)] Deg. of freedom 30 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 -1.452866 -2.737718 0.000000 2 6 0 -0.071436 -2.074007 0.000000 3 6 0 0.000000 -0.635562 0.000000 4 6 0 1.258879 0.013937 0.000000 5 6 0 1.378324 1.375248 0.000000 6 6 0 0.231060 2.264501 0.000000 7 6 0 -1.042822 1.571999 0.000000 8 6 0 -1.139691 0.205900 0.000000 9 1 0 -2.128512 -0.241069 0.000000 10 1 0 -1.933532 2.190742 0.000000 11 8 0 0.332447 3.521399 0.000000 12 1 0 2.355701 1.845670 0.000000 13 1 0 2.140964 -0.616492 0.000000 14 8 0 0.914879 -2.816090 0.000000 15 1 0 -1.308887 -3.817623 0.000000 16 1 0 -2.036516 -2.454742 0.880574 17 1 0 -2.036516 -2.454742 -0.880574 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6911145 0.8052408 0.6637462 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 241 symmetry adapted cartesian basis functions of A' symmetry. There are 91 symmetry adapted cartesian basis functions of A" symmetry. There are 221 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.7371109811 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 312 RedAO= T EigKep= 2.58D-06 NBF= 221 91 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 221 91 Initial guess from the checkpoint file: "/scratch/webmo-13362/401925/Gau-7046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001792 Ang= -0.21 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") 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) = -459.722062318 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 -0.000347283 0.000000000 -0.001670252 2 6 0.002522269 0.000000000 -0.005390011 3 6 0.002425846 0.000000000 0.001489277 4 6 -0.000950985 0.000000000 0.000683069 5 6 0.002747000 0.000000000 0.002551874 6 6 0.001123637 0.000000000 0.000510948 7 6 0.003295872 0.000000000 0.001571504 8 6 -0.000961130 0.000000000 -0.001350940 9 1 0.000291944 0.000000000 -0.000493795 10 1 0.000718759 0.000000000 -0.000692024 11 8 -0.004607102 0.000000000 -0.002682027 12 1 -0.000163761 0.000000000 0.001013111 13 1 -0.000321655 0.000000000 0.000616089 14 8 -0.005694155 0.000000000 0.003614661 15 1 -0.000104225 0.000000000 -0.000048155 16 1 0.000012485 0.000074807 0.000138335 17 1 0.000012485 -0.000074807 0.000138335 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694155 RMS 0.001750588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006719274 RMS 0.001333255 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.64D-03 DEPred=-3.42D-03 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.4270D+00 3.4568D-01 Trust test= 7.70D-01 RLast= 1.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01260 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06864 0.07210 0.14866 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16015 0.19272 0.22015 0.22969 0.24942 Eigenvalues --- 0.25000 0.25002 0.25039 0.28030 0.29637 Eigenvalues --- 0.34766 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35004 0.35681 0.38135 0.40136 Eigenvalues --- 0.41787 0.41790 0.48453 0.71710 0.80959 RFO step: Lambda=-1.73566138D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.13401. Iteration 1 RMS(Cart)= 0.00524337 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 1.95D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89619 0.00145 0.00015 0.00274 0.00289 2.89908 R2 2.05878 0.00011 0.00002 0.00019 0.00021 2.05899 R3 2.06675 0.00002 -0.00017 0.00010 -0.00007 2.06669 R4 2.06675 0.00002 -0.00017 0.00010 -0.00007 2.06669 R5 2.72162 0.00469 0.00448 0.01093 0.01541 2.73703 R6 2.33250 0.00672 -0.00039 0.00765 0.00727 2.33976 R7 2.67690 0.00297 0.00003 0.00484 0.00487 2.68177 R8 2.67712 0.00167 0.00016 0.00249 0.00265 2.67977 R9 2.58239 0.00190 0.00190 0.00258 0.00448 2.58687 R10 2.04886 0.00058 0.00008 0.00111 0.00119 2.05006 R11 2.74303 -0.00037 -0.00317 -0.00042 -0.00359 2.73944 R12 2.04978 0.00101 -0.00005 0.00218 0.00214 2.05191 R13 2.73999 -0.00039 -0.00307 -0.00067 -0.00374 2.73625 R14 2.38291 -0.00533 -0.01097 0.00610 -0.00487 2.37804 R15 2.58803 0.00195 0.00178 0.00265 0.00443 2.59246 R16 2.04947 0.00097 -0.00006 0.00212 0.00207 2.05153 R17 2.05063 0.00050 0.00002 0.00098 0.00100 2.05163 A1 1.88614 0.00010 0.00120 -0.00024 0.00096 1.88710 A2 1.94870 -0.00019 -0.00133 -0.00107 -0.00240 1.94630 A3 1.94870 -0.00019 -0.00133 -0.00107 -0.00240 1.94630 A4 1.90392 0.00006 0.00008 0.00090 0.00098 1.90490 A5 1.90392 0.00006 0.00008 0.00090 0.00098 1.90490 A6 1.87185 0.00018 0.00132 0.00066 0.00199 1.87384 A7 2.06830 0.00104 0.00108 0.00265 0.00373 2.07203 A8 2.04868 0.00015 0.00088 0.00077 0.00164 2.05033 A9 2.16620 -0.00119 -0.00196 -0.00341 -0.00537 2.16083 A10 2.09673 0.00035 -0.00025 0.00044 0.00019 2.09692 A11 2.15716 -0.00049 -0.00149 -0.00211 -0.00360 2.15356 A12 2.02929 0.00015 0.00173 0.00167 0.00341 2.03270 A13 2.13463 -0.00014 -0.00107 -0.00019 -0.00126 2.13337 A14 2.04475 0.00046 0.00160 0.00197 0.00357 2.04832 A15 2.10380 -0.00032 -0.00053 -0.00178 -0.00231 2.10149 A16 2.14266 -0.00141 -0.00200 -0.00484 -0.00684 2.13581 A17 2.10690 0.00053 -0.00034 0.00150 0.00116 2.10806 A18 2.03363 0.00088 0.00234 0.00334 0.00568 2.03931 A19 1.98429 0.00269 0.00441 0.00782 0.01223 1.99652 A20 2.14968 -0.00134 -0.00223 -0.00384 -0.00607 2.14361 A21 2.14922 -0.00135 -0.00218 -0.00398 -0.00616 2.14306 A22 2.13952 -0.00098 -0.00188 -0.00382 -0.00571 2.13381 A23 2.03653 0.00074 0.00225 0.00307 0.00533 2.04185 A24 2.10714 0.00024 -0.00037 0.00075 0.00038 2.10752 A25 2.13599 -0.00030 -0.00120 -0.00064 -0.00184 2.13415 A26 2.08107 0.00044 0.00038 0.00193 0.00231 2.08338 A27 2.06612 -0.00014 0.00082 -0.00128 -0.00047 2.06565 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 -1.04769 0.00002 0.00006 0.00031 0.00038 -1.04732 D4 2.09390 0.00002 0.00006 0.00031 0.00038 2.09428 D5 1.04769 -0.00002 -0.00006 -0.00031 -0.00038 1.04732 D6 -2.09390 -0.00002 -0.00006 -0.00031 -0.00038 -2.09428 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006719 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.014472 0.001800 NO RMS Displacement 0.005243 0.001200 NO Predicted change in Energy=-1.358755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039274 0.000000 0.063099 2 6 0 0.045266 0.000000 1.597216 3 6 0 1.318181 0.000000 2.288208 4 6 0 1.359040 0.000000 3.706752 5 6 0 2.537525 0.000000 4.403237 6 6 0 3.828667 0.000000 3.744126 7 6 0 3.761682 0.000000 2.297714 8 6 0 2.568927 0.000000 1.619947 9 1 0 2.592678 0.000000 0.534530 10 1 0 4.705241 0.000000 1.760801 11 8 0 4.916976 0.000000 4.375924 12 1 0 2.541311 0.000000 5.489057 13 1 0 0.410308 0.000000 4.232862 14 8 0 -1.050995 0.000000 2.172736 15 1 0 -0.997560 0.000000 -0.271775 16 1 0 0.546322 0.881191 -0.339966 17 1 0 0.546322 -0.881191 -0.339966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534129 0.000000 3 C 2.566460 1.448373 0.000000 4 C 3.875305 2.485185 1.419132 0.000000 5 C 5.007800 3.753014 2.441341 1.368911 0.000000 6 C 5.282941 4.350098 2.902109 2.469909 1.449647 7 C 4.341639 3.781858 2.443519 2.785332 2.435527 8 C 2.970340 2.523763 1.418075 2.412173 2.783468 9 H 2.596559 2.760183 2.167886 3.403653 3.869101 10 H 4.965223 4.662846 3.427876 3.870889 3.417816 11 O 6.510948 5.608456 4.160514 3.620317 2.379608 12 H 5.975050 4.623491 3.426585 2.138779 1.085826 13 H 4.186238 2.660805 2.146138 1.084843 2.134028 14 O 2.374712 1.238149 2.371989 2.856830 4.225235 15 H 1.089571 2.140237 3.451981 4.624094 5.861106 16 H 1.093643 2.186374 2.877424 4.220538 5.219135 17 H 1.093643 2.186374 2.877424 4.220538 5.219135 6 7 8 9 10 6 C 0.000000 7 C 1.447963 0.000000 8 C 2.469633 1.371872 0.000000 9 H 3.439358 2.115512 1.085677 0.000000 10 H 2.168401 1.085624 2.140953 2.442676 0.000000 11 O 1.258406 2.377743 3.620600 4.489841 2.623681 12 H 2.168425 3.416720 3.869209 4.954794 4.310741 13 H 3.453120 3.869949 3.389241 4.294228 4.955556 14 O 5.126439 4.814300 3.661886 3.995006 5.770958 15 H 6.278530 5.408573 4.037133 3.679665 6.054198 16 H 5.313201 4.251164 2.951049 2.393494 4.741976 17 H 5.313201 4.251164 2.951049 2.393494 4.741976 11 12 13 14 15 11 O 0.000000 12 H 2.623518 0.000000 13 H 4.508938 2.473702 0.000000 14 O 6.361660 4.889034 2.525772 0.000000 15 H 7.522157 6.760976 4.719517 2.445095 0.000000 16 H 6.489895 6.223664 4.658943 3.105091 1.778966 17 H 6.489895 6.223664 4.658943 3.105091 1.778966 16 17 16 H 0.000000 17 H 1.762382 0.000000 Stoichiometry C8H7O2(1-) Framework group CS[SG(C8H5O2),X(H2)] Deg. of freedom 30 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 -1.456563 -2.744201 0.000000 2 6 0 -0.074850 -2.077551 0.000000 3 6 0 0.000000 -0.631113 0.000000 4 6 0 1.262397 0.017184 0.000000 5 6 0 1.382907 1.380781 0.000000 6 6 0 0.231649 2.261736 0.000000 7 6 0 -1.044634 1.577852 0.000000 8 6 0 -1.142102 0.209446 0.000000 9 1 0 -2.131754 -0.236965 0.000000 10 1 0 -1.935810 2.197840 0.000000 11 8 0 0.332656 3.516081 0.000000 12 1 0 2.361053 1.852214 0.000000 13 1 0 2.146055 -0.612127 0.000000 14 8 0 0.916981 -2.818687 0.000000 15 1 0 -1.311830 -3.824117 0.000000 16 1 0 -2.038815 -2.460403 0.881191 17 1 0 -2.038815 -2.460403 -0.881191 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6746927 0.8043954 0.6626434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 241 symmetry adapted cartesian basis functions of A' symmetry. There are 91 symmetry adapted cartesian basis functions of A" symmetry. There are 221 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.2432136504 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 312 RedAO= T EigKep= 2.60D-06 NBF= 221 91 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 221 91 Initial guess from the checkpoint file: "/scratch/webmo-13362/401925/Gau-7046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000059 Ang= 0.01 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -459.722193566 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.000030169 0.000000000 0.000005332 2 6 0.001854328 0.000000000 -0.000010626 3 6 -0.001348137 0.000000000 -0.000805562 4 6 0.000259072 0.000000000 0.000368373 5 6 -0.001018255 0.000000000 0.000045287 6 6 0.002097928 0.000000000 0.001079725 7 6 -0.000327566 0.000000000 -0.000737441 8 6 -0.000043864 0.000000000 0.000082770 9 1 -0.000037786 0.000000000 -0.000159186 10 1 0.000064397 0.000000000 0.000117509 11 8 -0.000775637 0.000000000 -0.000438615 12 1 0.000147776 0.000000000 -0.000014164 13 1 -0.000142247 0.000000000 -0.000054188 14 8 -0.000761123 0.000000000 0.000397222 15 1 -0.000004438 0.000000000 0.000091285 16 1 0.000032861 -0.000019263 0.000016139 17 1 0.000032861 0.000019263 0.000016139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097928 RMS 0.000542462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001235856 RMS 0.000252606 Search for a local minimum. Step number 5 out of a maximum of 88 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 5 DE= -1.31D-04 DEPred=-1.36D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 1.4270D+00 9.0721D-02 Trust test= 9.66D-01 RLast= 3.02D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01262 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06889 0.07215 0.15081 Eigenvalues --- 0.15957 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16076 0.20242 0.22023 0.23050 0.24937 Eigenvalues --- 0.24964 0.25001 0.25043 0.28122 0.31705 Eigenvalues --- 0.34655 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34822 0.35012 0.35558 0.38170 0.40608 Eigenvalues --- 0.41720 0.41813 0.46751 0.67514 0.79030 RFO step: Lambda=-1.46365026D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.08000. Iteration 1 RMS(Cart)= 0.00090618 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 4.55D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89908 -0.00013 -0.00023 0.00026 0.00003 2.89911 R2 2.05899 -0.00002 -0.00002 -0.00003 -0.00004 2.05895 R3 2.06669 -0.00001 0.00001 0.00005 0.00005 2.06674 R4 2.06669 -0.00001 0.00001 0.00005 0.00005 2.06674 R5 2.73703 -0.00124 -0.00123 -0.00300 -0.00424 2.73279 R6 2.33976 0.00086 -0.00058 0.00210 0.00151 2.34128 R7 2.68177 0.00030 -0.00039 0.00159 0.00120 2.68297 R8 2.67977 0.00006 -0.00021 0.00058 0.00036 2.68014 R9 2.58687 0.00002 -0.00036 -0.00003 -0.00039 2.58648 R10 2.05006 0.00010 -0.00010 0.00045 0.00036 2.05041 R11 2.73944 0.00083 0.00029 0.00259 0.00287 2.74231 R12 2.05191 -0.00001 -0.00017 0.00036 0.00019 2.05211 R13 2.73625 0.00071 0.00030 0.00227 0.00257 2.73882 R14 2.37804 -0.00089 0.00039 -0.00293 -0.00254 2.37550 R15 2.59246 0.00016 -0.00035 0.00032 -0.00004 2.59243 R16 2.05153 0.00000 -0.00017 0.00037 0.00021 2.05174 R17 2.05163 0.00016 -0.00008 0.00060 0.00052 2.05215 A1 1.88710 -0.00011 -0.00008 -0.00074 -0.00082 1.88628 A2 1.94630 0.00000 0.00019 0.00005 0.00025 1.94654 A3 1.94630 0.00000 0.00019 0.00005 0.00025 1.94654 A4 1.90490 0.00007 -0.00008 0.00046 0.00038 1.90528 A5 1.90490 0.00007 -0.00008 0.00046 0.00038 1.90528 A6 1.87384 -0.00001 -0.00016 -0.00025 -0.00041 1.87343 A7 2.07203 -0.00001 -0.00030 0.00028 -0.00002 2.07202 A8 2.05033 0.00000 -0.00013 -0.00016 -0.00029 2.05004 A9 2.16083 0.00001 0.00043 -0.00012 0.00031 2.16113 A10 2.09692 0.00014 -0.00002 0.00081 0.00079 2.09771 A11 2.15356 -0.00012 0.00029 -0.00030 -0.00001 2.15354 A12 2.03270 -0.00002 -0.00027 -0.00050 -0.00078 2.03193 A13 2.13337 0.00007 0.00010 0.00049 0.00059 2.13396 A14 2.04832 -0.00016 -0.00029 -0.00081 -0.00110 2.04723 A15 2.10149 0.00009 0.00018 0.00032 0.00051 2.10200 A16 2.13581 0.00015 0.00055 0.00030 0.00084 2.13666 A17 2.10806 0.00008 -0.00009 0.00085 0.00076 2.10882 A18 2.03931 -0.00022 -0.00045 -0.00114 -0.00160 2.03771 A19 1.99652 -0.00044 -0.00098 -0.00122 -0.00220 1.99432 A20 2.14361 0.00020 0.00049 0.00056 0.00105 2.14466 A21 2.14306 0.00023 0.00049 0.00065 0.00115 2.14420 A22 2.13381 0.00015 0.00046 0.00048 0.00094 2.13475 A23 2.04185 -0.00021 -0.00043 -0.00110 -0.00152 2.04033 A24 2.10752 0.00007 -0.00003 0.00061 0.00058 2.10810 A25 2.13415 0.00009 0.00015 0.00045 0.00060 2.13476 A26 2.08338 -0.00009 -0.00018 -0.00018 -0.00037 2.08301 A27 2.06565 -0.00001 0.00004 -0.00027 -0.00024 2.06542 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 -1.04732 0.00001 -0.00003 0.00012 0.00009 -1.04722 D4 2.09428 0.00001 -0.00003 0.00012 0.00009 2.09437 D5 1.04732 -0.00001 0.00003 -0.00012 -0.00009 1.04722 D6 -2.09428 -0.00001 0.00003 -0.00012 -0.00009 -2.09437 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.002485 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-8.289511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040391 0.000000 0.063483 2 6 0 0.046056 0.000000 1.597615 3 6 0 1.316867 0.000000 2.287788 4 6 0 1.358586 0.000000 3.706940 5 6 0 2.536895 0.000000 4.403315 6 6 0 3.829945 0.000000 3.744594 7 6 0 3.760926 0.000000 2.296918 8 6 0 2.567903 0.000000 1.619663 9 1 0 2.591460 0.000000 0.533967 10 1 0 4.704669 0.000000 1.760104 11 8 0 4.917224 0.000000 4.375484 12 1 0 2.541510 0.000000 5.489232 13 1 0 0.409423 0.000000 4.232664 14 8 0 -1.051204 0.000000 2.172956 15 1 0 -0.996625 0.000000 -0.270753 16 1 0 0.547569 0.881079 -0.339735 17 1 0 0.547569 -0.881079 -0.339735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534143 0.000000 3 C 2.564551 1.446132 0.000000 4 C 3.874586 2.484348 1.419766 0.000000 5 C 5.006663 3.751830 2.442115 1.368704 0.000000 6 C 5.283114 4.350555 2.904797 2.471645 1.451168 7 C 4.339426 3.780117 2.444077 2.785570 2.436218 8 C 2.968167 2.521943 1.418268 2.412297 2.783825 9 H 2.594091 2.758700 2.168058 3.404077 3.869732 10 H 4.963266 4.661445 3.428652 3.871233 3.418451 11 O 6.509750 5.607569 4.161856 3.620891 2.380491 12 H 5.974475 4.622983 3.427681 2.139129 1.085928 13 H 4.185481 2.659984 2.146159 1.085033 2.134306 14 O 2.375175 1.238950 2.370853 2.856606 4.224802 15 H 1.089548 2.139622 3.449402 4.622668 5.859409 16 H 1.093670 2.186582 2.876108 4.220146 5.218260 17 H 1.093670 2.186582 2.876108 4.220146 5.218260 6 7 8 9 10 6 C 0.000000 7 C 1.449320 0.000000 8 C 2.471454 1.371852 0.000000 9 H 3.441217 2.115573 1.085951 0.000000 10 H 2.168720 1.085734 2.141376 2.443166 0.000000 11 O 1.257059 2.378541 3.621306 4.490705 2.624003 12 H 2.168831 3.417286 3.869660 4.955517 4.311109 13 H 3.455167 3.870360 3.389220 4.294374 4.956076 14 O 5.127929 4.813727 3.661157 3.994407 5.770660 15 H 6.278438 5.406221 4.034790 3.677217 6.052200 16 H 5.313383 4.248989 2.949117 2.391055 4.739947 17 H 5.313383 4.248989 2.949117 2.391055 4.739947 11 12 13 14 15 11 O 0.000000 12 H 2.623824 0.000000 13 H 4.510063 2.474825 0.000000 14 O 6.361860 4.889303 2.525040 0.000000 15 H 7.520713 6.759869 4.717810 2.444318 0.000000 16 H 6.488719 6.223260 4.658564 3.105800 1.779212 17 H 6.488719 6.223260 4.658564 3.105800 1.779212 16 17 16 H 0.000000 17 H 1.762158 0.000000 Stoichiometry C8H7O2(1-) Framework group CS[SG(C8H5O2),X(H2)] Deg. of freedom 30 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 -1.457477 -2.742550 0.000000 2 6 0 -0.075423 -2.076576 0.000000 3 6 0 0.000000 -0.632412 0.000000 4 6 0 1.262758 0.016570 0.000000 5 6 0 1.383625 1.379926 0.000000 6 6 0 0.232146 2.263094 0.000000 7 6 0 -1.044594 1.577188 0.000000 8 6 0 -1.141869 0.208789 0.000000 9 1 0 -2.131814 -0.237640 0.000000 10 1 0 -1.935586 2.197634 0.000000 11 8 0 0.333128 3.516090 0.000000 12 1 0 2.361635 1.851874 0.000000 13 1 0 2.146076 -0.613545 0.000000 14 8 0 0.916469 -2.818969 0.000000 15 1 0 -1.312393 -3.822396 0.000000 16 1 0 -2.039844 -2.458538 0.881079 17 1 0 -2.039844 -2.458538 -0.881079 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6734415 0.8045343 0.6626962 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 241 symmetry adapted cartesian basis functions of A' symmetry. There are 91 symmetry adapted cartesian basis functions of A" symmetry. There are 221 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.2377877164 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 312 RedAO= T EigKep= 2.61D-06 NBF= 221 91 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 221 91 Initial guess from the checkpoint file: "/scratch/webmo-13362/401925/Gau-7046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000120 Ang= 0.01 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -459.722202138 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000105900 0.000000000 0.000015137 2 6 0.000332806 0.000000000 -0.000192248 3 6 -0.000082754 0.000000000 0.000080386 4 6 0.000064476 0.000000000 0.000107975 5 6 -0.000181657 0.000000000 0.000029541 6 6 0.000038843 0.000000000 -0.000076120 7 6 0.000012545 0.000000000 -0.000099650 8 6 0.000044034 0.000000000 -0.000007113 9 1 -0.000007556 0.000000000 0.000029584 10 1 -0.000025534 0.000000000 0.000032367 11 8 0.000077342 0.000000000 0.000061295 12 1 0.000021328 0.000000000 -0.000042397 13 1 0.000006012 0.000000000 -0.000039668 14 8 -0.000170468 0.000000000 0.000026476 15 1 0.000013063 0.000000000 0.000010941 16 1 -0.000018290 -0.000005269 0.000031747 17 1 -0.000018290 0.000005269 0.000031747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332806 RMS 0.000075481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181512 RMS 0.000042230 Search for a local minimum. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.57D-06 DEPred=-8.29D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-03 DXNew= 1.4270D+00 2.3899D-02 Trust test= 1.03D+00 RLast= 7.97D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01262 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06889 0.07218 0.14973 Eigenvalues --- 0.15780 0.16000 0.16000 0.16005 0.16022 Eigenvalues --- 0.16039 0.19954 0.22012 0.23048 0.24036 Eigenvalues --- 0.24975 0.25001 0.25214 0.28609 0.32112 Eigenvalues --- 0.34586 0.34799 0.34813 0.34813 0.34813 Eigenvalues --- 0.34842 0.34978 0.35139 0.38166 0.41053 Eigenvalues --- 0.41649 0.41821 0.47412 0.67510 0.75518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.48381389D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03636 -0.03636 Iteration 1 RMS(Cart)= 0.00039097 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.41D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89911 -0.00009 0.00000 -0.00030 -0.00030 2.89881 R2 2.05895 -0.00002 0.00000 -0.00005 -0.00005 2.05890 R3 2.06674 -0.00002 0.00000 -0.00007 -0.00007 2.06667 R4 2.06674 -0.00002 0.00000 -0.00007 -0.00007 2.06667 R5 2.73279 0.00001 -0.00015 0.00005 -0.00010 2.73269 R6 2.34128 0.00016 0.00006 0.00024 0.00030 2.34158 R7 2.68297 0.00002 0.00004 0.00005 0.00009 2.68306 R8 2.68014 0.00003 0.00001 0.00009 0.00010 2.68024 R9 2.58648 -0.00007 -0.00001 -0.00020 -0.00021 2.58626 R10 2.05041 -0.00002 0.00001 -0.00007 -0.00006 2.05036 R11 2.74231 0.00011 0.00010 0.00027 0.00037 2.74268 R12 2.05211 -0.00004 0.00001 -0.00012 -0.00011 2.05200 R13 2.73882 0.00003 0.00009 0.00006 0.00015 2.73897 R14 2.37550 0.00010 -0.00009 0.00012 0.00003 2.37553 R15 2.59243 -0.00002 0.00000 -0.00007 -0.00007 2.59236 R16 2.05174 -0.00004 0.00001 -0.00011 -0.00010 2.05164 R17 2.05215 -0.00003 0.00002 -0.00009 -0.00007 2.05208 A1 1.88628 0.00000 -0.00003 -0.00001 -0.00004 1.88624 A2 1.94654 -0.00003 0.00001 -0.00016 -0.00015 1.94639 A3 1.94654 -0.00003 0.00001 -0.00016 -0.00015 1.94639 A4 1.90528 0.00001 0.00001 0.00005 0.00007 1.90535 A5 1.90528 0.00001 0.00001 0.00005 0.00007 1.90535 A6 1.87343 0.00003 -0.00001 0.00024 0.00023 1.87366 A7 2.07202 0.00018 0.00000 0.00077 0.00077 2.07278 A8 2.05004 -0.00016 -0.00001 -0.00066 -0.00067 2.04936 A9 2.16113 -0.00002 0.00001 -0.00011 -0.00009 2.16104 A10 2.09771 0.00002 0.00003 0.00008 0.00011 2.09782 A11 2.15354 -0.00002 0.00000 -0.00008 -0.00008 2.15346 A12 2.03193 0.00001 -0.00003 0.00001 -0.00002 2.03191 A13 2.13396 -0.00001 0.00002 -0.00004 -0.00002 2.13394 A14 2.04723 -0.00003 -0.00004 -0.00019 -0.00023 2.04699 A15 2.10200 0.00004 0.00002 0.00023 0.00025 2.10225 A16 2.13666 0.00001 0.00003 0.00004 0.00007 2.13672 A17 2.10882 0.00001 0.00003 0.00012 0.00014 2.10896 A18 2.03771 -0.00003 -0.00006 -0.00015 -0.00021 2.03750 A19 1.99432 -0.00001 -0.00008 0.00002 -0.00006 1.99426 A20 2.14466 -0.00001 0.00004 -0.00009 -0.00005 2.14461 A21 2.14420 0.00002 0.00004 0.00007 0.00011 2.14432 A22 2.13475 -0.00002 0.00003 -0.00012 -0.00008 2.13467 A23 2.04033 -0.00001 -0.00006 -0.00005 -0.00011 2.04022 A24 2.10810 0.00003 0.00002 0.00017 0.00019 2.10829 A25 2.13476 0.00002 0.00002 0.00010 0.00012 2.13488 A26 2.08301 -0.00002 -0.00001 -0.00008 -0.00009 2.08292 A27 2.06542 0.00000 -0.00001 -0.00002 -0.00003 2.06539 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 -1.04722 0.00000 0.00000 -0.00004 -0.00004 -1.04726 D4 2.09437 0.00000 0.00000 -0.00004 -0.00004 2.09433 D5 1.04722 0.00000 0.00000 0.00004 0.00004 1.04726 D6 -2.09437 0.00000 0.00000 0.00004 0.00004 -2.09433 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001261 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.361919D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4461 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2389 -DE/DX = 0.0002 ! ! R7 R(3,4) 1.4198 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4183 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3687 -DE/DX = -0.0001 ! ! R10 R(4,13) 1.085 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4512 -DE/DX = 0.0001 ! ! R12 R(5,12) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4493 -DE/DX = 0.0 ! ! R14 R(6,11) 1.2571 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.3719 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0857 -DE/DX = 0.0 ! ! R17 R(8,9) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.076 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.5288 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5288 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.1645 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.1645 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.3397 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.7178 -DE/DX = 0.0002 ! ! A8 A(1,2,14) 117.4584 -DE/DX = -0.0002 ! ! A9 A(3,2,14) 123.8238 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.1901 -DE/DX = 0.0 ! ! A11 A(2,3,8) 123.389 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.4209 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.2667 -DE/DX = 0.0 ! ! A14 A(3,4,13) 117.2974 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.4359 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.4214 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.8263 -DE/DX = 0.0 ! ! A18 A(6,5,12) 116.7523 -DE/DX = 0.0 ! ! A19 A(5,6,7) 114.2662 -DE/DX = 0.0 ! ! A20 A(5,6,11) 122.88 -DE/DX = 0.0 ! ! A21 A(7,6,11) 122.8538 -DE/DX = 0.0 ! ! A22 A(6,7,8) 122.3122 -DE/DX = 0.0 ! ! A23 A(6,7,10) 116.9023 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.7854 -DE/DX = 0.0 ! ! A25 A(3,8,7) 122.3125 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.3477 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.3397 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -60.0013 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 119.9987 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 60.0013 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -119.9987 -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(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 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(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 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(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 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(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 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 0.040391 0.000000 0.063483 2 6 0 0.046056 0.000000 1.597615 3 6 0 1.316867 0.000000 2.287788 4 6 0 1.358586 0.000000 3.706940 5 6 0 2.536895 0.000000 4.403315 6 6 0 3.829945 0.000000 3.744594 7 6 0 3.760926 0.000000 2.296918 8 6 0 2.567903 0.000000 1.619663 9 1 0 2.591460 0.000000 0.533967 10 1 0 4.704669 0.000000 1.760104 11 8 0 4.917224 0.000000 4.375484 12 1 0 2.541510 0.000000 5.489232 13 1 0 0.409423 0.000000 4.232664 14 8 0 -1.051204 0.000000 2.172956 15 1 0 -0.996625 0.000000 -0.270753 16 1 0 0.547569 0.881079 -0.339735 17 1 0 0.547569 -0.881079 -0.339735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534143 0.000000 3 C 2.564551 1.446132 0.000000 4 C 3.874586 2.484348 1.419766 0.000000 5 C 5.006663 3.751830 2.442115 1.368704 0.000000 6 C 5.283114 4.350555 2.904797 2.471645 1.451168 7 C 4.339426 3.780117 2.444077 2.785570 2.436218 8 C 2.968167 2.521943 1.418268 2.412297 2.783825 9 H 2.594091 2.758700 2.168058 3.404077 3.869732 10 H 4.963266 4.661445 3.428652 3.871233 3.418451 11 O 6.509750 5.607569 4.161856 3.620891 2.380491 12 H 5.974475 4.622983 3.427681 2.139129 1.085928 13 H 4.185481 2.659984 2.146159 1.085033 2.134306 14 O 2.375175 1.238950 2.370853 2.856606 4.224802 15 H 1.089548 2.139622 3.449402 4.622668 5.859409 16 H 1.093670 2.186582 2.876108 4.220146 5.218260 17 H 1.093670 2.186582 2.876108 4.220146 5.218260 6 7 8 9 10 6 C 0.000000 7 C 1.449320 0.000000 8 C 2.471454 1.371852 0.000000 9 H 3.441217 2.115573 1.085951 0.000000 10 H 2.168720 1.085734 2.141376 2.443166 0.000000 11 O 1.257059 2.378541 3.621306 4.490705 2.624003 12 H 2.168831 3.417286 3.869660 4.955517 4.311109 13 H 3.455167 3.870360 3.389220 4.294374 4.956076 14 O 5.127929 4.813727 3.661157 3.994407 5.770660 15 H 6.278438 5.406221 4.034790 3.677217 6.052200 16 H 5.313383 4.248989 2.949117 2.391055 4.739947 17 H 5.313383 4.248989 2.949117 2.391055 4.739947 11 12 13 14 15 11 O 0.000000 12 H 2.623824 0.000000 13 H 4.510063 2.474825 0.000000 14 O 6.361860 4.889303 2.525040 0.000000 15 H 7.520713 6.759869 4.717810 2.444318 0.000000 16 H 6.488719 6.223260 4.658564 3.105800 1.779212 17 H 6.488719 6.223260 4.658564 3.105800 1.779212 16 17 16 H 0.000000 17 H 1.762158 0.000000 Stoichiometry C8H7O2(1-) Framework group CS[SG(C8H5O2),X(H2)] Deg. of freedom 30 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 -1.457477 -2.742550 0.000000 2 6 0 -0.075423 -2.076576 0.000000 3 6 0 0.000000 -0.632412 0.000000 4 6 0 1.262758 0.016570 0.000000 5 6 0 1.383625 1.379926 0.000000 6 6 0 0.232146 2.263094 0.000000 7 6 0 -1.044594 1.577188 0.000000 8 6 0 -1.141869 0.208789 0.000000 9 1 0 -2.131814 -0.237640 0.000000 10 1 0 -1.935586 2.197634 0.000000 11 8 0 0.333128 3.516090 0.000000 12 1 0 2.361635 1.851874 0.000000 13 1 0 2.146076 -0.613545 0.000000 14 8 0 0.916469 -2.818969 0.000000 15 1 0 -1.312393 -3.822396 0.000000 16 1 0 -2.039844 -2.458538 0.881079 17 1 0 -2.039844 -2.458538 -0.881079 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6734415 0.8045343 0.6626962 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.95190 -18.90945 -10.10837 -10.07058 -10.04715 Alpha occ. eigenvalues -- -10.03576 -10.02783 -10.01707 -10.01150 -10.01027 Alpha occ. eigenvalues -- -0.88002 -0.83284 -0.69573 -0.62092 -0.59875 Alpha occ. eigenvalues -- -0.56956 -0.46108 -0.45432 -0.40507 -0.34979 Alpha occ. eigenvalues -- -0.32243 -0.31288 -0.30247 -0.29106 -0.27655 Alpha occ. eigenvalues -- -0.26929 -0.25162 -0.24224 -0.22255 -0.21895 Alpha occ. eigenvalues -- -0.19663 -0.16340 -0.11406 -0.10922 -0.07552 Alpha occ. eigenvalues -- -0.04595 Alpha virt. eigenvalues -- 0.09804 0.10254 0.12884 0.13558 0.13581 Alpha virt. eigenvalues -- 0.14862 0.15255 0.15543 0.16639 0.17497 Alpha virt. eigenvalues -- 0.18065 0.18560 0.20002 0.20399 0.20684 Alpha virt. eigenvalues -- 0.20965 0.21889 0.22480 0.23431 0.25045 Alpha virt. eigenvalues -- 0.25859 0.26035 0.26602 0.27595 0.27891 Alpha virt. eigenvalues -- 0.28463 0.29287 0.29993 0.30023 0.30916 Alpha virt. eigenvalues -- 0.31054 0.32134 0.33481 0.33715 0.34312 Alpha virt. eigenvalues -- 0.34418 0.35121 0.35413 0.36122 0.36447 Alpha virt. eigenvalues -- 0.36945 0.39056 0.39629 0.41219 0.41243 Alpha virt. eigenvalues -- 0.41722 0.42009 0.43541 0.43904 0.44628 Alpha virt. eigenvalues -- 0.46668 0.47677 0.48988 0.49705 0.51551 Alpha virt. eigenvalues -- 0.53384 0.53716 0.55162 0.56070 0.60192 Alpha virt. eigenvalues -- 0.61722 0.63007 0.63877 0.64482 0.65115 Alpha virt. eigenvalues -- 0.66682 0.66788 0.68216 0.68824 0.68956 Alpha virt. eigenvalues -- 0.70666 0.71622 0.73752 0.73914 0.74281 Alpha virt. eigenvalues -- 0.74889 0.76384 0.77062 0.79890 0.80167 Alpha virt. eigenvalues -- 0.80469 0.82400 0.82927 0.83346 0.84745 Alpha virt. eigenvalues -- 0.85617 0.86612 0.86747 0.89895 0.91534 Alpha virt. eigenvalues -- 0.91914 0.92604 0.92687 0.93209 0.97010 Alpha virt. eigenvalues -- 0.97534 0.98704 0.99038 0.99740 1.00446 Alpha virt. eigenvalues -- 1.02917 1.03339 1.05321 1.11537 1.13348 Alpha virt. eigenvalues -- 1.15004 1.15665 1.18206 1.19503 1.22607 Alpha virt. eigenvalues -- 1.25512 1.25911 1.26773 1.26875 1.27866 Alpha virt. eigenvalues -- 1.30117 1.31495 1.31953 1.33172 1.35355 Alpha virt. eigenvalues -- 1.37253 1.37863 1.39527 1.40118 1.41153 Alpha virt. eigenvalues -- 1.43380 1.44193 1.44339 1.47426 1.49301 Alpha virt. eigenvalues -- 1.50404 1.51584 1.52584 1.56590 1.57135 Alpha virt. eigenvalues -- 1.63152 1.64975 1.65704 1.67793 1.72304 Alpha virt. eigenvalues -- 1.78162 1.78321 1.81476 1.83588 1.84992 Alpha virt. eigenvalues -- 1.86019 1.87280 1.90769 1.91753 1.93847 Alpha virt. eigenvalues -- 1.95325 1.96538 2.00579 2.01613 2.08826 Alpha virt. eigenvalues -- 2.09905 2.10755 2.15351 2.17600 2.18527 Alpha virt. eigenvalues -- 2.24948 2.33897 2.34151 2.37730 2.41518 Alpha virt. eigenvalues -- 2.45407 2.47213 2.50480 2.50544 2.54834 Alpha virt. eigenvalues -- 2.62360 2.67827 2.69776 2.75506 2.75604 Alpha virt. eigenvalues -- 2.78241 2.80263 2.81321 2.82969 2.85336 Alpha virt. eigenvalues -- 2.90357 2.91075 2.91916 2.93128 2.95597 Alpha virt. eigenvalues -- 3.01029 3.02787 3.03318 3.06550 3.09777 Alpha virt. eigenvalues -- 3.16140 3.19155 3.23183 3.25651 3.25873 Alpha virt. eigenvalues -- 3.26736 3.27771 3.30840 3.34128 3.35553 Alpha virt. eigenvalues -- 3.41702 3.44071 3.45917 3.47015 3.49764 Alpha virt. eigenvalues -- 3.51544 3.51892 3.53145 3.54004 3.55397 Alpha virt. eigenvalues -- 3.58498 3.60664 3.62436 3.62575 3.63638 Alpha virt. eigenvalues -- 3.67951 3.70963 3.72189 3.74297 3.74506 Alpha virt. eigenvalues -- 3.76159 3.77810 3.79926 3.81079 3.81381 Alpha virt. eigenvalues -- 3.85304 3.85420 3.86201 3.91552 3.92689 Alpha virt. eigenvalues -- 3.93619 3.96584 4.03260 4.05436 4.08187 Alpha virt. eigenvalues -- 4.11043 4.20281 4.21594 4.26370 4.28393 Alpha virt. eigenvalues -- 4.30918 4.31837 4.42801 4.47768 4.59957 Alpha virt. eigenvalues -- 4.68900 4.84885 4.88451 5.07835 5.23111 Alpha virt. eigenvalues -- 5.26597 5.31434 5.53026 5.60701 6.16934 Alpha virt. eigenvalues -- 6.20274 6.97268 7.01040 7.02779 7.07726 Alpha virt. eigenvalues -- 7.20651 7.23159 7.40856 7.43122 7.44658 Alpha virt. eigenvalues -- 7.47580 23.87257 24.08403 24.15762 24.19338 Alpha virt. eigenvalues -- 24.22963 24.28167 24.29563 24.38267 50.20664 Alpha virt. eigenvalues -- 50.24972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.702584 0.142897 -0.400831 -0.059993 0.015681 0.001093 2 C 0.142897 6.642286 -1.407365 -0.290473 0.319573 -0.189765 3 C -0.400831 -1.407365 7.600992 -0.041194 -0.106806 -0.437253 4 C -0.059993 -0.290473 -0.041194 6.601742 -0.394803 0.477577 5 C 0.015681 0.319573 -0.106806 -0.394803 7.677492 -0.250483 6 C 0.001093 -0.189765 -0.437253 0.477577 -0.250483 5.651368 7 C -0.065766 0.296482 0.104341 -0.244106 -1.376990 -0.425572 8 C 0.017760 -0.120106 -0.007869 -0.157136 -0.254881 0.772864 9 H -0.035056 0.072092 -0.120466 0.045137 -0.020595 -0.011106 10 H 0.002476 0.001000 0.009487 -0.029680 0.075619 -0.009362 11 O -0.000429 0.008062 0.032107 -0.089570 -0.147457 0.568188 12 H -0.000429 0.007821 0.002729 -0.160201 0.445770 -0.016122 13 H 0.006439 0.015182 -0.048894 0.392767 -0.055579 0.000011 14 O -0.050615 0.341070 -0.182789 0.112652 0.042430 -0.002519 15 H 0.444928 -0.039916 -0.012707 0.004089 0.000369 -0.000590 16 H 0.399854 -0.071631 0.016504 -0.009462 0.001260 0.000361 17 H 0.399854 -0.071631 0.016504 -0.009462 0.001260 0.000361 7 8 9 10 11 12 1 C -0.065766 0.017760 -0.035056 0.002476 -0.000429 -0.000429 2 C 0.296482 -0.120106 0.072092 0.001000 0.008062 0.007821 3 C 0.104341 -0.007869 -0.120466 0.009487 0.032107 0.002729 4 C -0.244106 -0.157136 0.045137 -0.029680 -0.089570 -0.160201 5 C -1.376990 -0.254881 -0.020595 0.075619 -0.147457 0.445770 6 C -0.425572 0.772864 -0.011106 -0.009362 0.568188 -0.016122 7 C 8.623080 -1.228716 0.099399 0.379195 -0.163507 0.087157 8 C -1.228716 7.848715 0.275390 -0.100685 -0.100007 -0.039396 9 H 0.099399 0.275390 0.659334 -0.011045 -0.001043 0.000180 10 H 0.379195 -0.100685 -0.011045 0.628745 0.007746 -0.000677 11 O -0.163507 -0.100007 -0.001043 0.007746 8.523903 0.007698 12 H 0.087157 -0.039396 0.000180 -0.000677 0.007698 0.626020 13 H -0.036439 0.052910 -0.000787 0.000150 -0.000862 -0.009933 14 O 0.006939 -0.133814 0.000084 0.000017 -0.000030 0.000226 15 H 0.000800 -0.016149 0.000406 -0.000003 0.000000 0.000000 16 H 0.010777 0.017039 -0.002067 -0.000003 0.000004 -0.000001 17 H 0.010777 0.017039 -0.002067 -0.000003 0.000004 -0.000001 13 14 15 16 17 1 C 0.006439 -0.050615 0.444928 0.399854 0.399854 2 C 0.015182 0.341070 -0.039916 -0.071631 -0.071631 3 C -0.048894 -0.182789 -0.012707 0.016504 0.016504 4 C 0.392767 0.112652 0.004089 -0.009462 -0.009462 5 C -0.055579 0.042430 0.000369 0.001260 0.001260 6 C 0.000011 -0.002519 -0.000590 0.000361 0.000361 7 C -0.036439 0.006939 0.000800 0.010777 0.010777 8 C 0.052910 -0.133814 -0.016149 0.017039 0.017039 9 H -0.000787 0.000084 0.000406 -0.002067 -0.002067 10 H 0.000150 0.000017 -0.000003 -0.000003 -0.000003 11 O -0.000862 -0.000030 0.000000 0.000004 0.000004 12 H -0.009933 0.000226 0.000000 -0.000001 -0.000001 13 H 0.594970 0.002437 -0.000031 0.000029 0.000029 14 O 0.002437 8.435403 0.000091 0.004415 0.004415 15 H -0.000031 0.000091 0.552673 -0.027609 -0.027609 16 H 0.000029 0.004415 -0.027609 0.583215 -0.037724 17 H 0.000029 0.004415 -0.027609 -0.037724 0.583215 Mulliken charges: 1 1 C -0.520447 2 C 0.344420 3 C 0.983510 4 C -0.147882 5 C 0.028139 6 C -0.129051 7 C -0.077849 8 C -0.842957 9 H 0.052212 10 H 0.047023 11 O -0.644806 12 H 0.049159 13 H 0.087602 14 O -0.580412 15 H 0.121257 16 H 0.115041 17 H 0.115041 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.169107 2 C 0.344420 3 C 0.983510 4 C -0.060281 5 C 0.077298 6 C -0.129051 7 C -0.030826 8 C -0.790746 11 O -0.644806 14 O -0.580412 Electronic spatial extent (au): = 1659.5308 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9161 Y= -4.1303 Z= 0.0000 Tot= 5.0560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3442 YY= -111.3588 ZZ= -63.9688 XY= 3.4988 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.5464 YY= -31.4682 ZZ= 15.9218 XY= 3.4988 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0639 YYY= -77.9552 ZZZ= 0.0000 XYY= -28.9739 XXY= 5.0523 XXZ= 0.0000 XZZ= 0.2281 YZZ= -4.1175 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -509.0364 YYYY= -2348.4172 ZZZZ= -84.6545 XXXY= -89.8813 XXXZ= 0.0000 YYYX= -77.9372 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -404.7064 XXZZ= -105.2699 YYZZ= -301.5451 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.4657 N-N= 4.702377877164D+02 E-N=-2.025934689237D+03 KE= 4.578967465759D+02 Symmetry A' KE= 4.417417232509D+02 Symmetry A" KE= 1.615502332498D+01 B after Tr= 0.019383 0.000000 0.013214 Rot= 1.000000 0.000000 0.000240 0.000000 Ang= 0.03 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,B9,8,A8,3,D7,0 O,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.53414257 B2=1.44613162 B3=1.41976587 B4=1.36870369 B5=1.45116797 B6=1.44932034 B7=1.41826791 B8=1.08595134 B9=1.08573449 B10=1.25705901 B11=1.08592769 B12=1.08503251 B13=1.2389499 B14=1.08954847 B15=1.09367049 B16=1.09367049 A1=118.71780738 A2=120.19008923 A3=122.26670756 A4=122.42142276 A5=114.26621197 A6=116.42089917 A7=119.34774194 A8=120.78541027 A9=122.87998273 A10=116.75228029 A11=120.43592995 A12=117.45836983 A13=108.0759836 A14=111.52878374 A15=111.52878374 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=-60.00134774 D14=60.00134774 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C8H7O2(1-)\CESCHWARZ\31 -Jul-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H7O2 (-1)\\-1,1\C,0.0391606636,0.,0.0643898696\C,0.0448259161,0.,1.59852198 34\C,1.3156361399,0.,2.288694453\C,1.3573555692,0.,3.7078472332\C,2.53 56649184,0.,4.4042213179\C,3.8287141136,0.,3.7455011453\C,3.7596958738 ,0.,2.2978251026\C,2.5666728417,0.,1.6205694296\H,2.5902297174,0.,0.53 48736234\H,4.7034380931,0.,1.7610104242\O,4.9159932014,0.,4.3763906304 \H,2.5402790627,0.,5.4901392037\H,0.4081924329,0.,4.2335704446\O,-1.05 24343138,0.,2.1738626054\H,-0.997855424,0.,-0.2698458341\H,0.546338769 2,0.8810791385,-0.3388284994\H,0.5463387692,-0.8810791385,-0.338828499 4\\Version=EM64L-G09RevD.01\State=1-A'\HF=-459.7222021\RMSD=5.714e-09\ RMSF=7.548e-05\Dipole=-0.9722615,0.,-1.7353802\Quadrupole=-18.9320681, 11.8374688,7.0945993,0.,-11.9527691,0.\PG=CS [SG(C8H5O2),X(H2)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 54 minutes 2.2 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 19:00:25 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-13362/401925/Gau-7046.chk" ---------- C8H7O2(-1) ---------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.040391132,0.,0.0634831264 C,0,0.0460563844,0.,1.5976152402 C,0,1.3168666083,0.,2.2877877098 C,0,1.3585860376,0.,3.70694049 C,0,2.5368953868,0.,4.4033145747 C,0,3.829944582,0.,3.7445944021 C,0,3.7609263422,0.,2.2969183594 C,0,2.5679033101,0.,1.6196626864 H,0,2.5914601858,0.,0.5339668802 H,0,4.7046685615,0.,1.760103681 O,0,4.9172236698,0.,4.3754838872 H,0,2.5415095311,0.,5.4892324604 H,0,0.4094229013,0.,4.2326637014 O,0,-1.0512038455,0.,2.1729558622 H,0,-0.9966249556,0.,-0.2707525773 H,0,0.5475692376,0.8810791385,-0.3397352426 H,0,0.5475692376,-0.8810791385,-0.3397352426 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4461 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2389 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4198 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4183 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3687 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.085 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4512 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0859 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4493 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.2571 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3719 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.076 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.5288 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.5288 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.1645 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.1645 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.3397 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.7178 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.4584 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 123.8238 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.1901 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 123.389 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.4209 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.2667 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 117.2974 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.4359 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.4214 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.8263 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 116.7523 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 114.2662 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 122.88 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 122.8538 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 122.3122 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 116.9023 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.7854 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 122.3125 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 119.3477 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.3397 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -60.0013 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 119.9987 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 60.0013 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -119.9987 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(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 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(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 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(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 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(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 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 0.040391 0.000000 0.063483 2 6 0 0.046056 0.000000 1.597615 3 6 0 1.316867 0.000000 2.287788 4 6 0 1.358586 0.000000 3.706940 5 6 0 2.536895 0.000000 4.403315 6 6 0 3.829945 0.000000 3.744594 7 6 0 3.760926 0.000000 2.296918 8 6 0 2.567903 0.000000 1.619663 9 1 0 2.591460 0.000000 0.533967 10 1 0 4.704669 0.000000 1.760104 11 8 0 4.917224 0.000000 4.375484 12 1 0 2.541510 0.000000 5.489232 13 1 0 0.409423 0.000000 4.232664 14 8 0 -1.051204 0.000000 2.172956 15 1 0 -0.996625 0.000000 -0.270753 16 1 0 0.547569 0.881079 -0.339735 17 1 0 0.547569 -0.881079 -0.339735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534143 0.000000 3 C 2.564551 1.446132 0.000000 4 C 3.874586 2.484348 1.419766 0.000000 5 C 5.006663 3.751830 2.442115 1.368704 0.000000 6 C 5.283114 4.350555 2.904797 2.471645 1.451168 7 C 4.339426 3.780117 2.444077 2.785570 2.436218 8 C 2.968167 2.521943 1.418268 2.412297 2.783825 9 H 2.594091 2.758700 2.168058 3.404077 3.869732 10 H 4.963266 4.661445 3.428652 3.871233 3.418451 11 O 6.509750 5.607569 4.161856 3.620891 2.380491 12 H 5.974475 4.622983 3.427681 2.139129 1.085928 13 H 4.185481 2.659984 2.146159 1.085033 2.134306 14 O 2.375175 1.238950 2.370853 2.856606 4.224802 15 H 1.089548 2.139622 3.449402 4.622668 5.859409 16 H 1.093670 2.186582 2.876108 4.220146 5.218260 17 H 1.093670 2.186582 2.876108 4.220146 5.218260 6 7 8 9 10 6 C 0.000000 7 C 1.449320 0.000000 8 C 2.471454 1.371852 0.000000 9 H 3.441217 2.115573 1.085951 0.000000 10 H 2.168720 1.085734 2.141376 2.443166 0.000000 11 O 1.257059 2.378541 3.621306 4.490705 2.624003 12 H 2.168831 3.417286 3.869660 4.955517 4.311109 13 H 3.455167 3.870360 3.389220 4.294374 4.956076 14 O 5.127929 4.813727 3.661157 3.994407 5.770660 15 H 6.278438 5.406221 4.034790 3.677217 6.052200 16 H 5.313383 4.248989 2.949117 2.391055 4.739947 17 H 5.313383 4.248989 2.949117 2.391055 4.739947 11 12 13 14 15 11 O 0.000000 12 H 2.623824 0.000000 13 H 4.510063 2.474825 0.000000 14 O 6.361860 4.889303 2.525040 0.000000 15 H 7.520713 6.759869 4.717810 2.444318 0.000000 16 H 6.488719 6.223260 4.658564 3.105800 1.779212 17 H 6.488719 6.223260 4.658564 3.105800 1.779212 16 17 16 H 0.000000 17 H 1.762158 0.000000 Stoichiometry C8H7O2(1-) Framework group CS[SG(C8H5O2),X(H2)] Deg. of freedom 30 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 -1.457477 -2.742550 0.000000 2 6 0 -0.075423 -2.076576 0.000000 3 6 0 0.000000 -0.632412 0.000000 4 6 0 1.262758 0.016570 0.000000 5 6 0 1.383625 1.379926 0.000000 6 6 0 0.232146 2.263094 0.000000 7 6 0 -1.044594 1.577188 0.000000 8 6 0 -1.141869 0.208789 0.000000 9 1 0 -2.131814 -0.237640 0.000000 10 1 0 -1.935586 2.197634 0.000000 11 8 0 0.333128 3.516090 0.000000 12 1 0 2.361635 1.851874 0.000000 13 1 0 2.146076 -0.613545 0.000000 14 8 0 0.916469 -2.818969 0.000000 15 1 0 -1.312393 -3.822396 0.000000 16 1 0 -2.039844 -2.458538 0.881079 17 1 0 -2.039844 -2.458538 -0.881079 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6734415 0.8045343 0.6626962 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 241 symmetry adapted cartesian basis functions of A' symmetry. There are 91 symmetry adapted cartesian basis functions of A" symmetry. There are 221 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.2377877164 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 312 RedAO= T EigKep= 2.61D-06 NBF= 221 91 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 221 91 Initial guess from the checkpoint file: "/scratch/webmo-13362/401925/Gau-7046.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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -459.722202138 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 312 NBasis= 312 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 312 NOA= 36 NOB= 36 NVA= 276 NVB= 276 **** Warning!!: The largest alpha MO coefficient is 0.19554362D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 1.95D-14 1.96D-09 XBig12= 4.33D+02 1.85D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.95D-14 1.96D-09 XBig12= 1.56D+02 2.35D+00. 51 vectors produced by pass 2 Test12= 1.95D-14 1.96D-09 XBig12= 1.60D+00 2.26D-01. 51 vectors produced by pass 3 Test12= 1.95D-14 1.96D-09 XBig12= 6.05D-03 1.40D-02. 51 vectors produced by pass 4 Test12= 1.95D-14 1.96D-09 XBig12= 1.61D-05 6.12D-04. 51 vectors produced by pass 5 Test12= 1.95D-14 1.96D-09 XBig12= 3.20D-08 2.33D-05. 24 vectors produced by pass 6 Test12= 1.95D-14 1.96D-09 XBig12= 6.04D-11 9.43D-07. 17 vectors produced by pass 7 Test12= 1.95D-14 1.96D-09 XBig12= 1.85D-12 2.89D-07. 12 vectors produced by pass 8 Test12= 1.95D-14 1.96D-09 XBig12= 8.96D-14 3.60D-08. 7 vectors produced by pass 9 Test12= 1.95D-14 1.96D-09 XBig12= 2.98D-16 2.79D-09. 4 vectors produced by pass 10 Test12= 1.95D-14 1.96D-09 XBig12= 4.42D-16 3.28D-09. 4 vectors produced by pass 11 Test12= 1.95D-14 1.96D-09 XBig12= 5.38D-16 3.73D-09. 4 vectors produced by pass 12 Test12= 1.95D-14 1.96D-09 XBig12= 9.02D-15 1.33D-08. 4 vectors produced by pass 13 Test12= 1.95D-14 1.96D-09 XBig12= 1.02D-14 2.44D-08. 4 vectors produced by pass 14 Test12= 1.95D-14 1.96D-09 XBig12= 4.67D-15 1.00D-08. 4 vectors produced by pass 15 Test12= 1.95D-14 1.96D-09 XBig12= 8.69D-15 1.23D-08. 4 vectors produced by pass 16 Test12= 1.95D-14 1.96D-09 XBig12= 1.69D-14 1.56D-08. 1 vectors produced by pass 17 Test12= 1.95D-14 1.96D-09 XBig12= 1.97D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 395 with 51 vectors. Isotropic polarizability for W= 0.000000 126.07 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.95190 -18.90945 -10.10837 -10.07058 -10.04715 Alpha occ. eigenvalues -- -10.03576 -10.02783 -10.01707 -10.01150 -10.01027 Alpha occ. eigenvalues -- -0.88002 -0.83284 -0.69573 -0.62092 -0.59875 Alpha occ. eigenvalues -- -0.56956 -0.46108 -0.45432 -0.40507 -0.34979 Alpha occ. eigenvalues -- -0.32243 -0.31288 -0.30247 -0.29106 -0.27655 Alpha occ. eigenvalues -- -0.26929 -0.25162 -0.24224 -0.22255 -0.21895 Alpha occ. eigenvalues -- -0.19663 -0.16340 -0.11406 -0.10922 -0.07552 Alpha occ. eigenvalues -- -0.04595 Alpha virt. eigenvalues -- 0.09804 0.10254 0.12884 0.13558 0.13581 Alpha virt. eigenvalues -- 0.14862 0.15255 0.15543 0.16639 0.17497 Alpha virt. eigenvalues -- 0.18065 0.18560 0.20002 0.20399 0.20684 Alpha virt. eigenvalues -- 0.20965 0.21889 0.22480 0.23431 0.25045 Alpha virt. eigenvalues -- 0.25859 0.26035 0.26602 0.27595 0.27891 Alpha virt. eigenvalues -- 0.28463 0.29287 0.29993 0.30023 0.30916 Alpha virt. eigenvalues -- 0.31054 0.32134 0.33481 0.33715 0.34312 Alpha virt. eigenvalues -- 0.34418 0.35121 0.35413 0.36122 0.36447 Alpha virt. eigenvalues -- 0.36945 0.39056 0.39629 0.41219 0.41243 Alpha virt. eigenvalues -- 0.41722 0.42009 0.43541 0.43904 0.44628 Alpha virt. eigenvalues -- 0.46668 0.47677 0.48988 0.49705 0.51551 Alpha virt. eigenvalues -- 0.53384 0.53716 0.55162 0.56070 0.60192 Alpha virt. eigenvalues -- 0.61722 0.63007 0.63877 0.64482 0.65115 Alpha virt. eigenvalues -- 0.66682 0.66788 0.68216 0.68824 0.68956 Alpha virt. eigenvalues -- 0.70666 0.71622 0.73752 0.73914 0.74281 Alpha virt. eigenvalues -- 0.74889 0.76384 0.77062 0.79890 0.80167 Alpha virt. eigenvalues -- 0.80469 0.82400 0.82927 0.83346 0.84745 Alpha virt. eigenvalues -- 0.85617 0.86612 0.86747 0.89895 0.91534 Alpha virt. eigenvalues -- 0.91914 0.92604 0.92687 0.93209 0.97010 Alpha virt. eigenvalues -- 0.97534 0.98704 0.99038 0.99740 1.00446 Alpha virt. eigenvalues -- 1.02917 1.03339 1.05321 1.11537 1.13348 Alpha virt. eigenvalues -- 1.15004 1.15665 1.18206 1.19503 1.22607 Alpha virt. eigenvalues -- 1.25512 1.25911 1.26773 1.26875 1.27866 Alpha virt. eigenvalues -- 1.30117 1.31495 1.31953 1.33172 1.35355 Alpha virt. eigenvalues -- 1.37253 1.37863 1.39527 1.40118 1.41153 Alpha virt. eigenvalues -- 1.43380 1.44193 1.44339 1.47426 1.49301 Alpha virt. eigenvalues -- 1.50404 1.51584 1.52584 1.56590 1.57135 Alpha virt. eigenvalues -- 1.63152 1.64975 1.65704 1.67793 1.72304 Alpha virt. eigenvalues -- 1.78162 1.78321 1.81476 1.83588 1.84992 Alpha virt. eigenvalues -- 1.86019 1.87280 1.90769 1.91753 1.93847 Alpha virt. eigenvalues -- 1.95325 1.96538 2.00579 2.01613 2.08826 Alpha virt. eigenvalues -- 2.09905 2.10755 2.15351 2.17600 2.18527 Alpha virt. eigenvalues -- 2.24948 2.33897 2.34151 2.37730 2.41518 Alpha virt. eigenvalues -- 2.45407 2.47213 2.50480 2.50544 2.54834 Alpha virt. eigenvalues -- 2.62360 2.67827 2.69776 2.75506 2.75604 Alpha virt. eigenvalues -- 2.78241 2.80263 2.81321 2.82969 2.85336 Alpha virt. eigenvalues -- 2.90357 2.91075 2.91916 2.93128 2.95597 Alpha virt. eigenvalues -- 3.01029 3.02787 3.03318 3.06550 3.09777 Alpha virt. eigenvalues -- 3.16140 3.19155 3.23183 3.25651 3.25873 Alpha virt. eigenvalues -- 3.26736 3.27771 3.30840 3.34128 3.35553 Alpha virt. eigenvalues -- 3.41702 3.44071 3.45917 3.47015 3.49764 Alpha virt. eigenvalues -- 3.51544 3.51892 3.53145 3.54004 3.55397 Alpha virt. eigenvalues -- 3.58498 3.60664 3.62436 3.62575 3.63638 Alpha virt. eigenvalues -- 3.67951 3.70963 3.72189 3.74297 3.74506 Alpha virt. eigenvalues -- 3.76159 3.77810 3.79926 3.81079 3.81381 Alpha virt. eigenvalues -- 3.85304 3.85420 3.86201 3.91552 3.92689 Alpha virt. eigenvalues -- 3.93619 3.96584 4.03260 4.05436 4.08187 Alpha virt. eigenvalues -- 4.11043 4.20281 4.21594 4.26370 4.28393 Alpha virt. eigenvalues -- 4.30918 4.31837 4.42801 4.47768 4.59957 Alpha virt. eigenvalues -- 4.68900 4.84885 4.88451 5.07835 5.23111 Alpha virt. eigenvalues -- 5.26597 5.31434 5.53026 5.60701 6.16934 Alpha virt. eigenvalues -- 6.20274 6.97268 7.01040 7.02779 7.07726 Alpha virt. eigenvalues -- 7.20651 7.23159 7.40856 7.43122 7.44658 Alpha virt. eigenvalues -- 7.47580 23.87257 24.08403 24.15762 24.19338 Alpha virt. eigenvalues -- 24.22963 24.28167 24.29563 24.38267 50.20664 Alpha virt. eigenvalues -- 50.24972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.702584 0.142897 -0.400831 -0.059993 0.015681 0.001093 2 C 0.142897 6.642287 -1.407365 -0.290473 0.319573 -0.189765 3 C -0.400831 -1.407365 7.600992 -0.041194 -0.106806 -0.437253 4 C -0.059993 -0.290473 -0.041194 6.601742 -0.394804 0.477577 5 C 0.015681 0.319573 -0.106806 -0.394804 7.677492 -0.250483 6 C 0.001093 -0.189765 -0.437253 0.477577 -0.250483 5.651368 7 C -0.065766 0.296482 0.104341 -0.244106 -1.376989 -0.425573 8 C 0.017760 -0.120106 -0.007869 -0.157136 -0.254881 0.772864 9 H -0.035056 0.072092 -0.120466 0.045137 -0.020595 -0.011106 10 H 0.002476 0.001000 0.009487 -0.029680 0.075619 -0.009362 11 O -0.000429 0.008062 0.032107 -0.089570 -0.147457 0.568188 12 H -0.000429 0.007821 0.002729 -0.160201 0.445770 -0.016122 13 H 0.006439 0.015182 -0.048894 0.392767 -0.055579 0.000011 14 O -0.050615 0.341070 -0.182789 0.112652 0.042430 -0.002519 15 H 0.444928 -0.039916 -0.012707 0.004089 0.000369 -0.000590 16 H 0.399854 -0.071631 0.016504 -0.009462 0.001260 0.000361 17 H 0.399854 -0.071631 0.016504 -0.009462 0.001260 0.000361 7 8 9 10 11 12 1 C -0.065766 0.017760 -0.035056 0.002476 -0.000429 -0.000429 2 C 0.296482 -0.120106 0.072092 0.001000 0.008062 0.007821 3 C 0.104341 -0.007869 -0.120466 0.009487 0.032107 0.002729 4 C -0.244106 -0.157136 0.045137 -0.029680 -0.089570 -0.160201 5 C -1.376989 -0.254881 -0.020595 0.075619 -0.147457 0.445770 6 C -0.425573 0.772864 -0.011106 -0.009362 0.568188 -0.016122 7 C 8.623080 -1.228716 0.099399 0.379195 -0.163507 0.087157 8 C -1.228716 7.848715 0.275390 -0.100685 -0.100007 -0.039396 9 H 0.099399 0.275390 0.659334 -0.011045 -0.001043 0.000180 10 H 0.379195 -0.100685 -0.011045 0.628745 0.007746 -0.000677 11 O -0.163507 -0.100007 -0.001043 0.007746 8.523903 0.007698 12 H 0.087157 -0.039396 0.000180 -0.000677 0.007698 0.626020 13 H -0.036439 0.052910 -0.000787 0.000150 -0.000862 -0.009933 14 O 0.006939 -0.133814 0.000084 0.000017 -0.000030 0.000226 15 H 0.000800 -0.016149 0.000406 -0.000003 0.000000 0.000000 16 H 0.010777 0.017039 -0.002067 -0.000003 0.000004 -0.000001 17 H 0.010777 0.017039 -0.002067 -0.000003 0.000004 -0.000001 13 14 15 16 17 1 C 0.006439 -0.050615 0.444928 0.399854 0.399854 2 C 0.015182 0.341070 -0.039916 -0.071631 -0.071631 3 C -0.048894 -0.182789 -0.012707 0.016504 0.016504 4 C 0.392767 0.112652 0.004089 -0.009462 -0.009462 5 C -0.055579 0.042430 0.000369 0.001260 0.001260 6 C 0.000011 -0.002519 -0.000590 0.000361 0.000361 7 C -0.036439 0.006939 0.000800 0.010777 0.010777 8 C 0.052910 -0.133814 -0.016149 0.017039 0.017039 9 H -0.000787 0.000084 0.000406 -0.002067 -0.002067 10 H 0.000150 0.000017 -0.000003 -0.000003 -0.000003 11 O -0.000862 -0.000030 0.000000 0.000004 0.000004 12 H -0.009933 0.000226 0.000000 -0.000001 -0.000001 13 H 0.594970 0.002437 -0.000031 0.000029 0.000029 14 O 0.002437 8.435403 0.000091 0.004415 0.004415 15 H -0.000031 0.000091 0.552673 -0.027609 -0.027609 16 H 0.000029 0.004415 -0.027609 0.583215 -0.037724 17 H 0.000029 0.004415 -0.027609 -0.037724 0.583215 Mulliken charges: 1 1 C -0.520447 2 C 0.344420 3 C 0.983510 4 C -0.147882 5 C 0.028139 6 C -0.129051 7 C -0.077849 8 C -0.842958 9 H 0.052212 10 H 0.047023 11 O -0.644806 12 H 0.049159 13 H 0.087602 14 O -0.580412 15 H 0.121257 16 H 0.115041 17 H 0.115041 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.169107 2 C 0.344420 3 C 0.983510 4 C -0.060281 5 C 0.077298 6 C -0.129051 7 C -0.030826 8 C -0.790746 11 O -0.644806 14 O -0.580412 APT charges: 1 1 C -0.057377 2 C 1.290489 3 C -0.836422 4 C 0.295873 5 C -0.343963 6 C 0.896527 7 C -0.372050 8 C 0.330867 9 H 0.004039 10 H -0.008224 11 O -1.117803 12 H -0.010825 13 H 0.033976 14 O -1.032902 15 H -0.017219 16 H -0.027493 17 H -0.027493 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.129581 2 C 1.290489 3 C -0.836422 4 C 0.329848 5 C -0.354789 6 C 0.896527 7 C -0.380275 8 C 0.334907 11 O -1.117803 14 O -1.032902 Electronic spatial extent (au): = 1659.5308 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9161 Y= -4.1303 Z= 0.0000 Tot= 5.0560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3442 YY= -111.3588 ZZ= -63.9688 XY= 3.4988 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.5464 YY= -31.4682 ZZ= 15.9218 XY= 3.4988 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0639 YYY= -77.9552 ZZZ= 0.0000 XYY= -28.9739 XXY= 5.0523 XXZ= 0.0000 XZZ= 0.2281 YZZ= -4.1175 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -509.0364 YYYY= -2348.4172 ZZZZ= -84.6545 XXXY= -89.8813 XXXZ= 0.0000 YYYX= -77.9372 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -404.7064 XXZZ= -105.2699 YYZZ= -301.5451 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.4657 N-N= 4.702377877164D+02 E-N=-2.025934688240D+03 KE= 4.578967463833D+02 Symmetry A' KE= 4.417417231007D+02 Symmetry A" KE= 1.615502328261D+01 Exact polarizability: 115.208 6.578 195.066 0.000 0.000 67.934 Approx polarizability: 176.105 -4.460 341.839 0.000 0.000 105.556 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 --- -12.6407 -9.7834 -3.7804 -0.0005 0.0006 0.0007 Low frequencies --- 84.9985 94.4671 110.7429 Diagonal vibrational polarizability: 6.0219198 38.5690597 30.1808914 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 -- 84.9855 94.4665 110.6881 Red. masses -- 3.1820 7.0021 1.1131 Frc consts -- 0.0135 0.0368 0.0080 IR Inten -- 0.5990 6.9823 0.9599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.27 0.00 0.00 -0.03 0.00 0.00 -0.04 2 6 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.02 3 6 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.01 4 6 0.00 0.00 0.03 0.00 0.00 0.29 0.00 0.00 -0.04 5 6 0.00 0.00 0.09 0.00 0.00 0.22 0.00 0.00 -0.05 6 6 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 0.02 8 6 0.00 0.00 -0.17 0.00 0.00 0.18 0.00 0.00 0.02 9 1 0.00 0.00 -0.28 0.00 0.00 0.18 0.00 0.00 0.04 10 1 0.00 0.00 -0.26 0.00 0.00 -0.01 0.00 0.00 0.05 11 8 0.00 0.00 0.12 0.00 0.00 -0.35 0.00 0.00 0.03 12 1 0.00 0.00 0.20 0.00 0.00 0.25 0.00 0.00 -0.09 13 1 0.00 0.00 0.10 0.00 0.00 0.36 0.00 0.00 -0.07 14 8 0.00 0.00 -0.16 0.00 0.00 -0.34 0.00 0.00 0.03 15 1 0.00 0.00 0.60 0.00 0.00 0.25 0.00 0.00 0.48 16 1 0.03 0.29 0.20 -0.16 0.23 -0.21 -0.28 0.40 -0.36 17 1 -0.03 -0.29 0.20 0.16 -0.23 -0.21 0.28 -0.40 -0.36 4 5 6 A' A" A' Frequencies -- 198.5350 239.7556 344.9922 Red. masses -- 4.8793 5.7175 5.4997 Frc consts -- 0.1133 0.1936 0.3857 IR Inten -- 6.5333 1.1574 6.0741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.27 0.00 0.00 0.00 -0.06 0.00 -0.33 0.00 2 6 0.04 -0.02 0.00 0.00 0.00 0.13 -0.06 -0.14 0.00 3 6 0.20 -0.03 0.00 0.00 0.00 0.37 0.04 -0.05 0.00 4 6 0.16 0.07 0.00 0.00 0.00 0.11 0.00 0.09 0.00 5 6 0.03 0.09 0.00 0.00 0.00 -0.26 -0.01 0.13 0.00 6 6 -0.05 0.00 0.00 0.00 0.00 -0.13 0.03 0.21 0.00 7 6 0.02 -0.10 0.00 0.00 0.00 -0.29 0.08 0.10 0.00 8 6 0.15 -0.10 0.00 0.00 0.00 0.10 0.10 0.06 0.00 9 1 0.19 -0.16 0.00 0.00 0.00 0.14 0.07 0.11 0.00 10 1 -0.04 -0.18 0.00 0.00 0.00 -0.47 0.03 0.02 0.00 11 8 -0.20 0.01 0.00 0.00 0.00 0.21 -0.01 0.23 0.00 12 1 -0.01 0.18 0.00 0.00 0.00 -0.44 0.02 0.07 0.00 13 1 0.23 0.15 0.00 0.00 0.00 0.12 0.07 0.19 0.00 14 8 -0.12 -0.22 0.00 0.00 0.00 -0.12 -0.13 -0.24 0.00 15 1 -0.35 0.24 0.00 0.00 0.00 -0.27 0.24 -0.29 0.00 16 1 -0.05 0.39 0.00 -0.08 -0.17 -0.06 -0.07 -0.46 0.00 17 1 -0.05 0.39 0.00 0.08 0.17 -0.06 -0.07 -0.46 0.00 7 8 9 A" A' A" Frequencies -- 426.8481 430.2523 483.5731 Red. masses -- 3.2074 6.2248 2.3398 Frc consts -- 0.3443 0.6789 0.3224 IR Inten -- 0.0093 5.6413 9.2309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.08 -0.15 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.03 -0.16 0.13 0.00 0.00 0.00 0.11 3 6 0.00 0.00 0.01 0.02 0.07 0.00 0.00 0.00 0.16 4 6 0.00 0.00 0.23 0.12 -0.04 0.00 0.00 0.00 -0.12 5 6 0.00 0.00 -0.23 0.26 -0.03 0.00 0.00 0.00 0.04 6 6 0.00 0.00 -0.01 0.15 -0.09 0.00 0.00 0.00 0.20 7 6 0.00 0.00 0.22 0.19 -0.05 0.00 0.00 0.00 0.06 8 6 0.00 0.00 -0.21 0.05 0.02 0.00 0.00 0.00 -0.13 9 1 0.00 0.00 -0.52 0.05 0.02 0.00 0.00 0.00 -0.56 10 1 0.00 0.00 0.33 0.29 0.10 0.00 0.00 0.00 -0.36 11 8 0.00 0.00 0.00 -0.34 -0.06 0.00 0.00 0.00 -0.08 12 1 0.00 0.00 -0.36 0.29 -0.09 0.00 0.00 0.00 -0.36 13 1 0.00 0.00 0.53 0.03 -0.16 0.00 0.00 0.00 -0.51 14 8 0.00 0.00 -0.01 -0.11 0.22 0.00 0.00 0.00 -0.04 15 1 0.00 0.00 0.04 0.27 -0.10 0.00 0.00 0.00 -0.10 16 1 0.05 0.03 0.03 -0.17 -0.34 0.01 -0.11 -0.08 -0.05 17 1 -0.05 -0.03 0.03 -0.17 -0.34 -0.01 0.11 0.08 -0.05 10 11 12 A' A' A" Frequencies -- 484.6797 570.3118 596.7803 Red. masses -- 3.9512 5.2213 2.3382 Frc consts -- 0.5469 1.0006 0.4906 IR Inten -- 1.7418 49.1386 11.4427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.00 0.30 0.07 0.00 0.00 0.00 0.03 2 6 -0.09 0.13 0.00 0.08 0.13 0.00 0.00 0.00 0.29 3 6 0.14 0.08 0.00 -0.05 0.15 0.00 0.00 0.00 -0.11 4 6 0.19 0.07 0.00 -0.02 0.06 0.00 0.00 0.00 -0.04 5 6 -0.07 0.05 0.00 0.11 0.02 0.00 0.00 0.00 0.01 6 6 -0.14 -0.07 0.00 0.04 -0.12 0.00 0.00 0.00 -0.07 7 6 -0.16 -0.04 0.00 -0.07 0.07 0.00 0.00 0.00 0.04 8 6 0.09 -0.06 0.00 -0.18 0.11 0.00 0.00 0.00 -0.07 9 1 0.20 -0.28 0.00 -0.17 0.08 0.00 0.00 0.00 0.10 10 1 -0.25 -0.16 0.00 0.08 0.28 0.00 0.00 0.00 0.31 11 8 0.18 -0.11 0.00 -0.04 -0.14 0.00 0.00 0.00 0.02 12 1 -0.20 0.31 0.00 0.09 0.06 0.00 0.00 0.00 0.32 13 1 0.25 0.15 0.00 -0.12 -0.08 0.00 0.00 0.00 0.21 14 8 -0.14 0.09 0.00 -0.18 -0.24 0.00 0.00 0.00 -0.09 15 1 0.34 -0.04 0.00 0.61 0.11 0.00 0.00 0.00 -0.28 16 1 -0.12 -0.31 0.01 0.23 -0.09 0.01 -0.42 -0.26 -0.17 17 1 -0.12 -0.31 -0.01 0.23 -0.09 -0.01 0.42 0.26 -0.17 13 14 15 A' A' A" Frequencies -- 633.8904 698.9179 738.1720 Red. masses -- 7.2329 4.6347 2.9351 Frc consts -- 1.7123 1.3339 0.9423 IR Inten -- 1.8248 17.2955 1.4509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.00 0.23 0.13 0.00 0.00 0.00 -0.02 2 6 0.00 0.01 0.00 -0.07 0.14 0.00 0.00 0.00 -0.05 3 6 -0.08 0.01 0.00 -0.01 -0.07 0.00 0.00 0.00 0.26 4 6 -0.17 0.34 0.00 -0.11 -0.12 0.00 0.00 0.00 -0.14 5 6 0.17 0.30 0.00 -0.12 -0.11 0.00 0.00 0.00 0.09 6 6 0.13 -0.02 0.00 0.01 0.12 0.00 0.00 0.00 -0.21 7 6 0.12 -0.31 0.00 0.12 -0.17 0.00 0.00 0.00 0.06 8 6 -0.23 -0.29 0.00 0.08 -0.17 0.00 0.00 0.00 -0.17 9 1 -0.25 -0.23 0.00 0.07 -0.16 0.00 0.00 0.00 0.03 10 1 0.17 -0.23 0.00 -0.02 -0.37 0.00 0.00 0.00 0.71 11 8 0.13 -0.02 0.00 0.02 0.17 0.00 0.00 0.00 0.04 12 1 0.21 0.22 0.00 -0.02 -0.32 0.00 0.00 0.00 0.47 13 1 -0.19 0.30 0.00 -0.10 -0.11 0.00 0.00 0.00 -0.18 14 8 0.00 0.02 0.00 -0.17 0.07 0.00 0.00 0.00 0.02 15 1 -0.07 -0.02 0.00 0.56 0.18 0.00 0.00 0.00 0.08 16 1 -0.09 -0.04 0.00 0.16 -0.04 0.01 0.15 0.08 0.05 17 1 -0.09 -0.04 0.00 0.16 -0.04 -0.01 -0.15 -0.08 0.05 16 17 18 A" A' A" Frequencies -- 790.9166 819.7333 854.3437 Red. masses -- 1.2874 5.6305 2.3482 Frc consts -- 0.4745 2.2292 1.0099 IR Inten -- 1.0750 7.3706 54.5914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.02 0.00 0.05 0.00 0.00 0.00 0.06 4 6 0.00 0.00 -0.08 0.22 -0.16 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 -0.05 0.28 -0.08 0.00 0.00 0.00 -0.16 6 6 0.00 0.00 -0.05 0.01 0.15 0.00 0.00 0.00 0.26 7 6 0.00 0.00 0.09 -0.29 -0.03 0.00 0.00 0.00 -0.12 8 6 0.00 0.00 0.07 -0.25 -0.12 0.00 0.00 0.00 -0.04 9 1 0.00 0.00 -0.44 -0.14 -0.37 0.00 0.00 0.00 0.30 10 1 0.00 0.00 -0.57 -0.34 -0.08 0.00 0.00 0.00 0.42 11 8 0.00 0.00 0.01 0.02 0.22 0.00 0.00 0.00 -0.07 12 1 0.00 0.00 0.59 0.33 -0.14 0.00 0.00 0.00 0.66 13 1 0.00 0.00 0.32 0.04 -0.43 0.00 0.00 0.00 0.41 14 8 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 0.04 16 1 0.02 0.01 0.00 -0.05 -0.03 0.00 0.06 0.03 0.02 17 1 -0.02 -0.01 0.00 -0.05 -0.03 0.00 -0.06 -0.03 0.02 19 20 21 A' A" A" Frequencies -- 940.8524 948.6815 983.1496 Red. masses -- 2.2237 1.2860 1.2958 Frc consts -- 1.1598 0.6819 0.7380 IR Inten -- 68.1970 0.0816 0.6573 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 2 6 -0.16 -0.12 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 3 6 -0.04 -0.06 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 4 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 5 6 0.07 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 -0.03 0.01 0.00 0.00 0.00 0.09 0.00 0.00 0.01 8 6 0.01 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.01 9 1 -0.02 0.06 0.00 0.00 0.00 0.80 0.00 0.00 0.02 10 1 -0.06 -0.02 0.00 0.00 0.00 -0.57 0.00 0.00 -0.06 11 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.18 0.00 0.00 0.00 0.01 0.00 0.00 0.52 13 1 0.08 0.04 0.00 0.00 0.00 0.07 0.00 0.00 -0.83 14 8 -0.08 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.46 -0.14 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 16 1 0.35 0.42 -0.04 0.05 0.02 0.02 -0.09 -0.04 -0.02 17 1 0.35 0.42 0.04 -0.05 -0.02 0.02 0.09 0.04 -0.02 22 23 24 A' A" A' Frequencies -- 990.6104 1029.6316 1069.5229 Red. masses -- 2.8968 1.7969 2.3351 Frc consts -- 1.6748 1.1223 1.5737 IR Inten -- 5.5659 0.5999 37.6540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.16 0.00 -0.16 0.00 2 6 0.00 0.01 0.00 0.00 0.00 -0.20 0.11 0.12 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.06 0.04 0.22 0.00 4 6 0.22 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.00 5 6 -0.18 -0.01 0.00 0.00 0.00 0.01 -0.06 -0.05 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 7 6 0.17 -0.04 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 8 6 -0.23 -0.04 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 9 1 -0.33 0.18 0.00 0.00 0.00 0.10 0.13 -0.23 0.00 10 1 0.41 0.31 0.00 0.00 0.00 -0.03 0.01 -0.11 0.00 11 8 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 -0.36 0.38 0.00 0.00 0.00 -0.08 -0.02 -0.15 0.00 13 1 0.35 0.12 0.00 0.00 0.00 0.17 -0.21 -0.24 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.03 0.00 15 1 -0.06 -0.02 0.00 0.00 0.00 -0.30 -0.67 -0.25 0.00 16 1 0.02 0.03 0.00 -0.56 -0.24 -0.15 0.09 0.26 -0.07 17 1 0.02 0.03 0.00 0.56 0.24 -0.15 0.09 0.26 0.07 25 26 27 A' A' A' Frequencies -- 1109.1828 1174.2731 1262.0983 Red. masses -- 1.3789 1.1558 2.5325 Frc consts -- 0.9995 0.9390 2.3768 IR Inten -- 9.7903 162.8797 0.3059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.02 0.04 0.00 0.00 0.00 0.00 3 6 -0.08 0.03 0.00 -0.01 -0.01 0.00 0.06 -0.02 0.00 4 6 0.03 -0.04 0.00 0.04 0.03 0.00 -0.05 -0.07 0.00 5 6 0.06 0.04 0.00 0.00 -0.04 0.00 -0.08 0.03 0.00 6 6 -0.09 0.01 0.00 -0.01 0.02 0.00 0.32 -0.03 0.00 7 6 0.07 -0.05 0.00 0.01 -0.04 0.00 -0.10 -0.01 0.00 8 6 0.04 0.04 0.00 -0.03 0.05 0.00 -0.04 0.07 0.00 9 1 -0.10 0.36 0.00 -0.23 0.49 0.00 0.04 -0.11 0.00 10 1 -0.18 -0.41 0.00 -0.29 -0.48 0.00 -0.41 -0.46 0.00 11 8 0.01 0.00 0.00 0.00 -0.02 0.00 -0.04 0.01 0.00 12 1 -0.17 0.51 0.00 0.16 -0.37 0.00 -0.35 0.58 0.00 13 1 -0.29 -0.50 0.00 0.28 0.37 0.00 0.07 0.10 0.00 14 8 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 15 1 0.06 0.02 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 16 1 -0.03 -0.04 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 17 1 -0.03 -0.04 0.00 -0.01 0.02 0.01 0.00 0.01 0.00 28 29 30 A' A' A' Frequencies -- 1307.9279 1324.9524 1365.4542 Red. masses -- 2.2748 2.1543 1.3713 Frc consts -- 2.2928 2.2282 1.5064 IR Inten -- 83.2105 168.3037 45.3811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.04 0.01 0.00 0.13 0.07 0.00 2 6 0.10 0.12 0.00 -0.11 -0.15 0.00 -0.05 -0.05 0.00 3 6 0.18 -0.19 0.00 0.17 0.13 0.00 0.03 0.02 0.00 4 6 -0.06 -0.02 0.00 0.02 0.03 0.00 0.02 0.01 0.00 5 6 0.01 0.05 0.00 -0.09 0.05 0.00 -0.03 0.03 0.00 6 6 0.00 0.01 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 7 6 -0.08 -0.01 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 8 6 -0.01 -0.03 0.00 -0.05 0.03 0.00 -0.02 0.02 0.00 9 1 -0.32 0.65 0.00 -0.15 0.25 0.00 -0.02 0.01 0.00 10 1 0.17 0.37 0.00 -0.02 -0.06 0.00 -0.02 -0.04 0.00 11 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.01 0.05 0.00 0.14 -0.45 0.00 0.05 -0.15 0.00 13 1 -0.25 -0.29 0.00 -0.32 -0.46 0.00 -0.08 -0.14 0.00 14 8 -0.07 0.04 0.00 0.03 0.01 0.00 0.01 0.00 0.00 15 1 -0.15 -0.07 0.00 0.38 0.07 0.00 -0.52 -0.03 0.00 16 1 -0.06 0.05 -0.06 0.20 0.08 0.12 -0.41 -0.33 -0.21 17 1 -0.06 0.05 0.06 0.20 0.08 -0.12 -0.41 -0.33 0.21 31 32 33 A' A' A" Frequencies -- 1433.3727 1470.2379 1481.0527 Red. masses -- 2.8004 1.2665 1.0497 Frc consts -- 3.3899 1.6129 1.3566 IR Inten -- 191.1154 100.3477 6.6971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.02 -0.06 0.00 0.00 0.00 -0.06 2 6 0.05 0.07 0.00 -0.04 0.04 0.00 0.00 0.00 -0.02 3 6 -0.03 -0.15 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 4 6 0.10 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 5 6 -0.07 0.13 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 6 6 0.02 0.15 0.00 0.03 0.01 0.00 0.00 0.00 0.00 7 6 0.10 0.17 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 8 6 -0.09 -0.03 0.00 0.03 0.01 0.00 0.00 0.00 0.00 9 1 0.11 -0.50 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 10 1 -0.27 -0.36 0.00 0.06 0.09 0.00 0.00 0.00 0.00 11 8 -0.02 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.16 -0.34 0.00 0.04 -0.10 0.00 0.00 0.00 0.00 13 1 -0.19 -0.43 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 14 8 -0.02 0.01 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 15 1 -0.03 -0.01 0.00 0.38 0.01 0.00 0.00 0.00 0.73 16 1 0.08 0.03 0.05 -0.34 0.39 -0.36 -0.08 -0.47 0.06 17 1 0.08 0.03 -0.05 -0.34 0.39 0.36 0.08 0.47 0.06 34 35 36 A' A' A' Frequencies -- 1484.0749 1512.1882 1575.0374 Red. masses -- 3.0850 4.5396 5.4528 Frc consts -- 4.0033 6.1162 7.9699 IR Inten -- 50.2094 34.3575 247.1350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.02 0.00 0.01 0.01 0.00 2 6 0.02 0.07 0.00 -0.02 0.04 0.00 -0.07 -0.02 0.00 3 6 -0.16 -0.02 0.00 -0.21 0.01 0.00 0.03 0.19 0.00 4 6 0.07 -0.13 0.00 0.18 0.25 0.00 -0.09 -0.15 0.00 5 6 -0.07 0.21 0.00 -0.11 -0.14 0.00 0.04 -0.02 0.00 6 6 0.06 0.01 0.00 0.19 -0.03 0.00 0.04 0.44 0.00 7 6 -0.11 -0.21 0.00 -0.11 0.10 0.00 -0.05 -0.01 0.00 8 6 0.09 0.13 0.00 0.16 -0.24 0.00 0.06 -0.17 0.00 9 1 0.16 0.03 0.00 -0.20 0.52 0.00 -0.20 0.41 0.00 10 1 0.27 0.32 0.00 -0.08 0.17 0.00 0.14 0.32 0.00 11 8 0.01 -0.01 0.00 -0.03 0.02 0.00 -0.02 -0.26 0.00 12 1 0.19 -0.30 0.00 -0.16 -0.09 0.00 -0.10 0.35 0.00 13 1 0.14 -0.06 0.00 -0.27 -0.37 0.00 0.23 0.32 0.00 14 8 0.01 -0.02 0.00 0.02 -0.03 0.00 0.04 -0.03 0.00 15 1 -0.26 -0.02 0.00 -0.13 -0.01 0.00 -0.03 0.00 0.00 16 1 0.27 -0.23 0.27 0.11 -0.12 0.12 0.02 -0.04 0.03 17 1 0.27 -0.23 -0.27 0.11 -0.12 -0.12 0.02 -0.04 -0.03 37 38 39 A' A' A' Frequencies -- 1602.6843 1652.2548 3019.4502 Red. masses -- 6.4137 7.3310 1.0361 Frc consts -- 9.7063 11.7915 5.5656 IR Inten -- 1200.0649 75.3772 22.8463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 0.02 0.00 0.05 0.01 0.00 2 6 0.31 -0.26 0.00 0.32 -0.29 0.00 0.00 0.00 0.00 3 6 -0.10 0.18 0.00 -0.07 -0.05 0.00 0.00 0.00 0.00 4 6 -0.02 -0.22 0.00 0.10 0.22 0.00 0.00 0.00 0.00 5 6 -0.03 0.24 0.00 -0.01 -0.23 0.00 0.00 0.00 0.00 6 6 0.02 -0.15 0.00 0.03 0.23 0.00 0.00 0.00 0.00 7 6 0.00 0.18 0.00 -0.05 -0.24 0.00 0.00 0.00 0.00 8 6 0.08 -0.22 0.00 -0.02 0.23 0.00 0.00 0.00 0.00 9 1 -0.17 0.33 0.00 0.19 -0.23 0.00 0.03 0.01 0.00 10 1 -0.18 -0.07 0.00 0.24 0.17 0.00 0.00 0.00 0.00 11 8 0.00 0.03 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 12 1 0.22 -0.24 0.00 -0.19 0.14 0.00 0.00 0.00 0.00 13 1 0.27 0.16 0.00 -0.20 -0.22 0.00 0.00 0.00 0.00 14 8 -0.18 0.13 0.00 -0.21 0.16 0.00 0.00 0.00 0.00 15 1 0.25 0.05 0.00 0.24 0.04 0.00 0.07 -0.40 0.00 16 1 -0.18 0.01 -0.11 -0.15 0.04 -0.11 -0.33 0.17 0.53 17 1 -0.18 0.01 0.11 -0.15 0.04 0.11 -0.33 0.17 -0.53 40 41 42 A" A' A' Frequencies -- 3072.7393 3112.5609 3129.2722 Red. masses -- 1.0997 1.1007 1.0847 Frc consts -- 6.1176 6.2826 6.2580 IR Inten -- 23.0440 33.9798 15.3782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.03 0.09 0.00 -0.01 0.01 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 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.03 0.00 9 1 0.00 0.00 0.00 -0.11 -0.05 0.00 0.71 0.32 0.00 10 1 0.00 0.00 0.00 0.04 -0.03 0.00 -0.51 0.35 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 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.02 0.13 -0.90 0.00 0.02 -0.10 0.00 16 1 0.38 -0.19 -0.56 0.14 -0.06 -0.23 0.03 -0.01 -0.04 17 1 -0.38 0.19 -0.56 0.14 -0.06 0.23 0.03 -0.01 0.04 43 44 45 A' A' A' Frequencies -- 3137.2575 3151.9867 3161.5260 Red. masses -- 1.0861 1.0926 1.0926 Frc consts -- 6.2981 6.3958 6.4341 IR Inten -- 22.5283 59.7280 19.5431 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 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.06 0.04 0.00 5 6 -0.07 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.02 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 -0.05 0.04 0.00 0.01 -0.01 0.00 8 6 0.00 0.00 0.00 -0.05 -0.02 0.00 0.01 0.00 0.00 9 1 0.02 0.01 0.00 0.55 0.25 0.00 -0.10 -0.05 0.00 10 1 0.04 -0.03 0.00 0.63 -0.44 0.00 -0.11 0.08 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.79 0.38 0.00 0.03 0.02 0.00 0.42 0.20 0.00 13 1 -0.38 0.26 0.00 0.15 -0.11 0.00 0.71 -0.50 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 -0.01 0.02 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 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 135.04460 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 491.294389 2243.212233 2723.330974 X 0.099069 0.995081 0.000000 Y 0.995081 -0.099069 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) 0.17630 0.03861 0.03180 Rotational constants (GHZ): 3.67344 0.80453 0.66270 Zero-point vibrational energy 335575.7 (Joules/Mol) 80.20452 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.28 135.92 159.26 285.65 344.95 (Kelvin) 496.37 614.14 619.04 695.75 697.35 820.55 858.63 912.03 1005.59 1062.06 1137.95 1179.41 1229.21 1353.68 1364.94 1414.53 1425.27 1481.41 1538.80 1595.86 1689.51 1815.88 1881.81 1906.31 1964.58 2062.30 2115.34 2130.90 2135.25 2175.70 2266.12 2305.90 2377.22 4344.31 4420.98 4478.28 4502.32 4513.81 4535.00 4548.73 Zero-point correction= 0.127814 (Hartree/Particle) Thermal correction to Energy= 0.136600 Thermal correction to Enthalpy= 0.137544 Thermal correction to Gibbs Free Energy= 0.093671 Sum of electronic and zero-point Energies= -459.594388 Sum of electronic and thermal Energies= -459.585602 Sum of electronic and thermal Enthalpies= -459.584658 Sum of electronic and thermal Free Energies= -459.628531 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.718 32.887 92.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.486 Vibrational 83.940 26.925 22.241 Vibration 1 0.601 1.960 3.772 Vibration 2 0.603 1.953 3.565 Vibration 3 0.607 1.941 3.257 Vibration 4 0.637 1.842 2.147 Vibration 5 0.657 1.780 1.805 Vibration 6 0.723 1.585 1.189 Vibration 7 0.789 1.412 0.869 Vibration 8 0.791 1.404 0.858 Vibration 9 0.840 1.286 0.700 Vibration 10 0.841 1.284 0.698 Vibration 11 0.926 1.095 0.504 Vibration 12 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.821463D-43 -43.085412 -99.207828 Total V=0 0.506799D+16 15.704836 36.161720 Vib (Bot) 0.214741D-56 -56.668086 -130.483090 Vib (Bot) 1 0.242135D+01 0.384058 0.884325 Vib (Bot) 2 0.217475D+01 0.337410 0.776915 Vib (Bot) 3 0.185008D+01 0.267190 0.615228 Vib (Bot) 4 0.100489D+01 0.002120 0.004882 Vib (Bot) 5 0.817927D+00 -0.087285 -0.200982 Vib (Bot) 6 0.536523D+00 -0.270412 -0.622646 Vib (Bot) 7 0.409200D+00 -0.388064 -0.893551 Vib (Bot) 8 0.404889D+00 -0.392664 -0.904142 Vib (Bot) 9 0.344794D+00 -0.462440 -1.064807 Vib (Bot) 10 0.343679D+00 -0.463848 -1.068048 Vib (Bot) 11 0.269779D+00 -0.568992 -1.310153 Vib (Bot) 12 0.251037D+00 -0.600262 -1.382154 Vib (V=0) 0.132484D+03 2.122162 4.886458 Vib (V=0) 1 0.297244D+01 0.473112 1.089382 Vib (V=0) 2 0.273149D+01 0.436400 1.004847 Vib (V=0) 3 0.241645D+01 0.383178 0.882301 Vib (V=0) 4 0.162241D+01 0.210162 0.483915 Vib (V=0) 5 0.145865D+01 0.163950 0.377510 Vib (V=0) 6 0.123339D+01 0.091099 0.209764 Vib (V=0) 7 0.114610D+01 0.059222 0.136365 Vib (V=0) 8 0.114338D+01 0.058190 0.133987 Vib (V=0) 9 0.110736D+01 0.044288 0.101977 Vib (V=0) 10 0.110672D+01 0.044040 0.101405 Vib (V=0) 11 0.106814D+01 0.028627 0.065917 Vib (V=0) 12 0.105948D+01 0.025093 0.057780 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616838D+08 7.790171 17.937532 Rotational 0.620159D+06 5.792503 13.337730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105903 0.000000000 0.000015139 2 6 0.000332814 0.000000000 -0.000192241 3 6 -0.000082743 0.000000000 0.000080390 4 6 0.000064483 0.000000000 0.000107962 5 6 -0.000181665 0.000000000 0.000029540 6 6 0.000038829 0.000000000 -0.000076121 7 6 0.000012552 0.000000000 -0.000099647 8 6 0.000044003 0.000000000 -0.000007102 9 1 -0.000007554 0.000000000 0.000029578 10 1 -0.000025529 0.000000000 0.000032364 11 8 0.000077349 0.000000000 0.000061298 12 1 0.000021329 0.000000000 -0.000042399 13 1 0.000006018 0.000000000 -0.000039670 14 8 -0.000170468 0.000000000 0.000026474 15 1 0.000013068 0.000000000 0.000010942 16 1 -0.000018291 -0.000005270 0.000031747 17 1 -0.000018291 0.000005270 0.000031747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332814 RMS 0.000075481 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181510 RMS 0.000042230 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 --- 0.00071 0.00938 0.00990 0.01195 0.01673 Eigenvalues --- 0.01816 0.01940 0.02102 0.02636 0.02763 Eigenvalues --- 0.03728 0.04542 0.05614 0.05631 0.10162 Eigenvalues --- 0.10636 0.11381 0.11507 0.12224 0.12844 Eigenvalues --- 0.13031 0.16663 0.19253 0.19457 0.20446 Eigenvalues --- 0.21302 0.21609 0.25520 0.29418 0.29886 Eigenvalues --- 0.32389 0.32864 0.33264 0.34158 0.34522 Eigenvalues --- 0.34888 0.35255 0.35536 0.36888 0.38154 Eigenvalues --- 0.42527 0.43261 0.51326 0.65024 0.70672 Angle between quadratic step and forces= 27.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034220 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.35D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89911 -0.00009 0.00000 -0.00041 -0.00041 2.89870 R2 2.05895 -0.00002 0.00000 -0.00009 -0.00009 2.05886 R3 2.06674 -0.00002 0.00000 -0.00005 -0.00005 2.06669 R4 2.06674 -0.00002 0.00000 -0.00005 -0.00005 2.06669 R5 2.73279 0.00001 0.00000 -0.00016 -0.00016 2.73263 R6 2.34128 0.00016 0.00000 0.00039 0.00039 2.34166 R7 2.68297 0.00002 0.00000 0.00008 0.00008 2.68305 R8 2.68014 0.00003 0.00000 0.00007 0.00007 2.68021 R9 2.58648 -0.00007 0.00000 -0.00023 -0.00023 2.58625 R10 2.05041 -0.00002 0.00000 -0.00007 -0.00007 2.05035 R11 2.74231 0.00011 0.00000 0.00040 0.00040 2.74271 R12 2.05211 -0.00004 0.00000 -0.00012 -0.00012 2.05199 R13 2.73882 0.00003 0.00000 0.00004 0.00004 2.73886 R14 2.37550 0.00010 0.00000 0.00011 0.00011 2.37560 R15 2.59243 -0.00002 0.00000 -0.00005 -0.00005 2.59237 R16 2.05174 -0.00004 0.00000 -0.00012 -0.00012 2.05162 R17 2.05215 -0.00003 0.00000 -0.00007 -0.00007 2.05208 A1 1.88628 0.00000 0.00000 -0.00014 -0.00014 1.88615 A2 1.94654 -0.00003 0.00000 -0.00011 -0.00011 1.94643 A3 1.94654 -0.00003 0.00000 -0.00011 -0.00011 1.94643 A4 1.90528 0.00001 0.00000 0.00008 0.00008 1.90536 A5 1.90528 0.00001 0.00000 0.00008 0.00008 1.90536 A6 1.87343 0.00003 0.00000 0.00020 0.00020 1.87363 A7 2.07202 0.00018 0.00000 0.00084 0.00084 2.07286 A8 2.05004 -0.00016 0.00000 -0.00064 -0.00064 2.04939 A9 2.16113 -0.00002 0.00000 -0.00020 -0.00020 2.16094 A10 2.09771 0.00002 0.00000 0.00019 0.00019 2.09791 A11 2.15354 -0.00002 0.00000 -0.00027 -0.00027 2.15328 A12 2.03193 0.00001 0.00000 0.00007 0.00007 2.03200 A13 2.13396 -0.00001 0.00000 -0.00012 -0.00012 2.13383 A14 2.04723 -0.00003 0.00000 -0.00027 -0.00027 2.04695 A15 2.10200 0.00004 0.00000 0.00040 0.00040 2.10240 A16 2.13666 0.00001 0.00000 0.00006 0.00006 2.13672 A17 2.10882 0.00001 0.00000 0.00024 0.00024 2.10906 A18 2.03771 -0.00003 0.00000 -0.00031 -0.00031 2.03740 A19 1.99432 -0.00001 0.00000 0.00003 0.00003 1.99435 A20 2.14466 -0.00001 0.00000 -0.00017 -0.00017 2.14449 A21 2.14420 0.00002 0.00000 0.00014 0.00014 2.14434 A22 2.13475 -0.00002 0.00000 -0.00017 -0.00017 2.13458 A23 2.04033 -0.00001 0.00000 -0.00007 -0.00007 2.04026 A24 2.10810 0.00003 0.00000 0.00023 0.00023 2.10834 A25 2.13476 0.00002 0.00000 0.00012 0.00012 2.13488 A26 2.08301 -0.00002 0.00000 -0.00019 -0.00019 2.08282 A27 2.06542 0.00000 0.00000 0.00007 0.00007 2.06548 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 -1.04722 0.00000 0.00000 -0.00005 -0.00005 -1.04727 D4 2.09437 0.00000 0.00000 -0.00005 -0.00005 2.09432 D5 1.04722 0.00000 0.00000 0.00005 0.00005 1.04727 D6 -2.09437 0.00000 0.00000 0.00005 0.00005 -2.09432 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-2.671550D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4461 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2389 -DE/DX = 0.0002 ! ! R7 R(3,4) 1.4198 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4183 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3687 -DE/DX = -0.0001 ! ! R10 R(4,13) 1.085 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4512 -DE/DX = 0.0001 ! ! R12 R(5,12) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4493 -DE/DX = 0.0 ! ! R14 R(6,11) 1.2571 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.3719 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0857 -DE/DX = 0.0 ! ! R17 R(8,9) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.076 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.5288 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5288 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.1645 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.1645 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.3397 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.7178 -DE/DX = 0.0002 ! ! A8 A(1,2,14) 117.4584 -DE/DX = -0.0002 ! ! A9 A(3,2,14) 123.8238 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.1901 -DE/DX = 0.0 ! ! A11 A(2,3,8) 123.389 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.4209 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.2667 -DE/DX = 0.0 ! ! A14 A(3,4,13) 117.2974 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.4359 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.4214 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.8263 -DE/DX = 0.0 ! ! A18 A(6,5,12) 116.7523 -DE/DX = 0.0 ! ! A19 A(5,6,7) 114.2662 -DE/DX = 0.0 ! ! A20 A(5,6,11) 122.88 -DE/DX = 0.0 ! ! A21 A(7,6,11) 122.8538 -DE/DX = 0.0 ! ! A22 A(6,7,8) 122.3122 -DE/DX = 0.0 ! ! A23 A(6,7,10) 116.9023 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.7854 -DE/DX = 0.0 ! ! A25 A(3,8,7) 122.3125 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.3477 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.3397 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -60.0013 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 119.9987 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 60.0013 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -119.9987 -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(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 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(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 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(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 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(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 55 minutes 57.1 seconds. File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 19:56:28 2019.