Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103764/Gau-18345.inp" -scrdir="/home/scan-user-1/run/103764/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18346. 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: ES64L-G09RevD.01 24-Apr-2013 15-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8472868.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=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; ----------------- Azulene Frequency ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 2.50338 C 0. -1.26606 1.91077 C 0. -1.59443 0.55204 C 0. 1.26606 1.91077 C 0. -0.75015 -0.55449 C 0. 1.59443 0.55204 C 0. 0.75015 -0.55449 H 0. 0. 3.59191 H 0. -2.10791 2.59877 H 0. -2.65981 0.32375 H 0. 2.10791 2.59877 H 0. 2.65981 0.32375 C 0. -1.14992 -1.90182 H 0. -2.17593 -2.24805 C 0. 0. -2.7078 H 0. 0. -3.79217 C 0. 1.14992 -1.90182 H 0. 2.17593 -2.24805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.000000 0.000000 2.503384 2 6 0 0.000000 -1.266057 1.910768 3 6 0 0.000000 -1.594429 0.552045 4 6 0 0.000000 1.266057 1.910768 5 6 0 0.000000 -0.750148 -0.554486 6 6 0 0.000000 1.594429 0.552045 7 6 0 0.000000 0.750148 -0.554486 8 1 0 0.000000 0.000000 3.591912 9 1 0 0.000000 -2.107907 2.598766 10 1 0 0.000000 -2.659813 0.323748 11 1 0 0.000000 2.107907 2.598766 12 1 0 0.000000 2.659813 0.323748 13 6 0 0.000000 -1.149916 -1.901821 14 1 0 0.000000 -2.175929 -2.248047 15 6 0 0.000000 0.000000 -2.707801 16 1 0 0.000000 0.000000 -3.792167 17 6 0 0.000000 1.149916 -1.901821 18 1 0 0.000000 2.175929 -2.248047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397889 0.000000 3 C 2.519906 1.397840 0.000000 4 C 1.397889 2.532114 3.166782 0.000000 5 C 3.148538 2.518658 1.391841 3.184738 0.000000 6 C 2.519906 3.166782 3.188858 1.397840 2.592576 7 C 3.148538 3.184738 2.592576 2.518658 1.500296 8 H 1.088528 2.104553 3.432637 2.104553 4.213708 9 H 2.110064 1.087222 2.110148 3.443396 3.433148 10 H 3.438810 2.112153 1.089570 4.234511 2.101931 11 H 2.110064 3.443396 4.230409 1.087222 4.255758 12 H 3.438810 4.234511 4.260363 2.112153 3.521239 13 C 4.552816 3.814358 2.493802 4.513619 1.405392 14 H 5.225970 4.257183 2.859835 5.398426 2.213820 15 C 5.211185 4.788954 3.628884 4.788954 2.280238 16 H 6.295551 5.841778 4.627568 5.841778 3.323447 17 C 4.552816 4.513619 3.681425 3.814358 2.329282 18 H 5.225970 5.398426 4.696394 4.257183 3.380839 6 7 8 9 10 6 C 0.000000 7 C 1.391841 0.000000 8 H 3.432637 4.213708 0.000000 9 H 4.230409 4.255758 2.330152 0.000000 10 H 4.260363 3.521239 4.213728 2.341006 0.000000 11 H 2.110148 3.433148 2.330152 4.215814 5.282694 12 H 1.089570 2.101931 4.213728 5.282694 5.319626 13 C 3.681425 2.329282 5.612790 4.601416 2.689414 14 H 4.696394 3.380839 6.232158 4.847290 2.616921 15 C 3.628884 2.280238 6.299713 5.709897 4.032976 16 H 4.627568 3.323447 7.384079 6.729584 4.900547 17 C 2.493802 1.405392 5.612790 5.555960 4.412164 18 H 2.859835 2.213820 6.232158 6.468605 5.477091 11 12 13 14 15 11 H 0.000000 12 H 2.341006 0.000000 13 C 5.555960 4.412164 0.000000 14 H 6.468605 5.477091 1.082855 0.000000 15 C 5.709897 4.032976 1.404247 2.223970 0.000000 16 H 6.729584 4.900547 2.212626 2.668140 1.084366 17 C 4.601416 2.689414 2.299832 3.343818 1.404247 18 H 4.847290 2.616921 3.343818 4.351858 2.223970 16 17 18 16 H 0.000000 17 C 2.212626 0.000000 18 H 2.668140 1.082855 0.000000 Stoichiometry C10H8 Framework group C2V[C2(HCCH),SGV(C8H6)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -2.503380 2 6 0 0.000000 1.266057 -1.910764 3 6 0 0.000000 1.594429 -0.552041 4 6 0 0.000000 -1.266057 -1.910764 5 6 0 0.000000 0.750148 0.554490 6 6 0 0.000000 -1.594429 -0.552041 7 6 0 0.000000 -0.750148 0.554490 8 1 0 0.000000 0.000000 -3.591908 9 1 0 0.000000 2.107907 -2.598762 10 1 0 0.000000 2.659813 -0.323744 11 1 0 0.000000 -2.107907 -2.598762 12 1 0 0.000000 -2.659813 -0.323744 13 6 0 0.000000 1.149916 1.901825 14 1 0 0.000000 2.175929 2.248051 15 6 0 0.000000 0.000000 2.707805 16 1 0 0.000000 0.000000 3.792171 17 6 0 0.000000 -1.149916 1.901825 18 1 0 0.000000 -2.175929 2.248051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8474847 1.2515275 0.8694059 Standard basis: 6-31G(d,p) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 64 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 64 symmetry adapted basis functions of B2 symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4192264950 Hartrees. NAtoms= 18 NActive= 18 NUniq= 11 SFac= 2.68D+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= 190 RedAO= T EigKep= 7.68D-04 NBF= 78 21 27 64 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 78 21 27 64 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=208523120. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.850838474 A.U. after 16 cycles NFock= 16 Conv=0.39D-09 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 190 NOA= 34 NOB= 34 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10856464D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=208401450. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.47D-14 2.78D-09 XBig12= 4.95D+02 1.56D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.47D-14 2.78D-09 XBig12= 1.18D+02 2.45D+00. 36 vectors produced by pass 2 Test12= 1.47D-14 2.78D-09 XBig12= 1.70D+00 1.98D-01. 36 vectors produced by pass 3 Test12= 1.47D-14 2.78D-09 XBig12= 1.71D-02 1.61D-02. 36 vectors produced by pass 4 Test12= 1.47D-14 2.78D-09 XBig12= 8.76D-05 1.11D-03. 36 vectors produced by pass 5 Test12= 1.47D-14 2.78D-09 XBig12= 1.56D-07 5.25D-05. 15 vectors produced by pass 6 Test12= 1.47D-14 2.78D-09 XBig12= 1.85D-10 1.87D-06. 3 vectors produced by pass 7 Test12= 1.47D-14 2.78D-09 XBig12= 1.83D-13 5.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 234 with 36 vectors. Isotropic polarizability for W= 0.000000 109.15 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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.20763 -10.20763 -10.20636 -10.19695 -10.19694 Alpha occ. eigenvalues -- -10.19387 -10.19361 -10.18443 -10.17079 -10.17078 Alpha occ. eigenvalues -- -0.86876 -0.81889 -0.78345 -0.73305 -0.69972 Alpha occ. eigenvalues -- -0.64331 -0.61483 -0.54649 -0.54207 -0.50950 Alpha occ. eigenvalues -- -0.49133 -0.45132 -0.44749 -0.40375 -0.39003 Alpha occ. eigenvalues -- -0.38293 -0.37140 -0.36938 -0.35451 -0.32871 Alpha occ. eigenvalues -- -0.32643 -0.29725 -0.22903 -0.19084 Alpha virt. eigenvalues -- -0.06780 -0.03555 0.08101 0.08590 0.11480 Alpha virt. eigenvalues -- 0.12789 0.12986 0.15346 0.15456 0.16719 Alpha virt. eigenvalues -- 0.17689 0.19963 0.20013 0.22219 0.26919 Alpha virt. eigenvalues -- 0.28670 0.30008 0.33752 0.36101 0.38246 Alpha virt. eigenvalues -- 0.41888 0.44334 0.45520 0.50424 0.51510 Alpha virt. eigenvalues -- 0.54275 0.55884 0.56054 0.56893 0.58267 Alpha virt. eigenvalues -- 0.59960 0.61034 0.61118 0.61766 0.62073 Alpha virt. eigenvalues -- 0.63071 0.63123 0.63891 0.66837 0.67574 Alpha virt. eigenvalues -- 0.69475 0.69907 0.74429 0.80052 0.80505 Alpha virt. eigenvalues -- 0.81863 0.82819 0.83453 0.83917 0.84827 Alpha virt. eigenvalues -- 0.84903 0.86729 0.90023 0.91895 0.96403 Alpha virt. eigenvalues -- 1.00385 1.00713 1.02205 1.03291 1.06159 Alpha virt. eigenvalues -- 1.06502 1.15918 1.16502 1.18715 1.26081 Alpha virt. eigenvalues -- 1.28401 1.29012 1.31638 1.34203 1.34518 Alpha virt. eigenvalues -- 1.35813 1.39155 1.39713 1.39827 1.41678 Alpha virt. eigenvalues -- 1.42701 1.45994 1.46874 1.59745 1.64413 Alpha virt. eigenvalues -- 1.65820 1.73232 1.76404 1.80759 1.81787 Alpha virt. eigenvalues -- 1.85242 1.85279 1.86334 1.89056 1.90792 Alpha virt. eigenvalues -- 1.94241 1.96161 1.96205 1.97067 1.99281 Alpha virt. eigenvalues -- 2.03755 2.04238 2.05187 2.11693 2.13051 Alpha virt. eigenvalues -- 2.14973 2.20869 2.25029 2.30387 2.32865 Alpha virt. eigenvalues -- 2.34242 2.37364 2.37659 2.39988 2.41769 Alpha virt. eigenvalues -- 2.43334 2.44453 2.44842 2.46245 2.48141 Alpha virt. eigenvalues -- 2.48912 2.49355 2.51525 2.54172 2.54855 Alpha virt. eigenvalues -- 2.58885 2.61379 2.64288 2.65072 2.67711 Alpha virt. eigenvalues -- 2.70595 2.70949 2.75049 2.75121 2.83190 Alpha virt. eigenvalues -- 2.85808 2.96115 3.01531 3.09607 3.11989 Alpha virt. eigenvalues -- 3.18513 3.22627 3.24020 3.24889 3.29004 Alpha virt. eigenvalues -- 3.35173 3.36998 3.52543 3.63424 3.75214 Alpha virt. eigenvalues -- 3.75374 4.06225 4.13430 4.16308 4.17630 Alpha virt. eigenvalues -- 4.21672 4.31345 4.39259 4.67327 4.76408 Alpha virt. eigenvalues -- 4.80199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825308 0.520496 -0.033545 0.520496 -0.013928 -0.033545 2 C 0.520496 4.881480 0.472431 -0.039872 -0.005560 -0.007365 3 C -0.033545 0.472431 5.053200 -0.007365 0.448185 -0.028993 4 C 0.520496 -0.039872 -0.007365 4.881480 -0.008675 0.472431 5 C -0.013928 -0.005560 0.448185 -0.008675 4.831347 -0.048750 6 C -0.033545 -0.007365 -0.028993 0.472431 -0.048750 5.053200 7 C -0.013928 -0.008675 -0.048750 -0.005560 0.380963 0.448185 8 H 0.364879 -0.041763 0.006138 -0.041763 -0.000039 0.006138 9 H -0.042141 0.365548 -0.038267 0.006067 0.005286 -0.000055 10 H 0.006179 -0.047493 0.363042 -0.000067 -0.040591 -0.000276 11 H -0.042141 0.006067 -0.000055 0.365548 -0.000003 -0.038267 12 H 0.006179 -0.000067 -0.000276 -0.047493 0.005681 0.363042 13 C 0.000058 0.006660 -0.093652 -0.000542 0.467673 0.017395 14 H 0.000005 0.000080 -0.006320 -0.000003 -0.044192 -0.000179 15 C 0.000005 -0.000243 0.006917 -0.000243 -0.034188 0.006917 16 H 0.000000 0.000003 -0.000159 0.000003 0.005202 -0.000159 17 C 0.000058 -0.000542 0.017395 0.006660 -0.039676 -0.093652 18 H 0.000005 -0.000003 -0.000179 0.000080 0.005311 -0.006320 7 8 9 10 11 12 1 C -0.013928 0.364879 -0.042141 0.006179 -0.042141 0.006179 2 C -0.008675 -0.041763 0.365548 -0.047493 0.006067 -0.000067 3 C -0.048750 0.006138 -0.038267 0.363042 -0.000055 -0.000276 4 C -0.005560 -0.041763 0.006067 -0.000067 0.365548 -0.047493 5 C 0.380963 -0.000039 0.005286 -0.040591 -0.000003 0.005681 6 C 0.448185 0.006138 -0.000055 -0.000276 -0.038267 0.363042 7 C 4.831347 -0.000039 -0.000003 0.005681 0.005286 -0.040591 8 H -0.000039 0.633905 -0.010132 -0.000206 -0.010132 -0.000206 9 H -0.000003 -0.010132 0.634498 -0.009180 -0.000196 0.000004 10 H 0.005681 -0.000206 -0.009180 0.636698 0.000004 0.000005 11 H 0.005286 -0.010132 -0.000196 0.000004 0.634498 -0.009180 12 H -0.040591 -0.000206 0.000004 0.000005 -0.009180 0.636698 13 C -0.039676 0.000001 -0.000189 -0.011505 0.000001 -0.000117 14 H 0.005311 0.000000 -0.000001 0.004587 0.000000 0.000003 15 C -0.034188 0.000000 0.000003 0.000098 0.000003 0.000098 16 H 0.005202 0.000000 0.000000 -0.000006 0.000000 -0.000006 17 C 0.467673 0.000001 0.000001 -0.000117 -0.000189 -0.011505 18 H -0.044192 0.000000 0.000000 0.000003 -0.000001 0.004587 13 14 15 16 17 18 1 C 0.000058 0.000005 0.000005 0.000000 0.000058 0.000005 2 C 0.006660 0.000080 -0.000243 0.000003 -0.000542 -0.000003 3 C -0.093652 -0.006320 0.006917 -0.000159 0.017395 -0.000179 4 C -0.000542 -0.000003 -0.000243 0.000003 0.006660 0.000080 5 C 0.467673 -0.044192 -0.034188 0.005202 -0.039676 0.005311 6 C 0.017395 -0.000179 0.006917 -0.000159 -0.093652 -0.006320 7 C -0.039676 0.005311 -0.034188 0.005202 0.467673 -0.044192 8 H 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 9 H -0.000189 -0.000001 0.000003 0.000000 0.000001 0.000000 10 H -0.011505 0.004587 0.000098 -0.000006 -0.000117 0.000003 11 H 0.000001 0.000000 0.000003 0.000000 -0.000189 -0.000001 12 H -0.000117 0.000003 0.000098 -0.000006 -0.011505 0.004587 13 C 5.061155 0.371984 0.506827 -0.041691 -0.109366 0.005486 14 H 0.371984 0.634756 -0.045530 -0.002792 0.005486 -0.000115 15 C 0.506827 -0.045530 4.864243 0.366179 0.506827 -0.045530 16 H -0.041691 -0.002792 0.366179 0.629979 -0.041691 -0.002792 17 C -0.109366 0.005486 0.506827 -0.041691 5.061155 0.371984 18 H 0.005486 -0.000115 -0.045530 -0.002792 0.371984 0.634756 Mulliken charges: 1 1 C -0.064437 2 C -0.101184 3 C -0.109748 4 C -0.101184 5 C 0.085956 6 C -0.109748 7 C 0.085956 8 H 0.093216 9 H 0.088759 10 H 0.093145 11 H 0.088759 12 H 0.093145 13 C -0.140503 14 H 0.076921 15 C -0.098195 16 H 0.082726 17 C -0.140503 18 H 0.076921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028779 2 C -0.012425 3 C -0.016603 4 C -0.012425 5 C 0.085956 6 C -0.016603 7 C 0.085956 13 C -0.063582 15 C -0.015469 17 C -0.063582 APT charges: 1 1 C 0.136431 2 C -0.167844 3 C 0.213453 4 C -0.167844 5 C -0.058906 6 C 0.213453 7 C -0.058906 8 H 0.004402 9 H 0.007749 10 H 0.013026 11 H 0.007749 12 H 0.013026 13 C -0.173861 14 H 0.035935 15 C 0.092442 16 H 0.027622 17 C -0.173861 18 H 0.035935 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.140833 2 C -0.160095 3 C 0.226479 4 C -0.160095 5 C -0.058906 6 C 0.226479 7 C -0.058906 13 C -0.137926 15 C 0.120064 17 C -0.137926 Electronic spatial extent (au): = 1308.2398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0547 Tot= 1.0547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2427 YY= -50.6507 ZZ= -51.4458 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4630 YY= 4.1290 ZZ= 3.3339 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.3249 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8576 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1921 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.6644 YYYY= -513.7084 ZZZZ= -1069.4958 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.7030 XXZZ= -227.8961 YYZZ= -270.4051 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.534192264950D+02 E-N=-1.799882002261D+03 KE= 3.820818401224D+02 Symmetry A1 KE= 2.209977402783D+02 Symmetry A2 KE= 4.523326052238D+00 Symmetry B1 KE= 6.100426314763D+00 Symmetry B2 KE= 1.504603474771D+02 Exact polarizability: 33.464 0.000 117.430 0.000 0.000 176.548 Approx polarizability: 52.728 0.000 216.366 0.000 0.000 380.449 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 --- -5.0388 -4.1802 -3.3724 -0.0010 -0.0010 -0.0010 Low frequencies --- 166.4492 172.4915 322.5521 Diagonal vibrational polarizability: 7.1818148 1.2382395 2.8180856 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 A2 B1 B1 Frequencies -- 166.4492 172.4914 322.5521 Red. masses -- 3.8473 3.8124 3.1313 Frc consts -- 0.0628 0.0668 0.1919 IR Inten -- 0.0000 1.0411 6.2616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.24 0.00 0.00 0.16 0.00 0.00 2 6 0.22 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 3 6 0.05 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 4 6 -0.22 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 5 6 -0.11 0.00 0.00 -0.17 0.00 0.00 0.22 0.00 0.00 6 6 -0.05 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 7 6 0.11 0.00 0.00 -0.17 0.00 0.00 0.22 0.00 0.00 8 1 0.00 0.00 0.00 0.51 0.00 0.00 0.30 0.00 0.00 9 1 0.43 0.00 0.00 0.15 0.00 0.00 -0.21 0.00 0.00 10 1 0.07 0.00 0.00 -0.27 0.00 0.00 -0.49 0.00 0.00 11 1 -0.43 0.00 0.00 0.15 0.00 0.00 -0.21 0.00 0.00 12 1 -0.07 0.00 0.00 -0.27 0.00 0.00 -0.49 0.00 0.00 13 6 -0.26 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 14 1 -0.43 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 15 6 0.00 0.00 0.00 0.23 0.00 0.00 -0.12 0.00 0.00 16 1 0.00 0.00 0.00 0.51 0.00 0.00 -0.38 0.00 0.00 17 6 0.26 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 18 1 0.43 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 4 5 6 B2 A1 A2 Frequencies -- 337.9571 412.6135 431.0356 Red. masses -- 4.4016 6.9401 3.1527 Frc consts -- 0.2962 0.6961 0.3451 IR Inten -- 0.6767 1.3337 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 0.00 0.39 0.00 0.00 0.00 2 6 0.00 0.15 -0.03 0.00 0.13 0.15 0.17 0.00 0.00 3 6 0.00 -0.10 0.00 0.00 0.27 0.07 -0.22 0.00 0.00 4 6 0.00 0.15 0.03 0.00 -0.13 0.15 -0.17 0.00 0.00 5 6 0.00 -0.23 -0.10 0.00 0.03 -0.15 -0.04 0.00 0.00 6 6 0.00 -0.10 0.00 0.00 -0.27 0.07 0.22 0.00 0.00 7 6 0.00 -0.23 0.10 0.00 -0.03 -0.15 0.04 0.00 0.00 8 1 0.00 0.10 0.00 0.00 0.00 0.39 0.00 0.00 0.00 9 1 0.00 0.21 0.04 0.00 -0.03 -0.04 0.38 0.00 0.00 10 1 0.00 -0.15 0.22 0.00 0.25 0.18 -0.45 0.00 0.00 11 1 0.00 0.21 -0.04 0.00 0.03 -0.04 -0.38 0.00 0.00 12 1 0.00 -0.15 -0.22 0.00 -0.25 0.18 0.45 0.00 0.00 13 6 0.00 -0.01 -0.19 0.00 -0.02 -0.18 0.13 0.00 0.00 14 1 0.00 0.07 -0.40 0.00 -0.01 -0.20 0.25 0.00 0.00 15 6 0.00 0.15 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 16 1 0.00 0.34 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 17 6 0.00 -0.01 0.19 0.00 0.02 -0.18 -0.13 0.00 0.00 18 1 0.00 0.07 0.40 0.00 0.01 -0.20 -0.25 0.00 0.00 7 8 9 B2 B1 B1 Frequencies -- 498.8564 575.3364 611.0645 Red. masses -- 5.6829 2.5998 3.3805 Frc consts -- 0.8332 0.5070 0.7437 IR Inten -- 1.6186 5.2111 1.5159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.00 0.00 0.21 0.00 0.00 2 6 0.00 -0.15 0.26 0.11 0.00 0.00 -0.20 0.00 0.00 3 6 0.00 -0.07 0.24 -0.03 0.00 0.00 0.13 0.00 0.00 4 6 0.00 -0.15 -0.26 0.11 0.00 0.00 -0.20 0.00 0.00 5 6 0.00 -0.05 0.10 0.11 0.00 0.00 0.02 0.00 0.00 6 6 0.00 -0.07 -0.24 -0.03 0.00 0.00 0.13 0.00 0.00 7 6 0.00 -0.05 -0.10 0.11 0.00 0.00 0.02 0.00 0.00 8 1 0.00 0.31 0.00 -0.43 0.00 0.00 0.47 0.00 0.00 9 1 0.00 -0.09 0.33 -0.06 0.00 0.00 -0.32 0.00 0.00 10 1 0.00 -0.07 0.21 -0.35 0.00 0.00 0.24 0.00 0.00 11 1 0.00 -0.09 -0.33 -0.06 0.00 0.00 -0.32 0.00 0.00 12 1 0.00 -0.07 -0.21 -0.35 0.00 0.00 0.24 0.00 0.00 13 6 0.00 0.15 0.04 -0.17 0.00 0.00 -0.13 0.00 0.00 14 1 0.00 0.21 -0.13 -0.33 0.00 0.00 -0.27 0.00 0.00 15 6 0.00 0.21 0.00 0.18 0.00 0.00 0.14 0.00 0.00 16 1 0.00 0.15 0.00 0.45 0.00 0.00 0.30 0.00 0.00 17 6 0.00 0.15 -0.04 -0.17 0.00 0.00 -0.13 0.00 0.00 18 1 0.00 0.21 0.13 -0.33 0.00 0.00 -0.27 0.00 0.00 10 11 12 A1 A2 B1 Frequencies -- 682.3998 730.9727 746.0511 Red. masses -- 5.1521 2.6137 1.1744 Frc consts -- 1.4135 0.8228 0.3851 IR Inten -- 0.9639 0.0000 3.3538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.08 0.00 0.00 2 6 0.00 0.12 -0.15 0.05 0.00 0.00 0.02 0.00 0.00 3 6 0.00 0.26 -0.10 -0.05 0.00 0.00 0.04 0.00 0.00 4 6 0.00 -0.12 -0.15 -0.05 0.00 0.00 0.02 0.00 0.00 5 6 0.00 0.15 0.01 0.26 0.00 0.00 -0.03 0.00 0.00 6 6 0.00 -0.26 -0.10 0.05 0.00 0.00 0.04 0.00 0.00 7 6 0.00 -0.15 0.01 -0.26 0.00 0.00 -0.03 0.00 0.00 8 1 0.00 0.00 -0.05 0.00 0.00 0.00 -0.40 0.00 0.00 9 1 0.00 0.02 -0.29 -0.07 0.00 0.00 -0.47 0.00 0.00 10 1 0.00 0.28 -0.17 -0.24 0.00 0.00 -0.19 0.00 0.00 11 1 0.00 -0.02 -0.29 0.07 0.00 0.00 -0.47 0.00 0.00 12 1 0.00 -0.28 -0.17 0.24 0.00 0.00 -0.19 0.00 0.00 13 6 0.00 -0.01 0.17 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 -0.05 0.30 -0.60 0.00 0.00 0.37 0.00 0.00 15 6 0.00 0.00 0.21 0.00 0.00 0.00 -0.05 0.00 0.00 16 1 0.00 0.00 0.22 0.00 0.00 0.00 0.20 0.00 0.00 17 6 0.00 0.01 0.17 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.05 0.30 0.60 0.00 0.00 0.37 0.00 0.00 13 14 15 B2 B1 A2 Frequencies -- 749.0600 786.5218 798.9493 Red. masses -- 5.7522 1.2856 1.4455 Frc consts -- 1.9016 0.4686 0.5436 IR Inten -- 0.4582 86.8507 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 0.19 -0.03 0.00 0.00 -0.04 0.00 0.00 3 6 0.00 0.27 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 -0.07 -0.19 -0.03 0.00 0.00 0.04 0.00 0.00 5 6 0.00 0.02 -0.09 0.06 0.00 0.00 -0.07 0.00 0.00 6 6 0.00 0.27 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 7 6 0.00 0.02 0.09 0.06 0.00 0.00 0.07 0.00 0.00 8 1 0.00 0.17 0.00 0.31 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.21 0.03 0.28 0.00 0.00 0.24 0.00 0.00 10 1 0.00 0.28 -0.04 0.04 0.00 0.00 0.32 0.00 0.00 11 1 0.00 -0.21 -0.03 0.28 0.00 0.00 -0.24 0.00 0.00 12 1 0.00 0.28 0.04 0.04 0.00 0.00 -0.32 0.00 0.00 13 6 0.00 -0.13 -0.25 -0.08 0.00 0.00 0.11 0.00 0.00 14 1 0.00 -0.12 -0.31 0.52 0.00 0.00 -0.56 0.00 0.00 15 6 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.28 0.00 0.42 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.13 0.25 -0.08 0.00 0.00 -0.11 0.00 0.00 18 1 0.00 -0.12 0.31 0.52 0.00 0.00 0.56 0.00 0.00 16 17 18 A1 A2 A1 Frequencies -- 831.1075 881.4249 914.0076 Red. masses -- 5.2464 1.4792 5.7383 Frc consts -- 2.1351 0.6771 2.8244 IR Inten -- 5.1903 0.0000 2.2201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.31 2 6 0.00 -0.10 0.06 -0.08 0.00 0.00 0.00 0.24 -0.16 3 6 0.00 0.07 0.01 -0.06 0.00 0.00 0.00 -0.18 -0.08 4 6 0.00 0.10 0.06 0.08 0.00 0.00 0.00 -0.24 -0.16 5 6 0.00 0.17 0.11 0.08 0.00 0.00 0.00 -0.04 0.07 6 6 0.00 -0.07 0.01 0.06 0.00 0.00 0.00 0.18 -0.08 7 6 0.00 -0.17 0.11 -0.08 0.00 0.00 0.00 0.04 0.07 8 1 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.31 9 1 0.00 -0.08 0.08 0.58 0.00 0.00 0.00 0.16 -0.26 10 1 0.00 0.12 -0.21 0.30 0.00 0.00 0.00 -0.24 0.18 11 1 0.00 0.08 0.08 -0.58 0.00 0.00 0.00 -0.16 -0.26 12 1 0.00 -0.12 -0.21 -0.30 0.00 0.00 0.00 0.24 0.18 13 6 0.00 0.26 0.04 -0.06 0.00 0.00 0.00 0.15 0.06 14 1 0.00 0.14 0.39 0.24 0.00 0.00 0.00 0.11 0.20 15 6 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 -0.12 16 1 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 -0.11 17 6 0.00 -0.26 0.04 0.06 0.00 0.00 0.00 -0.15 0.06 18 1 0.00 -0.14 0.39 -0.24 0.00 0.00 0.00 -0.11 0.20 19 20 21 B1 A1 B1 Frequencies -- 940.1572 968.1768 978.7015 Red. masses -- 1.3582 3.0566 1.3898 Frc consts -- 0.7073 1.6881 0.7843 IR Inten -- 0.0494 1.4171 5.1680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.25 -0.10 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.18 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.05 -0.14 0.10 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.18 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.05 -0.04 -0.04 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.05 -0.14 0.10 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.04 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.27 0.58 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.35 -0.17 -0.03 0.00 0.00 10 1 -0.02 0.00 0.00 0.00 0.01 -0.45 -0.56 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.35 -0.17 -0.03 0.00 0.00 12 1 -0.02 0.00 0.00 0.00 -0.01 -0.45 -0.56 0.00 0.00 13 6 -0.07 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 14 1 0.33 0.00 0.00 0.00 -0.04 0.09 -0.03 0.00 0.00 15 6 0.15 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 16 1 -0.87 0.00 0.00 0.00 0.00 0.07 -0.04 0.00 0.00 17 6 -0.07 0.00 0.00 0.00 0.02 0.02 0.02 0.00 0.00 18 1 0.33 0.00 0.00 0.00 0.04 0.09 -0.03 0.00 0.00 22 23 24 A2 B1 B2 Frequencies -- 996.0420 1007.8259 1036.7048 Red. masses -- 1.3673 1.2919 1.8972 Frc consts -- 0.7992 0.7731 1.2013 IR Inten -- 0.0000 0.0225 13.1581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 0.00 0.00 0.08 0.00 0.00 0.00 -0.03 -0.07 3 6 0.10 0.00 0.00 -0.05 0.00 0.00 0.00 0.06 0.08 4 6 0.07 0.00 0.00 0.08 0.00 0.00 0.00 -0.03 0.07 5 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.06 6 6 -0.10 0.00 0.00 -0.05 0.00 0.00 0.00 0.06 -0.08 7 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.06 8 1 0.00 0.00 0.00 0.58 0.00 0.00 0.00 -0.09 0.00 9 1 0.39 0.00 0.00 -0.47 0.00 0.00 0.00 -0.11 -0.16 10 1 -0.57 0.00 0.00 0.31 0.00 0.00 0.00 0.04 0.20 11 1 -0.39 0.00 0.00 -0.47 0.00 0.00 0.00 -0.11 0.16 12 1 0.57 0.00 0.00 0.31 0.00 0.00 0.00 0.04 -0.20 13 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.07 14 1 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 0.34 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.68 0.00 17 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.07 18 1 0.08 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 -0.34 25 26 27 B2 A1 B2 Frequencies -- 1070.2222 1089.2644 1194.1744 Red. masses -- 1.7591 1.5175 1.7976 Frc consts -- 1.1871 1.0608 1.5104 IR Inten -- 0.1648 5.4354 0.5259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.10 0.00 2 6 0.00 -0.02 0.06 0.00 0.01 0.00 0.00 -0.06 0.02 3 6 0.00 -0.10 -0.07 0.00 -0.02 0.01 0.00 0.02 -0.05 4 6 0.00 -0.02 -0.06 0.00 -0.01 0.00 0.00 -0.06 -0.02 5 6 0.00 0.09 -0.01 0.00 0.00 -0.02 0.00 -0.05 -0.13 6 6 0.00 -0.10 0.07 0.00 0.02 0.01 0.00 0.02 0.05 7 6 0.00 0.09 0.01 0.00 0.00 -0.02 0.00 -0.05 0.13 8 1 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.66 0.00 9 1 0.00 0.12 0.24 0.00 0.03 0.03 0.00 -0.14 -0.07 10 1 0.00 -0.07 -0.26 0.00 -0.03 0.06 0.00 0.02 -0.08 11 1 0.00 0.12 -0.24 0.00 -0.03 0.03 0.00 -0.14 0.07 12 1 0.00 -0.07 0.26 0.00 0.03 0.06 0.00 0.02 0.08 13 6 0.00 -0.05 -0.04 0.00 -0.12 0.02 0.00 0.03 0.03 14 1 0.00 -0.15 0.26 0.00 -0.33 0.60 0.00 -0.03 0.25 15 6 0.00 0.01 0.00 0.00 0.00 -0.12 0.00 0.04 0.00 16 1 0.00 0.60 0.00 0.00 0.00 -0.13 0.00 -0.55 0.00 17 6 0.00 -0.05 0.04 0.00 0.12 0.02 0.00 0.03 -0.03 18 1 0.00 -0.15 -0.26 0.00 0.33 0.60 0.00 -0.03 -0.25 28 29 30 A1 B2 A1 Frequencies -- 1248.9855 1249.3252 1310.9788 Red. masses -- 1.3082 1.4433 2.8136 Frc consts -- 1.2024 1.3273 2.8491 IR Inten -- 0.4535 5.9935 0.6487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.09 0.00 0.00 0.00 0.02 2 6 0.00 0.06 0.05 0.00 -0.04 -0.05 0.00 0.03 -0.06 3 6 0.00 -0.04 -0.04 0.00 0.00 0.02 0.00 0.00 0.05 4 6 0.00 -0.06 0.05 0.00 -0.04 0.05 0.00 -0.03 -0.06 5 6 0.00 0.06 -0.01 0.00 0.03 0.02 0.00 0.05 0.19 6 6 0.00 0.04 -0.04 0.00 0.00 -0.02 0.00 0.00 0.05 7 6 0.00 -0.06 -0.01 0.00 0.03 -0.02 0.00 -0.05 0.19 8 1 0.00 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.02 9 1 0.00 0.38 0.44 0.00 -0.10 -0.12 0.00 -0.11 -0.24 10 1 0.00 0.03 -0.38 0.00 0.05 -0.23 0.00 0.10 -0.37 11 1 0.00 -0.38 0.44 0.00 -0.10 0.12 0.00 0.11 -0.24 12 1 0.00 -0.03 -0.38 0.00 0.05 0.23 0.00 -0.10 -0.37 13 6 0.00 -0.01 -0.02 0.00 -0.07 0.07 0.00 -0.16 -0.03 14 1 0.00 -0.01 -0.02 0.00 0.13 -0.55 0.00 -0.05 -0.43 15 6 0.00 0.00 0.02 0.00 0.03 0.00 0.00 0.00 -0.14 16 1 0.00 0.00 0.03 0.00 0.15 0.00 0.00 0.00 -0.17 17 6 0.00 0.01 -0.02 0.00 -0.07 -0.07 0.00 0.16 -0.03 18 1 0.00 0.01 -0.02 0.00 0.13 0.55 0.00 0.05 -0.43 31 32 33 B2 B2 A1 Frequencies -- 1327.2495 1342.7747 1431.5263 Red. masses -- 1.2517 1.8438 2.4593 Frc consts -- 1.2992 1.9587 2.9693 IR Inten -- 2.8335 0.9155 81.6546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.02 2 6 0.00 0.00 -0.01 0.00 0.06 0.03 0.00 -0.03 -0.01 3 6 0.00 -0.04 -0.01 0.00 0.02 -0.04 0.00 -0.05 -0.03 4 6 0.00 0.00 0.01 0.00 0.06 -0.03 0.00 0.03 -0.01 5 6 0.00 0.07 0.02 0.00 -0.11 0.11 0.00 0.23 0.03 6 6 0.00 -0.04 0.01 0.00 0.02 0.04 0.00 0.05 -0.03 7 6 0.00 0.07 -0.02 0.00 -0.11 -0.11 0.00 -0.23 0.03 8 1 0.00 0.42 0.00 0.00 0.29 0.00 0.00 0.00 0.02 9 1 0.00 -0.21 -0.27 0.00 -0.27 -0.37 0.00 0.03 0.06 10 1 0.00 -0.15 0.51 0.00 0.08 -0.31 0.00 -0.19 0.62 11 1 0.00 -0.21 0.27 0.00 -0.27 0.37 0.00 -0.03 0.06 12 1 0.00 -0.15 -0.51 0.00 0.08 0.31 0.00 0.19 0.62 13 6 0.00 0.01 -0.04 0.00 0.06 0.00 0.00 -0.04 -0.08 14 1 0.00 0.00 -0.02 0.00 0.01 0.18 0.00 -0.04 -0.07 15 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.06 16 1 0.00 0.07 0.00 0.00 0.39 0.00 0.00 0.00 0.06 17 6 0.00 0.01 0.04 0.00 0.06 0.00 0.00 0.04 -0.08 18 1 0.00 0.00 0.02 0.00 0.01 -0.18 0.00 0.04 -0.07 34 35 36 B2 B2 A1 Frequencies -- 1439.7745 1498.2027 1501.8165 Red. masses -- 1.9782 1.9314 2.5712 Frc consts -- 2.4160 2.5542 3.4168 IR Inten -- 0.2182 6.6103 21.6281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.00 0.04 2 6 0.00 0.00 0.02 0.00 -0.02 -0.12 0.00 -0.06 -0.02 3 6 0.00 0.05 -0.11 0.00 0.04 0.05 0.00 0.03 -0.08 4 6 0.00 0.00 -0.02 0.00 -0.02 0.12 0.00 0.06 -0.02 5 6 0.00 -0.06 -0.04 0.00 -0.02 0.10 0.00 -0.02 -0.05 6 6 0.00 0.05 0.11 0.00 0.04 -0.05 0.00 -0.03 -0.08 7 6 0.00 -0.06 0.04 0.00 -0.02 -0.10 0.00 0.02 -0.05 8 1 0.00 0.29 0.00 0.00 0.71 0.00 0.00 0.00 0.05 9 1 0.00 0.25 0.32 0.00 0.30 0.26 0.00 0.19 0.30 10 1 0.00 -0.03 0.28 0.00 0.06 -0.03 0.00 -0.04 0.30 11 1 0.00 0.25 -0.32 0.00 0.30 -0.26 0.00 -0.19 0.30 12 1 0.00 -0.03 -0.28 0.00 0.06 0.03 0.00 0.04 0.30 13 6 0.00 0.04 0.12 0.00 -0.02 -0.07 0.00 -0.06 0.20 14 1 0.00 0.16 -0.17 0.00 -0.09 0.13 0.00 0.14 -0.42 15 6 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.00 -0.16 16 1 0.00 0.48 0.00 0.00 -0.19 0.00 0.00 0.00 -0.19 17 6 0.00 0.04 -0.12 0.00 -0.02 0.07 0.00 0.06 0.20 18 1 0.00 0.16 0.17 0.00 -0.09 -0.13 0.00 -0.14 -0.42 37 38 39 B2 A1 A1 Frequencies -- 1549.8150 1593.3712 1647.9169 Red. masses -- 6.1440 3.2082 7.5911 Frc consts -- 8.6948 4.7989 12.1458 IR Inten -- 8.3638 5.8799 55.7549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.23 0.00 0.00 0.00 -0.12 0.00 0.00 0.11 2 6 0.00 0.15 0.15 0.00 0.14 0.16 0.00 -0.08 -0.24 3 6 0.00 -0.02 -0.17 0.00 -0.10 0.00 0.00 -0.09 0.37 4 6 0.00 0.15 -0.15 0.00 -0.14 0.16 0.00 0.08 -0.24 5 6 0.00 0.01 0.08 0.00 0.10 -0.12 0.00 0.15 -0.23 6 6 0.00 -0.02 0.17 0.00 0.10 0.00 0.00 0.09 0.37 7 6 0.00 0.01 -0.08 0.00 -0.10 -0.12 0.00 -0.15 -0.23 8 1 0.00 0.16 0.00 0.00 0.00 -0.13 0.00 0.00 0.11 9 1 0.00 -0.09 -0.14 0.00 -0.36 -0.45 0.00 0.18 0.07 10 1 0.00 -0.10 0.15 0.00 -0.08 -0.13 0.00 0.07 -0.37 11 1 0.00 -0.09 0.14 0.00 0.36 -0.45 0.00 -0.18 0.07 12 1 0.00 -0.10 -0.15 0.00 0.08 -0.13 0.00 -0.07 -0.37 13 6 0.00 -0.18 0.10 0.00 -0.02 0.10 0.00 0.02 0.07 14 1 0.00 -0.15 -0.06 0.00 0.08 -0.18 0.00 0.08 -0.07 15 6 0.00 0.40 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 16 1 0.00 -0.57 0.00 0.00 0.00 -0.05 0.00 0.00 0.01 17 6 0.00 -0.18 -0.10 0.00 0.02 0.10 0.00 -0.02 0.07 18 1 0.00 -0.15 0.06 0.00 -0.08 -0.18 0.00 -0.08 -0.07 40 41 42 B2 A1 B2 Frequencies -- 1657.3298 3145.8070 3147.4012 Red. masses -- 4.6525 1.0842 1.0865 Frc consts -- 7.5294 6.3214 6.3411 IR Inten -- 2.9995 0.1953 15.1074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 0.00 0.03 0.00 0.00 0.00 2 6 0.00 -0.16 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.01 3 6 0.00 0.09 -0.18 0.00 -0.05 -0.01 0.00 -0.06 -0.01 4 6 0.00 -0.16 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 5 6 0.00 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.09 0.18 0.00 0.05 -0.01 0.00 -0.06 0.01 7 6 0.00 -0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.46 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 9 1 0.00 -0.03 0.17 0.00 -0.26 0.21 0.00 -0.18 0.15 10 1 0.00 -0.03 0.43 0.00 0.55 0.12 0.00 0.65 0.14 11 1 0.00 -0.03 -0.17 0.00 0.26 0.21 0.00 -0.18 -0.15 12 1 0.00 -0.03 -0.43 0.00 -0.55 0.12 0.00 0.65 -0.14 13 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.08 0.08 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.08 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 43 44 45 A1 B2 A1 Frequencies -- 3155.5780 3175.1804 3183.9814 Red. masses -- 1.0877 1.0907 1.0933 Frc consts -- 6.3812 6.4785 6.5306 IR Inten -- 8.0478 35.9118 27.2857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.04 2 6 0.00 -0.01 0.01 0.00 0.04 -0.04 0.00 -0.04 0.03 3 6 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.02 0.00 4 6 0.00 0.01 0.01 0.00 0.04 0.04 0.00 0.04 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.49 9 1 0.00 0.16 -0.13 0.00 -0.51 0.42 0.00 0.46 -0.37 10 1 0.00 0.38 0.08 0.00 -0.23 -0.05 0.00 0.18 0.04 11 1 0.00 -0.16 -0.13 0.00 -0.51 -0.42 0.00 -0.46 -0.37 12 1 0.00 -0.38 0.08 0.00 -0.23 0.05 0.00 -0.18 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 46 47 48 A1 B2 A1 Frequencies -- 3213.7637 3232.4979 3241.2628 Red. masses -- 1.0881 1.0937 1.1022 Frc consts -- 6.6216 6.7333 6.8227 IR Inten -- 8.2642 14.0386 13.4457 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 0.00 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 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.03 0.01 0.00 0.06 0.02 0.00 -0.05 -0.02 14 1 0.00 -0.35 -0.12 0.00 -0.67 -0.23 0.00 0.57 0.19 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.05 16 1 0.00 0.00 0.85 0.00 0.01 0.00 0.00 0.00 0.52 17 6 0.00 -0.03 0.01 0.00 0.06 -0.02 0.00 0.05 -0.02 18 1 0.00 0.35 -0.12 0.00 -0.67 0.23 0.00 -0.57 0.19 ------------------- - 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 128.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 633.801901442.030842075.83274 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13666 0.06006 0.04172 Rotational constants (GHZ): 2.84748 1.25153 0.86941 Zero-point vibrational energy 384148.8 (Joules/Mol) 91.81376 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.48 248.18 464.08 486.24 593.66 (Kelvin) 620.16 717.74 827.78 879.18 981.82 1051.71 1073.40 1077.73 1131.63 1149.51 1195.78 1268.17 1315.05 1352.67 1392.99 1408.13 1433.08 1450.03 1491.59 1539.81 1567.21 1718.15 1797.01 1797.50 1886.20 1909.61 1931.95 2059.64 2071.51 2155.58 2160.78 2229.84 2292.50 2370.98 2384.52 4526.11 4528.40 4540.17 4568.37 4581.03 4623.88 4650.84 4663.45 Zero-point correction= 0.146315 (Hartree/Particle) Thermal correction to Energy= 0.153413 Thermal correction to Enthalpy= 0.154358 Thermal correction to Gibbs Free Energy= 0.115460 Sum of electronic and zero-point Energies= -385.704524 Sum of electronic and thermal Energies= -385.697425 Sum of electronic and thermal Enthalpies= -385.696481 Sum of electronic and thermal Free Energies= -385.735378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.268 29.646 81.866 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.455 Rotational 0.889 2.981 27.652 Vibrational 94.491 23.684 13.758 Vibration 1 0.624 1.884 2.475 Vibration 2 0.626 1.876 2.408 Vibration 3 0.708 1.630 1.297 Vibration 4 0.718 1.600 1.222 Vibration 5 0.776 1.443 0.917 Vibration 6 0.792 1.403 0.855 Vibration 7 0.854 1.253 0.661 Vibration 8 0.932 1.085 0.494 Vibration 9 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.779782D-53 -53.108027 -122.285751 Total V=0 0.155541D+15 14.191846 32.677932 Vib (Bot) 0.555275D-66 -66.255492 -152.558909 Vib (Bot) 1 0.121213D+01 0.083547 0.192375 Vib (Bot) 2 0.116737D+01 0.067208 0.154752 Vib (Bot) 3 0.581906D+00 -0.235147 -0.541447 Vib (Bot) 4 0.550142D+00 -0.259525 -0.597579 Vib (Bot) 5 0.427944D+00 -0.368613 -0.848762 Vib (Bot) 6 0.403906D+00 -0.393720 -0.906573 Vib (Bot) 7 0.329794D+00 -0.481757 -1.109287 Vib (Bot) 8 0.266094D+00 -0.574966 -1.323907 Vib (Bot) 9 0.241575D+00 -0.616947 -1.420574 Vib (V=0) 0.110759D+02 1.044380 2.404774 Vib (V=0) 1 0.181120D+01 0.257967 0.593990 Vib (V=0) 2 0.176994D+01 0.247959 0.570946 Vib (V=0) 3 0.126721D+01 0.102849 0.236819 Vib (V=0) 4 0.124341D+01 0.094614 0.217856 Vib (V=0) 5 0.115813D+01 0.063758 0.146808 Vib (V=0) 6 0.114276D+01 0.057955 0.133446 Vib (V=0) 7 0.109897D+01 0.040986 0.094373 Vib (V=0) 8 0.106640D+01 0.027919 0.064286 Vib (V=0) 9 0.105530D+01 0.023376 0.053826 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.569625D+08 7.755589 17.857903 Rotational 0.246534D+06 5.391877 12.415255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000002846 2 6 0.000000000 -0.000005769 0.000005553 3 6 0.000000000 -0.000004837 0.000006157 4 6 0.000000000 0.000005769 0.000005553 5 6 0.000000000 -0.000020473 -0.000018713 6 6 0.000000000 0.000004837 0.000006157 7 6 0.000000000 0.000020473 -0.000018713 8 1 0.000000000 0.000000000 -0.000001461 9 1 0.000000000 0.000002950 -0.000002707 10 1 0.000000000 0.000001850 0.000000356 11 1 0.000000000 -0.000002950 -0.000002707 12 1 0.000000000 -0.000001850 0.000000356 13 6 0.000000000 0.000012272 0.000000018 14 1 0.000000000 -0.000000545 0.000001429 15 6 0.000000000 0.000000000 0.000016733 16 1 0.000000000 0.000000000 0.000003389 17 6 0.000000000 -0.000012272 0.000000018 18 1 0.000000000 0.000000545 0.000001429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020473 RMS 0.000006717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00373 0.00408 0.01229 0.01600 0.01635 Eigenvalues --- 0.02338 0.02631 0.03593 0.04099 0.04751 Eigenvalues --- 0.05122 0.05217 0.06230 0.06348 0.06474 Eigenvalues --- 0.06609 0.07044 0.08661 0.09138 0.10246 Eigenvalues --- 0.12174 0.16054 0.16862 0.17029 0.18163 Eigenvalues --- 0.19951 0.23068 0.24674 0.26937 0.28366 Eigenvalues --- 0.28722 0.36208 0.47460 0.48410 0.58624 Eigenvalues --- 0.62215 0.70099 0.80899 0.85581 0.94965 Eigenvalues --- 0.95559 1.04695 1.10069 1.17255 1.17756 Eigenvalues --- 1.18625 1.25472 1.25679 Angle between quadratic step and forces= 47.57 degrees. ClnCor: largest displacement from symmetrization is 1.21D-12 for atom 18. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.05D-29 for atom 16. TrRot= 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 4.73071 0.00000 0.00000 -0.00002 -0.00003 4.73068 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -2.39250 -0.00001 0.00000 -0.00001 -0.00001 -2.39251 Z2 3.61083 0.00001 0.00000 0.00000 0.00000 3.61083 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.01303 0.00000 0.00000 -0.00003 -0.00003 -3.01306 Z3 1.04321 0.00001 0.00000 0.00001 0.00000 1.04322 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 2.39250 0.00001 0.00000 0.00001 0.00001 2.39251 Z4 3.61083 0.00001 0.00000 0.00000 0.00000 3.61083 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -1.41757 -0.00002 0.00000 -0.00004 -0.00004 -1.41761 Z5 -1.04783 -0.00002 0.00000 -0.00002 -0.00002 -1.04785 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 3.01303 0.00000 0.00000 0.00003 0.00003 3.01306 Z6 1.04321 0.00001 0.00000 0.00001 0.00000 1.04322 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 1.41757 0.00002 0.00000 0.00004 0.00004 1.41761 Z7 -1.04783 -0.00002 0.00000 -0.00002 -0.00002 -1.04785 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 6.78773 0.00000 0.00000 -0.00003 -0.00003 6.78770 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -3.98337 0.00000 0.00000 0.00001 0.00001 -3.98336 Z9 4.91096 0.00000 0.00000 0.00001 0.00000 4.91096 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -5.02632 0.00000 0.00000 -0.00003 -0.00003 -5.02635 Z10 0.61179 0.00000 0.00000 0.00002 0.00002 0.61181 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 3.98337 0.00000 0.00000 -0.00001 -0.00001 3.98336 Z11 4.91096 0.00000 0.00000 0.00001 0.00000 4.91096 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 5.02632 0.00000 0.00000 0.00003 0.00003 5.02635 Z12 0.61179 0.00000 0.00000 0.00002 0.00002 0.61181 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 -2.17303 0.00001 0.00000 0.00000 0.00000 -2.17302 Z13 -3.59392 0.00000 0.00000 0.00000 0.00000 -3.59393 X14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y14 -4.11191 0.00000 0.00000 0.00000 0.00000 -4.11191 Z14 -4.24819 0.00000 0.00000 -0.00001 -0.00001 -4.24820 X15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z15 -5.11700 0.00002 0.00000 0.00004 0.00003 -5.11697 X16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z16 -7.16616 0.00000 0.00000 0.00004 0.00004 -7.16611 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 2.17303 -0.00001 0.00000 0.00000 0.00000 2.17302 Z17 -3.59392 0.00000 0.00000 0.00000 0.00000 -3.59393 X18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y18 4.11191 0.00000 0.00000 0.00000 0.00000 4.11191 Z18 -4.24819 0.00000 0.00000 -0.00001 -0.00001 -4.24820 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.915604D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-4\Freq\RB3LYP\6-31G(d,p)\C10H8\SCAN-USER-1\15-Dec-2 014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafi ne scf=conver=9\\Azulene Frequency\\0,1\C,0.,0.,2.50338388\C,0.,-1.266 05688,1.91076789\C,0.,-1.59442889,0.55204489\C,0.,1.26605688,1.9107678 9\C,0.,-0.7501479,-0.55448611\C,0.,1.59442889,0.55204489\C,0.,0.750147 9,-0.55448611\H,0.,0.,3.59191188\H,0.,-2.10790688,2.5987659\H,0.,-2.65 981289,0.3237479\H,0.,2.10790688,2.5987659\H,0.,2.65981289,0.3237479\C ,0.,-1.14991591,-1.90182111\H,0.,-2.17592891,-2.2480471\C,0.,0.,-2.707 80112\H,0.,0.,-3.79216712\C,0.,1.14991591,-1.90182111\H,0.,2.17592891, -2.2480471\\Version=ES64L-G09RevD.01\State=1-A1\HF=-385.8508385\RMSD=3 .933e-10\RMSF=6.717e-06\ZeroPoint=0.1463145\Thermal=0.1534134\Dipole=0 .,0.,0.4149337\DipoleDeriv=-0.0461325,0.,0.,0.,0.25215,0.,0.,0.,0.2032 748,-0.1526057,0.,0.,0.,-0.1162245,-0.2087947,0.,-0.2723141,-0.2347005 ,-0.044634,0.,0.,0.,0.2269669,-0.0229819,0.,0.1986825,0.4580257,-0.152 6057,0.,0.,0.,-0.1162245,0.2087947,0.,0.2723141,-0.2347005,0.0371483,0 .,0.,0.,-0.1827491,0.7384242,0.,0.0622653,-0.0311172,-0.044634,0.,0.,0 .,0.2269669,0.0229819,0.,-0.1986825,0.4580257,0.0371483,0.,0.,0.,-0.18 27491,-0.7384242,0.,-0.0622653,-0.0311172,0.0974802,0.,0.,0.,0.0522988 ,0.,0.,0.,-0.1365726,0.1093009,0.,0.,0.,-0.0588084,0.0908216,0.,0.0792 436,-0.0272469,0.0958091,0.,0.,0.,-0.105172,-0.0169968,0.,-0.04581,0.0 484399,0.1093009,0.,0.,0.,-0.0588084,-0.0908216,0.,-0.0792436,-0.02724 69,0.0958091,0.,0.,0.,-0.105172,0.0169968,0.,0.04581,0.0484399,-0.2146 635,0.,0.,0.,0.0616294,0.0018315,0.,0.0964074,-0.3685494,0.1309818,0., 0.,0.,-0.0778864,-0.0699092,0.,-0.0149894,0.0547105,-0.0927927,0.,0.,0 .,0.1142177,0.,0.,0.,0.2559002,0.1187712,0.,0.,0.,0.085822,0.,0.,0.,-0 .1217267,-0.2146635,0.,0.,0.,0.0616294,-0.0018315,0.,-0.0964074,-0.368 5494,0.1309818,0.,0.,0.,-0.0778864,0.0699092,0.,0.0149894,0.0547105\Po lar=33.4636599,0.,117.4297274,0.,0.,176.5484828\PG=C02V [C2(H1C1C1H1), SGV(C8H6)]\NImag=0\\0.13515547,0.,0.69172322,0.,0.,0.66964389,-0.05742 687,0.,0.,0.12177473,0.,-0.28122393,-0.11532415,0.,0.67832319,0.,-0.02 766871,-0.15898066,0.,0.00343296,0.68059375,0.00301420,0.,0.,-0.056965 14,0.,0.,0.13991152,0.,0.00901564,-0.03070972,0.,-0.13784098,-0.085541 96,0.,0.67296494,0.,-0.09066070,-0.01795719,0.,0.00024664,-0.30524561, 0.,-0.00861631,0.70018317,-0.05742687,0.,0.,0.00524219,0.,0.,-0.002191 46,0.,0.,0.12177473,0.,-0.28122393,0.11532415,0.,-0.06613592,-0.031741 66,0.,-0.00682999,0.04355006,0.,0.67832319,0.,0.02766871,-0.15898066,0 .,0.03174166,0.05955528,0.,0.00736874,-0.04698361,0.,-0.00343296,0.680 59375,-0.00248761,0.,0.,0.00391334,0.,0.,-0.05714312,0.,0.,-0.00466901 ,0.,0.,0.14927138,0.,-0.00649835,0.00086549,0.,0.02570644,0.00533525,0 .,-0.22431978,0.12630865,0.,-0.00114907,-0.00441976,0.,0.59160298,0.,0 .05276160,0.00547381,0.,-0.01551895,-0.08551645,0.,0.12792209,-0.21250 045,0.,-0.02748742,0.03117442,0.,-0.10545898,0.72249054,0.00301420,0., 0.,-0.00219146,0.,0.,-0.00201135,0.,0.,-0.05696514,0.,0.,0.00033025,0. ,0.,0.13991152,0.,0.00901564,0.03070972,0.,-0.00682999,-0.00736874,0., -0.00073077,0.00991788,0.,-0.13784098,0.08554196,0.,-0.01098200,-0.032 66428,0.,0.67296494,0.,0.09066070,-0.01795719,0.,-0.04355006,-0.046983 61,0.,-0.00991788,0.05306127,0.,-0.00024664,-0.30524561,0.,-0.00411294 ,-0.02894203,0.,0.00861631,0.70018317,-0.00248761,0.,0.,-0.00466901,0. ,0.,0.00033025,0.,0.,0.00391334,0.,0.,-0.07260989,0.,0.,-0.05714312,0. ,0.,0.14927138,0.,-0.00649835,-0.00086549,0.,-0.00114907,0.00441976,0. ,-0.01098200,0.00411294,0.,0.02570644,-0.00533525,0.,-0.19056270,-0.01 106574,0.,-0.22431978,-0.12630865,0.,0.59160298,0.,-0.05276160,0.00547 381,0.,0.02748742,0.03117442,0.,0.03266428,-0.02894203,0.,0.01551895,- 0.08551645,0.,0.01106574,-0.05718223,0.,-0.12792209,-0.21250045,0.,0.1 0545898,0.72249054,-0.03933375,0.,0.,0.00481087,0.,0.,0.00710917,0.,0. ,0.00481087,0.,0.,0.00024221,0.,0.,0.00710917,0.,0.,0.00024221,0.,0.,0 .02593385,0.,-0.05824284,0.,0.,0.00070641,-0.03078956,0.,-0.00423365,- 0.00198193,0.,0.00070641,0.03078956,0.,-0.00041918,0.00111569,0.,-0.00 423365,0.00198193,0.,-0.00041918,-0.00111569,0.,0.06585177,0.,0.,-0.33 152669,0.,0.00175244,-0.01283654,0.,-0.00291241,0.00149238,0.,-0.00175 244,-0.01283654,0.,0.00012789,0.00029285,0.,0.00291241,0.00149238,0.,- 0.00012789,0.00029285,0.,0.,0.35262234,0.00236045,0.,0.,-0.03495795,0. ,0.,0.00241390,0.,0.,0.00680642,0.,0.,0.00723099,0.,0.,-0.00011629,0., 0.,0.00025016,0.,0.,-0.00427413,0.,0.,0.02508353,0.,-0.02271904,0.0198 8247,0.,-0.22301902,0.13581462,0.,0.00704782,-0.00756030,0.,-0.0024156 9,-0.00397577,0.,0.00020482,-0.00208335,0.,0.00012478,-0.00087176,0.,0 .00031470,0.00018077,0.,0.00068006,-0.00014915,0.,0.23918295,0.,-0.013 37621,0.00949300,0.,0.13564280,-0.16807836,0.,0.02589409,-0.02018567,0 .,-0.00248221,0.00012859,0.,-0.00387520,-0.00411838,0.,-0.00032780,-0. 00103726,0.,-0.00029837,0.00075478,0.,-0.00055345,0.00129089,0.,-0.141 81263,0.18181242,0.00662339,0.,0.,0.00553674,0.,0.,-0.04273944,0.,0.,0 .00020302,0.,0.,0.00691217,0.,0.,0.00025973,0.,0.,0.00807281,0.,0.,-0. 00056787,0.,0.,-0.00393549,0.,0.,0.02648397,0.,0.00172480,-0.00158389, 0.,-0.00593209,0.00086255,0.,-0.31651076,-0.05625691,0.,0.00038287,0.0 0028114,0.,-0.02065888,-0.00432439,0.,-0.00004424,0.00014880,0.,0.0014 0912,0.00311284,0.,-0.00044157,-0.00016640,0.,0.00134245,-0.00000752,0 .,0.33809463,0.,0.00005416,-0.00487790,0.,-0.03244076,-0.00573630,0.,- 0.05398484,-0.07008928,0.,0.00060411,-0.00049835,0.,0.02668671,0.00770 112,0.,0.00019317,0.00010671,0.,0.00083230,-0.00379844,0.,-0.00122799, -0.00076194,0.,-0.00031498,0.00064094,0.,0.05834962,0.07639495,0.00236 045,0.,0.,0.00680642,0.,0.,-0.00011629,0.,0.,-0.03495795,0.,0.,0.00025 016,0.,0.,0.00241390,0.,0.,0.00723099,0.,0.,-0.00427413,0.,0.,0.000311 77,0.,0.,-0.00061989,0.,0.,0.02508353,0.,-0.02271904,-0.01988247,0.,-0 .00241569,0.00397577,0.,0.00012478,0.00087176,0.,-0.22301902,-0.135814 62,0.,0.00031470,-0.00018077,0.,0.00704782,0.00756030,0.,0.00020482,0. 00208335,0.,0.00068006,0.00014915,0.,-0.00129292,-0.00053353,0.,-0.000 04238,-0.00015265,0.,0.23918295,0.,0.01337621,0.00949300,0.,0.00248221 ,0.00012859,0.,0.00032780,-0.00103726,0.,-0.13564280,-0.16807836,0.,0. 00029837,0.00075478,0.,-0.02589409,-0.02018567,0.,0.00387520,-0.004118 38,0.,0.00055345,0.00129089,0.,0.00053353,0.00010508,0.,-0.00006029,0. 00011952,0.,0.14181263,0.18181242,0.00662339,0.,0.,0.00020302,0.,0.,0. 00025973,0.,0.,0.00553674,0.,0.,0.00807281,0.,0.,-0.04273944,0.,0.,0.0 0691217,0.,0.,-0.00056787,0.,0.,-0.00061989,0.,0.,-0.00055648,0.,0.,-0 .00393549,0.,0.,0.02648397,0.,0.00172480,0.00158389,0.,0.00038287,-0.0 0028114,0.,-0.00004424,-0.00014880,0.,-0.00593209,-0.00086255,0.,0.001 40912,-0.00311284,0.,-0.31651076,0.05625691,0.,-0.02065888,0.00432439, 0.,-0.00044157,0.00016640,0.,-0.00004238,0.00006029,0.,-0.00014527,0.0 0008213,0.,0.00134245,0.00000752,0.,0.33809463,0.,-0.00005416,-0.00487 790,0.,-0.00060411,-0.00049835,0.,-0.00019317,0.00010671,0.,0.03244076 ,-0.00573630,0.,-0.00083230,-0.00379844,0.,0.05398484,-0.07008928,0.,- 0.02668671,0.00770112,0.,0.00122799,-0.00076194,0.,0.00015265,0.000119 52,0.,-0.00008213,0.00014440,0.,0.00031498,0.00064094,0.,-0.05834962,0 .07639495,-0.00024928,0.,0.,0.00788113,0.,0.,0.00466534,0.,0.,0.001270 52,0.,0.,-0.06723351,0.,0.,-0.00074770,0.,0.,0.01170306,0.,0.,-0.00074 366,0.,0.,-0.00001427,0.,0.,-0.00496778,0.,0.,0.00016071,0.,0.,-0.0011 9357,0.,0.,0.11470187,0.,0.01006640,0.00203575,0.,-0.00840421,-0.00744 804,0.,0.00709426,0.03824690,0.,-0.00707302,0.00685120,0.,-0.12182282, -0.09370080,0.,-0.00700120,-0.00522072,0.,-0.03414092,-0.01409968,0.,0 .00035627,-0.00006112,0.,0.00001375,0.00112338,0.,0.00175961,0.0012395 5,0.,0.00002441,0.00003433,0.,-0.00123408,-0.00138962,0.,0.79431710,0. ,-0.05215808,-0.00200917,0.,0.03658989,0.05003352,0.,0.01261500,-0.100 43551,0.,0.03146486,-0.03724938,0.,-0.08421517,-0.25251229,0.,0.009220 98,0.04920411,0.,-0.03268604,-0.06364310,0.,-0.00097293,-0.00002870,0. ,0.00055628,0.00038260,0.,-0.00151741,0.00041115,0.,0.00038151,-0.0005 6834,0.,0.00034994,0.00073141,0.,0.06930455,0.58044741,0.00048905,0.,0 .,-0.00021414,0.,0.,-0.00308620,0.,0.,-0.00003960,0.,0.,0.00059248,0., 0.,0.00199971,0.,0.,0.00360318,0.,0.,0.00003802,0.,0.,0.00000902,0.,0. ,0.00026269,0.,0.,-0.00017666,0.,0.,-0.00069392,0.,0.,-0.02627037,0.,0 .,0.02081318,0.,0.00032150,-0.00009024,0.,-0.00015353,-0.00037592,0.,0 .00039939,0.00073735,0.,-0.00007901,0.00033548,0.,-0.00198828,0.002000 05,0.,-0.00044674,-0.00022202,0.,0.00024818,0.00007235,0.,0.00003051,- 0.00001659,0.,0.00000609,-0.00005963,0.,0.00027185,-0.00058797,0.,-0.0 0001067,-0.00003728,0.,0.00001537,-0.00013510,0.,-0.31886519,-0.087606 57,0.,0.33509948,0.,-0.00034472,0.00007098,0.,0.00055745,0.00037671,0. ,-0.00114959,0.00164693,0.,0.00038199,-0.00009367,0.,-0.02705272,-0.00 101855,0.,-0.00143964,0.00121610,0.,-0.00034250,-0.00614425,0.,0.00003 143,0.00001008,0.,0.00002869,-0.00006246,0.,0.00104104,-0.00022369,0., 0.00000477,-0.00004034,0.,-0.00037986,-0.00039223,0.,-0.08765555,-0.08 955956,0.,0.09616132,0.08339779,-0.00075763,0.,0.,0.00041304,0.,0.,0.0 0480467,0.,0.,0.00041304,0.,0.,0.00536826,0.,0.,0.00480467,0.,0.,0.005 36826,0.,0.,-0.00007227,0.,0.,-0.00048594,0.,0.,0.00045551,0.,0.,-0.00 048594,0.,0.,0.00045551,0.,0.,-0.05754118,0.,0.,0.00001060,0.,0.,0.132 83593,0.,-0.05402365,0.,0.,0.03497499,0.04372376,0.,0.01106217,-0.0644 9720,0.,0.03497499,-0.04372376,0.,-0.00197495,0.09424636,0.,0.01106216 ,0.06449720,0.,-0.00197495,-0.09424636,0.,-0.00098651,0.,0.,0.00053310 ,0.00046775,0.,-0.00000895,-0.00082068,0.,0.00053310,-0.00046775,0.,-0 .00000895,0.00082068,0.,-0.25283279,0.05582011,0.,-0.01233867,0.017063 78,0.,0.55859221,0.,0.,-0.00066131,0.,-0.00092883,-0.00046345,0.,-0.00 543551,-0.00321855,0.,0.00092883,-0.00046345,0.,0.02407694,-0.05140320 ,0.,0.00543551,-0.00321855,0.,-0.02407694,-0.05140320,0.,0.,0.00001969 ,0.,0.00001478,-0.00055411,0.,0.00012503,0.00012713,0.,-0.00001478,-0. 00055411,0.,-0.00012503,0.00012713,0.,0.12139691,-0.18797970,0.,-0.012 28796,0.01185858,0.,0.,0.80951568,0.00028927,0.,0.,-0.00138782,0.,0.,0 .00049220,0.,0.,-0.00138782,0.,0.,0.00665287,0.,0.,0.00049220,0.,0.,0. 00665287,0.,0.,0.00024294,0.,0.,-0.00004633,0.,0.,0.00046440,0.,0.,-0. 00004633,0.,0.,0.00046440,0.,0.,0.00291906,0.,0.,-0.00263767,0.,0.,-0. 03805596,0.,0.,0.02461032,0.,-0.00083076,0.,0.,0.00016257,0.00083773,0 .,0.00123113,0.00028722,0.,0.00016257,-0.00083773,0.,-0.00496930,0.003 52441,0.,0.00123113,-0.00028722,0.,-0.00496930,-0.00352441,0.,0.000019 86,0.,0.,0.00002479,0.00013529,0.,0.00001752,-0.00003660,0.,0.00002479 ,-0.00013529,0.,0.00001752,0.00003660,0.,0.00854834,0.02337919,0.,0.00 058547,-0.00107381,0.,-0.06241185,0.,0.,0.05202169,0.,0.,0.00011838,0. ,0.00028024,-0.00017988,0.,-0.00054925,-0.00031553,0.,-0.00028024,-0.0 0017988,0.,0.00217349,-0.00110814,0.,0.00054925,-0.00031553,0.,-0.0021 7349,-0.00110814,0.,0.,-0.00003337,0.,-0.00000956,-0.00008291,0.,0.000 04800,0.00000081,0.,0.00000956,-0.00008291,0.,-0.00004800,0.00000081,0 .,-0.00528964,-0.00841559,0.,0.00038715,0.00036468,0.,0.,-0.34560749,0 .,0.,0.36499558,-0.00024928,0.,0.,0.00127052,0.,0.,-0.00074770,0.,0.,0 .00788113,0.,0.,0.01170306,0.,0.,0.00466534,0.,0.,-0.06723351,0.,0.,-0 .00074366,0.,0.,0.00016071,0.,0.,-0.00119357,0.,0.,-0.00001427,0.,0.,- 0.00496778,0.,0.,0.01164565,0.,0.,0.00401398,0.,0.,-0.05754117,0.,0.,0 .00291906,0.,0.,0.11470187,0.,0.01006640,-0.00203575,0.,-0.00707302,-0 .00685120,0.,-0.00700120,0.00522072,0.,-0.00840421,0.00744804,0.,-0.03 414092,0.01409968,0.,0.00709426,-0.03824690,0.,-0.12182282,0.09370080, 0.,0.00035627,0.00006112,0.,0.00002441,-0.00003433,0.,-0.00123408,0.00 138962,0.,0.00001375,-0.00112338,0.,0.00175961,-0.00123955,0.,-0.06823 235,0.02198384,0.,-0.00257355,0.00338356,0.,-0.25283279,-0.12139691,0. ,0.00854834,0.00528964,0.,0.79431710,0.,0.05215808,-0.00200917,0.,-0.0 3146486,-0.03724938,0.,-0.00922098,0.04920411,0.,-0.03658989,0.0500335 2,0.,0.03268604,-0.06364310,0.,-0.01261500,-0.10043551,0.,0.08421517,- 0.25251229,0.,0.00097293,-0.00002870,0.,-0.00038151,-0.00056834,0.,-0. 00034994,0.00073141,0.,-0.00055628,0.00038260,0.,0.00151741,0.00041115 ,0.,-0.02198384,0.06350446,0.,0.00250996,-0.00231333,0.,-0.05582011,-0 .18797970,0.,-0.02337919,-0.00841559,0.,-0.06930455,0.58044741,0.00048 905,0.,0.,-0.00003960,0.,0.,0.00199971,0.,0.,-0.00021414,0.,0.,0.00360 318,0.,0.,-0.00308620,0.,0.,0.00059248,0.,0.,0.00003802,0.,0.,-0.00017 666,0.,0.,-0.00069392,0.,0.,0.00000902,0.,0.,0.00026269,0.,0.,0.004013 98,0.,0.,0.00128665,0.,0.,0.00001060,0.,0.,-0.00263767,0.,0.,-0.026270 37,0.,0.,0.02081318,0.,0.00032150,0.00009024,0.,-0.00007901,-0.0003354 8,0.,-0.00044674,0.00022202,0.,-0.00015353,0.00037592,0.,0.00024818,-0 .00007235,0.,0.00039939,-0.00073735,0.,-0.00198828,-0.00200005,0.,0.00 003051,0.00001659,0.,-0.00001067,0.00003728,0.,0.00001537,0.00013510,0 .,0.00000609,0.00005963,0.,0.00027185,0.00058797,0.,-0.00257355,-0.002 50996,0.,-0.00052220,0.00078436,0.,-0.01233867,0.01228796,0.,0.0005854 7,-0.00038715,0.,-0.31886519,0.08760657,0.,0.33509948,0.,0.00034472,0. 00007098,0.,-0.00038199,-0.00009367,0.,0.00143964,0.00121610,0.,-0.000 55745,0.00037671,0.,0.00034250,-0.00614425,0.,0.00114959,0.00164693,0. ,0.02705272,-0.00101855,0.,-0.00003143,0.00001008,0.,-0.00000477,-0.00 004034,0.,0.00037986,-0.00039223,0.,-0.00002869,-0.00006246,0.,-0.0010 4104,-0.00022369,0.,-0.00338356,-0.00231333,0.,-0.00078436,0.00090623, 0.,-0.01706378,0.01185858,0.,0.00107381,0.00036468,0.,0.08765555,-0.08 955956,0.,-0.09616132,0.08339779\\0.,0.,0.00000285,0.,0.00000577,-0.00 000555,0.,0.00000484,-0.00000616,0.,-0.00000577,-0.00000555,0.,0.00002 047,0.00001871,0.,-0.00000484,-0.00000616,0.,-0.00002047,0.00001871,0. ,0.,0.00000146,0.,-0.00000295,0.00000271,0.,-0.00000185,-0.00000036,0. ,0.00000295,0.00000271,0.,0.00000185,-0.00000036,0.,-0.00001227,-0.000 00002,0.,0.00000054,-0.00000143,0.,0.,-0.00001673,0.,0.,-0.00000339,0. ,0.00001227,-0.00000002,0.,-0.00000054,-0.00000143\\\@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 11 minutes 38.8 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 15 12:58:39 2014.