Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2656. 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: EM64W-G09RevD.01 13-Apr-2013 01-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\Endo\TS_B3LYP_IRC_ ENDO_REACTANTS_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 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=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=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; -------------------------------- TS_B3LYP_IRC_ENDO_Reactants_Freq -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.84587 1.19513 -0.82888 C 1.16662 0.16705 -1.31081 C 1.4292 -1.20186 -0.82434 C 2.11889 -1.40286 0.28687 C -1.57384 -0.70759 1.33757 C -1.86631 -1.07028 -0.08436 O -2.01021 0.13254 -0.76756 C -1.81833 1.20339 0.10044 C -1.54595 0.60346 1.44406 C 2.94509 0.98207 0.1972 C 2.63112 -0.22827 1.10281 H 1.67377 2.19036 -1.19176 H 0.41477 0.30004 -2.06307 H 1.03056 -2.02295 -1.38783 H 2.29765 -2.39461 0.65667 H -1.41746 -1.44615 2.08811 O -1.97473 -2.1313 -0.6043 O -1.88649 2.33781 -0.23919 H -1.36389 1.20329 2.30469 H 3.07693 1.87061 0.80273 H 3.88028 0.80435 -0.3302 H 1.86804 0.05298 1.82721 H 3.51665 -0.51171 1.65854 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 1.845871 1.195133 -0.828884 2 6 0 1.166615 0.167051 -1.310812 3 6 0 1.429202 -1.201860 -0.824340 4 6 0 2.118890 -1.402863 0.286865 5 6 0 -1.573844 -0.707589 1.337567 6 6 0 -1.866305 -1.070279 -0.084355 7 8 0 -2.010207 0.132536 -0.767557 8 6 0 -1.818326 1.203393 0.100436 9 6 0 -1.545948 0.603459 1.444058 10 6 0 2.945085 0.982074 0.197197 11 6 0 2.631121 -0.228274 1.102806 12 1 0 1.673771 2.190356 -1.191761 13 1 0 0.414770 0.300035 -2.063071 14 1 0 1.030557 -2.022953 -1.387826 15 1 0 2.297650 -2.394612 0.656674 16 1 0 -1.417463 -1.446153 2.088111 17 8 0 -1.974733 -2.131300 -0.604295 18 8 0 -1.886493 2.337807 -0.239190 19 1 0 -1.363890 1.203286 2.304691 20 1 0 3.076932 1.870605 0.802733 21 1 0 3.880282 0.804351 -0.330199 22 1 0 1.868036 0.052976 1.827211 23 1 0 3.516654 -0.511706 1.658541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323101 0.000000 3 C 2.432942 1.476321 0.000000 4 C 2.840602 2.433933 1.323196 0.000000 5 C 4.473065 3.910118 3.733153 3.901752 0.000000 6 C 4.412104 3.497683 3.380127 4.016241 1.496309 7 O 4.000276 3.223122 3.689630 4.529757 2.308196 8 C 3.780217 3.460563 4.145708 4.725357 2.289567 9 C 4.125625 3.890727 4.154073 4.335373 1.315662 10 C 1.518719 2.470083 2.847983 2.525582 4.957431 11 C 2.524704 2.850721 2.471107 1.519144 4.238701 12 H 1.073204 2.089293 3.420810 3.910970 5.034142 13 H 2.091045 1.071844 2.195271 3.365425 4.066231 14 H 3.366486 2.195577 1.072673 2.091308 3.992600 15 H 3.911171 3.422332 2.090517 1.073443 4.277631 16 H 5.112201 4.564270 4.079896 3.968898 1.064541 17 O 5.070760 3.955964 3.535400 4.252357 2.441002 18 O 3.947655 3.896412 4.885230 5.505673 3.443595 19 H 4.485747 4.533112 4.834969 4.795142 2.151942 20 H 2.152661 3.319410 3.847392 3.449573 5.344422 21 H 2.130780 2.954952 3.205753 2.890513 5.900415 22 H 2.891341 3.217482 2.966127 2.134259 3.558757 23 H 3.448492 3.847136 3.316394 2.151604 5.104367 6 7 8 9 10 6 C 0.000000 7 O 1.390768 0.000000 8 C 2.281674 1.391749 0.000000 9 C 2.289121 2.308364 1.496473 0.000000 10 C 5.238406 5.119315 4.769531 4.676258 0.000000 11 C 4.727067 5.017008 4.780376 4.272720 1.543905 12 H 4.938646 4.241022 3.852092 4.453355 2.237273 13 H 3.316079 2.754437 3.237829 4.029446 3.460706 14 H 3.316389 3.778507 4.554159 4.642842 3.899731 15 H 4.431874 5.193510 5.495116 4.937778 3.468761 16 H 2.249966 3.316390 3.336411 2.152260 5.338883 17 O 1.186533 2.269993 3.411933 3.443619 5.877082 18 O 3.411661 2.271056 1.186123 2.440749 5.037121 19 H 3.336024 3.317068 2.250612 1.064719 4.801847 20 H 5.819907 5.600507 4.990185 4.836112 1.083303 21 H 6.049623 5.944786 5.728771 5.712470 1.088267 22 H 4.342936 4.666896 4.230186 3.479242 2.163378 23 H 5.685590 6.070189 5.816465 5.188404 2.166471 11 12 13 14 15 11 C 0.000000 12 H 3.468620 0.000000 13 H 3.900526 2.432607 0.000000 14 H 3.462070 4.266631 2.496282 0.000000 15 H 2.236796 4.982757 4.266541 2.433852 0.000000 16 H 4.341093 5.791156 4.861950 4.290412 4.092756 17 O 5.267788 5.686247 3.707984 3.107640 4.462357 18 O 5.366056 3.688443 3.574195 5.370733 6.380080 19 H 4.410669 4.735701 4.801754 5.456801 5.391447 20 H 2.166584 2.459493 4.215048 4.913857 4.338282 21 H 2.163382 2.744447 3.907295 4.151284 3.702973 22 H 1.089111 3.704096 4.160206 3.917565 2.746891 23 H 1.083210 4.338384 4.912332 4.212469 2.456633 16 17 18 19 20 16 H 0.000000 17 O 2.833554 0.000000 18 O 4.467065 4.484864 0.000000 19 H 2.658816 4.467079 2.834005 0.000000 20 H 5.731725 6.596536 5.093080 4.735197 0.000000 21 H 6.243324 6.555484 5.967869 5.882443 1.750944 22 H 3.620768 5.044815 4.856640 3.463603 2.411381 23 H 5.040162 6.156204 6.396492 5.213292 2.569274 21 22 23 21 H 0.000000 22 H 3.044358 0.000000 23 H 2.412326 1.750787 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845871 1.195133 -0.828884 2 6 0 1.166615 0.167051 -1.310812 3 6 0 1.429202 -1.201860 -0.824340 4 6 0 2.118890 -1.402863 0.286865 5 6 0 -1.573844 -0.707589 1.337567 6 6 0 -1.866305 -1.070279 -0.084355 7 8 0 -2.010207 0.132536 -0.767557 8 6 0 -1.818326 1.203393 0.100436 9 6 0 -1.545948 0.603459 1.444058 10 6 0 2.945085 0.982074 0.197197 11 6 0 2.631121 -0.228274 1.102806 12 1 0 1.673771 2.190356 -1.191761 13 1 0 0.414770 0.300035 -2.063071 14 1 0 1.030557 -2.022953 -1.387826 15 1 0 2.297650 -2.394612 0.656674 16 1 0 -1.417463 -1.446153 2.088111 17 8 0 -1.974733 -2.131300 -0.604295 18 8 0 -1.886493 2.337807 -0.239190 19 1 0 -1.363890 1.203286 2.304691 20 1 0 3.076932 1.870605 0.802733 21 1 0 3.880282 0.804351 -0.330199 22 1 0 1.868036 0.052976 1.827211 23 1 0 3.516654 -0.511706 1.658541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1594976 0.6017029 0.5080890 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 761.3592832704 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707541575 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D+02 8.30D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.95D+01 1.46D+00. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.30D-01 1.50D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.09D-03 1.82D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-05 6.84D-04. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-08 1.77D-05. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.10D-12 4.17D-07. 2 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 5.25D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 99.66 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21858 -19.17492 -19.17483 -10.34754 -10.34750 Alpha occ. eigenvalues -- -10.24471 -10.24368 -10.18938 -10.18719 -10.18476 Alpha occ. eigenvalues -- -10.18277 -10.18060 -10.17841 -1.14788 -1.09076 Alpha occ. eigenvalues -- -1.05087 -0.85172 -0.83921 -0.74420 -0.74224 Alpha occ. eigenvalues -- -0.70379 -0.63733 -0.62216 -0.60116 -0.58872 Alpha occ. eigenvalues -- -0.51929 -0.51116 -0.50124 -0.49259 -0.48349 Alpha occ. eigenvalues -- -0.46887 -0.44784 -0.44648 -0.42548 -0.41994 Alpha occ. eigenvalues -- -0.41810 -0.41119 -0.39030 -0.37488 -0.34242 Alpha occ. eigenvalues -- -0.33249 -0.32762 -0.32305 -0.31631 -0.30722 Alpha occ. eigenvalues -- -0.29391 -0.21713 Alpha virt. eigenvalues -- -0.10526 -0.02007 0.03396 0.06103 0.08287 Alpha virt. eigenvalues -- 0.09487 0.10320 0.13279 0.13708 0.14047 Alpha virt. eigenvalues -- 0.14780 0.15269 0.16881 0.17660 0.19612 Alpha virt. eigenvalues -- 0.19942 0.20696 0.22001 0.22789 0.24381 Alpha virt. eigenvalues -- 0.26596 0.28560 0.30325 0.34679 0.39756 Alpha virt. eigenvalues -- 0.40026 0.40425 0.41810 0.47370 0.47744 Alpha virt. eigenvalues -- 0.48601 0.49105 0.51031 0.52963 0.54585 Alpha virt. eigenvalues -- 0.56254 0.58049 0.59074 0.59346 0.60304 Alpha virt. eigenvalues -- 0.62356 0.63180 0.63570 0.64210 0.65234 Alpha virt. eigenvalues -- 0.66174 0.67837 0.69394 0.71679 0.74789 Alpha virt. eigenvalues -- 0.75282 0.76730 0.77455 0.79895 0.81854 Alpha virt. eigenvalues -- 0.83260 0.83458 0.85454 0.85805 0.86609 Alpha virt. eigenvalues -- 0.87537 0.88400 0.90914 0.91582 0.92908 Alpha virt. eigenvalues -- 0.93106 0.94828 0.96319 0.96762 0.99093 Alpha virt. eigenvalues -- 1.01554 1.02165 1.03408 1.04550 1.07135 Alpha virt. eigenvalues -- 1.08154 1.09491 1.11169 1.13659 1.15505 Alpha virt. eigenvalues -- 1.24293 1.25985 1.30160 1.32897 1.34599 Alpha virt. eigenvalues -- 1.36184 1.37578 1.39706 1.41817 1.43610 Alpha virt. eigenvalues -- 1.48462 1.49690 1.50889 1.51644 1.54239 Alpha virt. eigenvalues -- 1.57298 1.61605 1.61853 1.70236 1.70755 Alpha virt. eigenvalues -- 1.71910 1.73545 1.75517 1.77788 1.78239 Alpha virt. eigenvalues -- 1.79685 1.82554 1.83666 1.85649 1.87454 Alpha virt. eigenvalues -- 1.91430 1.93089 1.94021 1.94489 1.96546 Alpha virt. eigenvalues -- 1.99461 2.01244 2.04753 2.05316 2.07049 Alpha virt. eigenvalues -- 2.09060 2.13586 2.18842 2.20526 2.22437 Alpha virt. eigenvalues -- 2.23783 2.25546 2.27975 2.30062 2.32265 Alpha virt. eigenvalues -- 2.33974 2.39725 2.40076 2.51080 2.51619 Alpha virt. eigenvalues -- 2.52486 2.53295 2.56836 2.61205 2.61533 Alpha virt. eigenvalues -- 2.63987 2.66941 2.68825 2.70602 2.71155 Alpha virt. eigenvalues -- 2.76090 2.76911 2.83604 2.94438 2.94958 Alpha virt. eigenvalues -- 2.98143 3.03816 3.13897 3.19102 3.21735 Alpha virt. eigenvalues -- 3.96720 3.99207 4.10961 4.14746 4.18567 Alpha virt. eigenvalues -- 4.21742 4.33129 4.35085 4.37830 4.41463 Alpha virt. eigenvalues -- 4.48645 4.61704 4.83187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936647 0.667537 -0.032651 -0.041599 -0.000442 0.000135 2 C 0.667537 4.847155 0.430341 -0.033563 -0.001664 0.000621 3 C -0.032651 0.430341 4.836307 0.667431 0.002567 0.003458 4 C -0.041599 -0.033563 0.667431 4.942104 0.002187 0.000157 5 C -0.000442 -0.001664 0.002567 0.002187 5.203609 0.338302 6 C 0.000135 0.000621 0.003458 0.000157 0.338302 4.286409 7 O -0.000692 -0.000296 -0.000914 0.000023 -0.100142 0.223964 8 C 0.002670 0.003119 0.000236 -0.000017 -0.026250 -0.036926 9 C 0.001016 0.001226 -0.001145 -0.000854 0.473528 -0.025056 10 C 0.369783 -0.037285 -0.027608 -0.028385 -0.000024 -0.000004 11 C -0.027455 -0.028441 -0.035390 0.369573 -0.000448 -0.000020 12 H 0.364577 -0.035887 0.005338 0.000314 -0.000008 0.000008 13 H -0.050221 0.364578 -0.047633 0.006091 0.000020 0.000162 14 H 0.006053 -0.047163 0.365986 -0.051595 0.000047 0.000517 15 H 0.000297 0.005373 -0.036766 0.363591 -0.000033 0.000017 16 H -0.000004 -0.000014 0.000141 0.000262 0.359856 -0.028337 17 O 0.000010 -0.000403 -0.001006 -0.000261 -0.069734 0.607649 18 O -0.000363 -0.001034 0.000035 0.000002 0.004334 -0.000164 19 H 0.000053 0.000041 -0.000011 -0.000029 -0.033143 0.004584 20 H -0.030191 0.003358 0.000835 0.003926 0.000000 0.000000 21 H -0.038999 -0.007335 0.003709 0.001388 -0.000001 0.000000 22 H 0.001701 0.003929 -0.007685 -0.041512 0.000384 0.000042 23 H 0.003826 0.000866 0.003308 -0.029499 0.000011 0.000000 7 8 9 10 11 12 1 C -0.000692 0.002670 0.001016 0.369783 -0.027455 0.364577 2 C -0.000296 0.003119 0.001226 -0.037285 -0.028441 -0.035887 3 C -0.000914 0.000236 -0.001145 -0.027608 -0.035390 0.005338 4 C 0.000023 -0.000017 -0.000854 -0.028385 0.369573 0.000314 5 C -0.100142 -0.026250 0.473528 -0.000024 -0.000448 -0.000008 6 C 0.223964 -0.036926 -0.025056 -0.000004 -0.000020 0.000008 7 O 8.348863 0.220044 -0.100738 0.000005 -0.000004 -0.000021 8 C 0.220044 4.286430 0.340068 -0.000049 0.000007 0.000108 9 C -0.100738 0.340068 5.209701 -0.000069 -0.000282 -0.000008 10 C 0.000005 -0.000049 -0.000069 5.030584 0.376022 -0.051792 11 C -0.000004 0.000007 -0.000282 0.376022 5.037070 0.003733 12 H -0.000021 0.000108 -0.000008 -0.051792 0.003733 0.585746 13 H 0.003038 0.000339 0.000140 0.006649 -0.000123 -0.008131 14 H -0.000150 0.000024 -0.000036 -0.000093 0.006656 -0.000176 15 H 0.000000 -0.000001 -0.000002 0.003736 -0.052982 0.000015 16 H 0.002653 0.004505 -0.033159 0.000000 -0.000010 0.000000 17 O -0.062645 0.000064 0.004262 0.000000 0.000000 0.000000 18 O -0.061656 0.612810 -0.069513 0.000004 0.000001 0.000206 19 H 0.002645 -0.028524 0.359517 -0.000006 -0.000002 0.000002 20 H 0.000000 -0.000004 0.000000 0.366861 -0.033685 -0.004218 21 H 0.000000 0.000002 0.000002 0.362798 -0.037001 0.002629 22 H -0.000009 -0.000003 0.002354 -0.038431 0.356943 0.000065 23 H 0.000000 0.000000 0.000003 -0.032915 0.366725 -0.000147 13 14 15 16 17 18 1 C -0.050221 0.006053 0.000297 -0.000004 0.000010 -0.000363 2 C 0.364578 -0.047163 0.005373 -0.000014 -0.000403 -0.001034 3 C -0.047633 0.365986 -0.036766 0.000141 -0.001006 0.000035 4 C 0.006091 -0.051595 0.363591 0.000262 -0.000261 0.000002 5 C 0.000020 0.000047 -0.000033 0.359856 -0.069734 0.004334 6 C 0.000162 0.000517 0.000017 -0.028337 0.607649 -0.000164 7 O 0.003038 -0.000150 0.000000 0.002653 -0.062645 -0.061656 8 C 0.000339 0.000024 -0.000001 0.004505 0.000064 0.612810 9 C 0.000140 -0.000036 -0.000002 -0.033159 0.004262 -0.069513 10 C 0.006649 -0.000093 0.003736 0.000000 0.000000 0.000004 11 C -0.000123 0.006656 -0.052982 -0.000010 0.000000 0.000001 12 H -0.008131 -0.000176 0.000015 0.000000 0.000000 0.000206 13 H 0.582970 -0.004876 -0.000176 -0.000005 0.000068 0.000095 14 H -0.004876 0.590773 -0.008399 0.000006 0.001504 0.000000 15 H -0.000176 -0.008399 0.597893 0.000017 -0.000002 0.000000 16 H -0.000005 0.000006 0.000017 0.513162 -0.000124 -0.000040 17 O 0.000068 0.001504 -0.000002 -0.000124 7.940647 -0.000026 18 O 0.000095 0.000000 0.000000 -0.000040 -0.000026 7.929454 19 H -0.000005 0.000000 0.000000 -0.002389 -0.000041 -0.000085 20 H -0.000144 0.000010 -0.000148 0.000000 0.000000 0.000001 21 H -0.000200 0.000008 0.000089 0.000000 0.000000 0.000000 22 H -0.000007 -0.000176 0.002847 -0.000003 0.000002 -0.000009 23 H 0.000008 -0.000157 -0.004321 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000053 -0.030191 -0.038999 0.001701 0.003826 2 C 0.000041 0.003358 -0.007335 0.003929 0.000866 3 C -0.000011 0.000835 0.003709 -0.007685 0.003308 4 C -0.000029 0.003926 0.001388 -0.041512 -0.029499 5 C -0.033143 0.000000 -0.000001 0.000384 0.000011 6 C 0.004584 0.000000 0.000000 0.000042 0.000000 7 O 0.002645 0.000000 0.000000 -0.000009 0.000000 8 C -0.028524 -0.000004 0.000002 -0.000003 0.000000 9 C 0.359517 0.000000 0.000002 0.002354 0.000003 10 C -0.000006 0.366861 0.362798 -0.038431 -0.032915 11 C -0.000002 -0.033685 -0.037001 0.356943 0.366725 12 H 0.000002 -0.004218 0.002629 0.000065 -0.000147 13 H -0.000005 -0.000144 -0.000200 -0.000007 0.000008 14 H 0.000000 0.000010 0.000008 -0.000176 -0.000157 15 H 0.000000 -0.000148 0.000089 0.002847 -0.004321 16 H -0.002389 0.000000 0.000000 -0.000003 0.000000 17 O -0.000041 0.000000 0.000000 0.000002 0.000000 18 O -0.000085 0.000001 0.000000 -0.000009 0.000000 19 H 0.514338 0.000000 0.000000 0.000274 0.000000 20 H 0.000000 0.594692 -0.035948 -0.006593 -0.000268 21 H 0.000000 -0.035948 0.592123 0.006822 -0.006397 22 H 0.000274 -0.006593 0.006822 0.616553 -0.036612 23 H 0.000000 -0.000268 -0.006397 -0.036612 0.591866 Mulliken charges: 1 1 C -0.131687 2 C -0.135060 3 C -0.128886 4 C -0.129737 5 C -0.152956 6 C 0.624481 7 O -0.473970 8 C 0.621346 9 C -0.160957 10 C -0.299783 11 C -0.300889 12 H 0.137648 13 H 0.147363 14 H 0.141236 15 H 0.128955 16 H 0.183483 17 O -0.419964 18 O -0.414049 19 H 0.182781 20 H 0.141517 21 H 0.156310 22 H 0.139121 23 H 0.143700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005961 2 C 0.012303 3 C 0.012350 4 C -0.000783 5 C 0.030527 6 C 0.624481 7 O -0.473970 8 C 0.621346 9 C 0.021824 10 C -0.001957 11 C -0.018068 17 O -0.419964 18 O -0.414049 APT charges: 1 1 C -0.015795 2 C -0.046971 3 C -0.051403 4 C -0.033252 5 C -0.076622 6 C 1.030464 7 O -0.781338 8 C 1.038681 9 C -0.084015 10 C 0.092486 11 C 0.100220 12 H 0.012954 13 H 0.033996 14 H 0.028299 15 H 0.006477 16 H 0.082917 17 O -0.648079 18 O -0.643660 19 H 0.082467 20 H -0.023853 21 H -0.034724 22 H -0.042709 23 H -0.026540 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002841 2 C -0.012975 3 C -0.023104 4 C -0.026775 5 C 0.006295 6 C 1.030464 7 O -0.781338 8 C 1.038681 9 C -0.001548 10 C 0.033909 11 C 0.030971 17 O -0.648079 18 O -0.643660 Electronic spatial extent (au): = 2376.4995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3564 Y= -0.2154 Z= 3.8283 Tot= 4.0672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.0114 YY= -81.1466 ZZ= -70.3399 XY= 1.0451 XZ= -4.7016 YZ= -0.9797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4879 YY= -5.6473 ZZ= 5.1594 XY= 1.0451 XZ= -4.7016 YZ= -0.9797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3775 YYY= -4.0663 ZZZ= 5.8450 XYY= 16.8719 XXY= 2.2649 XXZ= 16.0358 XZZ= -11.2171 YZZ= 1.0382 YYZ= 7.9872 XYZ= -0.0329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1820.9217 YYYY= -825.7206 ZZZZ= -437.5963 XXXY= 3.7381 XXXZ= 14.6422 YYYX= 5.8773 YYYZ= -6.4783 ZZZX= 3.5224 ZZZY= 4.4353 XXYY= -467.5619 XXZZ= -391.6477 YYZZ= -191.9411 XXYZ= -8.6689 YYXZ= -12.9105 ZZXY= -3.0238 N-N= 7.613592832704D+02 E-N=-2.950434287462D+03 KE= 6.074987868948D+02 Exact polarizability: 84.318 3.289 124.944 14.195 -0.974 89.727 Approx polarizability: 114.404 6.909 233.778 26.379 1.879 142.456 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -108.3292 -100.8017 -93.8503 -75.8041 -72.8679 -69.1160 Low frequencies --- -0.0007 0.0002 0.0011 ****** 5 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 113.2998678 13.7398595 12.3075918 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 -- -101.2028 -92.5568 -82.5438 Red. masses -- 3.2178 3.5523 3.6753 Frc consts -- 0.0194 0.0179 0.0148 IR Inten -- 0.0060 0.7596 0.6143 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 -0.02 -0.05 0.07 0.17 -0.10 -0.05 0.01 2 6 -0.04 0.12 0.08 -0.06 0.11 0.09 -0.11 -0.10 0.13 3 6 -0.16 0.10 0.09 -0.04 0.07 -0.05 -0.01 -0.07 0.17 4 6 -0.11 0.04 0.05 0.06 -0.06 -0.14 0.17 0.00 0.06 5 6 0.00 -0.02 -0.01 -0.03 0.07 0.03 -0.09 -0.03 -0.05 6 6 0.02 -0.03 -0.02 -0.01 -0.01 0.05 -0.05 0.02 -0.07 7 8 -0.01 -0.03 -0.01 -0.01 -0.05 -0.02 -0.03 0.05 -0.03 8 6 -0.05 -0.02 0.00 -0.01 0.00 -0.08 -0.01 0.01 0.01 9 6 -0.06 -0.02 0.00 -0.02 0.08 -0.05 -0.06 -0.04 0.00 10 6 0.21 -0.10 -0.10 0.00 -0.01 0.09 0.01 0.06 -0.09 11 6 0.06 0.01 -0.01 0.15 -0.16 -0.05 0.24 0.04 -0.04 12 1 0.29 0.05 -0.05 -0.09 0.11 0.30 -0.18 -0.08 -0.03 13 1 -0.08 0.20 0.14 -0.10 0.19 0.14 -0.19 -0.17 0.21 14 1 -0.32 0.13 0.15 -0.09 0.13 -0.11 -0.08 -0.11 0.27 15 1 -0.23 0.03 0.07 0.09 -0.10 -0.27 0.27 0.02 0.08 16 1 0.02 -0.02 -0.02 -0.04 0.12 0.09 -0.13 -0.06 -0.07 17 8 0.05 -0.03 -0.02 0.00 -0.04 0.11 -0.03 0.04 -0.11 18 8 -0.08 -0.03 0.00 -0.01 -0.02 -0.15 0.04 0.03 0.04 19 1 -0.11 -0.02 0.01 -0.02 0.13 -0.09 -0.06 -0.07 0.02 20 1 0.44 -0.08 -0.17 -0.03 -0.09 0.21 -0.01 0.08 -0.12 21 1 0.12 -0.33 -0.18 -0.01 0.15 0.02 -0.02 0.16 -0.19 22 1 0.12 0.16 -0.01 0.27 -0.30 0.13 0.37 -0.02 0.12 23 1 0.04 -0.09 -0.02 0.25 -0.23 -0.25 0.37 0.10 -0.21 4 5 6 A A A Frequencies -- -68.5860 -53.1370 68.3343 Red. masses -- 4.5885 8.0100 5.9112 Frc consts -- 0.0127 0.0133 0.0163 IR Inten -- 15.2622 1.0697 0.0477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.06 -0.01 -0.12 -0.02 0.18 0.00 0.00 2 6 -0.02 -0.02 0.07 0.03 -0.13 -0.04 0.19 0.00 -0.01 3 6 -0.02 -0.02 0.07 0.05 -0.13 -0.04 0.27 -0.01 -0.07 4 6 0.00 -0.02 0.06 0.05 -0.12 -0.04 0.22 0.00 -0.04 5 6 0.31 0.01 -0.11 0.07 0.12 0.01 -0.11 0.01 0.01 6 6 0.01 0.02 -0.05 0.18 0.09 0.00 -0.16 0.00 0.02 7 8 -0.20 0.02 0.00 0.03 0.08 0.01 -0.14 0.00 0.01 8 6 -0.04 0.02 -0.04 -0.21 0.10 0.04 -0.13 0.00 0.01 9 6 0.27 0.01 -0.10 -0.24 0.12 0.06 -0.08 0.01 0.00 10 6 -0.01 -0.01 0.05 -0.02 -0.09 0.00 0.19 -0.03 -0.01 11 6 0.02 -0.02 0.05 0.03 -0.12 -0.02 0.06 0.03 0.02 12 1 -0.02 -0.02 0.05 -0.03 -0.12 -0.02 0.15 0.01 0.06 13 1 -0.02 -0.02 0.06 0.04 -0.15 -0.05 0.16 0.01 0.02 14 1 -0.03 -0.02 0.08 0.07 -0.14 -0.04 0.39 -0.01 -0.16 15 1 0.00 -0.02 0.06 0.07 -0.12 -0.04 0.31 0.00 -0.09 16 1 0.60 0.01 -0.17 0.20 0.13 0.00 -0.11 0.01 0.01 17 8 -0.07 0.02 -0.03 0.35 0.08 -0.02 -0.24 0.00 0.04 18 8 -0.17 0.02 -0.01 -0.33 0.09 0.05 -0.17 0.00 0.01 19 1 0.51 0.01 -0.15 -0.47 0.14 0.10 -0.05 0.01 -0.01 20 1 -0.02 -0.01 0.05 -0.09 -0.09 0.02 0.28 -0.02 -0.05 21 1 -0.01 0.01 0.04 0.00 -0.02 0.02 0.17 -0.16 -0.01 22 1 0.04 -0.03 0.08 0.03 -0.16 0.00 -0.11 0.08 -0.18 23 1 0.03 -0.03 0.02 0.05 -0.10 -0.05 -0.06 0.07 0.22 7 8 9 A A A Frequencies -- 101.7029 142.9945 186.8485 Red. masses -- 2.0036 9.6430 4.1887 Frc consts -- 0.0122 0.1162 0.0862 IR Inten -- 1.4839 3.3595 0.0469 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.08 -0.11 0.00 0.07 -0.01 0.01 0.01 2 6 0.10 -0.01 -0.10 -0.11 -0.01 0.09 -0.01 0.01 0.00 3 6 -0.05 0.01 0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 4 6 -0.06 0.01 0.03 0.04 -0.01 -0.01 0.01 0.01 0.00 5 6 -0.01 -0.01 0.00 0.07 0.01 -0.02 0.30 -0.01 -0.06 6 6 -0.01 0.00 0.00 0.13 0.01 -0.03 0.11 -0.01 -0.03 7 8 0.04 0.00 -0.01 0.53 0.01 -0.12 0.01 -0.01 0.00 8 6 -0.01 -0.01 0.01 0.14 0.01 -0.03 -0.10 -0.01 0.02 9 6 -0.01 -0.01 0.01 0.10 0.01 -0.03 -0.29 -0.01 0.06 10 6 -0.04 0.08 0.07 0.00 -0.04 -0.06 0.00 0.01 0.00 11 6 0.11 -0.04 -0.02 -0.04 0.02 0.00 0.00 0.01 0.00 12 1 0.20 -0.03 -0.21 -0.19 0.01 0.14 -0.02 0.01 0.02 13 1 0.23 -0.02 -0.22 -0.19 -0.02 0.16 -0.01 0.01 0.01 14 1 -0.19 0.01 0.12 0.07 -0.02 -0.03 0.02 0.00 -0.01 15 1 -0.22 0.01 0.11 0.15 -0.01 -0.06 0.02 0.01 -0.01 16 1 -0.04 -0.01 0.00 -0.19 0.01 0.03 0.59 -0.01 -0.13 17 8 -0.08 0.00 0.01 -0.30 0.01 0.05 -0.18 -0.01 0.03 18 8 -0.07 0.00 0.03 -0.33 0.01 0.06 0.16 -0.01 -0.03 19 1 -0.03 -0.02 0.01 -0.13 0.01 0.02 -0.59 -0.01 0.12 20 1 -0.33 0.06 0.17 0.20 -0.03 -0.12 -0.01 0.01 0.00 21 1 0.09 0.36 0.20 -0.10 -0.21 -0.18 0.00 0.01 0.00 22 1 0.30 -0.14 0.21 -0.12 0.07 -0.09 0.00 0.01 0.00 23 1 0.24 -0.10 -0.25 -0.09 0.06 0.10 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 208.0711 382.5246 445.2684 Red. masses -- 2.0185 12.7104 1.9317 Frc consts -- 0.0515 1.0958 0.2256 IR Inten -- 1.2276 9.6158 14.9362 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 -0.09 0.00 0.00 0.00 -0.01 0.00 -0.09 2 6 -0.09 0.01 0.09 0.00 0.00 0.00 -0.09 0.05 -0.06 3 6 -0.11 0.00 0.06 0.01 0.00 -0.01 0.03 0.10 0.03 4 6 0.13 -0.04 -0.09 -0.01 0.00 0.00 0.04 0.05 0.02 5 6 0.01 0.00 0.00 0.04 -0.04 0.23 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.03 0.00 0.13 0.00 0.00 0.00 7 8 0.01 0.00 0.00 0.07 -0.03 0.34 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.03 -0.02 0.12 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.05 0.00 0.23 0.00 0.00 0.00 10 6 -0.01 0.03 0.05 0.00 0.00 0.00 -0.10 -0.11 0.00 11 6 -0.07 0.00 -0.02 0.00 0.00 0.00 0.02 -0.04 0.15 12 1 0.33 -0.08 -0.31 -0.01 0.00 0.00 0.30 -0.01 -0.25 13 1 -0.06 0.05 0.06 -0.01 0.00 0.01 0.04 -0.04 -0.20 14 1 -0.10 0.03 0.02 0.01 0.00 -0.01 0.33 0.05 -0.11 15 1 0.39 -0.05 -0.25 -0.01 0.00 0.00 0.31 -0.01 -0.27 16 1 0.00 0.00 0.00 0.05 0.03 0.29 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.09 0.29 -0.43 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.10 -0.21 -0.47 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.06 -0.08 0.28 0.00 0.00 0.00 20 1 -0.29 0.03 0.13 -0.01 0.00 0.00 0.10 -0.04 -0.14 21 1 0.14 0.23 0.24 0.01 0.01 0.01 -0.17 -0.33 -0.04 22 1 -0.28 -0.03 -0.24 0.00 0.00 0.00 0.21 -0.13 0.38 23 1 -0.19 0.08 0.22 0.00 0.00 0.00 0.19 -0.04 -0.13 13 14 15 A A A Frequencies -- 472.3194 533.9218 553.6908 Red. masses -- 1.9467 4.4457 4.9154 Frc consts -- 0.2559 0.7467 0.8879 IR Inten -- 0.4038 3.1869 0.3159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.09 0.00 0.00 0.00 -0.02 0.28 -0.13 2 6 0.10 0.00 -0.11 0.00 0.00 0.00 0.08 0.10 0.16 3 6 -0.10 0.03 0.09 0.00 0.00 0.00 0.16 0.04 0.12 4 6 0.14 -0.01 -0.06 0.00 0.00 0.00 0.01 -0.29 0.13 5 6 0.00 0.00 0.00 0.04 0.12 0.18 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 -0.13 0.12 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 -0.13 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.03 -0.11 -0.14 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 0.15 -0.16 0.00 0.00 0.00 10 6 -0.04 -0.03 0.01 0.00 0.00 0.00 -0.13 0.00 -0.13 11 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.13 -0.12 12 1 0.09 0.01 -0.08 0.00 0.00 0.00 0.11 0.23 -0.35 13 1 0.38 -0.06 -0.39 0.01 0.00 -0.01 0.09 -0.21 0.10 14 1 -0.42 0.03 0.31 0.00 0.00 0.00 -0.02 0.24 -0.05 15 1 -0.04 -0.01 0.02 0.01 0.00 0.00 -0.22 -0.30 0.21 16 1 0.00 0.00 0.00 0.08 0.40 0.45 0.02 0.00 0.00 17 8 0.00 0.00 0.00 -0.04 0.04 -0.21 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.04 0.01 0.21 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 -0.09 0.47 -0.37 0.02 0.00 -0.01 20 1 0.26 -0.04 -0.04 0.00 0.00 0.00 -0.01 -0.17 0.09 21 1 -0.19 -0.22 -0.21 0.00 0.00 0.00 -0.14 0.01 -0.14 22 1 -0.19 -0.09 -0.17 0.00 0.00 -0.01 -0.08 -0.13 -0.11 23 1 -0.06 0.13 0.19 0.00 0.00 0.00 0.00 0.17 -0.10 16 17 18 A A A Frequencies -- 564.5918 610.6350 631.3636 Red. masses -- 1.8209 1.5150 9.3729 Frc consts -- 0.3420 0.3328 2.2013 IR Inten -- 0.7203 66.5492 0.5756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.02 0.10 0.01 0.00 -0.01 2 6 0.00 0.00 -0.01 0.04 -0.02 0.07 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.06 -0.07 -0.01 0.01 0.01 0.00 4 6 0.00 0.00 0.00 -0.09 -0.02 0.01 0.01 0.01 0.00 5 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.01 0.02 0.04 6 6 -0.14 0.00 0.03 0.00 0.01 0.00 0.01 0.36 0.01 7 8 0.13 0.00 -0.03 0.00 0.00 0.00 -0.05 0.02 -0.22 8 6 -0.15 0.00 0.03 0.00 -0.01 0.00 0.00 -0.36 -0.05 9 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.01 -0.03 0.03 10 6 0.00 0.00 0.00 0.03 0.07 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 -0.02 0.04 -0.06 0.00 0.00 0.01 12 1 -0.01 0.00 0.01 0.26 -0.09 -0.34 -0.04 0.01 0.05 13 1 -0.01 0.00 0.01 0.39 -0.01 -0.28 -0.04 0.01 0.03 14 1 -0.01 0.00 0.01 0.32 -0.04 -0.31 -0.04 0.00 0.04 15 1 0.00 0.00 0.00 0.40 0.00 -0.18 -0.06 0.00 0.03 16 1 0.67 0.00 -0.14 0.02 -0.01 -0.01 -0.08 -0.31 -0.27 17 8 0.03 0.00 -0.01 0.00 0.01 0.00 0.03 0.36 0.15 18 8 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 -0.38 0.08 19 1 0.67 0.00 -0.14 0.02 0.01 -0.01 -0.07 0.35 -0.22 20 1 0.00 0.00 0.00 0.19 0.02 0.03 -0.03 0.00 -0.01 21 1 0.00 -0.01 0.01 -0.07 0.03 -0.17 0.01 0.00 0.03 22 1 0.00 0.00 0.00 0.11 0.14 0.03 -0.01 -0.02 0.00 23 1 0.00 0.00 0.00 0.01 -0.08 -0.16 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 700.8288 719.1138 733.1613 Red. masses -- 8.7463 1.7701 1.6754 Frc consts -- 2.5310 0.5393 0.5306 IR Inten -- 29.3141 7.3800 1.7877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.03 0.04 0.03 0.05 -0.06 2 6 0.00 0.00 0.01 -0.05 0.03 -0.10 0.12 0.01 -0.09 3 6 0.00 -0.01 -0.01 0.03 0.10 0.06 -0.12 -0.02 0.10 4 6 0.00 0.00 -0.01 -0.05 -0.02 0.09 -0.02 -0.05 0.03 5 6 -0.03 0.37 -0.17 -0.01 0.00 0.00 -0.01 0.00 0.00 6 6 -0.08 0.00 -0.32 0.00 0.00 -0.01 0.02 0.00 -0.01 7 8 0.00 -0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.08 -0.06 0.31 0.00 0.00 0.00 -0.02 0.00 0.01 9 6 0.04 0.34 0.23 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.06 -0.07 -0.05 0.01 0.01 -0.02 11 6 0.00 0.00 0.00 0.09 -0.06 -0.02 -0.04 0.00 0.01 12 1 0.02 -0.01 -0.03 0.08 0.01 0.06 -0.48 0.15 0.44 13 1 0.00 0.00 0.00 0.04 -0.05 -0.21 -0.15 0.04 0.19 14 1 -0.01 -0.01 0.00 0.26 0.05 -0.04 0.15 -0.02 -0.10 15 1 -0.02 0.01 0.02 0.09 -0.08 -0.15 0.53 -0.07 -0.30 16 1 -0.03 0.36 -0.18 0.00 0.00 -0.01 -0.03 0.00 0.00 17 8 -0.01 -0.20 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.22 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.05 0.33 0.23 0.01 0.00 0.00 0.02 0.00 0.00 20 1 0.02 0.01 -0.01 -0.34 -0.14 0.14 0.00 0.00 -0.01 21 1 -0.01 -0.02 0.00 0.15 0.45 -0.06 0.04 -0.03 0.06 22 1 0.00 -0.02 0.02 -0.11 0.30 -0.35 0.05 -0.01 0.10 23 1 0.01 0.00 -0.02 -0.14 -0.02 0.36 0.03 0.00 -0.08 22 23 24 A A A Frequencies -- 752.1480 795.8963 846.7308 Red. masses -- 7.0497 2.8281 3.2401 Frc consts -- 2.3498 1.0555 1.3687 IR Inten -- 0.5104 89.5060 0.6918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.09 0.08 -0.11 2 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.07 -0.01 -0.04 3 6 -0.02 0.00 0.02 0.00 0.00 0.00 -0.02 -0.04 -0.07 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.15 -0.03 5 6 0.17 -0.01 -0.03 -0.15 0.00 0.03 0.00 0.00 0.00 6 6 -0.45 0.00 0.10 0.23 0.00 -0.05 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 -0.08 0.00 0.02 0.00 0.00 0.00 8 6 0.47 0.00 -0.10 0.21 0.00 -0.04 0.00 0.00 0.00 9 6 -0.19 -0.01 0.03 -0.15 0.00 0.03 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.15 0.21 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.06 0.24 12 1 -0.11 0.04 0.11 -0.01 0.00 0.01 -0.21 0.00 -0.29 13 1 -0.03 -0.01 0.03 -0.01 0.00 0.00 -0.06 -0.12 -0.07 14 1 0.04 0.01 -0.02 -0.01 0.00 0.00 -0.10 0.02 -0.11 15 1 0.13 -0.02 -0.08 -0.01 0.00 0.01 -0.19 -0.24 -0.18 16 1 0.48 -0.01 -0.09 0.62 0.00 -0.13 -0.01 0.00 0.00 17 8 0.11 0.00 -0.02 -0.05 0.00 0.01 0.00 0.00 0.00 18 8 -0.11 0.01 0.02 -0.05 0.00 0.01 0.00 0.00 0.00 19 1 -0.40 0.00 0.07 0.64 -0.01 -0.13 0.00 0.00 0.00 20 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.35 0.30 -0.14 21 1 0.02 0.02 0.02 0.00 0.00 0.00 0.03 0.00 -0.10 22 1 0.01 0.02 0.01 0.00 -0.01 0.00 -0.10 -0.03 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.13 0.47 25 26 27 A A A Frequencies -- 879.2738 908.0754 914.4630 Red. masses -- 9.6771 1.3585 7.0983 Frc consts -- 4.4080 0.6600 3.4973 IR Inten -- 3.1980 0.5030 95.8243 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 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 5 6 -0.09 0.05 -0.44 -0.12 0.00 0.03 0.06 -0.01 0.10 6 6 0.01 0.06 0.09 0.01 -0.01 0.00 -0.02 -0.14 -0.04 7 8 0.10 -0.03 0.46 0.00 0.03 0.00 0.01 0.54 0.04 8 6 0.01 -0.08 0.08 -0.01 -0.01 0.00 0.01 -0.15 0.02 9 6 -0.09 0.03 -0.45 0.12 0.00 -0.03 -0.06 0.01 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 13 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.02 0.05 -0.02 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 -0.09 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.13 -0.01 0.08 16 1 -0.05 0.24 -0.30 0.68 0.01 -0.13 -0.12 0.26 0.42 17 8 0.02 0.09 0.07 0.00 -0.01 0.00 0.00 -0.18 0.00 18 8 0.01 -0.11 0.06 0.00 -0.01 0.00 -0.01 -0.17 -0.03 19 1 -0.08 -0.18 -0.34 -0.69 0.03 0.12 0.13 0.32 -0.37 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.01 28 29 30 A A A Frequencies -- 921.6886 935.7557 950.0669 Red. masses -- 2.2276 1.2831 1.7244 Frc consts -- 1.1150 0.6620 0.9171 IR Inten -- 5.0212 3.2561 1.0706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.10 -0.10 0.04 -0.03 -0.02 0.03 -0.07 -0.04 2 6 -0.03 -0.04 0.00 -0.05 0.01 0.02 0.01 -0.09 0.14 3 6 0.00 -0.02 0.06 -0.08 0.02 0.06 0.04 0.15 -0.01 4 6 0.03 0.17 0.01 0.07 -0.03 -0.03 -0.04 0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 8 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.12 -0.01 0.10 0.00 0.02 0.00 0.01 0.01 -0.04 11 6 -0.05 -0.11 -0.09 0.00 0.01 -0.01 -0.03 -0.02 0.01 12 1 -0.21 0.05 -0.19 -0.18 0.02 0.23 -0.47 -0.08 0.18 13 1 -0.03 -0.29 -0.06 0.22 0.01 -0.25 0.45 -0.29 -0.32 14 1 0.22 -0.17 0.14 0.56 0.01 -0.37 -0.28 0.26 0.08 15 1 0.05 0.23 0.17 -0.46 -0.01 0.29 0.05 -0.06 -0.33 16 1 0.02 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 20 1 0.24 -0.20 0.35 0.01 0.06 -0.06 -0.05 0.05 -0.07 21 1 0.12 -0.09 0.13 0.01 -0.04 0.02 0.04 0.01 0.01 22 1 -0.05 -0.19 -0.05 -0.02 -0.08 -0.01 -0.01 -0.03 0.04 23 1 -0.16 -0.44 -0.09 0.02 0.06 -0.01 -0.02 -0.08 -0.04 31 32 33 A A A Frequencies -- 954.6065 1002.5676 1033.0862 Red. masses -- 1.7811 3.9133 2.1236 Frc consts -- 0.9563 2.3175 1.3354 IR Inten -- 0.6976 1.6368 1.4463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.05 -0.01 0.17 -0.08 0.09 -0.04 -0.06 2 6 0.15 -0.10 0.01 0.13 -0.02 0.18 0.00 -0.01 0.02 3 6 -0.05 0.13 0.05 -0.11 -0.16 -0.09 0.01 0.01 -0.01 4 6 0.01 0.05 -0.05 -0.01 0.17 -0.08 -0.09 0.04 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 10 6 -0.02 0.03 -0.04 -0.10 -0.17 -0.11 -0.14 0.05 0.12 11 6 -0.01 -0.05 0.01 0.14 -0.02 0.17 0.16 -0.04 -0.10 12 1 0.11 -0.19 -0.40 -0.12 0.18 0.01 -0.10 -0.02 0.11 13 1 -0.37 -0.10 0.53 0.27 -0.01 0.04 -0.05 0.09 0.09 14 1 0.26 0.17 -0.22 0.06 -0.15 -0.23 0.13 -0.05 0.00 15 1 -0.28 -0.02 -0.12 -0.12 0.18 0.01 0.11 0.03 -0.10 16 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.03 20 1 -0.01 0.06 -0.09 -0.37 -0.22 0.03 0.37 0.04 0.01 21 1 -0.05 0.05 -0.11 0.00 0.24 -0.06 -0.39 -0.22 -0.25 22 1 -0.05 -0.08 -0.01 -0.06 0.22 -0.12 -0.22 -0.15 -0.44 23 1 -0.04 -0.11 0.03 -0.02 -0.01 0.42 -0.06 0.15 0.34 34 35 36 A A A Frequencies -- 1042.3056 1045.1821 1056.7744 Red. masses -- 3.2497 1.1523 1.7342 Frc consts -- 2.0801 0.7417 1.1411 IR Inten -- 55.2229 18.0867 1.4863 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.05 -0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.03 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.03 5 6 0.03 -0.11 0.15 -0.01 0.03 -0.02 0.00 0.00 0.00 6 6 -0.04 0.14 -0.20 0.01 0.00 0.02 0.00 0.00 0.00 7 8 0.00 -0.09 0.00 -0.01 0.00 -0.06 0.00 0.00 0.00 8 6 0.04 0.10 0.22 0.01 0.00 0.03 0.00 0.00 0.00 9 6 -0.03 -0.08 -0.16 -0.01 -0.03 -0.04 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.09 -0.12 11 6 0.01 0.00 -0.01 0.00 0.01 0.00 -0.06 -0.14 0.03 12 1 -0.01 0.00 0.01 -0.01 0.00 0.00 0.07 0.01 0.13 13 1 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.11 0.34 -0.06 14 1 0.03 0.00 -0.02 0.00 0.01 -0.01 0.08 -0.23 0.27 15 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.10 0.09 0.06 16 1 0.11 0.26 0.50 0.10 0.54 0.46 0.01 0.04 0.04 17 8 0.01 0.00 0.03 0.00 0.03 0.01 0.00 0.00 0.00 18 8 -0.01 0.01 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 19 1 -0.11 0.43 -0.51 0.06 -0.59 0.34 0.00 -0.03 0.01 20 1 0.04 0.00 0.01 0.00 -0.01 0.01 -0.11 0.26 -0.35 21 1 -0.03 -0.02 -0.02 0.00 -0.01 0.01 -0.08 0.18 -0.26 22 1 -0.02 0.00 -0.04 0.01 0.02 0.00 -0.12 -0.30 0.03 23 1 0.00 0.03 0.03 0.00 0.01 0.00 -0.16 -0.42 0.04 37 38 39 A A A Frequencies -- 1148.1936 1171.3328 1198.2780 Red. masses -- 1.0415 1.1624 1.0769 Frc consts -- 0.8090 0.9396 0.9111 IR Inten -- 0.0320 3.2803 0.3267 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.05 0.02 0.04 -0.02 -0.04 -0.01 2 6 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.03 -0.01 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 4 6 0.00 0.01 0.00 -0.05 0.02 0.03 0.02 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 -0.03 0.03 -0.01 -0.04 0.00 -0.02 0.00 11 6 -0.02 -0.02 0.01 0.05 0.00 -0.02 0.01 -0.02 0.01 12 1 -0.28 -0.15 -0.25 0.04 -0.01 -0.08 -0.38 -0.22 -0.33 13 1 0.08 0.43 0.00 0.05 -0.01 -0.04 0.06 0.44 0.01 14 1 0.17 -0.28 0.29 0.05 -0.01 -0.04 -0.18 0.28 -0.28 15 1 -0.22 -0.15 -0.33 0.08 0.02 -0.03 0.27 0.18 0.43 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 -0.21 0.28 -0.18 0.14 -0.21 -0.01 -0.06 0.06 21 1 0.05 0.00 0.04 0.27 -0.29 0.48 0.01 0.00 0.01 22 1 0.03 0.04 0.04 -0.21 -0.58 -0.07 -0.01 -0.01 0.00 23 1 0.12 0.34 -0.04 0.08 0.29 0.07 -0.02 -0.06 0.04 40 41 42 A A A Frequencies -- 1259.5318 1266.6759 1311.3988 Red. masses -- 1.2247 6.8566 1.8639 Frc consts -- 1.1447 6.4817 1.8886 IR Inten -- 8.6302 127.0208 2.7464 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.02 -0.12 0.04 0.05 0.18 6 6 0.00 -0.01 0.01 0.08 -0.20 0.39 -0.01 0.02 -0.04 7 8 0.00 0.00 -0.01 -0.06 0.02 -0.26 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.09 0.13 0.41 0.01 0.01 0.04 9 6 0.00 0.00 0.00 -0.03 0.04 -0.12 -0.03 0.08 -0.17 10 6 0.03 0.04 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.05 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.15 0.06 0.17 -0.04 -0.01 -0.02 0.00 0.00 0.00 13 1 -0.07 -0.24 -0.02 0.05 0.02 -0.03 0.00 0.00 0.00 14 1 -0.10 0.13 -0.18 0.03 -0.05 0.05 0.00 0.00 0.00 15 1 0.13 0.11 0.15 -0.03 -0.02 -0.03 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 -0.08 -0.28 -0.38 -0.08 -0.55 -0.38 17 8 0.00 0.00 0.00 -0.01 0.05 -0.05 0.00 -0.03 -0.01 18 8 0.00 0.00 0.00 -0.01 -0.04 -0.06 0.00 -0.03 0.01 19 1 0.00 0.01 -0.01 -0.06 0.33 -0.32 0.06 -0.61 0.29 20 1 0.18 -0.26 0.36 -0.03 0.04 -0.06 0.00 0.00 0.00 21 1 -0.04 0.27 -0.26 0.02 -0.07 0.08 0.00 0.00 0.00 22 1 -0.09 -0.34 0.11 0.02 0.08 -0.02 0.00 0.00 0.00 23 1 0.15 0.47 0.02 -0.03 -0.08 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1339.0602 1342.0318 1389.1255 Red. masses -- 1.3095 1.5470 1.5832 Frc consts -- 1.3834 1.6416 1.8000 IR Inten -- 0.4767 1.8600 1.5627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.01 -0.02 0.03 -0.07 0.01 -0.07 2 6 -0.01 -0.04 0.00 -0.01 -0.01 -0.01 0.00 -0.07 0.01 3 6 0.02 -0.03 0.03 -0.01 -0.01 -0.01 0.02 -0.06 0.03 4 6 0.02 0.00 0.04 0.03 0.03 0.01 0.03 0.08 0.06 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 -0.07 -0.07 0.12 -0.09 0.06 -0.02 0.09 11 6 0.03 0.11 0.01 0.01 -0.14 0.01 -0.05 -0.08 -0.05 12 1 0.20 0.09 0.18 0.15 0.04 0.13 0.22 0.16 0.18 13 1 0.05 0.32 0.01 -0.01 -0.06 -0.02 0.09 0.46 0.02 14 1 -0.12 0.19 -0.19 -0.09 0.10 -0.11 -0.19 0.29 -0.32 15 1 -0.16 -0.14 -0.25 0.04 0.06 0.07 -0.17 -0.08 -0.27 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.13 -0.28 0.36 0.10 -0.07 0.16 -0.09 0.24 -0.25 21 1 0.05 -0.06 0.11 0.15 -0.45 0.48 -0.05 0.05 -0.13 22 1 -0.10 -0.29 0.02 0.15 0.57 -0.10 0.08 0.12 0.01 23 1 -0.16 -0.47 0.02 0.03 0.04 0.05 0.09 0.33 -0.05 46 47 48 A A A Frequencies -- 1428.2670 1477.5535 1487.9568 Red. masses -- 1.6931 1.0772 1.1013 Frc consts -- 2.0349 1.3856 1.4365 IR Inten -- 0.2032 1.9171 3.5671 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.03 0.13 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.02 -0.13 0.04 -0.01 0.00 -0.01 0.00 0.01 0.00 4 6 0.04 0.08 0.06 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.01 0.04 0.03 0.00 0.06 0.04 0.01 11 6 0.00 0.00 -0.01 0.00 0.01 -0.06 0.01 0.00 0.06 12 1 -0.35 -0.21 -0.28 0.00 -0.01 0.00 0.03 0.02 0.03 13 1 -0.13 -0.43 -0.06 0.00 -0.03 0.00 0.01 0.03 0.01 14 1 -0.21 0.23 -0.33 0.01 -0.02 0.01 0.02 -0.02 0.02 15 1 -0.25 -0.15 -0.40 0.00 0.00 0.00 0.02 0.01 0.04 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.09 0.02 -0.04 -0.43 -0.04 0.18 -0.50 -0.04 0.22 21 1 -0.05 -0.04 -0.05 -0.17 -0.36 -0.21 -0.20 -0.40 -0.27 22 1 -0.05 -0.02 -0.06 0.36 -0.09 0.38 -0.31 0.05 -0.32 23 1 0.00 -0.08 -0.07 -0.28 0.08 0.46 0.25 -0.07 -0.38 49 50 51 A A A Frequencies -- 1732.6307 1745.8650 1793.8922 Red. masses -- 8.0691 7.3038 6.3445 Frc consts -- 14.2721 13.1166 12.0294 IR Inten -- 8.2434 2.4314 0.7670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.28 -0.16 0.02 0.02 0.01 0.20 0.24 0.15 2 6 0.15 0.36 0.08 -0.01 -0.03 -0.01 -0.17 -0.27 -0.13 3 6 0.19 -0.15 0.32 -0.01 0.01 -0.02 0.19 -0.05 0.29 4 6 -0.21 0.02 -0.34 0.01 0.00 0.02 -0.18 0.01 -0.29 5 6 0.00 0.04 0.01 0.02 0.52 0.08 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 9 6 0.00 -0.04 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 10 6 0.03 0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.03 11 6 0.01 0.00 0.04 0.00 0.00 0.00 0.03 0.01 0.03 12 1 0.17 -0.14 0.17 -0.01 0.01 -0.01 -0.19 0.11 -0.18 13 1 0.11 -0.09 0.11 -0.01 0.01 -0.01 -0.11 0.34 -0.15 14 1 0.02 0.18 0.05 0.00 -0.01 0.00 -0.05 0.38 -0.09 15 1 0.04 0.27 0.07 0.00 -0.01 0.00 0.05 0.25 0.11 16 1 -0.01 0.01 -0.03 -0.09 0.11 -0.44 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 19 1 -0.01 0.00 -0.03 -0.09 -0.03 -0.45 0.00 0.00 0.00 20 1 0.16 -0.09 0.15 -0.01 0.01 -0.01 -0.15 0.01 -0.04 21 1 0.04 0.01 0.05 0.00 0.00 0.00 -0.03 -0.03 -0.04 22 1 0.04 0.04 0.03 -0.01 0.00 -0.01 0.04 0.01 0.04 23 1 0.05 0.22 0.09 0.00 -0.01 -0.01 0.00 0.09 0.12 52 53 54 A A A Frequencies -- 1937.1179 1998.4755 3114.8944 Red. masses -- 13.0052 12.7532 1.0699 Frc consts -- 28.7528 30.0101 6.1161 IR Inten -- 519.5865 57.7386 27.7717 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 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 6 6 0.07 0.50 0.31 0.06 0.51 0.26 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 8 6 -0.04 0.52 -0.22 0.04 -0.57 0.19 0.00 0.00 0.00 9 6 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.06 12 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 16 1 0.01 0.07 0.07 0.02 0.09 0.07 0.00 0.00 0.00 17 8 -0.04 -0.35 -0.18 -0.03 -0.32 -0.16 0.00 0.00 0.00 18 8 0.02 -0.36 0.12 -0.02 0.36 -0.11 0.00 0.00 0.00 19 1 -0.01 0.08 -0.05 0.01 -0.11 0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.04 0.12 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.66 -0.24 -0.61 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.06 -0.10 55 56 57 A A A Frequencies -- 3129.4465 3202.4851 3205.6700 Red. masses -- 1.0658 1.0916 1.0986 Frc consts -- 6.1500 6.5964 6.6513 IR Inten -- 42.5215 33.2474 24.8822 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 -0.01 0.02 0.00 -0.04 -0.03 0.01 -0.05 -0.05 11 6 0.00 0.00 0.02 -0.06 0.02 -0.03 0.05 -0.02 0.01 12 1 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.03 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 -0.02 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.26 0.19 0.07 0.48 0.32 0.09 0.61 0.42 21 1 0.78 -0.16 -0.44 -0.09 0.01 0.05 -0.25 0.04 0.14 22 1 0.15 -0.06 -0.14 0.10 -0.04 -0.11 -0.14 0.05 0.14 23 1 -0.12 0.04 -0.07 0.65 -0.21 0.40 -0.45 0.14 -0.28 58 59 60 A A A Frequencies -- 3309.3525 3316.2074 3332.8531 Red. masses -- 1.0849 1.0864 1.0973 Frc consts -- 7.0005 7.0390 7.1816 IR Inten -- 6.9296 1.7615 26.3729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.07 0.02 0.00 -0.02 0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.02 0.00 0.02 3 6 0.02 0.03 0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 4 6 0.01 -0.06 0.03 0.00 0.02 -0.01 0.01 -0.04 0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.16 -0.06 -0.14 0.80 -0.29 -0.04 0.25 -0.09 13 1 0.12 -0.02 0.12 0.29 -0.05 0.30 -0.24 0.04 -0.24 14 1 -0.19 -0.40 -0.27 0.01 0.03 0.02 0.28 0.57 0.40 15 1 -0.14 0.75 -0.28 0.04 -0.23 0.08 -0.08 0.45 -0.17 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.01 0.03 0.02 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.01 -0.02 0.01 0.00 0.01 -0.02 0.00 -0.01 61 62 63 A A A Frequencies -- 3345.5173 3427.2984 3448.6425 Red. masses -- 1.0977 1.0885 1.1085 Frc consts -- 7.2386 7.5330 7.7675 IR Inten -- 11.1443 0.0369 0.1242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.04 -0.04 0.01 -0.05 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.03 0.05 0.01 0.04 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 -0.34 0.12 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.58 -0.10 0.58 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.15 0.31 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.15 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.10 -0.47 0.48 -0.11 0.51 -0.51 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.13 -0.41 -0.59 -0.12 -0.38 -0.55 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1556.485552999.389123552.01777 X 0.99995 0.00936 0.00337 Y -0.00932 0.99989 -0.01115 Z -0.00347 0.01112 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05565 0.02888 0.02438 Rotational constants (GHZ): 1.15950 0.60170 0.50809 5 imaginary frequencies ignored. Zero-point vibrational energy 472248.3 (Joules/Mol) 112.87005 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.32 146.33 205.74 268.83 299.37 (Kelvin) 550.37 640.64 679.56 768.19 796.64 812.32 878.57 908.39 1008.34 1034.64 1054.85 1082.17 1145.12 1218.26 1265.08 1306.52 1315.71 1326.10 1346.34 1366.93 1373.46 1442.47 1486.38 1499.64 1503.78 1520.46 1651.99 1685.28 1724.05 1812.18 1822.46 1886.81 1926.61 1930.88 1998.64 2054.96 2125.87 2140.84 2492.87 2511.91 2581.01 2787.08 2875.36 4481.63 4502.57 4607.66 4612.24 4761.41 4771.28 4795.23 4813.45 4931.11 4961.82 Zero-point correction= 0.179870 (Hartree/Particle) Thermal correction to Energy= 0.188930 Thermal correction to Enthalpy= 0.189874 Thermal correction to Gibbs Free Energy= 0.144499 Sum of electronic and zero-point Energies= -612.527672 Sum of electronic and thermal Energies= -612.518612 Sum of electronic and thermal Enthalpies= -612.517668 Sum of electronic and thermal Free Energies= -612.563043 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.555 36.286 95.500 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 31.184 Vibrational 116.778 30.325 22.878 Vibration 1 0.598 1.969 4.201 Vibration 2 0.604 1.948 3.421 Vibration 3 0.616 1.910 2.763 Vibration 4 0.632 1.858 2.259 Vibration 5 0.641 1.828 2.061 Vibration 6 0.752 1.507 1.029 Vibration 7 0.805 1.371 0.810 Vibration 8 0.829 1.311 0.731 Vibration 9 0.889 1.175 0.579 Vibration 10 0.909 1.132 0.537 Vibration 11 0.920 1.108 0.515 Vibration 12 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.342964D-66 -66.464751 -153.040744 Total V=0 0.185981D+17 16.269468 37.461835 Vib (Bot) 0.251919D-80 -80.598739 -185.585456 Vib (Bot) 1 0.301882D+01 0.479837 1.104866 Vib (Bot) 2 0.201725D+01 0.304759 0.701733 Vib (Bot) 3 0.142082D+01 0.152540 0.351237 Vib (Bot) 4 0.107236D+01 0.030339 0.069858 Vib (Bot) 5 0.955295D+00 -0.019863 -0.045735 Vib (Bot) 6 0.471828D+00 -0.326216 -0.751141 Vib (Bot) 7 0.386607D+00 -0.412730 -0.950346 Vib (Bot) 8 0.356421D+00 -0.448037 -1.031644 Vib (Bot) 9 0.298441D+00 -0.525142 -1.209183 Vib (Bot) 10 0.282425D+00 -0.549097 -1.264343 Vib (Bot) 11 0.274051D+00 -0.562169 -1.294443 Vib (Bot) 12 0.241854D+00 -0.616448 -1.419423 Vib (V=0) 0.136609D+03 2.135480 4.917124 Vib (V=0) 1 0.355995D+01 0.551443 1.269745 Vib (V=0) 2 0.257829D+01 0.411331 0.947125 Vib (V=0) 3 0.200623D+01 0.302382 0.696259 Vib (V=0) 4 0.168319D+01 0.226134 0.520693 Vib (V=0) 5 0.157823D+01 0.198171 0.456306 Vib (V=0) 6 0.118747D+01 0.074624 0.171829 Vib (V=0) 7 0.113203D+01 0.053859 0.124015 Vib (V=0) 8 0.111403D+01 0.046898 0.107986 Vib (V=0) 9 0.108229D+01 0.034345 0.079083 Vib (V=0) 10 0.107425D+01 0.031106 0.071623 Vib (V=0) 11 0.107018D+01 0.029456 0.067826 Vib (V=0) 12 0.105542D+01 0.023426 0.053940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.145772D+07 6.163673 14.192381 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015325520 0.009620617 0.013155972 2 6 -0.004233487 -0.022229984 -0.000296654 3 6 -0.008878031 0.013976266 -0.015876952 4 6 0.011519970 0.006673104 0.018268671 5 6 -0.001971283 -0.016726495 -0.010412703 6 6 0.002841404 0.021668870 0.015085746 7 8 -0.003395229 0.000991935 -0.012499669 8 6 0.002322574 -0.023891709 0.011347896 9 6 -0.001125441 0.018193500 -0.007627903 10 6 -0.013088916 -0.007292599 0.000100631 11 6 0.000217576 -0.000346549 -0.014960694 12 1 -0.001567337 0.009669467 -0.003880791 13 1 -0.006845354 0.001505055 -0.008046267 14 1 -0.003933806 -0.008231565 -0.005355237 15 1 0.001380332 -0.009833069 0.003679662 16 1 0.001762207 -0.009732461 0.009060274 17 8 -0.002342512 -0.017013725 -0.008975768 18 8 -0.001436048 0.018248384 -0.006152059 19 1 0.002165288 0.008034609 0.010483501 20 1 0.002520783 0.006885194 0.004145742 21 1 0.008091879 -0.000191736 -0.003778476 22 1 -0.005369997 0.001872941 0.006858418 23 1 0.006039911 -0.001850049 0.005676660 ------------------------------------------------------------------- Cartesian Forces: Max 0.023891709 RMS 0.009867640 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 --- -0.00156 -0.00153 -0.00096 -0.00079 -0.00075 Eigenvalues --- 0.00064 0.00169 0.00358 0.00666 0.01093 Eigenvalues --- 0.01338 0.01611 0.03152 0.03374 0.03934 Eigenvalues --- 0.04470 0.04486 0.04516 0.04715 0.05010 Eigenvalues --- 0.05211 0.05807 0.07173 0.08044 0.08085 Eigenvalues --- 0.08183 0.08887 0.10801 0.11880 0.13002 Eigenvalues --- 0.14140 0.14936 0.17340 0.19224 0.19705 Eigenvalues --- 0.22902 0.23058 0.23263 0.25097 0.25337 Eigenvalues --- 0.25759 0.27155 0.37146 0.37812 0.45539 Eigenvalues --- 0.50229 0.55992 0.63540 0.67808 0.75589 Eigenvalues --- 0.77870 0.80319 0.85171 0.87066 0.91268 Eigenvalues --- 0.98179 0.99040 1.05123 1.48974 1.59136 Eigenvalues --- 1.66929 1.91719 2.02295 Eigenvalue 1 is -1.56D-03 should be greater than 0.000000 Eigenvector: Y13 Y23 X18 Z18 Y19 1 0.28478 -0.23664 -0.22911 -0.20109 0.19823 Y14 Z15 Z17 X20 Z12 1 0.18863 -0.18837 0.18489 0.18414 0.18162 Eigenvalue 2 is -1.53D-03 should be greater than 0.000000 Eigenvector: X18 X16 X17 Y21 X8 1 0.36586 -0.28770 -0.25517 0.20390 0.20058 X19 X20 Z14 Z17 Z15 1 0.19365 -0.19192 -0.19093 0.18627 -0.18396 Eigenvalue 3 is -9.57D-04 should be greater than 0.000000 Eigenvector: X16 X20 X5 X18 X14 1 0.44364 -0.26027 0.25036 -0.23454 0.21699 X22 X19 Z21 Z14 Z13 1 -0.20598 0.18337 0.17279 -0.16919 -0.16775 Eigenvalue 4 is -7.92D-04 should be greater than 0.000000 Eigenvector: X19 X22 X23 Z13 X16 1 0.34837 0.27270 0.27075 0.24686 0.24292 X7 X15 X17 Z14 Z2 1 -0.22444 0.20186 -0.19873 0.18951 0.18713 Eigenvalue 5 is -7.52D-04 should be greater than 0.000000 Eigenvector: X19 X15 X9 X17 X23 1 0.44474 -0.26023 0.25063 -0.24364 -0.21824 Y22 X12 X22 X16 X4 1 0.20536 0.19800 -0.18510 0.17509 -0.17000 Quadratic step=1.016D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.907D-03. Angle between NR and scaled steps= 27.81 degrees. Angle between quadratic step and forces= 71.79 degrees. Linear search not attempted -- first point. TrRot= -0.009195 -0.001138 0.000419 -0.026940 0.001041 0.026875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.48819 0.01533 0.00000 0.03336 0.02269 3.51088 Y1 2.25847 0.00962 0.00000 0.02115 0.01982 2.27830 Z1 -1.56636 0.01316 0.00000 0.00426 0.00108 -1.56529 X2 2.20458 -0.00423 0.00000 0.04404 0.03224 2.23683 Y2 0.31568 -0.02223 0.00000 -0.01340 -0.01461 0.30107 Z2 -2.47708 -0.00030 0.00000 -0.04155 -0.04346 -2.52054 X3 2.70080 -0.00888 0.00000 0.01567 0.00467 2.70547 Y3 -2.27119 0.01398 0.00000 0.00499 0.00372 -2.26747 Z3 -1.55778 -0.01588 0.00000 -0.02617 -0.02864 -1.58641 X4 4.00412 0.01152 0.00000 0.01858 0.00979 4.01391 Y4 -2.65103 0.00667 0.00000 0.00237 0.00095 -2.65008 Z4 0.54210 0.01827 0.00000 0.01757 0.01373 0.55583 X5 -2.97413 -0.00197 0.00000 0.01709 0.01043 -2.96370 Y5 -1.33715 -0.01673 0.00000 -0.02497 -0.02599 -1.36314 Z5 2.52764 -0.01041 0.00000 -0.00542 -0.00196 2.52567 X6 -3.52681 0.00284 0.00000 -0.04867 -0.05815 -3.58495 Y6 -2.02253 0.02167 0.00000 0.00942 0.00852 -2.01401 Z6 -0.15941 0.01509 0.00000 0.01256 0.01665 -0.14276 X7 -3.79874 -0.00340 0.00000 -0.07045 -0.08115 -3.87989 Y7 0.25046 0.00099 0.00000 -0.00395 -0.00479 0.24567 Z7 -1.45047 -0.01250 0.00000 -0.01633 -0.01187 -1.46235 X8 -3.43614 0.00232 0.00000 -0.01547 -0.02431 -3.46045 Y8 2.27408 -0.02389 0.00000 -0.02277 -0.02369 2.25040 Z8 0.18980 0.01135 0.00000 0.00369 0.00776 0.19756 X9 -2.92142 -0.00113 0.00000 0.04081 0.03452 -2.88690 Y9 1.14037 0.01819 0.00000 0.01054 0.00952 1.14989 Z9 2.72887 -0.00763 0.00000 -0.00706 -0.00362 2.72526 X10 5.56540 -0.01309 0.00000 -0.00773 -0.01639 5.54902 Y10 1.85585 -0.00729 0.00000 0.01621 0.01470 1.87055 Z10 0.37265 0.00010 0.00000 0.02713 0.02182 0.39447 X11 4.97210 0.00022 0.00000 0.02162 0.01456 4.98665 Y11 -0.43138 -0.00035 0.00000 -0.00215 -0.00368 -0.43505 Z11 2.08400 -0.01496 0.00000 -0.00302 -0.00781 2.07619 X12 3.16297 -0.00157 0.00000 0.04969 0.03838 3.20135 Y12 4.13917 0.00967 0.00000 0.03599 0.03470 4.17388 Z12 -2.25210 -0.00388 0.00000 -0.03905 -0.04186 -2.29396 X13 0.78380 -0.00685 0.00000 0.08018 0.06684 0.85064 Y13 0.56698 0.00151 0.00000 0.00029 -0.00079 0.56619 Z13 -3.89864 -0.00805 0.00000 -0.11330 -0.11376 -4.01240 X14 1.94747 -0.00393 0.00000 -0.01111 -0.02330 1.92417 Y14 -3.82283 -0.00823 0.00000 -0.02708 -0.02827 -3.85109 Z14 -2.62261 -0.00536 0.00000 -0.01036 -0.01206 -2.63467 X15 4.34193 0.00138 0.00000 -0.03108 -0.03924 4.30269 Y15 -4.52516 -0.00983 0.00000 -0.02376 -0.02521 -4.55038 Z15 1.24093 0.00368 0.00000 0.04736 0.04316 1.28410 X16 -2.67862 0.00176 0.00000 0.03034 0.02507 -2.65355 Y16 -2.73283 -0.00973 0.00000 -0.06514 -0.06621 -2.79905 Z16 3.94596 0.00906 0.00000 -0.00372 -0.00062 3.94533 X17 -3.73170 -0.00234 0.00000 -0.09976 -0.11039 -3.84210 Y17 -4.02757 -0.01701 0.00000 -0.01123 -0.01208 -4.03966 Z17 -1.14195 -0.00898 0.00000 0.01588 0.02017 -1.12178 X18 -3.56496 -0.00144 0.00000 -0.03553 -0.04490 -3.60986 Y18 4.41781 0.01825 0.00000 -0.00134 -0.00223 4.41559 Z18 -0.45200 -0.00615 0.00000 0.00434 0.00863 -0.44337 X19 -2.57738 0.00217 0.00000 0.07691 0.07239 -2.50499 Y19 2.27388 0.00803 0.00000 0.04926 0.04816 2.32204 Z19 4.35523 0.01048 0.00000 -0.00330 -0.00021 4.35502 X20 5.81456 0.00252 0.00000 -0.00527 -0.01260 5.80196 Y20 3.53493 0.00689 0.00000 0.02539 0.02383 3.55876 Z20 1.51695 0.00415 0.00000 0.05451 0.04898 1.56592 X21 7.33267 0.00809 0.00000 0.03731 0.02761 7.36028 Y21 1.52000 -0.00019 0.00000 0.06435 0.06275 1.58275 Z21 -0.62399 -0.00378 0.00000 0.03476 0.02755 -0.59644 X22 3.53008 -0.00537 0.00000 0.02336 0.01781 3.54789 Y22 0.10011 0.00187 0.00000 -0.02178 -0.02325 0.07686 Z22 3.45293 0.00686 0.00000 0.04772 0.04444 3.49736 X23 6.64551 0.00604 0.00000 0.03939 0.03341 6.67892 Y23 -0.96698 -0.00185 0.00000 0.00578 0.00412 -0.96286 Z23 3.13419 0.00568 0.00000 0.01848 0.01191 3.14610 Item Value Threshold Converged? Maximum Force 0.023892 0.000450 NO RMS Force 0.009868 0.000300 NO Maximum Displacement 0.113758 0.001800 NO RMS Displacement 0.035647 0.001200 NO Predicted change in Energy=-3.991257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d)|C10H10O3|SL4911|01 -Dec-2013|0||# freq rb3lyp/6-31g(d) geom=connectivity||TS_B3LYP_IRC_EN DO_Reactants_Freq||0,1|C,1.845871,1.195133,-0.828884|C,1.166615,0.1670 51,-1.310812|C,1.429202,-1.20186,-0.82434|C,2.11889,-1.402863,0.286865 |C,-1.573844,-0.707589,1.337567|C,-1.866305,-1.070279,-0.084355|O,-2.0 10207,0.132536,-0.767557|C,-1.818326,1.203393,0.100436|C,-1.545948,0.6 03459,1.444058|C,2.945085,0.982074,0.197197|C,2.631121,-0.228274,1.102 806|H,1.673771,2.190356,-1.191761|H,0.41477,0.300035,-2.063071|H,1.030 557,-2.022953,-1.387826|H,2.29765,-2.394612,0.656674|H,-1.417463,-1.44 6153,2.088111|O,-1.974733,-2.1313,-0.604295|O,-1.886493,2.337807,-0.23 919|H,-1.36389,1.203286,2.304691|H,3.076932,1.870605,0.802733|H,3.8802 82,0.804351,-0.330199|H,1.868036,0.052976,1.827211|H,3.516654,-0.51170 6,1.658541||Version=EM64W-G09RevD.01|State=1-A|HF=-612.7075416|RMSD=3. 621e-009|RMSF=9.868e-003|ZeroPoint=0.1798699|Thermal=0.1889296|Dipole= 0.5336353,-0.0847398,1.5061626|DipoleDeriv=0.0553029,0.1104371,0.12402 45,0.0601103,-0.0104258,-0.0321363,0.2007161,-0.0243051,-0.0922624,-0. 0988003,-0.1452844,0.1568103,-0.0992745,-0.0132226,-0.02111,0.0856467, -0.1064494,-0.0288915,-0.2347963,0.0882425,0.0441201,0.0693115,0.14453 75,-0.0375228,-0.0373858,0.103293,-0.0639514,-0.1299252,0.0328019,0.07 29101,0.023681,0.0309965,0.0790735,0.2701754,-0.0285943,-0.0008265,-0. 0836138,-0.0757001,-0.0102521,-0.0802994,-0.0003577,-0.1389791,-0.0649 575,-0.1998921,-0.1458945,0.5398291,0.0663198,0.1293461,0.1048296,1.63 5436,0.1384472,0.130247,0.1858268,0.9161279,-0.3184598,-0.0182884,-0.1 301657,-0.0260403,-1.3094369,-0.0367803,-0.0434572,-0.0389244,-0.71611 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File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 17:11:03 2013.