Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2328. 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\Exo\TS_EXO_B3LYP_F req.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_Exo_B3LYP_Freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.37261 1.36274 0.10685 C 2.29782 0.69849 -0.65465 C 2.29775 -0.69908 -0.65425 C 1.37237 -1.36283 0.10736 C -0.3859 -0.68664 -1.14231 C -1.43788 -1.14445 -0.20508 O -1.96708 0.00008 0.39279 C -1.43777 1.14458 -0.20512 C -0.38587 0.68653 -1.14236 C 0.94165 0.77962 1.44142 C 0.94095 -0.77922 1.44153 H 1.24285 2.42272 -0.00737 H 2.8522 1.22466 -1.40795 H 2.85214 -1.22578 -1.40717 H 1.24254 -2.42282 -0.00665 H -0.07607 -1.32065 -1.93772 O -1.81721 -2.23903 0.07217 O -1.81698 2.2392 0.07214 H -0.07608 1.32035 -1.93793 H -0.01004 1.17849 1.7566 H 1.67072 1.12389 2.16712 H -0.01137 -1.17717 1.756 H 1.66896 -1.12409 2.16804 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 1.372613 1.362737 0.106848 2 6 0 2.297819 0.698486 -0.654654 3 6 0 2.297748 -0.699076 -0.654251 4 6 0 1.372367 -1.362828 0.107357 5 6 0 -0.385896 -0.686644 -1.142306 6 6 0 -1.437875 -1.144451 -0.205084 7 8 0 -1.967084 0.000084 0.392785 8 6 0 -1.437774 1.144581 -0.205125 9 6 0 -0.385866 0.686526 -1.142362 10 6 0 0.941647 0.779618 1.441419 11 6 0 0.940948 -0.779219 1.441534 12 1 0 1.242850 2.422715 -0.007367 13 1 0 2.852199 1.224656 -1.407950 14 1 0 2.852144 -1.225775 -1.407166 15 1 0 1.242542 -2.422815 -0.006653 16 1 0 -0.076070 -1.320650 -1.937719 17 8 0 -1.817213 -2.239033 0.072170 18 8 0 -1.816982 2.239201 0.072140 19 1 0 -0.076083 1.320351 -1.937925 20 1 0 -0.010041 1.178487 1.756598 21 1 0 1.670723 1.123888 2.167119 22 1 0 -0.011373 -1.177169 1.756000 23 1 0 1.668959 -1.124090 2.168038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370081 0.000000 3 C 2.384580 1.397562 0.000000 4 C 2.725565 2.384563 1.370016 0.000000 5 C 2.975349 3.059202 2.727691 2.260613 0.000000 6 C 3.779172 4.189743 3.788798 2.835978 1.481429 7 O 3.618309 4.446830 4.446786 3.618139 2.308302 8 C 2.836053 3.788896 4.189858 3.779106 2.310442 9 C 2.260539 2.727667 3.059400 2.975405 1.373170 10 C 1.518828 2.497861 2.901272 2.560335 3.253910 11 C 2.560410 2.901502 2.497928 1.518799 2.906083 12 H 1.073982 2.122476 3.358102 3.789495 3.689040 13 H 2.121993 1.073148 2.139211 3.343820 3.769469 14 H 3.343897 2.139236 1.073149 2.121863 3.293284 15 H 3.789486 3.357981 2.122291 1.073976 2.637387 16 H 3.671444 3.370240 2.769234 2.506409 1.063315 17 O 4.811335 5.107914 4.453320 3.307929 2.435884 18 O 3.308007 4.453496 5.108045 4.811216 3.476127 19 H 2.506315 2.769280 3.370605 3.671599 2.181060 20 H 2.160406 3.372055 3.829273 3.330065 3.467510 21 H 2.095384 2.921750 3.417088 3.242745 4.296511 22 H 3.329601 3.829060 3.371932 2.160377 2.963286 23 H 3.243553 3.418310 2.922555 2.095559 3.920736 6 7 8 9 10 6 C 0.000000 7 O 1.395518 0.000000 8 C 2.289032 1.395543 0.000000 9 C 2.310344 2.308274 1.481465 0.000000 10 C 3.474930 3.188734 2.916496 2.906352 0.000000 11 C 2.916084 3.188078 3.474307 3.253516 1.558837 12 H 4.466548 4.041403 2.976320 2.637287 2.211215 13 H 5.046216 5.288451 4.456127 3.293203 3.459360 14 H 4.455994 5.288432 5.046473 3.769844 3.973165 15 H 2.976277 4.041249 4.466520 3.689112 3.527468 16 H 2.210788 3.278951 3.306582 2.181129 4.106757 17 O 1.191166 2.266914 3.416096 3.476024 4.312587 18 O 3.416091 2.266934 1.191162 2.435962 3.408129 19 H 3.306428 3.278902 2.210813 1.063306 3.570453 20 H 3.359010 2.660571 2.426506 2.964328 1.078955 21 H 4.520630 4.200576 3.910336 3.920907 1.084765 22 H 2.425248 2.658775 3.357254 3.466137 2.199142 23 H 3.909545 4.199536 4.520018 4.296439 2.163576 11 12 13 14 15 11 C 0.000000 12 H 3.527441 0.000000 13 H 3.973406 2.446831 0.000000 14 H 3.459361 4.226198 2.450431 0.000000 15 H 2.211247 4.845530 4.225953 2.446459 0.000000 16 H 3.570270 4.413456 3.915865 2.977403 2.585057 17 O 3.407883 5.576936 5.999276 5.001802 3.066283 18 O 4.311877 3.066361 5.002122 5.999596 5.576853 19 H 4.106494 2.584927 2.977393 3.916501 4.413601 20 H 2.199150 2.495879 4.267191 4.897140 4.200881 21 H 2.163530 2.568738 3.766585 4.437588 4.181833 22 H 1.078966 4.200203 4.896876 4.267050 2.496174 23 H 1.084778 4.182557 4.438959 3.767274 2.568618 16 17 18 19 20 16 H 0.000000 17 O 2.813301 0.000000 18 O 4.443293 4.478234 0.000000 19 H 2.641001 4.443111 2.813428 0.000000 20 H 4.460720 4.216944 2.688410 3.697836 0.000000 21 H 5.086920 5.278613 4.218643 4.465570 1.731033 22 H 3.697071 2.687731 4.215115 4.459471 2.355657 23 H 4.465535 4.217720 5.277907 5.087180 2.879268 21 22 23 21 H 0.000000 22 H 2.879814 0.000000 23 H 2.247979 1.730927 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 1.372613 1.362737 0.106848 2 6 0 2.297819 0.698486 -0.654654 3 6 0 2.297748 -0.699076 -0.654251 4 6 0 1.372367 -1.362828 0.107357 5 6 0 -0.385896 -0.686644 -1.142306 6 6 0 -1.437875 -1.144451 -0.205084 7 8 0 -1.967084 0.000084 0.392785 8 6 0 -1.437774 1.144581 -0.205125 9 6 0 -0.385866 0.686526 -1.142362 10 6 0 0.941647 0.779618 1.441419 11 6 0 0.940948 -0.779219 1.441534 12 1 0 1.242850 2.422715 -0.007367 13 1 0 2.852199 1.224656 -1.407950 14 1 0 2.852144 -1.225775 -1.407166 15 1 0 1.242542 -2.422815 -0.006653 16 1 0 -0.076070 -1.320650 -1.937719 17 8 0 -1.817213 -2.239033 0.072170 18 8 0 -1.816982 2.239201 0.072140 19 1 0 -0.076083 1.320351 -1.937925 20 1 0 -0.010041 1.178487 1.756598 21 1 0 1.670723 1.123888 2.167119 22 1 0 -0.011373 -1.177169 1.756000 23 1 0 1.668959 -1.124090 2.168038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022789 0.9009221 0.6866069 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 824.2963881473 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= 6.84D-04 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) = -612.674828515 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0083 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= 1.91D+02 9.91D+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= 3.46D+01 8.66D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.78D-01 1.58D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.88D-03 1.71D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-05 4.46D-04. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.91D-09 9.28D-06. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.65D-12 3.38D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 5.66D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 108.10 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 -- -19.20109 -19.15312 -19.15310 -10.32732 -10.32730 Alpha occ. eigenvalues -- -10.22488 -10.22485 -10.21911 -10.21846 -10.20439 Alpha occ. eigenvalues -- -10.20427 -10.20422 -10.20373 -1.12885 -1.06978 Alpha occ. eigenvalues -- -1.02928 -0.87407 -0.81836 -0.77124 -0.76940 Alpha occ. eigenvalues -- -0.68756 -0.64132 -0.62268 -0.61875 -0.57484 Alpha occ. eigenvalues -- -0.53760 -0.51235 -0.50392 -0.49304 -0.46330 Alpha occ. eigenvalues -- -0.45314 -0.44429 -0.44338 -0.43964 -0.43095 Alpha occ. eigenvalues -- -0.41619 -0.41386 -0.39104 -0.37245 -0.37103 Alpha occ. eigenvalues -- -0.35393 -0.34407 -0.32181 -0.30303 -0.27635 Alpha occ. eigenvalues -- -0.26188 -0.24383 Alpha virt. eigenvalues -- -0.07371 -0.04584 0.04157 0.04759 0.07493 Alpha virt. eigenvalues -- 0.10081 0.10314 0.12007 0.12544 0.12947 Alpha virt. eigenvalues -- 0.15314 0.15528 0.17724 0.18127 0.18860 Alpha virt. eigenvalues -- 0.20306 0.21613 0.22272 0.22832 0.24398 Alpha virt. eigenvalues -- 0.27340 0.29105 0.32747 0.33165 0.39990 Alpha virt. eigenvalues -- 0.40861 0.42589 0.46383 0.46427 0.46582 Alpha virt. eigenvalues -- 0.49181 0.51279 0.52844 0.53549 0.54150 Alpha virt. eigenvalues -- 0.56488 0.58093 0.59878 0.60442 0.61501 Alpha virt. eigenvalues -- 0.62314 0.64517 0.64682 0.65593 0.68525 Alpha virt. eigenvalues -- 0.70366 0.70776 0.73771 0.76351 0.77503 Alpha virt. eigenvalues -- 0.77661 0.80068 0.80768 0.81469 0.83155 Alpha virt. eigenvalues -- 0.83358 0.84613 0.84915 0.86485 0.87140 Alpha virt. eigenvalues -- 0.87205 0.89590 0.90763 0.91937 0.93748 Alpha virt. eigenvalues -- 0.95044 0.97967 0.99291 1.00949 1.01728 Alpha virt. eigenvalues -- 1.04864 1.07752 1.08553 1.10670 1.11842 Alpha virt. eigenvalues -- 1.14510 1.17586 1.19376 1.22337 1.24504 Alpha virt. eigenvalues -- 1.26280 1.30429 1.32670 1.35092 1.39098 Alpha virt. eigenvalues -- 1.39708 1.41290 1.44425 1.48311 1.48771 Alpha virt. eigenvalues -- 1.50030 1.51366 1.51506 1.61242 1.62886 Alpha virt. eigenvalues -- 1.70862 1.71218 1.71405 1.74006 1.76800 Alpha virt. eigenvalues -- 1.77572 1.78611 1.80452 1.81936 1.84007 Alpha virt. eigenvalues -- 1.85625 1.86275 1.86910 1.88687 1.91380 Alpha virt. eigenvalues -- 1.96178 1.96886 1.98159 1.99894 2.00454 Alpha virt. eigenvalues -- 2.05961 2.06267 2.08193 2.11052 2.12598 Alpha virt. eigenvalues -- 2.17220 2.19141 2.23681 2.23900 2.26029 Alpha virt. eigenvalues -- 2.26727 2.29760 2.30825 2.31777 2.37020 Alpha virt. eigenvalues -- 2.38177 2.42226 2.44605 2.47739 2.52302 Alpha virt. eigenvalues -- 2.55230 2.57802 2.60616 2.64013 2.65515 Alpha virt. eigenvalues -- 2.66990 2.67264 2.68883 2.71058 2.71838 Alpha virt. eigenvalues -- 2.74109 2.83575 2.85138 2.92218 2.94537 Alpha virt. eigenvalues -- 3.00847 3.04994 3.13393 3.15700 3.24606 Alpha virt. eigenvalues -- 4.07526 4.13331 4.14533 4.21028 4.30455 Alpha virt. eigenvalues -- 4.33806 4.40083 4.41483 4.52141 4.57173 Alpha virt. eigenvalues -- 4.59793 4.76540 4.99352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980539 0.548108 -0.037622 -0.023660 -0.018598 -0.000091 2 C 0.548108 4.892114 0.515530 -0.037612 -0.032434 0.000513 3 C -0.037622 0.515530 4.892000 0.548171 -0.012792 0.000324 4 C -0.023660 -0.037612 0.548171 4.980429 0.098526 -0.003263 5 C -0.018598 -0.032434 -0.012792 0.098526 5.390325 0.327893 6 C -0.000091 0.000513 0.000324 -0.003263 0.327893 4.316478 7 O -0.001948 0.000012 0.000012 -0.001950 -0.102809 0.207930 8 C -0.003268 0.000326 0.000512 -0.000090 -0.027587 -0.024812 9 C 0.098524 -0.012794 -0.032416 -0.018603 0.364193 -0.027580 10 C 0.382813 -0.030791 -0.031029 -0.033424 -0.010418 0.000358 11 C -0.033406 -0.031048 -0.030794 0.382810 -0.006819 -0.003252 12 H 0.366343 -0.040260 0.007071 0.000209 0.001616 -0.000007 13 H -0.051733 0.373026 -0.049860 0.006154 -0.000190 0.000009 14 H 0.006155 -0.049865 0.373025 -0.051734 0.000736 -0.000017 15 H 0.000209 0.007074 -0.040265 0.366340 -0.012689 -0.000445 16 H 0.001000 -0.000327 -0.004696 -0.010691 0.368154 -0.030016 17 O 0.000023 0.000003 0.000238 -0.000914 -0.074378 0.595919 18 O -0.000914 0.000238 0.000003 0.000023 0.003827 0.000189 19 H -0.010693 -0.004701 -0.000327 0.001000 -0.033408 0.004428 20 H -0.030929 0.003439 0.000953 0.001484 0.001064 -0.000377 21 H -0.038307 -0.006197 0.001853 0.001918 0.000143 -0.000073 22 H 0.001478 0.000954 0.003435 -0.030942 -0.008976 0.009932 23 H 0.001926 0.001846 -0.006182 -0.038280 0.002037 0.000183 7 8 9 10 11 12 1 C -0.001948 -0.003268 0.098524 0.382813 -0.033406 0.366343 2 C 0.000012 0.000326 -0.012794 -0.030791 -0.031048 -0.040260 3 C 0.000012 0.000512 -0.032416 -0.031029 -0.030794 0.007071 4 C -0.001950 -0.000090 -0.018603 -0.033424 0.382810 0.000209 5 C -0.102809 -0.027587 0.364193 -0.010418 -0.006819 0.001616 6 C 0.207930 -0.024812 -0.027580 0.000358 -0.003252 -0.000007 7 O 8.392677 0.207981 -0.102817 0.001591 0.001584 0.000069 8 C 0.207981 4.316380 0.327897 -0.003255 0.000355 -0.000446 9 C -0.102817 0.327897 5.390341 -0.006819 -0.010407 -0.012689 10 C 0.001591 -0.003255 -0.006819 5.085802 0.324426 -0.046346 11 C 0.001584 0.000355 -0.010407 0.324426 5.085916 0.004912 12 H 0.000069 -0.000446 -0.012689 -0.046346 0.004912 0.563184 13 H 0.000000 -0.000017 0.000736 0.005513 -0.000142 -0.007559 14 H 0.000000 0.000009 -0.000190 -0.000142 0.005515 -0.000141 15 H 0.000068 -0.000007 0.001616 0.004913 -0.046344 -0.000003 16 H 0.002912 0.004428 -0.033406 0.000095 0.001149 -0.000038 17 O -0.063595 0.000188 0.003829 0.000037 -0.005522 0.000000 18 O -0.063596 0.595938 -0.074368 -0.005515 0.000036 0.002811 19 H 0.002912 -0.030017 0.368152 0.001149 0.000095 -0.000983 20 H -0.000760 0.009910 -0.008945 0.359719 -0.026029 -0.000793 21 H 0.000087 0.000184 0.002036 0.377466 -0.033006 -0.000715 22 H -0.000756 -0.000379 0.001066 -0.026024 0.359692 -0.000133 23 H 0.000088 -0.000073 0.000143 -0.033005 0.377456 -0.000115 13 14 15 16 17 18 1 C -0.051733 0.006155 0.000209 0.001000 0.000023 -0.000914 2 C 0.373026 -0.049865 0.007074 -0.000327 0.000003 0.000238 3 C -0.049860 0.373025 -0.040265 -0.004696 0.000238 0.000003 4 C 0.006154 -0.051734 0.366340 -0.010691 -0.000914 0.000023 5 C -0.000190 0.000736 -0.012689 0.368154 -0.074378 0.003827 6 C 0.000009 -0.000017 -0.000445 -0.030016 0.595919 0.000189 7 O 0.000000 0.000000 0.000068 0.002912 -0.063595 -0.063596 8 C -0.000017 0.000009 -0.000007 0.004428 0.000188 0.595938 9 C 0.000736 -0.000190 0.001616 -0.033406 0.003829 -0.074368 10 C 0.005513 -0.000142 0.004913 0.000095 0.000037 -0.005515 11 C -0.000142 0.005515 -0.046344 0.001149 -0.005522 0.000036 12 H -0.007559 -0.000141 -0.000003 -0.000038 0.000000 0.002811 13 H 0.591089 -0.007567 -0.000141 -0.000016 0.000000 -0.000001 14 H -0.007567 0.591107 -0.007566 0.001011 -0.000001 0.000000 15 H -0.000141 -0.007566 0.563195 -0.000983 0.002813 0.000000 16 H -0.000016 0.001011 -0.000983 0.531524 0.000176 -0.000037 17 O 0.000000 -0.000001 0.002813 0.000176 7.988411 -0.000030 18 O -0.000001 0.000000 0.000000 -0.000037 -0.000030 7.988362 19 H 0.001011 -0.000016 -0.000038 -0.003127 -0.000037 0.000176 20 H -0.000187 0.000015 -0.000133 -0.000024 -0.000014 0.005403 21 H -0.000061 -0.000003 -0.000115 0.000006 -0.000002 -0.000015 22 H 0.000015 -0.000187 -0.000786 0.000130 0.005403 -0.000014 23 H -0.000003 -0.000061 -0.000722 -0.000041 -0.000015 -0.000002 19 20 21 22 23 1 C -0.010693 -0.030929 -0.038307 0.001478 0.001926 2 C -0.004701 0.003439 -0.006197 0.000954 0.001846 3 C -0.000327 0.000953 0.001853 0.003435 -0.006182 4 C 0.001000 0.001484 0.001918 -0.030942 -0.038280 5 C -0.033408 0.001064 0.000143 -0.008976 0.002037 6 C 0.004428 -0.000377 -0.000073 0.009932 0.000183 7 O 0.002912 -0.000760 0.000087 -0.000756 0.000088 8 C -0.030017 0.009910 0.000184 -0.000379 -0.000073 9 C 0.368152 -0.008945 0.002036 0.001066 0.000143 10 C 0.001149 0.359719 0.377466 -0.026024 -0.033005 11 C 0.000095 -0.026029 -0.033006 0.359692 0.377456 12 H -0.000983 -0.000793 -0.000715 -0.000133 -0.000115 13 H 0.001011 -0.000187 -0.000061 0.000015 -0.000003 14 H -0.000016 0.000015 -0.000003 -0.000187 -0.000061 15 H -0.000038 -0.000133 -0.000115 -0.000786 -0.000722 16 H -0.003127 -0.000024 0.000006 0.000130 -0.000041 17 O -0.000037 -0.000014 -0.000002 0.005403 -0.000015 18 O 0.000176 0.005403 -0.000015 -0.000014 -0.000002 19 H 0.531532 0.000129 -0.000041 -0.000024 0.000006 20 H 0.000129 0.536107 -0.034870 -0.008176 0.003843 21 H -0.000041 -0.034870 0.570229 0.003848 -0.012658 22 H -0.000024 -0.008176 0.003848 0.536103 -0.034879 23 H 0.000006 0.003843 -0.012658 -0.034879 0.570228 Mulliken charges: 1 1 C -0.135947 2 C -0.097152 3 C -0.097145 4 C -0.135902 5 C -0.217416 6 C 0.625778 7 O -0.479691 8 C 0.625843 9 C -0.217498 10 C -0.317117 11 C -0.317178 12 H 0.164013 13 H 0.139923 14 H 0.139917 15 H 0.164008 16 H 0.172817 17 O -0.452529 18 O -0.452513 19 H 0.172822 20 H 0.189173 21 H 0.168292 22 H 0.189221 23 H 0.168281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028066 2 C 0.042771 3 C 0.042773 4 C 0.028106 5 C -0.044599 6 C 0.625778 7 O -0.479691 8 C 0.625843 9 C -0.044676 10 C 0.040348 11 C 0.040323 17 O -0.452529 18 O -0.452513 APT charges: 1 1 C 0.065054 2 C -0.071700 3 C -0.071637 4 C 0.065059 5 C -0.135772 6 C 1.117573 7 O -0.767665 8 C 1.117572 9 C -0.135659 10 C 0.042778 11 C 0.042755 12 H 0.007510 13 H 0.031825 14 H 0.031813 15 H 0.007487 16 H 0.023801 17 O -0.705376 18 O -0.705371 19 H 0.023781 20 H 0.017328 21 H -0.009272 22 H 0.017370 23 H -0.009254 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072564 2 C -0.039874 3 C -0.039823 4 C 0.072546 5 C -0.111971 6 C 1.117573 7 O -0.767665 8 C 1.117572 9 C -0.111879 10 C 0.050834 11 C 0.050871 17 O -0.705376 18 O -0.705371 Electronic spatial extent (au): = 1840.0724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0113 Y= -0.0001 Z= -1.5971 Tot= 5.2596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.8063 YY= -81.5082 ZZ= -68.5221 XY= -0.0013 XZ= 1.5778 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8607 YY= -4.5627 ZZ= 8.4234 XY= -0.0013 XZ= 1.5778 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1571 YYY= -0.0035 ZZZ= 1.2462 XYY= 25.4153 XXY= 0.0022 XXZ= -10.3855 XZZ= -0.4198 YZZ= 0.0002 YYZ= -4.0376 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1174.1646 YYYY= -838.3596 ZZZZ= -407.5019 XXXY= -0.0122 XXXZ= -8.8237 YYYX= -0.0068 YYYZ= 0.0028 ZZZX= -3.9180 ZZZY= -0.0062 XXYY= -358.9279 XXZZ= -243.6878 YYZZ= -188.3569 XXYZ= 0.0044 YYXZ= -1.1855 ZZXY= -0.0013 N-N= 8.242963881473D+02 E-N=-3.076305199014D+03 KE= 6.076174561282D+02 Exact polarizability: 119.540 0.000 119.842 -4.331 -0.002 84.924 Approx polarizability: 212.170 0.004 235.383 -6.977 -0.009 131.785 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 --- -457.0254 -89.8403 -74.8400 -71.0658 -44.3783 -0.0009 Low frequencies --- -0.0007 0.0001 89.4450 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.5266231 16.5036915 9.3075088 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 -- -457.0244 -63.5242 89.0224 Red. masses -- 6.8475 3.9625 4.8922 Frc consts -- 0.8427 0.0094 0.0228 IR Inten -- 4.5241 0.5263 0.0851 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.09 0.18 -0.10 -0.03 0.11 -0.22 0.00 -0.11 2 6 -0.03 0.05 0.01 -0.04 0.09 0.07 -0.11 0.09 -0.06 3 6 -0.03 -0.05 0.01 0.04 0.09 -0.07 0.11 0.09 0.06 4 6 0.30 -0.09 0.18 0.10 -0.03 -0.11 0.22 0.00 0.11 5 6 -0.26 0.07 -0.23 -0.01 -0.04 0.03 -0.04 -0.08 0.00 6 6 -0.03 0.01 -0.02 -0.01 0.04 0.08 -0.07 -0.03 -0.04 7 8 0.00 0.00 0.02 0.00 0.08 0.00 0.00 0.01 0.00 8 6 -0.03 -0.01 -0.02 0.01 0.04 -0.08 0.07 -0.03 0.04 9 6 -0.26 -0.07 -0.23 0.01 -0.04 -0.03 0.04 -0.08 0.00 10 6 0.01 0.00 0.02 -0.11 -0.17 0.04 0.00 0.01 -0.02 11 6 0.01 0.00 0.02 0.11 -0.17 -0.04 0.00 0.01 0.02 12 1 0.15 0.06 0.10 -0.18 -0.03 0.19 -0.37 -0.03 -0.15 13 1 -0.24 -0.02 -0.19 -0.06 0.21 0.13 -0.22 0.11 -0.13 14 1 -0.24 0.02 -0.19 0.06 0.21 -0.13 0.22 0.11 0.13 15 1 0.15 -0.06 0.10 0.18 -0.03 -0.19 0.37 -0.03 0.15 16 1 0.17 -0.08 0.08 -0.07 -0.09 0.05 0.03 -0.12 0.05 17 8 0.02 0.00 0.01 -0.02 0.06 0.16 -0.22 0.01 -0.10 18 8 0.02 0.00 0.01 0.02 0.06 -0.16 0.22 0.01 0.10 19 1 0.17 0.08 0.08 0.07 -0.09 -0.05 -0.03 -0.12 -0.05 20 1 -0.03 0.00 -0.11 -0.20 -0.33 -0.01 0.06 0.02 0.16 21 1 -0.12 -0.02 0.18 -0.24 -0.09 0.13 0.16 0.03 -0.19 22 1 -0.03 0.00 -0.11 0.20 -0.33 0.01 -0.06 0.02 -0.16 23 1 -0.12 0.02 0.18 0.24 -0.09 -0.13 -0.16 0.03 0.19 4 5 6 A A A Frequencies -- 127.6506 141.5749 173.5976 Red. masses -- 9.9405 3.9972 11.3034 Frc consts -- 0.0954 0.0472 0.2007 IR Inten -- 6.3677 0.2218 0.0860 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.01 0.04 -0.14 -0.10 -0.09 -0.13 0.00 0.00 2 6 0.07 0.00 -0.06 -0.06 -0.05 -0.05 -0.09 0.00 0.05 3 6 0.07 0.00 -0.06 0.06 -0.05 0.05 -0.09 0.00 0.05 4 6 0.16 -0.01 0.04 0.14 -0.10 0.09 -0.13 0.00 0.00 5 6 0.05 0.00 0.17 -0.06 0.11 -0.08 -0.03 0.00 -0.15 6 6 -0.07 0.01 0.04 0.04 0.06 -0.04 0.15 0.01 0.03 7 8 0.02 0.00 0.15 0.00 0.04 0.00 0.56 0.00 0.42 8 6 -0.07 -0.01 0.04 -0.04 0.06 0.04 0.15 -0.01 0.03 9 6 0.05 0.00 0.17 0.06 0.11 0.08 -0.03 0.00 -0.15 10 6 0.21 0.00 0.05 0.09 -0.09 0.00 -0.17 0.00 -0.01 11 6 0.21 0.00 0.05 -0.09 -0.09 0.00 -0.16 0.00 -0.01 12 1 0.18 0.01 0.06 -0.15 -0.10 -0.07 -0.13 0.00 -0.02 13 1 -0.02 0.00 -0.12 -0.12 -0.06 -0.10 -0.05 0.00 0.08 14 1 -0.01 0.00 -0.12 0.12 -0.06 0.10 -0.05 0.00 0.08 15 1 0.18 -0.01 0.06 0.15 -0.10 0.07 -0.13 0.00 -0.01 16 1 0.02 0.02 0.14 0.05 0.14 -0.06 -0.12 0.00 -0.19 17 8 -0.36 0.03 -0.27 0.16 0.04 0.06 -0.03 0.03 -0.14 18 8 -0.36 -0.03 -0.27 -0.16 0.04 -0.06 -0.03 -0.03 -0.14 19 1 0.02 -0.02 0.14 -0.05 0.14 0.06 -0.12 0.00 -0.19 20 1 0.21 -0.01 0.07 0.21 0.01 0.25 -0.17 0.00 -0.01 21 1 0.22 0.00 0.04 0.33 -0.18 -0.20 -0.17 0.00 -0.01 22 1 0.21 0.01 0.07 -0.20 0.01 -0.25 -0.15 0.00 0.01 23 1 0.22 0.00 0.04 -0.33 -0.18 0.20 -0.15 0.01 -0.01 7 8 9 A A A Frequencies -- 182.2609 227.0504 349.1613 Red. masses -- 2.3756 3.4645 2.8066 Frc consts -- 0.0465 0.1052 0.2016 IR Inten -- 0.1030 2.0295 2.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.08 0.07 0.01 -0.09 -0.09 -0.01 -0.03 2 6 -0.01 0.08 0.00 0.21 0.00 0.08 0.05 0.00 0.12 3 6 0.00 0.08 0.00 0.21 0.00 0.08 0.05 0.00 0.12 4 6 -0.06 0.05 -0.08 0.07 -0.01 -0.09 -0.09 0.01 -0.03 5 6 0.01 -0.06 0.02 -0.05 0.00 0.00 -0.09 0.00 -0.12 6 6 -0.02 -0.03 0.03 -0.04 0.00 0.04 -0.04 0.00 -0.05 7 8 0.00 -0.01 0.00 -0.01 0.00 0.06 0.03 0.00 -0.02 8 6 0.02 -0.03 -0.03 -0.04 0.00 0.04 -0.04 0.00 -0.05 9 6 -0.01 -0.06 -0.02 -0.05 0.00 0.00 -0.09 0.00 -0.12 10 6 0.16 -0.01 0.08 -0.10 0.00 -0.14 0.15 0.00 0.05 11 6 -0.16 -0.01 -0.08 -0.10 0.00 -0.14 0.15 0.00 0.05 12 1 0.00 0.05 0.10 0.11 0.01 -0.10 -0.16 -0.03 -0.07 13 1 -0.04 0.09 -0.01 0.42 0.00 0.24 0.20 -0.01 0.21 14 1 0.03 0.09 0.01 0.42 0.00 0.24 0.20 0.01 0.21 15 1 -0.01 0.05 -0.10 0.11 -0.01 -0.10 -0.16 0.03 -0.07 16 1 -0.05 -0.07 0.00 -0.07 0.00 -0.01 -0.08 0.00 -0.12 17 8 -0.02 -0.02 0.06 -0.07 0.02 0.06 -0.03 0.01 0.03 18 8 0.02 -0.02 -0.06 -0.07 -0.02 0.06 -0.03 -0.01 0.03 19 1 0.04 -0.07 -0.01 -0.07 0.00 -0.01 -0.08 0.00 -0.12 20 1 0.30 0.16 0.30 -0.13 0.00 -0.25 0.22 0.00 0.29 21 1 0.38 -0.25 -0.03 -0.20 -0.01 -0.04 0.36 -0.01 -0.15 22 1 -0.30 0.16 -0.29 -0.14 0.00 -0.26 0.22 0.00 0.29 23 1 -0.38 -0.25 0.03 -0.20 0.01 -0.04 0.36 0.01 -0.15 10 11 12 A A A Frequencies -- 392.3078 398.6026 504.0334 Red. masses -- 10.3713 5.9831 2.6104 Frc consts -- 0.9405 0.5601 0.3907 IR Inten -- 9.0517 0.2845 0.0623 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.05 0.02 -0.02 -0.02 -0.04 0.00 -0.11 2 6 -0.05 -0.01 -0.07 -0.06 -0.01 -0.10 0.18 0.08 0.09 3 6 -0.05 0.01 -0.07 0.06 -0.01 0.10 -0.18 0.08 -0.09 4 6 0.04 0.01 0.05 -0.02 -0.02 0.02 0.04 0.00 0.11 5 6 0.18 -0.03 -0.11 0.26 -0.01 0.26 0.00 0.00 0.03 6 6 0.07 0.02 -0.11 0.13 0.08 0.12 0.01 0.00 0.03 7 8 0.22 0.00 -0.24 0.00 0.06 0.00 0.00 0.00 0.00 8 6 0.07 -0.02 -0.11 -0.13 0.08 -0.12 -0.01 0.00 -0.03 9 6 0.18 0.03 -0.10 -0.26 -0.01 -0.26 0.00 0.00 -0.03 10 6 -0.03 0.00 0.03 0.03 -0.10 -0.04 0.02 -0.06 -0.09 11 6 -0.03 0.00 0.03 -0.03 -0.10 0.04 -0.02 -0.06 0.09 12 1 0.09 0.00 0.09 -0.06 -0.03 0.01 0.02 0.03 0.06 13 1 -0.16 0.01 -0.14 -0.14 -0.06 -0.19 0.48 0.07 0.30 14 1 -0.17 -0.01 -0.14 0.14 -0.06 0.19 -0.47 0.07 -0.30 15 1 0.09 0.00 0.09 0.06 -0.03 0.00 -0.02 0.03 -0.06 16 1 0.25 0.03 -0.12 0.21 -0.14 0.35 0.04 -0.05 0.08 17 8 -0.27 0.23 0.28 0.04 0.05 -0.12 0.00 -0.01 -0.01 18 8 -0.27 -0.23 0.28 -0.04 0.05 0.13 0.00 -0.01 0.01 19 1 0.25 -0.03 -0.12 -0.21 -0.14 -0.35 -0.04 -0.05 -0.08 20 1 -0.06 0.00 -0.06 0.05 -0.07 0.00 0.08 -0.02 0.04 21 1 -0.10 0.02 0.09 0.07 -0.12 -0.07 0.15 -0.04 -0.24 22 1 -0.06 0.00 -0.06 -0.06 -0.07 0.00 -0.08 -0.02 -0.04 23 1 -0.10 -0.02 0.09 -0.07 -0.12 0.07 -0.15 -0.04 0.24 13 14 15 A A A Frequencies -- 547.1186 582.4379 583.4003 Red. masses -- 4.2446 4.6015 5.8865 Frc consts -- 0.7486 0.9197 1.1804 IR Inten -- 0.0082 10.6199 0.3088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 0.06 -0.05 -0.02 0.01 -0.01 0.32 -0.02 2 6 -0.02 -0.13 0.20 -0.01 -0.05 0.07 -0.15 0.03 0.16 3 6 0.02 -0.13 -0.20 0.01 -0.06 -0.07 -0.15 -0.03 0.16 4 6 0.13 -0.06 -0.06 0.05 -0.02 -0.01 -0.01 -0.32 -0.02 5 6 0.00 -0.06 0.06 0.20 0.11 -0.04 0.06 0.02 0.04 6 6 0.02 0.04 0.06 0.15 -0.10 -0.09 0.06 0.05 0.05 7 8 0.00 0.06 0.00 0.00 -0.11 0.00 -0.04 0.00 -0.02 8 6 -0.02 0.04 -0.06 -0.15 -0.10 0.09 0.06 -0.05 0.05 9 6 0.00 -0.06 -0.06 -0.20 0.11 0.04 0.06 -0.02 0.04 10 6 -0.03 0.16 0.13 -0.01 0.04 0.03 0.05 0.06 -0.20 11 6 0.03 0.16 -0.13 0.01 0.04 -0.03 0.05 -0.06 -0.20 12 1 0.06 -0.05 -0.10 0.08 -0.01 0.00 -0.04 0.31 -0.12 13 1 0.05 0.04 0.37 0.06 0.00 0.16 -0.06 -0.25 0.04 14 1 -0.05 0.04 -0.37 -0.06 0.00 -0.16 -0.06 0.25 0.04 15 1 -0.06 -0.05 0.10 -0.08 -0.01 0.00 -0.04 -0.31 -0.12 16 1 -0.08 -0.17 0.12 0.41 0.33 -0.13 0.09 -0.02 0.09 17 8 0.05 0.00 -0.07 -0.13 0.06 0.11 0.00 0.07 -0.02 18 8 -0.05 0.00 0.07 0.13 0.06 -0.11 0.00 -0.07 -0.02 19 1 0.08 -0.17 -0.12 -0.41 0.33 0.13 0.09 0.02 0.09 20 1 0.02 0.14 0.32 0.01 0.04 0.11 0.09 -0.03 0.06 21 1 0.15 0.09 -0.02 0.07 0.02 -0.04 0.14 -0.14 -0.19 22 1 -0.02 0.14 -0.32 -0.01 0.04 -0.11 0.09 0.03 0.06 23 1 -0.15 0.09 0.02 -0.07 0.02 0.04 0.14 0.14 -0.19 16 17 18 A A A Frequencies -- 624.6815 670.2696 711.8215 Red. masses -- 8.0382 1.2103 6.9530 Frc consts -- 1.8481 0.3204 2.0757 IR Inten -- 3.4206 44.4949 25.0123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 -0.01 0.01 0.02 0.01 -0.03 0.01 0.00 2 6 0.06 0.00 -0.01 -0.06 -0.01 -0.06 -0.06 -0.04 0.00 3 6 0.06 0.00 -0.01 -0.06 0.01 -0.06 0.06 -0.04 0.00 4 6 -0.02 0.10 -0.01 0.01 -0.02 0.01 0.03 0.01 0.00 5 6 0.00 0.04 -0.05 0.00 -0.01 -0.01 -0.12 0.32 0.13 6 6 0.04 0.32 0.07 0.00 0.02 -0.01 -0.08 -0.04 0.25 7 8 -0.19 0.00 0.10 -0.01 0.00 0.00 0.00 -0.10 0.00 8 6 0.04 -0.32 0.07 0.00 -0.02 -0.01 0.08 -0.04 -0.25 9 6 0.00 -0.04 -0.05 0.00 0.01 -0.01 0.13 0.32 -0.13 10 6 -0.02 -0.01 0.05 0.00 -0.01 0.02 -0.02 0.00 0.01 11 6 -0.02 0.01 0.05 0.00 0.01 0.02 0.02 0.00 -0.01 12 1 -0.19 -0.13 -0.09 0.38 0.10 0.26 0.23 0.06 0.13 13 1 -0.11 0.05 -0.11 0.37 0.08 0.32 -0.07 -0.01 0.01 14 1 -0.11 -0.05 -0.11 0.37 -0.08 0.32 0.07 -0.01 -0.01 15 1 -0.19 0.13 -0.09 0.38 -0.10 0.26 -0.23 0.06 -0.13 16 1 -0.28 -0.24 0.06 -0.13 -0.01 -0.06 0.08 0.27 0.27 17 8 0.08 0.33 -0.07 0.01 0.02 0.00 -0.09 -0.16 0.02 18 8 0.08 -0.33 -0.07 0.01 -0.02 0.00 0.09 -0.16 -0.02 19 1 -0.28 0.24 0.06 -0.13 0.01 -0.06 -0.07 0.27 -0.26 20 1 0.00 0.05 0.01 0.02 0.01 0.06 0.01 -0.01 0.10 21 1 -0.01 0.02 0.02 0.04 0.00 -0.03 0.06 -0.02 -0.06 22 1 0.00 -0.05 0.01 0.02 -0.01 0.06 -0.01 -0.01 -0.10 23 1 -0.01 -0.02 0.02 0.04 0.00 -0.03 -0.06 -0.02 0.06 19 20 21 A A A Frequencies -- 717.4192 755.3839 774.9860 Red. masses -- 4.7998 5.6298 1.1926 Frc consts -- 1.4555 1.8927 0.4220 IR Inten -- 13.6722 5.2629 12.8209 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.02 0.04 -0.01 0.01 -0.04 0.01 2 6 0.02 0.00 0.00 -0.07 -0.04 0.00 0.00 0.01 -0.02 3 6 0.02 0.00 0.00 0.07 -0.04 0.00 0.00 -0.01 -0.02 4 6 0.01 0.02 0.00 0.02 0.04 0.01 0.01 0.04 0.01 5 6 -0.05 0.00 -0.07 0.10 0.01 0.15 -0.01 0.02 0.00 6 6 0.25 -0.07 0.24 -0.31 0.03 -0.24 0.02 0.00 0.02 7 8 -0.08 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 0.25 0.07 0.24 0.31 0.03 0.24 0.02 0.00 0.02 9 6 -0.05 0.00 -0.07 -0.10 0.01 -0.15 -0.01 -0.02 0.00 10 6 -0.04 0.00 0.03 -0.05 -0.01 -0.03 -0.07 0.00 -0.03 11 6 -0.04 0.00 0.03 0.05 -0.01 0.03 -0.07 0.00 -0.03 12 1 0.01 -0.02 -0.01 0.26 0.09 0.11 -0.01 -0.04 0.01 13 1 -0.04 0.02 -0.03 0.09 0.02 0.16 0.04 0.07 0.05 14 1 -0.04 -0.02 -0.03 -0.09 0.02 -0.16 0.04 -0.07 0.05 15 1 0.01 0.02 -0.01 -0.26 0.09 -0.11 -0.01 0.04 0.01 16 1 -0.48 0.05 -0.28 0.29 0.04 0.21 0.37 -0.09 0.24 17 8 -0.07 -0.04 -0.04 0.06 -0.04 0.06 -0.01 0.00 0.00 18 8 -0.07 0.04 -0.04 -0.06 -0.04 -0.06 -0.01 0.00 0.00 19 1 -0.48 -0.05 -0.29 -0.29 0.04 -0.20 0.37 0.09 0.24 20 1 0.02 0.08 0.10 0.00 -0.04 0.15 0.13 0.26 0.22 21 1 0.03 -0.04 -0.02 0.05 0.00 -0.13 0.22 -0.24 -0.20 22 1 0.02 -0.08 0.10 0.00 -0.04 -0.15 0.13 -0.26 0.22 23 1 0.03 0.04 -0.02 -0.05 0.01 0.13 0.22 0.24 -0.20 22 23 24 A A A Frequencies -- 800.1172 812.8467 841.0527 Red. masses -- 1.6922 1.4713 2.3909 Frc consts -- 0.6383 0.5727 0.9965 IR Inten -- 0.1585 10.4912 2.1241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.01 0.04 0.04 0.00 0.01 0.09 -0.08 2 6 -0.10 -0.03 -0.04 0.04 -0.01 0.00 0.01 0.01 -0.07 3 6 0.10 -0.03 0.04 0.04 0.01 0.00 0.01 -0.01 -0.07 4 6 0.01 0.06 0.01 0.04 -0.04 0.00 0.01 -0.09 -0.08 5 6 -0.05 -0.05 -0.05 0.03 -0.01 0.01 -0.02 0.01 0.00 6 6 0.07 -0.01 0.01 -0.05 0.00 -0.04 0.02 0.00 0.01 7 8 0.00 0.03 0.00 0.01 0.00 0.02 0.01 0.00 -0.01 8 6 -0.07 -0.01 -0.01 -0.05 0.00 -0.04 0.02 0.00 0.01 9 6 0.05 -0.05 0.05 0.03 0.01 0.01 -0.02 -0.01 0.00 10 6 -0.02 -0.02 -0.03 -0.07 0.06 0.04 -0.02 0.14 0.14 11 6 0.02 -0.02 0.03 -0.07 -0.06 0.04 -0.03 -0.14 0.14 12 1 0.49 0.16 0.29 0.13 0.05 -0.05 -0.17 0.04 -0.38 13 1 0.16 0.02 0.18 -0.15 -0.05 -0.17 0.29 -0.02 0.11 14 1 -0.17 0.02 -0.19 -0.15 0.05 -0.17 0.29 0.02 0.11 15 1 -0.49 0.16 -0.29 0.14 -0.05 -0.04 -0.17 -0.04 -0.38 16 1 0.12 -0.12 0.08 -0.35 0.12 -0.25 0.22 -0.05 0.15 17 8 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 18 8 0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 19 1 -0.12 -0.12 -0.08 -0.34 -0.12 -0.25 0.22 0.05 0.15 20 1 0.01 -0.03 0.07 0.09 0.30 0.20 -0.09 0.09 0.04 21 1 0.05 -0.03 -0.10 0.16 -0.19 -0.08 -0.09 0.18 0.19 22 1 -0.01 -0.03 -0.07 0.08 -0.30 0.20 -0.09 -0.09 0.04 23 1 -0.05 -0.03 0.10 0.16 0.19 -0.08 -0.09 -0.18 0.19 25 26 27 A A A Frequencies -- 875.2664 897.7442 910.5634 Red. masses -- 1.5069 6.2243 3.8930 Frc consts -- 0.6801 2.9556 1.9018 IR Inten -- 18.0246 1.1012 59.3188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 0.03 -0.02 0.04 0.01 -0.11 0.09 2 6 0.05 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.03 0.03 3 6 -0.05 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.03 -0.03 4 6 0.00 0.04 0.03 0.03 0.02 0.04 -0.01 -0.11 -0.09 5 6 -0.05 0.01 -0.01 -0.23 0.03 0.26 0.03 0.02 -0.03 6 6 0.02 -0.03 -0.03 0.01 0.06 -0.05 0.01 -0.10 -0.02 7 8 0.00 0.07 0.00 0.26 0.00 -0.26 0.00 0.32 0.00 8 6 -0.02 -0.03 0.03 0.01 -0.06 -0.05 -0.01 -0.10 0.02 9 6 0.05 0.01 0.01 -0.23 -0.03 0.26 -0.02 0.02 0.03 10 6 0.01 -0.01 0.09 0.00 -0.02 -0.03 0.05 0.03 -0.10 11 6 -0.01 -0.01 -0.09 0.00 0.02 -0.03 -0.05 0.03 0.10 12 1 -0.07 0.02 -0.13 -0.25 -0.07 -0.08 -0.04 -0.11 0.22 13 1 0.02 -0.10 -0.11 0.11 0.06 0.11 -0.16 0.19 0.04 14 1 -0.02 -0.10 0.11 0.11 -0.06 0.11 0.16 0.19 -0.04 15 1 0.07 0.02 0.13 -0.25 0.07 -0.08 0.04 -0.11 -0.22 16 1 0.48 -0.14 0.33 -0.33 0.24 0.08 0.26 0.11 0.00 17 8 0.00 -0.01 0.00 0.05 0.07 -0.03 0.00 -0.10 0.00 18 8 0.00 -0.01 0.00 0.05 -0.07 -0.03 0.00 -0.10 0.00 19 1 -0.48 -0.14 -0.33 -0.33 -0.24 0.08 -0.26 0.11 0.00 20 1 -0.05 -0.11 0.04 0.03 0.05 -0.03 0.08 0.25 -0.28 21 1 -0.08 -0.08 0.21 0.02 -0.10 -0.01 0.01 0.17 -0.12 22 1 0.05 -0.11 -0.04 0.03 -0.05 -0.03 -0.08 0.25 0.28 23 1 0.08 -0.08 -0.21 0.02 0.10 -0.01 -0.01 0.17 0.12 28 29 30 A A A Frequencies -- 926.5863 946.5007 949.3919 Red. masses -- 2.0275 1.6688 1.3899 Frc consts -- 1.0256 0.8808 0.7381 IR Inten -- 35.3236 23.6761 1.0319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.05 0.01 -0.09 0.02 -0.05 -0.01 -0.07 2 6 -0.02 -0.03 -0.05 -0.05 0.03 -0.11 0.03 -0.02 0.05 3 6 0.02 -0.03 0.05 0.05 0.03 0.11 0.03 0.02 0.05 4 6 0.00 0.07 0.05 -0.01 -0.09 -0.02 -0.05 0.01 -0.07 5 6 0.07 0.00 -0.01 -0.01 0.01 0.01 -0.05 -0.01 0.01 6 6 -0.01 -0.04 0.02 0.00 0.01 0.00 0.00 0.01 0.01 7 8 0.00 0.16 0.00 0.00 -0.04 0.00 0.04 0.00 -0.04 8 6 0.01 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.01 0.01 9 6 -0.07 0.00 0.01 0.01 0.01 -0.01 -0.05 0.01 0.01 10 6 -0.03 -0.02 0.07 0.04 0.03 0.04 0.00 0.04 0.03 11 6 0.03 -0.02 -0.07 -0.04 0.03 -0.05 0.00 -0.04 0.02 12 1 -0.08 0.05 -0.19 -0.18 -0.11 -0.01 0.51 0.09 0.14 13 1 0.30 -0.11 0.12 0.46 0.14 0.35 -0.22 -0.10 -0.19 14 1 -0.30 -0.11 -0.12 -0.46 0.14 -0.35 -0.22 0.10 -0.19 15 1 0.08 0.05 0.19 0.18 -0.11 0.01 0.51 -0.09 0.14 16 1 -0.27 0.21 -0.32 0.06 -0.03 0.08 0.11 -0.14 0.18 17 8 0.00 -0.06 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 18 8 0.00 -0.06 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 19 1 0.27 0.21 0.32 -0.06 -0.03 -0.08 0.11 0.14 0.18 20 1 -0.05 -0.15 0.18 -0.01 0.07 -0.15 -0.03 -0.03 0.01 21 1 0.00 -0.12 0.08 -0.07 0.08 0.13 -0.01 0.17 -0.02 22 1 0.05 -0.15 -0.18 0.01 0.07 0.15 -0.03 0.03 0.01 23 1 0.00 -0.12 -0.08 0.07 0.08 -0.13 -0.01 -0.17 -0.02 31 32 33 A A A Frequencies -- 999.3105 1027.9760 1036.1386 Red. masses -- 2.0450 2.6922 2.1565 Frc consts -- 1.2032 1.6762 1.3641 IR Inten -- 3.3580 5.1361 7.1791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 -0.06 0.03 -0.13 0.05 0.07 -0.05 0.05 2 6 0.08 0.07 -0.06 -0.10 -0.10 0.06 0.04 0.03 -0.07 3 6 -0.08 0.07 0.06 -0.10 0.10 0.06 -0.04 0.03 0.08 4 6 0.06 -0.11 0.06 0.03 0.13 0.05 -0.07 -0.05 -0.05 5 6 0.03 -0.01 0.01 0.01 0.01 0.00 0.00 -0.02 -0.05 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.04 7 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.02 -0.04 9 6 -0.03 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.05 10 6 0.00 0.04 0.10 0.05 0.16 -0.07 -0.17 0.02 0.01 11 6 0.00 0.04 -0.10 0.05 -0.16 -0.07 0.17 0.02 -0.01 12 1 0.48 0.01 0.34 0.16 -0.16 -0.28 -0.10 -0.09 -0.04 13 1 -0.07 -0.02 -0.23 -0.01 -0.01 0.20 0.04 0.01 -0.09 14 1 0.07 -0.02 0.23 -0.01 0.02 0.20 -0.04 0.01 0.09 15 1 -0.47 0.01 -0.34 0.16 0.16 -0.28 0.10 -0.08 0.04 16 1 -0.11 0.06 -0.10 -0.02 0.07 -0.07 0.22 0.03 0.01 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.11 0.06 0.10 -0.02 -0.07 -0.07 -0.22 0.03 -0.01 20 1 -0.05 -0.01 0.02 0.05 0.35 -0.30 0.01 0.12 0.42 21 1 -0.04 0.06 0.13 -0.01 0.17 -0.02 0.23 -0.04 -0.35 22 1 0.05 -0.01 -0.02 0.05 -0.35 -0.30 -0.01 0.12 -0.42 23 1 0.04 0.06 -0.13 0.00 -0.17 -0.02 -0.23 -0.04 0.35 34 35 36 A A A Frequencies -- 1045.6449 1052.9235 1108.7987 Red. masses -- 1.1867 2.5406 1.6527 Frc consts -- 0.7645 1.6595 1.1972 IR Inten -- 8.4068 20.4557 1.6880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.02 -0.01 0.02 -0.05 0.02 0.04 2 6 0.00 0.01 0.00 0.02 0.01 -0.03 0.05 0.10 -0.03 3 6 0.00 -0.01 0.00 -0.02 0.01 0.03 0.05 -0.10 -0.03 4 6 -0.01 0.00 -0.02 -0.02 -0.01 -0.02 -0.05 -0.02 0.04 5 6 -0.03 0.05 0.02 -0.07 0.07 0.12 0.00 0.00 0.00 6 6 0.03 0.00 -0.01 0.10 -0.09 -0.14 0.00 0.00 0.00 7 8 -0.04 0.00 0.03 0.00 0.04 0.00 0.00 0.00 0.00 8 6 0.03 0.00 -0.01 -0.10 -0.09 0.14 0.00 0.00 0.00 9 6 -0.03 -0.05 0.02 0.07 0.07 -0.12 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 -0.05 0.01 0.00 0.01 0.10 -0.04 11 6 -0.01 0.01 0.01 0.05 0.01 0.00 0.01 -0.10 -0.04 12 1 0.09 0.01 0.01 -0.04 -0.02 0.02 -0.12 0.05 0.34 13 1 -0.03 0.02 -0.01 0.02 -0.02 -0.05 -0.15 0.46 0.07 14 1 -0.03 -0.02 -0.01 -0.02 -0.02 0.05 -0.15 -0.46 0.07 15 1 0.09 -0.01 0.01 0.04 -0.02 -0.02 -0.12 -0.05 0.34 16 1 0.30 0.56 -0.25 -0.53 -0.26 0.20 0.00 0.00 0.00 17 8 0.00 0.03 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 18 8 0.00 -0.03 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 19 1 0.30 -0.56 -0.25 0.53 -0.26 -0.20 0.00 0.00 0.00 20 1 -0.02 -0.06 0.04 0.00 0.06 0.12 0.01 0.13 -0.09 21 1 0.01 0.05 -0.03 0.07 -0.02 -0.10 0.01 0.25 -0.10 22 1 -0.02 0.06 0.04 0.00 0.06 -0.12 0.01 -0.13 -0.09 23 1 0.01 -0.05 -0.03 -0.07 -0.02 0.10 0.01 -0.25 -0.10 37 38 39 A A A Frequencies -- 1158.0664 1176.5289 1212.3822 Red. masses -- 1.0293 1.1281 1.1312 Frc consts -- 0.8133 0.9200 0.9797 IR Inten -- 0.5766 0.2067 3.5448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.04 0.04 0.03 0.04 -0.01 0.02 2 6 0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.01 -0.02 -0.01 3 6 0.01 0.01 -0.01 -0.01 -0.03 0.01 -0.01 0.02 -0.01 4 6 -0.02 0.00 -0.01 0.04 0.04 -0.03 0.04 0.01 0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 6 0.01 0.00 0.01 0.00 0.01 0.00 -0.04 0.01 -0.01 11 6 0.01 0.00 0.01 0.00 0.01 0.00 -0.04 -0.01 -0.01 12 1 -0.18 0.03 0.36 -0.30 0.05 0.45 -0.12 -0.03 0.05 13 1 0.16 -0.37 -0.14 0.16 -0.37 -0.14 0.09 -0.20 -0.06 14 1 0.16 0.37 -0.14 -0.16 -0.37 0.14 0.09 0.20 -0.06 15 1 -0.18 -0.03 0.36 0.30 0.05 -0.45 -0.12 0.03 0.06 16 1 0.06 0.04 -0.01 0.01 0.02 -0.01 -0.06 -0.03 0.02 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 0.06 -0.04 -0.01 -0.01 0.02 0.01 -0.06 0.03 0.02 20 1 0.06 0.31 -0.21 0.01 0.05 -0.03 -0.06 -0.18 0.18 21 1 -0.02 0.01 0.04 0.00 0.10 -0.04 0.12 0.44 -0.37 22 1 0.06 -0.31 -0.21 -0.01 0.05 0.03 -0.06 0.19 0.18 23 1 -0.02 -0.01 0.04 0.00 0.10 0.04 0.12 -0.45 -0.37 40 41 42 A A A Frequencies -- 1265.6723 1266.3048 1301.7834 Red. masses -- 7.1941 1.1005 1.8085 Frc consts -- 6.7900 1.0397 1.8057 IR Inten -- 285.0149 1.5503 6.2317 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 0.02 0.00 0.01 -0.04 -0.03 0.07 2 6 -0.03 0.01 0.01 0.00 0.00 -0.01 0.04 -0.03 -0.04 3 6 -0.03 -0.01 0.01 0.00 0.00 0.01 0.04 0.03 -0.04 4 6 0.04 0.01 -0.03 -0.02 0.00 -0.01 -0.04 0.03 0.07 5 6 0.12 0.06 -0.10 0.00 0.00 -0.01 -0.01 -0.02 -0.01 6 6 -0.28 0.17 0.29 0.00 0.00 0.00 -0.02 0.01 0.03 7 8 0.18 0.00 -0.19 0.00 0.00 0.00 0.01 0.00 -0.01 8 6 -0.28 -0.17 0.29 0.00 0.00 0.00 -0.02 -0.01 0.03 9 6 0.12 -0.06 -0.10 0.00 0.00 0.01 -0.01 0.02 -0.01 10 6 -0.02 -0.04 0.01 0.06 0.00 0.01 0.01 0.13 -0.06 11 6 -0.01 0.04 0.02 -0.06 0.00 -0.01 0.01 -0.13 -0.06 12 1 -0.05 -0.02 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 0.15 13 1 -0.01 0.03 0.05 -0.02 0.04 0.00 0.12 -0.20 -0.10 14 1 -0.01 -0.03 0.05 0.03 0.04 0.00 0.12 0.20 -0.10 15 1 -0.05 0.02 -0.01 0.00 -0.01 0.02 -0.02 0.02 0.15 16 1 0.19 0.25 -0.23 -0.01 -0.03 0.02 0.07 0.05 -0.04 17 8 0.03 -0.07 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.03 0.07 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 0.19 -0.25 -0.23 0.01 -0.04 -0.02 0.07 -0.04 -0.04 20 1 0.02 0.06 0.02 -0.08 -0.44 0.16 -0.09 -0.39 0.29 21 1 0.00 0.22 -0.12 0.05 0.47 -0.20 -0.06 -0.29 0.20 22 1 0.02 -0.03 0.03 0.08 -0.44 -0.15 -0.09 0.39 0.29 23 1 0.00 -0.26 -0.13 -0.05 0.47 0.20 -0.06 0.29 0.20 43 44 45 A A A Frequencies -- 1318.5430 1340.5690 1382.1269 Red. masses -- 1.8405 1.3605 1.5722 Frc consts -- 1.8853 1.4405 1.7695 IR Inten -- 2.3611 1.6259 2.1426 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 -0.02 -0.02 -0.05 -0.04 0.09 2 6 0.01 0.00 0.00 0.02 -0.03 -0.02 -0.02 0.06 0.00 3 6 -0.01 0.00 0.00 -0.02 -0.03 0.02 0.02 0.06 0.00 4 6 -0.01 0.00 0.00 -0.02 -0.02 0.02 0.05 -0.04 -0.09 5 6 -0.11 -0.07 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.02 -0.02 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 -0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.11 -0.07 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.09 -0.07 0.03 0.04 -0.08 11 6 0.00 0.00 0.00 -0.01 0.09 0.07 -0.03 0.04 0.08 12 1 0.00 0.00 -0.02 -0.15 -0.01 0.26 0.22 -0.05 -0.30 13 1 -0.02 0.03 0.00 -0.09 0.20 0.07 0.22 -0.43 -0.16 14 1 0.02 0.03 0.00 0.09 0.20 -0.07 -0.22 -0.43 0.16 15 1 0.00 0.00 0.02 0.15 -0.01 -0.26 -0.22 -0.05 0.30 16 1 0.21 0.59 -0.26 0.00 -0.01 0.01 0.01 0.00 0.01 17 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.21 0.59 0.26 0.00 -0.01 -0.01 -0.01 0.00 -0.01 20 1 -0.01 -0.05 0.02 -0.06 -0.34 0.24 0.00 -0.19 0.11 21 1 0.01 0.03 -0.02 -0.06 -0.35 0.20 -0.05 -0.14 0.08 22 1 0.01 -0.05 -0.02 0.06 -0.34 -0.24 0.00 -0.19 -0.11 23 1 -0.01 0.03 0.02 0.06 -0.35 -0.20 0.05 -0.14 -0.08 46 47 48 A A A Frequencies -- 1468.9430 1491.2313 1512.4846 Red. masses -- 2.3084 3.6178 1.0871 Frc consts -- 2.9347 4.7401 1.4652 IR Inten -- 20.9574 12.1958 6.9499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.15 -0.05 -0.05 0.03 0.01 -0.01 0.00 2 6 0.06 0.05 -0.06 -0.02 0.20 0.00 -0.02 0.01 0.01 3 6 0.06 -0.05 -0.06 -0.02 -0.20 0.00 0.02 0.01 -0.01 4 6 -0.10 -0.04 0.15 -0.05 0.05 0.03 -0.01 -0.01 0.00 5 6 -0.02 -0.11 -0.01 0.05 0.26 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 9 6 -0.02 0.11 -0.01 0.05 -0.26 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 -0.02 0.01 0.02 0.00 -0.01 0.04 0.04 11 6 0.01 0.05 -0.02 0.01 -0.02 0.00 0.01 0.04 -0.04 12 1 0.26 0.03 -0.44 0.26 -0.04 -0.19 -0.01 -0.01 0.01 13 1 0.15 -0.15 -0.15 0.24 -0.27 -0.16 0.01 -0.05 -0.01 14 1 0.15 0.15 -0.15 0.24 0.27 -0.16 -0.01 -0.05 0.01 15 1 0.26 -0.03 -0.44 0.26 0.04 -0.19 0.01 -0.01 -0.01 16 1 0.12 0.04 -0.09 -0.25 -0.06 0.17 0.00 0.00 0.00 17 8 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 18 8 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 19 1 0.12 -0.04 -0.09 -0.25 0.06 0.17 0.00 0.00 0.00 20 1 0.08 0.17 -0.10 -0.04 -0.03 -0.10 -0.24 -0.22 -0.40 21 1 -0.01 0.18 -0.11 0.05 -0.09 -0.01 0.35 -0.24 -0.22 22 1 0.07 -0.17 -0.10 -0.04 0.03 -0.10 0.24 -0.21 0.40 23 1 -0.01 -0.18 -0.11 0.05 0.09 0.00 -0.35 -0.24 0.22 49 50 51 A A A Frequencies -- 1533.5691 1605.5270 1642.3139 Red. masses -- 1.1224 5.9835 4.5310 Frc consts -- 1.5552 9.0874 7.2004 IR Inten -- 7.3442 1.8152 11.4421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.11 -0.13 -0.12 -0.18 0.10 0.18 2 6 0.01 -0.02 0.00 -0.12 0.31 0.09 0.19 -0.14 -0.17 3 6 0.01 0.02 0.00 -0.12 -0.31 0.09 -0.19 -0.14 0.17 4 6 -0.01 0.00 0.00 0.11 0.12 -0.11 0.18 0.10 -0.18 5 6 0.00 0.04 0.00 -0.01 -0.25 0.02 0.01 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 -0.04 0.00 -0.01 0.25 0.02 -0.01 0.00 0.00 10 6 0.01 -0.03 -0.05 0.00 0.04 -0.01 0.02 -0.01 -0.03 11 6 0.01 0.03 -0.05 0.00 -0.04 -0.01 -0.02 -0.01 0.03 12 1 0.00 0.00 0.00 0.03 -0.14 0.03 0.12 0.13 -0.22 13 1 0.00 0.00 0.01 0.15 -0.20 -0.07 -0.07 0.43 0.01 14 1 0.00 0.00 0.01 0.15 0.20 -0.07 0.07 0.43 -0.01 15 1 0.00 0.00 0.00 0.03 0.14 0.03 -0.12 0.13 0.22 16 1 -0.03 -0.01 0.03 0.10 0.03 -0.19 -0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 19 1 -0.03 0.01 0.03 0.10 -0.03 -0.19 0.02 -0.01 0.01 20 1 0.23 0.20 0.40 0.06 -0.03 0.29 -0.04 -0.01 -0.22 21 1 -0.35 0.23 0.23 -0.15 -0.02 0.16 0.09 -0.06 -0.08 22 1 0.24 -0.21 0.41 0.06 0.03 0.29 0.04 -0.01 0.22 23 1 -0.36 -0.23 0.23 -0.15 0.02 0.16 -0.09 -0.06 0.08 52 53 54 A A A Frequencies -- 1913.8610 1971.2352 3155.0821 Red. masses -- 12.8716 12.6706 1.0736 Frc consts -- 27.7782 29.0085 6.2969 IR Inten -- 586.3931 247.0444 10.7828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.02 -0.05 0.02 -0.03 -0.04 0.02 0.00 0.00 0.00 6 6 0.23 0.50 -0.17 0.20 0.53 -0.15 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 8 6 -0.23 0.50 0.17 0.20 -0.53 -0.15 0.00 0.00 0.00 9 6 0.02 -0.05 -0.02 -0.03 0.04 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 12 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 16 1 0.03 0.09 -0.04 0.06 0.11 -0.03 0.00 0.00 0.00 17 8 -0.13 -0.35 0.09 -0.12 -0.33 0.09 0.00 0.00 0.00 18 8 0.13 -0.35 -0.09 -0.12 0.33 0.09 0.00 0.00 0.00 19 1 -0.03 0.09 0.04 0.06 -0.11 -0.03 0.00 0.00 0.00 20 1 -0.01 0.02 -0.04 -0.01 -0.03 0.02 -0.13 0.04 0.03 21 1 0.02 -0.01 -0.02 -0.01 -0.01 0.01 0.47 0.21 0.46 22 1 0.01 0.02 0.04 -0.01 0.03 0.02 0.13 0.04 -0.03 23 1 -0.02 -0.01 0.02 -0.01 0.01 0.01 -0.47 0.21 -0.46 55 56 57 A A A Frequencies -- 3172.0795 3243.1575 3254.7655 Red. masses -- 1.0703 1.0922 1.0941 Frc consts -- 6.3453 6.7685 6.8289 IR Inten -- 26.4885 2.4292 7.4849 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 0.02 0.02 0.04 -0.06 0.02 0.01 0.06 -0.02 -0.01 11 6 0.02 -0.02 0.04 0.06 0.02 -0.01 0.06 0.02 -0.01 12 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 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 0.18 -0.06 -0.04 0.61 -0.25 -0.19 -0.61 0.25 0.19 21 1 -0.47 -0.20 -0.45 0.08 0.04 0.09 -0.11 -0.06 -0.13 22 1 0.18 0.06 -0.04 -0.62 -0.25 0.19 -0.60 -0.24 0.19 23 1 -0.46 0.20 -0.45 -0.08 0.04 -0.09 -0.11 0.06 -0.13 58 59 60 A A A Frequencies -- 3305.9828 3313.3034 3323.7499 Red. masses -- 1.0846 1.0877 1.0936 Frc consts -- 6.9844 7.0355 7.1178 IR Inten -- 0.0616 3.3305 15.0380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 2 6 0.02 0.02 -0.03 0.02 0.02 -0.02 -0.02 -0.02 0.03 3 6 -0.02 0.02 0.03 0.02 -0.02 -0.02 0.02 -0.01 -0.03 4 6 0.00 -0.03 0.00 0.01 0.05 0.01 -0.01 -0.05 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 0.00 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 -0.05 0.41 -0.05 -0.08 0.59 -0.07 -0.07 0.56 -0.06 13 1 -0.30 -0.28 0.40 -0.19 -0.18 0.26 0.22 0.20 -0.29 14 1 0.30 -0.28 -0.40 -0.19 0.18 0.26 -0.22 0.20 0.29 15 1 0.05 0.41 0.05 -0.08 -0.59 -0.07 0.07 0.56 0.06 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 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3333.2267 3425.8109 3440.2311 Red. masses -- 1.0975 1.0891 1.0997 Frc consts -- 7.1845 7.5310 7.6683 IR Inten -- 16.2041 1.1958 0.0237 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 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 -0.02 -0.04 0.05 0.02 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 -0.05 0.36 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.31 0.30 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.31 -0.30 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 -0.36 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 -0.22 0.42 0.52 -0.21 0.42 0.52 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 0.22 0.42 -0.52 -0.21 -0.42 0.52 20 1 -0.01 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 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 -- 1501.100292003.215652628.49261 X 1.00000 0.00000 -0.00152 Y 0.00000 1.00000 0.00000 Z 0.00152 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20228 0.90092 0.68661 2 imaginary frequencies ignored. Zero-point vibrational energy 480373.5 (Joules/Mol) 114.81201 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.08 183.66 203.69 249.77 262.23 (Kelvin) 326.67 502.36 564.44 573.50 725.19 787.18 838.00 839.38 898.78 964.37 1024.15 1032.20 1086.83 1115.03 1151.19 1169.50 1210.09 1259.31 1291.65 1310.10 1333.15 1361.80 1365.96 1437.78 1479.03 1490.77 1504.45 1514.92 1595.31 1666.20 1692.76 1744.35 1821.02 1821.93 1872.97 1897.09 1928.78 1988.57 2113.48 2145.55 2176.13 2206.46 2309.99 2362.92 2753.62 2836.16 4539.45 4563.91 4666.17 4682.88 4756.57 4767.10 4782.13 4795.76 4928.97 4949.72 Zero-point correction= 0.182965 (Hartree/Particle) Thermal correction to Energy= 0.192870 Thermal correction to Enthalpy= 0.193814 Thermal correction to Gibbs Free Energy= 0.147621 Sum of electronic and zero-point Energies= -612.491864 Sum of electronic and thermal Energies= -612.481959 Sum of electronic and thermal Enthalpies= -612.481015 Sum of electronic and thermal Free Energies= -612.527208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.028 39.902 97.222 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 119.250 33.940 25.336 Vibration 1 0.602 1.957 3.681 Vibration 2 0.611 1.926 2.981 Vibration 3 0.615 1.912 2.782 Vibration 4 0.627 1.875 2.396 Vibration 5 0.630 1.864 2.305 Vibration 6 0.651 1.800 1.902 Vibration 7 0.726 1.577 1.170 Vibration 8 0.760 1.487 0.991 Vibration 9 0.765 1.473 0.968 Vibration 10 0.859 1.241 0.648 Vibration 11 0.902 1.146 0.550 Vibration 12 0.939 1.069 0.481 Vibration 13 0.940 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.125696D-67 -67.900680 -156.347093 Total V=0 0.180722D+17 16.257011 37.433152 Vib (Bot) 0.133732D-81 -81.873764 -188.521309 Vib (Bot) 1 0.230998D+01 0.363608 0.837238 Vib (Bot) 2 0.159799D+01 0.203574 0.468747 Vib (Bot) 3 0.143563D+01 0.157042 0.361603 Vib (Bot) 4 0.115950D+01 0.064272 0.147993 Vib (Bot) 5 0.110113D+01 0.041839 0.096338 Vib (Bot) 6 0.868579D+00 -0.061191 -0.140897 Vib (Bot) 7 0.528695D+00 -0.276795 -0.637343 Vib (Bot) 8 0.456871D+00 -0.340206 -0.783354 Vib (Bot) 9 0.447610D+00 -0.349100 -0.803833 Vib (Bot) 10 0.324907D+00 -0.488241 -1.124217 Vib (Bot) 11 0.287627D+00 -0.541170 -1.246090 Vib (Bot) 12 0.260989D+00 -0.583378 -1.343277 Vib (Bot) 13 0.260307D+00 -0.584515 -1.345895 Vib (V=0) 0.192277D+03 2.283927 5.258936 Vib (V=0) 1 0.286347D+01 0.456893 1.052035 Vib (V=0) 2 0.217439D+01 0.337337 0.776747 Vib (V=0) 3 0.202021D+01 0.305396 0.703200 Vib (V=0) 4 0.176272D+01 0.246182 0.566856 Vib (V=0) 5 0.170933D+01 0.232827 0.536104 Vib (V=0) 6 0.150221D+01 0.176731 0.406939 Vib (V=0) 7 0.122768D+01 0.089085 0.205127 Vib (V=0) 8 0.117730D+01 0.070886 0.163221 Vib (V=0) 9 0.117108D+01 0.068588 0.157930 Vib (V=0) 10 0.109629D+01 0.039926 0.091934 Vib (V=0) 11 0.107683D+01 0.032146 0.074019 Vib (V=0) 12 0.106402D+01 0.026949 0.062051 Vib (V=0) 13 0.106370D+01 0.026820 0.061755 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100640D+07 6.002769 13.821885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010487625 -0.001195629 0.012625769 2 6 0.009068036 -0.005432815 -0.001822856 3 6 0.009100754 0.005469351 -0.001864559 4 6 -0.010519316 0.001163048 0.012655035 5 6 -0.004782807 -0.014329086 0.007633392 6 6 0.006807150 0.019430579 -0.010633213 7 8 -0.010222186 0.000010964 0.009400156 8 6 0.006817608 -0.019465892 -0.010618472 9 6 -0.004758034 0.014343971 0.007621376 10 6 0.006001839 -0.006542932 -0.008174919 11 6 0.005995904 0.006533221 -0.008141671 12 1 -0.000798113 0.009616522 -0.000707391 13 1 0.005428780 0.005048328 -0.007633435 14 1 0.005430219 -0.005045062 -0.007635546 15 1 -0.000811560 -0.009623281 -0.000689669 16 1 0.002567995 -0.007358400 -0.009873461 17 8 -0.006245500 -0.016142463 0.004729349 18 8 -0.006236746 0.016139459 0.004720640 19 1 0.002570036 0.007368456 -0.009876929 20 1 -0.007174337 0.004151588 0.003020534 21 1 0.004706676 0.003580023 0.006133242 22 1 -0.007165973 -0.004143987 0.003014863 23 1 0.004707201 -0.003575963 0.006117766 ------------------------------------------------------------------- Cartesian Forces: Max 0.019465892 RMS 0.008147439 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 --- -0.07839 -0.00062 0.00123 0.00395 0.00585 Eigenvalues --- 0.00661 0.00792 0.01164 0.01466 0.01813 Eigenvalues --- 0.02317 0.02399 0.03319 0.03767 0.03786 Eigenvalues --- 0.04086 0.04294 0.04847 0.04901 0.05095 Eigenvalues --- 0.05777 0.05866 0.06412 0.07352 0.08181 Eigenvalues --- 0.08971 0.09587 0.11122 0.11553 0.13003 Eigenvalues --- 0.15330 0.15468 0.15474 0.19390 0.19391 Eigenvalues --- 0.21949 0.22936 0.23393 0.25491 0.25836 Eigenvalues --- 0.27413 0.27963 0.38446 0.38607 0.46919 Eigenvalues --- 0.50624 0.54925 0.64323 0.65495 0.76516 Eigenvalues --- 0.79660 0.80378 0.84083 0.85473 0.94750 Eigenvalues --- 0.99126 1.04964 1.13990 1.17815 1.33649 Eigenvalues --- 1.35729 1.86807 1.96528 Eigenvalue 1 is -7.84D-02 should be greater than 0.000000 Eigenvector: X9 X5 X1 X4 Z9 1 0.38808 0.38800 -0.35879 -0.35871 0.32533 Z5 Z4 Z1 Y1 Y4 1 0.32532 -0.21086 -0.21076 -0.11296 0.11296 Eigenvalue 2 is -6.16D-04 should be greater than 0.000000 Eigenvector: Y22 Y20 Z18 Z17 X21 1 0.29991 0.29973 0.25587 -0.25585 0.21855 X23 X20 X22 Y13 Y14 1 -0.21839 0.18828 -0.18784 -0.17082 -0.17077 Quadratic step=4.613D-01 exceeds max=3.000D-01 adjusted using Lamda=-6.075D-03. Angle between NR and scaled steps= 14.88 degrees. Angle between quadratic step and forces= 65.64 degrees. Linear search not attempted -- first point. TrRot= -0.008750 -0.000008 -0.004315 0.000654 -0.001834 -0.000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.59386 -0.01049 0.00000 -0.00693 -0.01605 2.57782 Y1 2.57520 -0.00120 0.00000 -0.00505 -0.00507 2.57013 Z1 0.20191 0.01263 0.00000 0.00186 0.00229 0.20421 X2 4.34225 0.00907 0.00000 0.05927 0.05281 4.39506 Y2 1.31995 -0.00543 0.00000 -0.00200 -0.00203 1.31792 Z2 -1.23712 -0.00182 0.00000 -0.01269 -0.00893 -1.24604 X3 4.34211 0.00910 0.00000 0.05918 0.05271 4.39482 Y3 -1.32106 0.00547 0.00000 0.00192 0.00189 -1.31917 Z3 -1.23636 -0.00186 0.00000 -0.01285 -0.00909 -1.24545 X4 2.59340 -0.01052 0.00000 -0.00703 -0.01617 2.57723 Y4 -2.57537 0.00116 0.00000 0.00496 0.00494 -2.57043 Z4 0.20288 0.01266 0.00000 0.00185 0.00227 0.20515 X5 -0.72924 -0.00478 0.00000 0.01897 0.01409 -0.71514 Y5 -1.29757 -0.01433 0.00000 -0.03127 -0.03127 -1.32884 Z5 -2.15865 0.00763 0.00000 0.04397 0.03836 -2.12029 X6 -2.71719 0.00681 0.00000 -0.05308 -0.06108 -2.77827 Y6 -2.16270 0.01943 0.00000 0.00882 0.00882 -2.15388 Z6 -0.38755 -0.01063 0.00000 -0.02396 -0.03336 -0.42091 X7 -3.71725 -0.01022 0.00000 -0.10133 -0.11138 -3.82863 Y7 0.00016 0.00001 0.00000 0.00000 0.00001 0.00017 Z7 0.74226 0.00940 0.00000 -0.02894 -0.04026 0.70199 X8 -2.71700 0.00682 0.00000 -0.05294 -0.06092 -2.77792 Y8 2.16294 -0.01947 0.00000 -0.00891 -0.00890 2.15404 Z8 -0.38763 -0.01062 0.00000 -0.02387 -0.03326 -0.42089 X9 -0.72918 -0.00476 0.00000 0.01913 0.01427 -0.71491 Y9 1.29735 0.01434 0.00000 0.03134 0.03134 1.32868 Z9 -2.15875 0.00762 0.00000 0.04404 0.03843 -2.12032 X10 1.77946 0.00600 0.00000 0.06043 0.04665 1.82611 Y10 1.47326 -0.00654 0.00000 -0.00153 -0.00155 1.47172 Z10 2.72389 -0.00817 0.00000 0.01939 0.01845 2.74234 X11 1.77813 0.00600 0.00000 0.06072 0.04693 1.82506 Y11 -1.47251 0.00653 0.00000 0.00159 0.00157 -1.47094 Z11 2.72410 -0.00814 0.00000 0.01952 0.01857 2.74267 X12 2.34865 -0.00080 0.00000 0.02835 0.01959 2.36824 Y12 4.57827 0.00962 0.00000 0.02747 0.02745 4.60572 Z12 -0.01392 -0.00071 0.00000 0.02734 0.02739 0.01346 X13 5.38988 0.00543 0.00000 0.05628 0.05247 5.44234 Y13 2.31426 0.00505 0.00000 0.02669 0.02666 2.34093 Z13 -2.66064 -0.00763 0.00000 -0.03105 -0.02537 -2.68601 X14 5.38977 0.00543 0.00000 0.05608 0.05224 5.44201 Y14 -2.31638 -0.00505 0.00000 -0.02661 -0.02665 -2.34302 Z14 -2.65916 -0.00764 0.00000 -0.03139 -0.02572 -2.68487 X15 2.34806 -0.00081 0.00000 0.02792 0.01912 2.36718 Y15 -4.57846 -0.00962 0.00000 -0.02755 -0.02757 -4.60603 Z15 -0.01257 -0.00069 0.00000 0.02761 0.02765 0.01508 X16 -0.14375 0.00257 0.00000 -0.04558 -0.04758 -0.19133 Y16 -2.49567 -0.00736 0.00000 -0.02887 -0.02887 -2.52454 Z16 -3.66176 -0.00987 0.00000 -0.02565 -0.03030 -3.69206 X17 -3.43404 -0.00625 0.00000 -0.06775 -0.07672 -3.51076 Y17 -4.23116 -0.01614 0.00000 -0.00797 -0.00796 -4.23912 Z17 0.13638 0.00473 0.00000 -0.02453 -0.03527 0.10111 X18 -3.43360 -0.00624 0.00000 -0.06758 -0.07650 -3.51010 Y18 4.23148 0.01614 0.00000 0.00792 0.00793 4.23940 Z18 0.13633 0.00472 0.00000 -0.02452 -0.03525 0.10107 X19 -0.14378 0.00257 0.00000 -0.04546 -0.04744 -0.19121 Y19 2.49510 0.00737 0.00000 0.02910 0.02909 2.52420 Z19 -3.66215 -0.00988 0.00000 -0.02547 -0.03012 -3.69227 X20 -0.01897 -0.00717 0.00000 0.04021 0.02532 0.00635 Y20 2.22702 0.00415 0.00000 0.00888 0.00887 2.23589 Z20 3.31949 0.00302 0.00000 0.03307 0.02879 3.34828 X21 3.15721 0.00471 0.00000 0.06165 0.04533 3.20254 Y21 2.12384 0.00358 0.00000 0.03289 0.03286 2.15671 Z21 4.09526 0.00613 0.00000 0.03628 0.03786 4.13312 X22 -0.02149 -0.00717 0.00000 0.04087 0.02596 0.00447 Y22 -2.22453 -0.00414 0.00000 -0.00918 -0.00919 -2.23372 Z22 3.31836 0.00301 0.00000 0.03380 0.02952 3.34788 X23 3.15388 0.00471 0.00000 0.06270 0.04635 3.20022 Y23 -2.12422 -0.00358 0.00000 -0.03234 -0.03237 -2.15660 Z23 4.09700 0.00612 0.00000 0.03579 0.03737 4.13436 Item Value Threshold Converged? Maximum Force 0.019466 0.000450 NO RMS Force 0.008147 0.000300 NO Maximum Displacement 0.111382 0.001800 NO RMS Displacement 0.035557 0.001200 NO Predicted change in Energy=-4.691549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31G(d)|C10H10O3|SL4911|01 -Dec-2013|0||# freq rb3lyp/6-31g(d) geom=connectivity||TS_Exo_B3LYP_Fr eq||0,1|C,1.37261306,1.36273717,0.1068481|C,2.29781913,0.69848612,-0.6 5465395|C,2.29774813,-0.69907599,-0.65425095|C,1.37236706,-1.36282804, 0.1073571|C,-0.38589607,-0.68664399,-1.14230599|C,-1.43787515,-1.14445 102,-0.20508392|O,-1.96708419,0.00008406,0.39278513|C,-1.43777415,1.14 458115,-0.20512492|C,-0.38586607,0.68652611,-1.14236199|C,0.94164703,0 .77961812,1.4414192|C,0.94094803,-0.779219,1.4415342|H,1.24285005,2.42 271525,-0.0073669|H,2.85219918,1.22465616,-1.40795001|H,2.85214417,-1. 22577503,-1.40716601|H,1.24254205,-2.42281512,-0.0066529|H,-0.07607005 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 16 minutes 4.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 13:57:21 2013.