Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6488. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO\EXO-p roduct-frequencycalc-631Gd.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=-5,75=-5,140=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.3738 -0.8147 0. C -1.37374 0.52733 0.00021 H -2.14714 -1.45192 -0.39834 H -2.14703 1.16474 -0.39793 C -0.08085 -0.91609 2.10653 H 0.83142 -1.31004 2.58973 H -0.93623 -1.30373 2.68612 C -0.08077 0.62796 2.10677 H -0.9361 1.0155 2.68649 H 0.83155 1.02166 2.59008 C 2.94318 -0.14401 1.04637 C 1.06782 0.6347 -0.14816 C 1.06776 -0.92225 -0.14838 H 2.78954 -0.14414 2.13495 H 1.12274 -1.37382 -1.15749 H 3.99247 -0.14401 0.71592 C -0.15689 1.15859 0.65173 H -0.18224 2.26537 0.6404 C -0.15701 -1.44627 0.65133 H -0.18245 -2.55305 0.63966 O 2.31288 -1.3038 0.47455 O 2.31298 1.01599 0.47485 H 1.12282 1.08657 -1.15714 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 -1.373802 -0.814696 0.000000 2 6 0 -1.373745 0.527326 0.000210 3 1 0 -2.147137 -1.451915 -0.398342 4 1 0 -2.147025 1.164736 -0.397933 5 6 0 -0.080851 -0.916092 2.106532 6 1 0 0.831424 -1.310042 2.589728 7 1 0 -0.936227 -1.303727 2.686120 8 6 0 -0.080772 0.627956 2.106769 9 1 0 -0.936101 1.015501 2.686486 10 1 0 0.831549 1.021664 2.590075 11 6 0 2.943179 -0.144009 1.046368 12 6 0 1.067822 0.634705 -0.148157 13 6 0 1.067763 -0.922245 -0.148381 14 1 0 2.789540 -0.144145 2.134951 15 1 0 1.122745 -1.373825 -1.157492 16 1 0 3.992471 -0.144012 0.715917 17 6 0 -0.156892 1.158587 0.651735 18 1 0 -0.182236 2.265372 0.640400 19 6 0 -0.157007 -1.446266 0.651334 20 1 0 -0.182449 -2.553046 0.639656 21 8 0 2.312881 -1.303804 0.474552 22 8 0 2.312985 1.015990 0.474853 23 1 0 1.122815 1.086571 -1.157139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342023 0.000000 3 H 1.078319 2.162031 0.000000 4 H 2.162031 1.078319 2.616651 0.000000 5 C 2.473758 2.862101 3.291055 3.856328 0.000000 6 H 3.437307 3.865786 4.221436 4.890993 1.104953 7 H 2.765115 3.279983 3.316952 4.131674 1.103562 8 C 2.862105 2.473761 3.856334 3.291059 1.544048 9 H 3.280002 2.765127 4.131697 3.316964 2.190628 10 H 3.865784 3.437309 4.890993 4.221442 2.195721 11 C 4.492330 4.492323 5.450608 5.450596 3.296183 12 C 2.843280 2.448426 3.840903 3.267807 2.967835 13 C 2.448432 2.843289 3.267815 3.840915 2.530610 14 H 4.726635 4.726620 5.700757 5.700733 2.972517 15 H 2.808052 3.344713 3.357757 4.208636 3.508848 16 H 5.455203 5.455199 6.375498 6.375492 4.372857 17 C 2.408210 1.517796 3.446514 2.249994 2.535056 18 H 3.364040 2.202349 4.331057 2.479906 3.504503 19 C 1.517796 2.408211 2.249993 3.446515 1.550641 20 H 2.202349 3.364040 2.479905 4.331057 2.200379 21 O 3.749141 4.143579 4.547048 5.171623 2.922950 22 O 4.143585 3.749140 5.171626 4.547040 3.482208 23 H 3.344680 2.808028 4.208595 3.357732 4.013854 6 7 8 9 10 6 H 0.000000 7 H 1.770289 0.000000 8 C 2.195720 2.190628 0.000000 9 H 2.922611 2.319228 1.103563 0.000000 10 H 2.331707 2.922619 1.104953 1.770288 0.000000 11 C 2.863757 4.368469 3.296158 4.368439 2.863705 12 C 3.366592 3.975784 2.530613 3.492265 2.775514 13 C 2.775515 3.492262 2.967820 3.975776 3.366559 14 H 2.323867 3.940782 2.972478 3.940732 2.323785 15 H 3.759068 4.360921 4.013848 4.972312 4.457289 16 H 3.855258 5.433112 4.372838 5.433087 3.855217 17 C 3.290398 3.287716 1.550641 2.183541 2.180121 18 H 4.196543 4.182337 2.200378 2.513356 2.525035 19 C 2.180121 2.183541 2.535054 3.287724 3.290386 20 H 2.525031 2.513363 3.504501 4.182347 4.196532 21 O 2.582388 3.930361 3.482155 4.563739 3.475282 22 O 3.475363 4.563788 2.922977 3.930379 2.582412 23 H 4.457318 4.972306 3.508853 4.360922 3.759078 11 12 13 14 15 11 C 0.000000 12 C 2.355896 0.000000 13 C 2.355899 1.556950 0.000000 14 H 1.099372 2.963697 2.963708 0.000000 15 H 3.111820 2.248547 1.106911 3.889795 0.000000 16 H 1.100096 3.147474 3.147472 1.860296 3.641076 17 C 3.385695 1.553771 2.543585 3.546619 3.365098 18 H 3.967133 2.200805 3.513627 4.107421 4.263701 19 C 3.385717 2.543587 1.553771 3.546658 2.216950 20 H 3.967169 3.513628 2.200805 4.107485 2.514723 21 O 1.438532 2.386578 1.443590 2.080610 2.021112 22 O 1.438531 1.443589 2.386577 2.080612 3.129287 23 H 3.111832 1.106912 2.248548 3.889794 2.460396 16 17 18 19 20 16 H 0.000000 17 C 4.349494 0.000000 18 H 4.820685 1.107134 0.000000 19 C 4.349507 2.604853 3.711740 0.000000 20 H 4.820708 3.711740 4.818418 1.107134 0.000000 21 O 2.055334 3.492069 4.357996 2.480302 2.795450 22 O 2.055332 2.480305 2.795440 3.492093 4.358023 23 H 3.641099 2.216949 2.514732 3.365084 4.263684 21 22 23 21 O 0.000000 22 O 2.319794 0.000000 23 H 3.129308 2.021109 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.021367 -0.670977 -0.663088 2 6 0 -2.021356 0.671045 -0.663047 3 1 0 -2.800347 -1.308273 -1.050151 4 1 0 -2.800324 1.308379 -1.050070 5 6 0 -0.698153 -0.772064 1.424581 6 1 0 0.221014 -1.165922 1.894613 7 1 0 -1.545062 -1.159656 2.016499 8 6 0 -0.698126 0.771984 1.424624 9 1 0 -1.545015 1.159572 2.016574 10 1 0 0.221060 1.165784 1.894667 11 6 0 2.310238 -0.000009 0.320797 12 6 0 0.417812 0.778490 -0.846641 13 6 0 0.417806 -0.778460 -0.846670 14 1 0 2.172322 -0.000014 1.411484 15 1 0 0.458238 -1.230164 -1.856413 16 1 0 3.354652 -0.000017 -0.024760 17 6 0 -0.795252 1.302430 -0.029226 18 1 0 -0.820797 2.409213 -0.040332 19 6 0 -0.795278 -1.302423 -0.029300 20 1 0 -0.820846 -2.409205 -0.040472 21 8 0 1.671797 -1.159898 -0.241720 22 8 0 1.671820 1.159896 -0.241710 23 1 0 0.458224 1.230232 -1.856368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9962006 1.1829124 1.0794727 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8824275644 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= 189 RedAO= T EigKep= 7.03D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.580170803 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.77D+01 3.98D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D+01 8.12D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 4.02D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-04 2.62D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.61D-07 9.04D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-10 2.12D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-13 5.63D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 88.29 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14765 -19.14765 -10.27769 -10.24086 -10.24068 Alpha occ. eigenvalues -- -10.19385 -10.19382 -10.18538 -10.18456 -10.18350 Alpha occ. eigenvalues -- -10.18331 -1.06627 -0.98035 -0.86147 -0.74900 Alpha occ. eigenvalues -- -0.74802 -0.74026 -0.63789 -0.61411 -0.59080 Alpha occ. eigenvalues -- -0.58676 -0.52510 -0.50683 -0.49470 -0.47920 Alpha occ. eigenvalues -- -0.44874 -0.43146 -0.42912 -0.40644 -0.40322 Alpha occ. eigenvalues -- -0.39686 -0.38483 -0.37265 -0.35252 -0.32877 Alpha occ. eigenvalues -- -0.32243 -0.30244 -0.30192 -0.26047 -0.25984 Alpha occ. eigenvalues -- -0.23656 Alpha virt. eigenvalues -- 0.01189 0.07723 0.09608 0.10961 0.12296 Alpha virt. eigenvalues -- 0.13099 0.13849 0.14158 0.15468 0.17122 Alpha virt. eigenvalues -- 0.17127 0.17199 0.19808 0.20097 0.21021 Alpha virt. eigenvalues -- 0.21196 0.22367 0.22619 0.24154 0.24182 Alpha virt. eigenvalues -- 0.25304 0.28003 0.31554 0.34429 0.39522 Alpha virt. eigenvalues -- 0.42315 0.48554 0.49962 0.51428 0.53226 Alpha virt. eigenvalues -- 0.54710 0.55668 0.56245 0.59261 0.59901 Alpha virt. eigenvalues -- 0.60461 0.62300 0.63953 0.64078 0.66193 Alpha virt. eigenvalues -- 0.67640 0.67887 0.71018 0.71285 0.76778 Alpha virt. eigenvalues -- 0.79035 0.80528 0.80957 0.82985 0.83032 Alpha virt. eigenvalues -- 0.83975 0.84454 0.85253 0.85999 0.86536 Alpha virt. eigenvalues -- 0.88041 0.89754 0.91247 0.91356 0.93123 Alpha virt. eigenvalues -- 0.93544 0.94208 0.96125 1.02640 1.03843 Alpha virt. eigenvalues -- 1.07442 1.10504 1.11037 1.16056 1.17543 Alpha virt. eigenvalues -- 1.20468 1.22213 1.25671 1.30678 1.33229 Alpha virt. eigenvalues -- 1.37413 1.39407 1.49044 1.49879 1.53779 Alpha virt. eigenvalues -- 1.58092 1.58840 1.63513 1.64197 1.67775 Alpha virt. eigenvalues -- 1.69760 1.71901 1.72678 1.76052 1.77729 Alpha virt. eigenvalues -- 1.79338 1.82275 1.82764 1.86541 1.89782 Alpha virt. eigenvalues -- 1.92391 1.93318 1.96551 1.99081 2.00899 Alpha virt. eigenvalues -- 2.02432 2.04799 2.05125 2.07029 2.10044 Alpha virt. eigenvalues -- 2.11619 2.12540 2.18652 2.19826 2.20479 Alpha virt. eigenvalues -- 2.23321 2.25287 2.30793 2.34955 2.37143 Alpha virt. eigenvalues -- 2.38355 2.40896 2.42982 2.43583 2.44863 Alpha virt. eigenvalues -- 2.47321 2.53237 2.57588 2.60912 2.66296 Alpha virt. eigenvalues -- 2.66693 2.69643 2.69674 2.72951 2.77377 Alpha virt. eigenvalues -- 2.79153 2.82400 2.87152 2.89475 2.91068 Alpha virt. eigenvalues -- 2.99922 3.15482 4.00130 4.17087 4.18088 Alpha virt. eigenvalues -- 4.26518 4.28110 4.41315 4.42726 4.55474 Alpha virt. eigenvalues -- 4.56521 4.70922 5.02797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983510 0.652893 0.367390 -0.047102 -0.027123 0.005201 2 C 0.652893 4.983513 -0.047102 0.367390 -0.033990 0.000930 3 H 0.367390 -0.047102 0.592925 -0.006088 0.003722 -0.000203 4 H -0.047102 0.367390 -0.006088 0.592925 -0.000183 0.000021 5 C -0.027123 -0.033990 0.003722 -0.000183 5.091265 0.360351 6 H 0.005201 0.000930 -0.000203 0.000021 0.360351 0.592018 7 H -0.004650 0.002047 0.000532 -0.000009 0.368169 -0.035520 8 C -0.033990 -0.027122 -0.000183 0.003722 0.356201 -0.033960 9 H 0.002047 -0.004650 -0.000009 0.000532 -0.031260 0.004329 10 H 0.000930 0.005201 0.000021 -0.000203 -0.033960 -0.010774 11 C -0.000137 -0.000137 0.000001 0.000001 0.000672 -0.000770 12 C -0.016923 -0.036463 -0.000003 0.002535 -0.024052 0.002716 13 C -0.036463 -0.016923 0.002535 -0.000003 -0.025183 -0.010138 14 H -0.000099 -0.000099 0.000000 0.000000 -0.000802 0.000075 15 H 0.001992 0.001193 0.000254 0.000005 0.005600 0.000248 16 H 0.000015 0.000015 0.000000 0.000000 0.000134 0.000135 17 C -0.049663 0.343445 0.005336 -0.044085 -0.040078 0.001457 18 H 0.006461 -0.033941 -0.000115 -0.006155 0.005112 -0.000134 19 C 0.343449 -0.049664 -0.044085 0.005336 0.345125 -0.033090 20 H -0.033941 0.006461 -0.006155 -0.000115 -0.040281 -0.001175 21 O 0.002646 0.000862 -0.000059 0.000003 -0.002270 0.010515 22 O 0.000862 0.002646 0.000003 -0.000059 0.000972 -0.000425 23 H 0.001193 0.001992 0.000005 0.000255 0.000041 -0.000033 7 8 9 10 11 12 1 C -0.004650 -0.033990 0.002047 0.000930 -0.000137 -0.016923 2 C 0.002047 -0.027122 -0.004650 0.005201 -0.000137 -0.036463 3 H 0.000532 -0.000183 -0.000009 0.000021 0.000001 -0.000003 4 H -0.000009 0.003722 0.000532 -0.000203 0.000001 0.002535 5 C 0.368169 0.356201 -0.031260 -0.033960 0.000672 -0.024052 6 H -0.035520 -0.033960 0.004329 -0.010774 -0.000770 0.002716 7 H 0.593946 -0.031260 -0.011384 0.004329 0.000021 0.000184 8 C -0.031260 5.091266 0.368169 0.360350 0.000672 -0.025182 9 H -0.011384 0.368169 0.593945 -0.035520 0.000021 0.004407 10 H 0.004329 0.360350 -0.035520 0.592021 -0.000770 -0.010138 11 C 0.000021 0.000672 0.000021 -0.000770 4.658666 -0.053440 12 C 0.000184 -0.025182 0.004407 -0.010138 -0.053440 4.900121 13 C 0.004407 -0.024053 0.000184 0.002716 -0.053441 0.326202 14 H -0.000009 -0.000802 -0.000009 0.000076 0.348917 0.002746 15 H -0.000132 0.000041 0.000008 -0.000033 0.005708 -0.034496 16 H -0.000001 0.000134 -0.000001 0.000135 0.371236 0.002477 17 C 0.001703 0.345125 -0.030240 -0.033091 0.001006 0.345125 18 H -0.000147 -0.040281 -0.002441 -0.001175 -0.000358 -0.035521 19 C -0.030241 -0.040078 0.001704 0.001457 0.001007 -0.046057 20 H -0.002441 0.005112 -0.000147 -0.000134 -0.000358 0.005100 21 O 0.000196 0.000972 -0.000017 -0.000426 0.254162 -0.030755 22 O -0.000017 -0.002270 0.000196 0.010515 0.254162 0.218281 23 H 0.000008 0.005600 -0.000132 0.000248 0.005709 0.374679 13 14 15 16 17 18 1 C -0.036463 -0.000099 0.001992 0.000015 -0.049663 0.006461 2 C -0.016923 -0.000099 0.001193 0.000015 0.343445 -0.033941 3 H 0.002535 0.000000 0.000254 0.000000 0.005336 -0.000115 4 H -0.000003 0.000000 0.000005 0.000000 -0.044085 -0.006155 5 C -0.025183 -0.000802 0.005600 0.000134 -0.040078 0.005112 6 H -0.010138 0.000075 0.000248 0.000135 0.001457 -0.000134 7 H 0.004407 -0.000009 -0.000132 -0.000001 0.001703 -0.000147 8 C -0.024053 -0.000802 0.000041 0.000134 0.345125 -0.040281 9 H 0.000184 -0.000009 0.000008 -0.000001 -0.030240 -0.002441 10 H 0.002716 0.000076 -0.000033 0.000135 -0.033091 -0.001175 11 C -0.053441 0.348917 0.005708 0.371236 0.001006 -0.000358 12 C 0.326202 0.002746 -0.034496 0.002477 0.345125 -0.035521 13 C 4.900123 0.002747 0.374679 0.002477 -0.046057 0.005100 14 H 0.002747 0.680108 -0.000559 -0.062997 0.002357 0.000069 15 H 0.374679 -0.000559 0.609400 0.000256 0.003112 -0.000131 16 H 0.002477 -0.062997 0.000256 0.608926 -0.000406 -0.000002 17 C -0.046057 0.002357 0.003112 -0.000406 5.067610 0.369564 18 H 0.005100 0.000069 -0.000131 -0.000002 0.369564 0.608556 19 C 0.345124 0.002357 -0.057492 -0.000406 0.008922 -0.000026 20 H -0.035521 0.000069 -0.004849 -0.000002 -0.000026 0.000001 21 O 0.218281 -0.051678 -0.044556 -0.035165 -0.001104 -0.000069 22 O -0.030755 -0.051678 0.002506 -0.035165 -0.046938 0.000889 23 H -0.034496 -0.000559 -0.005295 0.000256 -0.057492 -0.004848 19 20 21 22 23 1 C 0.343449 -0.033941 0.002646 0.000862 0.001193 2 C -0.049664 0.006461 0.000862 0.002646 0.001992 3 H -0.044085 -0.006155 -0.000059 0.000003 0.000005 4 H 0.005336 -0.000115 0.000003 -0.000059 0.000255 5 C 0.345125 -0.040281 -0.002270 0.000972 0.000041 6 H -0.033090 -0.001175 0.010515 -0.000425 -0.000033 7 H -0.030241 -0.002441 0.000196 -0.000017 0.000008 8 C -0.040078 0.005112 0.000972 -0.002270 0.005600 9 H 0.001704 -0.000147 -0.000017 0.000196 -0.000132 10 H 0.001457 -0.000134 -0.000426 0.010515 0.000248 11 C 0.001007 -0.000358 0.254162 0.254162 0.005709 12 C -0.046057 0.005100 -0.030755 0.218281 0.374679 13 C 0.345124 -0.035521 0.218281 -0.030755 -0.034496 14 H 0.002357 0.000069 -0.051678 -0.051678 -0.000559 15 H -0.057492 -0.004849 -0.044556 0.002506 -0.005295 16 H -0.000406 -0.000002 -0.035165 -0.035165 0.000256 17 C 0.008922 -0.000026 -0.001104 -0.046938 -0.057492 18 H -0.000026 0.000001 -0.000069 0.000889 -0.004848 19 C 5.067608 0.369564 -0.046939 -0.001104 0.003112 20 H 0.369564 0.608556 0.000889 -0.000069 -0.000131 21 O -0.046939 0.000889 8.287645 -0.044956 0.002506 22 O -0.001104 -0.000069 -0.044956 8.287642 -0.044556 23 H 0.003112 -0.000131 0.002506 -0.044556 0.609399 Mulliken charges: 1 1 C -0.118499 2 C -0.118499 3 H 0.131278 4 H 0.131278 5 C -0.278181 6 H 0.148227 7 H 0.140269 8 C -0.278184 9 H 0.140270 10 H 0.148226 11 C 0.207450 12 C 0.128457 13 C 0.128457 14 H 0.129769 15 H 0.142539 16 H 0.147949 17 C -0.145583 18 H 0.129594 19 C -0.145583 20 H 0.129593 21 O -0.520684 22 O -0.520683 23 H 0.142539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012780 2 C 0.012780 5 C 0.010315 8 C 0.010312 11 C 0.485168 12 C 0.270996 13 C 0.270996 17 C -0.015989 19 C -0.015990 21 O -0.520684 22 O -0.520683 APT charges: 1 1 C -0.031103 2 C -0.031103 3 H 0.010016 4 H 0.010016 5 C 0.076833 6 H -0.025879 7 H -0.041074 8 C 0.076833 9 H -0.041074 10 H -0.025881 11 C 0.800007 12 C 0.431542 13 C 0.431539 14 H -0.088290 15 H -0.065034 16 H -0.066328 17 C 0.049450 18 H -0.047225 19 C 0.049452 20 H -0.047225 21 O -0.680219 22 O -0.680220 23 H -0.065032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021087 2 C -0.021088 5 C 0.009880 8 C 0.009878 11 C 0.645389 12 C 0.366510 13 C 0.366505 17 C 0.002225 19 C 0.002226 21 O -0.680219 22 O -0.680220 Electronic spatial extent (au): = 1326.5741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3268 Y= 0.0000 Z= 0.0737 Tot= 1.3289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4437 YY= -66.7593 ZZ= -63.3288 XY= -0.0001 XZ= 1.9209 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4002 YY= -1.9154 ZZ= 1.5151 XY= -0.0001 XZ= 1.9209 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.5198 YYY= 0.0003 ZZZ= -2.5215 XYY= -9.5997 XXY= -0.0003 XXZ= 1.4969 XZZ= 6.6331 YZZ= -0.0001 YYZ= -2.7125 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4601 YYYY= -451.2394 ZZZZ= -382.9446 XXXY= -0.0009 XXXZ= 14.8938 YYYX= -0.0004 YYYZ= 0.0001 ZZZX= -8.2409 ZZZY= 0.0003 XXYY= -234.5798 XXZZ= -209.4124 YYZZ= -136.5633 XXYZ= 0.0002 YYXZ= 4.0847 ZZXY= 0.0003 N-N= 6.748824275644D+02 E-N=-2.514933433837D+03 KE= 4.958004956832D+02 Exact polarizability: 96.473 0.000 88.864 5.614 0.000 79.533 Approx polarizability: 132.232 0.000 145.337 9.807 0.001 115.137 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 --- -0.0009 -0.0008 -0.0005 28.7880 44.0680 69.7400 Low frequencies --- 145.0346 198.3632 240.4833 Diagonal vibrational polarizability: 11.3785979 3.6282817 8.2865961 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 -- 141.6150 197.3019 240.4295 Red. masses -- 5.2411 2.3716 3.8894 Frc consts -- 0.0619 0.0544 0.1325 IR Inten -- 0.0219 7.2443 4.2350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.06 0.00 0.00 0.04 -0.09 0.00 0.07 2 6 0.02 0.07 0.06 0.00 0.00 0.04 -0.09 0.00 0.07 3 1 -0.05 0.14 -0.12 -0.03 0.00 0.09 -0.23 0.00 0.34 4 1 0.05 0.14 0.12 -0.03 0.00 0.09 -0.23 0.00 0.34 5 6 -0.09 -0.15 -0.04 0.05 0.00 -0.01 0.17 0.00 -0.13 6 1 -0.14 -0.26 -0.03 0.05 -0.01 -0.01 0.21 -0.01 -0.24 7 1 -0.16 -0.09 -0.11 0.06 0.01 0.00 0.23 0.01 -0.04 8 6 0.09 -0.15 0.04 0.05 0.00 -0.01 0.17 0.00 -0.13 9 1 0.16 -0.09 0.11 0.06 -0.01 0.00 0.23 -0.01 -0.04 10 1 0.14 -0.26 0.03 0.05 0.01 -0.01 0.21 0.01 -0.24 11 6 0.00 0.16 0.00 -0.20 0.00 0.21 -0.01 0.00 0.06 12 6 -0.02 -0.03 -0.05 0.00 0.00 -0.04 0.02 0.00 -0.07 13 6 0.02 -0.03 0.05 0.00 0.00 -0.04 0.02 0.00 -0.07 14 1 0.00 0.41 0.00 -0.65 0.00 0.15 0.14 0.00 0.08 15 1 0.19 -0.08 0.07 -0.01 -0.02 -0.04 0.15 0.00 -0.06 16 1 0.00 0.06 0.00 -0.07 0.00 0.63 -0.05 0.00 -0.08 17 6 0.06 -0.03 0.08 0.02 0.00 -0.01 0.00 0.00 -0.12 18 1 0.12 -0.03 0.16 0.02 0.00 -0.01 0.00 0.00 -0.13 19 6 -0.06 -0.03 -0.08 0.02 0.00 -0.01 0.00 0.00 -0.12 20 1 -0.12 -0.03 -0.16 0.02 0.00 -0.01 0.00 0.00 -0.13 21 8 -0.06 0.05 0.29 0.03 0.02 -0.09 -0.09 -0.01 0.17 22 8 0.06 0.05 -0.29 0.03 -0.02 -0.09 -0.09 0.01 0.17 23 1 -0.19 -0.08 -0.07 -0.01 0.02 -0.04 0.15 0.00 -0.06 4 5 6 A A A Frequencies -- 283.8570 331.6966 375.3807 Red. masses -- 1.9422 2.3132 4.4359 Frc consts -- 0.0922 0.1500 0.3683 IR Inten -- 0.0579 4.5172 0.0977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 -0.06 0.00 0.11 -0.05 0.17 0.03 2 6 0.01 0.03 -0.03 -0.06 0.00 0.11 0.05 0.17 -0.03 3 1 -0.02 0.04 0.04 -0.25 0.00 0.49 -0.12 0.24 0.06 4 1 0.02 0.04 -0.04 -0.25 0.00 0.49 0.12 0.24 -0.06 5 6 0.18 -0.01 -0.02 -0.14 0.00 -0.04 0.03 -0.07 0.03 6 1 0.36 0.17 -0.25 -0.20 0.02 0.10 0.11 -0.03 -0.09 7 1 0.40 -0.21 0.16 -0.22 -0.01 -0.16 0.13 -0.09 0.16 8 6 -0.18 -0.01 0.02 -0.14 0.00 -0.04 -0.03 -0.07 -0.03 9 1 -0.40 -0.21 -0.16 -0.22 0.01 -0.16 -0.13 -0.09 -0.16 10 1 -0.36 0.17 0.25 -0.20 -0.02 0.10 -0.11 -0.03 0.09 11 6 0.00 -0.02 0.00 0.08 0.00 0.00 0.00 0.13 0.00 12 6 0.01 0.01 0.01 0.07 -0.01 -0.02 -0.03 -0.17 -0.06 13 6 -0.01 0.01 -0.01 0.07 0.01 -0.02 0.03 -0.17 0.06 14 1 0.00 0.04 0.00 0.05 0.00 0.00 0.00 0.05 0.00 15 1 0.03 0.02 -0.02 0.08 0.01 -0.02 0.01 -0.26 0.10 16 1 0.00 -0.07 0.00 0.08 0.00 0.02 0.00 0.29 0.00 17 6 0.00 0.01 0.02 0.03 0.00 -0.06 0.10 -0.03 -0.05 18 1 0.01 0.01 0.03 0.04 0.00 -0.07 0.31 -0.03 -0.02 19 6 0.00 0.01 -0.02 0.03 0.00 -0.06 -0.10 -0.03 0.05 20 1 -0.01 0.01 -0.03 0.04 0.00 -0.07 -0.31 -0.03 0.02 21 8 -0.05 -0.02 0.06 0.09 0.00 -0.02 0.19 0.03 -0.08 22 8 0.05 -0.02 -0.06 0.09 0.00 -0.02 -0.19 0.03 0.08 23 1 -0.03 0.02 0.02 0.08 -0.01 -0.02 -0.01 -0.26 -0.10 7 8 9 A A A Frequencies -- 402.9374 493.9421 586.5194 Red. masses -- 4.4718 4.3288 4.0101 Frc consts -- 0.4278 0.6223 0.8128 IR Inten -- 0.4322 1.7705 0.3531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.04 0.21 0.21 0.00 0.08 -0.08 -0.12 -0.18 2 6 0.13 -0.04 -0.21 0.21 0.00 0.08 0.08 -0.12 0.18 3 1 -0.26 -0.01 0.43 0.12 0.05 0.19 -0.11 0.04 -0.38 4 1 0.26 -0.01 -0.43 0.12 -0.05 0.19 0.11 0.04 0.38 5 6 -0.03 -0.15 0.08 -0.06 0.00 0.02 -0.02 0.09 -0.03 6 1 -0.01 -0.15 0.05 -0.19 0.00 0.28 0.11 0.11 -0.26 7 1 -0.02 -0.08 0.14 -0.23 0.01 -0.22 0.15 0.09 0.21 8 6 0.03 -0.15 -0.08 -0.06 0.00 0.02 0.02 0.09 0.03 9 1 0.02 -0.08 -0.14 -0.23 -0.01 -0.22 -0.15 0.09 -0.21 10 1 0.01 -0.15 -0.05 -0.19 0.00 0.28 -0.11 0.11 0.26 11 6 0.00 0.02 0.00 -0.14 0.00 -0.07 0.00 0.06 0.00 12 6 0.10 0.11 -0.03 -0.02 0.00 -0.11 0.09 -0.04 0.00 13 6 -0.10 0.11 0.03 -0.02 0.00 -0.11 -0.09 -0.04 0.00 14 1 0.00 0.00 0.00 -0.04 0.00 -0.06 0.00 0.01 0.00 15 1 -0.18 0.10 0.03 -0.04 -0.03 -0.10 -0.11 -0.05 0.00 16 1 0.00 -0.08 0.00 -0.17 0.00 -0.16 0.00 -0.05 0.00 17 6 0.09 -0.04 -0.09 0.17 0.03 0.00 0.18 -0.09 0.01 18 1 0.00 -0.04 0.04 0.22 0.03 0.00 0.10 -0.09 -0.11 19 6 -0.09 -0.04 0.09 0.17 -0.03 0.00 -0.18 -0.09 -0.01 20 1 0.00 -0.04 -0.04 0.22 -0.03 0.00 -0.10 -0.09 0.11 21 8 -0.10 0.09 -0.04 -0.17 -0.01 0.03 -0.07 0.10 -0.05 22 8 0.10 0.09 0.04 -0.17 0.01 0.03 0.07 0.10 0.05 23 1 0.18 0.10 -0.03 -0.04 0.03 -0.10 0.11 -0.05 0.00 10 11 12 A A A Frequencies -- 622.6921 640.0626 683.3249 Red. masses -- 3.6473 5.6291 1.7120 Frc consts -- 0.8332 1.3587 0.4710 IR Inten -- 0.5013 6.3241 36.6138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.06 0.12 0.14 -0.01 0.04 -0.04 0.00 0.14 2 6 0.15 -0.06 -0.12 0.14 0.01 0.04 -0.04 0.00 0.14 3 1 -0.32 0.02 0.34 -0.09 0.20 0.18 0.30 0.03 -0.59 4 1 0.32 0.02 -0.34 -0.09 -0.20 0.18 0.30 -0.03 -0.59 5 6 -0.02 0.12 -0.14 -0.01 -0.04 -0.21 -0.02 -0.01 -0.06 6 1 -0.07 0.05 -0.09 0.05 0.07 -0.21 -0.06 0.01 0.03 7 1 -0.07 0.09 -0.24 0.07 0.06 -0.03 -0.07 0.04 -0.11 8 6 0.02 0.12 0.14 -0.01 0.04 -0.21 -0.02 0.01 -0.06 9 1 0.07 0.09 0.24 0.07 -0.06 -0.03 -0.07 -0.04 -0.11 10 1 0.07 0.05 0.09 0.05 -0.07 -0.21 -0.06 -0.01 0.03 11 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 12 6 -0.05 -0.05 0.12 -0.11 0.05 0.21 0.02 0.01 -0.06 13 6 0.05 -0.05 -0.12 -0.11 -0.05 0.21 0.02 -0.01 -0.06 14 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.03 0.00 0.02 15 1 0.19 0.06 -0.16 -0.12 0.16 0.12 0.06 -0.04 -0.04 16 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 17 6 0.02 -0.03 0.13 -0.04 0.29 -0.01 -0.01 0.04 0.01 18 1 0.02 -0.03 -0.04 -0.10 0.29 -0.02 -0.02 0.04 0.01 19 6 -0.02 -0.03 -0.13 -0.04 -0.29 -0.01 -0.01 -0.04 0.01 20 1 -0.02 -0.03 0.04 -0.10 -0.29 -0.02 -0.02 -0.04 0.01 21 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.00 0.01 22 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 0.00 0.01 23 1 -0.19 0.06 0.16 -0.12 -0.16 0.12 0.06 0.04 -0.04 13 14 15 A A A Frequencies -- 725.0103 784.2638 793.2363 Red. masses -- 10.7610 5.4464 3.9771 Frc consts -- 3.3327 1.9737 1.4744 IR Inten -- 0.0564 4.0278 0.1003 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.12 -0.10 -0.06 0.02 -0.01 -0.04 2 6 0.03 0.00 0.01 0.12 -0.10 0.06 0.02 0.01 -0.04 3 1 0.03 -0.01 0.01 -0.17 -0.02 -0.09 -0.19 0.17 0.09 4 1 0.03 0.01 0.01 0.17 -0.02 0.09 -0.19 -0.17 0.09 5 6 0.00 0.00 -0.03 -0.05 -0.02 0.00 -0.01 -0.07 0.15 6 1 -0.01 0.02 0.00 0.08 -0.05 -0.28 0.05 -0.01 0.08 7 1 -0.02 0.00 -0.06 0.11 -0.04 0.21 0.05 -0.08 0.25 8 6 0.00 0.00 -0.03 0.05 -0.02 0.00 -0.01 0.07 0.15 9 1 -0.02 0.00 -0.06 -0.11 -0.04 -0.21 0.05 0.08 0.25 10 1 -0.01 -0.02 0.00 -0.08 -0.05 0.28 0.05 0.01 0.08 11 6 0.17 0.00 0.13 0.00 -0.06 0.00 0.05 0.00 0.03 12 6 -0.11 -0.17 -0.01 0.00 0.22 -0.14 0.02 0.12 -0.19 13 6 -0.11 0.17 -0.01 0.00 0.22 0.14 0.02 -0.12 -0.19 14 1 0.43 0.00 0.19 0.00 0.07 0.00 0.11 0.00 0.05 15 1 -0.01 0.05 0.05 0.00 0.19 0.17 0.18 -0.27 -0.12 16 1 0.16 0.00 0.01 0.00 0.25 0.00 0.05 0.00 0.01 17 6 0.03 -0.03 -0.01 0.09 0.09 -0.01 -0.09 0.20 -0.01 18 1 0.14 -0.03 -0.06 -0.18 0.09 0.07 -0.21 0.20 0.01 19 6 0.03 0.03 -0.01 -0.09 0.09 0.01 -0.09 -0.20 -0.01 20 1 0.14 0.03 -0.06 0.18 0.09 -0.07 -0.21 -0.20 0.01 21 8 -0.05 0.52 -0.02 0.20 -0.14 0.06 0.02 0.05 0.03 22 8 -0.05 -0.52 -0.02 -0.20 -0.14 -0.06 0.02 -0.05 0.03 23 1 -0.01 -0.05 0.05 0.00 0.19 -0.17 0.18 0.27 -0.12 16 17 18 A A A Frequencies -- 834.8269 861.3448 884.1470 Red. masses -- 2.6543 1.8979 1.8071 Frc consts -- 1.0899 0.8296 0.8323 IR Inten -- 2.9795 2.9656 12.8647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.03 -0.08 -0.01 -0.03 -0.01 0.00 -0.04 2 6 0.05 0.04 0.03 -0.08 0.01 -0.03 -0.01 0.00 -0.04 3 1 -0.13 0.20 -0.15 -0.05 -0.02 -0.09 -0.05 -0.05 0.13 4 1 0.13 0.20 0.15 -0.05 0.02 -0.09 -0.05 0.05 0.13 5 6 0.02 0.01 0.18 0.09 -0.08 0.06 0.06 0.08 -0.07 6 1 0.01 0.15 0.32 -0.16 -0.31 0.36 -0.16 -0.14 0.18 7 1 -0.01 0.16 0.23 -0.22 0.18 -0.20 -0.19 0.34 -0.25 8 6 -0.02 0.01 -0.18 0.09 0.08 0.06 0.06 -0.08 -0.07 9 1 0.01 0.16 -0.23 -0.22 -0.18 -0.20 -0.19 -0.34 -0.25 10 1 -0.01 0.15 -0.32 -0.16 0.31 0.36 -0.16 0.14 0.18 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.02 12 6 -0.06 0.06 0.11 -0.01 -0.04 0.05 -0.04 0.09 -0.03 13 6 0.06 0.06 -0.11 -0.01 0.04 0.05 -0.04 -0.09 -0.03 14 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.06 0.00 0.03 15 1 0.17 0.23 -0.18 0.01 0.18 -0.01 -0.03 -0.22 0.03 16 1 0.00 0.08 0.00 -0.01 0.00 -0.01 0.03 0.00 0.00 17 6 0.00 -0.12 0.02 0.05 0.07 -0.05 -0.01 -0.02 0.08 18 1 -0.01 -0.12 0.11 0.09 0.07 -0.17 -0.11 -0.02 0.29 19 6 0.00 -0.12 -0.02 0.05 -0.07 -0.05 -0.01 0.02 0.08 20 1 0.01 -0.12 -0.11 0.09 -0.07 -0.17 -0.11 0.02 0.29 21 8 0.02 -0.03 0.03 0.00 -0.01 -0.01 0.02 0.01 0.01 22 8 -0.02 -0.03 -0.03 0.00 0.01 -0.01 0.02 -0.01 0.01 23 1 -0.17 0.23 0.18 0.01 -0.18 -0.01 -0.03 0.22 0.03 19 20 21 A A A Frequencies -- 910.1533 932.5971 946.1669 Red. masses -- 3.7477 1.4939 5.6866 Frc consts -- 1.8291 0.7655 2.9994 IR Inten -- 58.0667 8.5473 8.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.07 0.00 -0.11 0.10 0.02 0.02 2 6 -0.02 -0.02 -0.06 -0.07 0.00 0.11 0.10 -0.02 0.02 3 1 0.27 -0.12 -0.30 -0.29 -0.01 0.62 0.05 0.07 0.06 4 1 -0.27 -0.12 0.30 0.29 -0.01 -0.62 0.05 -0.07 0.06 5 6 -0.01 -0.02 0.02 -0.01 0.00 0.02 0.00 -0.04 0.02 6 1 0.01 -0.06 -0.06 0.02 0.01 -0.03 -0.02 -0.13 -0.02 7 1 -0.01 -0.02 0.04 0.02 0.00 0.07 -0.05 -0.03 -0.05 8 6 0.01 -0.02 -0.02 0.01 0.00 -0.02 0.00 0.04 0.02 9 1 0.01 -0.02 -0.04 -0.02 0.00 -0.07 -0.05 0.03 -0.05 10 1 -0.01 -0.06 0.06 -0.02 0.01 0.03 -0.02 0.13 -0.02 11 6 0.00 0.35 0.00 0.00 0.08 0.00 0.29 0.00 0.24 12 6 0.05 -0.01 0.09 0.00 0.00 0.00 -0.26 -0.11 -0.12 13 6 -0.05 -0.01 -0.09 0.00 0.00 0.00 -0.26 0.11 -0.12 14 1 0.00 0.18 0.00 0.00 0.02 0.00 0.25 0.00 0.23 15 1 -0.22 0.15 -0.17 -0.05 0.03 -0.02 -0.28 0.09 -0.10 16 1 0.00 0.39 0.00 0.00 0.07 0.00 0.28 0.00 0.22 17 6 0.04 0.06 -0.03 0.00 0.01 0.00 -0.04 -0.05 -0.04 18 1 0.06 0.07 -0.02 0.00 0.01 0.02 0.02 -0.06 -0.20 19 6 -0.04 0.06 0.03 0.00 0.01 0.00 -0.04 0.05 -0.04 20 1 -0.06 0.07 0.02 0.00 0.01 -0.02 0.02 0.06 -0.20 21 8 -0.05 -0.16 -0.03 -0.02 -0.03 -0.01 0.03 -0.14 0.00 22 8 0.05 -0.16 0.03 0.02 -0.03 0.01 0.03 0.14 0.00 23 1 0.22 0.15 0.17 0.05 0.03 0.02 -0.28 -0.09 -0.10 22 23 24 A A A Frequencies -- 971.5693 973.6255 1019.5443 Red. masses -- 2.3129 2.0477 5.4044 Frc consts -- 1.2863 1.1437 3.3098 IR Inten -- 1.3300 10.0828 1.3927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 -0.06 0.11 -0.01 0.06 0.13 0.11 0.08 2 6 -0.12 0.04 -0.06 -0.11 -0.01 -0.06 -0.13 0.11 -0.08 3 1 -0.10 -0.08 -0.06 0.26 -0.23 0.11 0.13 0.13 0.05 4 1 -0.10 0.08 -0.06 -0.26 -0.23 -0.11 -0.13 0.13 -0.05 5 6 -0.03 0.06 -0.01 -0.08 0.01 0.01 -0.04 0.09 -0.14 6 1 0.08 0.36 0.01 0.05 -0.03 -0.26 0.00 0.15 -0.16 7 1 0.11 -0.14 0.06 0.09 0.03 0.27 0.06 0.12 0.01 8 6 -0.03 -0.06 -0.01 0.08 0.01 -0.01 0.04 0.09 0.14 9 1 0.11 0.14 0.06 -0.09 0.03 -0.27 -0.06 0.12 -0.01 10 1 0.08 -0.36 0.02 -0.05 -0.03 0.26 0.00 0.15 0.16 11 6 0.03 0.00 0.03 0.00 -0.08 0.00 0.00 0.06 0.00 12 6 -0.05 -0.01 -0.03 -0.06 0.02 0.07 0.09 0.11 -0.13 13 6 -0.05 0.01 -0.03 0.06 0.02 -0.07 -0.09 0.11 0.13 14 1 0.04 0.00 0.04 0.00 -0.06 0.00 0.00 0.09 0.00 15 1 -0.07 0.01 -0.03 0.17 0.10 -0.11 -0.17 0.21 0.09 16 1 0.03 0.00 0.04 0.00 -0.04 0.00 0.00 0.13 0.00 17 6 0.14 0.09 0.06 0.10 0.00 0.00 -0.03 -0.30 0.01 18 1 0.44 0.10 0.20 0.34 0.01 0.02 -0.03 -0.30 0.12 19 6 0.14 -0.09 0.06 -0.10 0.00 0.00 0.03 -0.30 -0.01 20 1 0.44 -0.10 0.20 -0.34 0.01 -0.02 0.03 -0.30 -0.12 21 8 0.00 -0.02 0.01 0.02 0.03 0.02 0.01 -0.06 -0.01 22 8 0.00 0.02 0.01 -0.02 0.03 -0.02 -0.01 -0.06 0.01 23 1 -0.07 -0.01 -0.03 -0.17 0.10 0.11 0.17 0.21 -0.09 25 26 27 A A A Frequencies -- 1026.5195 1035.0593 1050.8498 Red. masses -- 5.0497 2.2322 2.1611 Frc consts -- 3.1351 1.4090 1.4061 IR Inten -- 5.4752 24.3371 0.0150 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.03 0.00 0.01 0.01 -0.03 0.04 2 6 -0.05 0.01 0.04 0.03 0.00 0.01 -0.01 -0.03 -0.04 3 1 0.05 -0.10 0.13 -0.14 0.23 -0.04 0.13 -0.19 0.06 4 1 -0.05 -0.10 -0.13 -0.14 -0.23 -0.04 -0.13 -0.19 -0.06 5 6 0.09 -0.01 -0.02 0.01 0.15 0.03 0.01 0.02 0.08 6 1 -0.06 -0.07 0.22 -0.04 0.11 0.09 0.02 0.12 0.13 7 1 -0.11 -0.02 -0.30 -0.02 0.34 0.10 0.00 0.13 0.12 8 6 -0.09 -0.01 0.02 0.01 -0.15 0.03 -0.01 0.02 -0.08 9 1 0.11 -0.02 0.30 -0.02 -0.34 0.10 0.00 0.13 -0.12 10 1 0.06 -0.07 -0.22 -0.04 -0.11 0.09 -0.02 0.12 -0.13 11 6 0.00 -0.12 0.00 0.03 0.00 0.02 0.00 0.01 0.00 12 6 0.30 0.02 0.18 0.08 -0.11 -0.02 0.08 -0.04 -0.06 13 6 -0.30 0.02 -0.18 0.08 0.11 -0.02 -0.08 -0.04 0.06 14 1 0.00 0.22 0.00 -0.02 0.00 0.01 0.00 0.08 0.00 15 1 -0.15 -0.01 -0.14 0.11 0.41 -0.15 -0.08 -0.16 0.11 16 1 0.00 0.27 0.00 0.03 0.00 0.03 0.00 -0.03 0.00 17 6 0.04 -0.01 -0.06 -0.07 0.05 -0.01 0.01 0.03 0.17 18 1 0.15 0.00 -0.10 0.00 0.05 0.12 0.05 0.04 0.53 19 6 -0.04 -0.01 0.06 -0.07 -0.05 -0.01 -0.01 0.03 -0.17 20 1 -0.15 0.00 0.10 0.00 -0.05 0.12 -0.05 0.04 -0.53 21 8 0.14 0.03 0.09 -0.04 -0.02 -0.02 0.01 0.01 -0.01 22 8 -0.14 0.03 -0.09 -0.04 0.02 -0.02 -0.01 0.01 0.01 23 1 0.15 -0.01 0.14 0.11 -0.41 -0.15 0.08 -0.16 -0.11 28 29 30 A A A Frequencies -- 1089.3031 1105.8962 1110.9828 Red. masses -- 5.3103 3.6436 1.9095 Frc consts -- 3.7125 2.6255 1.3886 IR Inten -- 155.0067 81.3537 3.3232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.02 -0.01 2 6 -0.03 0.02 -0.04 -0.02 0.00 0.02 -0.01 -0.02 0.01 3 1 -0.05 -0.10 0.12 0.17 -0.21 -0.03 0.06 -0.11 0.03 4 1 -0.05 0.10 0.12 0.17 0.21 -0.03 -0.06 -0.11 -0.03 5 6 -0.01 -0.18 -0.09 0.01 0.11 0.06 0.13 0.00 -0.02 6 1 -0.02 -0.33 -0.17 0.02 0.28 0.17 -0.08 -0.08 0.33 7 1 -0.01 -0.12 -0.03 0.03 0.00 0.02 -0.13 0.10 -0.33 8 6 -0.01 0.18 -0.09 0.01 -0.11 0.06 -0.13 0.00 0.02 9 1 -0.01 0.12 -0.03 0.03 0.00 0.02 0.13 0.10 0.33 10 1 -0.02 0.33 -0.17 0.02 -0.28 0.17 0.08 -0.08 -0.33 11 6 0.16 0.00 0.18 0.11 0.00 0.18 0.00 0.02 0.00 12 6 0.19 -0.03 -0.01 0.03 0.15 0.09 -0.06 0.04 -0.07 13 6 0.19 0.03 -0.01 0.03 -0.15 0.09 0.06 0.04 0.07 14 1 0.22 0.00 0.17 0.37 0.00 0.20 0.00 -0.03 0.00 15 1 -0.04 0.11 -0.07 -0.01 -0.12 0.06 0.10 0.17 0.02 16 1 0.06 0.00 -0.06 -0.02 0.00 -0.17 0.00 -0.03 0.00 17 6 -0.02 0.01 0.18 0.05 0.00 -0.14 0.10 -0.01 -0.01 18 1 0.05 0.03 0.27 -0.24 -0.01 -0.15 0.38 0.00 -0.01 19 6 -0.02 -0.01 0.18 0.05 0.00 -0.14 -0.10 -0.01 0.01 20 1 0.05 -0.03 0.27 -0.24 0.01 -0.15 -0.38 0.00 0.01 21 8 -0.16 -0.04 -0.11 -0.10 -0.01 -0.10 -0.01 -0.02 -0.02 22 8 -0.16 0.04 -0.11 -0.10 0.01 -0.10 0.01 -0.02 0.02 23 1 -0.04 -0.11 -0.07 -0.01 0.12 0.06 -0.10 0.17 -0.02 31 32 33 A A A Frequencies -- 1138.7602 1185.3837 1190.2053 Red. masses -- 1.1062 1.5153 1.0604 Frc consts -- 0.8452 1.2545 0.8851 IR Inten -- 3.3762 26.6764 11.6751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 -0.01 0.01 0.00 0.00 -0.02 0.00 2 6 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.02 0.00 3 1 -0.30 0.52 -0.17 -0.03 0.05 -0.02 0.07 -0.13 0.03 4 1 -0.30 -0.52 -0.17 -0.03 -0.05 -0.02 0.07 0.13 0.03 5 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 6 1 0.00 -0.07 -0.04 0.00 0.04 0.03 -0.02 -0.10 -0.09 7 1 -0.01 -0.03 -0.03 0.00 -0.04 -0.03 0.00 0.36 0.25 8 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 9 1 -0.01 0.03 -0.03 0.00 0.04 -0.03 0.00 -0.36 0.25 10 1 0.00 0.07 -0.04 0.00 -0.04 0.03 -0.02 0.10 -0.09 11 6 0.00 0.00 0.02 0.15 0.00 -0.10 0.01 0.00 0.00 12 6 0.01 0.03 0.02 0.01 0.03 0.02 0.02 -0.02 0.00 13 6 0.01 -0.03 0.02 0.01 -0.03 0.02 0.02 0.02 0.00 14 1 0.07 0.00 0.03 -0.61 0.00 -0.20 -0.04 0.00 -0.01 15 1 -0.05 -0.19 0.09 -0.04 -0.05 0.02 -0.08 -0.29 0.13 16 1 -0.03 0.00 -0.07 0.39 0.00 0.61 0.02 0.00 0.02 17 6 0.01 -0.03 -0.02 0.01 0.00 -0.01 -0.02 0.01 0.00 18 1 0.20 -0.03 0.02 -0.05 0.00 0.00 0.28 0.02 -0.27 19 6 0.01 0.03 -0.02 0.01 0.00 -0.01 -0.02 -0.01 0.00 20 1 0.20 0.03 0.02 -0.05 0.00 0.00 0.28 -0.02 -0.27 21 8 -0.01 0.00 -0.02 -0.06 0.01 0.02 -0.01 -0.01 0.00 22 8 -0.01 0.00 -0.02 -0.06 -0.01 0.02 -0.01 0.01 0.00 23 1 -0.05 0.19 0.09 -0.04 0.05 0.02 -0.08 0.29 0.13 34 35 36 A A A Frequencies -- 1213.7288 1234.0029 1289.5612 Red. masses -- 1.0469 1.2541 1.1684 Frc consts -- 0.9087 1.1252 1.1448 IR Inten -- 0.1820 2.2524 0.2344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.03 0.02 -0.02 0.01 -0.01 3 1 0.00 0.01 0.00 0.07 -0.10 -0.01 0.01 0.03 0.00 4 1 0.00 0.01 0.00 0.07 0.10 -0.01 -0.01 0.03 0.00 5 6 0.00 0.00 0.00 -0.02 0.03 0.04 0.07 0.00 0.00 6 1 0.00 0.00 -0.01 -0.02 -0.41 -0.33 -0.04 -0.40 -0.13 7 1 0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.05 0.40 0.09 8 6 0.00 0.00 0.00 -0.02 -0.03 0.04 -0.07 0.00 0.00 9 1 0.00 -0.01 0.00 -0.02 0.01 0.02 0.05 0.40 -0.09 10 1 0.00 0.00 0.01 -0.02 0.41 -0.33 0.04 -0.40 0.13 11 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.01 -0.02 0.03 0.01 -0.01 0.00 0.02 13 6 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.01 0.00 -0.02 14 1 0.00 0.71 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 15 1 0.04 0.04 -0.02 0.07 0.10 -0.05 0.04 -0.14 0.04 16 1 0.00 -0.70 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 17 6 0.00 0.00 0.00 0.01 0.01 -0.07 0.04 0.00 -0.01 18 1 -0.01 0.00 -0.04 0.19 0.02 0.38 -0.34 -0.01 0.06 19 6 0.00 0.00 0.00 0.01 -0.01 -0.07 -0.04 0.00 0.01 20 1 0.01 0.00 0.04 0.19 -0.02 0.38 0.34 -0.01 -0.06 21 8 0.02 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.02 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.04 0.04 0.02 0.07 -0.10 -0.05 -0.04 -0.14 -0.04 37 38 39 A A A Frequencies -- 1307.4606 1325.8028 1338.4228 Red. masses -- 1.4484 1.4964 1.2799 Frc consts -- 1.4588 1.5497 1.3508 IR Inten -- 1.5814 0.6926 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.04 0.06 -0.03 2 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 0.04 0.06 0.03 3 1 -0.06 0.11 -0.06 -0.09 0.12 -0.05 0.23 -0.35 0.11 4 1 -0.06 -0.11 -0.06 0.09 0.12 0.05 -0.23 -0.35 -0.11 5 6 -0.04 -0.02 -0.01 -0.01 -0.01 -0.07 -0.01 -0.02 -0.03 6 1 0.00 -0.10 -0.15 -0.01 0.22 0.12 0.00 0.26 0.18 7 1 0.03 0.31 0.31 0.02 0.06 0.02 0.02 -0.07 -0.01 8 6 -0.04 0.02 -0.01 0.01 -0.01 0.07 0.01 -0.02 0.03 9 1 0.03 -0.31 0.31 -0.02 0.06 -0.02 -0.02 -0.07 0.01 10 1 0.00 0.10 -0.15 0.01 0.22 -0.12 0.00 0.26 -0.18 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.06 -0.02 -0.04 0.03 0.06 -0.01 0.00 0.01 13 6 -0.01 -0.06 -0.02 0.04 0.03 -0.06 0.01 0.00 -0.01 14 1 0.01 0.00 0.01 0.00 0.06 0.00 0.00 0.02 0.00 15 1 -0.19 0.28 -0.18 -0.11 -0.29 0.08 0.19 -0.04 0.01 16 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 17 6 0.10 -0.02 0.02 0.01 0.01 -0.10 0.07 -0.01 -0.02 18 1 -0.29 -0.03 -0.10 0.09 0.02 0.52 -0.39 -0.02 -0.02 19 6 0.10 0.02 0.02 -0.01 0.01 0.10 -0.07 -0.01 0.02 20 1 -0.29 0.03 -0.10 -0.09 0.02 -0.52 0.39 -0.02 0.02 21 8 0.01 0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 22 8 0.01 -0.01 0.02 0.00 -0.01 0.00 0.01 0.00 0.01 23 1 -0.19 -0.28 -0.18 0.11 -0.29 -0.08 -0.19 -0.04 -0.01 40 41 42 A A A Frequencies -- 1347.5380 1363.3459 1386.9945 Red. masses -- 1.2866 1.3588 1.4341 Frc consts -- 1.3765 1.4881 1.6255 IR Inten -- 0.2170 0.0010 1.6351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.02 -0.05 0.02 -0.02 0.02 -0.02 0.01 2 6 0.05 0.02 0.02 0.05 0.02 0.02 0.02 0.02 0.01 3 1 0.07 -0.16 0.04 0.07 -0.17 0.04 0.03 -0.03 0.02 4 1 -0.07 -0.16 -0.04 -0.07 -0.17 -0.04 0.03 0.03 0.02 5 6 0.01 -0.02 -0.04 0.00 -0.05 -0.04 0.01 -0.01 -0.01 6 1 -0.02 -0.01 0.01 0.00 0.07 0.08 0.00 0.10 0.12 7 1 0.02 0.21 0.13 0.03 0.34 0.25 -0.01 -0.03 -0.05 8 6 -0.01 -0.02 0.04 0.00 -0.05 0.04 0.01 0.01 -0.01 9 1 -0.02 0.21 -0.13 -0.03 0.34 -0.25 -0.01 0.03 -0.05 10 1 0.02 -0.01 -0.01 0.00 0.07 -0.08 0.00 -0.10 0.12 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.02 -0.06 -0.02 0.00 0.05 0.01 0.03 0.09 -0.01 13 6 0.02 -0.06 0.02 0.00 0.05 -0.01 0.03 -0.09 -0.01 14 1 0.00 -0.16 0.00 0.00 0.14 0.00 0.02 0.00 0.01 15 1 -0.35 0.42 -0.21 -0.06 -0.24 0.11 -0.42 0.29 -0.20 16 1 0.00 -0.22 0.00 0.00 0.11 0.00 0.00 0.00 0.02 17 6 -0.03 0.01 -0.03 -0.07 -0.01 0.03 -0.08 -0.02 -0.01 18 1 0.00 0.01 0.15 0.29 0.00 -0.29 0.38 -0.01 -0.07 19 6 0.03 0.01 0.03 0.07 -0.01 -0.03 -0.08 0.02 -0.01 20 1 0.00 0.01 -0.15 -0.29 0.00 0.29 0.38 0.01 -0.07 21 8 0.02 0.02 0.03 -0.01 -0.01 -0.01 0.01 0.02 0.02 22 8 -0.02 0.02 -0.03 0.01 -0.01 0.01 0.01 -0.02 0.02 23 1 0.35 0.42 0.21 0.06 -0.24 -0.11 -0.42 -0.29 -0.20 43 44 45 A A A Frequencies -- 1392.7088 1393.4974 1413.7408 Red. masses -- 1.2948 1.5220 1.3754 Frc consts -- 1.4797 1.7413 1.6196 IR Inten -- 5.6879 0.7345 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.08 -0.03 0.04 0.04 -0.03 0.02 2 6 0.01 -0.01 0.00 -0.08 -0.03 -0.04 -0.04 -0.03 -0.02 3 1 0.00 0.01 0.01 -0.10 0.25 -0.05 -0.11 0.20 -0.06 4 1 0.00 -0.02 0.01 0.10 0.25 0.05 0.11 0.20 0.06 5 6 -0.01 -0.05 -0.02 0.00 -0.05 -0.02 -0.01 -0.05 -0.05 6 1 0.01 0.14 0.10 0.01 0.27 0.23 0.00 0.15 0.10 7 1 0.01 0.16 0.14 0.01 0.06 0.06 0.02 0.23 0.17 8 6 -0.01 0.05 -0.02 0.00 -0.05 0.02 0.01 -0.05 0.05 9 1 0.01 -0.16 0.14 -0.01 0.06 -0.06 -0.02 0.23 -0.17 10 1 0.01 -0.14 0.10 -0.01 0.27 -0.23 0.00 0.15 -0.10 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 6 -0.05 0.06 0.01 -0.03 0.00 0.01 0.06 -0.05 -0.04 13 6 -0.05 -0.06 0.01 0.03 0.00 -0.01 -0.06 -0.05 0.04 14 1 0.01 0.00 0.00 0.00 -0.18 0.00 0.00 0.17 0.00 15 1 0.57 0.16 -0.07 -0.33 -0.04 0.00 0.44 0.26 -0.08 16 1 0.03 0.00 0.05 0.00 -0.20 0.00 0.00 0.24 0.00 17 6 -0.02 -0.04 0.02 0.07 0.02 0.07 -0.01 0.04 -0.02 18 1 0.23 -0.04 0.00 -0.20 0.02 -0.30 -0.02 0.05 0.03 19 6 -0.02 0.04 0.02 -0.07 0.02 -0.07 0.01 0.04 0.02 20 1 0.23 0.04 0.00 0.20 0.02 0.30 0.02 0.05 -0.03 21 8 -0.01 0.00 -0.02 0.02 0.01 0.02 -0.01 0.00 -0.02 22 8 -0.01 0.00 -0.02 -0.02 0.01 -0.02 0.01 0.00 0.02 23 1 0.57 -0.16 -0.07 0.33 -0.04 0.00 -0.44 0.26 0.08 46 47 48 A A A Frequencies -- 1414.7507 1431.0744 1534.9697 Red. masses -- 1.3652 1.2509 1.0755 Frc consts -- 1.6100 1.5094 1.4930 IR Inten -- 0.1168 5.4107 1.2156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.08 0.02 0.00 0.01 0.01 0.00 -0.04 0.04 6 1 0.01 -0.20 -0.24 0.00 -0.02 0.00 0.29 0.28 -0.32 7 1 -0.05 -0.19 -0.23 -0.01 -0.04 -0.04 -0.32 0.23 -0.28 8 6 0.00 -0.08 0.02 0.00 0.01 -0.01 0.00 -0.04 -0.04 9 1 -0.05 0.19 -0.23 0.01 -0.04 0.04 0.32 0.23 0.28 10 1 0.01 0.20 -0.24 0.00 -0.02 0.00 -0.29 0.28 0.32 11 6 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 12 6 -0.01 0.04 0.00 -0.05 -0.02 -0.01 0.00 0.00 0.00 13 6 -0.01 -0.04 0.00 0.05 -0.02 0.01 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.66 0.00 0.00 -0.02 0.00 15 1 0.18 0.12 -0.07 -0.28 0.07 -0.05 -0.01 0.00 0.00 16 1 0.01 0.00 0.02 0.00 0.59 0.00 0.00 0.00 0.00 17 6 0.01 0.02 0.08 0.02 0.00 0.01 0.00 0.00 -0.01 18 1 0.05 0.01 -0.49 -0.08 0.00 0.00 0.00 -0.01 0.01 19 6 0.01 -0.02 0.08 -0.02 0.00 -0.01 0.00 0.00 0.01 20 1 0.05 -0.01 -0.49 0.08 0.00 0.00 0.00 -0.01 -0.01 21 8 -0.01 0.00 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 22 8 -0.01 0.00 -0.01 0.03 0.01 0.01 0.00 0.00 0.00 23 1 0.18 -0.12 -0.07 0.28 0.07 0.05 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1545.6832 1561.1579 1670.6025 Red. masses -- 1.0986 1.0961 5.5308 Frc consts -- 1.5465 1.5739 9.0946 IR Inten -- 3.4355 6.5545 0.9068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 0.45 -0.02 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.05 -0.45 -0.02 3 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.37 -0.09 0.19 4 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.37 0.09 0.19 5 6 0.00 -0.03 0.03 0.00 0.03 -0.04 0.00 0.01 0.02 6 1 0.17 0.15 -0.19 -0.24 -0.23 0.24 0.04 0.01 -0.07 7 1 -0.19 0.15 -0.16 0.26 -0.19 0.22 -0.05 0.00 -0.06 8 6 0.00 0.03 0.03 0.00 -0.03 -0.04 0.00 -0.01 0.02 9 1 -0.19 -0.15 -0.16 0.26 0.19 0.22 -0.05 0.00 -0.06 10 1 0.17 -0.15 -0.19 -0.24 0.23 0.24 0.04 -0.01 -0.07 11 6 -0.05 0.00 -0.04 -0.04 0.00 -0.03 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 1 0.56 0.00 0.06 0.42 0.00 0.04 0.00 0.00 0.00 15 1 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.04 -0.03 0.00 16 1 0.15 0.00 0.55 0.12 0.00 0.41 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 18 1 -0.01 0.00 0.03 0.01 0.00 -0.02 0.27 0.07 0.13 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 20 1 -0.01 0.00 0.03 0.01 0.00 -0.02 0.27 -0.07 0.13 21 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.01 0.01 0.01 0.00 0.00 -0.04 0.03 0.00 52 53 54 A A A Frequencies -- 2963.5931 2972.9598 2976.1571 Red. masses -- 1.0879 1.0853 1.0757 Frc consts -- 5.6293 5.6519 5.6135 IR Inten -- 1.5676 18.8221 11.3707 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 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 4 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 6 1 -0.04 0.02 -0.02 -0.09 0.04 -0.04 0.31 -0.12 0.15 7 1 0.03 0.01 -0.02 0.07 0.03 -0.04 -0.22 -0.09 0.14 8 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 9 1 -0.03 0.01 0.02 0.07 -0.03 -0.04 0.22 -0.09 -0.14 10 1 0.04 0.02 0.02 -0.09 -0.04 -0.04 -0.31 -0.12 -0.15 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.05 0.00 0.02 -0.04 0.00 -0.01 0.02 13 6 0.00 -0.02 -0.05 0.00 -0.02 -0.04 0.00 -0.01 -0.02 14 1 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 0.00 15 1 -0.02 0.27 0.61 -0.01 0.20 0.44 -0.01 0.08 0.19 16 1 0.00 0.00 0.00 0.05 0.00 -0.02 0.00 0.00 0.00 17 6 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 18 1 0.00 -0.23 0.00 -0.01 0.50 -0.01 -0.01 0.49 0.00 19 6 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 20 1 0.00 -0.23 0.00 -0.01 -0.50 -0.01 0.01 0.49 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 0.27 -0.61 -0.01 -0.20 0.44 0.01 0.08 -0.19 55 56 57 A A A Frequencies -- 2982.7358 2984.9250 2995.4258 Red. masses -- 1.0836 1.0721 1.0613 Frc consts -- 5.6802 5.6279 5.6105 IR Inten -- 81.9137 90.3398 10.7386 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 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 4 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.01 -0.01 0.01 -0.02 0.03 0.01 -0.02 0.03 6 1 0.17 -0.07 0.08 -0.38 0.15 -0.18 -0.38 0.15 -0.18 7 1 -0.14 -0.06 0.09 0.23 0.10 -0.15 0.26 0.11 -0.17 8 6 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 0.01 0.02 0.03 9 1 -0.14 0.06 0.09 -0.23 0.10 0.15 0.26 -0.11 -0.17 10 1 0.17 0.07 0.08 0.38 0.15 0.18 -0.38 -0.15 -0.18 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 12 6 0.00 0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 0.00 0.09 0.00 0.00 0.00 -0.06 0.00 0.40 15 1 -0.02 0.20 0.45 -0.01 0.04 0.09 0.00 0.01 0.03 16 1 0.09 0.00 -0.03 0.00 0.00 0.00 0.31 0.00 -0.11 17 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 18 1 0.01 -0.41 0.00 -0.01 0.44 -0.01 0.01 -0.23 0.01 19 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 20 1 0.01 0.41 0.00 0.01 0.44 0.01 0.01 0.23 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.20 0.45 0.01 0.04 -0.09 0.00 -0.01 0.03 58 59 60 A A A Frequencies -- 2998.9132 3007.1735 3028.7585 Red. masses -- 1.0552 1.1044 1.1045 Frc consts -- 5.5911 5.8840 5.9699 IR Inten -- 84.7982 2.3533 55.5561 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.02 -0.06 -0.01 0.01 -0.07 0.00 0.01 6 1 0.21 -0.08 0.10 0.33 -0.14 0.17 0.35 -0.15 0.18 7 1 -0.16 -0.07 0.11 0.45 0.20 -0.31 0.43 0.20 -0.30 8 6 0.00 -0.01 -0.02 0.06 -0.01 -0.01 -0.07 0.00 0.01 9 1 -0.16 0.07 0.11 -0.45 0.20 0.31 0.43 -0.20 -0.30 10 1 0.21 0.08 0.10 -0.33 -0.14 -0.17 0.35 0.15 0.18 11 6 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.06 -0.12 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.50 0.00 -0.18 0.00 0.00 0.00 0.05 0.00 -0.02 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.16 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.06 -0.12 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3074.1419 3264.1881 3285.8077 Red. masses -- 1.1226 1.0855 1.1016 Frc consts -- 6.2507 6.8142 7.0072 IR Inten -- 60.0604 5.3338 29.4606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.04 -0.04 -0.02 2 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.04 0.04 -0.02 3 1 0.00 0.00 0.00 0.51 0.41 0.25 0.51 0.41 0.25 4 1 0.00 0.00 0.00 -0.51 0.41 -0.25 0.51 -0.41 0.25 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 0.01 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 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.00 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.73 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.088111525.676061671.87298 X 0.99997 0.00000 0.00811 Y 0.00000 1.00000 0.00000 Z -0.00811 0.00000 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09580 0.05677 0.05181 Rotational constants (GHZ): 1.99620 1.18291 1.07947 Zero-point vibrational energy 521984.7 (Joules/Mol) 124.75734 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 203.75 283.87 345.92 408.41 477.24 (Kelvin) 540.09 579.74 710.67 843.87 895.91 920.91 983.15 1043.13 1128.38 1141.29 1201.13 1239.28 1272.09 1309.51 1341.80 1361.32 1397.87 1400.83 1466.90 1476.93 1489.22 1511.94 1567.26 1591.14 1598.45 1638.42 1705.50 1712.44 1746.28 1775.45 1855.39 1881.14 1907.53 1925.69 1938.80 1961.55 1995.57 2003.79 2004.93 2034.06 2035.51 2058.99 2208.48 2223.89 2246.16 2403.62 4263.94 4277.42 4282.02 4291.49 4294.64 4309.74 4314.76 4326.65 4357.70 4423.00 4696.43 4727.54 Zero-point correction= 0.198813 (Hartree/Particle) Thermal correction to Energy= 0.206727 Thermal correction to Enthalpy= 0.207671 Thermal correction to Gibbs Free Energy= 0.166441 Sum of electronic and zero-point Energies= -500.381357 Sum of electronic and thermal Energies= -500.373444 Sum of electronic and thermal Enthalpies= -500.372500 Sum of electronic and thermal Free Energies= -500.413729 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.723 33.835 86.775 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.224 Vibrational 127.945 27.874 16.583 Vibration 1 0.615 1.912 2.782 Vibration 2 0.637 1.844 2.158 Vibration 3 0.658 1.779 1.800 Vibration 4 0.682 1.704 1.510 Vibration 5 0.714 1.612 1.252 Vibration 6 0.746 1.523 1.058 Vibration 7 0.768 1.464 0.952 Vibration 8 0.850 1.263 0.673 Vibration 9 0.944 1.061 0.473 Q Log10(Q) Ln(Q) Total Bot 0.276955D-76 -76.557590 -176.280367 Total V=0 0.776360D+15 14.890063 34.285638 Vib (Bot) 0.691108D-90 -90.160454 -207.602118 Vib (Bot) 1 0.143521D+01 0.156914 0.361309 Vib (Bot) 2 0.101165D+01 0.005029 0.011579 Vib (Bot) 3 0.815385D+00 -0.088638 -0.204095 Vib (Bot) 4 0.675934D+00 -0.170096 -0.391660 Vib (Bot) 5 0.562716D+00 -0.249711 -0.574980 Vib (Bot) 6 0.483209D+00 -0.315865 -0.727306 Vib (Bot) 7 0.441390D+00 -0.355178 -0.817827 Vib (Bot) 8 0.334522D+00 -0.475575 -1.095052 Vib (Bot) 9 0.258109D+00 -0.588196 -1.354372 Vib (V=0) 0.193731D+02 1.287199 2.963886 Vib (V=0) 1 0.201981D+01 0.305310 0.703003 Vib (V=0) 2 0.162846D+01 0.211778 0.487636 Vib (V=0) 3 0.145648D+01 0.163304 0.376022 Vib (V=0) 4 0.134077D+01 0.127353 0.293241 Vib (V=0) 5 0.125276D+01 0.097868 0.225350 Vib (V=0) 6 0.119534D+01 0.077490 0.178427 Vib (V=0) 7 0.116695D+01 0.067053 0.154395 Vib (V=0) 8 0.110159D+01 0.042018 0.096751 Vib (V=0) 9 0.106269D+01 0.026407 0.060804 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.543606D+06 5.735285 13.205981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004417132 0.001238651 0.002685159 2 6 0.004416860 -0.001239825 0.002684990 3 1 -0.006822256 0.000450116 -0.003598918 4 1 -0.006822182 -0.000448499 -0.003599110 5 6 0.003431207 -0.007568206 0.007632287 6 1 -0.005304117 0.001238643 -0.003059035 7 1 0.004050767 0.000757811 -0.004187276 8 6 0.003431636 0.007565503 0.007634567 9 1 0.004050824 -0.000756946 -0.004187538 10 1 -0.005304464 -0.001236951 -0.003059331 11 6 -0.018876183 0.000003702 -0.022504505 12 6 0.012685207 0.007690993 0.002899571 13 6 0.012684492 -0.007692671 0.002897308 14 1 0.007435432 -0.000000396 -0.000262007 15 1 -0.006980408 0.006311102 0.006050993 16 1 -0.001255529 -0.000001190 0.009743231 17 6 -0.002555934 0.001731067 -0.004914681 18 1 0.000251414 -0.008647329 -0.001027090 19 6 -0.002555867 -0.001729403 -0.004914864 20 1 0.000252151 0.008647608 -0.001024257 21 8 0.003175777 0.013500816 0.004032000 22 8 0.003174878 -0.013502231 0.004028880 23 1 -0.006980839 -0.006312365 0.006049627 ------------------------------------------------------------------- Cartesian Forces: Max 0.022504505 RMS 0.006522973 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 --- 0.00351 0.00377 0.00667 0.00717 0.01149 Eigenvalues --- 0.01775 0.02666 0.04086 0.04213 0.04461 Eigenvalues --- 0.04728 0.04733 0.04897 0.04909 0.05176 Eigenvalues --- 0.05293 0.05632 0.05675 0.06138 0.06830 Eigenvalues --- 0.07045 0.07589 0.08206 0.08642 0.09963 Eigenvalues --- 0.10651 0.12230 0.12875 0.13742 0.15004 Eigenvalues --- 0.15425 0.15661 0.17236 0.17390 0.18987 Eigenvalues --- 0.20084 0.24009 0.26901 0.28434 0.33532 Eigenvalues --- 0.36432 0.37685 0.42684 0.47788 0.49148 Eigenvalues --- 0.51601 0.52732 0.54843 0.57315 0.59194 Eigenvalues --- 0.68922 0.73188 0.73442 0.75747 0.76227 Eigenvalues --- 0.81176 0.82045 0.85979 0.88113 0.88215 Eigenvalues --- 0.89617 0.96349 1.43667 Angle between quadratic step and forces= 52.78 degrees. Linear search not attempted -- first point. TrRot= 0.005530 0.000000 0.001218 -0.000919 0.000432 0.000918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.59611 0.00442 0.00000 0.00807 0.01359 -2.58252 Y1 -1.53955 0.00124 0.00000 0.00239 0.00239 -1.53716 Z1 0.00000 0.00269 0.00000 -0.00954 -0.00720 -0.00720 X2 -2.59600 0.00442 0.00000 0.00806 0.01359 -2.58241 Y2 0.99650 -0.00124 0.00000 -0.00240 -0.00240 0.99411 Z2 0.00040 0.00268 0.00000 -0.00955 -0.00721 -0.00682 X3 -4.05750 -0.00682 0.00000 -0.04375 -0.03857 -4.09607 Y3 -2.74372 0.00045 0.00000 0.06445 0.06445 -2.67928 Z3 -0.75276 -0.00360 0.00000 -0.04940 -0.04641 -0.79917 X4 -4.05729 -0.00682 0.00000 -0.04376 -0.03858 -4.09587 Y4 2.20103 -0.00045 0.00000 -0.06444 -0.06444 2.13659 Z4 -0.75198 -0.00360 0.00000 -0.04943 -0.04644 -0.79843 X5 -0.15279 0.00343 0.00000 0.00082 0.00808 -0.14471 Y5 -1.73116 -0.00757 0.00000 -0.00955 -0.00956 -1.74072 Z5 3.98077 0.00763 0.00000 0.01709 0.01838 3.99915 X6 1.57116 -0.00530 0.00000 -0.01569 -0.00805 1.56312 Y6 -2.47562 0.00124 0.00000 -0.01879 -0.01880 -2.49442 Z6 4.89388 -0.00306 0.00000 -0.00446 -0.00391 4.88996 X7 -1.76921 0.00405 0.00000 0.00509 0.01281 -1.75640 Y7 -2.46369 0.00076 0.00000 -0.01641 -0.01641 -2.48010 Z7 5.07603 -0.00419 0.00000 -0.01474 -0.01276 5.06327 X8 -0.15264 0.00343 0.00000 0.00080 0.00806 -0.14458 Y8 1.18666 0.00757 0.00000 0.00957 0.00957 1.19623 Z8 3.98122 0.00763 0.00000 0.01709 0.01838 3.99959 X9 -1.76897 0.00405 0.00000 0.00506 0.01278 -1.75620 Y9 1.91902 -0.00076 0.00000 0.01641 0.01641 1.93543 Z9 5.07672 -0.00419 0.00000 -0.01475 -0.01277 5.06396 X10 1.57140 -0.00530 0.00000 -0.01573 -0.00808 1.56332 Y10 1.93067 -0.00124 0.00000 0.01884 0.01884 1.94950 Z10 4.89453 -0.00306 0.00000 -0.00445 -0.00390 4.89063 X11 5.56180 -0.01888 0.00000 -0.02073 -0.01436 5.54744 Y11 -0.27214 0.00000 0.00000 -0.00001 -0.00001 -0.27215 Z11 1.97735 -0.02250 0.00000 -0.04412 -0.04530 1.93205 X12 2.01789 0.01269 0.00000 0.02216 0.02759 2.04548 Y12 1.19942 0.00769 0.00000 -0.00265 -0.00265 1.19677 Z12 -0.27998 0.00290 0.00000 0.04269 0.04303 -0.23695 X13 2.01778 0.01268 0.00000 0.02216 0.02759 2.04537 Y13 -1.74279 -0.00769 0.00000 0.00264 0.00264 -1.74015 Z13 -0.28040 0.00290 0.00000 0.04268 0.04301 -0.23738 X14 5.27147 0.00744 0.00000 0.05818 0.06544 5.33690 Y14 -0.27239 0.00000 0.00000 -0.00004 -0.00004 -0.27243 Z14 4.03447 -0.00026 0.00000 -0.02807 -0.02916 4.00531 X15 2.12168 -0.00698 0.00000 -0.09889 -0.09429 2.02739 Y15 -2.59615 0.00631 0.00000 0.08095 0.08095 -2.51520 Z15 -2.18734 0.00605 0.00000 0.02962 0.02996 -2.15738 X16 7.54468 -0.00126 0.00000 0.01705 0.02321 7.56788 Y16 -0.27214 0.00000 0.00000 -0.00002 -0.00002 -0.27217 Z16 1.35289 0.00974 0.00000 0.10040 0.09834 1.45123 X17 -0.29648 -0.00256 0.00000 -0.00182 0.00424 -0.29224 Y17 2.18941 0.00173 0.00000 -0.01272 -0.01272 2.17669 Z17 1.23160 -0.00491 0.00000 0.00198 0.00332 1.23492 X18 -0.34438 0.00025 0.00000 0.00149 0.00754 -0.33684 Y18 4.28093 -0.00865 0.00000 -0.03859 -0.03859 4.24234 Z18 1.21018 -0.00103 0.00000 -0.01842 -0.01705 1.19313 X19 -0.29670 -0.00256 0.00000 -0.00181 0.00425 -0.29245 Y19 -2.73305 -0.00173 0.00000 0.01272 0.01272 -2.72032 Z19 1.23084 -0.00491 0.00000 0.00199 0.00333 1.23418 X20 -0.34478 0.00025 0.00000 0.00152 0.00756 -0.33722 Y20 -4.82456 0.00865 0.00000 0.03860 0.03860 -4.78596 Z20 1.20877 -0.00102 0.00000 -0.01839 -0.01702 1.19175 X21 4.37071 0.00318 0.00000 0.02403 0.02994 4.40065 Y21 -2.46383 0.01350 0.00000 0.02947 0.02947 -2.43436 Z21 0.89677 0.00403 0.00000 -0.01863 -0.01931 0.87746 X22 4.37091 0.00317 0.00000 0.02402 0.02993 4.40084 Y22 1.91994 -0.01350 0.00000 -0.02948 -0.02948 1.89046 Z22 0.89734 0.00403 0.00000 -0.01859 -0.01927 0.87807 X23 2.12181 -0.00698 0.00000 -0.09886 -0.09427 2.02755 Y23 2.05332 -0.00631 0.00000 -0.08093 -0.08093 1.97239 Z23 -2.18668 0.00605 0.00000 0.02962 0.02996 -2.15671 Item Value Threshold Converged? Maximum Force 0.022505 0.000450 NO RMS Force 0.006523 0.000300 NO Maximum Displacement 0.098343 0.001800 NO RMS Displacement 0.034677 0.001200 NO Predicted change in Energy=-4.747110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C9H12O2|KS5214|25- Nov-2016|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-1.37380192,-0.81469647,0.|C,-1.3737 4455,0.52732626,0.00020982|H,-2.14713727,-1.45191522,-0.39834243|H,-2. 14702534,1.16473618,-0.39793306|C,-0.08085138,-0.91609213,2.10653241|H ,0.83142413,-1.31004239,2.58972834|H,-0.93622702,-1.30372741,2.6861196 1|C,-0.08077208,0.62795568,2.10676884|H,-0.93610082,1.01550075,2.68648 608|H,0.83154933,1.02166422,2.59007542|C,2.94317879,-0.14400888,1.0463 6815|C,1.0678221,0.63470462,-0.14815688|C,1.06776273,-0.92224503,-0.14 838063|H,2.78954034,-0.14414471,2.13495128|H,1.12274486,-1.37382493,-1 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soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 14 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 10:53:45 2016.