Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 780. 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 21-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_endo_QST2_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) 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=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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 -2.39793 0.78062 -0.57677 C -2.39659 -0.77741 -0.58271 C -1.31131 -1.36639 0.29506 C -0.93398 -0.70512 1.45954 C -0.93273 0.69821 1.46248 C -1.31043 1.36478 0.30127 H -1.15945 -2.44109 0.22724 H -3.35681 -1.14292 -0.19545 H -2.32038 -1.16944 -1.60246 H -2.32621 1.18068 -1.59369 H -3.35706 1.14146 -0.18247 H -0.42877 -1.247 2.2545 H -0.42592 1.23581 2.25932 H -1.15646 2.43938 0.23692 C 0.38134 0.69669 -1.05663 H 0.00308 1.34214 -1.83786 C 0.38241 -0.69719 -1.05645 H 0.00686 -1.34345 -1.8383 C 1.50916 -1.14094 -0.20637 C 1.50742 1.14265 -0.2072 O 1.93496 2.2435 0.01524 O 1.9378 -2.2412 0.01689 O 2.06936 0.00132 0.37774 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 -2.397926 0.780620 -0.576773 2 6 0 -2.396593 -0.777410 -0.582712 3 6 0 -1.311310 -1.366389 0.295055 4 6 0 -0.933984 -0.705121 1.459543 5 6 0 -0.932725 0.698214 1.462481 6 6 0 -1.310431 1.364777 0.301273 7 1 0 -1.159449 -2.441094 0.227238 8 1 0 -3.356808 -1.142920 -0.195452 9 1 0 -2.320382 -1.169436 -1.602456 10 1 0 -2.326213 1.180675 -1.593691 11 1 0 -3.357056 1.141462 -0.182470 12 1 0 -0.428772 -1.246996 2.254498 13 1 0 -0.425917 1.235812 2.259324 14 1 0 -1.156462 2.439382 0.236923 15 6 0 0.381343 0.696694 -1.056634 16 1 0 0.003075 1.342135 -1.837860 17 6 0 0.382408 -0.697186 -1.056453 18 1 0 0.006862 -1.343452 -1.838295 19 6 0 1.509162 -1.140935 -0.206366 20 6 0 1.507417 1.142648 -0.207200 21 8 0 1.934956 2.243499 0.015236 22 8 0 1.937803 -2.241199 0.016894 23 8 0 2.069359 0.001319 0.377738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558042 0.000000 3 C 2.559388 1.514995 0.000000 4 C 2.914985 2.513017 1.391288 0.000000 5 C 2.512402 2.916023 2.401832 1.403339 0.000000 6 C 1.514876 2.559325 2.731173 2.401620 1.391177 7 H 3.543967 2.225846 1.087498 2.140797 3.381196 8 H 2.182857 1.097989 2.115324 2.966606 3.466222 9 H 2.204712 1.095158 2.158139 3.393159 3.848058 10 H 1.095130 2.204797 3.329403 3.849255 3.393341 11 H 1.098004 2.182831 3.271456 3.460831 2.963058 12 H 4.000611 3.484622 2.152335 1.086656 2.159885 13 H 3.484174 4.001724 3.378420 2.159862 1.086658 14 H 2.225944 3.543653 3.809363 3.381153 2.140962 15 C 2.821639 3.180332 2.991396 3.166436 2.841253 16 H 2.769557 3.438935 3.689585 3.992769 3.490359 17 C 3.185006 2.820233 2.267838 2.839575 3.165714 18 H 3.447626 2.770106 2.507845 3.488322 3.993288 19 C 4.369772 3.940648 2.873554 2.989005 3.482863 20 C 3.939461 4.366798 3.806934 3.486075 2.989925 21 O 4.611329 5.314673 4.862904 4.360183 3.564550 22 O 5.318118 4.614021 3.376300 3.562012 4.355434 23 O 4.634117 4.633963 3.647792 3.269469 3.267237 6 7 8 9 10 6 C 0.000000 7 H 3.809584 0.000000 8 H 3.274590 2.586950 0.000000 9 H 3.326623 2.512501 1.747725 0.000000 10 H 2.157915 4.218333 2.901085 2.350135 0.000000 11 H 2.114841 4.222801 2.284419 2.903671 1.748062 12 H 3.378427 2.463644 3.819225 4.296545 4.929749 13 H 2.152431 4.264631 4.502712 4.928241 4.296497 14 H 1.087485 4.880487 4.226270 4.214450 2.510739 15 C 2.269878 3.723987 4.254361 3.328615 2.802415 16 H 2.510319 4.464181 4.490191 3.429556 2.347610 17 C 2.993462 2.658270 3.862867 2.797537 3.339403 18 H 3.694255 2.613719 3.748789 2.345627 3.445909 19 C 3.806100 2.999985 4.865983 4.076185 4.693042 20 C 2.871960 4.488220 5.374444 4.684498 4.076827 21 O 3.374390 5.618336 6.286095 5.689724 4.677157 22 O 4.861580 3.110815 5.411489 4.680076 5.699565 23 O 3.645250 4.051325 5.575044 4.955972 4.959684 11 12 13 14 15 11 H 0.000000 12 H 4.496487 0.000000 13 H 3.816128 2.482814 0.000000 14 H 2.589035 4.264918 2.464220 0.000000 15 C 3.864920 3.924005 3.455126 2.659905 0.000000 16 H 3.751142 4.861840 4.120953 2.617862 1.081663 17 C 4.257706 3.452926 3.922276 3.725453 1.393880 18 H 4.498055 4.117042 4.861109 4.468745 2.216625 19 C 5.374940 3.134117 3.933584 4.485613 2.317717 20 C 4.864536 3.939439 3.135315 2.995833 1.479343 21 O 5.409156 4.773370 3.409558 3.105540 2.440333 22 O 6.286308 3.405288 4.765005 5.615223 3.493744 23 O 5.573126 3.364696 3.360170 4.045973 2.321716 16 17 18 19 20 16 H 0.000000 17 C 2.216601 0.000000 18 H 2.685590 1.081652 0.000000 19 C 3.331022 1.479573 2.227355 0.000000 20 C 2.227530 2.317728 3.330590 2.283584 0.000000 21 O 2.824639 3.493787 4.474298 3.418304 1.201724 22 O 4.474770 2.440349 2.824218 1.201732 3.418460 23 O 3.313034 2.321770 3.312568 1.399908 1.400201 21 22 23 21 O 0.000000 22 O 4.484699 0.000000 23 O 2.275268 2.275171 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 -2.397926 0.780619 -0.576773 2 6 0 -2.396593 -0.777411 -0.582712 3 6 0 -1.311309 -1.366389 0.295055 4 6 0 -0.933984 -0.705121 1.459543 5 6 0 -0.932725 0.698214 1.462481 6 6 0 -1.310431 1.364777 0.301273 7 1 0 -1.159448 -2.441094 0.227238 8 1 0 -3.356808 -1.142921 -0.195452 9 1 0 -2.320382 -1.169437 -1.602456 10 1 0 -2.326213 1.180674 -1.593691 11 1 0 -3.357056 1.141461 -0.182470 12 1 0 -0.428772 -1.246996 2.254498 13 1 0 -0.425917 1.235812 2.259324 14 1 0 -1.156463 2.439382 0.236923 15 6 0 0.381343 0.696694 -1.056634 16 1 0 0.003075 1.342135 -1.837860 17 6 0 0.382408 -0.697186 -1.056453 18 1 0 0.006863 -1.343452 -1.838295 19 6 0 1.509162 -1.140934 -0.206366 20 6 0 1.507417 1.142649 -0.207200 21 8 0 1.934955 2.243500 0.015236 22 8 0 1.937804 -2.241198 0.016894 23 8 0 2.069359 0.001320 0.377738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239951 0.8479052 0.6468308 Standard basis: 6-31G(d,p) (6D, 7F) There are 245 symmetry adapted cartesian basis functions of A symmetry. There are 245 symmetry adapted basis functions of A symmetry. 245 basis functions, 434 primitive gaussians, 245 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3937341147 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= 245 RedAO= T EigKep= 7.78D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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. 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) = -612.698357404 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 245 NBasis= 245 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 245 NOA= 47 NOB= 47 NVA= 198 NVB= 198 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= 1.29D-14 1.39D-09 XBig12= 1.77D+02 8.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.29D-14 1.39D-09 XBig12= 3.56D+01 7.64D-01. 69 vectors produced by pass 2 Test12= 1.29D-14 1.39D-09 XBig12= 6.71D-01 1.35D-01. 69 vectors produced by pass 3 Test12= 1.29D-14 1.39D-09 XBig12= 5.23D-03 1.39D-02. 69 vectors produced by pass 4 Test12= 1.29D-14 1.39D-09 XBig12= 1.18D-05 5.89D-04. 63 vectors produced by pass 5 Test12= 1.29D-14 1.39D-09 XBig12= 1.18D-08 1.83D-05. 5 vectors produced by pass 6 Test12= 1.29D-14 1.39D-09 XBig12= 9.56D-12 3.55D-07. 3 vectors produced by pass 7 Test12= 1.29D-14 1.39D-09 XBig12= 9.15D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 110.91 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) (A) (A) (A) (A) (A) (A) (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 -- -19.20141 -19.14560 -19.14558 -10.32376 -10.32374 Alpha occ. eigenvalues -- -10.23178 -10.23171 -10.22593 -10.22536 -10.21744 Alpha occ. eigenvalues -- -10.21726 -10.21011 -10.20958 -1.12108 -1.05667 Alpha occ. eigenvalues -- -1.01848 -0.87294 -0.81572 -0.77181 -0.77023 Alpha occ. eigenvalues -- -0.68418 -0.64097 -0.62263 -0.61466 -0.57370 Alpha occ. eigenvalues -- -0.53401 -0.50288 -0.49386 -0.48951 -0.47025 Alpha occ. eigenvalues -- -0.46021 -0.44508 -0.43810 -0.43422 -0.42601 Alpha occ. eigenvalues -- -0.41979 -0.39952 -0.38853 -0.38095 -0.36447 Alpha occ. eigenvalues -- -0.35744 -0.34468 -0.31592 -0.29692 -0.27225 Alpha occ. eigenvalues -- -0.26699 -0.24245 Alpha virt. eigenvalues -- -0.06815 -0.05325 0.01747 0.05299 0.05745 Alpha virt. eigenvalues -- 0.09701 0.10262 0.10546 0.11919 0.13728 Alpha virt. eigenvalues -- 0.14138 0.15258 0.16624 0.17487 0.17693 Alpha virt. eigenvalues -- 0.19753 0.21196 0.22018 0.22403 0.25347 Alpha virt. eigenvalues -- 0.27367 0.27486 0.30533 0.32323 0.38806 Alpha virt. eigenvalues -- 0.39675 0.42070 0.44086 0.45335 0.45607 Alpha virt. eigenvalues -- 0.48341 0.49777 0.52168 0.53903 0.53932 Alpha virt. eigenvalues -- 0.55494 0.55934 0.56869 0.59124 0.60890 Alpha virt. eigenvalues -- 0.61819 0.63044 0.64030 0.65469 0.67584 Alpha virt. eigenvalues -- 0.69501 0.71096 0.72444 0.74817 0.77063 Alpha virt. eigenvalues -- 0.77173 0.77601 0.80264 0.80632 0.80967 Alpha virt. eigenvalues -- 0.81916 0.82520 0.82695 0.83695 0.84509 Alpha virt. eigenvalues -- 0.85216 0.85805 0.88881 0.89292 0.90811 Alpha virt. eigenvalues -- 0.92626 0.93605 0.96706 0.99313 1.02116 Alpha virt. eigenvalues -- 1.02402 1.04281 1.05958 1.07281 1.07798 Alpha virt. eigenvalues -- 1.14047 1.14205 1.16930 1.18900 1.21761 Alpha virt. eigenvalues -- 1.23328 1.29179 1.31840 1.32767 1.34685 Alpha virt. eigenvalues -- 1.35921 1.36827 1.36905 1.41680 1.42936 Alpha virt. eigenvalues -- 1.48035 1.48511 1.49030 1.58594 1.58877 Alpha virt. eigenvalues -- 1.63941 1.64878 1.66090 1.69254 1.70337 Alpha virt. eigenvalues -- 1.73785 1.77257 1.77294 1.78303 1.79246 Alpha virt. eigenvalues -- 1.80750 1.81680 1.82400 1.82773 1.85253 Alpha virt. eigenvalues -- 1.86022 1.89651 1.90248 1.92919 1.94138 Alpha virt. eigenvalues -- 1.96066 1.98054 1.98300 2.00985 2.01410 Alpha virt. eigenvalues -- 2.02647 2.04032 2.04090 2.07079 2.11245 Alpha virt. eigenvalues -- 2.13802 2.17001 2.19255 2.22755 2.24932 Alpha virt. eigenvalues -- 2.24958 2.27912 2.28055 2.30150 2.33888 Alpha virt. eigenvalues -- 2.34273 2.34656 2.37585 2.37926 2.40851 Alpha virt. eigenvalues -- 2.41250 2.42851 2.44967 2.46952 2.47465 Alpha virt. eigenvalues -- 2.48233 2.54439 2.55074 2.55255 2.56417 Alpha virt. eigenvalues -- 2.56784 2.57959 2.58431 2.62771 2.65160 Alpha virt. eigenvalues -- 2.67954 2.67990 2.70747 2.71159 2.73022 Alpha virt. eigenvalues -- 2.73540 2.74899 2.75321 2.83158 2.86838 Alpha virt. eigenvalues -- 2.87642 2.92451 2.93848 2.97028 3.01170 Alpha virt. eigenvalues -- 3.01559 3.06763 3.11549 3.21163 3.21614 Alpha virt. eigenvalues -- 3.24863 3.27463 3.28829 3.30633 3.33051 Alpha virt. eigenvalues -- 3.37788 3.43618 3.51621 3.64970 3.73448 Alpha virt. eigenvalues -- 4.05662 4.12046 4.15308 4.32761 4.33205 Alpha virt. eigenvalues -- 4.42223 4.51023 4.55253 4.63245 4.66627 Alpha virt. eigenvalues -- 4.69058 4.85682 5.04844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953234 0.331024 -0.033804 -0.026805 -0.035477 0.371141 2 C 0.331024 4.953506 0.371053 -0.035423 -0.026868 -0.033754 3 C -0.033804 0.371053 4.958865 0.540103 -0.047266 -0.022974 4 C -0.026805 -0.035423 0.540103 4.848975 0.512556 -0.047308 5 C -0.035477 -0.026868 -0.047266 0.512556 4.849059 0.540053 6 C 0.371141 -0.033754 -0.022974 -0.047308 0.540053 4.959008 7 H 0.004756 -0.044175 0.376621 -0.037324 0.006678 0.000215 8 H -0.032151 0.385498 -0.036161 -0.005901 0.001673 0.001807 9 H -0.030072 0.373493 -0.033726 0.003738 0.000759 0.001529 10 H 0.373589 -0.030063 0.001562 0.000755 0.003755 -0.033665 11 H 0.385530 -0.032199 0.001777 0.001697 -0.005975 -0.036292 12 H -0.000032 0.004889 -0.045257 0.383318 -0.043650 0.005382 13 H 0.004888 -0.000031 0.005373 -0.043645 0.383319 -0.045254 14 H -0.044152 0.004758 0.000214 0.006677 -0.037331 0.376618 15 C -0.012193 -0.009941 -0.019629 -0.029760 -0.004308 0.101624 16 H -0.003686 -0.000432 0.000902 0.000627 0.000286 -0.009285 17 C -0.009866 -0.012332 0.101937 -0.004378 -0.029718 -0.019503 18 H -0.000422 -0.003753 -0.009339 0.000283 0.000629 0.000905 19 C 0.000138 0.000762 -0.005555 -0.002509 -0.000769 0.000486 20 C 0.000744 0.000137 0.000486 -0.000749 -0.002535 -0.005406 21 O 0.000092 0.000000 0.000023 0.000150 -0.002327 -0.002719 22 O 0.000000 0.000091 -0.002680 -0.002328 0.000149 0.000024 23 O -0.000010 -0.000010 -0.002067 0.003515 0.003589 -0.002111 7 8 9 10 11 12 1 C 0.004756 -0.032151 -0.030072 0.373589 0.385530 -0.000032 2 C -0.044175 0.385498 0.373493 -0.030063 -0.032199 0.004889 3 C 0.376621 -0.036161 -0.033726 0.001562 0.001777 -0.045257 4 C -0.037324 -0.005901 0.003738 0.000755 0.001697 0.383318 5 C 0.006678 0.001673 0.000759 0.003755 -0.005975 -0.043650 6 C 0.000215 0.001807 0.001529 -0.033665 -0.036292 0.005382 7 H 0.590206 -0.001038 -0.001738 -0.000146 -0.000100 -0.007124 8 H -0.001038 0.604229 -0.038118 0.004376 -0.013041 -0.000082 9 H -0.001738 -0.038118 0.622444 -0.010928 0.004407 -0.000160 10 H -0.000146 0.004376 -0.010928 0.622200 -0.038071 0.000013 11 H -0.000100 -0.013041 0.004407 -0.038071 0.604295 -0.000002 12 H -0.007124 -0.000082 -0.000160 0.000013 -0.000002 0.587975 13 H -0.000127 -0.000002 0.000013 -0.000160 -0.000080 -0.006671 14 H -0.000004 -0.000101 -0.000147 -0.001790 -0.001004 -0.000127 15 C 0.001498 0.000207 0.001233 -0.005711 0.002028 -0.000040 16 H -0.000044 0.000012 -0.000217 0.004033 0.000090 0.000007 17 C -0.013552 0.002030 -0.005761 0.001210 0.000204 0.000505 18 H -0.000522 0.000091 0.004058 -0.000211 0.000013 -0.000076 19 C -0.000409 -0.000035 0.000263 -0.000024 0.000003 0.001663 20 C -0.000020 0.000003 -0.000024 0.000258 -0.000035 -0.000077 21 O 0.000000 0.000000 0.000000 0.000004 -0.000001 0.000002 22 O 0.002846 -0.000001 0.000004 0.000000 0.000000 0.000321 23 O 0.000069 0.000000 0.000000 0.000000 0.000000 -0.000316 13 14 15 16 17 18 1 C 0.004888 -0.044152 -0.012193 -0.003686 -0.009866 -0.000422 2 C -0.000031 0.004758 -0.009941 -0.000432 -0.012332 -0.003753 3 C 0.005373 0.000214 -0.019629 0.000902 0.101937 -0.009339 4 C -0.043645 0.006677 -0.029760 0.000627 -0.004378 0.000283 5 C 0.383319 -0.037331 -0.004308 0.000286 -0.029718 0.000629 6 C -0.045254 0.376618 0.101624 -0.009285 -0.019503 0.000905 7 H -0.000127 -0.000004 0.001498 -0.000044 -0.013552 -0.000522 8 H -0.000002 -0.000101 0.000207 0.000012 0.002030 0.000091 9 H 0.000013 -0.000147 0.001233 -0.000217 -0.005761 0.004058 10 H -0.000160 -0.001790 -0.005711 0.004033 0.001210 -0.000211 11 H -0.000080 -0.001004 0.002028 0.000090 0.000204 0.000013 12 H -0.006671 -0.000127 -0.000040 0.000007 0.000505 -0.000076 13 H 0.587972 -0.007117 0.000515 -0.000076 -0.000038 0.000007 14 H -0.007117 0.590036 -0.013560 -0.000501 0.001486 -0.000044 15 C 0.000515 -0.013560 5.333529 0.369252 0.365165 -0.029227 16 H -0.000076 -0.000501 0.369252 0.558750 -0.029247 -0.002793 17 C -0.000038 0.001486 0.365165 -0.029247 5.333924 0.369240 18 H 0.000007 -0.000044 -0.029227 -0.002793 0.369240 0.558596 19 C -0.000080 -0.000019 -0.033543 0.003675 0.325438 -0.027053 20 C 0.001654 -0.000402 0.325695 -0.027080 -0.033463 0.003667 21 O 0.000312 0.002893 -0.073627 0.000325 0.003802 -0.000038 22 O 0.000002 0.000000 0.003804 -0.000038 -0.073630 0.000331 23 O -0.000312 0.000071 -0.098617 0.002647 -0.098689 0.002644 19 20 21 22 23 1 C 0.000138 0.000744 0.000092 0.000000 -0.000010 2 C 0.000762 0.000137 0.000000 0.000091 -0.000010 3 C -0.005555 0.000486 0.000023 -0.002680 -0.002067 4 C -0.002509 -0.000749 0.000150 -0.002328 0.003515 5 C -0.000769 -0.002535 -0.002327 0.000149 0.003589 6 C 0.000486 -0.005406 -0.002719 0.000024 -0.002111 7 H -0.000409 -0.000020 0.000000 0.002846 0.000069 8 H -0.000035 0.000003 0.000000 -0.000001 0.000000 9 H 0.000263 -0.000024 0.000000 0.000004 0.000000 10 H -0.000024 0.000258 0.000004 0.000000 0.000000 11 H 0.000003 -0.000035 -0.000001 0.000000 0.000000 12 H 0.001663 -0.000077 0.000002 0.000321 -0.000316 13 H -0.000080 0.001654 0.000312 0.000002 -0.000312 14 H -0.000019 -0.000402 0.002893 0.000000 0.000071 15 C -0.033543 0.325695 -0.073627 0.003804 -0.098617 16 H 0.003675 -0.027080 0.000325 -0.000038 0.002647 17 C 0.325438 -0.033463 0.003802 -0.073630 -0.098689 18 H -0.027053 0.003667 -0.000038 0.000331 0.002644 19 C 4.322375 -0.025407 0.000057 0.606772 0.214656 20 C -0.025407 4.322199 0.606813 0.000060 0.214419 21 O 0.000057 0.606813 7.986968 -0.000027 -0.065145 22 O 0.606772 0.000060 -0.000027 7.986917 -0.065140 23 O 0.214656 0.214419 -0.065145 -0.065140 8.361864 Mulliken charges: 1 1 C -0.196468 2 C -0.196230 3 C -0.100461 4 C -0.066263 5 C -0.066280 6 C -0.100521 7 H 0.123435 8 H 0.126705 9 H 0.108950 10 H 0.109014 11 H 0.126758 12 H 0.119542 13 H 0.119540 14 H 0.123546 15 C -0.174395 16 H 0.132792 17 C -0.174764 18 H 0.133013 19 C 0.619116 20 C 0.619061 21 O -0.457555 22 O -0.457476 23 O -0.471060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039304 2 C 0.039426 3 C 0.022975 4 C 0.053279 5 C 0.053260 6 C 0.023026 15 C -0.041603 17 C -0.041751 19 C 0.619116 20 C 0.619061 21 O -0.457555 22 O -0.457476 23 O -0.471060 APT charges: 1 1 C 0.072412 2 C 0.072368 3 C 0.112109 4 C -0.098020 5 C -0.098227 6 C 0.112717 7 H 0.005637 8 H -0.023094 9 H -0.018943 10 H -0.018938 11 H -0.023236 12 H 0.049688 13 H 0.049716 14 H 0.005768 15 C -0.143127 16 H 0.045310 17 C -0.141428 18 H 0.045225 19 C 1.077994 20 C 1.079186 21 O -0.705843 22 O -0.705440 23 O -0.751837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030239 2 C 0.030331 3 C 0.117745 4 C -0.048332 5 C -0.048511 6 C 0.118485 15 C -0.097816 17 C -0.096202 19 C 1.077994 20 C 1.079186 21 O -0.705843 22 O -0.705440 23 O -0.751837 Electronic spatial extent (au): = 1919.6633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9154 Y= -0.0056 Z= -1.5576 Tot= 6.1171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1087 YY= -82.1006 ZZ= -69.1815 XY= -0.0019 XZ= -0.6925 YZ= 0.0089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6451 YY= -4.6370 ZZ= 8.2821 XY= -0.0019 XZ= -0.6925 YZ= 0.0089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8990 YYY= -0.0614 ZZZ= 1.7284 XYY= -27.5785 XXY= 0.0240 XXZ= -9.6350 XZZ= 7.8885 YZZ= -0.0049 YYZ= -1.0189 XYZ= 0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1270.9961 YYYY= -847.3518 ZZZZ= -372.3665 XXXY= 0.0848 XXXZ= -3.3605 YYYX= -0.0376 YYYZ= 0.0357 ZZZX= 14.3284 ZZZY= -0.0239 XXYY= -393.4564 XXZZ= -282.6493 YYZZ= -183.3767 XXYZ= 0.0495 YYXZ= 1.3054 ZZXY= -0.0242 N-N= 8.133937341147D+02 E-N=-3.054203595287D+03 KE= 6.071197758979D+02 Exact polarizability: 117.328 0.012 121.617 -1.812 -0.001 93.781 Approx polarizability: 183.561 0.066 234.496 -16.678 -0.028 172.475 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 --- -445.6506 0.0004 0.0006 0.0008 10.4665 11.3880 Low frequencies --- 14.0892 60.8932 119.9150 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2589511 23.1872342 7.1623235 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 -- -445.6506 60.8394 119.9148 Red. masses -- 7.6046 4.4099 6.2226 Frc consts -- 0.8898 0.0096 0.0527 IR Inten -- 1.4337 1.2678 0.1969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.11 -0.13 0.03 0.12 0.03 2 6 -0.01 0.00 0.01 -0.01 -0.11 0.13 -0.03 0.12 -0.03 3 6 -0.28 -0.10 0.24 0.05 0.02 0.14 -0.17 0.03 0.08 4 6 -0.01 -0.06 -0.02 0.05 0.15 0.06 -0.10 0.05 0.04 5 6 -0.01 0.06 -0.02 -0.05 0.15 -0.06 0.09 0.05 -0.04 6 6 -0.28 0.09 0.24 -0.05 0.02 -0.14 0.17 0.03 -0.08 7 1 -0.17 -0.07 0.14 0.12 0.03 0.22 -0.31 0.01 0.14 8 1 -0.10 0.02 -0.17 0.02 -0.04 0.27 -0.10 0.15 -0.17 9 1 0.13 -0.01 0.02 -0.09 -0.28 0.18 0.08 0.15 -0.03 10 1 0.12 0.01 0.02 0.09 -0.27 -0.19 -0.07 0.15 0.03 11 1 -0.10 -0.02 -0.17 -0.02 -0.04 -0.26 0.10 0.15 0.17 12 1 0.22 0.01 -0.12 0.09 0.26 0.11 -0.19 0.03 0.08 13 1 0.23 -0.01 -0.12 -0.09 0.26 -0.11 0.18 0.03 -0.08 14 1 -0.16 0.07 0.14 -0.12 0.03 -0.22 0.31 0.01 -0.14 15 6 0.27 -0.08 -0.25 0.01 0.05 0.04 -0.04 -0.15 -0.02 16 1 -0.13 0.07 0.08 0.07 0.10 0.04 -0.03 -0.21 -0.07 17 6 0.27 0.08 -0.25 -0.01 0.05 -0.04 0.04 -0.15 0.02 18 1 -0.13 -0.07 0.08 -0.07 0.10 -0.04 0.03 -0.21 0.07 19 6 0.04 0.01 -0.02 -0.01 -0.02 -0.09 0.11 -0.06 -0.02 20 6 0.04 -0.01 -0.02 0.01 -0.02 0.09 -0.11 -0.06 0.02 21 8 -0.01 0.00 0.01 0.00 -0.04 0.20 -0.29 0.00 0.11 22 8 -0.01 0.00 0.01 0.00 -0.04 -0.20 0.29 0.00 -0.11 23 8 0.01 0.00 0.04 0.00 -0.07 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 126.9587 166.1946 175.8877 Red. masses -- 6.9963 4.4196 15.1046 Frc consts -- 0.0664 0.0719 0.2753 IR Inten -- 4.0672 0.0189 2.3611 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.07 -0.14 0.03 0.09 0.00 0.00 0.02 2 6 0.05 0.00 0.06 0.14 0.04 -0.09 0.00 0.00 0.03 3 6 0.14 0.00 -0.05 0.22 0.12 -0.10 0.01 0.00 0.00 4 6 0.26 0.00 -0.09 0.07 0.11 -0.03 0.06 0.00 -0.01 5 6 0.26 0.00 -0.09 -0.07 0.11 0.03 0.06 0.00 -0.01 6 6 0.14 0.00 -0.06 -0.22 0.12 0.10 0.02 0.00 0.00 7 1 0.15 0.01 -0.08 0.24 0.13 -0.08 -0.01 -0.01 0.01 8 1 0.09 0.00 0.17 0.19 -0.18 -0.19 0.01 0.00 0.05 9 1 -0.06 0.00 0.06 0.27 0.17 -0.14 -0.02 0.00 0.02 10 1 -0.06 0.00 0.06 -0.27 0.17 0.14 -0.02 0.00 0.02 11 1 0.09 0.00 0.17 -0.19 -0.19 0.18 0.01 0.00 0.04 12 1 0.36 0.00 -0.15 0.10 0.13 -0.04 0.07 0.00 -0.02 13 1 0.36 0.00 -0.15 -0.10 0.13 0.04 0.08 0.00 -0.02 14 1 0.15 -0.01 -0.08 -0.24 0.13 0.08 -0.01 0.01 0.01 15 6 0.03 0.00 -0.17 0.04 -0.09 -0.07 0.00 0.00 -0.03 16 1 0.06 0.01 -0.18 -0.01 -0.11 -0.05 0.09 -0.02 -0.09 17 6 0.03 0.00 -0.17 -0.04 -0.09 0.07 0.00 0.00 -0.03 18 1 0.06 -0.01 -0.17 0.01 -0.11 0.05 0.09 0.02 -0.09 19 6 -0.11 -0.01 0.01 0.03 -0.06 0.02 -0.08 0.02 0.06 20 6 -0.12 0.01 0.01 -0.03 -0.06 -0.02 -0.08 -0.02 0.06 21 8 -0.21 0.01 0.15 -0.06 -0.06 0.03 0.26 -0.08 -0.30 22 8 -0.21 -0.02 0.15 0.06 -0.06 -0.03 0.26 0.08 -0.30 23 8 -0.20 0.00 0.08 0.00 -0.07 0.00 -0.53 0.00 0.55 7 8 9 A A A Frequencies -- 206.2116 241.4256 365.0368 Red. masses -- 2.0610 3.8830 3.2575 Frc consts -- 0.0516 0.1333 0.2557 IR Inten -- 1.1088 2.8094 0.1737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.11 0.23 0.00 -0.08 -0.03 0.00 0.11 2 6 0.08 -0.06 -0.11 0.23 0.00 -0.08 -0.03 0.00 0.11 3 6 -0.06 -0.03 0.08 0.08 -0.01 0.10 0.10 0.02 -0.05 4 6 -0.06 0.04 0.04 -0.07 0.00 0.15 -0.17 0.00 0.06 5 6 0.06 0.04 -0.04 -0.07 0.00 0.15 -0.17 0.00 0.06 6 6 0.06 -0.03 -0.08 0.08 0.01 0.10 0.10 -0.02 -0.05 7 1 -0.05 -0.03 0.14 0.10 0.00 0.13 0.17 0.03 -0.08 8 1 0.02 -0.21 -0.42 0.15 0.01 -0.26 0.04 0.01 0.30 9 1 0.39 0.08 -0.14 0.40 0.00 -0.07 -0.23 0.00 0.09 10 1 -0.40 0.08 0.14 0.40 0.00 -0.06 -0.23 0.00 0.09 11 1 -0.02 -0.22 0.42 0.15 -0.02 -0.25 0.05 -0.01 0.30 12 1 -0.11 0.05 0.09 -0.20 0.00 0.23 -0.36 0.01 0.19 13 1 0.11 0.05 -0.09 -0.20 0.00 0.23 -0.36 -0.01 0.19 14 1 0.05 -0.03 -0.14 0.10 0.00 0.12 0.17 -0.03 -0.08 15 6 -0.03 0.04 0.03 -0.03 -0.01 -0.04 0.09 0.01 -0.15 16 1 0.01 0.05 0.02 -0.08 0.01 0.00 0.11 0.00 -0.18 17 6 0.03 0.04 -0.03 -0.03 0.01 -0.04 0.09 -0.01 -0.15 18 1 -0.01 0.05 -0.02 -0.08 -0.01 0.00 0.11 0.00 -0.18 19 6 -0.02 0.01 -0.02 -0.06 0.00 -0.04 0.03 0.00 -0.05 20 6 0.02 0.01 0.02 -0.06 0.00 -0.04 0.03 0.00 -0.05 21 8 0.06 0.00 0.01 -0.10 0.02 -0.06 0.04 -0.02 0.05 22 8 -0.06 0.00 -0.01 -0.10 -0.02 -0.06 0.04 0.02 0.05 23 8 0.00 0.00 0.00 -0.07 0.00 -0.02 -0.05 0.00 -0.02 10 11 12 A A A Frequencies -- 408.8056 415.7711 537.1016 Red. masses -- 9.2455 6.2599 4.6518 Frc consts -- 0.9104 0.6376 0.7907 IR Inten -- 7.9368 1.1862 0.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.07 -0.04 0.08 -0.02 -0.16 0.17 -0.11 2 6 0.05 0.00 -0.07 0.04 0.08 0.02 0.16 0.17 0.11 3 6 -0.05 0.00 0.06 0.02 0.02 0.03 0.13 -0.03 0.09 4 6 0.06 0.00 0.02 0.11 0.02 -0.03 -0.05 -0.17 0.20 5 6 0.06 0.00 0.02 -0.11 0.02 0.03 0.05 -0.17 -0.20 6 6 -0.05 0.00 0.06 -0.02 0.02 -0.03 -0.13 -0.03 -0.09 7 1 -0.12 -0.02 0.11 0.04 0.04 -0.04 -0.06 -0.05 -0.08 8 1 -0.02 0.00 -0.22 0.04 0.07 0.03 0.21 0.10 0.17 9 1 0.20 0.00 -0.05 0.02 0.06 0.03 0.12 0.11 0.13 10 1 0.20 0.00 -0.05 -0.02 0.06 -0.03 -0.12 0.10 -0.13 11 1 -0.02 0.00 -0.22 -0.04 0.07 -0.03 -0.21 0.11 -0.18 12 1 0.10 -0.01 -0.01 0.22 0.07 -0.07 -0.21 -0.06 0.38 13 1 0.10 0.01 -0.01 -0.23 0.07 0.07 0.21 -0.06 -0.38 14 1 -0.12 0.02 0.11 -0.04 0.04 0.04 0.06 -0.05 0.08 15 6 -0.18 0.02 -0.08 -0.25 0.03 0.29 -0.02 -0.02 -0.01 16 1 -0.26 -0.01 -0.07 -0.20 0.15 0.36 -0.04 -0.04 -0.02 17 6 -0.18 -0.02 -0.07 0.25 0.03 -0.29 0.02 -0.02 0.01 18 1 -0.27 0.01 -0.06 0.20 0.15 -0.36 0.04 -0.04 0.02 19 6 -0.08 0.02 -0.09 0.12 -0.07 -0.13 0.00 0.02 0.00 20 6 -0.08 -0.02 -0.09 -0.12 -0.07 0.13 0.00 0.02 0.00 21 8 0.26 -0.22 0.24 -0.03 -0.06 -0.14 0.03 0.00 0.02 22 8 0.25 0.22 0.24 0.03 -0.06 0.14 -0.03 0.00 -0.02 23 8 -0.20 0.00 -0.24 0.00 -0.06 0.00 0.00 0.03 0.00 13 14 15 A A A Frequencies -- 553.0838 591.5268 600.5382 Red. masses -- 3.0302 5.9657 4.7897 Frc consts -- 0.5461 1.2299 1.0177 IR Inten -- 0.4455 0.1562 5.8819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.02 -0.16 -0.06 -0.13 0.02 -0.03 0.01 2 6 0.02 0.07 0.02 -0.16 0.06 -0.13 -0.03 -0.03 -0.02 3 6 -0.07 -0.05 0.10 -0.02 0.31 0.01 0.01 0.02 -0.05 4 6 0.23 -0.04 -0.04 0.10 0.03 0.21 -0.08 0.05 -0.03 5 6 -0.23 -0.04 0.04 0.10 -0.03 0.21 0.08 0.05 0.03 6 6 0.07 -0.05 -0.10 -0.02 -0.31 0.01 -0.01 0.02 0.05 7 1 -0.05 -0.04 -0.02 -0.12 0.30 0.01 -0.01 0.02 0.04 8 1 -0.06 0.06 -0.20 -0.13 -0.11 -0.21 0.02 -0.01 0.12 9 1 0.21 0.09 0.03 0.08 -0.04 -0.07 -0.15 -0.05 -0.02 10 1 -0.21 0.09 -0.03 0.08 0.04 -0.07 0.15 -0.05 0.02 11 1 0.06 0.06 0.20 -0.13 0.11 -0.21 -0.02 0.00 -0.12 12 1 0.49 0.05 -0.14 0.06 -0.21 0.07 -0.16 -0.01 -0.01 13 1 -0.49 0.05 0.14 0.06 0.21 0.07 0.17 -0.01 0.01 14 1 0.05 -0.04 0.02 -0.12 -0.30 0.01 0.00 0.01 -0.04 15 6 -0.02 -0.04 -0.06 0.05 0.03 -0.05 -0.20 -0.12 -0.02 16 1 0.00 -0.15 -0.16 0.12 -0.03 -0.13 -0.40 -0.33 -0.10 17 6 0.02 -0.04 0.06 0.05 -0.02 -0.05 0.20 -0.12 0.02 18 1 0.00 -0.15 0.16 0.11 0.04 -0.14 0.40 -0.33 0.10 19 6 -0.01 0.03 0.05 0.05 -0.07 -0.05 0.15 0.11 0.08 20 6 0.01 0.03 -0.05 0.05 0.07 -0.05 -0.15 0.11 -0.08 21 8 0.04 0.00 0.05 0.01 0.09 0.02 0.15 -0.06 0.11 22 8 -0.04 0.00 -0.05 0.01 -0.09 0.02 -0.15 -0.06 -0.11 23 8 0.00 0.04 0.00 -0.05 0.00 0.01 0.00 0.13 0.00 16 17 18 A A A Frequencies -- 625.1555 717.3273 730.3751 Red. masses -- 9.4272 8.0371 4.3145 Frc consts -- 2.1707 2.4366 1.3560 IR Inten -- 3.5155 22.5733 16.1004 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.04 0.01 0.00 -0.01 -0.01 0.01 0.00 2 6 0.05 -0.02 0.04 -0.01 0.00 0.01 -0.01 -0.01 0.00 3 6 -0.02 -0.13 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 4 6 -0.02 0.00 -0.07 -0.02 -0.03 0.03 -0.03 0.00 0.00 5 6 -0.02 0.00 -0.07 0.02 -0.03 -0.03 -0.03 0.00 0.00 6 6 -0.02 0.13 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 7 1 -0.11 -0.15 0.09 0.12 0.03 -0.11 0.14 0.02 -0.08 8 1 0.02 0.03 0.02 -0.02 0.00 -0.02 -0.01 -0.02 -0.03 9 1 0.01 0.03 0.02 0.04 -0.02 0.03 0.01 0.01 -0.01 10 1 0.00 -0.03 0.02 -0.04 -0.02 -0.03 0.01 -0.01 -0.01 11 1 0.02 -0.03 0.02 0.02 0.00 0.02 -0.01 0.02 -0.03 12 1 -0.06 0.08 0.00 -0.03 -0.03 0.03 0.17 0.04 -0.10 13 1 -0.06 -0.08 0.00 0.03 -0.03 -0.03 0.17 -0.04 -0.10 14 1 -0.11 0.15 0.09 -0.12 0.03 0.11 0.14 -0.02 -0.08 15 6 -0.01 0.05 0.06 -0.14 0.35 -0.15 -0.04 -0.01 0.06 16 1 -0.26 -0.22 -0.04 0.01 0.29 -0.29 -0.44 0.04 0.31 17 6 -0.01 -0.05 0.06 0.14 0.35 0.14 -0.04 0.01 0.06 18 1 -0.26 0.23 -0.04 -0.01 0.29 0.28 -0.44 -0.04 0.31 19 6 0.04 -0.33 -0.08 0.12 -0.04 0.27 0.22 0.07 -0.24 20 6 0.04 0.33 -0.08 -0.12 -0.04 -0.26 0.22 -0.07 -0.24 21 8 0.10 0.35 0.07 -0.10 -0.18 0.00 -0.07 -0.03 0.05 22 8 0.10 -0.35 0.07 0.10 -0.18 0.00 -0.07 0.02 0.05 23 8 -0.22 0.00 -0.09 0.00 -0.10 0.00 -0.06 0.00 0.16 19 20 21 A A A Frequencies -- 748.3449 758.9449 810.3222 Red. masses -- 1.2548 8.4434 1.2271 Frc consts -- 0.4140 2.8654 0.4747 IR Inten -- 15.8217 1.7776 28.0373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.04 0.00 0.00 -0.05 0.03 0.04 2 6 0.00 -0.02 0.00 0.04 0.00 0.00 -0.05 -0.03 0.04 3 6 0.01 0.03 0.00 0.02 0.00 -0.02 0.01 -0.05 0.00 4 6 -0.06 -0.01 0.02 -0.01 0.02 -0.02 -0.01 0.00 0.01 5 6 -0.06 0.01 0.02 0.01 0.02 0.02 -0.01 0.00 0.01 6 6 0.01 -0.03 0.00 -0.02 0.00 0.02 0.01 0.05 0.00 7 1 0.39 0.10 -0.25 0.00 0.00 0.00 0.09 -0.04 -0.02 8 1 -0.01 -0.01 -0.02 0.08 -0.01 0.10 -0.11 -0.23 -0.30 9 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 0.28 0.21 -0.02 10 1 0.03 0.01 0.00 0.06 -0.01 0.00 0.28 -0.21 -0.03 11 1 -0.01 0.01 -0.02 -0.08 -0.01 -0.10 -0.12 0.23 -0.30 12 1 0.41 0.06 -0.23 -0.06 0.00 0.00 0.12 0.07 -0.02 13 1 0.41 -0.06 -0.23 0.06 0.00 0.00 0.12 -0.07 -0.02 14 1 0.40 -0.10 -0.25 0.00 0.00 -0.01 0.10 0.04 -0.02 15 6 0.01 -0.02 0.00 -0.13 -0.05 0.21 -0.02 0.02 0.00 16 1 -0.15 0.01 0.11 -0.28 -0.11 0.23 0.33 -0.09 -0.26 17 6 0.01 0.02 0.00 0.13 -0.05 -0.21 -0.02 -0.02 0.00 18 1 -0.15 -0.02 0.11 0.28 -0.11 -0.23 0.33 0.09 -0.26 19 6 -0.04 -0.02 0.04 -0.38 -0.05 0.32 0.02 0.01 -0.02 20 6 -0.04 0.02 0.04 0.38 -0.05 -0.32 0.02 -0.01 -0.02 21 8 0.02 0.01 -0.01 -0.08 0.06 0.09 -0.01 0.00 0.00 22 8 0.02 -0.01 -0.01 0.08 0.06 -0.09 -0.01 0.00 0.00 23 8 -0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 836.1596 847.0107 860.6402 Red. masses -- 2.7495 1.5594 1.3143 Frc consts -- 1.1326 0.6592 0.5736 IR Inten -- 1.1854 0.7336 22.9461 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.17 0.14 -0.08 0.02 0.00 0.07 -0.03 0.00 2 6 0.09 0.17 0.14 0.08 0.02 0.00 0.07 0.03 0.00 3 6 -0.05 0.11 -0.05 0.02 -0.07 -0.02 -0.05 0.02 0.01 4 6 -0.03 0.01 -0.07 0.04 0.04 -0.09 -0.04 0.01 0.01 5 6 -0.03 -0.01 -0.07 -0.04 0.04 0.09 -0.04 -0.01 0.01 6 6 -0.05 -0.11 -0.05 -0.01 -0.07 0.02 -0.05 -0.02 0.01 7 1 -0.27 0.09 -0.12 -0.46 -0.16 0.33 -0.13 0.01 0.02 8 1 0.07 -0.08 -0.13 0.15 0.01 0.16 0.07 0.24 0.19 9 1 0.30 0.40 0.07 -0.11 0.00 -0.01 -0.13 -0.15 0.06 10 1 0.31 -0.40 0.07 0.11 0.01 0.01 -0.13 0.15 0.06 11 1 0.07 0.09 -0.13 -0.15 0.01 -0.16 0.07 -0.24 0.18 12 1 -0.06 -0.04 -0.10 -0.25 -0.02 0.05 0.28 0.03 -0.17 13 1 -0.06 0.04 -0.10 0.24 -0.02 -0.05 0.28 -0.03 -0.17 14 1 -0.26 -0.09 -0.13 0.46 -0.16 -0.33 -0.13 -0.01 0.02 15 6 0.01 0.00 0.00 0.01 0.03 -0.02 -0.02 0.01 0.03 16 1 -0.11 0.05 0.10 0.00 0.04 0.00 0.35 -0.14 -0.29 17 6 0.01 0.00 0.00 -0.01 0.03 0.01 -0.02 -0.01 0.03 18 1 -0.11 -0.05 0.10 -0.01 0.04 0.01 0.35 0.14 -0.28 19 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.01 -0.03 20 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.2256 902.2842 914.0471 Red. masses -- 8.3159 3.2554 2.8262 Frc consts -- 3.9091 1.5615 1.3912 IR Inten -- 4.6537 128.3507 19.8815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.08 0.02 0.03 -0.11 -0.03 -0.07 2 6 -0.03 -0.01 0.00 -0.08 0.02 -0.03 0.11 -0.03 0.07 3 6 0.00 0.00 0.00 0.05 -0.06 0.01 -0.09 0.11 -0.01 4 6 0.02 -0.01 -0.02 0.02 0.02 0.04 -0.03 -0.03 -0.05 5 6 0.03 0.01 -0.01 -0.02 0.02 -0.04 0.03 -0.03 0.05 6 6 0.00 0.00 0.00 -0.05 -0.06 -0.01 0.09 0.11 0.01 7 1 0.06 0.01 -0.05 0.01 -0.08 0.10 -0.09 0.12 -0.12 8 1 0.00 -0.08 0.01 -0.15 0.11 -0.13 0.18 -0.17 0.14 9 1 -0.01 0.02 -0.01 -0.03 0.13 -0.07 0.15 -0.22 0.15 10 1 -0.01 -0.03 -0.02 0.03 0.13 0.07 -0.15 -0.22 -0.15 11 1 -0.01 0.08 0.00 0.15 0.11 0.13 -0.18 -0.17 -0.14 12 1 -0.17 -0.05 0.08 0.00 0.14 0.14 0.03 -0.21 -0.21 13 1 -0.16 0.04 0.08 0.00 0.14 -0.14 -0.03 -0.21 0.21 14 1 0.06 -0.01 -0.04 -0.01 -0.08 -0.10 0.10 0.12 0.12 15 6 0.31 -0.03 0.28 0.01 -0.02 -0.03 -0.06 -0.01 -0.01 16 1 0.31 -0.14 0.22 -0.47 0.03 0.26 0.14 -0.19 -0.27 17 6 0.31 0.04 0.28 -0.01 -0.02 0.03 0.06 -0.01 0.01 18 1 0.28 0.13 0.24 0.47 0.04 -0.25 -0.14 -0.19 0.27 19 6 -0.01 0.08 -0.04 0.04 0.11 0.04 -0.01 0.06 -0.02 20 6 -0.01 -0.08 -0.04 -0.04 0.11 -0.04 0.01 0.06 0.02 21 8 -0.07 -0.09 -0.03 0.01 0.08 0.00 0.01 0.07 -0.01 22 8 -0.07 0.08 -0.03 -0.01 0.08 0.00 -0.01 0.07 0.01 23 8 -0.33 0.01 -0.29 0.00 -0.30 0.00 0.00 -0.20 0.00 28 29 30 A A A Frequencies -- 937.7153 983.7538 987.3078 Red. masses -- 1.4511 1.8069 1.2810 Frc consts -- 0.7518 1.0303 0.7357 IR Inten -- 0.3974 5.3723 4.2114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 -0.07 0.04 -0.02 -0.01 0.04 0.00 2 6 0.01 -0.03 0.05 0.07 0.03 0.02 -0.01 -0.04 0.00 3 6 -0.03 0.08 -0.01 0.00 -0.09 0.00 0.07 0.02 -0.01 4 6 0.01 -0.03 0.00 -0.14 0.04 -0.02 -0.05 0.03 0.00 5 6 -0.01 -0.03 0.00 0.13 0.04 0.02 -0.06 -0.03 0.00 6 6 0.03 0.08 0.01 0.01 -0.09 0.00 0.07 -0.02 -0.01 7 1 -0.24 0.05 0.01 0.07 -0.08 0.02 -0.35 -0.07 0.41 8 1 0.00 -0.10 -0.05 0.09 0.06 0.08 0.04 -0.17 0.01 9 1 0.20 -0.11 0.10 -0.04 0.03 0.02 0.01 0.00 -0.02 10 1 -0.20 -0.11 -0.10 0.04 0.04 -0.02 0.01 0.00 -0.02 11 1 0.00 -0.10 0.04 -0.09 0.07 -0.08 0.04 0.17 0.01 12 1 0.03 -0.09 -0.05 0.51 0.12 -0.37 0.27 0.11 -0.15 13 1 -0.03 -0.09 0.05 -0.50 0.12 0.36 0.28 -0.11 -0.16 14 1 0.24 0.05 -0.01 -0.08 -0.08 -0.01 -0.35 0.07 0.41 15 6 0.07 0.00 -0.01 0.02 0.00 -0.02 0.02 0.02 -0.01 16 1 -0.39 0.19 0.38 -0.11 0.07 0.10 -0.03 0.17 0.14 17 6 -0.07 -0.01 0.01 -0.02 0.00 0.02 0.02 -0.02 -0.01 18 1 0.39 0.19 -0.38 0.11 0.06 -0.10 -0.03 -0.18 0.14 19 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.04 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 31 32 33 A A A Frequencies -- 1022.4265 1026.0106 1046.9744 Red. masses -- 1.6679 2.6357 1.7870 Frc consts -- 1.0273 1.6347 1.1541 IR Inten -- 1.4811 2.5328 7.4093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.09 0.04 0.15 0.05 -0.07 -0.01 0.12 2 6 0.03 0.03 0.09 0.04 -0.15 0.05 0.07 0.00 -0.12 3 6 -0.04 -0.07 0.01 -0.05 0.13 0.04 -0.08 0.01 0.05 4 6 0.00 0.05 -0.10 -0.01 0.10 -0.12 0.05 0.00 0.03 5 6 0.00 0.05 0.10 -0.01 -0.10 -0.13 -0.05 0.00 -0.03 6 6 0.04 -0.07 -0.01 -0.05 -0.13 0.04 0.08 0.01 -0.05 7 1 0.43 0.01 -0.26 0.24 0.17 0.23 0.23 0.08 -0.17 8 1 -0.04 0.02 -0.09 0.04 -0.17 0.04 0.21 0.07 0.31 9 1 0.18 0.02 0.10 0.20 -0.32 0.13 -0.34 -0.12 -0.10 10 1 -0.18 0.03 -0.10 0.21 0.32 0.13 0.34 -0.13 0.10 11 1 0.04 0.02 0.09 0.04 0.17 0.03 -0.22 0.07 -0.31 12 1 -0.39 -0.05 0.07 -0.23 0.05 -0.04 -0.05 -0.01 0.08 13 1 0.38 -0.05 -0.07 -0.24 -0.05 -0.04 0.05 -0.01 -0.08 14 1 -0.42 0.01 0.26 0.25 -0.17 0.22 -0.23 0.08 0.17 15 6 0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 -0.04 16 1 -0.09 0.04 0.09 0.01 -0.16 -0.11 -0.26 0.03 0.11 17 6 -0.02 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 18 1 0.08 0.05 -0.10 0.01 0.16 -0.11 0.26 0.03 -0.11 19 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 20 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 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 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1060.7604 1080.2876 1110.5617 Red. masses -- 1.2459 2.4548 1.7308 Frc consts -- 0.8260 1.6879 1.2577 IR Inten -- 6.0292 36.4641 0.9150 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.00 0.03 -0.04 -0.11 -0.03 2 6 0.01 -0.01 0.01 0.03 0.00 -0.03 -0.04 0.11 -0.03 3 6 -0.04 0.00 0.01 -0.03 0.00 0.02 0.04 0.01 0.06 4 6 0.01 0.02 -0.01 0.01 0.00 0.01 -0.01 0.10 -0.05 5 6 0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.10 -0.05 6 6 -0.04 0.00 0.01 0.03 0.00 -0.02 0.04 -0.01 0.06 7 1 0.12 0.03 -0.08 0.05 0.02 -0.04 0.26 0.03 0.25 8 1 -0.03 0.08 -0.01 0.07 0.01 0.07 -0.10 0.27 -0.06 9 1 0.04 -0.07 0.03 -0.09 -0.04 -0.03 -0.10 0.15 -0.05 10 1 0.04 0.07 0.04 0.09 -0.04 0.03 -0.10 -0.15 -0.05 11 1 -0.03 -0.08 -0.01 -0.07 0.02 -0.07 -0.11 -0.27 -0.07 12 1 -0.05 0.02 0.03 0.01 -0.01 0.01 0.02 0.43 0.14 13 1 -0.05 -0.02 0.03 -0.01 -0.01 -0.01 0.02 -0.44 0.14 14 1 0.12 -0.03 -0.08 -0.05 0.02 0.04 0.26 -0.03 0.25 15 6 -0.03 0.07 -0.02 0.09 -0.07 0.11 0.00 0.00 0.00 16 1 0.30 0.56 0.21 0.54 0.29 0.18 0.00 -0.02 -0.01 17 6 -0.03 -0.07 -0.02 -0.09 -0.07 -0.11 0.00 0.00 0.00 18 1 0.31 -0.56 0.21 -0.54 0.28 -0.18 0.00 0.02 -0.01 19 6 0.03 0.01 0.00 0.11 0.09 0.13 0.00 0.00 0.00 20 6 0.03 -0.01 0.01 -0.11 0.09 -0.13 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 23 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1182.0660 1187.0520 1228.0127 Red. masses -- 1.1866 1.0429 1.1204 Frc consts -- 0.9769 0.8658 0.9954 IR Inten -- 1.0382 2.0325 16.4732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.04 2 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.00 0.04 3 6 0.03 0.04 0.06 0.00 0.00 -0.02 0.04 -0.01 -0.03 4 6 -0.01 -0.04 -0.03 0.01 0.02 0.01 -0.01 -0.02 0.00 5 6 0.01 -0.04 0.03 0.01 -0.02 0.01 -0.01 0.02 0.00 6 6 -0.03 0.04 -0.06 0.00 0.00 -0.02 0.04 0.01 -0.03 7 1 0.28 0.05 0.46 -0.25 -0.02 -0.31 -0.02 -0.03 0.12 8 1 -0.04 0.11 -0.01 -0.03 0.00 -0.03 -0.29 0.43 -0.24 9 1 -0.03 0.05 -0.03 0.15 -0.27 0.12 0.17 -0.23 0.14 10 1 0.03 0.05 0.03 0.15 0.27 0.12 0.17 0.22 0.14 11 1 0.04 0.11 0.01 -0.03 0.00 -0.03 -0.29 -0.43 -0.24 12 1 -0.07 -0.36 -0.21 0.08 0.40 0.23 -0.03 -0.19 -0.10 13 1 0.07 -0.36 0.21 0.07 -0.40 0.23 -0.02 0.19 -0.10 14 1 -0.28 0.05 -0.46 -0.25 0.02 -0.31 -0.02 0.03 0.12 15 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 16 1 -0.03 0.01 0.03 -0.07 -0.03 0.01 -0.07 -0.04 0.00 17 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 18 1 0.03 0.01 -0.03 -0.07 0.03 0.01 -0.08 0.04 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1265.1443 1283.0877 1312.7823 Red. masses -- 7.8919 1.0903 1.9803 Frc consts -- 7.4424 1.0576 2.0108 IR Inten -- 256.8748 1.3551 3.3049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.04 -0.01 0.04 0.07 0.13 0.04 2 6 0.00 0.01 -0.02 0.04 -0.01 -0.04 0.06 -0.13 0.04 3 6 0.01 0.01 0.03 0.02 0.00 -0.02 -0.07 0.02 -0.08 4 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 0.06 5 6 0.00 0.01 -0.02 0.01 0.00 0.01 0.03 -0.06 0.06 6 6 0.01 -0.01 0.03 -0.02 0.00 0.01 -0.07 -0.02 -0.08 7 1 -0.03 0.01 -0.07 -0.04 -0.01 -0.02 -0.04 0.02 0.02 8 1 0.10 -0.17 0.08 -0.18 0.49 -0.13 -0.15 0.27 -0.12 9 1 -0.02 0.01 -0.02 0.10 -0.41 0.12 -0.24 0.43 -0.20 10 1 -0.02 -0.01 -0.02 -0.10 -0.42 -0.13 -0.24 -0.42 -0.20 11 1 0.10 0.16 0.08 0.18 0.49 0.13 -0.16 -0.29 -0.13 12 1 0.02 0.08 0.03 -0.01 0.03 0.02 0.04 0.15 0.12 13 1 0.02 -0.08 0.03 0.01 0.02 -0.01 0.04 -0.15 0.12 14 1 -0.03 -0.01 -0.07 0.04 -0.01 0.02 -0.04 -0.02 0.02 15 6 -0.14 -0.07 -0.10 0.00 0.00 0.01 0.02 0.03 -0.01 16 1 -0.20 -0.24 -0.22 0.00 -0.04 -0.03 -0.12 -0.06 -0.02 17 6 -0.14 0.07 -0.10 0.00 0.00 -0.01 0.02 -0.03 -0.01 18 1 -0.20 0.24 -0.22 -0.01 -0.04 0.03 -0.13 0.06 -0.02 19 6 0.32 0.18 0.29 0.00 0.00 0.00 0.01 0.01 0.02 20 6 0.32 -0.18 0.29 0.00 0.00 0.00 0.01 -0.01 0.02 21 8 -0.03 0.08 -0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 -0.03 -0.08 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 -0.20 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.01 43 44 45 A A A Frequencies -- 1337.0050 1362.6680 1399.8977 Red. masses -- 1.8517 1.3259 1.5767 Frc consts -- 1.9502 1.4505 1.8206 IR Inten -- 0.5816 0.4570 2.6518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.05 0.08 0.04 -0.07 -0.05 -0.06 2 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 0.07 -0.05 0.06 3 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.07 0.04 -0.08 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.06 -0.02 5 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 -0.06 0.02 6 6 -0.01 0.00 0.00 0.02 -0.01 0.03 0.07 0.04 0.08 7 1 -0.01 0.00 0.00 0.18 -0.01 0.27 0.19 0.05 0.32 8 1 -0.01 0.01 -0.01 0.14 -0.29 0.11 -0.07 0.17 -0.09 9 1 0.03 -0.08 0.03 0.20 -0.37 0.15 -0.11 0.23 -0.06 10 1 -0.03 -0.08 -0.03 -0.20 -0.37 -0.15 0.11 0.23 0.06 11 1 0.01 0.01 0.01 -0.14 -0.28 -0.11 0.07 0.17 0.09 12 1 -0.01 -0.01 -0.01 0.04 0.23 0.13 0.06 0.39 0.25 13 1 0.01 -0.01 0.01 -0.04 0.23 -0.13 -0.06 0.39 -0.25 14 1 0.01 0.00 0.00 -0.18 -0.01 -0.27 -0.19 0.05 -0.32 15 6 -0.12 -0.07 -0.12 0.01 0.00 0.01 -0.01 0.00 -0.01 16 1 0.26 0.58 0.22 -0.01 -0.03 -0.01 0.02 0.03 0.01 17 6 0.12 -0.07 0.12 -0.01 0.00 -0.01 0.01 0.00 0.01 18 1 -0.26 0.58 -0.22 0.01 -0.03 0.01 -0.02 0.03 -0.01 19 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1431.9895 1475.7429 1497.8528 Red. masses -- 3.0377 1.9868 1.1006 Frc consts -- 3.6701 2.5493 1.4549 IR Inten -- 27.7928 2.6924 3.0378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.01 0.03 -0.01 -0.03 0.04 -0.03 2 6 0.00 0.07 0.00 -0.01 -0.03 -0.02 0.03 0.04 0.03 3 6 -0.07 -0.06 -0.06 0.08 0.01 0.13 0.00 -0.01 -0.01 4 6 0.01 0.07 0.04 -0.02 0.09 -0.05 0.01 0.01 0.02 5 6 0.01 -0.07 0.04 -0.02 -0.09 -0.05 -0.01 0.01 -0.02 6 6 -0.07 0.06 -0.06 0.08 -0.01 0.13 0.00 -0.01 0.01 7 1 0.23 -0.03 0.16 -0.27 0.00 -0.46 0.01 -0.01 0.02 8 1 0.13 -0.24 0.05 -0.07 0.09 -0.05 -0.07 -0.24 -0.42 9 1 0.09 -0.22 0.12 -0.12 0.13 -0.09 -0.44 -0.22 0.07 10 1 0.09 0.22 0.12 -0.13 -0.13 -0.09 0.44 -0.22 -0.07 11 1 0.13 0.24 0.05 -0.07 -0.08 -0.05 0.07 -0.24 0.42 12 1 0.01 -0.09 -0.06 -0.08 -0.21 -0.24 -0.01 -0.07 -0.02 13 1 0.01 0.09 -0.06 -0.08 0.21 -0.24 0.01 -0.07 0.02 14 1 0.23 0.03 0.16 -0.27 0.00 -0.46 -0.02 -0.01 -0.02 15 6 0.05 0.25 0.00 0.01 0.09 0.00 0.00 0.00 0.00 16 1 -0.35 -0.15 -0.17 -0.07 -0.03 -0.08 -0.01 0.00 0.00 17 6 0.05 -0.25 0.00 0.01 -0.09 0.00 0.00 0.00 0.00 18 1 -0.35 0.15 -0.17 -0.07 0.03 -0.08 0.01 0.00 0.00 19 6 0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 21 8 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1518.7638 1551.7471 1583.8475 Red. masses -- 1.1799 3.6950 3.5103 Frc consts -- 1.6036 5.2422 5.1883 IR Inten -- 6.6169 4.1735 9.6011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.00 0.03 2 6 -0.04 -0.03 -0.03 -0.03 0.02 -0.01 -0.02 0.00 -0.03 3 6 0.00 0.01 0.01 -0.03 -0.10 -0.07 0.09 0.08 0.19 4 6 0.00 -0.05 -0.02 0.02 0.27 0.09 -0.08 -0.11 -0.20 5 6 0.00 0.05 -0.01 0.02 -0.27 0.09 0.08 -0.11 0.20 6 6 0.00 -0.01 0.01 -0.03 0.10 -0.07 -0.09 0.08 -0.19 7 1 -0.01 0.01 0.02 -0.01 -0.11 -0.10 -0.17 0.09 -0.24 8 1 0.06 0.24 0.42 0.09 0.04 0.28 -0.04 -0.07 -0.13 9 1 0.44 0.22 -0.07 0.34 0.01 0.03 -0.23 -0.01 -0.04 10 1 0.44 -0.22 -0.07 0.34 -0.01 0.03 0.23 -0.01 0.04 11 1 0.06 -0.24 0.42 0.09 -0.04 0.27 0.04 -0.07 0.13 12 1 0.01 0.04 0.04 -0.04 -0.26 -0.24 0.00 0.45 0.11 13 1 0.01 -0.04 0.04 -0.04 0.27 -0.24 0.00 0.45 -0.11 14 1 -0.01 -0.01 0.02 -0.01 0.11 -0.10 0.17 0.09 0.24 15 6 0.00 0.04 0.00 0.00 -0.15 -0.02 0.01 0.00 0.00 16 1 -0.04 -0.02 -0.03 0.06 0.04 0.14 -0.03 0.00 0.02 17 6 0.00 -0.04 0.00 0.00 0.15 -0.02 -0.01 0.00 0.00 18 1 -0.04 0.02 -0.03 0.06 -0.04 0.14 0.03 0.00 -0.02 19 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.1407 1912.6428 3024.6017 Red. masses -- 12.7687 12.5384 1.0690 Frc consts -- 25.8352 27.0246 5.7621 IR Inten -- 567.5339 270.6928 17.2052 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 -0.05 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.00 3 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 8 1 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.58 -0.21 0.25 9 1 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.07 -0.20 10 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.07 0.21 11 1 0.01 0.01 0.00 -0.01 -0.02 0.00 0.59 -0.21 -0.25 12 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 15 6 -0.03 -0.05 -0.03 0.04 0.04 0.02 0.00 0.00 0.00 16 1 0.05 0.11 0.04 -0.06 -0.12 -0.03 0.00 0.00 0.00 17 6 0.03 -0.05 0.03 0.04 -0.04 0.02 0.00 0.00 0.00 18 1 -0.05 0.11 -0.04 -0.06 0.12 -0.03 0.00 0.00 0.00 19 6 -0.26 0.50 -0.15 -0.23 0.53 -0.13 0.00 0.00 0.00 20 6 0.25 0.50 0.15 -0.23 -0.53 -0.13 0.00 0.00 0.00 21 8 -0.14 -0.34 -0.08 0.13 0.32 0.07 0.00 0.00 0.00 22 8 0.14 -0.34 0.08 0.13 -0.32 0.07 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3039.9325 3065.9721 3084.8599 Red. masses -- 1.0657 1.0961 1.0987 Frc consts -- 5.8027 6.0709 6.1603 IR Inten -- 34.9653 7.9537 28.8951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 2 6 -0.04 -0.03 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 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 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.57 0.20 -0.24 -0.19 -0.07 0.07 -0.24 -0.09 0.09 9 1 -0.04 0.10 0.27 -0.05 0.24 0.63 -0.05 0.22 0.60 10 1 -0.03 -0.10 0.26 0.05 0.24 -0.62 -0.05 -0.23 0.61 11 1 0.56 -0.20 -0.24 0.18 -0.07 -0.06 -0.25 0.09 0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3175.6481 3179.9836 3190.8506 Red. masses -- 1.0861 1.0888 1.0926 Frc consts -- 6.4534 6.4868 6.5544 IR Inten -- 1.4242 0.7863 8.5415 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 0.01 -0.05 0.00 0.01 -0.05 0.00 0.01 -0.04 -0.01 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.04 5 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 6 6 -0.01 -0.04 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 7 1 -0.08 0.54 0.04 -0.09 0.63 0.04 -0.06 0.44 0.03 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 10 1 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.21 -0.23 0.34 0.12 -0.13 0.19 -0.25 0.27 -0.40 13 1 -0.21 -0.22 -0.33 0.13 0.14 0.21 0.25 0.26 0.40 14 1 0.08 0.52 -0.03 -0.10 -0.65 0.04 0.07 0.45 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8 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 -- 3202.2539 3240.3267 3254.9263 Red. masses -- 1.0977 1.0895 1.0995 Frc consts -- 6.6321 6.7402 6.8631 IR Inten -- 4.6451 0.5703 0.5152 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.30 -0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.00 0.00 0.00 0.26 -0.42 0.51 0.25 -0.42 0.50 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.00 0.00 0.00 -0.25 -0.42 -0.50 0.25 0.42 0.50 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.467712128.470602790.12876 X 0.99985 -0.00009 0.01723 Y 0.00009 1.00000 0.00008 Z -0.01723 -0.00007 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04069 0.03104 Rotational constants (GHZ): 1.22400 0.84791 0.64683 1 imaginary frequencies ignored. Zero-point vibrational energy 474389.5 (Joules/Mol) 113.38181 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.53 172.53 182.67 239.12 253.06 (Kelvin) 296.69 347.36 525.21 588.18 598.20 772.77 795.76 851.07 864.04 899.46 1032.07 1050.85 1076.70 1091.95 1165.87 1203.05 1218.66 1238.27 1285.15 1298.18 1315.11 1349.16 1415.40 1420.51 1471.04 1476.20 1506.36 1526.20 1554.29 1597.85 1700.73 1707.90 1766.83 1820.26 1846.07 1888.80 1923.65 1960.57 2014.14 2060.31 2123.26 2155.07 2185.16 2232.62 2278.80 2666.25 2751.86 4351.72 4373.78 4411.24 4438.42 4569.04 4575.28 4590.92 4607.32 4662.10 4683.11 Zero-point correction= 0.180685 (Hartree/Particle) Thermal correction to Energy= 0.191044 Thermal correction to Enthalpy= 0.191988 Thermal correction to Gibbs Free Energy= 0.144525 Sum of electronic and zero-point Energies= -612.517672 Sum of electronic and thermal Energies= -612.507313 Sum of electronic and thermal Enthalpies= -612.506369 Sum of electronic and thermal Free Energies= -612.553833 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.882 40.895 99.896 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.105 34.933 27.908 Vibration 1 0.597 1.973 4.430 Vibration 2 0.609 1.933 3.102 Vibration 3 0.611 1.926 2.992 Vibration 4 0.624 1.884 2.478 Vibration 5 0.628 1.872 2.372 Vibration 6 0.641 1.831 2.077 Vibration 7 0.658 1.777 1.792 Vibration 8 0.738 1.544 1.101 Vibration 9 0.773 1.451 0.931 Vibration 10 0.779 1.436 0.906 Vibration 11 0.892 1.168 0.572 Vibration 12 0.908 1.133 0.538 Vibration 13 0.949 1.050 0.464 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.333774D-66 -66.476548 -153.067908 Total V=0 0.429336D+17 16.632797 38.298430 Vib (Bot) 0.337386D-80 -80.471873 -185.293336 Vib (Bot) 1 0.339389D+01 0.530698 1.221978 Vib (Bot) 2 0.170422D+01 0.231526 0.533109 Vib (Bot) 3 0.160697D+01 0.206008 0.474351 Vib (Bot) 4 0.121408D+01 0.084248 0.193987 Vib (Bot) 5 0.114353D+01 0.058247 0.134119 Vib (Bot) 6 0.964618D+00 -0.015645 -0.036023 Vib (Bot) 7 0.811650D+00 -0.090631 -0.208685 Vib (Bot) 8 0.500424D+00 -0.300662 -0.692300 Vib (Bot) 9 0.433165D+00 -0.363347 -0.836637 Vib (Bot) 10 0.423683D+00 -0.372959 -0.858769 Vib (Bot) 11 0.295789D+00 -0.529018 -1.218108 Vib (Bot) 12 0.282900D+00 -0.548366 -1.262660 Vib (Bot) 13 0.254628D+00 -0.594093 -1.367950 Vib (Bot) 14 0.248506D+00 -0.604664 -1.392290 Vib (V=0) 0.433981D+03 2.637471 6.073002 Vib (V=0) 1 0.393053D+01 0.594451 1.368774 Vib (V=0) 2 0.227606D+01 0.357183 0.822444 Vib (V=0) 3 0.218296D+01 0.339046 0.780682 Vib (V=0) 4 0.181301D+01 0.258400 0.594988 Vib (V=0) 5 0.174806D+01 0.242557 0.558508 Vib (V=0) 6 0.158650D+01 0.200441 0.461532 Vib (V=0) 7 0.145330D+01 0.162355 0.373835 Vib (V=0) 8 0.120741D+01 0.081854 0.188475 Vib (V=0) 9 0.116154D+01 0.065033 0.149744 Vib (V=0) 10 0.115537D+01 0.062720 0.144419 Vib (V=0) 11 0.108094D+01 0.033802 0.077831 Vib (V=0) 12 0.107448D+01 0.031200 0.071841 Vib (V=0) 13 0.106110D+01 0.025757 0.059308 Vib (V=0) 14 0.105835D+01 0.024629 0.056711 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105928D+07 6.025010 13.873098 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210297 0.000112456 -0.000183918 2 6 -0.000240137 -0.000110411 -0.000192957 3 6 -0.000385851 -0.000359625 0.000097352 4 6 0.000204770 -0.000024358 0.000090625 5 6 0.000222061 0.000019849 0.000072112 6 6 -0.000368535 0.000340684 0.000104361 7 1 -0.000002160 0.000395661 0.000037759 8 1 0.000543883 0.000144458 -0.000124259 9 1 -0.000091894 0.000145147 0.000502041 10 1 -0.000130692 -0.000171918 0.000491522 11 1 0.000530592 -0.000128194 -0.000168912 12 1 -0.000242655 0.000216113 -0.000358343 13 1 -0.000250192 -0.000211581 -0.000358702 14 1 -0.000008229 -0.000394847 0.000052913 15 6 0.000028297 0.000045768 -0.000436349 16 1 0.000158850 -0.000260424 0.000382549 17 6 0.000031712 -0.000032866 -0.000416262 18 1 0.000120996 0.000273010 0.000364184 19 6 0.000049825 0.000018246 0.000078035 20 6 0.000092886 -0.000036837 0.000083297 21 8 -0.000033596 -0.000043560 -0.000016518 22 8 -0.000023857 0.000045410 -0.000018852 23 8 0.000004224 0.000017820 -0.000081677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543883 RMS 0.000232754 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 --- -0.07680 0.00070 0.00303 0.00399 0.00430 Eigenvalues --- 0.00806 0.01021 0.01399 0.01755 0.02213 Eigenvalues --- 0.02642 0.02663 0.03586 0.04055 0.04175 Eigenvalues --- 0.04405 0.04538 0.05235 0.05271 0.05373 Eigenvalues --- 0.05889 0.06063 0.06338 0.07437 0.08860 Eigenvalues --- 0.09543 0.09590 0.11465 0.11718 0.12827 Eigenvalues --- 0.15046 0.15594 0.15694 0.18854 0.18917 Eigenvalues --- 0.22653 0.22728 0.23942 0.25277 0.26119 Eigenvalues --- 0.27756 0.28074 0.36835 0.37167 0.47390 Eigenvalues --- 0.49957 0.53812 0.59957 0.61843 0.72349 Eigenvalues --- 0.75601 0.77590 0.78250 0.80923 0.87042 Eigenvalues --- 0.93549 0.98859 1.05808 1.08899 1.20977 Eigenvalues --- 1.22436 1.74679 1.84392 Eigenvalue 1 is -7.68D-02 should be greater than 0.000000 Eigenvector: X17 X15 Z17 Z15 X3 1 0.37050 0.36913 -0.34141 -0.34102 -0.31727 X6 Z6 Z3 Y3 Y6 1 -0.31550 0.27957 0.27949 -0.11003 0.10939 Angle between quadratic step and forces= 74.18 degrees. Linear search not attempted -- first point. TrRot= 0.000313 -0.000376 -0.000081 -1.892538 0.000326 1.892420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.53142 -0.00021 0.00000 -0.00064 -0.00004 -4.53147 Y1 1.47516 0.00011 0.00000 -0.00285 -0.00236 1.47280 Z1 -1.08994 -0.00018 0.00000 -0.00263 -0.00273 -1.09267 X2 -4.52890 -0.00024 0.00000 -0.00228 -0.00203 -4.53093 Y2 -1.46909 -0.00011 0.00000 -0.00214 -0.00165 -1.47074 Z2 -1.10117 -0.00019 0.00000 0.00402 0.00302 -1.09815 X3 -2.47802 -0.00039 0.00000 -0.00271 -0.00276 -2.48077 Y3 -2.58210 -0.00036 0.00000 -0.00073 -0.00099 -2.58309 Z3 0.55757 0.00010 0.00000 0.00322 0.00209 0.55966 X4 -1.76497 0.00020 0.00000 0.00012 -0.00001 -1.76499 Y4 -1.33249 -0.00002 0.00000 0.00189 0.00087 -1.33162 Z4 2.75814 0.00009 0.00000 -0.00146 -0.00213 2.75600 X5 -1.76259 0.00022 0.00000 -0.00250 -0.00232 -1.76491 Y5 1.31943 0.00002 0.00000 0.00259 0.00157 1.32101 Z5 2.76369 0.00007 0.00000 -0.00344 -0.00329 2.76039 X6 -2.47636 -0.00037 0.00000 -0.00517 -0.00462 -2.48097 Y6 2.57905 0.00034 0.00000 0.00096 0.00070 2.57975 Z6 0.56932 0.00010 0.00000 -0.00145 -0.00099 0.56833 X7 -2.19104 0.00000 0.00000 0.00376 0.00348 -2.18756 Y7 -4.61300 0.00040 0.00000 0.00160 0.00135 -4.61165 Z7 0.42942 0.00004 0.00000 0.00120 -0.00053 0.42889 X8 -6.34345 0.00054 0.00000 0.00174 0.00184 -6.34161 Y8 -2.15981 0.00014 0.00000 0.00119 0.00167 -2.15813 Z8 -0.36935 -0.00012 0.00000 0.01241 0.01101 -0.35834 X9 -4.38489 -0.00009 0.00000 -0.01013 -0.00976 -4.39465 Y9 -2.20991 0.00015 0.00000 -0.00711 -0.00604 -2.21595 Z9 -3.02820 0.00050 0.00000 0.00692 0.00570 -3.02250 X10 -4.39591 -0.00013 0.00000 -0.00143 -0.00054 -4.39645 Y10 2.23115 -0.00017 0.00000 -0.00699 -0.00592 2.22523 Z10 -3.01164 0.00049 0.00000 -0.00279 -0.00264 -3.01428 X11 -6.34392 0.00053 0.00000 0.00132 0.00193 -6.34199 Y11 2.15705 -0.00013 0.00000 -0.00079 -0.00032 2.15673 Z11 -0.34482 -0.00017 0.00000 -0.00445 -0.00452 -0.34934 X12 -0.81026 -0.00024 0.00000 0.00049 0.00009 -0.81017 Y12 -2.35648 0.00022 0.00000 0.00486 0.00326 -2.35322 Z12 4.26038 -0.00036 0.00000 -0.00150 -0.00240 4.25799 X13 -0.80487 -0.00025 0.00000 -0.00521 -0.00506 -0.80993 Y13 2.33535 -0.00021 0.00000 0.00382 0.00222 2.33756 Z13 4.26950 -0.00036 0.00000 -0.00437 -0.00381 4.26569 X14 -2.18540 -0.00001 0.00000 -0.00313 -0.00232 -2.18772 Y14 4.60976 -0.00039 0.00000 -0.00080 -0.00105 4.60871 Z14 0.44772 0.00005 0.00000 -0.00469 -0.00357 0.44415 X15 0.72063 0.00003 0.00000 0.00513 0.00580 0.72644 Y15 1.31656 0.00005 0.00000 0.00152 0.00167 1.31823 Z15 -1.99675 -0.00044 0.00000 -0.00032 0.00008 -1.99667 X16 0.00581 0.00016 0.00000 0.00328 0.00425 0.01006 Y16 2.53627 -0.00026 0.00000 0.00473 0.00542 2.54169 Z16 -3.47305 0.00038 0.00000 0.00527 0.00598 -3.46707 X17 0.72265 0.00003 0.00000 0.00377 0.00413 0.72678 Y17 -1.31749 -0.00003 0.00000 0.00400 0.00415 -1.31334 Z17 -1.99641 -0.00042 0.00000 -0.00370 -0.00411 -2.00051 X18 0.01297 0.00012 0.00000 -0.00237 -0.00200 0.01097 Y18 -2.53876 0.00027 0.00000 0.00540 0.00609 -2.53266 Z18 -3.47387 0.00036 0.00000 0.00012 -0.00075 -3.47462 X19 2.85190 0.00005 0.00000 0.00084 0.00094 2.85284 Y19 -2.15605 0.00002 0.00000 -0.00031 -0.00090 -2.15696 Z19 -0.38998 0.00008 0.00000 -0.00273 -0.00318 -0.39316 X20 2.84861 0.00009 0.00000 0.00311 0.00372 2.85233 Y20 2.15929 -0.00004 0.00000 -0.00097 -0.00156 2.15773 Z20 -0.39155 0.00008 0.00000 0.00370 0.00458 -0.38697 X21 3.65654 -0.00003 0.00000 0.00230 0.00311 3.65964 Y21 4.23960 -0.00004 0.00000 -0.00141 -0.00223 4.23737 Z21 0.02879 -0.00002 0.00000 0.00735 0.00895 0.03774 X22 3.66192 -0.00002 0.00000 -0.00117 -0.00135 3.66056 Y22 -4.23525 0.00005 0.00000 -0.00157 -0.00239 -4.23764 Z22 0.03193 -0.00002 0.00000 -0.00528 -0.00629 0.02564 X23 3.91052 0.00000 0.00000 0.00330 0.00354 3.91406 Y23 0.00249 0.00002 0.00000 -0.00252 -0.00358 -0.00109 Z23 0.71382 -0.00008 0.00000 -0.00079 -0.00047 0.71335 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.011013 0.001800 NO RMS Displacement 0.003751 0.001200 NO Predicted change in Energy=-1.250520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RB3LYP|6-31G(d,p)|C10H10O3|JC6613| 21-Oct-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.397926,0.78062,-0.576773|C,- 2.396593,-0.77741,-0.582712|C,-1.31131,-1.366389,0.295055|C,-0.933984, -0.705121,1.459543|C,-0.932725,0.698214,1.462481|C,-1.310431,1.364777, 0.301273|H,-1.159449,-2.441094,0.227238|H,-3.356808,-1.14292,-0.195452 |H,-2.320382,-1.169436,-1.602456|H,-2.326213,1.180675,-1.593691|H,-3.3 57056,1.141462,-0.18247|H,-0.428772,-1.246996,2.254498|H,-0.425917,1.2 35812,2.259324|H,-1.156462,2.439382,0.236923|C,0.381343,0.696694,-1.05 6634|H,0.003075,1.342135,-1.83786|C,0.382408,-0.697186,-1.056453|H,0.0 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86,0.20821029||0.00021030,-0.00011246,0.00018392,0.00024014,0.00011041 ,0.00019296,0.00038585,0.00035962,-0.00009735,-0.00020477,0.00002436,- 0.00009063,-0.00022206,-0.00001985,-0.00007211,0.00036853,-0.00034068, -0.00010436,0.00000216,-0.00039566,-0.00003776,-0.00054388,-0.00014446 ,0.00012426,0.00009189,-0.00014515,-0.00050204,0.00013069,0.00017192,- 0.00049152,-0.00053059,0.00012819,0.00016891,0.00024266,-0.00021611,0. 00035834,0.00025019,0.00021158,0.00035870,0.00000823,0.00039485,-0.000 05291,-0.00002830,-0.00004577,0.00043635,-0.00015885,0.00026042,-0.000 38255,-0.00003171,0.00003287,0.00041626,-0.00012100,-0.00027301,-0.000 36418,-0.00004983,-0.00001825,-0.00007804,-0.00009289,0.00003684,-0.00 008330,0.00003360,0.00004356,0.00001652,0.00002386,-0.00004541,0.00001 885,-0.00000422,-0.00001782,0.00008168|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 21 minutes 17.0 seconds. File lengths (MBytes): RWF= 157 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 13:41:17 2015.