Entering Link 1 = C:\G09W\l1.exe PID= 5352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Dec-2010 ****************************************** ------------------------------------- # freq rb3lyp/3-21g geom=connectivity ------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5,116=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 -0.79509 0.70604 1.43638 C -0.79469 -0.70651 1.43628 C -1.27389 -1.37671 0.33023 C -2.39359 -0.7851 -0.50863 C -2.39412 0.78389 -0.50833 C -1.27496 1.37615 0.33051 H -0.21111 1.23563 2.18071 H -0.21055 -1.23585 2.18066 H -1.10435 -2.44579 0.23973 H -2.35188 -1.17408 -1.53053 H -3.33892 -1.13872 -0.07571 H -3.33975 1.13663 -0.07533 H -2.35297 1.17347 -1.53006 H -1.10579 2.44528 0.24 C 0.38148 -0.68904 -1.14003 C 0.38102 0.68872 -1.14026 C 1.45075 -1.16622 -0.23238 O 1.99837 0.00067 0.40039 C 1.44971 1.16702 -0.23263 O 1.85788 -2.28206 0.01915 O 1.85583 2.28324 0.01878 H -0.04999 -1.34099 -1.88122 H -0.05099 1.34014 -1.88159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795092 0.706042 1.436377 2 6 0 -0.794689 -0.706511 1.436279 3 6 0 -1.273886 -1.376711 0.330230 4 6 0 -2.393588 -0.785100 -0.508626 5 6 0 -2.394124 0.783894 -0.508328 6 6 0 -1.274959 1.376154 0.330512 7 1 0 -0.211106 1.235626 2.180707 8 1 0 -0.210550 -1.235851 2.180657 9 1 0 -1.104346 -2.445793 0.239726 10 1 0 -2.351882 -1.174081 -1.530529 11 1 0 -3.338920 -1.138722 -0.075711 12 1 0 -3.339745 1.136630 -0.075329 13 1 0 -2.352965 1.173466 -1.530059 14 1 0 -1.105788 2.445281 0.239999 15 6 0 0.381478 -0.689044 -1.140030 16 6 0 0.381022 0.688722 -1.140258 17 6 0 1.450748 -1.166223 -0.232381 18 8 0 1.998366 0.000669 0.400388 19 6 0 1.449714 1.167016 -0.232633 20 8 0 1.857876 -2.282055 0.019146 21 8 0 1.855826 2.283244 0.018779 22 1 0 -0.049988 -1.340991 -1.881223 23 1 0 -0.050992 1.340143 -1.881585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412553 0.000000 3 C 2.406380 1.379182 0.000000 4 C 2.926044 2.518990 1.519018 0.000000 5 C 2.518897 2.925918 2.574165 1.568994 0.000000 6 C 1.379224 2.406423 2.752865 2.574199 1.518866 7 H 1.084217 2.160240 3.373140 4.009872 3.492927 8 H 2.160229 1.084213 2.138833 3.493004 4.009739 9 H 3.385510 2.133712 1.086219 2.231609 3.557245 10 H 3.842003 3.383108 2.159990 1.094226 2.209150 11 H 3.487209 2.990992 2.117969 1.098233 2.185463 12 H 2.990973 3.487039 3.278587 2.185407 1.098230 13 H 3.383075 3.842096 3.335939 2.209289 1.094255 14 H 2.133730 3.385508 3.826751 3.557278 2.231594 15 C 3.157286 2.832144 2.318357 2.847611 3.205083 16 C 2.832418 3.157137 3.027717 3.204617 2.847776 17 C 3.366590 2.835092 2.790066 3.873046 4.319970 18 O 3.061737 3.061753 3.551018 4.553350 4.553370 19 C 2.835004 3.366410 3.769000 4.319479 3.872710 20 O 4.239753 3.395100 3.274806 4.538101 5.268565 21 O 3.394778 4.239478 4.825699 5.267866 4.537397 22 H 3.968878 3.458752 2.527791 2.772273 3.448906 23 H 3.458994 3.968639 3.710646 3.448105 2.772276 6 7 8 9 10 6 C 0.000000 7 H 2.138867 0.000000 8 H 3.373214 2.471477 0.000000 9 H 3.826830 4.256540 2.455615 0.000000 10 H 3.335706 4.915575 4.285093 2.511454 0.000000 11 H 3.278651 4.529036 3.858410 2.607922 1.758405 12 H 2.117881 3.858482 4.528797 4.234386 2.903940 13 H 2.159839 4.284998 4.915706 4.217846 2.347547 14 H 1.086206 2.455620 4.256564 4.891074 4.217499 15 C 3.028419 3.883659 3.417083 2.682828 2.803392 16 C 2.319052 3.417386 3.883609 3.733076 3.330332 17 C 3.769616 3.788619 2.930446 2.896323 4.018115 18 O 3.551267 3.094579 3.094778 3.954467 4.902360 19 C 2.790110 2.930399 3.788696 4.449577 4.649452 20 O 4.826396 4.618129 3.169394 2.974933 4.620732 21 O 3.274417 3.169171 4.618188 5.583478 5.662001 22 H 3.711496 4.812919 4.066412 2.613558 2.334430 23 H 2.528392 4.066789 4.812797 4.465739 3.426172 11 12 13 14 15 11 H 0.000000 12 H 2.275352 0.000000 13 H 2.904040 1.758218 0.000000 14 H 4.234575 2.608172 2.511189 0.000000 15 C 3.895683 4.279506 3.331403 3.733689 0.000000 16 C 4.279110 3.895998 2.803856 2.683508 1.377766 17 C 4.792309 5.317577 4.650413 4.449942 1.481508 18 O 5.478276 5.478334 4.902669 3.954444 2.337289 19 C 5.317148 4.792138 4.017925 2.896193 2.325824 20 O 5.321926 6.221864 5.663201 5.583886 2.461935 21 O 6.221267 5.321423 4.620003 2.974282 3.514404 22 H 3.757374 4.496928 3.427756 4.466559 1.077295 23 H 4.496268 3.757642 2.334616 2.614392 2.203301 16 17 18 19 20 16 C 0.000000 17 C 2.325806 0.000000 18 O 2.337265 1.435938 0.000000 19 C 1.481435 2.333239 1.436001 0.000000 20 O 3.514375 1.214125 2.318601 3.482252 0.000000 21 O 2.461892 3.482240 2.318640 1.214125 4.565299 22 H 2.203301 2.236388 3.346872 3.355153 2.852534 23 H 1.077289 3.355140 3.346858 2.236322 4.514075 21 22 23 21 O 0.000000 22 H 4.514113 0.000000 23 H 2.852504 2.681134 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 -0.795092 0.706042 1.436377 2 6 0 -0.794689 -0.706511 1.436279 3 6 0 -1.273886 -1.376711 0.330230 4 6 0 -2.393588 -0.785100 -0.508626 5 6 0 -2.394124 0.783894 -0.508328 6 6 0 -1.274959 1.376154 0.330512 7 1 0 -0.211106 1.235626 2.180707 8 1 0 -0.210550 -1.235851 2.180657 9 1 0 -1.104346 -2.445793 0.239726 10 1 0 -2.351882 -1.174081 -1.530529 11 1 0 -3.338920 -1.138722 -0.075711 12 1 0 -3.339745 1.136630 -0.075329 13 1 0 -2.352965 1.173466 -1.530059 14 1 0 -1.105788 2.445281 0.239999 15 6 0 0.381478 -0.689044 -1.140030 16 6 0 0.381022 0.688722 -1.140258 17 6 0 1.450748 -1.166223 -0.232381 18 8 0 1.998366 0.000669 0.400388 19 6 0 1.449714 1.167016 -0.232633 20 8 0 1.857876 -2.282055 0.019146 21 8 0 1.855826 2.283244 0.018779 22 1 0 -0.049988 -1.340991 -1.881223 23 1 0 -0.050992 1.340143 -1.881585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1978248 0.8868534 0.6631220 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.9784130298 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) The electronic state of the initial guess is 1-A. 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) = -609.320995888 A.U. after 16 cycles Convg = 0.4035D-08 -V/T = 2.0082 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=5. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D+02 8.32D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.55D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.52D-01 1.04D-01. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-03 6.80D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.68D-06 3.35D-04. 46 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.80D-09 5.35D-06. 3 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.77D-12 1.52D-07. 2 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-15 4.83D-09. Inverted reduced A of dimension 396 with in-core refinement. Isotropic polarizability for W= 0.000000 102.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08705 -19.04105 -19.04053 -10.26596 -10.26491 Alpha occ. eigenvalues -- -10.16715 -10.16620 -10.16526 -10.16419 -10.15349 Alpha occ. eigenvalues -- -10.15267 -10.14635 -10.14507 -1.11499 -1.07059 Alpha occ. eigenvalues -- -1.02652 -0.87661 -0.82409 -0.77523 -0.77424 Alpha occ. eigenvalues -- -0.68758 -0.64738 -0.62535 -0.60554 -0.57767 Alpha occ. eigenvalues -- -0.54028 -0.50194 -0.49553 -0.49319 -0.46826 Alpha occ. eigenvalues -- -0.45870 -0.45295 -0.44116 -0.43143 -0.42044 Alpha occ. eigenvalues -- -0.41967 -0.40105 -0.38318 -0.37300 -0.36227 Alpha occ. eigenvalues -- -0.36018 -0.34217 -0.30266 -0.29070 -0.27067 Alpha occ. eigenvalues -- -0.26491 -0.23928 Alpha virt. eigenvalues -- -0.06768 -0.04790 0.02546 0.05126 0.07396 Alpha virt. eigenvalues -- 0.11566 0.11841 0.12083 0.13052 0.15460 Alpha virt. eigenvalues -- 0.15588 0.16492 0.16649 0.19171 0.19997 Alpha virt. eigenvalues -- 0.20969 0.23300 0.23551 0.23871 0.26468 Alpha virt. eigenvalues -- 0.28698 0.30759 0.33597 0.37799 0.41959 Alpha virt. eigenvalues -- 0.44012 0.47781 0.48633 0.61381 0.63785 Alpha virt. eigenvalues -- 0.65199 0.67897 0.68566 0.69336 0.72567 Alpha virt. eigenvalues -- 0.72668 0.74394 0.75289 0.75391 0.76450 Alpha virt. eigenvalues -- 0.78145 0.78706 0.81846 0.82893 0.86718 Alpha virt. eigenvalues -- 0.87916 0.88205 0.91482 0.92795 0.94249 Alpha virt. eigenvalues -- 0.98180 0.99244 1.00025 1.00302 1.02515 Alpha virt. eigenvalues -- 1.02547 1.05295 1.06030 1.07667 1.08424 Alpha virt. eigenvalues -- 1.10268 1.11514 1.19264 1.22241 1.25691 Alpha virt. eigenvalues -- 1.32852 1.34987 1.41952 1.45382 1.47314 Alpha virt. eigenvalues -- 1.49742 1.55183 1.56714 1.57826 1.61146 Alpha virt. eigenvalues -- 1.61242 1.66517 1.69304 1.72293 1.78769 Alpha virt. eigenvalues -- 1.81941 1.84267 2.09534 2.13036 2.21451 Alpha virt. eigenvalues -- 2.30511 2.87595 3.16389 3.33960 3.54155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220917 0.410970 -0.090787 -0.007674 -0.081621 0.452438 2 C 0.410970 5.220933 0.452400 -0.081598 -0.007673 -0.090779 3 C -0.090787 0.452400 5.358352 0.288737 -0.049625 -0.038398 4 C -0.007674 -0.081598 0.288737 5.388118 0.250834 -0.049613 5 C -0.081621 -0.007673 -0.049625 0.250834 5.388186 0.288729 6 C 0.452438 -0.090779 -0.038398 -0.049613 0.288729 5.358175 7 H 0.390914 -0.038241 0.003833 -0.000040 0.003063 -0.042599 8 H -0.038240 0.390919 -0.042607 0.003063 -0.000040 0.003833 9 H 0.004410 -0.041121 0.379960 -0.038246 0.002808 0.000071 10 H -0.000114 0.004024 -0.041694 0.366953 -0.035278 0.002742 11 H 0.000370 -0.001564 -0.047976 0.375691 -0.039589 0.003118 12 H -0.001567 0.000371 0.003119 -0.039598 0.375676 -0.047990 13 H 0.004025 -0.000114 0.002741 -0.035258 0.366956 -0.041703 14 H -0.041117 0.004409 0.000071 0.002807 -0.038238 0.379959 15 C -0.022762 -0.010777 0.041366 -0.019068 -0.005480 -0.009520 16 C -0.010742 -0.022783 -0.009556 -0.005497 -0.019047 0.041372 17 C 0.001535 -0.017912 -0.011031 0.000263 0.000044 0.000282 18 O 0.003649 0.003654 -0.001365 -0.000005 -0.000005 -0.001364 19 C -0.017913 0.001534 0.000283 0.000044 0.000262 -0.011015 20 O 0.000104 -0.002221 -0.002172 0.000022 0.000000 0.000004 21 O -0.002223 0.000104 0.000004 0.000000 0.000022 -0.002178 22 H 0.000086 0.000331 -0.007563 -0.000607 -0.000281 0.000644 23 H 0.000330 0.000086 0.000645 -0.000281 -0.000602 -0.007544 7 8 9 10 11 12 1 C 0.390914 -0.038240 0.004410 -0.000114 0.000370 -0.001567 2 C -0.038241 0.390919 -0.041121 0.004024 -0.001564 0.000371 3 C 0.003833 -0.042607 0.379960 -0.041694 -0.047976 0.003119 4 C -0.000040 0.003063 -0.038246 0.366953 0.375691 -0.039598 5 C 0.003063 -0.000040 0.002808 -0.035278 -0.039589 0.375676 6 C -0.042599 0.003833 0.000071 0.002742 0.003118 -0.047990 7 H 0.469167 -0.003381 -0.000047 0.000002 -0.000004 -0.000056 8 H -0.003381 0.469176 -0.003904 -0.000047 -0.000056 -0.000004 9 H -0.000047 -0.003904 0.483434 -0.001270 -0.000799 -0.000033 10 H 0.000002 -0.000047 -0.001270 0.534203 -0.029936 0.002684 11 H -0.000004 -0.000056 -0.000799 -0.029936 0.517848 -0.007511 12 H -0.000056 -0.000004 -0.000033 0.002684 -0.007511 0.517897 13 H -0.000047 0.000002 -0.000059 -0.006294 0.002682 -0.029957 14 H -0.003902 -0.000047 0.000000 -0.000059 -0.000033 -0.000798 15 C -0.000231 0.001037 -0.010129 -0.002779 0.001316 0.000068 16 C 0.001038 -0.000231 0.000594 0.000851 0.000068 0.001316 17 C 0.000042 0.001346 0.002068 0.000074 -0.000021 0.000001 18 O -0.000249 -0.000250 0.000045 0.000000 0.000000 0.000000 19 C 0.001345 0.000042 -0.000034 0.000004 0.000001 -0.000021 20 O 0.000001 0.000450 0.002594 0.000002 0.000000 0.000000 21 O 0.000450 0.000001 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000011 0.000119 0.003984 0.000011 0.000006 23 H -0.000011 0.000000 -0.000009 -0.000155 0.000006 0.000011 13 14 15 16 17 18 1 C 0.004025 -0.041117 -0.022762 -0.010742 0.001535 0.003649 2 C -0.000114 0.004409 -0.010777 -0.022783 -0.017912 0.003654 3 C 0.002741 0.000071 0.041366 -0.009556 -0.011031 -0.001365 4 C -0.035258 0.002807 -0.019068 -0.005497 0.000263 -0.000005 5 C 0.366956 -0.038238 -0.005480 -0.019047 0.000044 -0.000005 6 C -0.041703 0.379959 -0.009520 0.041372 0.000282 -0.001364 7 H -0.000047 -0.003902 -0.000231 0.001038 0.000042 -0.000249 8 H 0.000002 -0.000047 0.001037 -0.000231 0.001346 -0.000250 9 H -0.000059 0.000000 -0.010129 0.000594 0.002068 0.000045 10 H -0.006294 -0.000059 -0.002779 0.000851 0.000074 0.000000 11 H 0.002682 -0.000033 0.001316 0.000068 -0.000021 0.000000 12 H -0.029957 -0.000798 0.000068 0.001316 0.000001 0.000000 13 H 0.534215 -0.001273 0.000848 -0.002779 0.000004 0.000000 14 H -0.001273 0.483388 0.000592 -0.010116 -0.000034 0.000045 15 C 0.000848 0.000592 5.944183 0.166941 0.061104 -0.098206 16 C -0.002779 -0.010116 0.166941 5.944024 -0.044358 -0.098201 17 C 0.000004 -0.000034 0.061104 -0.044358 4.712536 0.182479 18 O 0.000000 0.000045 -0.098206 -0.098201 0.182479 8.414294 19 C 0.000074 0.002069 -0.044357 0.061140 -0.079675 0.182459 20 O 0.000000 0.000000 -0.080246 0.003514 0.557313 -0.041444 21 O 0.000002 0.002600 0.003515 -0.080253 -0.000753 -0.041439 22 H -0.000154 -0.000009 0.379633 -0.032316 -0.028608 0.001479 23 H 0.003981 0.000120 -0.032319 0.379641 0.003729 0.001480 19 20 21 22 23 1 C -0.017913 0.000104 -0.002223 0.000086 0.000330 2 C 0.001534 -0.002221 0.000104 0.000331 0.000086 3 C 0.000283 -0.002172 0.000004 -0.007563 0.000645 4 C 0.000044 0.000022 0.000000 -0.000607 -0.000281 5 C 0.000262 0.000000 0.000022 -0.000281 -0.000602 6 C -0.011015 0.000004 -0.002178 0.000644 -0.007544 7 H 0.001345 0.000001 0.000450 0.000000 -0.000011 8 H 0.000042 0.000450 0.000001 -0.000011 0.000000 9 H -0.000034 0.002594 0.000000 0.000119 -0.000009 10 H 0.000004 0.000002 0.000000 0.003984 -0.000155 11 H 0.000001 0.000000 0.000000 0.000011 0.000006 12 H -0.000021 0.000000 0.000000 0.000006 0.000011 13 H 0.000074 0.000000 0.000002 -0.000154 0.003981 14 H 0.002069 0.000000 0.002600 -0.000009 0.000120 15 C -0.044357 -0.080246 0.003515 0.379633 -0.032319 16 C 0.061140 0.003514 -0.080253 -0.032316 0.379641 17 C -0.079675 0.557313 -0.000753 -0.028608 0.003729 18 O 0.182459 -0.041444 -0.041439 0.001479 0.001480 19 C 4.712564 -0.000753 0.557317 0.003728 -0.028617 20 O -0.000753 8.033647 -0.000001 -0.001062 -0.000005 21 O 0.557317 -0.000001 8.033676 -0.000005 -0.001063 22 H 0.003728 -0.001062 -0.000005 0.457432 -0.001024 23 H -0.028617 -0.000005 -0.001063 -0.001024 0.457438 Mulliken atomic charges: 1 1 C -0.174989 2 C -0.174954 3 C -0.188737 4 C -0.399048 5 C -0.399100 6 C -0.188666 7 H 0.218953 8 H 0.218949 9 H 0.219549 10 H 0.202102 11 H 0.226375 12 H 0.226385 13 H 0.202105 14 H 0.219564 15 C -0.264731 16 C -0.264620 17 C 0.659573 18 O -0.507057 19 C 0.659517 20 O -0.469747 21 O -0.469775 22 H 0.224186 23 H 0.224164 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043965 2 C 0.043995 3 C 0.030812 4 C 0.029430 5 C 0.029391 6 C 0.030898 15 C -0.040545 16 C -0.040456 17 C 0.659573 18 O -0.507057 19 C 0.659517 20 O -0.469747 21 O -0.469775 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.114883 2 C -0.114804 3 C 0.052154 4 C 0.040980 5 C 0.040875 6 C 0.052347 7 H 0.066715 8 H 0.066703 9 H 0.027510 10 H -0.000842 11 H -0.000332 12 H -0.000346 13 H -0.000841 14 H 0.027538 15 C -0.134717 16 C -0.135119 17 C 0.960571 18 O -0.709504 19 C 0.960724 20 O -0.610080 21 O -0.610135 22 H 0.067731 23 H 0.067755 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048169 2 C -0.048101 3 C 0.079665 4 C 0.039806 5 C 0.039687 6 C 0.079885 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.066985 16 C -0.067363 17 C 0.960571 18 O -0.709504 19 C 0.960724 20 O -0.610080 21 O -0.610135 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1886.0089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6725 Y= -0.0024 Z= -1.8725 Tot= 5.9736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6493 YY= -81.8840 ZZ= -70.5537 XY= 0.0004 XZ= -0.0997 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6203 YY= -3.8550 ZZ= 7.4753 XY= 0.0004 XZ= -0.0997 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0780 YYY= -0.0252 ZZZ= 0.9899 XYY= -25.9115 XXY= 0.0196 XXZ= -10.4203 XZZ= 8.7568 YZZ= 0.0022 YYZ= -2.3857 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1200.0636 YYYY= -855.9051 ZZZZ= -376.0963 XXXY= 0.0581 XXXZ= -2.4955 YYYX= -0.0275 YYYZ= 0.0104 ZZZX= 24.2697 ZZZY= 0.0011 XXYY= -381.1116 XXZZ= -274.9947 YYZZ= -183.2633 XXYZ= -0.0019 YYXZ= 2.6401 ZZXY= -0.0095 N-N= 8.159784130298D+02 E-N=-3.051914906228D+03 KE= 6.043817152221D+02 Exact polarizability: 105.234 -0.011 115.601 0.549 -0.001 85.534 Approx polarizability: 160.532 -0.037 238.357 -3.563 -0.010 155.080 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 --- -360.9186 -18.5302 -7.4411 -0.0008 -0.0007 -0.0001 Low frequencies --- 8.9365 53.7385 121.1845 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.0648171 29.5095286 7.0638059 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 -- -360.9178 53.3075 121.1843 Red. masses -- 7.4889 4.2608 7.6053 Frc consts -- 0.5748 0.0071 0.0658 IR Inten -- 5.4523 1.7090 0.2811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.06 0.15 -0.05 0.07 0.10 -0.05 2 6 0.01 -0.06 -0.02 0.06 0.15 0.05 -0.07 0.10 0.05 3 6 -0.26 -0.10 0.25 0.09 0.03 0.12 -0.12 0.07 0.09 4 6 -0.02 0.00 0.02 0.01 -0.12 0.12 -0.03 0.13 0.00 5 6 -0.02 0.00 0.02 -0.01 -0.12 -0.12 0.03 0.13 0.00 6 6 -0.26 0.10 0.25 -0.09 0.03 -0.12 0.12 0.07 -0.09 7 1 0.19 -0.01 -0.12 -0.12 0.26 -0.09 0.14 0.09 -0.11 8 1 0.19 0.01 -0.12 0.12 0.26 0.09 -0.14 0.09 0.11 9 1 -0.21 -0.08 0.18 0.19 0.04 0.19 -0.26 0.04 0.18 10 1 0.14 0.00 0.02 -0.06 -0.27 0.17 0.04 0.12 0.00 11 1 -0.12 0.02 -0.18 0.06 -0.08 0.25 -0.08 0.16 -0.09 12 1 -0.12 -0.02 -0.18 -0.06 -0.08 -0.25 0.08 0.16 0.09 13 1 0.14 0.00 0.02 0.06 -0.27 -0.17 -0.04 0.12 0.00 14 1 -0.21 0.08 0.18 -0.19 0.04 -0.19 0.27 0.04 -0.18 15 6 0.27 0.07 -0.26 -0.02 0.07 -0.03 0.02 -0.16 0.03 16 6 0.27 -0.07 -0.26 0.02 0.07 0.03 -0.02 -0.16 -0.03 17 6 0.04 0.01 -0.02 -0.03 -0.02 -0.08 0.12 -0.08 -0.04 18 8 0.00 0.00 0.03 0.00 -0.08 0.00 0.00 -0.04 0.00 19 6 0.04 -0.01 -0.02 0.03 -0.02 0.08 -0.12 -0.08 0.04 20 8 -0.02 0.00 0.02 -0.05 -0.05 -0.17 0.33 -0.03 -0.17 21 8 -0.02 0.00 0.02 0.05 -0.05 0.17 -0.33 -0.03 0.17 22 1 -0.06 -0.03 0.03 -0.07 0.12 -0.05 0.02 -0.21 0.07 23 1 -0.06 0.03 0.03 0.07 0.12 0.05 -0.02 -0.21 -0.07 4 5 6 A A A Frequencies -- 135.0097 175.7166 176.5817 Red. masses -- 7.2085 2.7756 14.6314 Frc consts -- 0.0774 0.0505 0.2688 IR Inten -- 3.9820 0.3984 0.5642 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 -0.09 -0.03 0.09 0.01 0.08 0.00 -0.02 2 6 0.25 0.00 -0.09 0.03 0.09 -0.01 0.08 0.00 -0.02 3 6 0.15 0.01 -0.06 0.13 0.08 -0.06 0.02 0.00 0.01 4 6 0.07 0.00 0.06 0.14 0.01 -0.13 0.00 0.00 0.04 5 6 0.07 0.00 0.06 -0.14 0.01 0.13 0.01 0.00 0.03 6 6 0.15 -0.01 -0.06 -0.13 0.08 0.06 0.03 0.00 0.00 7 1 0.33 0.00 -0.16 -0.03 0.10 0.00 0.10 -0.01 -0.04 8 1 0.33 0.00 -0.16 0.03 0.10 0.00 0.10 0.00 -0.04 9 1 0.18 0.01 -0.09 0.18 0.08 -0.04 -0.02 -0.01 0.02 10 1 -0.04 0.00 0.06 0.35 0.18 -0.18 -0.03 0.00 0.04 11 1 0.11 0.00 0.16 0.14 -0.23 -0.32 0.02 0.01 0.06 12 1 0.11 0.00 0.16 -0.14 -0.23 0.32 0.02 0.01 0.05 13 1 -0.04 0.00 0.06 -0.36 0.18 0.18 -0.01 -0.01 0.03 14 1 0.18 -0.01 -0.09 -0.18 0.08 0.04 -0.01 0.01 0.02 15 6 0.03 0.00 -0.15 -0.01 -0.04 0.02 0.00 0.00 -0.05 16 6 0.03 0.00 -0.15 0.01 -0.04 -0.02 0.00 0.00 -0.04 17 6 -0.12 -0.01 0.01 0.01 -0.04 0.01 -0.08 0.01 0.04 18 8 -0.18 0.00 0.05 0.00 -0.05 0.00 -0.58 0.00 0.52 19 6 -0.12 0.01 0.01 -0.01 -0.04 -0.01 -0.08 -0.01 0.04 20 8 -0.24 -0.02 0.16 0.00 -0.05 0.00 0.25 0.06 -0.27 21 8 -0.24 0.02 0.16 0.00 -0.05 -0.01 0.25 -0.06 -0.27 22 1 0.07 -0.01 -0.17 0.02 -0.05 0.01 0.10 0.02 -0.12 23 1 0.07 0.01 -0.17 -0.02 -0.05 -0.01 0.10 -0.01 -0.12 7 8 9 A A A Frequencies -- 210.6895 228.5846 362.3973 Red. masses -- 2.6155 3.8555 3.2070 Frc consts -- 0.0684 0.1187 0.2482 IR Inten -- 0.3776 2.8340 0.4360 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.07 -0.07 0.00 0.16 0.17 0.00 -0.08 2 6 -0.09 0.01 0.07 -0.08 0.00 0.16 0.17 0.00 -0.08 3 6 -0.12 -0.06 0.13 0.07 -0.01 0.10 -0.10 -0.02 0.06 4 6 0.04 -0.06 -0.09 0.22 0.00 -0.09 0.04 0.01 -0.10 5 6 -0.05 -0.06 0.09 0.22 0.00 -0.09 0.04 -0.01 -0.10 6 6 0.12 -0.06 -0.13 0.07 0.01 0.10 -0.10 0.02 0.06 7 1 0.17 0.01 -0.13 -0.19 0.00 0.25 0.31 0.01 -0.20 8 1 -0.17 0.01 0.13 -0.19 0.00 0.25 0.31 -0.01 -0.20 9 1 -0.15 -0.07 0.20 0.09 0.00 0.13 -0.18 -0.04 0.11 10 1 0.34 0.04 -0.12 0.39 0.00 -0.08 0.24 0.01 -0.10 11 1 -0.06 -0.16 -0.39 0.14 0.01 -0.26 -0.05 -0.01 -0.31 12 1 0.05 -0.16 0.39 0.14 -0.01 -0.26 -0.05 0.01 -0.31 13 1 -0.34 0.04 0.12 0.39 0.01 -0.08 0.24 -0.01 -0.10 14 1 0.15 -0.07 -0.20 0.09 0.00 0.12 -0.18 0.04 0.11 15 6 0.03 0.05 -0.04 -0.03 0.01 -0.04 -0.10 0.01 0.14 16 6 -0.03 0.05 0.04 -0.03 -0.01 -0.04 -0.10 -0.01 0.14 17 6 -0.03 0.02 -0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 18 8 0.00 0.03 0.00 -0.06 0.00 -0.02 0.04 0.00 0.01 19 6 0.03 0.02 0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 20 8 -0.05 0.02 -0.02 -0.09 -0.02 -0.07 -0.02 -0.01 -0.04 21 8 0.05 0.02 0.02 -0.09 0.02 -0.07 -0.02 0.01 -0.04 22 1 -0.02 0.06 -0.01 -0.07 0.00 -0.01 -0.14 0.00 0.18 23 1 0.02 0.06 0.01 -0.07 0.00 -0.01 -0.14 0.00 0.18 10 11 12 A A A Frequencies -- 392.8386 438.6502 544.5165 Red. masses -- 10.5650 6.0011 3.9175 Frc consts -- 0.9606 0.6803 0.6844 IR Inten -- 5.5743 0.8590 0.2711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.08 -0.01 -0.02 -0.08 0.14 0.19 2 6 -0.05 0.00 -0.02 -0.08 -0.01 0.02 0.08 0.14 -0.19 3 6 0.03 0.01 -0.06 0.00 -0.01 -0.05 -0.14 0.02 -0.04 4 6 -0.05 0.00 0.05 -0.02 -0.07 -0.03 -0.13 -0.14 -0.08 5 6 -0.05 0.00 0.05 0.02 -0.07 0.03 0.13 -0.14 0.08 6 6 0.03 -0.01 -0.06 0.00 -0.01 0.05 0.14 0.02 0.04 7 1 -0.05 -0.01 0.00 0.17 -0.06 -0.06 -0.28 0.07 0.40 8 1 -0.05 0.01 0.00 -0.17 -0.06 0.06 0.28 0.07 -0.40 9 1 0.11 0.02 -0.11 0.00 -0.02 0.01 0.05 0.05 0.05 10 1 -0.17 0.00 0.04 -0.03 -0.05 -0.04 -0.03 -0.08 -0.11 11 1 0.01 0.00 0.17 -0.02 -0.07 -0.02 -0.21 -0.09 -0.21 12 1 0.01 0.00 0.17 0.02 -0.07 0.01 0.21 -0.09 0.21 13 1 -0.17 0.00 0.04 0.03 -0.05 0.04 0.03 -0.08 0.11 14 1 0.11 -0.02 -0.11 0.00 -0.02 -0.01 -0.05 0.05 -0.05 15 6 0.18 0.02 0.11 -0.25 -0.03 0.29 -0.02 0.02 0.00 16 6 0.18 -0.02 0.11 0.25 -0.03 -0.29 0.02 0.02 0.00 17 6 0.08 -0.03 0.10 -0.12 0.06 0.15 -0.01 -0.02 0.00 18 8 0.21 0.00 0.27 0.00 0.04 0.00 0.00 -0.03 0.00 19 6 0.08 0.03 0.10 0.12 0.06 -0.15 0.01 -0.02 0.00 20 8 -0.26 -0.24 -0.28 -0.01 0.04 -0.13 0.03 0.00 0.02 21 8 -0.26 0.24 -0.28 0.01 0.04 0.13 -0.03 0.00 -0.02 22 1 0.26 -0.01 0.09 -0.25 -0.14 0.39 -0.06 0.03 0.00 23 1 0.26 0.01 0.09 0.25 -0.14 -0.39 0.06 0.03 0.00 13 14 15 A A A Frequencies -- 558.2029 579.5499 595.0214 Red. masses -- 3.5285 4.4071 6.2689 Frc consts -- 0.6478 0.8721 1.3077 IR Inten -- 0.8936 7.7953 0.2969 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.05 -0.03 0.14 0.07 0.02 0.12 -0.03 0.19 2 6 -0.20 0.05 0.03 -0.14 0.07 -0.02 0.12 0.03 0.19 3 6 0.05 0.05 -0.11 0.00 0.04 -0.09 -0.02 0.31 0.01 4 6 -0.03 -0.09 -0.03 -0.05 -0.08 -0.03 -0.16 0.07 -0.12 5 6 0.03 -0.09 0.03 0.05 -0.08 0.03 -0.16 -0.07 -0.12 6 6 -0.05 0.05 0.11 0.00 0.04 0.09 -0.02 -0.31 0.01 7 1 0.43 -0.04 -0.14 0.28 -0.02 -0.03 0.07 0.20 0.06 8 1 -0.43 -0.04 0.14 -0.28 -0.02 0.03 0.07 -0.20 0.06 9 1 0.05 0.04 0.02 0.03 0.03 0.04 -0.13 0.29 0.01 10 1 -0.21 -0.10 -0.03 -0.20 -0.09 -0.03 0.08 -0.03 -0.08 11 1 0.05 -0.07 0.16 0.00 -0.03 0.13 -0.13 -0.11 -0.21 12 1 -0.05 -0.07 -0.16 0.00 -0.03 -0.13 -0.13 0.11 -0.21 13 1 0.21 -0.10 0.03 0.20 -0.09 0.03 0.09 0.03 -0.08 14 1 -0.05 0.04 -0.02 -0.03 0.03 -0.04 -0.13 -0.29 0.01 15 6 -0.07 0.07 -0.07 0.17 -0.09 0.01 0.05 -0.03 -0.03 16 6 0.07 0.07 0.07 -0.17 -0.09 -0.01 0.05 0.03 -0.03 17 6 -0.04 -0.06 -0.07 0.15 0.10 0.06 0.04 -0.11 -0.05 18 8 0.00 -0.07 0.00 0.00 0.08 0.00 -0.07 0.00 -0.02 19 6 0.04 -0.06 0.07 -0.15 0.10 -0.06 0.04 0.11 -0.05 20 8 0.08 0.02 0.08 -0.12 -0.05 -0.08 0.02 -0.12 0.03 21 8 -0.08 0.02 -0.08 0.12 -0.05 0.08 0.02 0.12 0.03 22 1 -0.10 0.22 -0.18 0.37 -0.26 0.04 0.08 0.05 -0.13 23 1 0.10 0.22 0.18 -0.37 -0.26 -0.04 0.08 -0.06 -0.13 16 17 18 A A A Frequencies -- 616.3922 718.9635 719.1248 Red. masses -- 9.0407 8.0745 3.3354 Frc consts -- 2.0238 2.4591 1.0163 IR Inten -- 3.6276 39.6175 30.8575 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.10 0.01 -0.03 -0.03 0.04 -0.01 -0.01 2 6 0.05 0.00 0.10 -0.01 -0.03 0.03 0.04 0.01 -0.01 3 6 0.01 0.17 -0.01 -0.02 -0.01 0.03 0.00 0.00 0.00 4 6 -0.07 0.03 -0.06 -0.01 0.00 0.02 0.01 0.02 0.00 5 6 -0.07 -0.03 -0.06 0.00 0.01 -0.02 0.01 -0.02 0.00 6 6 0.01 -0.17 -0.01 0.02 -0.01 -0.03 0.00 0.00 -0.01 7 1 0.09 0.11 -0.01 0.03 -0.03 -0.04 -0.22 0.05 0.16 8 1 0.09 -0.11 -0.01 0.01 -0.02 0.02 -0.22 -0.05 0.16 9 1 0.09 0.19 -0.10 0.09 0.02 -0.09 -0.22 -0.05 0.14 10 1 0.02 -0.03 -0.03 0.06 -0.01 0.02 -0.04 -0.01 0.01 11 1 -0.05 -0.05 -0.06 -0.03 0.01 -0.04 0.03 0.03 0.06 12 1 -0.05 0.05 -0.06 0.03 0.01 0.03 0.03 -0.02 0.06 13 1 0.02 0.03 -0.03 -0.05 -0.01 -0.02 -0.04 0.01 0.01 14 1 0.09 -0.19 -0.10 -0.06 0.02 0.07 -0.22 0.05 0.14 15 6 0.01 0.04 -0.06 0.10 0.36 0.15 0.04 0.00 -0.04 16 6 0.01 -0.04 -0.06 -0.10 0.36 -0.15 0.03 0.02 -0.05 17 6 -0.02 0.31 0.07 0.20 0.00 0.21 -0.19 -0.04 0.21 18 8 0.19 0.00 0.12 0.00 -0.17 0.01 0.07 -0.01 -0.12 19 6 -0.02 -0.31 0.07 -0.18 -0.01 -0.24 -0.20 0.04 0.19 20 8 -0.10 0.33 -0.08 0.08 -0.17 0.04 0.06 -0.02 -0.05 21 8 -0.10 -0.33 -0.08 -0.09 -0.18 -0.03 0.05 0.01 -0.05 22 1 0.25 -0.21 0.02 -0.05 0.33 0.27 0.40 0.04 -0.29 23 1 0.25 0.21 0.02 -0.01 0.34 -0.23 0.40 -0.02 -0.30 19 20 21 A A A Frequencies -- 739.7678 760.0084 820.2513 Red. masses -- 1.3029 8.7425 2.3338 Frc consts -- 0.4201 2.9752 0.9251 IR Inten -- 28.7139 0.4933 16.4616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 -0.01 0.02 0.03 -0.03 0.00 -0.04 2 6 -0.05 -0.01 0.03 0.01 0.02 -0.03 -0.03 0.00 -0.04 3 6 0.00 0.01 0.01 0.01 0.00 -0.02 -0.06 0.12 -0.04 4 6 0.00 -0.03 0.00 0.03 0.00 -0.01 0.12 0.14 0.05 5 6 0.00 0.03 0.00 -0.03 0.00 0.01 0.12 -0.14 0.05 6 6 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.06 -0.12 -0.04 7 1 0.38 -0.06 -0.25 0.08 0.00 -0.03 -0.03 0.07 -0.10 8 1 0.38 0.06 -0.25 -0.08 0.00 0.03 -0.03 -0.07 -0.10 9 1 0.41 0.11 -0.28 0.00 0.00 0.00 -0.18 0.11 -0.12 10 1 0.07 0.00 -0.01 -0.06 -0.02 0.00 -0.09 0.02 0.09 11 1 -0.03 -0.02 -0.06 0.07 -0.01 0.09 0.16 0.22 0.22 12 1 -0.03 0.02 -0.06 -0.07 -0.01 -0.09 0.16 -0.22 0.22 13 1 0.07 0.00 -0.01 0.06 -0.02 0.00 -0.09 -0.02 0.08 14 1 0.42 -0.11 -0.28 -0.01 0.00 0.00 -0.18 -0.11 -0.12 15 6 0.02 0.01 0.00 0.18 0.01 -0.17 0.02 0.02 -0.01 16 6 0.02 -0.01 0.00 -0.18 0.01 0.17 0.02 -0.02 -0.01 17 6 -0.06 -0.02 0.05 -0.36 -0.06 0.36 -0.03 -0.01 0.03 18 8 0.00 0.00 -0.04 0.00 0.05 0.00 0.00 0.00 -0.01 19 6 -0.06 0.02 0.05 0.36 -0.06 -0.36 -0.03 0.01 0.03 20 8 0.02 -0.01 -0.01 0.09 0.00 -0.09 0.01 0.00 -0.01 21 8 0.02 0.01 -0.01 -0.09 0.00 0.09 0.01 0.00 -0.01 22 1 -0.06 0.02 0.04 0.30 -0.02 -0.21 -0.37 -0.05 0.29 23 1 -0.06 -0.02 0.04 -0.30 -0.02 0.21 -0.37 0.05 0.29 22 23 24 A A A Frequencies -- 825.7315 838.7122 847.1160 Red. masses -- 1.4908 9.9455 1.4501 Frc consts -- 0.5989 4.1220 0.6131 IR Inten -- 17.3027 114.7167 0.7443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 -0.01 0.01 0.03 -0.05 0.04 0.09 2 6 -0.03 0.01 -0.03 0.01 0.01 -0.03 0.05 0.04 -0.09 3 6 -0.02 0.02 -0.03 0.00 0.00 -0.02 0.02 -0.05 -0.02 4 6 0.02 0.07 0.11 0.03 0.00 -0.01 0.06 0.01 -0.01 5 6 0.02 -0.07 0.11 -0.02 0.00 0.01 -0.06 0.01 0.01 6 6 -0.02 -0.02 -0.03 0.00 0.00 0.02 -0.02 -0.05 0.02 7 1 0.05 -0.03 -0.07 0.07 -0.03 -0.01 0.22 -0.02 -0.08 8 1 0.05 0.03 -0.07 -0.07 -0.03 0.01 -0.22 -0.02 0.09 9 1 -0.09 0.01 -0.07 -0.10 -0.02 0.04 -0.46 -0.17 0.37 10 1 0.35 0.34 0.02 -0.05 -0.02 0.00 -0.11 0.00 -0.01 11 1 -0.05 -0.18 -0.26 0.06 -0.02 0.07 0.12 0.01 0.13 12 1 -0.05 0.18 -0.27 -0.06 -0.02 -0.07 -0.12 0.01 -0.13 13 1 0.35 -0.34 0.02 0.05 -0.02 0.00 0.10 0.00 0.01 14 1 -0.09 -0.01 -0.07 0.10 -0.02 -0.04 0.46 -0.17 -0.37 15 6 -0.01 -0.01 0.02 -0.04 0.08 0.00 -0.01 0.02 0.01 16 6 -0.01 0.01 0.02 0.04 0.08 0.00 0.01 0.02 -0.01 17 6 0.02 0.01 -0.02 0.01 -0.22 -0.06 0.01 0.01 0.00 18 8 -0.01 0.00 -0.01 0.00 0.64 0.00 0.00 -0.03 0.00 19 6 0.02 -0.01 -0.02 -0.01 -0.22 0.06 -0.01 0.01 0.00 20 8 -0.01 0.00 0.00 0.01 -0.23 -0.01 0.00 0.01 0.00 21 8 -0.01 0.00 0.00 -0.01 -0.23 0.01 0.01 0.01 0.00 22 1 0.27 0.04 -0.20 -0.34 0.18 0.08 0.02 0.02 -0.01 23 1 0.27 -0.04 -0.20 0.34 0.18 -0.08 -0.02 0.02 0.01 25 26 27 A A A Frequencies -- 855.7267 870.8849 909.0971 Red. masses -- 7.1120 1.3029 2.5051 Frc consts -- 3.0684 0.5822 1.2198 IR Inten -- 2.0590 44.8263 3.2406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 0.02 0.04 -0.04 0.06 2 6 0.00 0.00 0.00 -0.03 0.01 0.02 -0.04 -0.04 -0.06 3 6 -0.02 0.00 0.01 -0.05 0.01 0.01 -0.10 0.13 -0.02 4 6 0.01 -0.01 -0.03 0.06 0.01 -0.02 0.14 -0.04 0.10 5 6 0.01 0.01 -0.03 0.06 -0.01 -0.02 -0.14 -0.04 -0.10 6 6 -0.02 0.00 0.01 -0.05 -0.01 0.02 0.10 0.13 0.02 7 1 0.01 0.02 -0.02 0.25 -0.03 -0.18 -0.01 -0.23 0.23 8 1 0.01 -0.02 -0.02 0.25 0.03 -0.18 0.01 -0.23 -0.23 9 1 -0.03 0.00 0.03 -0.08 0.00 0.04 -0.17 0.13 -0.11 10 1 -0.16 -0.15 0.02 -0.16 -0.19 0.05 0.20 -0.24 0.18 11 1 0.05 0.12 0.17 0.07 0.24 0.19 0.19 -0.18 0.12 12 1 0.05 -0.12 0.16 0.07 -0.24 0.19 -0.19 -0.18 -0.12 13 1 -0.16 0.15 0.02 -0.16 0.19 0.05 -0.20 -0.24 -0.18 14 1 -0.03 0.00 0.02 -0.08 0.00 0.04 0.17 0.13 0.11 15 6 0.26 0.01 0.27 -0.05 -0.02 0.00 0.03 0.00 0.01 16 6 0.26 -0.01 0.27 -0.05 0.02 0.00 -0.03 0.00 -0.01 17 6 0.02 0.08 -0.03 0.03 0.00 -0.03 -0.01 0.00 -0.02 18 8 -0.30 0.00 -0.28 0.02 0.00 0.03 0.00 -0.02 0.00 19 6 0.02 -0.08 -0.03 0.03 0.00 -0.03 0.01 0.00 0.02 20 8 -0.07 0.08 -0.04 0.00 -0.01 0.01 0.00 0.01 0.00 21 8 -0.07 -0.08 -0.04 0.00 0.01 0.01 0.00 0.01 0.00 22 1 0.36 0.12 0.14 0.34 0.07 -0.31 -0.12 -0.07 0.16 23 1 0.36 -0.12 0.14 0.35 -0.07 -0.31 0.12 -0.07 -0.16 28 29 30 A A A Frequencies -- 953.9249 990.3704 995.0541 Red. masses -- 1.4183 1.3193 1.9210 Frc consts -- 0.7604 0.7624 1.1207 IR Inten -- 0.3055 1.8054 6.9927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.06 -0.04 0.01 0.14 0.05 0.02 2 6 0.02 -0.03 0.02 -0.06 0.04 0.01 -0.13 0.05 -0.02 3 6 -0.01 0.06 -0.01 0.07 0.03 -0.02 0.00 -0.10 0.00 4 6 -0.02 -0.02 0.03 -0.01 -0.04 0.00 0.08 0.04 0.01 5 6 0.02 -0.02 -0.03 -0.01 0.04 0.00 -0.08 0.04 -0.01 6 6 0.01 0.06 0.01 0.07 -0.03 -0.02 0.00 -0.10 0.00 7 1 -0.03 -0.04 -0.01 0.30 -0.12 -0.22 -0.44 0.12 0.41 8 1 0.03 -0.04 0.01 0.30 0.12 -0.22 0.43 0.12 -0.40 9 1 -0.18 0.02 0.03 -0.32 -0.07 0.41 0.07 -0.09 0.04 10 1 0.15 -0.05 0.05 0.03 0.01 -0.01 -0.07 0.04 0.01 11 1 -0.06 -0.06 -0.09 0.03 -0.16 0.00 0.10 0.08 0.09 12 1 0.06 -0.06 0.09 0.03 0.16 0.00 -0.10 0.08 -0.09 13 1 -0.15 -0.05 -0.05 0.03 -0.01 -0.01 0.07 0.04 -0.01 14 1 0.18 0.03 -0.03 -0.32 0.07 0.41 -0.06 -0.10 -0.05 15 6 -0.09 -0.01 0.00 0.02 -0.01 -0.02 -0.03 0.00 0.01 16 6 0.09 -0.01 0.00 0.02 0.01 -0.02 0.03 0.00 -0.01 17 6 0.03 0.01 0.04 -0.01 0.00 0.02 0.01 0.00 0.01 18 8 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 19 6 -0.03 0.01 -0.04 -0.01 0.00 0.02 -0.01 0.00 -0.01 20 8 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 21 8 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 22 1 0.41 0.16 -0.46 -0.08 -0.10 0.12 0.14 0.06 -0.15 23 1 -0.41 0.16 0.46 -0.08 0.10 0.12 -0.13 0.06 0.14 31 32 33 A A A Frequencies -- 1013.4947 1027.6212 1043.9000 Red. masses -- 3.1829 1.7397 2.1640 Frc consts -- 1.9263 1.0824 1.3894 IR Inten -- 4.2388 0.2798 28.0683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 -0.13 -0.01 0.05 0.10 -0.01 0.01 0.02 2 6 -0.01 0.13 -0.13 0.01 0.05 -0.10 0.01 0.01 -0.02 3 6 -0.07 0.15 0.04 -0.05 -0.07 0.02 -0.02 -0.02 0.01 4 6 0.06 -0.17 0.06 0.05 0.03 0.06 0.01 0.01 0.00 5 6 0.06 0.17 0.06 -0.05 0.03 -0.06 -0.01 0.01 0.00 6 6 -0.07 -0.15 0.04 0.05 -0.07 -0.02 0.02 -0.02 -0.01 7 1 -0.30 -0.07 0.03 0.41 -0.05 -0.16 0.11 0.00 -0.06 8 1 -0.30 0.07 0.03 -0.41 -0.05 0.16 -0.11 0.00 0.06 9 1 0.29 0.20 0.18 0.40 0.02 -0.25 0.12 0.02 -0.09 10 1 0.20 -0.28 0.11 0.11 0.02 0.07 -0.01 -0.01 0.01 11 1 0.02 -0.12 0.02 0.00 0.04 -0.04 0.01 0.03 0.03 12 1 0.02 0.12 0.02 0.00 0.03 0.04 -0.01 0.03 -0.03 13 1 0.20 0.28 0.11 -0.11 0.02 -0.07 0.01 -0.01 -0.01 14 1 0.29 -0.20 0.18 -0.40 0.02 0.25 -0.12 0.02 0.09 15 6 -0.01 0.00 0.00 -0.05 -0.02 -0.02 0.06 0.05 0.14 16 6 -0.01 0.00 0.00 0.05 -0.02 0.02 -0.06 0.05 -0.14 17 6 0.00 0.00 -0.01 0.03 0.02 0.03 -0.09 -0.07 -0.11 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 -0.03 0.02 -0.03 0.09 -0.07 0.11 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 22 1 0.05 0.03 -0.06 -0.02 0.08 -0.13 0.62 -0.16 0.00 23 1 0.05 -0.03 -0.06 0.02 0.08 0.13 -0.62 -0.16 0.00 34 35 36 A A A Frequencies -- 1068.0758 1071.8950 1107.2574 Red. masses -- 2.0386 1.5012 2.1284 Frc consts -- 1.3702 1.0162 1.5374 IR Inten -- 0.3413 37.6996 0.5448 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.04 -0.01 0.00 0.00 -0.02 -0.12 -0.06 2 6 -0.06 0.02 -0.04 -0.01 0.00 0.00 -0.02 0.12 -0.06 3 6 0.08 -0.03 -0.06 0.02 0.01 0.00 0.05 0.00 0.08 4 6 -0.07 0.01 0.15 -0.01 0.00 0.00 -0.05 0.14 -0.04 5 6 0.07 0.01 -0.15 -0.01 0.00 0.00 -0.05 -0.14 -0.04 6 6 -0.08 -0.03 0.06 0.02 -0.01 0.00 0.05 0.00 0.08 7 1 0.02 0.02 0.07 0.01 0.00 -0.01 0.04 -0.46 0.12 8 1 -0.02 0.02 -0.07 0.01 0.00 -0.01 0.03 0.46 0.12 9 1 -0.15 -0.09 0.12 -0.06 -0.01 0.05 0.31 0.03 0.21 10 1 0.40 0.16 0.11 0.00 0.01 -0.01 -0.10 0.14 -0.04 11 1 -0.24 -0.10 -0.34 0.02 -0.06 0.00 -0.07 0.21 -0.03 12 1 0.24 -0.10 0.33 0.02 0.06 0.01 -0.07 -0.21 -0.03 13 1 -0.40 0.16 -0.11 0.00 -0.01 -0.01 -0.10 -0.14 -0.04 14 1 0.15 -0.09 -0.12 -0.06 0.01 0.05 0.31 -0.03 0.21 15 6 0.04 0.01 0.00 0.05 0.06 0.04 0.00 0.00 0.00 16 6 -0.04 0.01 0.00 0.05 -0.06 0.04 0.00 0.00 0.00 17 6 -0.02 -0.01 -0.02 -0.07 -0.03 -0.06 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.05 0.00 0.05 0.00 0.00 0.00 19 6 0.02 -0.01 0.02 -0.07 0.03 -0.06 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 22 1 -0.05 -0.07 0.12 -0.25 0.59 -0.24 0.01 0.01 -0.01 23 1 0.05 -0.06 -0.12 -0.24 -0.59 -0.24 0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 1193.0433 1222.5478 1234.0794 Red. masses -- 3.4556 1.1939 1.0303 Frc consts -- 2.8979 1.0513 0.9244 IR Inten -- 171.8957 1.1090 1.2662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.04 0.03 -0.01 0.02 -0.01 2 6 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.01 -0.02 -0.01 3 6 0.02 0.01 0.01 0.03 0.04 0.06 0.00 0.00 0.01 4 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 5 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 6 6 0.02 -0.01 0.01 -0.03 0.04 -0.06 0.00 0.00 0.01 7 1 0.00 0.06 -0.05 0.08 -0.36 0.20 -0.09 0.39 -0.21 8 1 0.00 -0.06 -0.05 -0.08 -0.36 -0.20 -0.09 -0.39 -0.21 9 1 0.01 0.00 0.08 0.30 0.05 0.46 0.26 0.02 0.32 10 1 -0.01 0.02 -0.01 -0.02 0.05 -0.02 -0.16 0.28 -0.11 11 1 0.01 -0.03 0.01 -0.03 0.09 -0.01 0.02 0.01 0.02 12 1 0.01 0.03 0.01 0.03 0.09 0.01 0.02 -0.01 0.02 13 1 -0.01 -0.02 -0.01 0.02 0.05 0.02 -0.16 -0.28 -0.11 14 1 0.01 0.00 0.08 -0.30 0.05 -0.46 0.26 -0.02 0.32 15 6 -0.08 0.08 -0.06 -0.01 0.00 0.00 0.00 0.00 0.01 16 6 -0.08 -0.08 -0.06 0.01 0.00 0.00 0.00 0.00 0.01 17 6 0.18 0.10 0.18 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 -0.10 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.18 -0.10 0.18 0.00 0.00 0.00 -0.01 0.00 -0.01 20 8 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.27 0.47 -0.29 0.03 0.00 -0.02 0.05 -0.03 0.00 23 1 -0.27 -0.47 -0.29 -0.03 0.00 0.02 0.05 0.03 0.00 40 41 42 A A A Frequencies -- 1281.5033 1317.3402 1326.8078 Red. masses -- 1.1006 1.6494 1.0780 Frc consts -- 1.0650 1.6865 1.1181 IR Inten -- 1.4525 9.6236 1.5186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 -0.06 0.06 0.01 0.00 0.01 2 6 0.00 0.00 0.01 0.04 0.06 0.06 -0.01 0.00 -0.01 3 6 0.03 -0.01 -0.04 -0.06 0.01 -0.06 0.02 0.00 -0.02 4 6 -0.01 0.00 0.04 0.05 -0.09 0.02 0.03 0.00 -0.04 5 6 -0.01 0.00 0.04 0.05 0.09 0.02 -0.03 0.00 0.04 6 6 0.03 0.01 -0.04 -0.06 -0.01 -0.06 -0.02 0.00 0.02 7 1 -0.03 0.13 -0.06 0.08 -0.22 0.15 0.01 0.03 -0.02 8 1 -0.03 -0.13 -0.06 0.08 0.22 0.15 -0.01 0.03 0.02 9 1 0.02 -0.02 0.13 -0.06 0.00 -0.03 -0.02 -0.01 -0.01 10 1 0.16 -0.19 0.11 -0.26 0.45 -0.20 0.13 -0.43 0.13 11 1 -0.31 0.48 -0.24 -0.12 0.23 -0.09 -0.18 0.47 -0.13 12 1 -0.31 -0.48 -0.24 -0.12 -0.23 -0.09 0.18 0.47 0.13 13 1 0.16 0.19 0.11 -0.26 -0.44 -0.20 -0.13 -0.44 -0.13 14 1 0.02 0.02 0.13 -0.06 0.00 -0.03 0.02 -0.01 0.00 15 6 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.01 16 6 0.01 0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 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 1 -0.06 0.02 0.01 -0.09 0.06 -0.02 0.00 -0.05 0.03 23 1 -0.06 -0.02 0.01 -0.09 -0.06 -0.02 0.00 -0.05 -0.03 43 44 45 A A A Frequencies -- 1344.6564 1399.3290 1424.5806 Red. masses -- 1.6103 1.4395 1.3796 Frc consts -- 1.7155 1.6607 1.6496 IR Inten -- 0.8687 6.2380 1.6132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.06 0.01 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.06 -0.01 3 6 0.01 0.00 0.00 0.01 -0.02 0.01 -0.07 0.02 -0.08 4 6 -0.01 0.00 -0.01 -0.08 0.09 -0.06 0.03 0.01 0.03 5 6 0.01 0.00 0.01 0.08 0.09 0.06 -0.03 0.01 -0.03 6 6 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.07 0.02 0.08 7 1 0.01 -0.01 0.01 0.00 0.04 0.00 -0.10 0.43 -0.25 8 1 -0.01 -0.01 -0.01 0.00 0.04 0.00 0.10 0.43 0.26 9 1 -0.01 0.00 0.00 0.06 -0.02 0.06 0.27 0.03 0.39 10 1 0.03 -0.07 0.02 0.24 -0.42 0.15 -0.01 0.00 0.03 11 1 -0.01 0.03 -0.01 0.20 -0.39 0.16 0.01 -0.01 -0.03 12 1 0.01 0.03 0.01 -0.20 -0.39 -0.16 -0.01 -0.01 0.03 13 1 -0.03 -0.07 -0.02 -0.24 -0.42 -0.15 0.01 0.00 -0.03 14 1 0.01 0.00 0.00 -0.06 -0.02 -0.06 -0.27 0.03 -0.39 15 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 -0.10 -0.07 -0.10 0.01 0.00 0.01 0.00 0.00 0.00 17 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.01 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 1 -0.24 0.58 -0.26 0.01 -0.03 0.01 -0.01 0.01 0.00 23 1 0.24 0.58 0.26 -0.01 -0.03 -0.01 0.01 0.01 0.00 46 47 48 A A A Frequencies -- 1458.6546 1492.9939 1541.1790 Red. masses -- 3.2828 1.6977 1.1389 Frc consts -- 4.1153 2.2296 1.5939 IR Inten -- 38.6133 4.8720 8.1080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.06 -0.02 -0.10 -0.03 0.02 -0.03 0.04 2 6 -0.02 -0.11 -0.06 -0.02 0.10 -0.03 -0.02 -0.02 -0.03 3 6 0.07 0.07 0.05 0.08 0.00 0.10 0.01 0.01 0.02 4 6 -0.01 -0.06 0.00 -0.01 -0.03 -0.01 -0.03 -0.04 -0.02 5 6 -0.01 0.06 0.00 -0.01 0.03 -0.01 0.03 -0.04 0.02 6 6 0.07 -0.07 0.05 0.08 0.00 0.10 -0.01 0.01 -0.02 7 1 0.01 -0.16 0.10 -0.11 0.27 -0.25 -0.01 0.12 -0.04 8 1 0.01 0.16 0.10 -0.11 -0.27 -0.25 0.01 0.11 0.04 9 1 -0.18 0.05 -0.07 -0.29 -0.01 -0.43 -0.02 0.01 -0.03 10 1 -0.06 0.23 -0.11 -0.08 0.14 -0.08 0.42 0.22 -0.08 11 1 -0.14 0.28 -0.03 -0.06 0.11 -0.02 0.09 0.24 0.41 12 1 -0.13 -0.28 -0.03 -0.06 -0.11 -0.02 -0.09 0.25 -0.42 13 1 -0.06 -0.23 -0.11 -0.08 -0.14 -0.08 -0.43 0.23 0.08 14 1 -0.18 -0.05 -0.07 -0.29 0.01 -0.43 0.02 0.02 0.03 15 6 -0.04 0.26 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 16 6 -0.04 -0.26 0.01 0.01 0.04 0.00 0.00 0.00 0.00 17 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 -0.14 0.18 -0.03 0.01 -0.03 -0.01 0.00 0.00 23 1 0.33 0.14 0.18 -0.03 -0.01 -0.03 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1542.0249 1573.3596 1606.2682 Red. masses -- 3.0586 1.2717 2.9447 Frc consts -- 4.2850 1.8547 4.4764 IR Inten -- 9.3275 5.6643 8.4690 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.18 0.08 0.01 -0.06 0.03 0.09 -0.11 0.17 2 6 0.03 0.19 0.08 0.01 0.06 0.03 -0.09 -0.11 -0.17 3 6 -0.04 -0.07 -0.08 -0.02 -0.03 -0.04 0.09 0.08 0.16 4 6 0.03 0.05 0.03 -0.04 -0.01 -0.02 0.00 0.00 -0.01 5 6 0.03 -0.05 0.02 -0.04 0.01 -0.02 0.00 0.00 0.01 6 6 -0.04 0.07 -0.08 -0.02 0.03 -0.04 -0.09 0.08 -0.16 7 1 -0.03 0.19 -0.14 0.00 0.06 -0.04 -0.01 0.43 -0.11 8 1 -0.03 -0.19 -0.14 0.00 -0.06 -0.04 0.01 0.43 0.11 9 1 0.02 -0.08 -0.03 0.01 -0.04 0.01 -0.15 0.09 -0.18 10 1 -0.27 -0.27 0.11 0.48 0.15 -0.04 -0.31 -0.02 -0.02 11 1 -0.03 -0.27 -0.31 0.12 0.18 0.43 -0.07 -0.08 -0.21 12 1 -0.02 0.25 -0.27 0.12 -0.18 0.43 0.07 -0.08 0.21 13 1 -0.23 0.26 0.11 0.48 -0.15 -0.04 0.31 -0.02 0.02 14 1 0.02 0.08 -0.03 0.01 0.04 0.01 0.15 0.09 0.18 15 6 -0.01 0.18 -0.01 0.00 0.04 -0.01 -0.01 0.00 0.00 16 6 -0.01 -0.18 -0.01 0.00 -0.04 -0.01 0.01 0.00 0.00 17 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.13 -0.06 0.15 0.01 -0.01 0.04 0.02 0.00 -0.01 23 1 0.13 0.06 0.15 0.01 0.01 0.04 -0.02 0.00 0.01 52 53 54 A A A Frequencies -- 1802.7362 1872.9547 3037.9208 Red. masses -- 12.7352 12.3668 1.0688 Frc consts -- 24.3849 25.5600 5.8117 IR Inten -- 417.0702 190.0189 12.0900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 6 6 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.05 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 10 1 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 0.05 0.16 11 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.59 0.21 -0.28 12 1 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.59 0.21 0.28 13 1 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.05 -0.16 14 1 0.05 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 15 6 0.02 -0.06 0.02 0.03 -0.05 0.02 0.00 0.00 0.00 16 6 -0.02 -0.06 -0.02 0.03 0.05 0.02 0.00 0.00 0.00 17 6 -0.24 0.50 -0.17 -0.20 0.54 -0.14 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 19 6 0.24 0.50 0.17 -0.20 -0.54 -0.14 0.00 0.00 0.00 20 8 0.13 -0.34 0.08 0.12 -0.32 0.08 0.00 0.00 0.00 21 8 -0.13 -0.34 -0.08 0.12 0.32 0.08 0.00 0.00 0.00 22 1 -0.05 0.10 -0.05 -0.06 0.14 -0.03 0.00 0.00 0.00 23 1 0.05 0.10 0.05 -0.06 -0.14 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.5936 3084.7887 3105.2754 Red. masses -- 1.0646 1.0910 1.0956 Frc consts -- 5.8564 6.1166 6.2245 IR Inten -- 22.3197 8.0177 23.3412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.02 0.00 0.01 -0.02 -0.06 0.02 -0.01 -0.06 5 6 -0.04 0.02 0.00 -0.01 -0.02 0.06 0.02 0.01 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 10 1 -0.03 0.08 0.23 -0.03 0.23 0.64 -0.03 0.23 0.63 11 1 0.57 0.20 -0.27 -0.13 -0.05 0.04 -0.21 -0.08 0.08 12 1 0.57 -0.20 -0.27 0.14 -0.06 -0.05 -0.20 0.08 0.08 13 1 -0.03 -0.08 0.23 0.03 0.24 -0.65 -0.03 -0.23 0.62 14 1 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 8 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 8 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 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 3186.0487 3189.1123 3204.8616 Red. masses -- 1.0858 1.0873 1.0910 Frc consts -- 6.4941 6.5151 6.6025 IR Inten -- 1.5048 0.1854 4.5698 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 2 6 -0.02 0.02 -0.02 -0.01 0.01 -0.01 0.03 -0.02 0.04 3 6 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 -0.03 -0.01 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 -0.01 -0.05 0.01 0.01 0.06 -0.01 0.00 -0.03 0.01 7 1 -0.19 -0.18 -0.25 0.14 0.13 0.18 0.32 0.29 0.42 8 1 0.20 -0.18 0.25 0.13 -0.12 0.16 -0.32 0.29 -0.42 9 1 -0.10 0.60 0.06 -0.10 0.64 0.06 -0.06 0.35 0.03 10 1 0.00 0.01 0.03 0.00 0.01 0.03 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 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 0.00 -0.01 14 1 0.09 0.58 -0.05 -0.11 -0.66 0.06 0.06 0.36 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 8 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 8 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 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 23 1 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 61 62 63 A A A Frequencies -- 3219.0706 3277.5778 3296.6430 Red. masses -- 1.0967 1.0890 1.1004 Frc consts -- 6.6960 6.8926 7.0461 IR Inten -- 2.6855 0.0274 0.5818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.35 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.35 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 -0.24 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 14 1 0.04 0.24 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.03 0.04 0.04 -0.03 -0.04 -0.04 16 6 0.00 0.00 0.00 -0.03 0.04 -0.04 -0.03 0.04 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 1 0.00 0.00 0.00 -0.29 -0.42 -0.48 0.29 0.43 0.48 23 1 0.00 0.00 0.00 0.29 -0.42 0.48 0.29 -0.43 0.48 ------------------- - 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1506.682142034.993782721.58261 X 0.99981 0.00001 0.01930 Y -0.00001 1.00000 0.00002 Z -0.01930 -0.00002 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05749 0.04256 0.03182 Rotational constants (GHZ): 1.19782 0.88685 0.66312 1 imaginary frequencies ignored. Zero-point vibrational energy 476452.1 (Joules/Mol) 113.87479 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.70 174.36 194.25 252.82 254.06 (Kelvin) 303.13 328.88 521.41 565.21 631.12 783.44 803.13 833.84 856.10 886.85 1034.43 1034.66 1064.36 1093.48 1180.16 1188.04 1206.72 1218.81 1231.20 1253.01 1307.99 1372.48 1424.92 1431.66 1458.19 1478.52 1501.94 1536.72 1542.22 1593.09 1716.52 1758.97 1775.56 1843.80 1895.36 1908.98 1934.66 2013.32 2049.65 2098.68 2148.08 2217.41 2218.63 2263.71 2311.06 2593.73 2694.76 4370.88 4396.31 4438.32 4467.79 4584.01 4588.42 4611.08 4631.52 4715.70 4743.13 Zero-point correction= 0.181471 (Hartree/Particle) Thermal correction to Energy= 0.191840 Thermal correction to Enthalpy= 0.192785 Thermal correction to Gibbs Free Energy= 0.145286 Sum of electronic and zero-point Energies= -609.139525 Sum of electronic and thermal Energies= -609.129156 Sum of electronic and thermal Enthalpies= -609.128211 Sum of electronic and thermal Free Energies= -609.175710 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.382 40.933 99.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.502 Vibrational 118.604 34.971 28.030 Vibration 1 0.596 1.976 4.691 Vibration 2 0.609 1.932 3.081 Vibration 3 0.613 1.918 2.873 Vibration 4 0.628 1.872 2.373 Vibration 5 0.628 1.871 2.364 Vibration 6 0.643 1.825 2.038 Vibration 7 0.651 1.797 1.890 Vibration 8 0.736 1.550 1.112 Vibration 9 0.760 1.485 0.989 Vibration 10 0.799 1.386 0.831 Vibration 11 0.900 1.152 0.556 Vibration 12 0.914 1.122 0.527 Vibration 13 0.936 1.076 0.486 Vibration 14 0.953 1.042 0.458 Vibration 15 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.149072D-66 -66.826604 -153.873942 Total V=0 0.440651D+17 16.644094 38.324444 Vib (Bot) 0.154359D-80 -80.811469 -186.075285 Vib (Bot) 1 0.387665D+01 0.588457 1.354972 Vib (Bot) 2 0.168587D+01 0.226825 0.522283 Vib (Bot) 3 0.150808D+01 0.178423 0.410834 Vib (Bot) 4 0.114471D+01 0.058695 0.135150 Vib (Bot) 5 0.113877D+01 0.056435 0.129947 Vib (Bot) 6 0.942436D+00 -0.025748 -0.059287 Vib (Bot) 7 0.862176D+00 -0.064404 -0.148296 Vib (Bot) 8 0.504964D+00 -0.296740 -0.683269 Vib (Bot) 9 0.456079D+00 -0.340960 -0.785088 Vib (Bot) 10 0.394521D+00 -0.403930 -0.930083 Vib (Bot) 11 0.289720D+00 -0.538021 -1.238840 Vib (Bot) 12 0.278921D+00 -0.554519 -1.276828 Vib (Bot) 13 0.263050D+00 -0.579961 -1.335410 Vib (Bot) 14 0.252233D+00 -0.598199 -1.377403 Vib (Bot) 15 0.238155D+00 -0.623139 -1.434832 Vib (V=0) 0.456278D+03 2.659229 6.123101 Vib (V=0) 1 0.440876D+01 0.644317 1.483595 Vib (V=0) 2 0.225846D+01 0.353811 0.814681 Vib (V=0) 3 0.208880D+01 0.319897 0.736590 Vib (V=0) 4 0.174914D+01 0.242825 0.559126 Vib (V=0) 5 0.174370D+01 0.241472 0.556010 Vib (V=0) 6 0.156686D+01 0.195030 0.449072 Vib (V=0) 7 0.149667D+01 0.175125 0.403241 Vib (V=0) 8 0.121063D+01 0.083010 0.191137 Vib (V=0) 9 0.117676D+01 0.070689 0.162768 Vib (V=0) 10 0.113690D+01 0.055724 0.128309 Vib (V=0) 11 0.107787D+01 0.032568 0.074990 Vib (V=0) 12 0.107254D+01 0.030412 0.070025 Vib (V=0) 13 0.106497D+01 0.027339 0.062950 Vib (V=0) 14 0.106002D+01 0.025314 0.058287 Vib (V=0) 15 0.105382D+01 0.022767 0.052423 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103407D+07 6.014550 13.849012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035549 0.000063623 -0.000076335 2 6 -0.000017906 -0.000032687 -0.000036010 3 6 -0.000019444 0.000011339 0.000025602 4 6 0.000031631 -0.000016191 0.000057823 5 6 -0.000053454 0.000045390 0.000003470 6 6 0.000066765 -0.000065665 0.000089598 7 1 -0.000005099 0.000003484 -0.000001685 8 1 0.000001727 -0.000005408 -0.000002772 9 1 0.000004200 0.000007335 0.000009049 10 1 -0.000004935 -0.000019230 -0.000032356 11 1 0.000007645 -0.000000745 -0.000018455 12 1 0.000000926 0.000003242 0.000003088 13 1 0.000008446 -0.000010272 -0.000029273 14 1 -0.000001769 -0.000002199 0.000004561 15 6 0.000002241 0.000003492 0.000015811 16 6 -0.000004023 0.000011433 -0.000000342 17 6 -0.000001188 0.000002533 -0.000003962 18 8 -0.000011829 0.000003519 0.000004519 19 6 0.000009556 -0.000005726 -0.000003842 20 8 -0.000004183 -0.000005258 0.000002908 21 8 0.000003164 0.000005237 0.000003277 22 1 0.000015661 -0.000006885 -0.000009212 23 1 0.000007416 0.000009640 -0.000005458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089598 RMS 0.000025787 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. Eigenvalues --- -0.04811 0.00056 0.00280 0.00472 0.00484 Eigenvalues --- 0.00836 0.00950 0.01374 0.01717 0.02271 Eigenvalues --- 0.02604 0.02782 0.03596 0.04257 0.04467 Eigenvalues --- 0.04612 0.04862 0.05280 0.05515 0.05722 Eigenvalues --- 0.06195 0.06369 0.06571 0.07793 0.08603 Eigenvalues --- 0.09849 0.10735 0.11968 0.12627 0.13576 Eigenvalues --- 0.15415 0.15899 0.16250 0.18871 0.19594 Eigenvalues --- 0.22105 0.23956 0.24232 0.24560 0.25766 Eigenvalues --- 0.27251 0.28366 0.36866 0.36885 0.40203 Eigenvalues --- 0.46366 0.51591 0.58538 0.60340 0.69499 Eigenvalues --- 0.70595 0.75402 0.75723 0.79163 0.86825 Eigenvalues --- 0.94632 0.98625 1.04426 1.09544 1.23124 Eigenvalues --- 1.26848 1.65015 1.76148 Eigenvalue 1 is -4.81D-02 should be greater than 0.000000 Eigenvector: X15 X16 Z15 Z16 X3 1 0.36484 0.36458 -0.34837 -0.34809 -0.28999 X6 Z3 Z6 Y3 Y6 1 -0.28972 0.28380 0.28361 -0.11144 0.11125 Angle between quadratic step and forces= 80.39 degrees. Linear search not attempted -- first point. TrRot= -0.000023 -0.000020 0.000004 -0.000010 0.000004 -0.000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.50251 -0.00004 0.00000 -0.00011 -0.00009 -1.50260 Y1 1.33423 0.00006 0.00000 0.00017 0.00018 1.33441 Z1 2.71436 -0.00008 0.00000 -0.00021 -0.00020 2.71416 X2 -1.50174 -0.00002 0.00000 0.00006 0.00002 -1.50173 Y2 -1.33511 -0.00003 0.00000 0.00007 0.00008 -1.33504 Z2 2.71417 -0.00004 0.00000 0.00009 0.00010 2.71427 X3 -2.40730 -0.00002 0.00000 -0.00020 -0.00027 -2.40757 Y3 -2.60161 0.00001 0.00000 -0.00019 -0.00017 -2.60177 Z3 0.62404 0.00003 0.00000 0.00056 0.00058 0.62462 X4 -4.52323 0.00003 0.00000 -0.00009 -0.00014 -4.52337 Y4 -1.48362 -0.00002 0.00000 -0.00046 -0.00039 -1.48402 Z4 -0.96116 0.00006 0.00000 0.00048 0.00050 -0.96066 X5 -4.52424 -0.00005 0.00000 -0.00002 -0.00002 -4.52426 Y5 1.48134 0.00005 0.00000 -0.00030 -0.00023 1.48111 Z5 -0.96060 0.00000 0.00000 -0.00029 -0.00027 -0.96087 X6 -2.40932 0.00007 0.00000 0.00007 0.00009 -2.40923 Y6 2.60055 -0.00007 0.00000 -0.00020 -0.00018 2.60038 Z6 0.62458 0.00009 0.00000 -0.00021 -0.00019 0.62438 X7 -0.39893 -0.00001 0.00000 -0.00028 -0.00024 -0.39917 Y7 2.33499 0.00000 0.00000 0.00038 0.00037 2.33536 Z7 4.12094 0.00000 0.00000 -0.00022 -0.00022 4.12072 X8 -0.39788 0.00000 0.00000 0.00031 0.00025 -0.39763 Y8 -2.33542 -0.00001 0.00000 0.00028 0.00027 -2.33515 Z8 4.12084 0.00000 0.00000 0.00005 0.00006 4.12090 X9 -2.08691 0.00000 0.00000 0.00029 0.00018 -2.08673 Y9 -4.62188 0.00001 0.00000 -0.00010 -0.00008 -4.62196 Z9 0.45302 0.00001 0.00000 0.00065 0.00066 0.45368 X10 -4.44441 0.00000 0.00000 -0.00035 -0.00042 -4.44484 Y10 -2.21869 -0.00002 0.00000 -0.00099 -0.00092 -2.21961 Z10 -2.89228 -0.00003 0.00000 0.00055 0.00057 -2.89171 X11 -6.30964 0.00001 0.00000 -0.00011 -0.00018 -6.30982 Y11 -2.15187 0.00000 0.00000 -0.00021 -0.00011 -2.15198 Z11 -0.14307 -0.00002 0.00000 0.00055 0.00058 -0.14249 X12 -6.31120 0.00000 0.00000 0.00002 0.00004 -6.31116 Y12 2.14792 0.00000 0.00000 0.00010 0.00020 2.14812 Z12 -0.14235 0.00000 0.00000 -0.00058 -0.00055 -0.14290 X13 -4.44646 0.00001 0.00000 0.00041 0.00042 -4.44604 Y13 2.21753 -0.00001 0.00000 -0.00110 -0.00104 2.21649 Z13 -2.89139 -0.00003 0.00000 -0.00064 -0.00062 -2.89201 X14 -2.08964 0.00000 0.00000 -0.00015 -0.00008 -2.08972 Y14 4.62091 0.00000 0.00000 -0.00018 -0.00016 4.62076 Z14 0.45353 0.00000 0.00000 -0.00026 -0.00024 0.45329 X15 0.72089 0.00000 0.00000 0.00006 0.00000 0.72089 Y15 -1.30210 0.00000 0.00000 0.00058 0.00055 -1.30156 Z15 -2.15434 0.00002 0.00000 -0.00037 -0.00037 -2.15471 X16 0.72003 0.00000 0.00000 0.00014 0.00014 0.72016 Y16 1.30150 0.00001 0.00000 0.00055 0.00052 1.30201 Z16 -2.15478 0.00000 0.00000 0.00010 0.00010 -2.15467 X17 2.74152 0.00000 0.00000 -0.00034 -0.00041 2.74110 Y17 -2.20384 0.00000 0.00000 0.00010 0.00003 -2.20382 Z17 -0.43914 0.00000 0.00000 -0.00029 -0.00030 -0.43944 X18 3.77636 -0.00001 0.00000 -0.00028 -0.00030 3.77606 Y18 0.00126 0.00000 0.00000 -0.00014 -0.00024 0.00103 Z18 0.75662 0.00000 0.00000 0.00024 0.00023 0.75685 X19 2.73956 0.00001 0.00000 0.00029 0.00030 2.73987 Y19 2.20534 -0.00001 0.00000 0.00006 -0.00001 2.20533 Z19 -0.43961 0.00000 0.00000 0.00029 0.00028 -0.43933 X20 3.51088 0.00000 0.00000 -0.00059 -0.00069 3.51018 Y20 -4.31246 -0.00001 0.00000 -0.00006 -0.00015 -4.31261 Z20 0.03618 0.00000 0.00000 -0.00058 -0.00059 0.03559 X21 3.50700 0.00000 0.00000 0.00068 0.00074 3.50774 Y21 4.31471 0.00001 0.00000 -0.00008 -0.00017 4.31453 Z21 0.03549 0.00000 0.00000 0.00032 0.00032 0.03580 X22 -0.09446 0.00002 0.00000 0.00016 0.00007 -0.09439 Y22 -2.53411 -0.00001 0.00000 0.00075 0.00073 -2.53338 Z22 -3.55500 -0.00001 0.00000 -0.00058 -0.00058 -3.55558 X23 -0.09636 0.00001 0.00000 0.00059 0.00060 -0.09576 Y23 2.53250 0.00001 0.00000 0.00094 0.00092 2.53342 Z23 -3.55568 -0.00001 0.00000 0.00015 0.00016 -3.55552 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-6.429087D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-LOFTUS-PC|Freq|RB3LYP|3-21G|C10H10O3|CHRISTIAN LOFTUS|17-Dec- 2010|0||# freq rb3lyp/3-21g geom=connectivity||Title Card Required||0, 1|C,-0.795092,0.706042,1.436377|C,-0.794689,-0.706511,1.436279|C,-1.27 3886,-1.376711,0.33023|C,-2.393588,-0.7851,-0.508626|C,-2.394124,0.783 894,-0.508328|C,-1.274959,1.376154,0.330512|H,-0.211106,1.235626,2.180 707|H,-0.21055,-1.235851,2.180657|H,-1.104346,-2.445793,0.239726|H,-2. 351882,-1.174081,-1.530529|H,-3.33892,-1.138722,-0.075711|H,-3.339745, 1.13663,-0.075329|H,-2.352965,1.173466,-1.530059|H,-1.105788,2.445281, 0.239999|C,0.381478,-0.689044,-1.14003|C,0.381022,0.688722,-1.140258|C ,1.450748,-1.166223,-0.232381|O,1.998366,0.000669,0.400388|C,1.449714, 1.167016,-0.232633|O,1.857876,-2.282055,0.019146|O,1.855826,2.283244,0 .018779|H,-0.049988,-1.340991,-1.881223|H,-0.050992,1.340143,-1.881585 ||Version=IA32W-G09RevA.02|State=1-A|HF=-609.3209959|RMSD=4.035e-009|R 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File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 17 16:58:36 2010.