Entering Link 1 = C:\G09W\l1.exe PID= 3488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 24-Mar-2011 ****************************************** %chk=H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Diels Alder\CHD_MA_E xo_Freq.chk ----------------------------- # freq ram1 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=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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; -------- Exo Freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.8453 0.69803 1.43593 C -1.30308 1.35707 0.29715 C -1.30348 -1.35746 0.29647 C -0.84563 -0.69912 1.43562 H -0.34746 1.25337 2.24531 H -1.1529 2.4441 0.19208 H -1.15367 -2.44449 0.19096 H -0.34829 -1.25509 2.24486 C 0.27747 -0.70434 -1.02647 C 0.27714 0.70416 -1.02641 O 2.1548 0.0003 0.21852 H -0.14179 -1.34907 -1.80302 H -0.14253 1.34866 -1.80292 C 1.46668 1.13971 -0.24332 O 1.94883 2.21977 0.05783 C 1.46715 -1.13941 -0.24335 O 1.94971 -2.21924 0.05794 C -2.40203 -0.76129 -0.51566 H -2.35325 -1.14358 -1.56984 H -3.37638 -1.12977 -0.0878 C -2.4022 0.76171 -0.51477 H -3.37653 1.12966 -0.08645 H -2.35416 1.14521 -1.5686 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 -0.845298 0.698027 1.435930 2 6 0 -1.303084 1.357071 0.297147 3 6 0 -1.303484 -1.357456 0.296470 4 6 0 -0.845633 -0.699116 1.435622 5 1 0 -0.347460 1.253373 2.245310 6 1 0 -1.152905 2.444098 0.192077 7 1 0 -1.153673 -2.444487 0.190956 8 1 0 -0.348285 -1.255095 2.244862 9 6 0 0.277467 -0.704342 -1.026470 10 6 0 0.277141 0.704155 -1.026412 11 8 0 2.154803 0.000295 0.218522 12 1 0 -0.141790 -1.349070 -1.803025 13 1 0 -0.142534 1.348664 -1.802917 14 6 0 1.466676 1.139712 -0.243324 15 8 0 1.948833 2.219768 0.057829 16 6 0 1.467146 -1.139415 -0.243353 17 8 0 1.949714 -2.219237 0.057943 18 6 0 -2.402032 -0.761286 -0.515659 19 1 0 -2.353245 -1.143581 -1.569844 20 1 0 -3.376382 -1.129773 -0.087801 21 6 0 -2.402205 0.761715 -0.514771 22 1 0 -3.376534 1.129656 -0.086449 23 1 0 -2.354156 1.145212 -1.568601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393102 0.000000 3 C 2.394434 2.714528 0.000000 4 C 1.397143 2.394429 1.393093 0.000000 5 H 1.100612 2.172397 3.395348 2.171631 0.000000 6 H 2.165769 1.102370 3.805967 3.394203 2.506458 7 H 3.394179 3.805975 1.102366 2.165734 4.306334 8 H 2.171653 3.395386 2.172353 1.100608 2.508467 9 C 3.048057 2.915394 2.162437 2.706155 3.863641 10 C 2.706111 2.162226 2.915242 3.048180 3.375786 11 O 3.312026 3.715374 3.716088 3.312570 3.455342 12 H 3.895685 3.616977 2.399475 3.377376 4.817055 13 H 3.377475 2.399420 3.616396 3.895624 4.054530 14 C 2.891402 2.830358 3.768423 3.398076 3.081770 15 O 3.467279 3.372904 4.840563 4.269336 3.315411 16 C 3.397585 3.768124 2.831138 2.891672 3.900214 17 O 4.268650 4.840237 3.373850 3.467382 4.703254 18 C 2.891662 2.521066 1.490563 2.496746 3.987864 19 H 3.834071 3.292682 2.151945 3.391647 4.931932 20 H 3.474045 3.260543 2.120474 2.985125 4.505236 21 C 2.496648 1.490546 2.521148 2.891535 3.475882 22 H 2.985146 2.120863 3.260352 3.473697 3.824617 23 H 3.391730 2.151895 3.293288 3.834389 4.310968 6 7 8 9 10 6 H 0.000000 7 H 4.888585 0.000000 8 H 4.306433 2.506358 0.000000 9 C 3.666536 2.560936 3.375871 0.000000 10 C 2.560693 3.666491 3.864072 1.408497 0.000000 11 O 4.112639 4.113846 3.456517 2.360276 2.360273 12 H 4.403510 2.489941 4.054240 1.092926 2.234807 13 H 2.490145 4.402945 4.817303 2.234750 1.092923 14 C 2.958581 4.461088 3.901314 2.329822 1.489271 15 O 3.112736 5.603439 4.704735 3.538302 2.503440 16 C 4.460474 2.959819 3.082270 1.489261 2.329816 17 O 5.602761 3.114393 3.315568 2.503452 3.538297 18 C 3.512220 2.211531 3.475945 2.728348 3.096184 19 H 4.173322 2.496346 4.310949 2.721917 3.260120 20 H 4.218380 2.597424 3.824446 3.796406 4.194343 21 C 2.211515 3.512351 3.987692 3.097063 2.728367 22 H 2.598050 4.218123 4.504702 4.195106 3.796568 23 H 2.496016 4.174103 4.932290 3.261931 2.722541 11 12 13 14 15 11 O 0.000000 12 H 3.343915 0.000000 13 H 3.343960 2.697734 0.000000 14 C 1.408932 3.348711 2.250678 0.000000 15 O 2.234794 4.535425 2.931725 1.220528 0.000000 16 C 1.408949 2.250601 3.348709 2.279127 3.406881 17 O 2.234764 2.931686 4.535441 3.406849 4.439005 18 C 4.678009 2.666739 3.348769 4.319127 5.305242 19 H 4.982890 2.233189 3.339589 4.643800 5.698184 20 H 5.653750 3.667788 4.420638 5.350697 6.292737 21 C 4.678012 3.350296 2.666447 3.896769 4.624426 22 H 5.653685 4.422023 3.667831 4.845761 5.437710 23 H 4.983508 3.342299 2.233286 4.044150 4.723945 16 17 18 19 20 16 C 0.000000 17 O 1.220519 0.000000 18 C 3.897136 4.625185 0.000000 19 H 4.044130 4.724636 1.122424 0.000000 20 H 4.846035 5.438334 1.126145 1.800958 0.000000 21 C 4.319704 5.305966 1.523001 2.178469 2.170035 22 H 5.351125 6.293239 2.170147 2.900894 2.259429 23 H 4.645229 5.699865 2.178465 2.288793 2.900563 21 22 23 21 C 0.000000 22 H 1.126126 0.000000 23 H 1.122468 1.800631 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 -0.845298 0.698027 1.435930 2 6 0 -1.303084 1.357071 0.297147 3 6 0 -1.303484 -1.357456 0.296470 4 6 0 -0.845633 -0.699116 1.435622 5 1 0 -0.347460 1.253373 2.245310 6 1 0 -1.152905 2.444098 0.192077 7 1 0 -1.153673 -2.444487 0.190956 8 1 0 -0.348285 -1.255095 2.244862 9 6 0 0.277467 -0.704342 -1.026470 10 6 0 0.277141 0.704155 -1.026412 11 8 0 2.154803 0.000295 0.218522 12 1 0 -0.141790 -1.349070 -1.803025 13 1 0 -0.142534 1.348664 -1.802917 14 6 0 1.466676 1.139712 -0.243324 15 8 0 1.948833 2.219768 0.057829 16 6 0 1.467146 -1.139415 -0.243353 17 8 0 1.949714 -2.219237 0.057943 18 6 0 -2.402032 -0.761286 -0.515659 19 1 0 -2.353245 -1.143581 -1.569844 20 1 0 -3.376382 -1.129773 -0.087801 21 6 0 -2.402205 0.761715 -0.514771 22 1 0 -3.376534 1.129656 -0.086449 23 1 0 -2.354156 1.145212 -1.568601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579284 0.8581660 0.6509807 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6298471714 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515046550908E-01 A.U. after 17 cycles Convg = 0.3751D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.93D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55278 -1.45884 -1.44118 -1.36648 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18301 -0.96997 -0.89291 -0.87036 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68079 -0.66069 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60026 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55235 -0.54618 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45831 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03567 -0.02015 0.02871 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10662 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13823 0.14166 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18344 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22913 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083371 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083317 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150415 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847280 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861262 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861277 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847289 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206970 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.206877 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.258636 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826735 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826735 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.678893 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265287 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678888 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265264 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140045 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909879 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900619 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140051 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900613 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909928 Mulliken atomic charges: 1 1 C -0.150369 2 C -0.083371 3 C -0.083317 4 C -0.150415 5 H 0.152720 6 H 0.138738 7 H 0.138723 8 H 0.152711 9 C -0.206970 10 C -0.206877 11 O -0.258636 12 H 0.173265 13 H 0.173265 14 C 0.321107 15 O -0.265287 16 C 0.321112 17 O -0.265264 18 C -0.140045 19 H 0.090121 20 H 0.099381 21 C -0.140051 22 H 0.099387 23 H 0.090072 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002350 2 C 0.055367 3 C 0.055406 4 C 0.002296 9 C -0.033704 10 C -0.033612 11 O -0.258636 14 C 0.321107 15 O -0.265287 16 C 0.321112 17 O -0.265264 18 C 0.049457 21 C 0.049408 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188995 2 C -0.066313 3 C -0.066000 4 C -0.189224 5 H 0.147439 6 H 0.098167 7 H 0.098130 8 H 0.147428 9 C -0.150934 10 C -0.150692 11 O -0.809746 12 H 0.116807 13 H 0.116795 14 C 1.114941 15 O -0.711020 16 C 1.115001 17 O -0.711026 18 C -0.042030 19 H 0.036097 20 H 0.050508 21 C -0.041919 22 H 0.050516 23 H 0.036069 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041556 2 C 0.031853 3 C 0.032130 4 C -0.041796 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.034127 10 C -0.033897 11 O -0.809746 12 H 0.000000 13 H 0.000000 14 C 1.114941 15 O -0.711020 16 C 1.115001 17 O -0.711026 18 C 0.044575 19 H 0.000000 20 H 0.000000 21 C 0.044666 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8570 Y= -0.0013 Z= -1.9280 Tot= 6.1662 N-N= 4.686298471714D+02 E-N=-8.394628497606D+02 KE=-4.711730952139D+01 Exact polarizability: 98.601 -0.003 121.586 -0.846 0.000 82.622 Approx polarizability: 66.334 -0.004 116.017 -0.812 0.002 72.222 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 --- -806.6444 -3.5098 -1.1912 -0.3320 -0.0104 0.5043 Low frequencies --- 2.4321 62.4893 111.7554 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -806.6444 62.4890 111.7553 Red. masses -- 6.7006 4.3382 6.8016 Frc consts -- 2.5688 0.0100 0.0500 IR Inten -- 71.3741 1.5337 3.4444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.37 0.00 -0.17 6 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 7 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 8 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 9 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 10 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 11 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 12 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.18 13 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 14 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 15 8 -0.01 0.00 0.00 0.02 -0.06 0.19 -0.20 0.01 0.15 16 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 17 8 -0.01 0.00 0.00 -0.02 -0.06 -0.19 -0.21 -0.01 0.15 18 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 19 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 20 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 21 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 22 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 23 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 4 5 6 A A A Frequencies -- 113.5594 166.2445 187.9846 Red. masses -- 7.1756 15.5086 2.2238 Frc consts -- 0.0545 0.2525 0.0463 IR Inten -- 0.2360 0.9879 0.4162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.04 0.05 0.00 -0.02 0.02 -0.08 0.00 2 6 -0.12 -0.07 0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 3 6 0.11 -0.07 -0.06 0.02 0.00 -0.01 -0.09 -0.05 0.02 4 6 0.07 -0.08 -0.03 0.05 0.00 -0.02 -0.02 -0.08 0.00 5 1 -0.15 -0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 6 1 -0.24 -0.05 0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 7 1 0.23 -0.05 -0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 8 1 0.14 -0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 9 6 -0.02 0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 10 6 0.02 0.18 0.06 0.00 0.00 -0.02 0.01 0.02 0.00 11 8 0.00 0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 12 1 -0.02 0.26 -0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 13 1 0.02 0.26 0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 14 6 0.12 0.08 -0.02 -0.07 0.00 0.08 0.01 0.03 0.00 15 8 0.32 0.02 -0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 16 6 -0.11 0.08 0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 17 8 -0.31 0.02 0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 18 6 0.02 -0.14 0.02 0.01 0.00 0.02 -0.13 0.01 0.12 19 1 -0.06 -0.16 0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 20 1 0.07 -0.16 0.11 0.01 0.00 0.04 -0.11 0.24 0.37 21 6 -0.02 -0.14 -0.02 0.01 0.00 0.02 0.13 0.01 -0.12 22 1 -0.07 -0.16 -0.12 0.01 0.00 0.04 0.11 0.24 -0.37 23 1 0.06 -0.16 -0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 7 8 9 A A A Frequencies -- 221.6816 241.3582 340.3052 Red. masses -- 4.0717 3.2229 3.0415 Frc consts -- 0.1179 0.1106 0.2075 IR Inten -- 4.6923 0.6137 0.4194 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 2 6 -0.10 0.00 -0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 3 6 -0.10 0.00 -0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 4 6 0.09 0.00 -0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 5 1 0.24 0.00 -0.26 0.24 0.00 -0.17 0.31 0.00 -0.15 6 1 -0.14 0.00 -0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 7 1 -0.14 0.00 -0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 8 1 0.24 0.00 -0.26 -0.24 0.00 0.17 0.31 0.00 -0.15 9 6 0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 10 6 0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 0.14 11 8 0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 -0.03 12 1 0.04 0.01 0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 13 1 0.04 -0.01 0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 14 6 0.05 0.00 0.05 0.03 0.05 0.02 -0.04 0.00 0.06 15 8 0.10 -0.02 0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 16 6 0.05 0.00 0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 17 8 0.10 0.02 0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 18 6 -0.22 0.00 0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 19 1 -0.36 0.00 0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 20 1 -0.15 -0.01 0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 21 6 -0.22 0.00 0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 22 1 -0.15 0.01 0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 23 1 -0.36 0.00 0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 10 11 12 A A A Frequencies -- 392.2058 447.4242 492.2830 Red. masses -- 10.8596 7.7048 2.1131 Frc consts -- 0.9842 0.9088 0.3017 IR Inten -- 18.5092 0.2205 0.3141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 3 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 4 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 5 1 -0.07 0.00 -0.01 -0.11 0.06 0.02 0.53 -0.06 -0.26 6 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 7 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 8 1 -0.07 0.00 -0.01 0.11 0.06 -0.02 -0.53 -0.06 0.26 9 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 10 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 11 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 12 1 0.20 -0.01 0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 13 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 14 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 15 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 16 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 17 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 18 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 19 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 20 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 21 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 22 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 23 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 13 14 15 A A A Frequencies -- 549.5948 583.1659 600.5956 Red. masses -- 6.4137 5.5376 5.4325 Frc consts -- 1.1414 1.1096 1.1545 IR Inten -- 11.8764 0.8211 0.8025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 3 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 4 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 5 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 6 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 7 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 8 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 0.00 9 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 10 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 11 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 12 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 13 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 14 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 15 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 16 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 17 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 18 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 19 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 20 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 21 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 22 1 0.08 -0.10 0.12 0.19 -0.14 0.09 0.16 -0.13 0.28 23 1 0.04 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 16 17 18 A A A Frequencies -- 677.8020 698.3404 732.2053 Red. masses -- 7.2701 12.1339 5.8954 Frc consts -- 1.9679 3.4865 1.8622 IR Inten -- 6.6312 1.3950 5.9235 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 3 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 4 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 5 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 6 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 7 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 8 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 9 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 10 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 11 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 12 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 13 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 14 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 15 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 16 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 17 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 18 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 19 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 20 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 21 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 22 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 23 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 19 20 21 A A A Frequencies -- 773.3350 800.2524 801.7769 Red. masses -- 6.3572 1.2576 1.1397 Frc consts -- 2.2400 0.4745 0.4317 IR Inten -- 2.2990 1.2945 62.1587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.01 0.01 0.02 -0.06 0.01 0.01 2 6 0.02 0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 -0.01 -0.01 0.02 -0.06 -0.01 0.01 5 1 -0.04 -0.03 0.01 0.13 0.01 -0.07 0.40 -0.06 -0.22 6 1 -0.13 0.05 0.12 0.07 -0.05 -0.04 0.39 -0.08 -0.27 7 1 0.13 0.05 -0.12 0.07 0.05 -0.04 0.39 0.08 -0.27 8 1 0.04 -0.03 -0.01 0.13 -0.01 -0.07 0.40 0.06 -0.22 9 6 0.01 0.27 0.24 -0.01 0.02 0.02 -0.01 0.01 0.02 10 6 -0.01 0.27 -0.24 -0.01 -0.02 0.02 -0.01 -0.01 0.02 11 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.19 0.26 0.34 -0.23 -0.03 0.19 -0.07 0.01 0.05 13 1 0.19 0.26 -0.34 -0.23 0.03 0.19 -0.07 -0.01 0.05 14 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 15 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.01 0.00 0.05 0.00 -0.08 0.00 -0.01 0.02 19 1 0.03 0.00 -0.01 -0.35 -0.25 0.02 0.13 0.08 -0.01 20 1 -0.04 -0.01 -0.06 0.11 0.24 0.34 -0.03 -0.08 -0.12 21 6 0.02 -0.01 0.00 0.05 0.00 -0.08 0.00 0.01 0.02 22 1 0.04 -0.01 0.06 0.11 -0.24 0.34 -0.03 0.08 -0.12 23 1 -0.03 0.00 0.01 -0.35 0.25 0.02 0.13 -0.08 -0.01 22 23 24 A A A Frequencies -- 879.6941 895.6437 973.9339 Red. masses -- 1.5254 1.1396 1.5918 Frc consts -- 0.6955 0.5386 0.8896 IR Inten -- 1.6593 15.7655 0.1866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 2 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.07 0.01 4 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 5 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.21 0.05 0.21 6 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 7 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.31 -0.01 -0.14 8 1 -0.17 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 9 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 10 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 12 1 -0.02 0.06 0.01 0.35 0.09 -0.31 -0.30 -0.16 0.31 13 1 0.01 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 14 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 19 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 20 1 0.15 0.02 0.19 0.01 0.11 0.09 0.12 0.03 0.14 21 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 22 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 23 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 25 26 27 A A A Frequencies -- 980.7001 982.7975 995.1131 Red. masses -- 1.3122 1.4262 1.9051 Frc consts -- 0.7436 0.8116 1.1115 IR Inten -- 1.7800 6.1896 0.0603 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 0.06 -0.04 -0.06 -0.08 2 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 -0.06 0.04 -0.06 0.08 5 1 -0.19 0.01 0.15 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 6 1 0.38 -0.05 -0.23 -0.19 0.03 0.14 0.27 0.06 -0.14 7 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.27 0.06 0.14 8 1 -0.19 -0.01 0.14 -0.49 -0.03 0.26 0.10 -0.08 0.02 9 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 10 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 13 1 0.24 -0.18 -0.26 0.22 -0.11 -0.22 0.33 -0.15 -0.31 14 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 15 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 -0.08 19 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 20 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 21 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.08 22 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 23 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 28 29 30 A A A Frequencies -- 1058.6817 1060.3358 1071.2535 Red. masses -- 2.1783 1.6501 1.9867 Frc consts -- 1.4385 1.0931 1.3432 IR Inten -- 1.7662 2.2706 7.1048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 3 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 4 6 -0.01 -0.02 -0.02 -0.05 -0.01 -0.04 -0.02 0.00 0.00 5 1 -0.09 0.16 -0.08 0.03 -0.20 0.17 -0.03 0.02 0.02 6 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 7 1 -0.25 0.09 -0.45 -0.22 -0.01 0.08 -0.04 -0.03 0.04 8 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 9 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 10 6 0.03 -0.01 0.05 -0.04 0.02 0.01 0.06 -0.03 0.09 11 8 -0.03 0.00 -0.01 0.00 -0.05 0.00 0.00 0.17 0.00 12 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 13 1 0.04 -0.19 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 14 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 15 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 16 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 17 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 18 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.02 0.00 0.04 19 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.10 0.04 0.02 20 1 0.08 0.17 0.08 -0.11 -0.07 -0.20 -0.09 0.01 -0.15 21 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 22 1 0.07 -0.17 0.08 0.11 -0.08 0.20 0.09 0.01 0.15 23 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.10 0.04 -0.02 31 32 33 A A A Frequencies -- 1094.0266 1099.4773 1099.6863 Red. masses -- 1.6045 2.3197 1.7802 Frc consts -- 1.1314 1.6521 1.2684 IR Inten -- 5.1938 7.7758 13.9417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 2 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 5 1 0.02 -0.03 0.01 0.00 0.01 -0.01 -0.14 0.34 -0.19 6 1 -0.03 0.03 0.16 -0.03 0.00 -0.05 0.05 -0.11 -0.16 7 1 -0.03 -0.03 0.16 -0.03 0.00 -0.05 -0.05 -0.11 0.16 8 1 0.02 0.03 0.01 0.00 -0.01 -0.01 0.14 0.34 0.19 9 6 0.11 0.03 0.07 -0.12 0.01 -0.10 0.04 0.02 -0.01 10 6 0.11 -0.02 0.07 -0.12 -0.01 -0.10 -0.04 0.02 0.01 11 8 -0.03 0.00 -0.02 0.16 0.00 0.10 0.00 -0.06 0.00 12 1 -0.27 0.55 -0.16 -0.43 0.42 -0.28 -0.01 -0.12 0.14 13 1 -0.27 -0.55 -0.16 -0.42 -0.43 -0.28 0.02 -0.12 -0.14 14 6 -0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.01 0.00 15 8 -0.02 -0.06 -0.02 0.04 0.06 0.02 0.00 0.02 0.00 16 6 -0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 17 8 -0.02 0.06 -0.02 0.04 -0.06 0.02 0.00 0.02 0.00 18 6 -0.03 -0.03 -0.02 0.01 0.02 0.00 -0.10 0.01 -0.02 19 1 -0.06 0.05 -0.05 -0.01 0.03 -0.01 -0.08 0.25 -0.10 20 1 0.05 -0.19 0.01 -0.01 0.03 -0.03 -0.23 0.18 -0.22 21 6 -0.03 0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 0.02 22 1 0.05 0.19 0.01 -0.01 -0.03 -0.03 0.23 0.18 0.22 23 1 -0.06 -0.05 -0.05 -0.01 -0.03 -0.01 0.08 0.25 0.10 34 35 36 A A A Frequencies -- 1165.3890 1170.7182 1181.9751 Red. masses -- 1.2122 1.1504 1.2224 Frc consts -- 0.9700 0.9290 1.0062 IR Inten -- 1.6782 1.5731 0.7455 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 0.00 0.01 0.00 -0.01 -0.02 -0.04 2 6 -0.01 0.04 0.02 0.02 0.00 0.00 -0.05 -0.04 0.01 3 6 -0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 0.04 0.01 4 6 0.02 -0.03 0.04 0.00 0.01 0.00 -0.01 0.02 -0.04 5 1 0.03 0.01 0.05 -0.01 0.05 -0.02 -0.13 0.38 -0.25 6 1 -0.05 0.03 -0.19 0.09 0.00 0.12 0.28 -0.05 0.34 7 1 -0.05 -0.03 -0.19 -0.09 0.00 -0.13 0.28 0.05 0.34 8 1 0.03 -0.01 0.05 0.01 0.06 0.02 -0.13 -0.38 -0.25 9 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.12 -0.06 -0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 13 1 0.12 0.06 -0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.05 -0.04 0.00 0.07 0.04 -0.02 0.02 19 1 -0.26 0.35 -0.18 -0.05 0.41 -0.09 0.00 0.11 -0.03 20 1 0.22 -0.36 0.16 0.16 -0.51 0.07 0.12 -0.14 0.11 21 6 0.00 0.00 -0.05 0.04 0.00 -0.07 0.04 0.02 0.02 22 1 0.22 0.37 0.16 -0.16 -0.50 -0.07 0.12 0.14 0.11 23 1 -0.26 -0.35 -0.19 0.05 0.41 0.09 0.00 -0.11 -0.03 37 38 39 A A A Frequencies -- 1201.5436 1204.0699 1208.9889 Red. masses -- 1.4143 1.1435 3.1140 Frc consts -- 1.2030 0.9768 2.6817 IR Inten -- 1.1258 31.4363 235.7629 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 -0.02 0.01 0.01 0.02 0.02 0.00 0.00 4 6 0.02 -0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 6 1 -0.14 0.09 -0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 7 1 -0.14 -0.09 -0.15 0.33 0.01 0.46 0.18 0.00 0.31 8 1 -0.04 -0.56 -0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.07 9 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 10 6 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 -0.02 11 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 12 1 -0.07 -0.01 0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 13 1 -0.07 0.01 0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 14 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 15 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 16 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 18 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 19 1 -0.02 -0.08 0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 20 1 -0.13 0.12 -0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 21 6 -0.02 0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 22 1 -0.13 -0.11 -0.13 0.01 -0.01 0.00 0.03 0.04 0.01 23 1 -0.02 0.08 0.01 0.06 0.21 0.06 0.02 0.13 0.04 40 41 42 A A A Frequencies -- 1240.3801 1306.5100 1335.6470 Red. masses -- 1.1165 2.8466 1.3216 Frc consts -- 1.0121 2.8628 1.3891 IR Inten -- 2.6900 10.9993 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 2 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06 3 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 5 1 0.02 -0.04 0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 6 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 7 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 8 1 0.02 0.04 0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 9 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 10 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 12 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 13 1 -0.03 0.00 0.02 0.23 0.56 0.17 0.03 0.04 0.01 14 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 18 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 19 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 20 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 21 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 22 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 23 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 43 44 45 A A A Frequencies -- 1391.4446 1391.5005 1403.8224 Red. masses -- 1.1577 6.3009 1.4413 Frc consts -- 1.3206 7.1881 1.6735 IR Inten -- 11.7675 198.6201 10.4547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.02 2 6 0.01 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.04 0.00 3 6 -0.01 0.01 -0.01 0.00 -0.02 -0.01 -0.02 0.04 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.02 5 1 -0.01 0.04 -0.02 0.00 -0.01 0.02 -0.01 -0.04 0.00 6 1 0.02 0.01 0.01 0.02 0.00 0.01 -0.10 -0.04 -0.10 7 1 -0.02 0.01 -0.01 0.03 -0.02 0.02 -0.10 0.04 -0.10 8 1 0.01 0.04 0.03 -0.01 -0.03 0.00 -0.01 0.04 0.00 9 6 0.01 0.00 0.01 0.10 -0.02 0.07 0.00 0.00 0.01 10 6 0.01 0.00 0.01 0.10 0.02 0.07 0.00 0.00 0.01 11 8 0.02 0.00 0.01 0.24 0.00 0.16 0.01 0.00 0.01 12 1 -0.01 0.00 0.02 0.21 -0.22 0.16 0.04 -0.02 0.00 13 1 0.05 0.04 0.01 0.18 0.20 0.16 0.04 0.02 0.00 14 6 -0.03 0.02 -0.02 -0.30 0.19 -0.20 -0.02 0.01 -0.01 15 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 16 6 -0.03 -0.02 -0.02 -0.30 -0.19 -0.21 -0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 18 6 -0.03 -0.05 -0.02 0.00 0.03 0.00 0.08 -0.08 0.06 19 1 0.45 0.24 -0.09 -0.09 -0.07 0.03 -0.48 -0.11 0.03 20 1 0.07 0.26 0.42 -0.01 -0.06 -0.09 -0.11 -0.16 -0.41 21 6 0.03 -0.05 0.02 -0.03 0.02 -0.02 0.08 0.08 0.06 22 1 -0.07 0.24 -0.40 0.05 -0.20 0.33 -0.11 0.17 -0.42 23 1 -0.42 0.23 0.08 0.35 -0.17 -0.06 -0.48 0.12 0.03 46 47 48 A A A Frequencies -- 1408.1990 1441.3794 1480.0228 Red. masses -- 2.0840 2.3164 5.6594 Frc consts -- 2.4349 2.8354 7.3040 IR Inten -- 1.5659 3.1186 98.1188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 0.04 -0.04 0.14 -0.08 2 6 0.02 0.05 0.01 0.07 0.08 0.04 0.15 -0.06 0.07 3 6 0.02 -0.05 0.01 -0.07 0.08 -0.04 0.15 0.06 0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 -0.04 -0.14 -0.08 5 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 -0.05 0.06 -0.01 6 1 0.18 0.04 0.15 -0.01 0.07 -0.06 -0.12 -0.01 0.11 7 1 0.18 -0.04 0.15 0.01 0.07 0.06 -0.12 0.01 0.11 8 1 0.00 -0.07 -0.03 0.03 0.24 0.13 -0.05 -0.06 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 0.04 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 0.04 11 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.02 -0.01 0.00 0.00 0.01 -0.01 0.43 0.07 0.01 13 1 0.02 0.01 0.00 0.00 0.01 0.01 0.43 -0.07 0.01 14 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 18 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 -0.05 0.00 -0.02 19 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 -0.08 0.10 -0.05 20 1 0.05 -0.34 -0.25 -0.17 0.30 -0.19 -0.13 0.16 -0.09 21 6 -0.02 -0.21 -0.02 -0.14 -0.11 -0.11 -0.05 0.00 -0.02 22 1 0.05 0.34 -0.25 0.17 0.30 0.19 -0.13 -0.16 -0.09 23 1 -0.21 0.37 0.16 0.26 0.35 0.10 -0.08 -0.10 -0.05 49 50 51 A A A Frequencies -- 1544.9911 1672.6027 1695.2224 Red. masses -- 4.5406 9.5418 8.4331 Frc consts -- 6.3858 15.7278 14.2787 IR Inten -- 2.7763 13.5534 18.2366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 6 0.15 -0.01 0.23 0.12 -0.13 0.17 -0.21 0.14 -0.34 3 6 0.15 0.01 0.23 0.12 0.13 0.17 0.21 0.13 0.34 4 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 5 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 0.04 0.30 0.00 6 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 7 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 8 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 9 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 0.00 0.00 10 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 13 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 19 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 20 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 21 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 22 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 23 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 52 53 54 A A A Frequencies -- 2099.5477 2175.9817 2985.3999 Red. masses -- 13.1580 12.8778 1.0862 Frc consts -- 34.1736 35.9254 5.7036 IR Inten -- 616.7407 199.7986 0.5083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 10 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 11 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 13 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 14 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 15 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 16 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 17 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 -0.20 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 0.20 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 55 56 57 A A A Frequencies -- 3007.9091 3078.3239 3079.2177 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8241 5.8566 5.8769 IR Inten -- 11.2913 6.3396 2.0319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.00 -0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 19 1 0.00 0.14 0.36 -0.04 0.19 0.54 0.04 -0.19 -0.55 20 1 -0.51 -0.20 0.21 0.33 0.11 -0.16 -0.37 -0.13 0.18 21 6 0.04 0.00 -0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 22 1 -0.51 0.20 0.21 0.35 -0.12 -0.17 0.35 -0.12 -0.17 23 1 0.00 -0.14 0.36 -0.04 -0.20 0.56 -0.04 -0.18 0.52 58 59 60 A A A Frequencies -- 3164.4473 3165.4188 3179.6572 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4206 IR Inten -- 49.9519 10.4046 45.7727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 2 6 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 -0.01 0.00 3 6 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.03 0.04 5 1 -0.07 -0.08 -0.12 0.08 0.10 0.14 0.31 0.35 0.51 6 1 0.10 0.68 -0.07 -0.09 -0.66 0.07 0.02 0.15 -0.02 7 1 -0.09 0.67 0.07 -0.10 0.68 0.07 -0.02 0.15 0.02 8 1 0.07 -0.08 0.11 0.08 -0.10 0.14 -0.31 0.35 -0.51 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3190.0320 3220.2167 3227.0285 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5161 6.6020 6.6721 IR Inten -- 73.9738 52.7912 86.2601 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 0.00 -0.02 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 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.02 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 7 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 8 1 0.30 -0.35 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.41 0.50 13 1 0.01 -0.02 0.02 -0.27 0.41 -0.50 0.27 -0.42 0.50 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 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 -- 1434.693162103.021212772.34193 X 0.99984 -0.00001 0.01763 Y 0.00001 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04119 0.03124 Rotational constants (GHZ): 1.25793 0.85817 0.65098 1 imaginary frequencies ignored. Zero-point vibrational energy 485703.5 (Joules/Mol) 116.08593 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.91 160.79 163.39 239.19 270.47 (Kelvin) 318.95 347.26 489.62 564.30 643.74 708.28 790.74 839.04 864.12 975.20 1004.75 1053.48 1112.66 1151.38 1153.58 1265.68 1288.63 1401.27 1411.01 1414.02 1431.74 1523.20 1525.58 1541.29 1574.06 1581.90 1582.20 1676.73 1684.40 1700.60 1728.75 1732.39 1739.46 1784.63 1879.77 1921.70 2001.98 2002.06 2019.78 2026.08 2073.82 2129.42 2222.89 2406.50 2439.04 3020.78 3130.75 4295.32 4327.70 4429.02 4430.30 4552.93 4554.33 4574.81 4589.74 4633.17 4642.97 Zero-point correction= 0.184995 (Hartree/Particle) Thermal correction to Energy= 0.195185 Thermal correction to Enthalpy= 0.196129 Thermal correction to Gibbs Free Energy= 0.148850 Sum of electronic and zero-point Energies= 0.133490 Sum of electronic and thermal Energies= 0.143680 Sum of electronic and thermal Enthalpies= 0.144625 Sum of electronic and thermal Free Energies= 0.097345 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.480 39.448 99.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.703 33.487 27.565 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.478 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.992 Vibration 10 0.807 1.367 0.804 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.141 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.341863D-68 -68.466148 -157.649132 Total V=0 0.422015D+17 16.625328 38.281232 Vib (Bot) 0.353561D-82 -82.451535 -189.851676 Vib (Bot) 1 0.330365D+01 0.518994 1.195029 Vib (Bot) 2 0.183199D+01 0.262923 0.605403 Vib (Bot) 3 0.180218D+01 0.255798 0.588997 Vib (Bot) 4 0.121370D+01 0.084110 0.193671 Vib (Bot) 5 0.106544D+01 0.027529 0.063388 Vib (Bot) 6 0.891657D+00 -0.049802 -0.114674 Vib (Bot) 7 0.811902D+00 -0.090496 -0.208375 Vib (Bot) 8 0.545537D+00 -0.263175 -0.605984 Vib (Bot) 9 0.457023D+00 -0.340062 -0.783021 Vib (Bot) 10 0.384077D+00 -0.415582 -0.956913 Vib (Bot) 11 0.336139D+00 -0.473481 -1.090231 Vib (Bot) 12 0.285653D+00 -0.544161 -1.252977 Vib (Bot) 13 0.260473D+00 -0.584238 -1.345258 Vib (Bot) 14 0.248467D+00 -0.604731 -1.392445 Vib (V=0) 0.436456D+03 2.639941 6.078689 Vib (V=0) 1 0.384128D+01 0.584475 1.345804 Vib (V=0) 2 0.239900D+01 0.380030 0.875051 Vib (V=0) 3 0.237025D+01 0.374795 0.862997 Vib (V=0) 4 0.181265D+01 0.258315 0.594792 Vib (V=0) 5 0.167693D+01 0.224515 0.516964 Vib (V=0) 6 0.152228D+01 0.182494 0.420208 Vib (V=0) 7 0.145351D+01 0.162419 0.373983 Vib (V=0) 8 0.124001D+01 0.093424 0.215117 Vib (V=0) 9 0.117740D+01 0.070924 0.163308 Vib (V=0) 10 0.113049D+01 0.053266 0.122649 Vib (V=0) 11 0.110249D+01 0.042373 0.097568 Vib (V=0) 12 0.107585D+01 0.031750 0.073107 Vib (V=0) 13 0.106378D+01 0.026851 0.061827 Vib (V=0) 14 0.105833D+01 0.024622 0.056695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103531D+07 6.015071 13.850213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002403 0.000065838 -0.000005143 2 6 -0.000030762 -0.000012306 0.000000132 3 6 0.000009695 0.000028637 -0.000026279 4 6 0.000000301 -0.000070445 -0.000012529 5 1 -0.000003812 0.000023573 0.000011118 6 1 0.000006222 -0.000006206 0.000001541 7 1 0.000002939 0.000005907 -0.000002942 8 1 0.000002637 -0.000020759 0.000013210 9 6 -0.000025488 -0.000026602 0.000033228 10 6 -0.000012693 0.000021323 0.000034747 11 8 -0.000018806 0.000001610 -0.000015389 12 1 -0.000002952 -0.000002811 0.000007168 13 1 0.000001863 0.000009931 0.000004551 14 6 -0.000052253 -0.000029489 -0.000053929 15 8 0.000042306 0.000089055 0.000026926 16 6 -0.000064525 0.000044923 -0.000032312 17 8 0.000048197 -0.000104834 0.000022135 18 6 -0.000000193 0.000007673 0.000032727 19 1 0.000013929 0.000003373 0.000004278 20 1 0.000005048 0.000014926 -0.000013594 21 6 0.000018605 -0.000006372 -0.000077711 22 1 0.000025819 -0.000020105 0.000041180 23 1 0.000031520 -0.000016838 0.000006886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104834 RMS 0.000031618 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 --- -0.25805 0.00075 0.00297 0.00340 0.00465 Eigenvalues --- 0.00930 0.00994 0.01145 0.01647 0.01705 Eigenvalues --- 0.02935 0.03023 0.03833 0.03913 0.04343 Eigenvalues --- 0.04618 0.04767 0.05301 0.05522 0.05532 Eigenvalues --- 0.05630 0.06251 0.06624 0.07484 0.08461 Eigenvalues --- 0.09156 0.10032 0.11302 0.11864 0.12964 Eigenvalues --- 0.15000 0.16144 0.17486 0.19884 0.21553 Eigenvalues --- 0.22722 0.23167 0.25781 0.25995 0.26864 Eigenvalues --- 0.29097 0.33852 0.43761 0.44608 0.56152 Eigenvalues --- 0.63971 0.63979 0.70181 0.76446 0.77039 Eigenvalues --- 0.77334 0.82112 0.86386 0.94019 0.94877 Eigenvalues --- 0.95523 0.95812 1.09932 1.23577 1.35551 Eigenvalues --- 1.35954 2.24448 2.38309 Eigenvalue 1 is -2.58D-01 should be greater than 0.000000 Eigenvector: Z10 Z9 X10 X9 Z2 1 0.34085 0.34071 -0.33300 -0.33296 -0.32560 Z3 X2 X3 Y9 Y10 1 -0.32534 0.30828 0.30827 -0.15796 0.15795 Angle between quadratic step and forces= 79.99 degrees. Linear search not attempted -- first point. TrRot= 0.000030 -0.000071 -0.000141 -0.000016 0.000054 -0.000016 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.59738 0.00000 0.00000 -0.00103 -0.00081 -1.59820 Y1 1.31908 0.00007 0.00000 0.00048 0.00046 1.31954 Z1 2.71351 -0.00001 0.00000 0.00073 0.00067 2.71419 X2 -2.46247 -0.00003 0.00000 -0.00064 -0.00049 -2.46297 Y2 2.56449 -0.00001 0.00000 0.00008 0.00009 2.56458 Z2 0.56153 0.00000 0.00000 0.00036 0.00035 0.56188 X3 -2.46323 0.00001 0.00000 0.00036 0.00034 -2.46289 Y3 -2.56522 0.00003 0.00000 0.00015 0.00016 -2.56506 Z3 0.56025 -0.00003 0.00000 0.00070 0.00069 0.56094 X4 -1.59801 0.00000 0.00000 -0.00028 -0.00014 -1.59816 Y4 -1.32114 -0.00007 0.00000 0.00037 0.00035 -1.32079 Z4 2.71293 -0.00001 0.00000 0.00082 0.00077 2.71370 X5 -0.65660 0.00000 0.00000 -0.00222 -0.00189 -0.65849 Y5 2.36853 0.00002 0.00000 0.00109 0.00104 2.36957 Z5 4.24302 0.00001 0.00000 0.00109 0.00099 4.24401 X6 -2.17867 0.00001 0.00000 -0.00104 -0.00084 -2.17951 Y6 4.61868 -0.00001 0.00000 0.00014 0.00014 4.61881 Z6 0.36297 0.00000 0.00000 0.00045 0.00043 0.36340 X7 -2.18013 0.00000 0.00000 0.00085 0.00075 -2.17938 Y7 -4.61941 0.00001 0.00000 0.00020 0.00020 -4.61921 Z7 0.36085 0.00000 0.00000 0.00087 0.00085 0.36170 X8 -0.65816 0.00000 0.00000 -0.00044 -0.00026 -0.65842 Y8 -2.37179 -0.00002 0.00000 0.00049 0.00044 -2.37135 Z8 4.24217 0.00001 0.00000 0.00107 0.00096 4.24314 X9 0.52434 -0.00003 0.00000 -0.00066 -0.00078 0.52356 Y9 -1.33101 -0.00003 0.00000 0.00049 0.00040 -1.33061 Z9 -1.93975 0.00003 0.00000 0.00025 0.00008 -1.93967 X10 0.52372 -0.00001 0.00000 -0.00018 -0.00021 0.52351 Y10 1.33066 0.00002 0.00000 0.00056 0.00048 1.33114 Z10 -1.93964 0.00003 0.00000 0.00063 0.00046 -1.93918 X11 4.07199 -0.00002 0.00000 0.00028 0.00034 4.07232 Y11 0.00056 0.00000 0.00000 -0.00047 -0.00067 -0.00012 Z11 0.41295 -0.00002 0.00000 -0.00092 -0.00128 0.41167 X12 -0.26794 0.00000 0.00000 -0.00131 -0.00155 -0.26949 Y12 -2.54937 0.00000 0.00000 0.00084 0.00077 -2.54860 Z12 -3.40722 0.00001 0.00000 0.00029 0.00017 -3.40705 X13 -0.26935 0.00000 0.00000 -0.00015 -0.00022 -0.26957 Y13 2.54861 0.00001 0.00000 0.00109 0.00103 2.54963 Z13 -3.40702 0.00000 0.00000 0.00102 0.00090 -3.40612 X14 2.77162 -0.00005 0.00000 0.00040 0.00047 2.77209 Y14 2.15374 -0.00003 0.00000 0.00000 -0.00016 2.15359 Z14 -0.45982 -0.00005 0.00000 -0.00008 -0.00037 -0.46018 X15 3.68276 0.00004 0.00000 0.00108 0.00125 3.68401 Y15 4.19475 0.00009 0.00000 -0.00025 -0.00044 4.19431 Z15 0.10928 0.00003 0.00000 0.00007 -0.00027 0.10901 X16 2.77250 -0.00006 0.00000 -0.00029 -0.00035 2.77215 Y16 -2.15318 0.00004 0.00000 -0.00019 -0.00036 -2.15354 Z16 -0.45987 -0.00003 0.00000 -0.00081 -0.00110 -0.46097 X17 3.68443 0.00005 0.00000 -0.00019 -0.00029 3.68414 Y17 -4.19375 -0.00010 0.00000 -0.00050 -0.00069 -4.19444 Z17 0.10950 0.00002 0.00000 -0.00168 -0.00202 0.10747 X18 -4.53918 0.00000 0.00000 0.00047 0.00040 -4.53879 Y18 -1.43862 0.00001 0.00000 -0.00044 -0.00036 -1.43898 Z18 -0.97445 0.00003 0.00000 0.00022 0.00032 -0.97413 X19 -4.44699 0.00001 0.00000 0.00089 0.00069 -4.44630 Y19 -2.16105 0.00000 0.00000 -0.00116 -0.00109 -2.16214 Z19 -2.96657 0.00000 0.00000 0.00049 0.00059 -2.96598 X20 -6.38044 0.00001 0.00000 0.00022 0.00018 -6.38026 Y20 -2.13496 0.00001 0.00000 0.00009 0.00023 -2.13474 Z20 -0.16592 -0.00001 0.00000 -0.00002 0.00018 -0.16574 X21 -4.53951 0.00002 0.00000 0.00066 0.00068 -4.53883 Y21 1.43943 -0.00001 0.00000 -0.00050 -0.00043 1.43901 Z21 -0.97278 -0.00008 0.00000 -0.00092 -0.00082 -0.97360 X22 -6.38073 0.00003 0.00000 0.00031 0.00040 -6.38032 Y22 2.13474 -0.00002 0.00000 -0.00047 -0.00034 2.13440 Z22 -0.16336 0.00004 0.00000 -0.00179 -0.00158 -0.16495 X23 -4.44871 0.00003 0.00000 0.00240 0.00234 -4.44637 Y23 2.16414 -0.00002 0.00000 -0.00130 -0.00123 2.16290 Z23 -2.96423 0.00001 0.00000 -0.00106 -0.00096 -2.96519 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002341 0.001800 NO RMS Displacement 0.000792 0.001200 YES Predicted change in Energy=-1.583288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP29|Freq|RAM1|ZDO|C10H10O3|MC608|24-Mar-2011|0||# freq ram1 geom=connectivity||Exo Freq||0,1|C,-0.8452984,0.69802723,1.43592 995|C,-1.30308395,1.35707119,0.29714696|C,-1.30348423,-1.35745634,0.29 646984|C,-0.84563309,-0.69911571,1.43562204|H,-0.34745983,1.25337264,2 .24530978|H,-1.1529049,2.44409762,0.19207661|H,-1.15367262,-2.4444867, 0.19095593|H,-0.3482854,-1.25509468,2.24486219|C,0.27746697,-0.7043415 5,-1.02646972|C,0.27714147,0.70415505,-1.02641188|O,2.15480253,0.00029 517,0.21852152|H,-0.14178972,-1.3490698,-1.80302469|H,-0.1425344,1.348 66446,-1.80291712|C,1.46667634,1.13971165,-0.24332392|O,1.94883276,2.2 1976761,0.05782903|C,1.46714616,-1.13941484,-0.24335277|O,1.94971438,- 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582,0.00002011,-0.00004118,-0.00003152,0.00001684,-0.00000689|||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 24 11:47:56 2011.