Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\E XO_PRODUCT_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=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 Product Freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.02732 -0.76259 1.40591 C 1.12257 -1.2896 -0.03282 C 1.12318 1.28924 -0.03327 C 1.02786 0.76285 1.40562 H 0.0912 -1.15303 1.8825 H 1.8951 -1.15174 1.99589 H 0.09225 1.15423 1.88245 H 1.8962 1.15154 1.99504 C -0.08794 -0.77473 -0.82602 H -0.05651 -1.18181 -1.86995 C -0.08766 0.7745 -0.82627 H -0.05618 1.18125 -1.87032 H 1.1509 2.40691 -0.0478 H 1.14982 -2.40729 -0.04707 C 2.34315 0.67146 -0.6602 H 3.13384 1.31527 -1.05415 C 2.34268 -0.67261 -0.66021 H 3.13324 -1.31691 -1.05366 O -2.14621 0.00036 0.13318 C -1.41095 1.14315 -0.19697 O -1.94889 2.20917 0.05295 C -1.41149 -1.14286 -0.19698 O -1.95017 -2.20842 0.05315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027317 -0.762589 1.405910 2 6 0 1.122569 -1.289604 -0.032815 3 6 0 1.123179 1.289235 -0.033265 4 6 0 1.027857 0.762852 1.405624 5 1 0 0.091202 -1.153032 1.882495 6 1 0 1.895098 -1.151740 1.995887 7 1 0 0.092253 1.154229 1.882452 8 1 0 1.896197 1.151539 1.995043 9 6 0 -0.087943 -0.774732 -0.826020 10 1 0 -0.056508 -1.181811 -1.869952 11 6 0 -0.087659 0.774497 -0.826271 12 1 0 -0.056175 1.181249 -1.870320 13 1 0 1.150899 2.406909 -0.047803 14 1 0 1.149818 -2.407294 -0.047065 15 6 0 2.343146 0.671455 -0.660198 16 1 0 3.133843 1.315270 -1.054152 17 6 0 2.342684 -0.672610 -0.660207 18 1 0 3.133236 -1.316913 -1.053658 19 8 0 -2.146208 0.000357 0.133177 20 6 0 -1.410952 1.143147 -0.196965 21 8 0 -1.948886 2.209170 0.052954 22 6 0 -1.411487 -1.142860 -0.196983 23 8 0 -1.950173 -2.208421 0.053145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535170 0.000000 3 C 2.508066 2.578839 0.000000 4 C 1.525441 2.508117 1.535111 0.000000 5 H 1.120665 2.179629 3.271052 2.185255 0.000000 6 H 1.119176 2.175187 3.266753 2.183158 1.807457 7 H 2.185321 3.271409 2.179680 1.120668 2.307261 8 H 2.183098 3.266479 2.174983 1.119154 2.929458 9 C 2.495088 1.536101 2.520959 2.930769 2.740667 10 H 3.475873 2.185615 3.297143 3.960677 3.755463 11 C 2.930603 2.520860 1.536210 2.495169 3.329380 12 H 3.960574 3.297116 2.185705 3.475916 4.422014 13 H 3.489165 3.696652 1.118112 2.197843 4.185951 14 H 2.197998 1.118113 3.696651 3.489270 2.533188 15 C 2.838431 2.393568 1.504333 2.450706 3.855553 16 H 3.847968 3.445827 2.255140 3.284941 4.896333 17 C 2.450944 1.504321 2.393551 2.838482 3.430060 18 H 3.285064 2.255138 3.445800 3.847871 4.231055 19 O 3.503312 3.518019 3.518210 3.503599 3.065359 20 C 3.485139 3.516241 2.543611 2.942908 3.442827 21 O 4.418102 4.656459 3.208005 3.575269 4.337463 22 C 2.943066 2.543605 3.516592 3.485755 2.565620 23 O 3.575731 3.208326 4.656883 4.418860 2.937274 6 7 8 9 10 6 H 0.000000 7 H 2.929268 0.000000 8 H 2.303279 1.807456 0.000000 9 C 3.469545 3.330042 3.950409 0.000000 10 H 4.330633 4.422640 4.918919 1.120935 0.000000 11 C 3.950480 2.741121 3.469533 1.549229 2.217517 12 H 4.919132 3.755803 4.330551 2.217529 2.363060 13 H 4.170669 2.532947 2.510905 3.501884 4.202020 14 H 2.511078 4.186398 4.170441 2.191822 2.505982 15 C 3.252626 3.429965 2.735059 2.833575 3.264420 16 H 4.113802 4.230939 3.294870 3.847084 4.132709 17 C 2.735824 3.855761 3.252264 2.438416 2.734756 18 H 3.295450 4.896413 4.113162 3.274412 3.295308 19 O 4.596648 3.066283 4.597043 2.399433 3.126802 20 C 4.583129 2.565877 3.967645 2.413363 3.168412 21 O 5.463233 2.937041 4.435646 3.624828 4.333291 22 C 3.967652 3.444111 4.583669 1.510952 2.153209 23 O 4.435869 4.338811 5.463960 2.509242 2.887594 11 12 13 14 15 11 C 0.000000 12 H 1.120927 0.000000 13 H 2.191987 2.506160 0.000000 14 H 3.501757 4.201942 4.814203 0.000000 15 C 2.438649 2.735147 2.192779 3.358372 0.000000 16 H 3.274514 3.295498 2.477192 4.336826 1.093114 17 C 2.833419 3.264306 3.358397 2.192715 1.344065 18 H 3.847059 4.132807 4.336848 2.477117 2.175468 19 O 2.399470 3.126779 4.085971 4.085714 4.608049 20 C 1.510971 2.153367 2.860494 4.380142 3.811867 21 O 2.509081 2.887552 3.107719 5.560909 4.614617 22 C 2.413458 3.168345 4.380518 2.860341 4.195662 23 O 3.624932 4.333222 5.561305 3.107980 5.218729 16 17 18 19 20 16 H 0.000000 17 C 2.175498 0.000000 18 H 2.632183 1.093116 0.000000 19 O 5.569352 4.607873 5.569229 0.000000 20 C 4.628127 4.195396 5.237887 1.398415 0.000000 21 O 5.278151 5.218317 6.283774 2.219060 1.219933 22 C 5.238050 3.811760 4.628033 1.398487 2.286007 23 O 6.284085 4.614781 5.278337 2.218904 3.403869 21 22 23 21 O 0.000000 22 C 3.404023 0.000000 23 O 4.417591 1.219904 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027317 -0.762589 1.405910 2 6 0 1.122569 -1.289604 -0.032815 3 6 0 1.123179 1.289235 -0.033265 4 6 0 1.027857 0.762852 1.405624 5 1 0 0.091202 -1.153032 1.882495 6 1 0 1.895098 -1.151740 1.995887 7 1 0 0.092253 1.154229 1.882452 8 1 0 1.896197 1.151539 1.995043 9 6 0 -0.087943 -0.774732 -0.826020 10 1 0 -0.056508 -1.181811 -1.869952 11 6 0 -0.087659 0.774497 -0.826271 12 1 0 -0.056175 1.181249 -1.870320 13 1 0 1.150899 2.406909 -0.047803 14 1 0 1.149818 -2.407294 -0.047065 15 6 0 2.343146 0.671455 -0.660198 16 1 0 3.133843 1.315270 -1.054152 17 6 0 2.342684 -0.672610 -0.660207 18 1 0 3.133236 -1.316913 -1.053658 19 8 0 -2.146208 0.000357 0.133177 20 6 0 -1.410952 1.143147 -0.196965 21 8 0 -1.948886 2.209170 0.052954 22 6 0 -1.411487 -1.142860 -0.196983 23 8 0 -1.950173 -2.208421 0.053145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961489 0.9032602 0.6744341 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3776204116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.159909322953 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9966 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.02D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=8.10D-07 Max=6.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=8.82D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.34D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.59342 -1.48291 -1.45383 -1.37369 -1.21544 Alpha occ. eigenvalues -- -1.21098 -1.17972 -0.97501 -0.90159 -0.87239 Alpha occ. eigenvalues -- -0.84118 -0.79484 -0.69155 -0.68123 -0.66653 Alpha occ. eigenvalues -- -0.66010 -0.63042 -0.59974 -0.58575 -0.56732 Alpha occ. eigenvalues -- -0.55267 -0.54984 -0.53139 -0.51675 -0.51226 Alpha occ. eigenvalues -- -0.50697 -0.48908 -0.46004 -0.44736 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00600 0.01997 0.03489 0.05509 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10257 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12753 0.13202 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164481 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066970 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066983 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164502 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.902771 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901340 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 0.902743 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901356 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136893 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857644 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136902 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857627 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.877487 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877499 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.163533 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854445 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.163564 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854448 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.249312 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694780 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.255004 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.694776 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254941 Mulliken charges: 1 1 C -0.164481 2 C -0.066970 3 C -0.066983 4 C -0.164502 5 H 0.097229 6 H 0.098660 7 H 0.097257 8 H 0.098644 9 C -0.136893 10 H 0.142356 11 C -0.136902 12 H 0.142373 13 H 0.122513 14 H 0.122501 15 C -0.163533 16 H 0.145555 17 C -0.163564 18 H 0.145552 19 O -0.249312 20 C 0.305220 21 O -0.255004 22 C 0.305224 23 O -0.254941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031408 2 C 0.055531 3 C 0.055530 4 C 0.031399 9 C 0.005463 11 C 0.005471 15 C -0.017979 17 C -0.018012 19 O -0.249312 20 C 0.305220 21 O -0.255004 22 C 0.305224 23 O -0.254941 APT charges: 1 1 C -0.061397 2 C 0.035761 3 C 0.035758 4 C -0.061441 5 H 0.041450 6 H 0.046335 7 H 0.041486 8 H 0.046324 9 C -0.163199 10 H 0.091426 11 C -0.163208 12 H 0.091428 13 H 0.064853 14 H 0.064844 15 C -0.149153 16 H 0.129789 17 C -0.149214 18 H 0.129783 19 O -0.907887 20 C 1.132296 21 O -0.714167 22 C 1.132314 23 O -0.714163 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026388 2 C 0.100605 3 C 0.100611 4 C 0.026369 9 C -0.071773 11 C -0.071780 15 C -0.019364 17 C -0.019432 19 O -0.907887 20 C 1.132296 21 O -0.714167 22 C 1.132314 23 O -0.714163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9894 Y= -0.0019 Z= -1.6552 Tot= 5.2568 N-N= 4.753776204116D+02 E-N=-8.523657141353D+02 KE=-4.740249122168D+01 Exact polarizability: 81.391 0.012 110.532 -10.205 0.002 56.695 Approx polarizability: 55.282 0.015 94.384 -8.915 0.003 39.338 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 --- -1.3782 -0.2771 -0.0027 0.0845 0.9691 2.5605 Low frequencies --- 70.8004 148.8166 168.8222 Diagonal vibrational polarizability: 9.6857749 15.3321657 8.7544750 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 -- 70.8003 148.8166 168.8222 Red. masses -- 5.1766 10.9907 6.0714 Frc consts -- 0.0153 0.1434 0.1020 IR Inten -- 0.1458 4.1143 1.9410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.19 0.07 0.17 0.00 0.06 -0.24 0.00 -0.08 2 6 -0.03 0.03 0.13 0.04 0.00 0.05 -0.05 0.00 -0.07 3 6 0.03 0.03 -0.13 0.04 0.00 0.05 -0.05 0.00 -0.07 4 6 0.07 0.19 -0.07 0.17 0.00 0.06 -0.24 0.00 -0.08 5 1 -0.13 0.32 0.05 0.21 0.01 0.14 -0.30 0.00 -0.20 6 1 -0.14 0.17 0.16 0.23 0.00 -0.02 -0.32 0.00 0.04 7 1 0.13 0.32 -0.05 0.21 -0.01 0.14 -0.30 0.00 -0.20 8 1 0.14 0.17 -0.16 0.23 0.00 -0.02 -0.32 0.00 0.04 9 6 0.02 -0.03 0.02 0.00 0.00 0.12 0.00 0.00 -0.15 10 1 0.12 -0.06 0.03 0.00 0.01 0.11 -0.03 -0.03 -0.13 11 6 -0.02 -0.03 -0.02 0.00 0.00 0.12 0.00 0.00 -0.15 12 1 -0.12 -0.06 -0.03 0.00 -0.02 0.11 -0.03 0.03 -0.13 13 1 0.06 0.03 -0.26 0.04 0.00 0.05 -0.04 0.00 -0.08 14 1 -0.06 0.03 0.26 0.04 0.00 0.05 -0.04 0.00 -0.08 15 6 0.01 -0.06 -0.09 -0.01 0.00 -0.05 0.02 0.00 0.08 16 1 0.01 -0.12 -0.17 -0.04 0.00 -0.12 0.08 0.00 0.18 17 6 -0.01 -0.06 0.09 -0.01 0.00 -0.05 0.02 0.00 0.08 18 1 -0.01 -0.12 0.17 -0.04 0.00 -0.12 0.08 0.00 0.18 19 8 0.00 -0.06 0.00 0.13 0.00 0.39 0.22 0.00 0.35 20 6 0.03 -0.05 0.09 -0.02 0.00 0.06 0.07 0.00 0.02 21 8 0.08 -0.06 0.25 -0.23 0.00 -0.39 0.08 0.01 -0.01 22 6 -0.03 -0.05 -0.09 -0.02 0.00 0.06 0.07 0.00 0.02 23 8 -0.08 -0.06 -0.25 -0.23 0.00 -0.39 0.08 -0.01 -0.01 4 5 6 A A A Frequencies -- 195.9127 267.2624 343.3538 Red. masses -- 3.1551 2.4046 5.6503 Frc consts -- 0.0713 0.1012 0.3925 IR Inten -- 1.4261 0.6742 11.1203 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.01 -0.13 -0.02 -0.02 0.03 0.00 -0.11 2 6 0.07 0.00 0.01 0.05 0.02 -0.03 0.07 0.00 -0.11 3 6 -0.07 0.00 -0.01 -0.05 0.02 0.03 0.07 0.00 -0.11 4 6 -0.16 -0.01 -0.01 0.13 -0.02 0.02 0.03 0.00 -0.11 5 1 0.32 -0.20 0.16 -0.32 0.14 -0.24 0.02 0.00 -0.13 6 1 0.34 0.19 -0.11 -0.35 -0.21 0.16 0.02 0.00 -0.08 7 1 -0.32 -0.20 -0.15 0.32 0.14 0.24 0.02 0.00 -0.13 8 1 -0.34 0.19 0.11 0.35 -0.21 -0.16 0.02 0.00 -0.08 9 6 0.00 -0.09 0.06 0.00 -0.07 0.00 0.01 -0.01 -0.03 10 1 -0.02 -0.16 0.08 -0.03 -0.09 0.01 -0.06 0.01 -0.04 11 6 0.00 -0.09 -0.06 0.00 -0.07 0.00 0.01 0.01 -0.03 12 1 0.02 -0.16 -0.08 0.03 -0.09 -0.01 -0.06 -0.01 -0.04 13 1 -0.16 0.00 -0.01 -0.17 0.02 0.05 0.09 0.00 -0.15 14 1 0.16 0.00 0.01 0.17 0.02 -0.05 0.09 0.00 -0.15 15 6 -0.02 0.08 0.03 -0.02 0.12 -0.01 0.20 0.00 0.12 16 1 -0.05 0.13 0.06 -0.06 0.17 -0.01 0.33 0.00 0.39 17 6 0.02 0.08 -0.03 0.02 0.12 0.01 0.20 0.00 0.12 18 1 0.05 0.13 -0.06 0.06 0.17 0.01 0.33 0.00 0.39 19 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.02 0.00 -0.03 20 6 0.03 -0.02 -0.04 0.02 -0.04 -0.02 -0.01 0.01 0.01 21 8 0.17 0.02 0.05 0.11 0.00 -0.03 -0.26 -0.13 0.10 22 6 -0.03 -0.02 0.04 -0.02 -0.04 0.02 -0.01 -0.01 0.01 23 8 -0.17 0.03 -0.05 -0.11 0.00 0.03 -0.26 0.13 0.10 7 8 9 A A A Frequencies -- 386.4316 404.8620 451.0892 Red. masses -- 3.5930 2.8600 4.6310 Frc consts -- 0.3161 0.2762 0.5552 IR Inten -- 0.1005 5.9759 9.2165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 -0.06 0.11 0.00 -0.04 0.10 0.00 0.09 2 6 -0.08 0.05 -0.07 -0.08 0.00 -0.06 -0.12 0.00 0.07 3 6 0.08 0.05 0.07 -0.08 0.00 -0.06 -0.12 0.00 0.07 4 6 0.00 0.14 0.06 0.11 0.00 -0.04 0.10 0.00 0.09 5 1 0.02 0.13 -0.02 0.22 -0.02 0.14 0.23 -0.02 0.30 6 1 0.04 0.12 -0.14 0.25 0.01 -0.22 0.26 0.02 -0.13 7 1 -0.02 0.13 0.02 0.22 0.02 0.14 0.23 0.02 0.30 8 1 -0.04 0.12 0.14 0.25 -0.01 -0.22 0.26 -0.02 -0.13 9 6 -0.07 -0.02 -0.06 -0.08 0.02 -0.04 0.02 -0.01 -0.16 10 1 -0.09 0.04 -0.08 -0.11 0.00 -0.04 0.20 -0.03 -0.14 11 6 0.07 -0.02 0.06 -0.08 -0.02 -0.04 0.02 0.01 -0.16 12 1 0.09 0.04 0.08 -0.11 0.00 -0.04 0.20 0.03 -0.14 13 1 0.07 0.04 -0.05 -0.13 0.00 -0.10 -0.16 0.00 0.11 14 1 -0.07 0.04 0.05 -0.13 0.00 -0.10 -0.16 0.00 0.11 15 6 0.12 -0.01 0.19 0.02 0.00 0.14 -0.13 0.00 0.04 16 1 0.29 -0.04 0.47 0.16 0.00 0.42 -0.16 0.00 0.00 17 6 -0.12 -0.01 -0.19 0.02 0.00 0.14 -0.13 0.00 0.04 18 1 -0.30 -0.04 -0.47 0.16 0.00 0.42 -0.16 0.00 0.00 19 8 0.00 -0.05 0.00 -0.09 0.00 0.05 0.19 0.00 0.02 20 6 0.05 -0.07 0.04 -0.07 -0.01 0.00 0.04 0.01 -0.17 21 8 0.05 -0.06 -0.05 0.09 0.07 -0.03 -0.06 -0.10 0.08 22 6 -0.05 -0.07 -0.04 -0.07 0.01 0.00 0.04 -0.01 -0.17 23 8 -0.05 -0.06 0.05 0.09 -0.07 -0.03 -0.06 0.10 0.08 10 11 12 A A A Frequencies -- 504.3453 585.6909 629.4629 Red. masses -- 3.7711 4.3107 4.7661 Frc consts -- 0.5652 0.8712 1.1126 IR Inten -- 6.0154 7.6533 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 0.02 0.07 -0.03 0.00 -0.12 0.15 2 6 -0.05 0.03 -0.03 0.16 -0.09 0.01 -0.02 0.00 0.14 3 6 0.05 0.03 0.03 -0.16 -0.09 -0.01 0.02 0.00 -0.14 4 6 -0.03 0.01 0.02 -0.02 0.07 0.03 0.00 -0.12 -0.15 5 1 0.11 -0.05 0.09 -0.08 0.09 -0.20 0.01 -0.08 0.21 6 1 0.14 0.05 -0.15 -0.10 0.09 0.15 0.00 -0.06 0.18 7 1 -0.11 -0.05 -0.09 0.08 0.09 0.20 -0.01 -0.08 -0.21 8 1 -0.14 0.05 0.15 0.10 0.09 -0.15 0.00 -0.06 -0.18 9 6 0.01 0.05 -0.13 0.13 -0.06 -0.06 0.00 -0.08 0.01 10 1 0.14 0.23 -0.19 0.29 -0.01 -0.07 0.26 -0.14 0.03 11 6 -0.01 0.05 0.13 -0.13 -0.06 0.06 0.00 -0.08 -0.01 12 1 -0.14 0.23 0.19 -0.29 -0.01 0.07 -0.26 -0.14 -0.03 13 1 0.09 0.03 0.05 -0.15 -0.08 -0.14 -0.13 0.00 -0.08 14 1 -0.09 0.03 -0.05 0.15 -0.08 0.14 0.13 0.00 0.08 15 6 -0.05 0.01 -0.13 -0.08 -0.10 0.12 0.13 0.13 0.01 16 1 -0.17 -0.02 -0.40 -0.07 0.02 0.34 0.28 0.06 0.23 17 6 0.05 0.01 0.13 0.08 -0.10 -0.12 -0.13 0.13 -0.01 18 1 0.17 -0.02 0.40 0.07 0.02 -0.34 -0.28 0.06 -0.23 19 8 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 20 6 0.02 -0.09 0.19 -0.11 0.02 0.14 0.11 0.04 0.22 21 8 0.10 0.02 -0.11 -0.01 0.13 -0.02 -0.07 0.01 -0.04 22 6 -0.02 -0.09 -0.19 0.11 0.02 -0.14 -0.11 0.04 -0.22 23 8 -0.10 0.02 0.11 0.01 0.13 0.02 0.07 0.01 0.04 13 14 15 A A A Frequencies -- 651.6455 652.7781 692.2557 Red. masses -- 4.8658 7.2659 12.0559 Frc consts -- 1.2174 1.8242 3.4039 IR Inten -- 5.6125 10.3117 1.7072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.12 0.02 0.02 0.13 0.01 0.01 0.04 2 6 0.01 -0.06 -0.09 0.08 0.22 0.05 0.03 0.09 0.00 3 6 -0.01 -0.06 0.09 0.08 -0.22 0.05 0.03 -0.09 0.00 4 6 -0.01 0.10 0.12 0.02 -0.02 0.14 0.01 -0.01 0.04 5 1 0.03 0.06 -0.12 -0.08 0.01 -0.06 -0.06 0.02 -0.07 6 1 0.06 0.10 -0.19 -0.11 -0.09 0.23 -0.07 -0.06 0.10 7 1 -0.03 0.06 0.12 -0.08 -0.01 -0.06 -0.06 -0.02 -0.07 8 1 -0.06 0.10 0.18 -0.11 0.10 0.23 -0.07 0.06 0.10 9 6 -0.09 -0.20 -0.07 -0.04 0.04 -0.09 -0.10 -0.06 0.05 10 1 -0.18 -0.25 -0.04 0.17 -0.09 -0.03 0.10 0.12 -0.01 11 6 0.09 -0.20 0.07 -0.04 -0.04 -0.08 -0.10 0.06 0.05 12 1 0.18 -0.25 0.04 0.17 0.08 -0.02 0.10 -0.12 -0.01 13 1 -0.13 -0.05 -0.04 0.09 -0.21 0.06 0.09 -0.09 0.01 14 1 0.13 -0.06 0.04 0.09 0.21 0.07 0.09 0.09 0.01 15 6 -0.07 0.00 -0.05 0.19 0.00 -0.08 0.08 0.00 -0.03 16 1 -0.25 0.07 -0.29 0.02 0.13 -0.19 0.07 0.06 0.05 17 6 0.07 0.00 0.05 0.19 0.00 -0.08 0.08 0.00 -0.03 18 1 0.25 0.07 0.29 0.03 -0.13 -0.19 0.08 -0.06 0.05 19 8 0.00 0.16 0.00 -0.18 0.00 0.21 0.33 0.00 -0.08 20 6 0.17 0.10 0.07 -0.20 -0.09 -0.22 -0.11 0.36 -0.13 21 8 -0.11 -0.03 0.02 0.04 -0.04 0.05 -0.10 0.39 0.09 22 6 -0.17 0.10 -0.06 -0.20 0.09 -0.23 -0.11 -0.36 -0.13 23 8 0.11 -0.03 -0.02 0.04 0.04 0.05 -0.10 -0.39 0.09 16 17 18 A A A Frequencies -- 733.5575 805.1277 826.2697 Red. masses -- 5.1030 5.1752 1.3178 Frc consts -- 1.6179 1.9766 0.5301 IR Inten -- 7.1785 6.6329 26.1975 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.12 0.06 -0.01 0.02 -0.06 0.00 -0.04 2 6 0.06 -0.25 0.02 0.11 0.04 0.01 0.02 -0.02 0.01 3 6 0.06 0.25 0.02 -0.11 0.04 -0.01 0.02 0.02 0.01 4 6 0.05 0.02 -0.12 -0.06 -0.01 -0.02 -0.06 0.00 -0.04 5 1 -0.11 0.16 -0.25 -0.09 -0.03 -0.27 0.16 -0.20 0.19 6 1 -0.12 -0.02 0.11 -0.13 0.01 0.29 0.19 0.23 -0.22 7 1 -0.11 -0.16 -0.25 0.09 -0.03 0.27 0.16 0.20 0.19 8 1 -0.12 0.03 0.11 0.13 0.01 -0.29 0.19 -0.23 -0.22 9 6 0.06 -0.02 0.13 -0.03 0.18 0.16 0.01 0.00 0.00 10 1 0.24 0.17 0.05 0.06 0.18 0.15 0.01 0.01 0.00 11 6 0.06 0.02 0.13 0.03 0.18 -0.16 0.01 0.00 0.00 12 1 0.24 -0.17 0.05 -0.06 0.18 -0.15 0.01 -0.01 0.00 13 1 0.11 0.24 -0.01 0.08 0.04 0.07 0.05 0.02 -0.02 14 1 0.11 -0.24 -0.01 -0.08 0.04 -0.07 0.05 -0.02 -0.02 15 6 -0.08 0.01 0.05 -0.14 -0.09 0.07 0.05 0.00 0.06 16 1 0.04 -0.16 0.01 -0.20 0.05 0.14 -0.20 0.00 -0.45 17 6 -0.08 -0.01 0.05 0.14 -0.09 -0.07 0.05 0.00 0.06 18 1 0.04 0.16 0.01 0.20 0.05 -0.14 -0.20 0.00 -0.45 19 8 -0.03 0.00 0.12 0.00 0.06 0.00 -0.02 0.00 0.01 20 6 -0.12 -0.02 -0.20 0.22 -0.02 0.08 -0.02 0.01 -0.01 21 8 0.03 0.00 0.04 0.02 -0.12 -0.05 -0.01 0.02 0.01 22 6 -0.12 0.02 -0.20 -0.22 -0.02 -0.08 -0.02 -0.01 -0.01 23 8 0.03 0.00 0.04 -0.02 -0.12 0.05 -0.01 -0.02 0.01 19 20 21 A A A Frequencies -- 853.5715 961.0089 971.6381 Red. masses -- 1.5191 2.8243 1.6979 Frc consts -- 0.6521 1.5368 0.9444 IR Inten -- 21.0012 15.3809 0.4706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.00 0.03 2 6 0.00 0.01 0.00 -0.08 0.10 -0.04 0.01 -0.02 0.00 3 6 0.00 -0.01 0.00 -0.08 -0.10 -0.04 -0.01 -0.02 0.00 4 6 -0.08 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 -0.03 5 1 0.15 -0.26 0.20 -0.05 0.09 -0.06 0.03 0.04 0.16 6 1 0.17 0.25 -0.18 -0.04 -0.16 -0.10 0.04 0.05 -0.04 7 1 0.15 0.26 0.20 -0.05 -0.09 -0.06 -0.03 0.04 -0.16 8 1 0.17 -0.25 -0.18 -0.04 0.16 -0.10 -0.04 0.05 0.04 9 6 0.02 0.00 0.07 -0.03 0.10 0.18 -0.01 0.00 -0.07 10 1 0.07 0.07 0.04 0.02 0.35 0.06 -0.09 0.14 -0.11 11 6 0.02 0.00 0.07 -0.03 -0.10 0.18 0.01 0.00 0.07 12 1 0.07 -0.07 0.04 0.02 -0.35 0.06 0.09 0.14 0.11 13 1 0.07 -0.01 0.03 -0.30 -0.09 -0.27 0.00 -0.02 0.01 14 1 0.07 0.01 0.03 -0.30 0.09 -0.27 0.00 -0.02 -0.01 15 6 -0.01 0.00 -0.09 0.03 0.00 0.03 -0.10 0.00 -0.11 16 1 0.22 0.02 0.40 -0.18 0.15 -0.13 0.18 0.09 0.59 17 6 -0.01 0.00 -0.09 0.03 0.00 0.03 0.10 0.00 0.11 18 1 0.22 -0.02 0.40 -0.18 -0.15 -0.13 -0.18 0.09 -0.59 19 8 0.01 0.00 0.01 0.10 0.00 -0.02 0.00 0.04 0.00 20 6 -0.01 -0.01 -0.04 0.02 -0.02 -0.06 0.02 0.00 -0.03 21 8 0.01 -0.02 0.00 0.03 -0.06 0.00 0.01 -0.02 0.00 22 6 -0.01 0.01 -0.04 0.02 0.02 -0.06 -0.02 0.00 0.03 23 8 0.01 0.02 0.00 0.03 0.06 0.00 -0.01 -0.02 0.00 22 23 24 A A A Frequencies -- 993.7637 1020.8630 1028.9610 Red. masses -- 1.9626 5.0611 1.5982 Frc consts -- 1.1419 3.1076 0.9970 IR Inten -- 0.6957 0.0745 0.1565 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.11 0.00 -0.08 0.12 0.12 0.00 -0.01 2 6 0.01 -0.10 -0.01 0.01 0.30 0.01 0.02 0.02 0.00 3 6 -0.01 -0.10 0.01 -0.01 0.30 -0.01 -0.02 0.02 0.00 4 6 -0.02 0.01 -0.11 0.00 -0.08 -0.12 -0.12 0.00 0.01 5 1 -0.02 0.12 0.12 0.03 -0.19 0.09 -0.08 -0.12 -0.44 6 1 -0.04 0.17 0.29 -0.04 -0.17 0.11 -0.13 0.06 0.36 7 1 0.02 0.12 -0.12 -0.03 -0.19 -0.09 0.08 -0.12 0.44 8 1 0.04 0.17 -0.29 0.04 -0.17 -0.11 0.13 0.06 -0.36 9 6 -0.03 0.02 -0.09 -0.02 -0.10 -0.16 -0.02 -0.01 -0.05 10 1 -0.17 0.31 -0.20 -0.06 -0.23 -0.10 -0.05 0.04 -0.07 11 6 0.03 0.02 0.09 0.02 -0.10 0.16 0.02 -0.01 0.05 12 1 0.17 0.31 0.20 0.06 -0.23 0.10 0.05 0.04 0.07 13 1 -0.02 -0.08 0.02 0.02 0.28 -0.17 0.00 0.01 0.01 14 1 0.02 -0.08 -0.02 -0.02 0.28 0.17 0.00 0.01 -0.01 15 6 0.02 0.02 0.08 -0.12 -0.11 0.11 0.05 0.00 -0.07 16 1 -0.25 0.19 -0.21 -0.16 -0.16 -0.08 0.25 -0.18 0.02 17 6 -0.02 0.02 -0.08 0.12 -0.11 -0.11 -0.05 0.00 0.07 18 1 0.25 0.19 0.21 0.16 -0.16 0.08 -0.25 -0.18 -0.02 19 8 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 20 6 0.01 0.00 -0.04 -0.01 0.01 -0.04 0.00 0.00 -0.02 21 8 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 6 -0.01 0.00 0.04 0.01 0.01 0.04 0.00 0.00 0.02 23 8 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1036.8308 1083.2659 1087.0574 Red. masses -- 1.9611 1.8082 1.7803 Frc consts -- 1.2421 1.2502 1.2395 IR Inten -- 1.1386 4.9942 6.8126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.14 -0.03 -0.01 -0.06 -0.01 -0.02 0.01 2 6 0.03 -0.06 -0.07 0.02 0.00 0.04 -0.01 -0.03 0.01 3 6 0.03 0.06 -0.07 -0.02 0.00 -0.04 -0.01 0.03 0.01 4 6 -0.01 0.11 0.14 0.03 -0.01 0.06 -0.01 0.02 0.01 5 1 0.02 -0.21 0.08 0.03 -0.10 -0.03 0.00 0.03 0.06 6 1 -0.01 -0.09 0.13 0.04 -0.06 -0.17 0.00 -0.03 -0.01 7 1 0.02 0.21 0.08 -0.03 -0.10 0.03 0.00 -0.03 0.06 8 1 -0.01 0.09 0.13 -0.04 -0.06 0.17 0.00 0.03 -0.01 9 6 -0.02 0.02 -0.02 0.07 0.01 -0.05 0.09 0.09 -0.05 10 1 -0.21 0.14 -0.07 0.49 0.27 -0.12 0.42 0.24 -0.10 11 6 -0.02 -0.02 -0.01 -0.07 0.01 0.05 0.09 -0.09 -0.05 12 1 -0.21 -0.14 -0.07 -0.49 0.28 0.12 0.42 -0.24 -0.10 13 1 0.07 0.05 -0.51 -0.15 0.00 -0.21 -0.46 0.04 -0.07 14 1 0.07 -0.05 -0.51 0.15 0.00 0.21 -0.46 -0.04 -0.07 15 6 0.00 -0.01 0.00 0.04 0.01 0.01 0.02 0.02 -0.03 16 1 0.10 -0.17 -0.08 0.05 -0.09 -0.11 0.06 0.01 0.01 17 6 0.00 0.01 0.00 -0.04 0.01 -0.01 0.02 -0.02 -0.03 18 1 0.10 0.17 -0.08 -0.05 -0.09 0.11 0.06 -0.01 0.01 19 8 0.01 0.00 0.00 0.00 0.12 0.00 -0.08 0.00 0.03 20 6 0.00 0.00 -0.01 0.03 -0.01 -0.07 0.01 0.03 0.04 21 8 0.00 0.00 0.00 0.02 -0.06 0.00 -0.03 0.05 0.01 22 6 0.00 0.00 -0.01 -0.03 -0.01 0.07 0.01 -0.03 0.04 23 8 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.03 -0.05 0.01 28 29 30 A A A Frequencies -- 1121.7176 1124.7084 1131.8683 Red. masses -- 1.3902 1.1544 1.1915 Frc consts -- 1.0306 0.8604 0.8994 IR Inten -- 4.0557 2.3212 0.1175 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.04 0.03 0.03 -0.01 -0.05 0.00 0.01 2 6 0.01 0.07 0.01 0.03 0.01 0.00 0.05 0.02 -0.01 3 6 0.01 -0.07 0.01 0.03 -0.01 0.00 -0.05 0.02 0.01 4 6 0.02 0.04 -0.04 0.03 -0.03 -0.01 0.05 0.00 -0.01 5 1 0.01 -0.19 -0.19 0.03 -0.31 -0.27 0.04 -0.10 0.08 6 1 0.01 0.06 0.03 0.00 0.36 0.26 0.05 0.15 -0.03 7 1 0.01 0.19 -0.19 0.03 0.31 -0.27 -0.04 -0.10 -0.08 8 1 0.01 -0.06 0.03 0.00 -0.36 0.26 -0.05 0.15 0.03 9 6 0.02 0.01 0.00 -0.03 0.04 0.00 -0.01 0.02 0.02 10 1 0.36 -0.13 0.06 -0.08 -0.01 0.01 -0.22 0.12 -0.03 11 6 0.02 -0.01 0.00 -0.03 -0.04 0.00 0.01 0.02 -0.02 12 1 0.36 0.13 0.06 -0.08 0.01 0.01 0.22 0.12 0.03 13 1 0.28 -0.07 -0.34 -0.27 -0.01 0.07 -0.52 0.03 0.13 14 1 0.28 0.07 -0.34 -0.27 0.01 0.07 0.52 0.03 -0.13 15 6 -0.07 -0.02 0.03 -0.02 0.01 0.02 0.02 -0.03 0.00 16 1 -0.17 0.13 0.09 0.08 -0.16 -0.04 0.15 -0.25 -0.09 17 6 -0.07 0.02 0.03 -0.02 -0.01 0.02 -0.02 -0.03 0.00 18 1 -0.17 -0.13 0.09 0.08 0.16 -0.04 -0.15 -0.25 0.09 19 8 -0.03 0.00 0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 20 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 21 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1148.7554 1154.7624 1167.2273 Red. masses -- 1.1680 1.1614 1.1189 Frc consts -- 0.9081 0.9125 0.8982 IR Inten -- 0.5524 2.3599 1.2518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 -0.02 -0.02 -0.03 0.01 -0.01 0.01 2 6 0.01 0.03 -0.02 0.01 -0.01 0.05 -0.01 -0.05 0.01 3 6 0.01 -0.03 -0.02 -0.01 -0.01 -0.05 -0.01 0.05 0.01 4 6 0.01 -0.04 0.01 0.02 -0.02 0.03 0.01 0.01 0.01 5 1 0.00 -0.01 -0.04 0.03 -0.23 -0.10 0.01 -0.08 -0.05 6 1 0.01 0.02 0.00 0.01 -0.01 -0.05 -0.02 0.14 0.16 7 1 0.00 0.01 -0.04 -0.03 -0.23 0.10 0.01 0.08 -0.05 8 1 0.01 -0.02 0.00 -0.01 -0.01 0.05 -0.02 -0.14 0.16 9 6 0.00 0.01 -0.02 -0.03 0.02 0.00 0.00 -0.02 -0.02 10 1 0.01 0.55 -0.23 -0.29 0.10 -0.03 -0.15 0.17 -0.09 11 6 0.00 -0.01 -0.02 0.03 0.02 0.00 0.00 0.02 -0.02 12 1 0.01 -0.55 -0.23 0.29 0.10 0.03 -0.15 -0.17 -0.09 13 1 0.31 -0.04 0.17 -0.01 -0.01 -0.56 0.00 0.05 0.03 14 1 0.31 0.04 0.17 0.01 -0.01 0.56 0.00 -0.05 0.03 15 6 -0.04 -0.01 0.03 0.00 0.01 0.00 0.03 0.01 -0.02 16 1 0.02 -0.12 -0.03 -0.07 0.11 0.03 -0.30 0.52 0.15 17 6 -0.04 0.01 0.03 0.00 0.01 0.00 0.03 -0.01 -0.02 18 1 0.02 0.12 -0.03 0.07 0.11 -0.03 -0.30 -0.52 0.15 19 8 -0.03 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 20 6 0.02 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1171.5513 1218.7546 1241.5482 Red. masses -- 1.1813 1.1806 2.2759 Frc consts -- 0.9553 1.0332 2.0669 IR Inten -- 0.1826 1.2671 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.00 0.06 -0.02 -0.01 0.04 -0.01 2 6 -0.01 0.00 -0.01 0.00 -0.01 0.04 0.06 0.04 0.01 3 6 0.01 0.00 0.01 0.00 0.01 0.04 0.06 -0.04 0.01 4 6 0.09 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.04 -0.01 5 1 0.05 -0.41 -0.09 0.00 0.38 0.25 -0.02 0.09 0.02 6 1 0.03 0.46 0.13 -0.02 0.35 0.21 0.04 -0.04 -0.13 7 1 -0.05 -0.41 0.09 0.00 -0.38 0.25 -0.02 -0.09 0.02 8 1 -0.03 0.46 -0.13 -0.02 -0.35 0.21 0.04 0.04 -0.13 9 6 0.00 0.00 -0.01 -0.04 0.03 -0.01 0.15 0.13 -0.01 10 1 0.13 -0.11 0.04 0.02 0.02 -0.01 -0.61 -0.12 0.06 11 6 0.00 0.00 0.01 -0.04 -0.03 -0.01 0.15 -0.13 -0.01 12 1 -0.13 -0.11 -0.04 0.02 -0.02 -0.01 -0.61 0.12 0.05 13 1 0.19 -0.01 0.12 0.09 -0.01 -0.33 0.03 -0.04 -0.07 14 1 -0.19 -0.01 -0.12 0.09 0.01 -0.33 0.03 0.04 -0.07 15 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.07 -0.01 0.02 16 1 -0.04 0.06 0.02 0.04 -0.03 0.01 -0.10 0.06 0.09 17 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.07 0.01 0.02 18 1 0.04 0.07 -0.02 0.04 0.03 0.01 -0.10 -0.06 0.09 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.02 22 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.04 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.02 37 38 39 A A A Frequencies -- 1256.3403 1285.2712 1302.4969 Red. masses -- 1.9811 1.5840 2.7885 Frc consts -- 1.8423 1.5417 2.7872 IR Inten -- 130.6785 63.7940 178.8275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.02 0.00 0.01 0.01 0.02 0.01 2 6 0.08 -0.01 -0.01 0.04 0.02 -0.01 -0.09 0.04 0.02 3 6 -0.08 -0.01 0.01 -0.04 0.02 0.01 0.09 0.04 -0.01 4 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.02 -0.01 5 1 0.01 0.02 0.07 0.01 -0.02 0.03 0.00 -0.17 -0.15 6 1 0.03 -0.01 -0.06 0.01 -0.01 -0.04 -0.03 -0.08 0.01 7 1 -0.01 0.02 -0.07 -0.01 -0.02 -0.03 0.00 -0.17 0.16 8 1 -0.03 -0.01 0.06 -0.01 -0.01 0.04 0.03 -0.07 -0.01 9 6 0.09 0.02 -0.01 0.00 -0.10 0.07 -0.03 -0.08 0.11 10 1 -0.43 -0.16 0.04 -0.01 0.49 -0.17 -0.10 0.41 -0.11 11 6 -0.09 0.02 0.01 0.00 -0.10 -0.07 0.02 -0.09 -0.11 12 1 0.42 -0.16 -0.04 0.01 0.49 0.17 0.09 0.40 0.11 13 1 0.39 -0.02 -0.05 0.36 0.01 0.05 -0.10 0.04 0.16 14 1 -0.39 -0.02 0.05 -0.36 0.01 -0.05 0.10 0.04 -0.16 15 6 0.02 0.04 0.01 -0.03 0.03 0.02 0.01 -0.04 -0.02 16 1 0.17 -0.22 -0.10 0.14 -0.22 -0.07 -0.20 0.30 0.12 17 6 -0.02 0.04 -0.01 0.03 0.03 -0.02 -0.01 -0.04 0.01 18 1 -0.17 -0.22 0.10 -0.14 -0.22 0.07 0.20 0.30 -0.12 19 8 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 0.18 0.00 20 6 -0.04 -0.07 0.05 0.03 0.04 -0.01 -0.11 -0.10 0.06 21 8 0.01 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 22 6 0.04 -0.07 -0.05 -0.03 0.04 0.01 0.11 -0.10 -0.06 23 8 -0.01 -0.03 0.01 0.01 0.02 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1304.2539 1315.9640 1339.7160 Red. masses -- 6.6261 2.2278 2.6975 Frc consts -- 6.6410 2.2730 2.8526 IR Inten -- 5.8499 10.6837 2.6365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.25 -0.16 -0.01 0.03 -0.06 0.00 0.05 0.06 2 6 0.10 -0.01 0.30 0.07 0.01 0.19 0.00 -0.08 -0.10 3 6 0.09 0.01 0.30 -0.07 0.01 -0.19 0.00 0.08 -0.10 4 6 -0.01 0.25 -0.16 0.01 0.03 0.06 0.00 -0.05 0.06 5 1 0.02 -0.06 0.03 0.02 -0.11 -0.09 0.03 -0.03 0.06 6 1 0.02 -0.25 -0.18 0.02 -0.17 -0.20 -0.03 -0.05 0.03 7 1 0.02 0.07 0.03 -0.02 -0.11 0.09 0.03 0.03 0.06 8 1 0.02 0.25 -0.18 -0.02 -0.17 0.20 -0.03 0.05 0.03 9 6 -0.17 0.18 -0.09 -0.02 0.00 -0.07 -0.07 0.21 -0.01 10 1 -0.17 0.20 -0.08 -0.22 0.01 -0.05 0.31 -0.24 0.16 11 6 -0.17 -0.17 -0.08 0.02 0.00 0.07 -0.07 -0.21 -0.01 12 1 -0.17 -0.22 -0.09 0.22 0.01 0.05 0.31 0.24 0.16 13 1 0.12 0.01 0.14 0.10 0.01 0.50 0.34 0.06 0.32 14 1 0.12 -0.01 0.15 -0.10 0.01 -0.50 0.34 -0.06 0.32 15 6 0.02 0.00 -0.04 0.04 -0.03 0.01 0.01 0.01 0.01 16 1 0.13 -0.05 0.10 -0.11 0.16 0.02 -0.08 0.12 0.00 17 6 0.02 0.00 -0.04 -0.04 -0.03 -0.01 0.01 -0.01 0.01 18 1 0.12 0.04 0.11 0.11 0.16 -0.02 -0.08 -0.12 0.00 19 8 0.07 0.00 -0.04 0.00 -0.03 0.00 0.06 0.00 -0.03 20 6 -0.01 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.02 21 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.02 0.02 -0.02 0.02 0.01 -0.03 0.01 0.02 23 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1354.5897 1362.5573 1390.2761 Red. masses -- 2.7531 3.3033 1.9406 Frc consts -- 2.9764 3.6133 2.2100 IR Inten -- 3.1222 64.3758 23.5693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 0.05 0.00 0.07 0.12 0.02 -0.10 -0.07 2 6 0.20 -0.03 0.01 -0.02 0.02 -0.10 -0.07 0.04 0.04 3 6 0.20 0.03 0.01 0.02 0.02 0.10 0.07 0.04 -0.04 4 6 -0.03 -0.13 0.04 0.00 0.08 -0.13 -0.02 -0.10 0.07 5 1 -0.03 0.00 -0.06 -0.01 -0.29 -0.21 -0.17 0.38 -0.06 6 1 0.10 -0.22 -0.36 0.02 -0.29 -0.18 0.15 0.43 0.06 7 1 -0.03 0.00 -0.06 0.01 -0.29 0.21 0.18 0.38 0.06 8 1 0.10 0.22 -0.36 -0.02 -0.30 0.18 -0.15 0.43 -0.06 9 6 -0.11 -0.03 -0.02 0.21 -0.01 0.01 0.12 -0.02 0.01 10 1 0.12 0.06 -0.04 -0.19 0.00 -0.01 -0.22 0.08 -0.04 11 6 -0.11 0.03 -0.02 -0.21 -0.01 -0.01 -0.12 -0.02 -0.01 12 1 0.12 -0.06 -0.04 0.18 -0.01 0.01 0.22 0.08 0.04 13 1 -0.31 0.03 -0.23 -0.06 0.01 0.03 -0.07 0.04 0.01 14 1 -0.31 -0.03 -0.23 0.06 0.01 -0.03 0.07 0.04 -0.01 15 6 -0.06 0.01 0.02 0.10 -0.05 -0.05 0.00 -0.01 0.01 16 1 -0.14 0.17 0.11 -0.13 0.29 0.07 -0.07 0.09 0.03 17 6 -0.06 -0.01 0.02 -0.10 -0.05 0.05 0.00 -0.01 -0.01 18 1 -0.14 -0.17 0.11 0.14 0.29 -0.07 0.07 0.09 -0.03 19 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.02 0.00 20 6 0.01 0.00 0.00 0.09 0.06 -0.02 0.03 0.02 -0.01 21 8 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 0.01 0.00 0.00 -0.09 0.06 0.02 -0.03 0.02 0.01 23 8 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 1391.5068 1404.2462 1417.5265 Red. masses -- 2.2359 1.5535 1.2101 Frc consts -- 2.5508 1.8049 1.4326 IR Inten -- 5.2965 0.0510 12.0652 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.03 0.02 0.04 -0.07 0.00 -0.07 0.05 2 6 -0.11 -0.06 0.10 -0.08 -0.02 0.03 0.00 0.00 -0.02 3 6 -0.11 0.06 0.10 0.08 -0.02 -0.03 0.00 0.00 -0.02 4 6 0.01 -0.12 0.03 -0.02 0.04 0.07 0.00 0.06 0.05 5 1 -0.10 -0.19 -0.41 0.27 -0.21 0.29 -0.29 0.28 -0.28 6 1 0.11 -0.09 -0.24 -0.33 -0.17 0.33 0.32 0.29 -0.23 7 1 -0.10 0.19 -0.41 -0.27 -0.21 -0.29 -0.29 -0.28 -0.29 8 1 0.11 0.09 -0.24 0.33 -0.17 -0.33 0.32 -0.29 -0.23 9 6 0.03 0.02 -0.02 0.07 0.00 0.00 -0.02 0.01 0.00 10 1 -0.06 0.03 -0.03 -0.11 0.00 -0.01 0.01 -0.02 0.01 11 6 0.03 -0.02 -0.02 -0.07 0.00 0.00 -0.02 -0.01 0.00 12 1 -0.06 -0.03 -0.03 0.11 0.00 0.01 0.01 0.02 0.01 13 1 0.18 0.04 -0.31 -0.08 -0.02 0.06 0.01 0.00 0.08 14 1 0.18 -0.04 -0.31 0.08 -0.02 -0.06 0.01 0.00 0.08 15 6 0.07 0.01 -0.04 -0.05 0.03 0.03 0.00 0.00 0.00 16 1 0.11 -0.05 -0.04 0.03 -0.09 -0.02 0.00 0.01 0.00 17 6 0.07 -0.01 -0.04 0.05 0.03 -0.03 0.00 0.00 0.00 18 1 0.11 0.05 -0.04 -0.03 -0.09 0.02 0.00 -0.01 0.00 19 8 0.05 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.01 20 6 -0.05 -0.03 0.03 0.02 0.01 0.00 0.03 0.02 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.05 0.03 0.03 -0.02 0.01 0.00 0.03 -0.02 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1418.8667 1419.4950 1812.3197 Red. masses -- 2.2001 7.0452 8.4146 Frc consts -- 2.6097 8.3639 16.2837 IR Inten -- 2.2513 137.2207 0.0228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.08 -0.01 -0.08 0.01 0.00 -0.01 -0.01 2 6 0.11 0.06 -0.06 0.08 0.06 -0.05 0.01 0.05 -0.01 3 6 -0.11 0.06 0.06 0.07 -0.06 -0.05 0.01 -0.05 -0.01 4 6 0.01 -0.03 0.08 -0.01 0.07 0.01 0.00 0.01 -0.01 5 1 0.18 0.11 0.42 -0.10 0.25 0.05 0.01 0.01 0.02 6 1 -0.18 0.04 0.26 0.12 0.18 -0.03 0.00 0.01 0.01 7 1 -0.18 0.12 -0.42 -0.10 -0.24 0.04 0.01 -0.01 0.02 8 1 0.18 0.05 -0.26 0.12 -0.18 -0.04 0.00 -0.01 0.01 9 6 -0.02 -0.01 0.01 0.12 -0.05 -0.04 0.01 -0.01 0.00 10 1 0.04 0.05 -0.01 0.14 0.21 -0.11 0.00 0.01 0.00 11 6 0.02 -0.02 -0.01 0.12 0.05 -0.04 0.01 0.01 0.00 12 1 -0.04 0.05 0.01 0.14 -0.21 -0.11 0.00 -0.01 0.00 13 1 0.11 0.05 -0.08 -0.17 -0.04 0.07 0.19 -0.01 -0.10 14 1 -0.11 0.05 0.08 -0.18 0.04 0.07 0.19 0.01 -0.10 15 6 0.13 -0.07 -0.07 -0.05 -0.01 0.02 -0.05 0.58 0.03 16 1 -0.12 0.28 0.06 -0.07 0.02 0.04 0.28 0.13 -0.14 17 6 -0.13 -0.07 0.07 -0.06 0.01 0.02 -0.05 -0.58 0.03 18 1 0.12 0.28 -0.06 -0.07 -0.01 0.04 0.28 -0.13 -0.14 19 8 0.00 0.00 0.00 0.26 0.00 -0.12 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.33 -0.21 0.15 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 -0.33 0.21 0.15 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2096.0666 2172.7378 3022.3225 Red. masses -- 13.1952 13.0430 1.0901 Frc consts -- 34.1567 36.2779 5.8666 IR Inten -- 552.9068 100.6713 0.0012 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 -0.06 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 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 0.06 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.44 0.19 -0.24 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.16 0.25 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.44 0.19 0.24 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.16 -0.25 9 6 -0.04 -0.04 0.02 -0.06 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 0.01 11 6 0.04 -0.04 -0.02 -0.06 0.00 0.03 0.00 0.00 0.00 12 1 0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 6 -0.30 0.48 0.14 0.26 -0.53 -0.12 0.00 0.00 0.00 21 8 0.17 -0.34 -0.08 -0.16 0.32 0.07 0.00 0.00 0.00 22 6 0.30 0.48 -0.14 0.26 0.53 -0.12 0.00 0.00 0.00 23 8 -0.17 -0.34 0.08 -0.16 -0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3044.5723 3056.9218 3064.7778 Red. masses -- 1.0968 1.0724 1.0727 Frc consts -- 5.9901 5.9043 5.9363 IR Inten -- 9.4224 9.6445 55.2340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.45 0.20 -0.25 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 0.32 -0.16 0.24 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.46 -0.20 -0.25 0.00 0.00 0.00 -0.01 0.01 0.01 8 1 0.32 0.16 0.24 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.02 -0.05 10 1 0.00 0.01 0.02 -0.02 0.25 0.66 -0.02 0.26 0.65 11 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.05 12 1 0.00 -0.01 0.02 0.02 0.25 -0.66 -0.02 -0.26 0.66 13 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 14 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3085.4024 3086.5858 3102.6753 Red. masses -- 1.0737 1.0744 1.0483 Frc consts -- 6.0223 6.0310 5.9459 IR Inten -- 34.6655 1.3211 5.7688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.04 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.01 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.03 5 1 -0.02 -0.01 0.01 0.04 0.02 -0.02 -0.38 -0.14 0.18 6 1 0.02 -0.01 0.01 -0.05 0.02 -0.03 0.44 -0.19 0.29 7 1 0.02 -0.01 -0.01 0.04 -0.02 -0.02 -0.36 0.14 0.17 8 1 -0.02 -0.01 -0.01 -0.05 -0.02 -0.03 0.43 0.18 0.28 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 -0.02 -0.05 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.02 0.00 0.02 -0.05 0.00 0.00 -0.01 13 1 0.02 0.70 -0.01 0.02 0.70 -0.01 0.00 0.08 0.00 14 1 -0.02 0.70 0.01 0.02 -0.70 -0.01 0.00 -0.08 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3105.0951 3223.3027 3235.5218 Red. masses -- 1.0514 1.0778 1.0914 Frc consts -- 5.9725 6.5977 6.7315 IR Inten -- 3.4720 45.5249 37.4982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 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 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.42 0.18 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.39 0.15 0.19 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.44 0.18 0.28 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 14 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.04 0.04 -0.02 -0.04 -0.04 0.02 16 1 0.00 0.00 0.00 -0.51 -0.42 0.25 0.51 0.42 -0.25 17 6 0.00 0.00 0.00 -0.04 0.04 0.02 -0.04 0.04 0.02 18 1 0.00 0.00 0.00 0.51 -0.42 -0.25 0.51 -0.42 -0.25 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.387221998.030212675.93390 X 0.99999 0.00000 0.00422 Y 0.00000 1.00000 0.00000 Z -0.00422 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06221 0.04335 0.03237 Rotational constants (GHZ): 1.29615 0.90326 0.67443 Zero-point vibrational energy 503076.0 (Joules/Mol) 120.23806 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.87 214.11 242.90 281.87 384.53 (Kelvin) 494.01 555.99 582.51 649.02 725.64 842.68 905.66 937.57 939.20 996.00 1055.42 1158.40 1188.82 1228.10 1382.68 1397.97 1429.80 1468.79 1480.44 1491.77 1558.58 1564.03 1613.90 1618.20 1628.50 1652.80 1661.44 1679.38 1685.60 1753.51 1786.31 1807.59 1849.22 1874.00 1876.53 1893.38 1927.55 1948.95 1960.41 2000.29 2002.07 2020.39 2039.50 2041.43 2042.33 2607.52 3015.77 3126.08 4348.44 4380.45 4398.22 4409.53 4439.20 4440.90 4464.05 4467.53 4637.61 4655.19 Zero-point correction= 0.191612 (Hartree/Particle) Thermal correction to Energy= 0.200589 Thermal correction to Enthalpy= 0.201534 Thermal correction to Gibbs Free Energy= 0.157027 Sum of electronic and zero-point Energies= 0.031702 Sum of electronic and thermal Energies= 0.040680 Sum of electronic and thermal Enthalpies= 0.041624 Sum of electronic and thermal Free Energies= -0.002883 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.872 36.457 93.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.388 Vibrational 124.094 30.495 21.847 Vibration 1 0.598 1.968 4.131 Vibration 2 0.618 1.904 2.687 Vibration 3 0.625 1.881 2.449 Vibration 4 0.636 1.846 2.171 Vibration 5 0.672 1.733 1.614 Vibration 6 0.722 1.589 1.197 Vibration 7 0.755 1.499 1.014 Vibration 8 0.770 1.460 0.945 Vibration 9 0.810 1.358 0.792 Vibration 10 0.860 1.240 0.647 Vibration 11 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.592884D-72 -72.227030 -166.308883 Total V=0 0.809047D+16 15.907974 36.629463 Vib (Bot) 0.649964D-86 -86.187111 -198.453157 Vib (Bot) 1 0.291271D+01 0.464297 1.069082 Vib (Bot) 2 0.136301D+01 0.134498 0.309693 Vib (Bot) 3 0.119417D+01 0.077068 0.177455 Vib (Bot) 4 0.101935D+01 0.008324 0.019167 Vib (Bot) 5 0.724120D+00 -0.140189 -0.322798 Vib (Bot) 6 0.539648D+00 -0.267890 -0.616839 Vib (Bot) 7 0.465770D+00 -0.331828 -0.764063 Vib (Bot) 8 0.438667D+00 -0.357865 -0.824014 Vib (Bot) 9 0.379827D+00 -0.420415 -0.968041 Vib (Bot) 10 0.324615D+00 -0.488631 -1.125114 Vib (Bot) 11 0.258691D+00 -0.587219 -1.352122 Vib (V=0) 0.886937D+02 1.947893 4.485189 Vib (V=0) 1 0.345531D+01 0.538487 1.239912 Vib (V=0) 2 0.195182D+01 0.290440 0.668763 Vib (V=0) 3 0.179462D+01 0.253974 0.584796 Vib (V=0) 4 0.163538D+01 0.213618 0.491873 Vib (V=0) 5 0.137997D+01 0.139870 0.322063 Vib (V=0) 6 0.123568D+01 0.091905 0.211619 Vib (V=0) 7 0.118333D+01 0.073106 0.168334 Vib (V=0) 8 0.116515D+01 0.066383 0.152853 Vib (V=0) 9 0.112791D+01 0.052274 0.120364 Vib (V=0) 10 0.109613D+01 0.039863 0.091789 Vib (V=0) 11 0.106296D+01 0.026516 0.061055 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.976709D+06 5.989765 13.791944 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000465 0.000010891 -0.000042085 2 6 -0.000019096 -0.000002127 0.000024187 3 6 -0.000045059 -0.000015134 0.000000281 4 6 -0.000005719 -0.000032327 -0.000013451 5 1 -0.000001305 -0.000001735 -0.000000252 6 1 -0.000001963 0.000005196 -0.000014278 7 1 -0.000000287 -0.000006114 -0.000007754 8 1 0.000008062 0.000002639 0.000011589 9 6 -0.000023382 -0.000040481 0.000010865 10 1 0.000002238 -0.000004221 -0.000029962 11 6 0.000036365 0.000032738 0.000088835 12 1 -0.000006038 0.000007153 -0.000020157 13 1 -0.000001087 0.000016686 -0.000005852 14 1 0.000005552 -0.000019668 0.000017037 15 6 -0.000017936 -0.000000330 -0.000064562 16 1 0.000013387 0.000010556 0.000008624 17 6 0.000062901 0.000008531 0.000054585 18 1 -0.000000008 -0.000013929 -0.000014863 19 8 -0.000039933 0.000006392 0.000000544 20 6 0.000002580 0.000115093 -0.000014722 21 8 0.000013961 -0.000109516 -0.000009321 22 6 -0.000005745 -0.000017143 0.000048813 23 8 0.000022975 0.000046847 -0.000028098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115093 RMS 0.000031350 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 --- 0.00127 0.00433 0.00599 0.01172 0.01179 Eigenvalues --- 0.01401 0.01411 0.02802 0.03667 0.04047 Eigenvalues --- 0.04464 0.04800 0.04822 0.04969 0.04993 Eigenvalues --- 0.05129 0.05330 0.05424 0.05634 0.05797 Eigenvalues --- 0.06241 0.07757 0.07907 0.08917 0.11162 Eigenvalues --- 0.11341 0.12979 0.13364 0.14620 0.16518 Eigenvalues --- 0.18750 0.19746 0.21714 0.22304 0.25160 Eigenvalues --- 0.25601 0.26485 0.28568 0.32100 0.41162 Eigenvalues --- 0.43756 0.44591 0.57483 0.62820 0.62936 Eigenvalues --- 0.67253 0.73991 0.76107 0.79758 0.80316 Eigenvalues --- 0.80861 0.82255 0.82742 0.84268 0.84404 Eigenvalues --- 0.89368 0.89857 0.96308 0.97253 0.99731 Eigenvalues --- 1.62062 2.24581 2.38185 Angle between quadratic step and forces= 73.73 degrees. Linear search not attempted -- first point. TrRot= -0.000041 0.000042 -0.000033 -0.000004 -0.000012 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.94135 0.00000 0.00000 0.00043 0.00035 1.94170 Y1 -1.44108 0.00001 0.00000 -0.00023 -0.00020 -1.44129 Z1 2.65678 -0.00004 0.00000 -0.00008 -0.00009 2.65670 X2 2.12135 -0.00002 0.00000 0.00012 0.00007 2.12141 Y2 -2.43700 0.00000 0.00000 -0.00013 -0.00011 -2.43710 Z2 -0.06201 0.00002 0.00000 -0.00001 -0.00001 -0.06203 X3 2.12250 -0.00005 0.00000 0.00004 0.00002 2.12252 Y3 2.43630 -0.00002 0.00000 -0.00005 -0.00003 2.43627 Z3 -0.06286 0.00000 0.00000 0.00015 0.00015 -0.06272 X4 1.94237 -0.00001 0.00000 0.00004 -0.00002 1.94235 Y4 1.44158 -0.00003 0.00000 -0.00030 -0.00027 1.44131 Z4 2.65624 -0.00001 0.00000 0.00005 0.00004 2.65629 X5 0.17235 0.00000 0.00000 0.00077 0.00067 0.17302 Y5 -2.17891 0.00000 0.00000 -0.00057 -0.00053 -2.17944 Z5 3.55740 0.00000 0.00000 0.00033 0.00030 3.55770 X6 3.58122 0.00000 0.00000 0.00087 0.00076 3.58198 Y6 -2.17647 0.00001 0.00000 0.00003 0.00005 -2.17643 Z6 3.77168 -0.00001 0.00000 -0.00056 -0.00055 3.77113 X7 0.17433 0.00000 0.00000 -0.00025 -0.00032 0.17401 Y7 2.18118 -0.00001 0.00000 -0.00069 -0.00065 2.18052 Z7 3.55732 -0.00001 0.00000 -0.00021 -0.00024 3.55708 X8 3.58329 0.00001 0.00000 -0.00025 -0.00033 3.58297 Y8 2.17609 0.00000 0.00000 -0.00009 -0.00007 2.17602 Z8 3.77008 0.00001 0.00000 0.00041 0.00042 3.77051 X9 -0.16619 -0.00002 0.00000 -0.00004 -0.00007 -0.16626 Y9 -1.46403 -0.00004 0.00000 0.00000 0.00004 -1.46399 Z9 -1.56095 0.00001 0.00000 0.00031 0.00028 -1.56068 X10 -0.10678 0.00000 0.00000 -0.00026 -0.00027 -0.10706 Y10 -2.23330 0.00000 0.00000 0.00020 0.00024 -2.23306 Z10 -3.53370 -0.00003 0.00000 0.00014 0.00010 -3.53360 X11 -0.16565 0.00004 0.00000 0.00007 0.00006 -0.16559 Y11 1.46359 0.00003 0.00000 0.00014 0.00018 1.46377 Z11 -1.56143 0.00009 0.00000 0.00037 0.00034 -1.56109 X12 -0.10616 -0.00001 0.00000 0.00009 0.00011 -0.10604 Y12 2.23224 0.00001 0.00000 -0.00003 0.00001 2.23225 Z12 -3.53439 -0.00002 0.00000 0.00020 0.00016 -3.53423 X13 2.17488 0.00000 0.00000 0.00017 0.00016 2.17505 Y13 4.54840 0.00002 0.00000 0.00000 0.00002 4.54842 Z13 -0.09033 -0.00001 0.00000 0.00025 0.00024 -0.09009 X14 2.17284 0.00001 0.00000 0.00022 0.00015 2.17299 Y14 -4.54913 -0.00002 0.00000 -0.00018 -0.00016 -4.54928 Z14 -0.08894 0.00002 0.00000 0.00014 0.00014 -0.08880 X15 4.42790 -0.00002 0.00000 -0.00005 -0.00007 4.42784 Y15 1.26887 0.00000 0.00000 -0.00002 -0.00001 1.26886 Z15 -1.24759 -0.00006 0.00000 -0.00025 -0.00023 -1.24782 X16 5.92211 0.00001 0.00000 0.00001 0.00001 5.92212 Y16 2.48550 0.00001 0.00000 0.00014 0.00014 2.48564 Z16 -1.99206 0.00001 0.00000 0.00004 0.00008 -1.99198 X17 4.42703 0.00006 0.00000 0.00027 0.00023 4.42726 Y17 -1.27105 0.00001 0.00000 -0.00003 -0.00002 -1.27107 Z17 -1.24761 0.00005 0.00000 0.00013 0.00015 -1.24746 X18 5.92096 0.00000 0.00000 0.00007 0.00003 5.92099 Y18 -2.48860 -0.00001 0.00000 -0.00013 -0.00013 -2.48874 Z18 -1.99113 -0.00001 0.00000 -0.00019 -0.00015 -1.99127 X19 -4.05575 -0.00004 0.00000 -0.00033 -0.00037 -4.05612 Y19 0.00067 0.00001 0.00000 0.00028 0.00035 0.00103 Z19 0.25167 0.00000 0.00000 -0.00036 -0.00044 0.25122 X20 -2.66631 0.00000 0.00000 -0.00013 -0.00015 -2.66646 Y20 2.16023 0.00012 0.00000 0.00030 0.00037 2.16060 Z20 -0.37221 -0.00001 0.00000 -0.00027 -0.00033 -0.37254 X21 -3.68286 0.00001 0.00000 -0.00072 -0.00073 -3.68359 Y21 4.17473 -0.00011 0.00000 0.00000 0.00006 4.17479 Z21 0.10007 -0.00001 0.00000 -0.00066 -0.00074 0.09933 X22 -2.66732 -0.00001 0.00000 -0.00006 -0.00012 -2.66744 Y22 -2.15969 -0.00002 0.00000 0.00028 0.00034 -2.15935 Z22 -0.37224 0.00005 0.00000 0.00038 0.00031 -0.37193 X23 -3.68529 0.00002 0.00000 -0.00012 -0.00019 -3.68548 Y23 -4.17331 0.00005 0.00000 0.00030 0.00037 -4.17295 Z23 0.10043 -0.00003 0.00000 0.00016 0.00008 0.10051 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000765 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-8.935045D-08 Optimization completed. -- Stationary point found. 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028,0.00000572,0.00003233,0.00001345,0.00000130,0.00000173,0.00000025, 0.00000196,-0.00000520,0.00001428,0.00000029,0.00000611,0.00000775,-0. 00000806,-0.00000264,-0.00001159,0.00002338,0.00004048,-0.00001087,-0. 00000224,0.00000422,0.00002996,-0.00003637,-0.00003274,-0.00008883,0.0 0000604,-0.00000715,0.00002016,0.00000109,-0.00001669,0.00000585,-0.00 000555,0.00001967,-0.00001704,0.00001794,0.00000033,0.00006456,-0.0000 1339,-0.00001056,-0.00000862,-0.00006290,-0.00000853,-0.00005459,0.,0. 00001393,0.00001486,0.00003993,-0.00000639,-0.00000054,-0.00000258,-0. 00011509,0.00001472,-0.00001396,0.00010952,0.00000932,0.00000575,0.000 01714,-0.00004881,-0.00002298,-0.00004685,0.00002810|||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 12:48:31 2016.