Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2668. 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 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\puppy_frequency.chk Default route: MaxDisk=10GB ---------------------------- # freq am1 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=2,140=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.84603 0.69843 1.43614 C -1.30351 1.35722 0.29715 C -1.30337 -1.35727 0.29669 C -0.84598 -0.6988 1.43592 H -0.34888 1.2541 2.24575 H -0.34884 -1.25469 2.24539 C 0.2773 0.70425 -1.02628 H -0.14223 1.34891 -1.80273 C 0.27728 -0.70423 -1.02619 H -0.14223 -1.34897 -1.8026 H -1.15328 -2.44427 0.1913 H -1.15342 2.44425 0.19203 C -2.40176 -0.76141 -0.51584 H -2.35269 -1.14413 -1.56986 H -3.37627 -1.12957 -0.08815 C -2.40179 0.76155 -0.51563 H -2.35269 1.14459 -1.56954 H -3.37635 1.12955 -0.08789 C 1.46696 1.13966 -0.24332 C 1.46699 -1.13958 -0.24324 O 1.94941 2.21963 0.05786 O 1.94945 -2.21953 0.05796 O 2.15491 0.00006 0.21842 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 -0.846025 0.698434 1.436135 2 6 0 -1.303505 1.357222 0.297146 3 6 0 -1.303368 -1.357271 0.296686 4 6 0 -0.845979 -0.698803 1.435923 5 1 0 -0.348882 1.254097 2.245752 6 1 0 -0.348835 -1.254689 2.245385 7 6 0 0.277304 0.704248 -1.026275 8 1 0 -0.142227 1.348913 -1.802731 9 6 0 0.277277 -0.704226 -1.026186 10 1 0 -0.142234 -1.348972 -1.802596 11 1 0 -1.153281 -2.444273 0.191295 12 1 0 -1.153421 2.444252 0.192034 13 6 0 -2.401756 -0.761411 -0.515841 14 1 0 -2.352690 -1.144134 -1.569863 15 1 0 -3.376268 -1.129571 -0.088150 16 6 0 -2.401790 0.761554 -0.515631 17 1 0 -2.352685 1.144587 -1.569539 18 1 0 -3.376345 1.129552 -0.087888 19 6 0 1.466964 1.139663 -0.243315 20 6 0 1.466991 -1.139576 -0.243242 21 8 0 1.949409 2.219627 0.057859 22 8 0 1.949449 -2.219529 0.057955 23 8 0 2.154915 0.000055 0.218424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393049 0.000000 3 C 2.394458 2.714493 0.000000 4 C 1.397237 2.394448 1.393071 0.000000 5 H 1.100633 2.172327 3.395459 2.171807 0.000000 6 H 2.171813 3.395454 2.172345 1.100632 2.508786 7 C 2.706541 2.162585 2.915238 3.048399 3.376478 8 H 3.377678 2.399608 3.616522 3.895804 4.054863 9 C 3.048325 2.915415 2.162151 2.706236 3.864283 10 H 3.895712 3.616760 2.399018 3.377274 4.817447 11 H 3.394207 3.805934 1.102364 2.165687 4.306483 12 H 2.165678 1.102365 3.805918 3.394197 2.506294 13 C 2.891653 2.521053 1.490539 2.496747 3.987852 14 H 3.834204 3.292916 2.151862 3.391644 4.932107 15 H 3.473784 3.260205 2.120580 2.985083 4.504890 16 C 2.496754 1.490522 2.521073 2.891670 3.475955 17 H 3.391630 2.151861 3.292895 3.834195 4.310877 18 H 2.985135 2.120554 3.260279 3.473850 3.824516 19 C 2.892258 2.831065 3.768424 3.398456 3.083155 20 C 3.398328 3.768510 2.830866 2.892007 3.901558 21 O 3.468159 3.373789 4.840640 4.269718 3.316816 22 O 4.269492 4.840668 3.373618 3.467827 4.704770 23 O 3.313034 3.716015 3.715936 3.313015 3.457120 6 7 8 9 10 6 H 0.000000 7 C 3.864355 0.000000 8 H 4.817538 1.092924 0.000000 9 C 3.376122 1.408474 2.234812 0.000000 10 H 4.054346 2.234815 2.697885 1.092932 0.000000 11 H 2.506298 3.666365 4.403025 2.560570 2.489478 12 H 4.306480 2.561028 2.490255 3.666588 4.403362 13 C 3.475943 3.096137 3.348884 2.727809 2.665784 14 H 4.310890 3.260195 3.340009 2.721365 2.232093 15 H 3.824446 4.194229 4.420599 3.795948 3.666938 16 C 3.987865 2.727927 2.665941 3.096220 3.349058 17 H 4.932097 2.721374 2.232096 3.260375 3.340396 18 H 4.504951 3.796130 3.667196 4.194294 4.420722 19 C 3.901753 1.489263 2.250569 2.329843 3.348758 20 C 3.082814 2.329846 3.348756 1.489278 2.250564 21 O 4.705111 2.503529 2.931702 3.538375 4.535544 22 O 3.316305 3.538375 4.535531 2.503530 2.931665 23 O 3.457126 2.360209 3.343852 2.360210 3.343843 11 12 13 14 15 11 H 0.000000 12 H 4.888525 0.000000 13 C 2.211505 3.512222 0.000000 14 H 2.496121 4.173612 1.122429 0.000000 15 H 2.597730 4.218028 1.126115 1.800943 0.000000 16 C 3.512242 2.211490 1.522965 2.178408 2.169954 17 H 4.173610 2.496097 2.178420 2.288721 2.900695 18 H 4.218078 2.597727 2.169956 2.900649 2.259123 19 C 4.460848 2.959375 4.319184 4.643836 5.350738 20 C 2.959203 4.460924 3.896732 4.043502 4.845752 21 O 5.603254 3.113842 5.305502 5.698458 6.292955 22 O 3.113715 5.603270 4.624752 4.723840 5.438071 23 O 4.113349 4.113378 4.677844 4.982534 5.653674 16 17 18 19 20 16 C 0.000000 17 H 1.122429 0.000000 18 H 1.126119 1.800943 0.000000 19 C 3.896714 4.043342 4.845813 0.000000 20 C 4.319254 4.643963 5.350792 2.279239 0.000000 21 O 4.624695 4.723574 5.438121 1.220566 3.406998 22 O 5.305576 5.698629 6.292988 3.407011 1.220567 23 O 4.677850 4.982492 5.653709 1.408966 1.408948 21 22 23 21 O 0.000000 22 O 4.439156 0.000000 23 O 2.234841 2.234842 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 -0.846025 0.698434 1.436135 2 6 0 -1.303505 1.357222 0.297146 3 6 0 -1.303368 -1.357271 0.296686 4 6 0 -0.845979 -0.698803 1.435923 5 1 0 -0.348882 1.254097 2.245752 6 1 0 -0.348835 -1.254689 2.245385 7 6 0 0.277304 0.704248 -1.026275 8 1 0 -0.142227 1.348913 -1.802731 9 6 0 0.277277 -0.704226 -1.026186 10 1 0 -0.142234 -1.348972 -1.802596 11 1 0 -1.153281 -2.444273 0.191295 12 1 0 -1.153421 2.444252 0.192034 13 6 0 -2.401756 -0.761411 -0.515841 14 1 0 -2.352690 -1.144134 -1.569863 15 1 0 -3.376268 -1.129571 -0.088150 16 6 0 -2.401790 0.761554 -0.515631 17 1 0 -2.352685 1.144587 -1.569539 18 1 0 -3.376345 1.129552 -0.087888 19 6 0 1.466964 1.139663 -0.243315 20 6 0 1.466991 -1.139576 -0.243242 21 8 0 1.949409 2.219627 0.057859 22 8 0 1.949449 -2.219529 0.057955 23 8 0 2.154915 0.000055 0.218424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578061 0.8581093 0.6509585 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 468.6229035254 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) = -0.515047896247E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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. 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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 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 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 -- -1.55276 -1.45886 -1.44115 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96998 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15206 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150388 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083393 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150334 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847284 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847283 7 C 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 H 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 C 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 H 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 H 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 C 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 O 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 C 4.206957 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826730 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206827 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826736 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861280 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861275 13 C 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 H 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 H 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 C 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 O 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 C 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 H 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 C 4.140037 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909899 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900622 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140040 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909891 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621 19 C 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678877 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678892 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265267 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258662 Mulliken charges: 1 1 C -0.150388 2 C -0.083393 3 C -0.083441 4 C -0.150334 5 H 0.152716 6 H 0.152717 7 C -0.206957 8 H 0.173270 9 C -0.206827 10 H 0.173264 11 H 0.138720 12 H 0.138725 13 C -0.140037 14 H 0.090101 15 H 0.099378 16 C -0.140040 17 H 0.090109 18 H 0.099379 19 C 0.321123 20 C 0.321108 21 O -0.265267 22 O -0.265265 23 O -0.258662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002329 2 C 0.055332 3 C 0.055279 4 C 0.002383 7 C -0.033687 9 C -0.033563 13 C 0.049441 16 C 0.049448 19 C 0.321123 20 C 0.321108 21 O -0.265267 22 O -0.265265 23 O -0.258662 APT charges: 1 1 C -0.189126 2 C -0.066293 3 C -0.066667 4 C -0.188880 5 H 0.147446 6 H 0.147452 7 C -0.150911 8 H 0.116813 9 C -0.150477 10 H 0.116775 11 H 0.098182 12 H 0.098151 13 C -0.041874 14 H 0.036080 15 H 0.050496 16 C -0.041939 17 H 0.036093 18 H 0.050502 19 C 1.115069 20 C 1.114929 21 O -0.711047 22 O -0.711004 23 O -0.809772 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041680 2 C 0.031858 3 C 0.031516 4 C -0.041428 7 C -0.034098 9 C -0.033703 13 C 0.044702 16 C 0.044656 19 C 1.115069 20 C 1.114929 21 O -0.711047 22 O -0.711004 23 O -0.809772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8569 Y= -0.0004 Z= -1.9279 Tot= 6.1660 N-N= 4.686229035254D+02 E-N=-8.394492844550D+02 KE=-4.711706080010D+01 Exact polarizability: 98.588 0.001 121.592 -0.848 -0.002 82.628 Approx polarizability: 66.324 0.002 116.027 -0.814 -0.004 72.226 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 --- -806.4340 -1.2896 -0.7467 -0.2717 -0.0104 1.0750 Low frequencies --- 2.0498 62.4505 111.7610 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5123102 23.5686746 8.9839858 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 -- -806.4340 62.4504 111.7610 Red. masses -- 6.7019 4.3330 6.8012 Frc consts -- 2.5680 0.0100 0.0501 IR Inten -- 71.5390 1.5334 3.4385 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 0.38 0.00 -0.17 6 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 7 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 8 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 9 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 10 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 11 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 12 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 13 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 14 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 15 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 16 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 17 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 18 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 19 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 21 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.21 0.01 0.15 22 8 -0.01 0.00 0.00 -0.03 -0.06 -0.19 -0.20 -0.01 0.15 23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.6192 166.3837 188.0272 Red. masses -- 7.1828 15.5202 2.2249 Frc consts -- 0.0546 0.2531 0.0463 IR Inten -- 0.2328 0.9927 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 2 6 0.11 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 0.03 4 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -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 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 7 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 8 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 9 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 10 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 11 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 12 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 13 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 14 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 15 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 16 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 17 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 18 1 0.07 0.16 0.11 0.01 0.00 0.04 0.11 0.24 -0.37 19 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 20 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 21 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 22 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 23 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 7 8 9 A A A Frequencies -- 221.7726 241.4315 340.3421 Red. masses -- 4.0733 3.2222 3.0425 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6949 0.6162 0.4193 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 0.23 0.00 -0.17 0.31 0.00 -0.14 6 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 7 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 8 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 9 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 10 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 11 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 12 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 13 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 14 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 15 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 16 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 17 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 18 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 19 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 20 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 21 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 22 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 23 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 10 11 12 A A A Frequencies -- 392.2848 447.5210 492.3791 Red. masses -- 10.8489 7.7053 2.1133 Frc consts -- 0.9836 0.9092 0.3019 IR Inten -- 18.4990 0.2206 0.3117 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 -0.10 0.06 0.02 0.53 -0.06 -0.26 6 1 0.07 0.00 0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 7 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 0.01 0.02 8 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 9 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 10 1 -0.20 0.01 -0.11 0.08 0.18 -0.37 0.03 0.05 -0.07 11 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 12 1 -0.10 0.02 0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 13 6 0.05 0.00 -0.05 0.00 0.04 0.03 0.01 -0.01 0.01 14 1 0.17 0.01 -0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 15 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 16 6 0.05 0.00 -0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 17 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 18 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 19 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 20 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 21 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 22 8 0.32 0.28 0.22 0.03 0.01 0.16 0.01 0.00 0.02 23 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.6476 583.1996 600.5849 Red. masses -- 6.4139 5.5388 5.4332 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8631 0.8269 0.7995 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 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 7 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 8 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 9 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 10 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 11 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 12 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 13 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 14 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 15 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 16 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 17 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 18 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 19 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 20 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 21 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 22 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 23 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8603 698.3322 732.3042 Red. masses -- 7.2707 12.1325 5.9002 Frc consts -- 1.9684 3.4860 1.8642 IR Inten -- 6.6295 1.3960 5.9380 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 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 7 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 8 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 9 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 10 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 11 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 12 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 13 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 14 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 15 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 16 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 17 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 18 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 19 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 20 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 21 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03 22 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 23 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 773.3445 800.3201 801.8250 Red. masses -- 6.3590 1.2579 1.1393 Frc consts -- 2.2407 0.4747 0.4316 IR Inten -- 2.2942 0.9477 62.5286 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 -0.12 -0.02 0.07 0.40 -0.06 -0.22 6 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 7 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 8 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 9 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 10 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 11 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 12 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 13 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 14 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 15 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 16 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 17 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 18 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 19 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6771 895.8142 973.9943 Red. masses -- 1.5251 1.1396 1.5950 Frc consts -- 0.6953 0.5388 0.8915 IR Inten -- 1.6592 15.7578 0.1894 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 -0.08 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 -0.22 0.05 0.21 6 1 -0.18 0.01 0.01 0.35 0.05 -0.18 0.21 0.05 -0.21 7 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 8 1 0.01 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.16 -0.31 9 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 10 1 -0.02 0.06 0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 11 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 12 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.31 -0.01 0.14 13 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 14 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 15 1 0.15 0.02 0.19 0.01 0.11 0.09 0.12 0.03 0.14 16 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 17 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 18 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 -0.12 0.03 -0.14 19 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 20 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 980.7504 982.8980 995.1500 Red. masses -- 1.3122 1.4265 1.9005 Frc consts -- 0.7436 0.8120 1.1089 IR Inten -- 1.7846 6.1717 0.0636 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 -0.07 0.04 -0.06 0.08 5 1 -0.18 0.00 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 6 1 -0.19 -0.01 0.15 -0.49 -0.03 0.26 0.10 -0.08 0.02 7 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 8 1 0.25 -0.18 -0.27 0.21 -0.11 -0.21 0.33 -0.15 -0.31 9 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 10 1 0.24 0.18 -0.26 -0.22 -0.11 0.22 -0.34 -0.15 0.31 11 1 0.38 0.05 -0.23 0.19 0.03 -0.14 -0.27 0.06 0.14 12 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 13 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.04 -0.08 14 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 15 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 16 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.08 17 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 18 1 -0.07 -0.16 0.01 0.04 0.02 0.06 -0.11 -0.13 -0.14 19 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 20 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.00 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 28 29 30 A A A Frequencies -- 1058.7367 1060.3887 1071.3341 Red. masses -- 2.1781 1.6521 1.9843 Frc consts -- 1.4385 1.0945 1.3419 IR Inten -- 1.7643 2.3212 7.1252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 -0.01 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 0.00 -0.04 0.02 0.00 0.00 5 1 -0.08 0.16 -0.08 0.03 -0.20 0.18 0.03 -0.02 -0.02 6 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.17 -0.03 -0.02 0.02 7 6 0.03 -0.01 0.05 -0.04 0.02 0.00 -0.06 0.03 -0.09 8 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 -0.56 -0.30 -0.08 9 6 0.03 0.01 0.05 0.04 0.02 0.00 0.06 0.03 0.09 10 1 0.05 0.19 -0.11 -0.06 -0.19 0.22 0.56 -0.30 0.08 11 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 0.04 0.03 -0.04 12 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.08 -0.04 0.03 0.04 13 6 0.10 0.14 0.07 -0.01 -0.01 0.12 0.03 0.00 -0.04 14 1 0.08 0.18 0.04 0.40 -0.13 0.16 -0.11 -0.04 -0.02 15 1 0.07 0.17 0.08 -0.11 -0.08 -0.20 0.09 0.00 0.15 16 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 -0.02 0.00 0.04 17 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 0.11 -0.04 0.02 18 1 0.08 -0.17 0.08 0.11 -0.07 0.20 -0.09 0.00 -0.15 19 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.03 0.03 0.05 20 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.03 0.03 -0.05 21 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 0.06 0.00 22 8 -0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 0.06 0.00 23 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.16 0.00 31 32 33 A A A Frequencies -- 1094.0313 1099.5025 1099.6980 Red. masses -- 1.6106 2.3072 1.7802 Frc consts -- 1.1358 1.6433 1.2684 IR Inten -- 5.1972 7.7826 13.9508 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 0.01 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 -0.01 0.01 0.00 -0.05 5 1 -0.02 0.03 -0.01 0.00 -0.02 0.01 0.14 -0.34 0.19 6 1 -0.02 -0.03 -0.01 -0.01 0.01 0.00 -0.14 -0.34 -0.19 7 6 -0.11 0.03 -0.07 0.12 0.01 0.10 0.04 -0.02 -0.01 8 1 0.27 0.55 0.16 0.42 0.43 0.29 -0.02 0.11 0.14 9 6 -0.11 -0.03 -0.07 0.12 -0.01 0.10 -0.04 -0.02 0.00 10 1 0.27 -0.55 0.16 0.43 -0.42 0.28 0.01 0.13 -0.15 11 1 0.03 0.03 -0.16 0.04 0.00 0.05 0.05 0.11 -0.16 12 1 0.03 -0.03 -0.16 0.03 0.01 0.06 -0.05 0.11 0.16 13 6 0.03 0.03 0.02 -0.01 -0.02 0.00 0.10 -0.01 0.02 14 1 0.06 -0.05 0.05 0.01 -0.04 0.01 0.08 -0.25 0.10 15 1 -0.05 0.19 -0.01 0.01 -0.03 0.04 0.23 -0.18 0.22 16 6 0.03 -0.03 0.02 -0.02 0.02 -0.01 -0.10 -0.01 -0.02 17 1 0.06 0.05 0.05 0.00 0.03 0.00 -0.08 -0.25 -0.10 18 1 -0.05 -0.19 -0.01 0.00 0.02 0.03 -0.23 -0.18 -0.23 19 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 20 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.02 0.00 21 8 0.02 0.06 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 22 8 0.02 -0.06 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 23 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4575 1170.7368 1182.0106 Red. masses -- 1.2127 1.1503 1.2223 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6760 1.5653 0.7487 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 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 11 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 12 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 13 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 14 1 0.26 -0.35 0.18 0.05 -0.41 0.09 0.00 0.11 -0.03 15 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 16 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 17 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 18 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 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 37 38 39 A A A Frequencies -- 1201.5395 1204.0998 1208.9274 Red. masses -- 1.4138 1.1492 3.0713 Frc consts -- 1.2025 0.9817 2.6446 IR Inten -- 1.1219 33.0178 234.1385 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 -0.04 -0.56 -0.24 0.06 0.30 0.15 0.02 0.14 0.08 7 6 0.02 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.05 0.02 8 1 -0.07 0.01 0.04 -0.04 -0.08 -0.06 0.33 0.33 0.16 9 6 0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.05 -0.02 10 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 -0.33 0.33 -0.16 11 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 -0.18 0.00 -0.31 12 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 0.18 0.00 0.31 13 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.00 14 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 0.02 -0.13 0.04 15 1 -0.13 0.12 -0.13 0.01 0.01 0.00 0.03 -0.04 0.01 16 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 17 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 -0.02 -0.13 -0.04 18 1 -0.13 -0.11 -0.13 -0.01 0.01 0.00 -0.03 -0.04 -0.01 19 6 0.00 0.00 0.00 0.03 -0.03 0.02 -0.12 0.14 -0.10 20 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.12 0.14 0.10 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.01 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.25 0.00 40 41 42 A A A Frequencies -- 1240.4196 1306.4758 1335.6731 Red. masses -- 1.1164 2.8457 1.3215 Frc consts -- 1.0121 2.8618 1.3890 IR Inten -- 2.6939 10.9556 0.0577 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 -0.04 -0.07 0.39 -0.22 6 1 0.02 0.04 0.04 0.01 0.08 0.04 0.07 0.39 0.22 7 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 8 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 9 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 10 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 11 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 12 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 13 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 14 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 15 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 16 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 17 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 18 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 19 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4271 1391.4493 1403.8493 Red. masses -- 1.1131 8.0509 1.4323 Frc consts -- 1.2698 9.1840 1.6631 IR Inten -- 2.6434 207.6936 10.5341 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 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 3 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 5 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 7 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 8 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 9 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 10 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 11 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 12 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 13 6 0.03 0.05 0.02 0.02 -0.01 0.01 -0.08 0.08 -0.05 14 1 -0.44 -0.24 0.08 -0.15 -0.05 0.01 0.48 0.12 -0.03 15 1 -0.07 -0.25 -0.41 -0.02 -0.08 -0.13 0.11 0.17 0.42 16 6 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 17 1 0.44 -0.24 -0.08 -0.16 0.06 0.02 0.48 -0.12 -0.03 18 1 0.07 -0.25 0.41 -0.02 0.09 -0.15 0.11 -0.17 0.42 19 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 20 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 21 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.2392 1441.4013 1480.0634 Red. masses -- 2.1039 2.3167 5.6588 Frc consts -- 2.4582 2.8359 7.3036 IR Inten -- 1.5128 3.1200 98.1577 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 0.03 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 3 6 0.03 -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 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 8 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 10 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 11 1 0.18 -0.04 0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 12 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 13 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 14 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 15 1 0.05 -0.34 -0.24 -0.17 0.30 -0.19 0.13 -0.16 0.09 16 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 17 1 -0.21 0.37 0.16 0.26 0.35 0.10 0.08 0.10 0.05 18 1 0.05 0.34 -0.24 0.17 0.30 0.19 0.13 0.16 0.09 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9601 1672.5066 1695.3585 Red. masses -- 4.5392 9.5412 8.4343 Frc consts -- 6.3836 15.7250 14.2831 IR Inten -- 2.7978 13.5427 18.2341 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 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 7 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 8 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 9 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 0.00 0.00 10 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 11 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 12 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 13 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 14 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 15 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 16 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 17 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 18 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3354 2175.7682 2985.5573 Red. masses -- 13.1579 12.8777 1.0862 Frc consts -- 34.1664 35.9181 5.7043 IR Inten -- 616.8080 199.7626 0.5080 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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 8 1 0.00 0.02 0.03 -0.02 0.07 -0.03 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 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 19 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 20 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 22 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0750 3078.3884 3079.2777 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2912 6.3388 2.0288 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 14 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.54 15 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 16 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 17 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 18 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.17 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4716 3165.4388 3179.5093 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6610 10.5093 46.0481 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 -0.05 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 0.07 -0.08 0.12 0.08 -0.10 0.14 -0.31 0.35 -0.51 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.01 -0.01 0.01 -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 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.09 0.67 0.07 -0.10 0.67 0.07 -0.02 0.16 0.02 12 1 0.10 0.68 -0.07 -0.09 -0.66 0.07 0.02 0.16 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 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 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8800 3220.1834 3226.9947 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8628 52.8126 86.2527 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 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.01 -0.02 0.02 -0.27 0.41 -0.50 0.27 -0.42 0.50 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.41 0.50 11 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 12 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.832662103.160172772.43645 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 0.04118 0.03124 Rotational constants (GHZ): 1.25781 0.85811 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485712.8 (Joules/Mol) 116.08815 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.85 160.80 163.47 239.39 270.53 (Kelvin) 319.08 347.37 489.68 564.41 643.88 708.42 790.82 839.09 864.11 975.29 1004.74 1053.62 1112.67 1151.48 1153.65 1265.66 1288.88 1401.36 1411.08 1414.17 1431.80 1523.28 1525.66 1541.41 1574.07 1581.94 1582.22 1676.83 1684.43 1700.65 1728.75 1732.43 1739.37 1784.68 1879.72 1921.73 2001.95 2001.98 2019.82 2026.14 2073.85 2129.48 2222.85 2406.36 2439.24 3020.47 3130.44 4295.55 4327.94 4429.11 4430.39 4552.96 4554.35 4574.60 4589.52 4633.12 4642.92 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.560 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340179D-68 -68.468292 -157.654069 Total V=0 0.421512D+17 16.624810 38.280039 Vib (Bot) 0.351786D-82 -82.453722 -189.856711 Vib (Bot) 1 0.330571D+01 0.519264 1.195650 Vib (Bot) 2 0.183190D+01 0.262901 0.605351 Vib (Bot) 3 0.180121D+01 0.255564 0.588457 Vib (Bot) 4 0.121263D+01 0.083727 0.192789 Vib (Bot) 5 0.106518D+01 0.027424 0.063146 Vib (Bot) 6 0.891257D+00 -0.049997 -0.115123 Vib (Bot) 7 0.811628D+00 -0.090643 -0.208713 Vib (Bot) 8 0.545466D+00 -0.263233 -0.606116 Vib (Bot) 9 0.456905D+00 -0.340174 -0.783279 Vib (Bot) 10 0.383964D+00 -0.415710 -0.957207 Vib (Bot) 11 0.336045D+00 -0.473603 -1.090511 Vib (Bot) 12 0.285611D+00 -0.544225 -1.253123 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345349 Vib (Bot) 14 0.248474D+00 -0.604718 -1.392416 Vib (V=0) 0.435893D+03 2.639380 6.077397 Vib (V=0) 1 0.384330D+01 0.584705 1.346333 Vib (V=0) 2 0.239891D+01 0.380013 0.875013 Vib (V=0) 3 0.236932D+01 0.374623 0.862602 Vib (V=0) 4 0.181167D+01 0.258078 0.594246 Vib (V=0) 5 0.167670D+01 0.224454 0.516825 Vib (V=0) 6 0.152193D+01 0.182394 0.419978 Vib (V=0) 7 0.145328D+01 0.162349 0.373822 Vib (V=0) 8 0.123995D+01 0.093406 0.215075 Vib (V=0) 9 0.117732D+01 0.070895 0.163241 Vib (V=0) 10 0.113042D+01 0.053239 0.122588 Vib (V=0) 11 0.110243D+01 0.042352 0.097520 Vib (V=0) 12 0.107582D+01 0.031741 0.073087 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103541D+07 6.015114 13.850312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000478 -0.000000888 -0.000000782 2 6 0.000012309 0.000004185 -0.000010971 3 6 -0.000003377 0.000002184 0.000010436 4 6 -0.000002505 -0.000000115 -0.000000954 5 1 -0.000001153 -0.000000037 -0.000000688 6 1 -0.000000369 -0.000000078 -0.000001026 7 6 0.000017215 0.000023157 0.000031180 8 1 -0.000006456 0.000002023 0.000008501 9 6 0.000022428 -0.000023784 0.000006812 10 1 0.000005110 0.000001491 -0.000007780 11 1 -0.000002589 -0.000003337 0.000001332 12 1 0.000002275 -0.000000818 -0.000002412 13 6 0.000002315 -0.000001246 -0.000000987 14 1 0.000000850 -0.000000668 0.000000167 15 1 -0.000000460 -0.000000677 -0.000000248 16 6 -0.000000092 -0.000001743 0.000002359 17 1 0.000001653 0.000000087 0.000000882 18 1 -0.000000801 -0.000000156 -0.000001718 19 6 -0.000025786 -0.000012456 -0.000019886 20 6 -0.000022802 0.000010075 -0.000012729 21 8 0.000001094 -0.000000466 -0.000001051 22 8 0.000001076 0.000001727 -0.000002047 23 8 -0.000000412 0.000001539 0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031180 RMS 0.000009029 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 --- -0.25792 0.00075 0.00297 0.00341 0.00466 Eigenvalues --- 0.00931 0.00995 0.01145 0.01650 0.01706 Eigenvalues --- 0.02935 0.03024 0.03834 0.03913 0.04343 Eigenvalues --- 0.04619 0.04768 0.05302 0.05523 0.05532 Eigenvalues --- 0.05631 0.06251 0.06625 0.07485 0.08463 Eigenvalues --- 0.09156 0.10033 0.11305 0.11864 0.12964 Eigenvalues --- 0.15000 0.16144 0.17487 0.19885 0.21555 Eigenvalues --- 0.22725 0.23167 0.25782 0.26000 0.26865 Eigenvalues --- 0.29100 0.33850 0.43759 0.44609 0.56151 Eigenvalues --- 0.63970 0.63981 0.70189 0.76443 0.77031 Eigenvalues --- 0.77336 0.82120 0.86385 0.94023 0.94874 Eigenvalues --- 0.95529 0.95809 1.09929 1.23560 1.35548 Eigenvalues --- 1.35972 2.24401 2.38260 Eigenvalue 1 is -2.58D-01 should be greater than 0.000000 Eigenvector: Z9 Z7 X9 X7 Z3 1 0.34088 0.34077 -0.33302 -0.33284 -0.32545 Z2 X3 X2 Y9 Y7 1 -0.32530 0.30851 0.30826 -0.15796 0.15787 Angle between quadratic step and forces= 76.40 degrees. Linear search not attempted -- first point. TrRot= 0.000008 -0.000014 -0.000018 -0.000002 0.000008 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.59876 0.00000 0.00000 -0.00007 -0.00003 -1.59879 Y1 1.31985 0.00000 0.00000 0.00013 0.00012 1.31997 Z1 2.71390 0.00000 0.00000 -0.00002 -0.00003 2.71388 X2 -2.46327 0.00001 0.00000 0.00009 0.00011 -2.46316 Y2 2.56478 0.00000 0.00000 -0.00001 -0.00002 2.56476 Z2 0.56152 -0.00001 0.00000 -0.00020 -0.00020 0.56133 X3 -2.46301 0.00000 0.00000 -0.00012 -0.00012 -2.46313 Y3 -2.56487 0.00000 0.00000 -0.00004 -0.00005 -2.56492 Z3 0.56066 0.00001 0.00000 0.00032 0.00032 0.56097 X4 -1.59867 0.00000 0.00000 -0.00013 -0.00010 -1.59877 Y4 -1.32055 0.00000 0.00000 0.00014 0.00013 -1.32041 Z4 2.71350 0.00000 0.00000 0.00020 0.00019 2.71369 X5 -0.65929 0.00000 0.00000 -0.00013 -0.00008 -0.65937 Y5 2.36990 0.00000 0.00000 0.00025 0.00023 2.37013 Z5 4.24386 0.00000 0.00000 -0.00007 -0.00008 4.24378 X6 -0.65920 0.00000 0.00000 -0.00017 -0.00014 -0.65934 Y6 -2.37102 0.00000 0.00000 0.00026 0.00024 -2.37077 Z6 4.24316 0.00000 0.00000 0.00030 0.00029 4.24345 X7 0.52403 0.00002 0.00000 -0.00007 -0.00007 0.52396 Y7 1.33084 0.00002 0.00000 0.00014 0.00012 1.33096 Z7 -1.93938 0.00003 0.00000 0.00029 0.00027 -1.93911 X8 -0.26877 -0.00001 0.00000 -0.00012 -0.00013 -0.26890 Y8 2.54908 0.00000 0.00000 0.00027 0.00026 2.54933 Z8 -3.40667 0.00001 0.00000 0.00041 0.00040 -3.40627 X9 0.52398 0.00002 0.00000 0.00001 0.00000 0.52398 Y9 -1.33079 -0.00002 0.00000 0.00008 0.00006 -1.33073 Z9 -1.93921 0.00001 0.00000 -0.00006 -0.00008 -1.93929 X10 -0.26878 0.00001 0.00000 -0.00005 -0.00008 -0.26886 Y10 -2.54919 0.00000 0.00000 0.00029 0.00027 -2.54892 Z10 -3.40641 -0.00001 0.00000 -0.00019 -0.00021 -3.40662 X11 -2.17939 0.00000 0.00000 -0.00014 -0.00014 -2.17953 Y11 -4.61901 0.00000 0.00000 -0.00006 -0.00007 -4.61908 Z11 0.36150 0.00000 0.00000 0.00048 0.00047 0.36197 X12 -2.17965 0.00000 0.00000 0.00004 0.00006 -2.17959 Y12 4.61897 0.00000 0.00000 -0.00001 -0.00002 4.61895 Z12 0.36289 0.00000 0.00000 -0.00028 -0.00029 0.36261 X13 -4.53866 0.00000 0.00000 0.00004 0.00003 -4.53863 Y13 -1.43886 0.00000 0.00000 -0.00012 -0.00012 -1.43898 Z13 -0.97480 0.00000 0.00000 0.00007 0.00009 -0.97471 X14 -4.44594 0.00000 0.00000 0.00022 0.00020 -4.44574 Y14 -2.16210 0.00000 0.00000 -0.00027 -0.00027 -2.16237 Z14 -2.96661 0.00000 0.00000 0.00013 0.00015 -2.96646 X15 -6.38022 0.00000 0.00000 -0.00006 -0.00006 -6.38028 Y15 -2.13458 0.00000 0.00000 -0.00005 -0.00004 -2.13462 Z15 -0.16658 0.00000 0.00000 -0.00007 -0.00004 -0.16662 X16 -4.53873 0.00000 0.00000 0.00007 0.00008 -4.53865 Y16 1.43913 0.00000 0.00000 -0.00012 -0.00012 1.43901 Z16 -0.97440 0.00000 0.00000 -0.00013 -0.00011 -0.97451 X17 -4.44593 0.00000 0.00000 0.00017 0.00016 -4.44577 Y17 2.16296 0.00000 0.00000 -0.00028 -0.00028 2.16268 Z17 -2.96600 0.00000 0.00000 -0.00018 -0.00017 -2.96617 X18 -6.38037 0.00000 0.00000 0.00004 0.00006 -6.38031 Y18 2.13454 0.00000 0.00000 -0.00004 -0.00003 2.13452 Z18 -0.16608 0.00000 0.00000 -0.00027 -0.00024 -0.16633 X19 2.77216 -0.00003 0.00000 0.00000 0.00001 2.77217 Y19 2.15365 -0.00001 0.00000 -0.00004 -0.00006 2.15359 Z19 -0.45980 -0.00002 0.00000 0.00016 0.00012 -0.45967 X20 2.77221 -0.00002 0.00000 -0.00001 -0.00001 2.77220 Y20 -2.15349 0.00001 0.00000 -0.00002 -0.00005 -2.15354 Z20 -0.45966 -0.00001 0.00000 -0.00027 -0.00031 -0.45997 X21 3.68385 0.00000 0.00000 0.00011 0.00014 3.68399 Y21 4.19449 0.00000 0.00000 -0.00009 -0.00012 4.19437 Z21 0.10934 0.00000 0.00000 0.00018 0.00014 0.10947 X22 3.68392 0.00000 0.00000 0.00012 0.00011 3.68404 Y22 -4.19430 0.00000 0.00000 -0.00006 -0.00009 -4.19439 Z22 0.10952 0.00000 0.00000 -0.00058 -0.00062 0.10890 X23 4.07220 0.00000 0.00000 0.00000 0.00001 4.07221 Y23 0.00010 0.00000 0.00000 -0.00010 -0.00013 -0.00003 Z23 0.41276 0.00000 0.00000 -0.00001 -0.00006 0.41270 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.387293D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RAM1|ZDO|C10H10O3|AS11511|05-Dec -2013|0||# freq am1 geom=connectivity||Title Card Required||0,1|C,-0.8 46025,0.698434,1.436135|C,-1.303505,1.357222,0.297146|C,-1.303368,-1.3 57271,0.296686|C,-0.845979,-0.698803,1.435923|H,-0.348882,1.254097,2.2 45752|H,-0.348835,-1.254689,2.245385|C,0.277304,0.704248,-1.026275|H,- 0.142227,1.348913,-1.802731|C,0.277277,-0.704226,-1.026186|H,-0.142234 ,-1.348972,-1.802596|H,-1.153281,-2.444273,0.191295|H,-1.153421,2.4442 52,0.192034|C,-2.401756,-0.761411,-0.515841|H,-2.35269,-1.144134,-1.56 9863|H,-3.376268,-1.129571,-0.08815|C,-2.40179,0.761554,-0.515631|H,-2 .352685,1.144587,-1.569539|H,-3.376345,1.129552,-0.087888|C,1.466964,1 .139663,-0.243315|C,1.466991,-1.139576,-0.243242|O,1.949409,2.219627,0 .057859|O,1.949449,-2.219529,0.057955|O,2.154915,0.000055,0.218424||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=3.573e-009|RMSF=9. 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338,-0.00000218,-0.00001044,0.00000250,0.00000011,0.00000095,0.0000011 5,0.00000004,0.00000069,0.00000037,0.00000008,0.00000103,-0.00001721,- 0.00002316,-0.00003118,0.00000646,-0.00000202,-0.00000850,-0.00002243, 0.00002378,-0.00000681,-0.00000511,-0.00000149,0.00000778,0.00000259,0 .00000334,-0.00000133,-0.00000228,0.00000082,0.00000241,-0.00000231,0. 00000125,0.00000099,-0.00000085,0.00000067,-0.00000017,0.00000046,0.00 000068,0.00000025,0.00000009,0.00000174,-0.00000236,-0.00000165,-0.000 00009,-0.00000088,0.00000080,0.00000016,0.00000172,0.00002579,0.000012 46,0.00001989,0.00002280,-0.00001008,0.00001273,-0.00000109,0.00000047 ,0.00000105,-0.00000108,-0.00000173,0.00000205,0.00000041,-0.00000154, -0.00000161|||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 23:57:54 2013.