Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7628. 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 16-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 2\Endo reactants frequency.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq pm6 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=3900000,71=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.19641 -1.45978 -0.24926 C -0.11033 -0.70562 -0.91941 C -0.11047 0.70574 -0.91945 C -1.19667 1.45971 -0.24934 C -2.19144 0.67183 0.53326 C -2.19132 -0.67206 0.53331 H 0.35269 -1.24901 -1.73493 H 0.35262 1.24922 -1.73488 H -2.93087 1.25589 1.07556 H -2.93063 -1.25623 1.07565 O -1.305 2.6798 -0.33498 O -1.30444 -2.6799 -0.33482 C 1.15469 -0.00005 1.38394 C 1.54801 1.1554 0.49669 C 2.61173 0.69972 -0.30175 C 2.61155 -0.69952 -0.30203 C 1.54761 -1.15523 0.49616 H 1.82356 -0.00039 2.26045 H 0.12954 0.00007 1.75316 H 1.36695 2.19495 0.74739 H 3.24203 1.32897 -0.9213 H 3.24167 -1.32869 -0.92182 H 1.36631 -2.19484 0.74645 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 -1.196406 -1.459781 -0.249255 2 6 0 -0.110326 -0.705622 -0.919409 3 6 0 -0.110470 0.705743 -0.919454 4 6 0 -1.196674 1.459707 -0.249343 5 6 0 -2.191441 0.671825 0.533258 6 6 0 -2.191317 -0.672060 0.533305 7 1 0 0.352690 -1.249010 -1.734933 8 1 0 0.352622 1.249223 -1.734879 9 1 0 -2.930871 1.255887 1.075562 10 1 0 -2.930633 -1.256229 1.075649 11 8 0 -1.305003 2.679800 -0.334981 12 8 0 -1.304439 -2.679900 -0.334818 13 6 0 1.154688 -0.000045 1.383939 14 6 0 1.548007 1.155398 0.496693 15 6 0 2.611731 0.699724 -0.301753 16 6 0 2.611546 -0.699518 -0.302025 17 6 0 1.547608 -1.155229 0.496155 18 1 0 1.823555 -0.000390 2.260454 19 1 0 0.129536 0.000067 1.753162 20 1 0 1.366949 2.194951 0.747394 21 1 0 3.242026 1.328972 -0.921302 22 1 0 3.241674 -1.328688 -0.921822 23 1 0 1.366314 -2.194838 0.746450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482374 0.000000 3 C 2.513547 1.411365 0.000000 4 C 2.919488 2.513521 1.482346 0.000000 5 C 2.479146 2.887671 2.538102 1.490900 0.000000 6 C 1.490890 2.538115 2.887694 2.479170 1.343885 7 H 2.156702 1.083851 2.168083 3.456104 3.912403 8 H 3.456193 2.168117 1.083855 2.156719 3.456890 9 H 3.484015 3.972770 3.498201 2.191884 1.087188 10 H 2.191882 3.498222 3.972794 3.484039 2.134944 11 O 4.141892 3.637292 2.380214 1.227883 2.360418 12 O 1.227877 2.380216 3.637298 4.141892 3.574128 13 C 3.213377 2.720939 2.721099 3.213626 3.517335 14 C 3.863600 2.866846 2.226703 2.860498 3.770763 15 C 4.378142 3.125074 2.791410 3.883847 4.875293 16 C 3.883463 2.791019 3.124956 4.378078 5.064283 17 C 2.859720 2.225918 2.866424 3.863255 4.161729 18 H 4.189108 3.787978 3.788257 4.189600 4.422134 19 H 2.810507 2.774557 2.774609 2.810589 2.706725 20 H 4.573966 3.657034 2.679345 2.847144 3.876584 21 H 5.284739 3.921459 3.409934 4.491178 5.663051 22 H 4.490667 3.409417 3.921197 5.284535 5.969761 23 H 2.845922 2.678305 3.656432 4.573424 4.573929 6 7 8 9 10 6 C 0.000000 7 H 3.456841 0.000000 8 H 3.912494 2.498233 0.000000 9 H 2.134939 4.995514 4.322031 0.000000 10 H 1.087188 4.321994 4.995610 2.512116 0.000000 11 O 3.574135 4.488135 2.598843 2.580815 4.486076 12 O 2.360426 2.598816 4.488210 4.486075 2.580845 13 C 3.517234 3.454052 3.454129 4.285353 4.285194 14 C 4.162149 3.491435 2.533310 4.517249 5.119507 15 C 5.064423 3.309809 2.731185 5.738184 6.036621 16 C 4.875041 2.730860 3.309592 6.036534 5.737914 17 C 3.770198 2.532662 3.490973 5.119176 4.516709 18 H 4.421921 4.436847 4.437101 5.058336 5.057984 19 H 2.706689 3.711711 3.711683 3.376732 3.376676 20 H 4.574587 4.364807 2.843403 4.411439 5.521558 21 H 5.970027 3.956798 3.002819 6.488256 6.983752 22 H 5.662680 3.002287 3.956426 6.983544 6.487874 23 H 3.875696 2.842408 4.364186 5.521016 4.410568 11 12 13 14 15 11 O 0.000000 12 O 5.359700 0.000000 13 C 4.023224 4.022817 0.000000 14 C 3.339933 4.851533 1.508958 0.000000 15 C 4.388919 5.172943 2.335425 1.405939 0.000000 16 C 5.173029 4.388385 2.335417 2.282494 1.399242 17 C 4.851353 3.339058 1.508972 2.310627 2.282513 18 H 4.869043 4.868219 1.102571 2.126647 2.770611 19 H 3.687711 3.687569 1.089616 2.219361 3.297497 20 H 2.923344 5.663185 2.295267 1.084575 2.210406 21 H 4.779538 6.089775 3.381923 2.215973 1.084927 22 H 6.089715 4.778859 3.381913 3.324361 2.212638 23 H 5.662819 2.921874 2.295276 3.364442 3.320886 16 17 18 19 20 16 C 0.000000 17 C 1.405962 0.000000 18 H 2.770561 2.126629 0.000000 19 H 3.297512 2.219393 1.768345 0.000000 20 H 3.320881 3.364441 2.705062 2.712983 0.000000 21 H 2.212641 3.324378 3.728650 4.313507 2.655255 22 H 1.084926 2.215989 3.728581 4.313529 4.326304 23 H 2.210404 1.084575 2.704973 2.713060 4.389789 21 22 23 21 H 0.000000 22 H 2.657660 0.000000 23 H 4.326307 2.655244 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.196406 1.459781 -0.249255 2 6 0 0.110326 0.705622 -0.919409 3 6 0 0.110470 -0.705743 -0.919454 4 6 0 1.196674 -1.459707 -0.249343 5 6 0 2.191441 -0.671825 0.533258 6 6 0 2.191317 0.672060 0.533305 7 1 0 -0.352690 1.249010 -1.734933 8 1 0 -0.352622 -1.249223 -1.734879 9 1 0 2.930871 -1.255887 1.075562 10 1 0 2.930633 1.256229 1.075649 11 8 0 1.305003 -2.679800 -0.334981 12 8 0 1.304439 2.679900 -0.334818 13 6 0 -1.154688 0.000045 1.383939 14 6 0 -1.548007 -1.155398 0.496693 15 6 0 -2.611731 -0.699724 -0.301753 16 6 0 -2.611546 0.699518 -0.302025 17 6 0 -1.547608 1.155229 0.496155 18 1 0 -1.823555 0.000390 2.260454 19 1 0 -0.129536 -0.000067 1.753162 20 1 0 -1.366949 -2.194951 0.747394 21 1 0 -3.242026 -1.328972 -0.921302 22 1 0 -3.241674 1.328688 -0.921822 23 1 0 -1.366314 2.194838 0.746450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239330 0.8866919 0.5915067 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 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7642395812 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(RPM6) = 0.536456822622E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=2.92D-01 Max=4.39D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.28D-02 Max=6.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.25D-02 Max=1.54D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.11D-03 Max=4.65D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=5.90D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.01D-04 Max=1.14D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.02D-05 Max=1.83D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 70 RMS=2.55D-06 Max=3.53D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 39 RMS=3.15D-07 Max=2.52D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=3.48D-08 Max=3.26D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.99D-09 Max=6.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 109.70 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16828 -1.16823 -1.14710 -1.07975 -0.97959 Alpha occ. eigenvalues -- -0.92886 -0.92284 -0.89304 -0.81113 -0.78196 Alpha occ. eigenvalues -- -0.73528 -0.69685 -0.65666 -0.63327 -0.62501 Alpha occ. eigenvalues -- -0.61828 -0.60363 -0.55961 -0.54367 -0.54244 Alpha occ. eigenvalues -- -0.53198 -0.50799 -0.50614 -0.50088 -0.50027 Alpha occ. eigenvalues -- -0.49331 -0.48085 -0.44075 -0.41878 -0.39410 Alpha occ. eigenvalues -- -0.37908 -0.36743 -0.34761 Alpha virt. eigenvalues -- -0.06772 -0.01393 -0.00983 0.02188 0.04576 Alpha virt. eigenvalues -- 0.06767 0.09178 0.10857 0.11768 0.11773 Alpha virt. eigenvalues -- 0.13098 0.13343 0.13770 0.15360 0.15740 Alpha virt. eigenvalues -- 0.16501 0.16965 0.18528 0.18605 0.18860 Alpha virt. eigenvalues -- 0.19233 0.19950 0.20037 0.20258 0.20656 Alpha virt. eigenvalues -- 0.20922 0.21004 0.21257 0.21350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.489795 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253109 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.253384 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.489777 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.236665 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.236728 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822815 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822792 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817137 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.817132 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.466444 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.466421 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.313628 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.068083 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.171348 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.171221 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.068228 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820876 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.836188 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847303 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.841812 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.841825 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847288 Mulliken charges: 1 1 C 0.510205 2 C -0.253109 3 C -0.253384 4 C 0.510223 5 C -0.236665 6 C -0.236728 7 H 0.177185 8 H 0.177208 9 H 0.182863 10 H 0.182868 11 O -0.466444 12 O -0.466421 13 C -0.313628 14 C -0.068083 15 C -0.171348 16 C -0.171221 17 C -0.068228 18 H 0.179124 19 H 0.163812 20 H 0.152697 21 H 0.158188 22 H 0.158175 23 H 0.152712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.510205 2 C -0.075923 3 C -0.076176 4 C 0.510223 5 C -0.053803 6 C -0.053860 11 O -0.466444 12 O -0.466421 13 C 0.029308 14 C 0.084614 15 C -0.013160 16 C -0.013046 17 C 0.084484 APT charges: 1 1 C 1.233498 2 C -0.310096 3 C -0.311381 4 C 1.233963 5 C -0.424851 6 C -0.424978 7 H 0.130037 8 H 0.130104 9 H 0.205767 10 H 0.205780 11 O -0.771343 12 O -0.771215 13 C -0.385947 14 C -0.225153 15 C -0.174754 16 C -0.174424 17 C -0.226008 18 H 0.194002 19 H 0.154296 20 H 0.151314 21 H 0.204988 22 H 0.205003 23 H 0.151435 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.233498 2 C -0.180059 3 C -0.181278 4 C 1.233963 5 C -0.219084 6 C -0.219197 11 O -0.771343 12 O -0.771215 13 C -0.037650 14 C -0.073839 15 C 0.030234 16 C 0.030579 17 C -0.074573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1194 Y= 0.0008 Z= 1.4129 Tot= 2.5472 N-N= 4.307642395812D+02 E-N=-7.761882110784D+02 KE=-4.130368908934D+01 Exact polarizability: 118.489 -0.021 151.561 6.277 0.002 59.053 Approx polarizability: 83.694 -0.018 135.960 8.685 -0.002 44.024 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 --- -698.2183 -80.3548 -29.1405 -27.5517 -0.0510 0.0311 Low frequencies --- 0.0581 69.1609 70.3651 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 46.9362677 100.2468024 46.2607863 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 -- -698.2146 -52.8665 59.4897 Red. masses -- 9.3053 4.7209 3.9278 Frc consts -- 2.6727 0.0078 0.0082 IR Inten -- 166.9704 8.0431 1.2797 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.01 -0.01 -0.07 -0.03 0.02 -0.03 2 6 0.30 -0.13 -0.28 0.04 -0.02 -0.04 -0.04 -0.03 0.01 3 6 0.30 0.13 -0.28 -0.04 -0.02 0.04 0.04 -0.03 -0.01 4 6 0.04 0.00 0.00 -0.01 -0.01 0.07 0.03 0.02 0.03 5 6 0.01 0.00 0.02 -0.01 0.01 0.03 0.01 0.07 0.02 6 6 0.01 0.00 0.02 0.01 0.01 -0.03 -0.01 0.07 -0.02 7 1 -0.19 0.08 0.14 -0.07 -0.02 0.04 -0.04 -0.05 -0.01 8 1 -0.19 -0.08 0.14 0.07 -0.02 -0.04 0.04 -0.05 0.01 9 1 0.00 0.00 0.04 -0.01 0.03 0.05 0.02 0.09 0.03 10 1 0.00 0.00 0.04 0.01 0.03 -0.05 -0.02 0.09 -0.03 11 8 -0.01 0.00 0.00 -0.04 -0.01 0.11 0.06 0.02 0.09 12 8 -0.01 0.00 0.00 0.04 -0.01 -0.11 -0.06 0.02 -0.09 13 6 -0.01 0.00 -0.02 0.00 -0.08 0.00 0.00 -0.21 0.00 14 6 -0.36 -0.05 0.21 0.19 0.03 -0.25 -0.20 -0.09 -0.06 15 6 0.03 -0.10 0.05 0.10 0.06 -0.15 -0.12 0.12 -0.05 16 6 0.03 0.10 0.05 -0.10 0.06 0.15 0.12 0.12 0.05 17 6 -0.36 0.05 0.21 -0.19 0.03 0.25 0.20 -0.09 0.06 18 1 0.14 0.00 0.12 0.00 -0.42 0.00 0.00 -0.14 0.00 19 1 0.03 0.00 -0.19 0.00 0.03 0.00 0.00 -0.42 0.00 20 1 -0.05 -0.02 0.07 0.18 0.00 -0.32 -0.29 -0.13 -0.18 21 1 0.07 0.03 -0.11 0.18 0.09 -0.25 -0.21 0.26 -0.09 22 1 0.07 -0.03 -0.11 -0.18 0.09 0.25 0.21 0.26 0.09 23 1 -0.05 0.02 0.07 -0.18 0.00 0.32 0.29 -0.13 0.18 4 5 6 A A A Frequencies -- 76.8727 129.5252 138.4685 Red. masses -- 5.3632 8.4814 6.5921 Frc consts -- 0.0187 0.0838 0.0745 IR Inten -- 10.8770 0.4197 2.4880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 -0.13 -0.12 0.00 0.10 -0.02 0.01 2 6 -0.02 0.00 -0.04 0.02 -0.21 -0.08 -0.04 0.00 0.20 3 6 -0.02 0.00 -0.04 -0.02 -0.21 0.08 -0.04 0.00 0.20 4 6 0.00 0.01 -0.05 0.13 -0.12 0.00 0.10 0.02 0.01 5 6 -0.21 0.00 0.23 0.05 -0.03 0.01 0.15 0.00 -0.04 6 6 -0.21 0.00 0.23 -0.05 -0.03 -0.01 0.15 0.00 -0.04 7 1 -0.03 0.00 -0.03 0.00 -0.29 -0.11 -0.08 0.00 0.23 8 1 -0.03 0.00 -0.03 0.00 -0.29 0.11 -0.08 0.00 0.23 9 1 -0.36 -0.01 0.43 0.09 0.03 0.02 0.20 0.00 -0.11 10 1 -0.36 0.01 0.43 -0.09 0.03 -0.02 0.20 0.00 -0.11 11 8 0.13 0.04 -0.22 0.31 -0.09 -0.13 0.20 0.04 -0.14 12 8 0.13 -0.04 -0.22 -0.31 -0.09 0.13 0.20 -0.04 -0.14 13 6 0.05 0.00 0.03 0.00 0.16 0.00 -0.26 0.00 0.06 14 6 0.04 0.00 0.03 0.03 0.17 -0.04 -0.18 0.00 0.03 15 6 0.01 0.00 0.07 0.01 0.20 -0.02 -0.13 0.00 -0.05 16 6 0.01 0.00 0.07 -0.01 0.20 0.02 -0.13 0.00 -0.05 17 6 0.04 0.00 0.03 -0.03 0.17 0.04 -0.18 0.00 0.03 18 1 0.07 0.00 0.04 0.00 0.11 0.00 -0.33 0.00 0.00 19 1 0.06 0.00 0.02 0.00 0.18 0.00 -0.28 0.00 0.12 20 1 0.04 0.00 0.03 -0.06 0.17 0.01 -0.20 0.00 0.04 21 1 -0.01 0.00 0.08 0.00 0.22 -0.03 -0.09 0.00 -0.09 22 1 -0.01 0.00 0.08 0.00 0.22 0.03 -0.09 0.00 -0.09 23 1 0.04 0.00 0.03 0.06 0.17 -0.01 -0.20 0.00 0.04 7 8 9 A A A Frequencies -- 221.6427 273.0454 402.3640 Red. masses -- 3.6667 3.4767 3.6201 Frc consts -- 0.1061 0.1527 0.3453 IR Inten -- 1.1099 0.3526 29.2113 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 0.08 0.01 -0.10 0.00 -0.05 0.09 2 6 0.04 0.00 -0.02 0.04 0.01 -0.03 -0.02 -0.02 0.12 3 6 0.04 0.00 -0.02 -0.04 0.01 0.03 -0.02 0.02 0.12 4 6 0.04 0.01 0.02 -0.08 0.01 0.10 0.00 0.05 0.09 5 6 0.03 0.00 0.04 -0.17 0.00 0.22 0.08 -0.01 0.07 6 6 0.03 0.00 0.04 0.17 0.00 -0.22 0.08 0.01 0.07 7 1 0.07 0.01 -0.03 0.03 0.00 -0.04 -0.01 0.02 0.13 8 1 0.07 -0.01 -0.03 -0.03 0.00 0.04 -0.01 -0.02 0.13 9 1 0.02 -0.01 0.05 -0.38 -0.01 0.49 0.12 -0.02 -0.01 10 1 0.02 0.01 0.05 0.38 -0.01 -0.49 0.12 0.02 -0.01 11 8 0.05 0.01 0.05 0.04 0.04 -0.09 -0.14 0.05 -0.12 12 8 0.05 -0.01 0.05 -0.04 0.04 0.09 -0.14 -0.05 -0.12 13 6 0.13 0.00 -0.19 0.00 -0.03 0.00 0.18 0.00 -0.11 14 6 -0.03 0.00 -0.13 -0.01 -0.02 0.00 -0.05 -0.01 0.02 15 6 -0.22 0.00 0.12 -0.01 -0.02 0.00 0.03 0.00 -0.07 16 6 -0.22 0.00 0.12 0.01 -0.02 0.00 0.03 0.00 -0.07 17 6 -0.03 0.00 -0.13 0.01 -0.02 0.00 -0.05 0.01 0.02 18 1 0.29 0.00 -0.07 0.00 -0.02 0.00 0.55 0.00 0.16 19 1 0.18 0.00 -0.34 0.00 -0.03 0.00 0.32 0.00 -0.46 20 1 0.01 0.00 -0.18 -0.03 -0.03 0.01 -0.12 -0.01 0.07 21 1 -0.38 0.00 0.28 -0.02 -0.02 0.01 0.07 0.00 -0.11 22 1 -0.38 0.00 0.28 0.02 -0.02 -0.01 0.07 0.00 -0.11 23 1 0.01 0.00 -0.18 0.03 -0.03 -0.01 -0.12 0.01 0.07 10 11 12 A A A Frequencies -- 415.6195 422.8400 425.7495 Red. masses -- 3.3944 10.7822 3.9253 Frc consts -- 0.3455 1.1358 0.4192 IR Inten -- 10.4208 4.0132 4.7783 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.01 -0.07 -0.35 -0.02 -0.03 -0.03 0.09 2 6 0.10 -0.02 -0.04 -0.20 -0.02 -0.19 -0.18 0.05 0.21 3 6 0.10 0.02 -0.04 -0.20 0.02 -0.19 0.18 0.05 -0.21 4 6 0.07 0.05 0.01 -0.07 0.35 -0.02 0.03 -0.03 -0.09 5 6 0.09 -0.01 0.07 0.11 0.03 0.05 -0.06 -0.06 0.07 6 6 0.10 0.01 0.07 0.11 -0.03 0.05 0.06 -0.06 -0.07 7 1 0.12 0.02 -0.03 -0.14 0.18 -0.08 -0.26 0.16 0.32 8 1 0.12 -0.02 -0.03 -0.14 -0.18 -0.08 0.26 0.16 -0.32 9 1 0.05 -0.03 0.11 0.07 -0.17 -0.12 -0.18 -0.08 0.20 10 1 0.05 0.03 0.11 0.07 0.17 -0.12 0.18 -0.08 -0.20 11 8 -0.16 0.04 -0.09 0.09 0.38 0.12 0.06 -0.05 0.08 12 8 -0.16 -0.04 -0.09 0.09 -0.38 0.12 -0.06 -0.04 -0.08 13 6 -0.15 0.00 0.06 0.00 0.00 0.02 0.00 0.05 0.00 14 6 0.07 0.01 -0.05 0.01 0.00 0.02 -0.02 0.03 0.04 15 6 -0.04 0.00 0.07 0.03 0.00 -0.01 0.08 0.02 -0.07 16 6 -0.04 0.00 0.07 0.03 0.00 -0.01 -0.08 0.02 0.07 17 6 0.07 -0.01 -0.05 0.01 0.00 0.02 0.02 0.03 -0.04 18 1 -0.53 0.00 -0.20 -0.01 0.00 0.02 0.00 0.13 0.00 19 1 -0.29 0.00 0.43 0.00 0.00 0.04 0.00 0.03 0.00 20 1 0.17 0.01 -0.14 0.01 0.00 0.03 0.05 0.04 0.01 21 1 -0.10 0.00 0.14 0.07 0.00 -0.05 0.20 0.02 -0.20 22 1 -0.10 0.00 0.14 0.07 0.00 -0.05 -0.20 0.02 0.20 23 1 0.17 -0.01 -0.14 0.01 0.00 0.03 -0.05 0.04 -0.01 13 14 15 A A A Frequencies -- 481.3468 498.8039 553.9017 Red. masses -- 3.3487 3.1102 2.5347 Frc consts -- 0.4571 0.4559 0.4582 IR Inten -- 0.5364 0.6113 0.0571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.10 0.12 0.01 0.04 -0.14 0.03 0.18 2 6 -0.09 -0.01 -0.08 0.14 -0.02 -0.01 0.03 -0.01 -0.05 3 6 0.09 -0.01 0.08 -0.14 -0.02 0.01 0.03 0.01 -0.05 4 6 0.09 0.00 0.10 -0.12 0.01 -0.04 -0.14 -0.03 0.18 5 6 0.09 0.02 0.06 -0.07 0.02 -0.09 -0.03 0.00 0.00 6 6 -0.09 0.02 -0.06 0.07 0.02 0.09 -0.03 0.00 0.00 7 1 -0.11 -0.16 -0.15 0.26 0.04 -0.05 0.22 -0.03 -0.17 8 1 0.11 -0.16 0.15 -0.26 0.04 0.05 0.22 0.03 -0.17 9 1 0.17 0.15 0.09 -0.09 -0.11 -0.18 0.34 0.02 -0.47 10 1 -0.17 0.15 -0.09 0.09 -0.11 0.18 0.34 -0.02 -0.47 11 8 -0.10 0.00 -0.09 0.07 0.02 0.04 0.05 0.01 -0.06 12 8 0.10 0.00 0.09 -0.07 0.02 -0.04 0.05 -0.01 -0.06 13 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 14 6 -0.07 -0.02 0.08 -0.06 -0.02 0.07 0.02 -0.01 -0.01 15 6 0.10 0.00 -0.13 0.09 -0.01 -0.12 0.01 -0.01 0.02 16 6 -0.10 0.00 0.13 -0.09 -0.01 0.12 0.01 0.01 0.02 17 6 0.07 -0.02 -0.08 0.06 -0.02 -0.07 0.02 0.01 -0.01 18 1 0.00 0.20 0.00 0.00 0.19 0.00 -0.10 0.00 -0.07 19 1 0.00 -0.08 0.00 0.00 -0.08 0.00 -0.05 0.00 0.09 20 1 -0.12 -0.01 0.12 -0.14 -0.02 0.15 0.05 -0.01 -0.04 21 1 0.31 0.03 -0.37 0.30 0.01 -0.36 -0.01 0.01 0.03 22 1 -0.31 0.03 0.37 -0.30 0.01 0.36 -0.01 -0.01 0.03 23 1 0.12 -0.01 -0.12 0.14 -0.02 -0.15 0.05 0.01 -0.04 16 17 18 A A A Frequencies -- 598.5718 712.4651 732.5404 Red. masses -- 6.6284 3.2755 3.2180 Frc consts -- 1.3992 0.9796 1.0174 IR Inten -- 0.0235 0.2861 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.09 0.01 0.00 0.00 -0.17 0.04 0.22 2 6 0.03 -0.28 0.16 0.02 0.02 -0.05 0.05 0.01 -0.09 3 6 -0.03 -0.28 -0.16 0.02 -0.02 -0.05 -0.05 0.01 0.09 4 6 0.04 -0.01 -0.09 0.01 0.00 0.00 0.17 0.04 -0.22 5 6 -0.14 0.29 -0.04 0.02 0.00 0.01 -0.01 -0.04 0.06 6 6 0.14 0.29 0.04 0.02 0.00 0.01 0.01 -0.04 -0.06 7 1 -0.03 -0.25 0.20 0.31 -0.05 -0.27 0.33 -0.04 -0.29 8 1 0.03 -0.25 -0.20 0.31 0.05 -0.27 -0.33 -0.05 0.29 9 1 -0.22 0.30 0.10 0.02 -0.01 0.00 -0.25 -0.05 0.37 10 1 0.22 0.30 -0.10 0.02 0.01 0.00 0.25 -0.05 -0.37 11 8 -0.15 -0.03 -0.07 -0.01 -0.01 -0.01 -0.03 0.00 0.06 12 8 0.15 -0.03 0.07 -0.01 0.01 -0.01 0.03 0.00 -0.06 13 6 0.00 0.02 0.00 0.05 0.00 0.26 0.00 -0.01 0.00 14 6 0.02 0.01 0.00 -0.01 0.21 0.01 0.00 0.00 0.00 15 6 0.00 0.01 0.01 -0.11 0.04 -0.08 0.00 0.00 -0.01 16 6 0.00 0.01 -0.01 -0.11 -0.04 -0.08 0.00 0.00 0.01 17 6 -0.02 0.01 0.00 -0.01 -0.21 0.01 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.34 0.00 0.43 0.00 0.01 0.00 19 1 0.00 0.05 0.00 0.17 0.00 -0.02 0.00 -0.05 0.00 20 1 0.00 0.01 0.02 -0.07 0.19 -0.03 0.00 -0.01 0.00 21 1 0.00 0.00 0.03 0.04 -0.12 -0.06 0.01 0.01 -0.03 22 1 0.00 0.00 -0.03 0.04 0.12 -0.06 -0.01 0.01 0.03 23 1 0.00 0.01 -0.02 -0.07 -0.19 -0.03 0.00 -0.01 0.00 19 20 21 A A A Frequencies -- 749.4814 757.0434 802.6301 Red. masses -- 5.9418 6.8748 1.2043 Frc consts -- 1.9665 2.3214 0.4571 IR Inten -- 0.0865 2.5359 21.8943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 -0.18 0.01 0.00 0.00 0.00 2 6 0.02 -0.04 0.04 -0.08 0.23 -0.14 -0.01 0.02 -0.01 3 6 -0.02 -0.04 -0.04 0.08 0.23 0.14 -0.01 -0.02 -0.01 4 6 0.00 0.04 0.00 0.00 -0.18 -0.01 0.00 0.00 0.00 5 6 0.03 -0.05 0.02 -0.12 0.21 -0.08 0.04 0.00 -0.02 6 6 -0.03 -0.05 -0.02 0.12 0.21 0.08 0.04 0.00 -0.02 7 1 0.00 -0.05 0.04 0.10 0.30 -0.20 0.43 -0.10 -0.36 8 1 0.00 -0.05 -0.04 -0.10 0.30 0.20 0.43 0.10 -0.36 9 1 0.03 -0.07 0.00 -0.11 0.29 0.01 -0.14 -0.01 0.20 10 1 -0.03 -0.07 0.00 0.11 0.29 -0.01 -0.14 0.01 0.20 11 8 0.00 0.05 0.01 0.02 -0.22 -0.02 0.00 0.00 0.00 12 8 0.00 0.05 -0.01 -0.02 -0.22 0.02 0.00 0.00 0.00 13 6 0.00 -0.17 0.00 0.00 -0.06 0.00 -0.04 0.00 -0.03 14 6 0.12 -0.16 0.13 0.03 -0.04 0.04 -0.01 -0.06 0.03 15 6 0.21 0.25 0.18 0.06 0.06 0.05 0.01 0.01 0.01 16 6 -0.21 0.25 -0.18 -0.06 0.06 -0.05 0.01 -0.01 0.01 17 6 -0.12 -0.16 -0.13 -0.03 -0.04 -0.04 -0.01 0.06 0.03 18 1 0.00 -0.16 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 19 1 0.00 0.14 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 20 1 -0.23 -0.24 0.07 -0.01 -0.07 -0.05 -0.22 -0.05 0.22 21 1 0.23 0.14 0.24 0.07 0.04 0.06 -0.05 0.03 0.05 22 1 -0.23 0.14 -0.24 -0.07 0.04 -0.06 -0.05 -0.03 0.05 23 1 0.23 -0.24 -0.07 0.01 -0.07 0.05 -0.22 0.05 0.22 22 23 24 A A A Frequencies -- 831.2775 864.8754 868.8666 Red. masses -- 1.2278 2.1797 1.1097 Frc consts -- 0.4999 0.9606 0.4936 IR Inten -- 78.3590 59.4089 14.8531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.06 0.02 -0.08 0.01 0.01 -0.01 2 6 0.00 -0.01 0.02 -0.07 0.04 -0.05 -0.02 -0.02 0.00 3 6 0.00 0.01 0.02 -0.07 -0.04 -0.05 0.02 -0.02 0.00 4 6 -0.01 0.00 0.01 0.06 -0.02 -0.08 -0.01 0.01 0.01 5 6 0.00 0.00 -0.03 0.01 -0.01 0.14 -0.01 0.00 -0.01 6 6 0.00 0.00 -0.03 0.01 0.01 0.14 0.01 0.00 0.01 7 1 0.10 -0.04 -0.07 0.00 0.02 -0.09 0.09 -0.09 -0.11 8 1 0.10 0.04 -0.07 0.00 -0.02 -0.09 -0.09 -0.09 0.11 9 1 -0.09 0.00 0.11 0.39 -0.04 -0.41 -0.01 -0.03 -0.04 10 1 -0.09 0.00 0.11 0.39 0.04 -0.41 0.00 -0.03 0.05 11 8 0.00 0.01 0.00 -0.01 -0.06 0.01 0.00 0.01 0.00 12 8 0.00 -0.01 0.00 -0.01 0.06 0.01 0.00 0.01 0.00 13 6 -0.09 0.00 0.03 -0.11 0.00 0.01 0.00 -0.03 0.00 14 6 0.00 -0.03 -0.02 0.01 -0.05 0.00 -0.02 0.01 0.04 15 6 0.00 -0.01 0.05 0.01 0.01 0.02 0.00 0.01 0.03 16 6 0.00 0.02 0.05 0.01 -0.01 0.02 0.00 0.01 -0.03 17 6 0.00 0.03 -0.02 0.01 0.05 0.00 0.02 0.01 -0.03 18 1 0.24 0.00 0.22 0.22 0.00 0.21 0.00 0.30 0.00 19 1 0.06 0.00 -0.33 0.04 0.00 -0.34 0.00 -0.18 0.00 20 1 0.36 -0.03 -0.31 -0.05 -0.04 0.08 0.46 -0.01 -0.42 21 1 0.21 0.07 -0.26 0.01 0.04 -0.02 0.10 0.00 -0.06 22 1 0.21 -0.07 -0.26 0.01 -0.04 -0.02 -0.10 0.00 0.06 23 1 0.36 0.03 -0.31 -0.05 0.04 0.09 -0.46 -0.01 0.42 25 26 27 A A A Frequencies -- 893.7307 907.5662 937.9077 Red. masses -- 2.4271 1.6191 1.6750 Frc consts -- 1.1422 0.7857 0.8681 IR Inten -- 1.7187 50.2195 15.3824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.05 0.04 -0.03 -0.05 -0.01 -0.03 0.01 2 6 -0.11 0.03 -0.09 0.04 0.00 0.05 0.13 0.01 0.01 3 6 -0.11 -0.03 -0.09 0.04 0.00 0.06 -0.13 0.01 -0.01 4 6 -0.03 -0.06 0.05 0.04 0.03 -0.05 0.01 -0.03 -0.01 5 6 0.13 -0.02 0.05 -0.08 0.01 0.00 0.09 0.02 0.04 6 6 0.13 0.02 0.05 -0.08 -0.01 0.00 -0.09 0.02 -0.04 7 1 -0.14 0.13 0.01 0.18 -0.11 -0.11 -0.16 0.30 0.37 8 1 -0.14 -0.13 0.01 0.18 0.11 -0.11 0.16 0.30 -0.37 9 1 -0.06 -0.07 0.24 0.11 0.03 -0.22 0.10 0.20 0.20 10 1 -0.06 0.07 0.24 0.11 -0.03 -0.22 -0.10 0.20 -0.20 11 8 0.01 -0.08 -0.01 -0.01 0.03 0.01 0.00 -0.03 0.00 12 8 0.01 0.08 -0.01 -0.01 -0.03 0.01 0.00 -0.03 0.00 13 6 0.09 0.00 -0.04 0.08 0.00 -0.05 0.00 -0.01 0.00 14 6 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 15 6 -0.05 0.00 0.04 -0.06 0.01 0.05 0.00 0.00 0.02 16 6 -0.05 0.00 0.04 -0.06 -0.01 0.05 0.00 0.00 -0.02 17 6 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 18 1 -0.22 0.00 -0.22 -0.19 0.00 -0.21 0.00 0.41 0.00 19 1 -0.05 0.00 0.27 -0.04 0.00 0.24 0.00 -0.25 0.00 20 1 -0.03 0.01 0.01 -0.11 0.00 0.07 0.07 -0.01 -0.07 21 1 0.33 0.03 -0.38 0.33 0.04 -0.39 0.04 0.00 -0.03 22 1 0.33 -0.03 -0.38 0.33 -0.04 -0.39 -0.04 0.00 0.03 23 1 -0.03 -0.01 0.01 -0.11 0.00 0.07 -0.07 -0.01 0.07 28 29 30 A A A Frequencies -- 961.0133 972.7174 985.6094 Red. masses -- 1.4902 1.3863 1.6623 Frc consts -- 0.8109 0.7728 0.9514 IR Inten -- 2.3920 0.4943 2.2378 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.05 -0.01 -0.04 2 6 0.02 0.01 0.10 0.00 0.00 -0.01 -0.01 0.00 0.05 3 6 -0.02 0.01 -0.10 0.00 0.00 0.01 0.01 0.00 -0.05 4 6 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.05 -0.01 0.04 5 6 0.03 0.01 0.10 0.01 0.00 -0.02 0.11 0.00 -0.10 6 6 -0.03 0.01 -0.10 -0.01 0.00 0.02 -0.11 0.00 0.10 7 1 0.50 0.06 -0.18 -0.07 0.02 0.05 0.21 -0.01 -0.10 8 1 -0.50 0.06 0.18 0.07 0.02 -0.05 -0.21 -0.02 0.10 9 1 0.31 0.19 -0.12 -0.07 0.00 0.09 -0.31 0.05 0.52 10 1 -0.31 0.19 0.12 0.07 0.00 -0.09 0.31 0.05 -0.52 11 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 6 -0.01 0.00 0.00 -0.09 0.00 0.10 0.02 0.00 -0.03 16 6 0.01 0.00 0.00 0.09 0.00 -0.10 -0.02 0.00 0.03 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.00 -0.23 0.00 0.00 -0.34 0.00 0.00 -0.16 0.00 19 1 0.00 0.13 0.00 0.00 0.26 0.00 0.00 0.15 0.00 20 1 0.02 0.01 0.00 0.00 0.00 0.00 0.05 0.00 -0.05 21 1 0.03 0.00 -0.04 0.39 0.06 -0.47 -0.09 0.00 0.09 22 1 -0.03 0.00 0.04 -0.39 0.06 0.47 0.09 -0.01 -0.09 23 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 0.05 31 32 33 A A A Frequencies -- 989.2413 1019.1207 1061.1081 Red. masses -- 1.5612 1.3404 1.4083 Frc consts -- 0.9001 0.8202 0.9342 IR Inten -- 11.7020 0.7647 13.9661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 -0.01 0.00 0.02 0.01 0.00 0.01 2 6 -0.05 -0.01 0.03 0.04 -0.01 -0.04 0.00 0.00 -0.01 3 6 -0.05 0.01 0.03 -0.04 -0.01 0.04 0.00 0.00 -0.01 4 6 0.01 -0.01 -0.04 0.01 0.00 -0.02 0.01 0.00 0.01 5 6 0.02 -0.01 0.04 -0.01 0.00 0.02 -0.01 0.00 0.00 6 6 0.02 0.01 0.04 0.01 0.00 -0.02 -0.01 0.00 0.00 7 1 0.17 -0.15 -0.21 -0.16 0.07 0.14 -0.01 0.05 0.03 8 1 0.17 0.15 -0.21 0.16 0.07 -0.14 -0.01 -0.05 0.03 9 1 0.05 -0.06 -0.07 0.06 0.02 -0.05 0.01 0.03 0.01 10 1 0.05 0.06 -0.07 -0.06 0.02 0.05 0.01 -0.03 0.01 11 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.10 0.00 -0.01 0.00 0.04 0.00 0.06 0.00 0.13 14 6 -0.08 -0.01 0.05 -0.06 -0.04 0.06 -0.01 -0.07 -0.04 15 6 0.03 -0.01 -0.04 0.02 0.01 -0.05 0.02 0.03 0.01 16 6 0.03 0.01 -0.04 -0.02 0.01 0.05 0.02 -0.03 0.01 17 6 -0.08 0.01 0.05 0.06 -0.04 -0.06 -0.01 0.07 -0.04 18 1 -0.18 0.00 -0.18 0.00 -0.47 0.00 0.03 0.00 0.07 19 1 -0.03 0.00 0.28 0.00 0.62 0.00 0.04 0.00 0.14 20 1 0.35 -0.02 -0.36 0.22 -0.03 -0.19 -0.41 -0.23 -0.40 21 1 -0.16 -0.03 0.16 -0.17 0.08 0.07 -0.12 0.25 -0.09 22 1 -0.16 0.03 0.16 0.17 0.08 -0.07 -0.12 -0.25 -0.08 23 1 0.34 0.02 -0.36 -0.22 -0.03 0.19 -0.41 0.23 -0.40 34 35 36 A A A Frequencies -- 1071.7045 1091.8364 1123.6296 Red. masses -- 1.3781 1.4149 1.0349 Frc consts -- 0.9325 0.9938 0.7699 IR Inten -- 13.9221 102.7569 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.08 -0.01 0.04 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 -0.05 0.03 -0.03 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.05 -0.03 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.08 0.01 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.05 0.01 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.00 0.00 0.00 7 1 -0.07 0.02 0.05 0.23 0.45 0.10 0.00 0.00 0.00 8 1 0.07 0.02 -0.05 0.23 -0.45 0.10 0.00 0.00 0.00 9 1 0.01 0.01 0.01 0.17 0.40 0.11 0.01 0.00 0.00 10 1 -0.01 0.01 -0.01 0.17 -0.40 0.11 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.07 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 14 6 -0.04 0.10 0.04 -0.02 -0.01 0.02 -0.01 0.03 -0.01 15 6 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 16 6 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 6 0.04 0.10 -0.04 -0.02 0.01 0.02 0.01 0.03 0.01 18 1 0.00 -0.64 0.00 -0.03 0.00 -0.03 0.00 0.23 0.00 19 1 0.00 -0.46 0.00 -0.01 0.00 0.02 0.00 0.37 0.00 20 1 0.00 0.08 -0.03 0.11 0.01 -0.02 -0.38 -0.14 -0.38 21 1 0.18 -0.31 0.17 -0.02 -0.01 0.02 0.14 -0.26 0.10 22 1 -0.18 -0.31 -0.17 -0.02 0.01 0.02 -0.14 -0.26 -0.10 23 1 0.00 0.08 0.03 0.11 -0.01 -0.02 0.38 -0.14 0.38 37 38 39 A A A Frequencies -- 1137.6384 1169.0764 1219.9096 Red. masses -- 1.0238 1.0264 1.7941 Frc consts -- 0.7807 0.8265 1.5731 IR Inten -- 0.7922 6.3080 0.0817 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 0.14 0.00 0.11 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 -0.03 3 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 0.01 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.14 0.00 -0.11 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 -0.01 0.02 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.01 -0.02 7 1 0.00 0.00 0.00 -0.21 -0.39 -0.14 -0.27 -0.39 -0.12 8 1 0.00 0.00 0.00 -0.21 0.39 -0.14 0.27 -0.39 0.12 9 1 -0.01 -0.02 -0.01 0.22 0.45 0.19 0.22 0.39 0.16 10 1 -0.01 0.02 -0.01 0.22 -0.45 0.19 -0.22 0.39 -0.16 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 13 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 18 1 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.04 0.00 19 1 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.01 0.00 20 1 0.21 0.11 0.25 -0.02 0.01 0.02 0.00 0.01 0.03 21 1 -0.30 0.49 -0.21 0.00 0.02 -0.01 -0.01 0.01 0.00 22 1 -0.30 -0.49 -0.21 0.00 -0.02 -0.01 0.01 0.01 0.00 23 1 0.21 -0.11 0.25 -0.02 -0.01 0.02 0.00 0.01 -0.03 40 41 42 A A A Frequencies -- 1235.7427 1236.5348 1263.6922 Red. masses -- 2.0445 2.2084 1.7822 Frc consts -- 1.8395 1.9895 1.6768 IR Inten -- 9.5525 2.1168 2.0979 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.04 0.01 -0.01 0.01 0.00 -0.01 8 1 -0.01 0.01 0.00 0.04 -0.01 -0.01 -0.01 0.00 0.01 9 1 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.28 0.00 -0.08 0.00 -0.13 0.00 0.10 0.00 14 6 -0.01 -0.08 -0.02 0.01 0.16 0.07 -0.07 -0.10 -0.10 15 6 0.04 -0.02 0.03 0.07 0.07 0.05 -0.01 0.07 0.00 16 6 -0.04 -0.02 -0.03 0.07 -0.07 0.05 0.01 0.07 0.00 17 6 0.01 -0.08 0.02 0.01 -0.16 0.07 0.07 -0.10 0.10 18 1 0.00 -0.33 0.00 -0.31 0.00 -0.25 0.00 0.11 0.00 19 1 0.00 -0.63 0.00 0.07 0.00 -0.48 0.00 0.11 0.00 20 1 -0.21 -0.18 -0.33 -0.22 0.03 -0.30 0.24 0.05 0.22 21 1 -0.04 0.12 -0.04 -0.08 0.31 -0.03 0.30 -0.46 0.21 22 1 0.04 0.12 0.04 -0.08 -0.31 -0.03 -0.30 -0.46 -0.21 23 1 0.21 -0.18 0.33 -0.23 -0.03 -0.30 -0.24 0.05 -0.22 43 44 45 A A A Frequencies -- 1268.0367 1289.6379 1307.1235 Red. masses -- 1.2832 2.1757 2.0354 Frc consts -- 1.2157 2.1320 2.0489 IR Inten -- 61.5694 26.7752 21.7176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 0.00 0.05 -0.07 0.01 -0.05 2 6 0.00 0.01 0.00 -0.13 -0.11 -0.11 0.00 -0.01 0.01 3 6 0.00 -0.01 0.00 0.13 -0.11 0.11 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.08 0.00 -0.05 0.07 0.01 0.05 5 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.13 -0.11 -0.10 6 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.13 -0.11 0.10 7 1 -0.01 0.00 0.00 0.25 0.59 0.18 0.08 0.11 0.03 8 1 -0.01 0.00 0.00 -0.25 0.59 -0.18 -0.08 0.11 -0.03 9 1 0.00 0.01 0.01 0.04 0.05 0.03 0.24 0.58 0.20 10 1 0.00 -0.01 0.01 -0.04 0.05 -0.03 -0.24 0.58 -0.20 11 8 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.04 0.00 13 6 -0.06 0.00 -0.13 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.01 0.03 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 15 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.03 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.56 0.00 0.36 0.00 0.03 0.00 0.00 0.00 0.00 19 1 -0.30 0.00 0.64 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.06 -0.02 -0.10 0.00 0.01 0.03 0.00 0.00 -0.01 21 1 -0.01 0.06 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 -0.01 -0.06 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 23 1 -0.06 0.02 -0.10 0.00 0.01 -0.03 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 1316.1770 1341.6512 1474.5914 Red. masses -- 4.3443 3.4082 5.5682 Frc consts -- 4.4341 3.6145 7.1336 IR Inten -- 103.0376 324.0680 33.4751 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.10 0.20 0.00 0.14 -0.05 -0.01 -0.03 2 6 0.04 0.16 -0.06 -0.09 0.01 -0.04 0.06 0.20 0.01 3 6 0.04 -0.16 -0.06 -0.09 -0.01 -0.04 0.06 -0.20 0.01 4 6 0.08 0.02 0.10 0.20 0.00 0.14 -0.05 0.01 -0.03 5 6 -0.04 0.02 -0.04 -0.07 0.03 -0.05 0.01 0.00 0.01 6 6 -0.04 -0.02 -0.04 -0.07 -0.03 -0.05 0.01 0.00 0.01 7 1 -0.34 -0.24 -0.06 -0.18 -0.33 -0.19 -0.09 0.04 0.01 8 1 -0.34 0.24 -0.06 -0.18 0.33 -0.19 -0.09 -0.04 0.01 9 1 -0.14 -0.17 -0.07 -0.21 -0.33 -0.18 0.03 0.05 0.03 10 1 -0.14 0.17 -0.07 -0.21 0.33 -0.18 0.03 -0.05 0.03 11 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.00 12 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.00 13 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.03 0.00 0.03 14 6 0.09 -0.09 0.19 -0.07 0.05 -0.09 -0.18 -0.01 -0.13 15 6 -0.13 0.13 -0.11 0.08 -0.06 0.06 0.10 0.31 0.08 16 6 -0.13 -0.13 -0.11 0.08 0.06 0.06 0.10 -0.31 0.08 17 6 0.09 0.09 0.19 -0.07 -0.05 -0.09 -0.18 0.01 -0.13 18 1 -0.13 0.00 -0.09 0.06 0.00 0.04 0.01 0.00 -0.01 19 1 0.08 0.00 -0.20 -0.05 0.00 0.10 -0.03 0.00 0.10 20 1 0.15 -0.15 -0.14 -0.05 0.09 0.06 0.26 0.18 0.20 21 1 -0.07 0.02 -0.08 0.04 0.00 0.05 0.28 -0.04 0.22 22 1 -0.07 -0.02 -0.08 0.04 0.00 0.05 0.28 0.04 0.22 23 1 0.15 0.15 -0.14 -0.05 -0.09 0.06 0.26 -0.18 0.20 49 50 51 A A A Frequencies -- 1510.0781 1514.5183 1714.0603 Red. masses -- 6.2221 9.2857 12.2726 Frc consts -- 8.3596 12.5492 21.2441 IR Inten -- 14.6894 81.1386 810.3230 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.09 -0.01 -0.05 0.05 0.56 -0.04 2 6 -0.01 0.00 0.01 0.09 0.46 0.04 -0.02 -0.05 -0.02 3 6 0.01 0.00 -0.01 0.09 -0.46 0.04 0.02 -0.05 0.02 4 6 -0.01 0.00 0.00 -0.09 0.01 -0.05 -0.05 0.56 0.04 5 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 -0.04 -0.02 6 6 0.00 0.00 0.00 0.02 0.00 0.01 0.01 -0.04 0.02 7 1 0.00 -0.01 -0.01 -0.14 0.06 -0.06 0.05 0.09 0.07 8 1 0.00 -0.01 0.01 -0.14 -0.06 -0.06 -0.05 0.09 -0.07 9 1 0.00 0.00 0.00 0.04 0.09 0.05 0.07 0.10 0.07 10 1 0.00 0.00 0.00 0.04 -0.09 0.05 -0.07 0.10 -0.07 11 8 0.00 0.00 0.00 -0.01 0.04 0.00 0.03 -0.37 -0.03 12 8 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.03 -0.37 0.03 13 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.23 -0.09 0.20 -0.03 0.07 -0.01 0.01 0.00 0.00 15 6 -0.27 0.13 -0.21 0.05 -0.35 0.04 0.00 0.00 0.00 16 6 0.27 0.13 0.21 0.05 0.36 0.04 0.00 0.00 0.00 17 6 -0.23 -0.09 -0.20 -0.03 -0.07 -0.01 -0.01 0.00 0.00 18 1 0.00 -0.14 0.00 -0.04 0.00 -0.03 0.00 0.01 0.00 19 1 0.00 -0.33 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 20 1 0.00 -0.18 -0.06 -0.16 -0.03 -0.15 -0.02 -0.01 0.02 21 1 0.08 -0.39 0.04 -0.15 0.01 -0.11 0.00 0.00 0.00 22 1 -0.08 -0.39 -0.04 -0.15 -0.02 -0.11 0.00 0.00 0.00 23 1 0.00 -0.18 0.06 -0.16 0.02 -0.15 0.02 -0.01 -0.02 52 53 54 A A A Frequencies -- 1728.4052 1753.9244 2707.4659 Red. masses -- 12.4257 10.2575 1.0832 Frc consts -- 21.8707 18.5914 4.6781 IR Inten -- 87.5847 16.3851 84.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.57 -0.04 -0.04 -0.04 -0.02 0.00 0.00 0.00 2 6 -0.03 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 -0.03 0.00 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.05 -0.57 -0.04 -0.04 0.04 -0.02 0.00 0.00 0.00 5 6 0.03 0.09 0.03 0.05 0.64 0.05 0.00 0.00 0.00 6 6 0.03 -0.09 0.03 0.06 -0.64 0.05 0.00 0.00 0.00 7 1 0.04 0.10 0.02 0.01 0.02 0.01 0.00 0.00 0.00 8 1 0.04 -0.10 0.02 0.01 -0.02 0.01 0.00 0.00 0.00 9 1 -0.06 -0.09 -0.07 -0.20 0.13 -0.16 -0.01 0.01 -0.01 10 1 -0.06 0.09 -0.07 -0.20 -0.13 -0.16 -0.01 -0.01 -0.01 11 8 -0.03 0.36 0.03 0.00 -0.07 -0.01 0.00 0.00 0.00 12 8 -0.03 -0.36 0.03 0.00 0.07 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 -0.03 14 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.44 0.00 0.68 19 1 -0.01 0.00 0.04 0.00 0.00 -0.01 -0.53 0.00 -0.23 20 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.04 0.01 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.04 0.01 55 56 57 A A A Frequencies -- 2730.8118 2736.1438 2748.5050 Red. masses -- 1.0758 1.0789 1.0702 Frc consts -- 4.7267 4.7590 4.7634 IR Inten -- 92.6627 51.6401 83.1128 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.02 7 1 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.01 8 1 0.02 0.02 0.03 -0.01 -0.02 -0.02 0.00 0.00 -0.01 9 1 -0.01 0.01 -0.01 0.01 0.00 0.00 0.48 -0.38 0.35 10 1 0.01 0.01 0.01 0.01 0.00 0.00 -0.48 -0.38 -0.35 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.05 -0.01 0.01 -0.05 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 6 0.01 0.05 0.01 0.01 0.05 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 20 1 0.13 -0.67 0.16 -0.13 0.65 -0.15 0.00 0.00 0.00 21 1 0.06 0.06 0.06 -0.11 -0.11 -0.10 0.03 0.03 0.03 22 1 -0.06 0.06 -0.06 -0.11 0.11 -0.10 -0.03 0.03 -0.03 23 1 -0.13 -0.67 -0.16 -0.13 -0.65 -0.15 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2750.9881 2754.7341 2758.4787 Red. masses -- 1.0745 1.0708 1.0813 Frc consts -- 4.7910 4.7875 4.8478 IR Inten -- 90.5265 81.0452 84.7387 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 -0.02 0.03 -0.04 0.01 -0.01 0.02 3 6 0.00 0.00 0.00 0.02 0.03 0.04 0.01 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.03 0.04 0.32 -0.35 0.52 -0.18 0.20 -0.30 8 1 -0.03 -0.03 -0.04 -0.32 -0.35 -0.52 -0.18 -0.20 -0.30 9 1 -0.03 0.03 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.03 0.03 0.03 0.00 0.00 0.00 0.01 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 -0.03 -0.03 -0.03 16 6 0.03 -0.03 0.03 0.00 0.00 0.00 -0.03 0.03 -0.03 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.05 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.02 20 1 -0.02 0.09 -0.02 0.01 -0.04 0.01 -0.03 0.12 -0.03 21 1 0.41 0.40 0.39 -0.03 -0.03 -0.03 0.33 0.32 0.31 22 1 -0.41 0.40 -0.39 0.03 -0.03 0.03 0.33 -0.32 0.31 23 1 0.02 0.09 0.02 -0.01 -0.04 -0.01 -0.03 -0.12 -0.03 61 62 63 A A A Frequencies -- 2761.3649 2765.8219 2781.3505 Red. masses -- 1.0757 1.0766 1.0508 Frc consts -- 4.8328 4.8525 4.7894 IR Inten -- 344.6574 96.0481 46.5067 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 -0.01 0.01 -0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 7 1 0.10 -0.11 0.17 0.24 -0.26 0.39 -0.02 0.02 -0.03 8 1 0.10 0.11 0.17 0.24 0.26 0.39 -0.02 -0.02 -0.03 9 1 0.44 -0.35 0.33 -0.18 0.15 -0.14 0.00 0.00 0.00 10 1 0.44 0.35 0.33 -0.18 -0.15 -0.14 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.05 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 15 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 16 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 -0.02 0.00 0.03 -0.04 0.00 0.06 -0.35 0.00 0.46 19 1 0.02 0.00 0.01 0.10 0.00 0.04 0.75 0.00 0.26 20 1 -0.01 0.04 -0.01 -0.02 0.11 -0.03 0.00 -0.02 0.01 21 1 0.08 0.08 0.08 0.20 0.20 0.20 -0.05 -0.06 -0.05 22 1 0.08 -0.08 0.08 0.20 -0.20 0.20 -0.05 0.06 -0.05 23 1 -0.01 -0.04 -0.01 -0.02 -0.11 -0.03 0.00 0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1605.737362035.364593051.09168 X 0.99985 0.00002 0.01723 Y -0.00002 1.00000 0.00000 Z -0.01723 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05394 0.04255 0.02839 Rotational constants (GHZ): 1.12393 0.88669 0.59151 2 imaginary frequencies ignored. Zero-point vibrational energy 442672.5 (Joules/Mol) 105.80128 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.59 110.60 186.36 199.23 318.89 (Kelvin) 392.85 578.91 597.98 608.37 612.56 692.55 717.67 796.94 861.21 1025.08 1053.96 1078.34 1089.22 1154.80 1196.02 1244.36 1250.10 1285.88 1305.78 1349.44 1382.68 1399.52 1418.07 1423.30 1466.29 1526.70 1541.94 1570.91 1616.65 1636.81 1682.04 1755.18 1777.96 1779.10 1818.17 1824.42 1855.50 1880.66 1893.68 1930.33 2121.61 2172.66 2179.05 2466.15 2486.79 2523.50 3895.43 3929.02 3936.70 3954.48 3958.05 3963.44 3968.83 3972.98 3979.40 4001.74 Zero-point correction= 0.168605 (Hartree/Particle) Thermal correction to Energy= 0.178637 Thermal correction to Enthalpy= 0.179581 Thermal correction to Gibbs Free Energy= 0.132488 Sum of electronic and zero-point Energies= 0.222251 Sum of electronic and thermal Energies= 0.232282 Sum of electronic and thermal Enthalpies= 0.233227 Sum of electronic and thermal Free Energies= 0.186133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.096 39.937 99.116 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.679 Vibrational 110.319 33.975 27.067 Vibration 1 0.597 1.974 4.474 Vibration 2 0.599 1.965 3.969 Vibration 3 0.612 1.924 2.953 Vibration 4 0.614 1.915 2.825 Vibration 5 0.648 1.808 1.946 Vibration 6 0.676 1.723 1.577 Vibration 7 0.768 1.465 0.954 Vibration 8 0.779 1.436 0.907 Vibration 9 0.785 1.421 0.882 Vibration 10 0.788 1.414 0.873 Vibration 11 0.838 1.291 0.706 Vibration 12 0.854 1.253 0.661 Vibration 13 0.909 1.131 0.536 Vibration 14 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.114816D-60 -60.939999 -140.319532 Total V=0 0.409999D+17 16.612782 38.252345 Vib (Bot) 0.112521D-74 -74.948765 -172.575909 Vib (Bot) 1 0.347144D+01 0.540510 1.244570 Vib (Bot) 2 0.268029D+01 0.428182 0.985926 Vib (Bot) 3 0.157413D+01 0.197041 0.453703 Vib (Bot) 4 0.146907D+01 0.167041 0.384626 Vib (Bot) 5 0.891828D+00 -0.049719 -0.114482 Vib (Bot) 6 0.706696D+00 -0.150767 -0.347154 Vib (Bot) 7 0.442205D+00 -0.354376 -0.815981 Vib (Bot) 8 0.423886D+00 -0.372750 -0.858290 Vib (Bot) 9 0.414359D+00 -0.382623 -0.881022 Vib (Bot) 10 0.410605D+00 -0.386575 -0.890123 Vib (Bot) 11 0.347054D+00 -0.459603 -1.058275 Vib (Bot) 12 0.329844D+00 -0.481691 -1.109135 Vib (Bot) 13 0.282260D+00 -0.549351 -1.264927 Vib (Bot) 14 0.249826D+00 -0.602362 -1.386989 Vib (V=0) 0.401806D+03 2.604016 5.995969 Vib (V=0) 1 0.400726D+01 0.602848 1.388109 Vib (V=0) 2 0.322653D+01 0.508736 1.171408 Vib (V=0) 3 0.215163D+01 0.332768 0.766227 Vib (V=0) 4 0.205182D+01 0.312140 0.718728 Vib (V=0) 5 0.152243D+01 0.182536 0.420306 Vib (V=0) 6 0.136569D+01 0.135352 0.311660 Vib (V=0) 7 0.116749D+01 0.067254 0.154858 Vib (V=0) 8 0.115550D+01 0.062770 0.144533 Vib (V=0) 9 0.114938D+01 0.060463 0.139222 Vib (V=0) 10 0.114699D+01 0.059560 0.137142 Vib (V=0) 11 0.110864D+01 0.044792 0.103137 Vib (V=0) 12 0.109900D+01 0.040996 0.094398 Vib (V=0) 13 0.107417D+01 0.031073 0.071548 Vib (V=0) 14 0.105894D+01 0.024871 0.057268 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.113040D+07 6.053232 13.938083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003026342 -0.022507509 0.003384116 2 6 -0.005449540 0.029385980 -0.005149737 3 6 -0.005463118 -0.029376210 -0.005147853 4 6 0.003040596 0.022506771 0.003375736 5 6 -0.002486982 -0.015795717 0.000190718 6 6 -0.002489220 0.015795278 0.000186165 7 1 0.007620886 -0.001552743 0.000081913 8 1 0.007620706 0.001549430 0.000096744 9 1 -0.001200681 0.002106437 0.001769980 10 1 -0.001199913 -0.002106168 0.001769505 11 8 0.002778235 -0.019558002 0.000728237 12 8 0.002772672 0.019556298 0.000725468 13 6 -0.007014607 0.000005481 -0.002197629 14 6 0.012783938 0.010128824 0.001174512 15 6 -0.006938991 0.022872222 -0.006923138 16 6 -0.006943424 -0.022863255 -0.006943051 17 6 0.012771571 -0.010139650 0.001166946 18 1 0.001199092 -0.000000617 0.008833901 19 1 -0.003934216 -0.000000066 0.001719040 20 1 -0.004192919 -0.004312195 -0.002323631 21 1 -0.001060692 -0.002024104 0.002894891 22 1 -0.001058766 0.002022515 0.002897084 23 1 -0.004180968 0.004306999 -0.002309915 ------------------------------------------------------------------- Cartesian Forces: Max 0.029385980 RMS 0.009601082 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 --- -0.21039 0.00001 0.00075 0.00130 0.00540 Eigenvalues --- 0.00555 0.00752 0.00923 0.01228 0.01629 Eigenvalues --- 0.02161 0.02500 0.03062 0.03892 0.04707 Eigenvalues --- 0.04755 0.04832 0.04929 0.05154 0.05212 Eigenvalues --- 0.05515 0.05636 0.05803 0.06614 0.08106 Eigenvalues --- 0.08380 0.08492 0.08633 0.09787 0.11617 Eigenvalues --- 0.12482 0.13538 0.15337 0.15711 0.18505 Eigenvalues --- 0.20660 0.21004 0.22222 0.24499 0.25525 Eigenvalues --- 0.26191 0.31302 0.36514 0.36761 0.39353 Eigenvalues --- 0.49536 0.52320 0.54612 0.56324 0.59709 Eigenvalues --- 0.62753 0.67900 0.75085 0.75331 0.76079 Eigenvalues --- 0.78713 0.88397 1.06219 1.07670 1.12802 Eigenvalues --- 1.43693 1.49233 1.52773 Eigenvalue 1 is -2.10D-01 should be greater than 0.000000 Eigenvector: X17 X14 X2 X3 Z2 1 0.39416 0.39374 -0.35357 -0.35319 -0.33634 Z3 Z17 Z14 Y2 Y3 1 -0.33610 0.23363 0.23332 0.14763 -0.14758 Quadratic step=1.583D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.291D-02. Angle between NR and scaled steps= 64.77 degrees. Angle between quadratic step and forces= 53.00 degrees. Linear search not attempted -- first point. TrRot= 0.002990 0.000000 0.000002 -0.000894 0.001507 0.000893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.26088 0.00303 0.00000 0.03519 0.03752 -2.22336 Y1 -2.75859 -0.02251 0.00000 -0.00675 -0.00675 -2.76534 Z1 -0.47102 0.00338 0.00000 0.02939 0.03275 -0.43828 X2 -0.20849 -0.00545 0.00000 -0.03120 -0.03090 -0.23938 Y2 -1.33343 0.02939 0.00000 0.05368 0.05368 -1.27975 Z2 -1.73743 -0.00515 0.00000 -0.04307 -0.04271 -1.78014 X3 -0.20876 -0.00546 0.00000 -0.03120 -0.03089 -0.23965 Y3 1.33366 -0.02938 0.00000 -0.05371 -0.05371 1.27995 Z3 -1.73752 -0.00515 0.00000 -0.04305 -0.04268 -1.78020 X4 -2.26139 0.00304 0.00000 0.03524 0.03757 -2.22381 Y4 2.75845 0.02251 0.00000 0.00674 0.00675 2.76519 Z4 -0.47119 0.00338 0.00000 0.02941 0.03277 -0.43842 X5 -4.14122 -0.00249 0.00000 0.00162 0.00614 -4.13509 Y5 1.26957 -0.01580 0.00000 -0.01047 -0.01047 1.25909 Z5 1.00771 0.00019 0.00000 0.00196 0.00820 1.01591 X6 -4.14099 -0.00249 0.00000 0.00160 0.00611 -4.13488 Y6 -1.27001 0.01580 0.00000 0.01048 0.01048 -1.25953 Z6 1.00780 0.00019 0.00000 0.00194 0.00818 1.01598 X7 0.66649 0.00762 0.00000 0.09383 0.09194 0.75843 Y7 -2.36029 -0.00155 0.00000 0.00283 0.00284 -2.35745 Z7 -3.27855 0.00008 0.00000 0.04249 0.04135 -3.23720 X8 0.66636 0.00762 0.00000 0.09392 0.09203 0.75839 Y8 2.36069 0.00155 0.00000 -0.00285 -0.00284 2.35785 Z8 -3.27845 0.00010 0.00000 0.04264 0.04151 -3.23694 X9 -5.53854 -0.00120 0.00000 -0.00075 0.00530 -5.53325 Y9 2.37328 0.00211 0.00000 0.01176 0.01176 2.38505 Z9 2.03252 0.00177 0.00000 -0.00802 0.00033 2.03285 X10 -5.53809 -0.00120 0.00000 -0.00078 0.00527 -5.53283 Y10 -2.37393 -0.00211 0.00000 -0.01175 -0.01174 -2.38567 Z10 2.03268 0.00177 0.00000 -0.00803 0.00031 2.03299 X11 -2.46610 0.00278 0.00000 0.04680 0.04887 -2.41723 Y11 5.06409 -0.01956 0.00000 -0.02377 -0.02377 5.04032 Z11 -0.63302 0.00073 0.00000 0.01395 0.01761 -0.61541 X12 -2.46503 0.00277 0.00000 0.04673 0.04879 -2.41624 Y12 -5.06428 0.01956 0.00000 0.02376 0.02377 -5.04051 Z12 -0.63271 0.00073 0.00000 0.01392 0.01756 -0.61516 X13 2.18204 -0.00701 0.00000 -0.02867 -0.02176 2.16029 Y13 -0.00009 0.00001 0.00000 0.00001 0.00001 -0.00008 Z13 2.61527 -0.00220 0.00000 -0.00732 -0.01056 2.60470 X14 2.92531 0.01278 0.00000 0.05011 0.05455 2.97986 Y14 2.18339 0.01013 0.00000 0.02005 0.02005 2.20344 Z14 0.93861 0.00117 0.00000 0.02712 0.02264 0.96125 X15 4.93546 -0.00694 0.00000 -0.07168 -0.06961 4.86584 Y15 1.32229 0.02287 0.00000 0.04102 0.04101 1.36330 Z15 -0.57023 -0.00692 0.00000 -0.04022 -0.04755 -0.61778 X16 4.93511 -0.00694 0.00000 -0.07171 -0.06965 4.86546 Y16 -1.32190 -0.02286 0.00000 -0.04096 -0.04097 -1.36286 Z16 -0.57074 -0.00694 0.00000 -0.04027 -0.04760 -0.61834 X17 2.92456 0.01277 0.00000 0.05011 0.05455 2.97910 Y17 -2.18307 -0.01014 0.00000 -0.02009 -0.02009 -2.20316 Z17 0.93760 0.00117 0.00000 0.02712 0.02263 0.96023 X18 3.44602 0.00120 0.00000 -0.04647 -0.03699 3.40903 Y18 -0.00074 0.00000 0.00000 -0.00001 -0.00002 -0.00075 Z18 4.27164 0.00883 0.00000 0.03950 0.03438 4.30602 X19 0.24479 -0.00393 0.00000 -0.03461 -0.02662 0.21817 Y19 0.00013 0.00000 0.00000 0.00002 0.00001 0.00014 Z19 3.31300 0.00172 0.00000 0.00461 0.00430 3.31729 X20 2.58316 -0.00419 0.00000 -0.08322 -0.07814 2.50502 Y20 4.14786 -0.00431 0.00000 -0.01164 -0.01165 4.13621 Z20 1.41237 -0.00232 0.00000 -0.02817 -0.03193 1.38044 X21 6.12654 -0.00106 0.00000 -0.02343 -0.02308 6.10346 Y21 2.51139 -0.00202 0.00000 -0.00210 -0.00210 2.50929 Z21 -1.74101 0.00289 0.00000 -0.00567 -0.01486 -1.75587 X22 6.12588 -0.00106 0.00000 -0.02342 -0.02308 6.10280 Y22 -2.51086 0.00202 0.00000 0.00211 0.00211 -2.50875 Z22 -1.74199 0.00290 0.00000 -0.00566 -0.01486 -1.75685 X23 2.58196 -0.00418 0.00000 -0.08298 -0.07792 2.50404 Y23 -4.14764 0.00431 0.00000 0.01164 0.01163 -4.13601 Z23 1.41059 -0.00231 0.00000 -0.02797 -0.03174 1.37884 Item Value Threshold Converged? Maximum Force 0.029386 0.000450 NO RMS Force 0.009601 0.000300 NO Maximum Displacement 0.092031 0.001800 NO RMS Displacement 0.035964 0.001200 NO Predicted change in Energy=-1.256530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C11H10O2|CAB14|16-Nov-201 6|0||# freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.196406,-1.459781,-0.249255|C,-0.110326,-0.705622,-0 .919409|C,-0.11047,0.705743,-0.919454|C,-1.196674,1.459707,-0.249343|C ,-2.191441,0.671825,0.533258|C,-2.191317,-0.67206,0.533305|H,0.35269,- 1.24901,-1.734933|H,0.352622,1.249223,-1.734879|H,-2.930871,1.255887,1 .075562|H,-2.930633,-1.256229,1.075649|O,-1.305003,2.6798,-0.334981|O, -1.304439,-2.6799,-0.334818|C,1.154688,-0.000045,1.383939|C,1.548007,1 .155398,0.496693|C,2.611731,0.699724,-0.301753|C,2.611546,-0.699518,-0 .302025|C,1.547608,-1.155229,0.496155|H,1.823555,-0.00039,2.260454|H,0 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MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 20:25:59 2016.