Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1204. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_FREQ. 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; -------------- JS_exo_ts_freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30708 0.69803 -0.66303 C -2.30695 -0.69876 -0.66316 C -1.3706 -1.35581 0.13421 C -0.96535 -0.76135 1.43869 C -0.96525 0.76078 1.43875 C -1.37082 1.3552 0.13435 C 1.4246 1.1401 -0.23858 C 0.29168 0.70478 -1.09985 C 0.29235 -0.70526 -1.09979 C 1.4256 -1.13951 -0.23848 O 2.07732 0.00061 0.27383 O 1.88693 -2.21824 0.09799 O 1.88471 2.21941 0.09773 H -1.21233 2.44109 0.03092 H -1.21175 -2.44163 0.03067 H 0.04562 1.14565 1.74452 H -1.69191 1.13033 2.21573 H 0.04552 -1.14643 1.74413 H -1.69205 -1.13079 2.21565 H -2.91553 -1.25504 -1.39051 H -2.91595 1.25433 -1.39014 H -0.06576 -1.34753 -1.90786 H -0.06659 1.34655 -1.90823 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 -2.307078 0.698033 -0.663032 2 6 0 -2.306950 -0.698758 -0.663155 3 6 0 -1.370599 -1.355807 0.134214 4 6 0 -0.965349 -0.761350 1.438694 5 6 0 -0.965248 0.760784 1.438745 6 6 0 -1.370823 1.355202 0.134353 7 6 0 1.424596 1.140095 -0.238581 8 6 0 0.291677 0.704778 -1.099848 9 6 0 0.292345 -0.705264 -1.099793 10 6 0 1.425597 -1.139505 -0.238477 11 8 0 2.077324 0.000607 0.273829 12 8 0 1.886930 -2.218239 0.097992 13 8 0 1.884711 2.219409 0.097730 14 1 0 -1.212329 2.441086 0.030924 15 1 0 -1.211753 -2.441631 0.030668 16 1 0 0.045617 1.145652 1.744521 17 1 0 -1.691905 1.130329 2.215732 18 1 0 0.045523 -1.146427 1.744128 19 1 0 -1.692051 -1.130791 2.215650 20 1 0 -2.915534 -1.255036 -1.390512 21 1 0 -2.915947 1.254334 -1.390140 22 1 0 -0.065759 -1.347525 -1.907863 23 1 0 -0.066591 1.346548 -1.908231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396791 0.000000 3 C 2.393920 1.394369 0.000000 4 C 2.889167 2.494310 1.489723 0.000000 5 C 2.494376 2.889362 2.519140 1.522134 0.000000 6 C 1.394370 2.393973 2.711009 2.519029 1.489719 7 C 3.781662 4.181636 3.765849 3.484334 2.944258 8 C 2.635219 2.985545 2.920973 3.189646 2.833276 9 C 2.986135 2.635722 2.170567 2.833524 3.189829 10 C 4.182064 3.782396 2.829204 2.944915 3.484295 11 O 4.537300 4.537500 3.707765 3.345945 3.345466 12 O 5.164640 4.525129 3.369955 3.472104 4.336717 13 O 4.523764 5.163784 4.835343 4.336583 3.471048 14 H 2.172161 3.396846 3.801594 3.506909 2.205997 15 H 3.396829 2.172200 1.102256 2.206036 3.506980 16 H 3.395857 3.838401 3.294853 2.179963 1.124042 17 H 2.975332 3.465809 3.258347 2.170281 1.126189 18 H 3.838122 3.395519 2.154313 1.124027 2.179993 19 H 3.465496 2.975277 2.118098 1.126163 2.170226 20 H 2.171157 1.099485 2.172963 3.471506 3.983948 21 H 1.099490 2.171164 3.394789 3.983731 3.471514 22 H 3.279851 2.644453 2.423377 3.514585 4.056332 23 H 2.644026 3.279131 3.629703 4.056218 3.514677 6 7 8 9 10 6 C 0.000000 7 C 2.828377 0.000000 8 C 2.170302 1.488216 0.000000 9 C 2.921432 2.330028 1.410042 0.000000 10 C 3.765970 2.279600 2.330046 1.488184 0.000000 11 O 3.707303 1.409628 2.360377 2.360348 1.409631 12 O 4.835675 3.406676 3.538881 2.503295 1.220535 13 O 3.368486 1.220545 2.503209 3.538842 3.406776 14 H 1.102253 2.952725 2.560360 3.666345 4.455543 15 H 3.801578 4.455513 3.665823 2.560317 2.953572 16 H 2.154728 2.415431 2.888832 3.402482 3.325443 17 H 2.117971 3.966904 3.886999 4.277775 4.571007 18 H 3.294778 3.325832 3.402316 2.888500 2.415652 19 H 3.258089 4.570958 4.277501 3.887295 3.967688 20 H 3.394803 5.089236 3.769822 3.267607 4.492878 21 H 2.172938 4.492155 3.267282 3.770605 5.089774 22 H 3.630230 3.346030 2.234412 1.092573 2.248169 23 H 2.423478 2.248109 1.092569 2.234354 3.345917 11 12 13 14 15 11 O 0.000000 12 O 2.233931 0.000000 13 O 2.234098 4.437649 0.000000 14 H 4.103262 5.596357 3.105682 0.000000 15 H 4.103862 3.107454 5.596238 4.882717 0.000000 16 H 2.757154 4.173398 2.692052 2.489376 4.169757 17 H 4.387977 5.339081 4.297000 2.592578 4.214730 18 H 2.757840 2.692457 4.173978 4.169833 2.488823 19 H 4.388498 4.298386 5.338787 4.214435 2.592901 20 H 5.410666 5.119284 6.109745 4.310766 2.516074 21 H 5.410488 6.110722 5.117758 2.515972 4.310815 22 H 3.342162 2.931653 4.533184 4.407617 2.503652 23 H 3.342052 4.533087 2.931441 2.504207 4.406929 16 17 18 19 20 16 H 0.000000 17 H 1.800349 0.000000 18 H 2.292079 2.902531 0.000000 19 H 2.902352 2.261120 1.800484 0.000000 20 H 4.935600 4.493577 4.313424 3.810086 0.000000 21 H 4.313789 3.809983 4.935341 4.493157 2.509370 22 H 4.423601 5.078203 3.659216 4.437923 2.897831 23 H 3.659993 4.437958 4.423485 5.077964 3.892653 21 22 23 21 H 0.000000 22 H 3.893749 0.000000 23 H 2.897542 2.694073 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 -2.307078 0.698033 -0.663032 2 6 0 -2.306950 -0.698758 -0.663155 3 6 0 -1.370599 -1.355807 0.134214 4 6 0 -0.965349 -0.761350 1.438694 5 6 0 -0.965248 0.760784 1.438745 6 6 0 -1.370823 1.355202 0.134353 7 6 0 1.424596 1.140095 -0.238581 8 6 0 0.291677 0.704778 -1.099848 9 6 0 0.292345 -0.705264 -1.099793 10 6 0 1.425597 -1.139505 -0.238477 11 8 0 2.077324 0.000607 0.273829 12 8 0 1.886930 -2.218239 0.097992 13 8 0 1.884711 2.219409 0.097730 14 1 0 -1.212329 2.441086 0.030924 15 1 0 -1.211753 -2.441631 0.030668 16 1 0 0.045617 1.145652 1.744521 17 1 0 -1.691905 1.130329 2.215732 18 1 0 0.045523 -1.146427 1.744128 19 1 0 -1.692051 -1.130791 2.215650 20 1 0 -2.915534 -1.255036 -1.390512 21 1 0 -2.915947 1.254334 -1.390140 22 1 0 -0.065759 -1.347525 -1.907863 23 1 0 -0.066591 1.346548 -1.908231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201611 0.8808853 0.6753934 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 470.5636412709 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) = -0.504197333602E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.45D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.44D-09 Max=9.04D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 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 -- -1.55558 -1.45665 -1.44458 -1.36913 -1.23240 Alpha occ. eigenvalues -- -1.19011 -1.18109 -0.97165 -0.89235 -0.86946 Alpha occ. eigenvalues -- -0.83229 -0.81029 -0.67967 -0.66425 -0.65440 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58326 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54278 -0.52983 -0.52324 Alpha occ. eigenvalues -- -0.48017 -0.46963 -0.45538 -0.45531 -0.44544 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36671 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02011 0.03384 0.05259 0.06311 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10605 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13250 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148896 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149006 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080751 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151521 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080762 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 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 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 C 3.677313 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205082 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205225 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677292 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.264516 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263240 13 O 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 H 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263269 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861902 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892476 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897127 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892524 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 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 H 0.897107 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859923 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859924 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829359 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829385 Mulliken charges: 1 1 C -0.148896 2 C -0.149006 3 C -0.080751 4 C -0.151511 5 C -0.151521 6 C -0.080762 7 C 0.322687 8 C -0.205082 9 C -0.205225 10 C 0.322708 11 O -0.264516 12 O -0.263240 13 O -0.263269 14 H 0.138111 15 H 0.138098 16 H 0.107524 17 H 0.102873 18 H 0.107476 19 H 0.102893 20 H 0.140077 21 H 0.140076 22 H 0.170641 23 H 0.170615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008820 2 C -0.008928 3 C 0.057346 4 C 0.058858 5 C 0.058876 6 C 0.057349 7 C 0.322687 8 C -0.034467 9 C -0.034584 10 C 0.322708 11 O -0.264516 12 O -0.263240 13 O -0.263269 APT charges: 1 1 C -0.156786 2 C -0.157155 3 C -0.119482 4 C -0.063145 5 C -0.063113 6 C -0.119894 7 C 1.154830 8 C -0.135646 9 C -0.136308 10 C 1.155119 11 O -0.819608 12 O -0.718180 13 O -0.718083 14 H 0.098388 15 H 0.098350 16 H 0.057146 17 H 0.058105 18 H 0.057090 19 H 0.058125 20 H 0.140664 21 H 0.140661 22 H 0.094505 23 H 0.094399 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016125 2 C -0.016490 3 C -0.021132 4 C 0.052070 5 C 0.052138 6 C -0.021506 7 C 1.154830 8 C -0.041247 9 C -0.041803 10 C 1.155119 11 O -0.819608 12 O -0.718180 13 O -0.718083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2709 Y= -0.0017 Z= -1.7789 Tot= 5.5630 N-N= 4.705636412709D+02 E-N=-8.432785661276D+02 KE=-4.715056156826D+01 Exact polarizability: 112.813 -0.020 122.740 7.074 0.006 70.251 Approx polarizability: 87.619 -0.029 117.872 8.110 0.006 51.664 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 --- -812.1270 -2.5317 -1.8337 -0.1251 -0.0046 0.6261 Low frequencies --- 2.4718 60.8967 123.8806 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3348328 16.5204544 8.9795322 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 -- -812.1270 60.8965 123.8806 Red. masses -- 7.0416 4.4897 7.1643 Frc consts -- 2.7363 0.0098 0.0648 IR Inten -- 97.0349 0.5529 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 0.04 0.10 0.07 0.08 0.15 -0.02 2 6 -0.05 0.09 -0.05 -0.04 0.10 -0.07 -0.08 0.15 0.02 3 6 0.32 0.07 -0.16 -0.10 -0.04 -0.12 -0.15 0.06 0.03 4 6 0.00 0.00 0.00 -0.10 -0.18 -0.05 -0.05 0.04 0.00 5 6 0.00 0.00 0.00 0.10 -0.18 0.05 0.04 0.04 0.00 6 6 0.32 -0.07 -0.16 0.10 -0.04 0.12 0.15 0.06 -0.03 7 6 -0.02 0.00 -0.01 0.00 0.04 -0.09 -0.11 -0.07 0.00 8 6 -0.25 0.12 0.23 -0.01 -0.03 -0.03 -0.01 -0.18 -0.06 9 6 -0.25 -0.12 0.23 0.01 -0.03 0.03 0.01 -0.18 0.06 10 6 -0.02 0.00 -0.01 0.00 0.04 0.09 0.11 -0.07 0.00 11 8 -0.01 0.00 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 -0.01 0.07 0.19 0.33 -0.01 -0.11 13 8 0.01 0.00 0.00 0.01 0.07 -0.19 -0.33 -0.01 0.11 14 1 0.04 -0.02 -0.05 0.16 -0.04 0.22 0.30 0.04 -0.05 15 1 0.04 0.02 -0.05 -0.16 -0.04 -0.22 -0.30 0.04 0.05 16 1 -0.02 -0.01 0.08 0.16 -0.33 0.02 0.05 -0.02 0.06 17 1 -0.07 0.03 -0.08 0.19 -0.15 0.12 0.02 0.09 -0.05 18 1 -0.02 0.01 0.08 -0.16 -0.33 -0.02 -0.05 -0.02 -0.06 19 1 -0.07 -0.03 -0.08 -0.19 -0.15 -0.12 -0.02 0.09 0.05 20 1 -0.18 -0.05 0.18 -0.07 0.20 -0.13 -0.15 0.21 0.04 21 1 -0.18 0.05 0.18 0.07 0.20 0.13 0.15 0.21 -0.04 22 1 0.28 0.12 -0.21 0.07 -0.07 0.04 0.00 -0.26 0.13 23 1 0.28 -0.12 -0.21 -0.07 -0.07 -0.04 0.00 -0.26 -0.13 4 5 6 A A A Frequencies -- 139.2846 167.5583 219.0111 Red. masses -- 8.3718 14.4003 4.4547 Frc consts -- 0.0957 0.2382 0.1259 IR Inten -- 4.1472 0.3673 0.2188 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 2 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 5 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 6 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 7 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 8 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 9 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 10 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 11 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 12 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 13 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 14 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 15 1 0.18 0.01 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 16 1 0.24 0.01 -0.05 0.10 0.00 0.01 -0.22 0.20 0.16 17 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 18 1 0.24 -0.01 -0.05 0.10 0.00 0.01 0.22 0.20 -0.16 19 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.12 20 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 21 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 22 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 23 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 7 8 9 A A A Frequencies -- 234.7629 258.1100 359.5159 Red. masses -- 3.8330 1.9077 3.0034 Frc consts -- 0.1245 0.0749 0.2287 IR Inten -- 3.3502 0.1304 2.7970 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 2 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 3 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 4 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 5 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 6 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 7 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.05 8 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 9 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.14 10 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 11 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 12 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 13 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 14 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 15 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 16 1 -0.15 -0.01 0.26 0.27 -0.11 -0.29 -0.20 0.00 0.24 17 1 -0.23 0.01 0.05 0.41 0.21 0.14 -0.33 0.01 -0.12 18 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 19 1 -0.23 -0.01 0.05 -0.41 0.21 -0.14 -0.33 -0.01 -0.12 20 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 21 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 22 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 23 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6207 446.6047 500.8472 Red. masses -- 11.0403 7.0438 2.1236 Frc consts -- 0.9925 0.8278 0.3139 IR Inten -- 19.5921 0.0296 0.0479 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 2 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 3 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 4 6 0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 0.02 5 6 0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 6 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 7 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 8 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 9 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 10 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 11 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 12 8 0.31 0.28 0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 13 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 14 1 -0.12 0.03 0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 15 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 16 1 0.06 -0.01 -0.05 0.05 0.03 0.05 -0.08 0.04 0.11 17 1 0.10 0.01 0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 18 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 19 1 0.10 -0.01 0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 20 1 0.15 0.00 -0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 21 1 0.15 0.00 -0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 22 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 23 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 13 14 15 A A A Frequencies -- 554.8740 581.9470 601.5044 Red. masses -- 6.2298 5.5739 5.5629 Frc consts -- 1.1301 1.1122 1.1859 IR Inten -- 17.4411 0.4690 1.3384 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 2 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 3 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 4 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 5 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 6 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 7 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 8 6 -0.19 -0.14 -0.01 -0.05 -0.01 0.02 0.04 0.01 -0.04 9 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 10 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 11 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 12 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 13 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 14 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 15 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 16 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 17 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 18 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 19 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 20 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 21 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 22 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 23 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2460 698.0730 734.5289 Red. masses -- 6.7822 12.1747 6.0651 Frc consts -- 1.8166 3.4955 1.9280 IR Inten -- 9.2732 0.8713 4.8154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 3 6 0.02 0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.02 4 6 0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 6 0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 6 6 0.02 -0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 0.02 7 6 -0.27 -0.03 0.33 0.05 -0.39 -0.04 -0.09 0.06 0.30 8 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 9 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 10 6 -0.27 0.03 0.33 0.05 0.39 -0.04 0.09 0.06 -0.30 11 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 0.03 0.00 12 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 -0.09 0.11 0.02 13 8 0.05 -0.05 -0.08 -0.13 -0.38 -0.07 0.09 0.11 -0.02 14 1 0.23 -0.17 -0.13 0.01 0.02 0.01 0.12 -0.04 -0.10 15 1 0.23 0.17 -0.13 0.01 -0.02 0.01 -0.12 -0.04 0.10 16 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 17 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 18 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 20 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 21 1 0.06 0.06 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 22 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 -0.42 -0.22 0.16 23 1 0.29 0.08 -0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 19 20 21 A A A Frequencies -- 771.5626 802.3185 819.8509 Red. masses -- 5.8246 1.1455 1.2136 Frc consts -- 2.0429 0.4344 0.4806 IR Inten -- 7.5722 72.1016 0.3618 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 2 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 3 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 4 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 5 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 6 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 7 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 8 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 9 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 10 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 11 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 15 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 16 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 17 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 18 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 19 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 20 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 21 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 22 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 23 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 22 23 24 A A A Frequencies -- 877.5792 891.8791 971.0451 Red. masses -- 1.5091 1.1532 1.4841 Frc consts -- 0.6847 0.5405 0.8245 IR Inten -- 1.2833 13.6569 1.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 0.05 0.01 -0.04 0.00 0.03 -0.09 2 6 -0.08 -0.04 -0.02 0.05 -0.01 -0.04 0.00 0.03 0.09 3 6 -0.03 0.08 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.01 4 6 -0.03 -0.02 0.06 -0.02 0.01 0.00 0.02 0.02 -0.07 5 6 0.03 -0.02 -0.06 -0.02 -0.01 0.00 -0.02 0.02 0.07 6 6 0.03 0.08 -0.01 0.01 -0.02 -0.01 0.01 -0.05 -0.01 7 6 0.02 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 8 6 0.00 -0.04 0.02 0.00 -0.02 0.01 -0.06 0.01 0.02 9 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.06 0.01 -0.02 10 6 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 11 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.51 0.18 0.28 0.24 -0.06 -0.09 -0.18 -0.01 0.15 15 1 0.51 0.18 -0.28 0.24 0.06 -0.09 0.18 -0.01 -0.15 16 1 -0.03 -0.03 0.11 0.04 -0.08 -0.07 0.02 0.02 -0.05 17 1 -0.14 -0.03 -0.19 0.06 0.09 0.02 0.11 0.00 0.18 18 1 0.03 -0.03 -0.11 0.04 0.08 -0.07 -0.02 0.02 0.05 19 1 0.14 -0.03 0.19 0.06 -0.09 0.02 -0.11 0.00 -0.18 20 1 0.05 -0.01 -0.15 -0.29 -0.06 0.28 0.25 0.03 -0.13 21 1 -0.05 -0.01 0.15 -0.29 0.06 0.28 -0.25 0.03 0.13 22 1 -0.02 -0.07 0.02 -0.38 -0.09 0.28 -0.41 -0.16 0.32 23 1 0.02 -0.07 -0.02 -0.38 0.09 0.28 0.41 -0.16 -0.32 25 26 27 A A A Frequencies -- 976.7411 984.8326 996.8485 Red. masses -- 1.3222 1.4609 2.0549 Frc consts -- 0.7432 0.8348 1.2031 IR Inten -- 0.0541 2.7329 0.1084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 2 6 -0.02 0.00 0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 3 6 0.07 0.04 -0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 4 6 -0.03 0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 0.03 5 6 -0.03 -0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 6 6 0.07 -0.04 -0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 7 6 -0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 8 6 0.01 0.00 -0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 9 6 0.01 0.00 -0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 10 6 -0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 0.01 11 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.37 0.05 0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 15 1 -0.37 -0.05 0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 16 1 0.04 -0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 17 1 0.03 0.15 -0.06 0.03 0.01 0.04 0.08 -0.14 0.13 18 1 0.04 0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 19 1 0.03 -0.15 -0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 20 1 0.20 0.00 -0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 21 1 0.20 0.00 -0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 22 1 -0.26 -0.17 0.23 0.24 0.13 -0.22 -0.28 -0.11 0.22 23 1 -0.26 0.17 0.23 -0.24 0.13 0.22 0.28 -0.11 -0.22 28 29 30 A A A Frequencies -- 1059.2072 1063.8170 1068.9621 Red. masses -- 1.6389 2.0734 2.1179 Frc consts -- 1.0833 1.3825 1.4259 IR Inten -- 0.0498 1.9167 19.0650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 0.02 0.02 0.00 0.00 0.03 2 6 0.02 0.00 0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 3 6 0.06 0.03 -0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 4 6 -0.13 0.00 -0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 5 6 0.13 0.00 0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 6 6 -0.06 0.03 0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 7 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 8 6 0.00 0.00 0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 9 6 0.00 0.00 -0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 10 6 0.00 0.00 0.03 0.00 0.01 -0.01 0.03 -0.03 0.05 11 8 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 12 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 13 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 14 1 0.17 -0.03 -0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 15 1 -0.16 -0.03 0.17 0.31 0.08 0.41 0.06 0.00 -0.06 16 1 0.01 -0.11 0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 17 1 -0.21 -0.05 -0.24 -0.04 -0.18 -0.08 0.04 0.04 0.02 18 1 -0.01 -0.11 -0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 19 1 0.21 -0.04 0.24 -0.04 0.18 -0.08 -0.04 0.03 -0.02 20 1 0.13 -0.15 0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 21 1 -0.13 -0.15 -0.07 0.06 0.16 0.09 0.08 0.08 0.02 22 1 -0.22 0.03 0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 23 1 0.23 0.03 -0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9497 1099.5706 1101.8778 Red. masses -- 1.1732 5.1434 1.6991 Frc consts -- 0.8303 3.6640 1.2154 IR Inten -- 3.2128 2.8622 9.3652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 3 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 4 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 5 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 6 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 7 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 8 6 0.05 -0.03 0.03 0.23 -0.01 0.20 0.03 -0.02 -0.01 9 6 0.05 0.03 0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 10 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 11 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 12 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 13 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 14 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 15 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 16 1 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.12 17 1 0.00 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 18 1 0.02 0.03 0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 19 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 20 1 0.01 0.00 -0.01 0.01 0.03 -0.02 0.15 -0.36 0.20 21 1 0.01 -0.01 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 22 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 23 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 -0.11 0.09 0.14 34 35 36 A A A Frequencies -- 1160.6277 1167.4934 1182.3774 Red. masses -- 1.1603 1.1565 1.2249 Frc consts -- 0.9209 0.9287 1.0089 IR Inten -- 1.3491 3.2413 0.6761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.00 0.01 0.00 -0.04 0.02 -0.03 2 6 -0.03 -0.03 -0.03 0.00 0.01 0.00 -0.04 -0.02 -0.03 3 6 -0.03 -0.03 0.01 -0.01 0.00 0.01 0.02 -0.04 -0.04 4 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 0.02 0.05 5 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 -0.02 0.05 6 6 -0.03 0.03 0.01 0.01 0.00 -0.01 0.02 0.04 -0.04 7 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 9 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.12 0.02 0.08 -0.06 0.00 -0.12 0.20 0.05 0.38 15 1 0.12 -0.02 0.08 0.06 0.00 0.12 0.20 -0.05 0.38 16 1 0.09 -0.35 0.30 -0.07 0.41 -0.08 -0.02 0.08 0.01 17 1 -0.09 0.39 -0.29 0.01 -0.51 0.17 0.05 -0.10 0.12 18 1 0.09 0.35 0.30 0.07 0.41 0.08 -0.02 -0.08 0.01 19 1 -0.09 -0.38 -0.29 -0.02 -0.51 -0.18 0.05 0.10 0.12 20 1 -0.03 -0.01 -0.04 -0.01 0.03 -0.01 -0.21 0.41 -0.22 21 1 -0.03 0.01 -0.04 0.01 0.03 0.01 -0.21 -0.41 -0.22 22 1 0.09 -0.03 -0.01 0.02 0.00 -0.01 -0.08 0.03 0.02 23 1 0.09 0.03 -0.01 -0.02 0.00 0.01 -0.08 -0.03 0.02 37 38 39 A A A Frequencies -- 1198.7087 1203.0784 1208.2690 Red. masses -- 1.4795 1.5014 2.0229 Frc consts -- 1.2526 1.2804 1.7400 IR Inten -- 92.3445 0.8583 162.3320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 2 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 3 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 4 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 5 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 6 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 7 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 8 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 9 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 10 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 11 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 12 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 13 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 14 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.21 -0.25 -0.01 -0.42 15 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 16 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 17 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 18 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 19 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 20 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.25 -0.09 21 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 22 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 23 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7576 1303.9652 1335.9070 Red. masses -- 1.1073 2.6352 1.3207 Frc consts -- 1.0076 2.6399 1.3887 IR Inten -- 3.2087 0.0557 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 2 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 3 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 5 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 6 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 7 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 8 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 9 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 14 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 15 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 16 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 17 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 18 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 19 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 20 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 21 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 22 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 23 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5606 1401.6597 1409.3855 Red. masses -- 8.1537 1.1168 3.5076 Frc consts -- 9.3027 1.2927 4.1050 IR Inten -- 220.4042 5.3967 1.5011 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 2 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 3 6 -0.01 0.00 -0.01 0.00 0.02 0.02 0.01 -0.09 -0.04 4 6 0.00 0.02 -0.01 0.01 -0.06 0.03 0.03 0.29 0.12 5 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 0.03 -0.29 0.12 6 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 0.09 -0.04 7 6 0.33 -0.22 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.33 0.22 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 0.07 -0.35 15 1 -0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 -0.07 -0.35 16 1 -0.06 0.04 0.13 -0.23 0.24 0.39 -0.05 0.28 -0.27 17 1 0.10 0.08 0.05 0.35 0.25 0.19 -0.07 0.19 -0.18 18 1 -0.06 -0.04 0.13 0.23 0.24 -0.40 -0.05 -0.28 -0.26 19 1 0.10 -0.08 0.05 -0.35 0.26 -0.19 -0.07 -0.19 -0.18 20 1 0.00 0.00 0.02 -0.03 0.06 -0.02 0.04 -0.11 -0.01 21 1 0.00 0.00 0.02 0.03 0.06 0.02 0.04 0.11 -0.01 22 1 -0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 0.02 23 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 0.02 46 47 48 A A A Frequencies -- 1415.3132 1442.4927 1470.8586 Red. masses -- 1.1202 2.2875 6.0542 Frc consts -- 1.3220 2.8043 7.7170 IR Inten -- 3.2818 2.8682 95.7429 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 2 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 3 6 0.00 0.01 0.00 0.02 0.07 0.08 0.02 -0.06 0.18 4 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 5 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 6 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 0.02 0.06 0.18 7 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 10 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 11 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.00 -0.01 -0.01 0.05 0.07 0.02 0.13 0.01 -0.11 15 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 0.13 -0.01 -0.11 16 1 -0.23 0.23 0.41 0.02 0.33 -0.32 -0.02 0.11 -0.08 17 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 18 1 -0.23 -0.23 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 19 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 20 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 21 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 22 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 23 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 49 50 51 A A A Frequencies -- 1544.1566 1665.7109 1691.7990 Red. masses -- 4.5791 9.5862 8.3918 Frc consts -- 6.4330 15.6710 14.1516 IR Inten -- 1.8997 14.3073 17.1275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.24 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 2 6 -0.09 -0.24 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 3 6 0.17 -0.01 0.22 -0.11 0.12 -0.17 0.26 -0.13 0.31 4 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 5 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 6 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 8 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.01 0.01 9 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 15 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 16 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 17 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 18 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 19 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 20 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 21 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 22 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 23 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6118 2176.0069 2980.6295 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1395 35.9071 5.6894 IR Inten -- 632.3454 202.2080 0.0429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 8 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 9 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 10 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 13 8 -0.15 -0.34 -0.11 -0.13 -0.31 -0.10 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 16 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 17 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.39 18 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 19 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.33 -0.18 0.38 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3029 3071.8570 3073.0988 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8134 5.8259 5.8517 IR Inten -- 17.0887 11.6958 4.7124 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 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 5 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.38 -0.16 -0.13 0.52 0.19 0.14 -0.48 -0.17 -0.13 17 1 -0.34 0.19 0.39 -0.31 0.14 0.31 0.30 -0.13 -0.30 18 1 -0.38 0.16 -0.14 0.49 -0.17 0.13 0.51 -0.18 0.14 19 1 -0.34 -0.19 0.39 -0.29 -0.13 0.29 -0.32 -0.14 0.32 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1736 3166.3421 3186.6557 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4458 IR Inten -- 57.7005 4.6732 32.5040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 2 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 3 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.68 -0.07 0.10 0.68 -0.07 0.02 0.11 -0.01 15 1 -0.10 0.69 0.07 0.10 -0.67 -0.07 -0.02 0.11 0.01 16 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 0.39 0.35 0.46 21 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 22 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8536 3224.5611 3230.6580 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6199 6.6850 IR Inten -- 59.2709 46.3491 82.8250 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.14 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 15 1 0.02 -0.14 -0.01 0.00 -0.02 0.00 0.00 0.02 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.39 -0.35 -0.45 0.00 0.00 0.00 0.01 0.01 0.01 21 1 -0.38 0.35 -0.45 0.00 0.00 0.00 0.01 -0.01 0.01 22 1 0.01 0.02 0.02 -0.24 -0.42 -0.52 0.23 0.41 0.52 23 1 0.01 -0.02 0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 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: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.100762048.781142672.13314 X 1.00000 0.00001 0.00256 Y -0.00001 1.00000 0.00001 Z -0.00256 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04228 0.03241 Rotational constants (GHZ): 1.22016 0.88089 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486510.4 (Joules/Mol) 116.27877 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.62 178.24 200.40 241.08 315.11 (Kelvin) 337.77 371.36 517.26 562.02 642.56 720.61 798.34 837.29 865.43 970.09 1004.37 1056.82 1110.11 1154.36 1179.58 1262.64 1283.21 1397.12 1405.31 1416.95 1434.24 1523.96 1530.59 1538.00 1576.83 1582.03 1585.35 1669.88 1679.76 1701.18 1724.67 1730.96 1738.43 1788.05 1876.11 1922.07 2002.14 2016.67 2027.79 2036.32 2075.42 2116.23 2221.69 2396.58 2434.12 3019.43 3130.78 4288.46 4321.08 4419.71 4421.50 4553.97 4555.65 4584.88 4599.55 4639.42 4648.19 Zero-point correction= 0.185302 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149541 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.240 98.299 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.279 26.390 Vibration 1 0.597 1.973 4.428 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.967 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.675 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164492D-68 -68.783854 -158.380678 Total V=0 0.281171D+17 16.448971 37.875155 Vib (Bot) 0.172905D-82 -82.762192 -190.566990 Vib (Bot) 1 0.339069D+01 0.530288 1.221032 Vib (Bot) 2 0.164813D+01 0.216991 0.499640 Vib (Bot) 3 0.146014D+01 0.164394 0.378531 Vib (Bot) 4 0.120367D+01 0.080509 0.185379 Vib (Bot) 5 0.903542D+00 -0.044052 -0.101433 Vib (Bot) 6 0.837204D+00 -0.077169 -0.177688 Vib (Bot) 7 0.753213D+00 -0.123082 -0.283408 Vib (Bot) 8 0.509991D+00 -0.292438 -0.673363 Vib (Bot) 9 0.459400D+00 -0.337809 -0.777833 Vib (Bot) 10 0.385036D+00 -0.414499 -0.954418 Vib (Bot) 11 0.327903D+00 -0.484254 -1.115036 Vib (Bot) 12 0.281501D+00 -0.550521 -1.267620 Vib (Bot) 13 0.261338D+00 -0.582797 -1.341940 Vib (Bot) 14 0.247860D+00 -0.605794 -1.394893 Vib (V=0) 0.295551D+03 2.470633 5.688843 Vib (V=0) 1 0.392735D+01 0.594100 1.367966 Vib (V=0) 2 0.222230D+01 0.346803 0.798544 Vib (V=0) 3 0.204337D+01 0.310348 0.714603 Vib (V=0) 4 0.180339D+01 0.256090 0.589669 Vib (V=0) 5 0.153266D+01 0.185446 0.427005 Vib (V=0) 6 0.147515D+01 0.168835 0.388757 Vib (V=0) 7 0.140406D+01 0.147386 0.339370 Vib (V=0) 8 0.121421D+01 0.084292 0.194090 Vib (V=0) 9 0.117901D+01 0.071516 0.164671 Vib (V=0) 10 0.113107D+01 0.053491 0.123166 Vib (V=0) 11 0.109793D+01 0.040575 0.093427 Vib (V=0) 12 0.107380D+01 0.030922 0.071201 Vib (V=0) 13 0.106418D+01 0.027015 0.062203 Vib (V=0) 14 0.105806D+01 0.024512 0.056440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101864D+07 6.008022 13.833982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008468 -0.000019981 0.000004447 2 6 0.000040927 0.000013967 -0.000002541 3 6 -0.000035601 -0.000014331 -0.000015529 4 6 0.000018593 0.000027638 0.000029906 5 6 -0.000031815 -0.000049483 0.000058998 6 6 0.000003167 0.000012257 -0.000013985 7 6 -0.000005182 0.000029831 0.000007024 8 6 0.000050685 0.000045049 -0.000038988 9 6 -0.000040988 -0.000035972 -0.000009945 10 6 -0.000002978 -0.000016416 0.000010910 11 8 0.000008505 0.000037852 -0.000002827 12 8 -0.000001222 -0.000000329 -0.000006045 13 8 0.000019293 -0.000036521 0.000000916 14 1 0.000011026 -0.000000115 -0.000005477 15 1 0.000001714 0.000005354 -0.000000148 16 1 -0.000018474 -0.000003664 -0.000027216 17 1 0.000001522 -0.000009732 0.000001671 18 1 -0.000006652 0.000014753 0.000020314 19 1 0.000001331 -0.000004302 0.000000481 20 1 -0.000001491 -0.000000063 0.000003365 21 1 0.000004800 -0.000001977 -0.000002245 22 1 -0.000003783 0.000005844 -0.000006103 23 1 -0.000021845 0.000000341 -0.000006984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058998 RMS 0.000020826 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 --- -0.26636 0.00078 0.00389 0.00628 0.00646 Eigenvalues --- 0.00877 0.00978 0.01222 0.01641 0.01720 Eigenvalues --- 0.02925 0.02953 0.03820 0.03901 0.04341 Eigenvalues --- 0.04630 0.04811 0.05291 0.05535 0.05552 Eigenvalues --- 0.05617 0.06244 0.06641 0.07583 0.08466 Eigenvalues --- 0.09073 0.10040 0.11250 0.11658 0.13012 Eigenvalues --- 0.15511 0.16254 0.17436 0.19882 0.21675 Eigenvalues --- 0.22597 0.23139 0.25827 0.26357 0.26861 Eigenvalues --- 0.29254 0.33937 0.43694 0.44669 0.56182 Eigenvalues --- 0.63879 0.64263 0.70746 0.76668 0.76890 Eigenvalues --- 0.77074 0.82281 0.86454 0.93686 0.94763 Eigenvalues --- 0.95466 0.95747 1.09596 1.23920 1.34405 Eigenvalues --- 1.35653 2.24293 2.38339 Eigenvalue 1 is -2.66D-01 should be greater than 0.000000 Eigenvector: X6 X3 X8 X9 Z8 1 0.40363 0.40356 -0.35020 -0.35017 0.32550 Z9 Z6 Z3 Y8 Y9 1 0.32550 -0.19251 -0.19235 0.16080 -0.16072 Angle between quadratic step and forces= 73.27 degrees. Linear search not attempted -- first point. TrRot= 0.000024 -0.000069 -0.000078 -0.000020 0.000030 -0.000020 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.35975 0.00001 0.00000 0.00038 0.00041 -4.35933 Y1 1.31909 -0.00002 0.00000 -0.00040 -0.00029 1.31880 Z1 -1.25295 0.00000 0.00000 -0.00022 -0.00017 -1.25312 X2 -4.35950 0.00004 0.00000 0.00076 0.00069 -4.35881 Y2 -1.32046 0.00001 0.00000 -0.00037 -0.00026 -1.32072 Z2 -1.25318 0.00000 0.00000 0.00003 0.00009 -1.25309 X3 -2.59006 -0.00004 0.00000 0.00056 0.00049 -2.58956 Y3 -2.56210 -0.00001 0.00000 -0.00007 -0.00003 -2.56214 Z3 0.25363 -0.00002 0.00000 0.00048 0.00048 0.25411 X4 -1.82425 0.00002 0.00000 -0.00012 -0.00007 -1.82431 Y4 -1.43874 0.00003 0.00000 0.00015 0.00015 -1.43859 Z4 2.71874 0.00003 0.00000 0.00068 0.00066 2.71939 X5 -1.82405 -0.00003 0.00000 -0.00098 -0.00082 -1.82487 Y5 1.43767 -0.00005 0.00000 0.00005 0.00005 1.43773 Z5 2.71883 0.00006 0.00000 0.00056 0.00053 2.71937 X6 -2.59048 0.00000 0.00000 -0.00022 -0.00009 -2.59057 Y6 2.56096 0.00001 0.00000 -0.00007 -0.00003 2.56093 Z6 0.25389 -0.00001 0.00000 0.00018 0.00018 0.25407 X7 2.69210 -0.00001 0.00000 0.00037 0.00046 2.69256 Y7 2.15447 0.00003 0.00000 0.00008 -0.00010 2.15437 Z7 -0.45085 0.00001 0.00000 -0.00024 -0.00040 -0.45125 X8 0.55119 0.00005 0.00000 0.00017 0.00018 0.55137 Y8 1.33184 0.00005 0.00000 0.00059 0.00050 1.33234 Z8 -2.07841 -0.00004 0.00000 -0.00015 -0.00024 -2.07865 X9 0.55245 -0.00004 0.00000 -0.00047 -0.00056 0.55189 Y9 -1.33276 -0.00004 0.00000 0.00049 0.00040 -1.33235 Z9 -2.07831 -0.00001 0.00000 -0.00023 -0.00032 -2.07863 X10 2.69399 0.00000 0.00000 -0.00051 -0.00058 2.69341 Y10 -2.15335 -0.00002 0.00000 0.00001 -0.00017 -2.15352 Z10 -0.45066 0.00001 0.00000 -0.00040 -0.00056 -0.45121 X11 3.92557 0.00001 0.00000 -0.00005 -0.00001 3.92556 Y11 0.00115 0.00004 0.00000 -0.00025 -0.00047 0.00068 Z11 0.51746 0.00000 0.00000 -0.00040 -0.00059 0.51687 X12 3.56578 0.00000 0.00000 -0.00085 -0.00099 3.56480 Y12 -4.19186 0.00000 0.00000 -0.00021 -0.00042 -4.19229 Z12 0.18518 -0.00001 0.00000 -0.00064 -0.00083 0.18435 X13 3.56159 0.00002 0.00000 0.00137 0.00156 3.56315 Y13 4.19408 -0.00004 0.00000 -0.00037 -0.00058 4.19349 Z13 0.18468 0.00000 0.00000 -0.00022 -0.00041 0.18427 X14 -2.29097 0.00001 0.00000 -0.00004 0.00017 -2.29080 Y14 4.61298 0.00000 0.00000 -0.00012 -0.00009 4.61289 Z14 0.05844 -0.00001 0.00000 0.00003 0.00002 0.05846 X15 -2.28988 0.00000 0.00000 0.00105 0.00089 -2.28899 Y15 -4.61401 0.00001 0.00000 0.00001 0.00003 -4.61398 Z15 0.05795 0.00000 0.00000 0.00059 0.00058 0.05854 X16 0.08620 -0.00002 0.00000 -0.00122 -0.00101 0.08519 Y16 2.16497 0.00000 0.00000 0.00058 0.00050 2.16547 Z16 3.29667 -0.00003 0.00000 0.00051 0.00043 3.29710 X17 -3.19724 0.00000 0.00000 -0.00150 -0.00126 -3.19850 Y17 2.13601 -0.00001 0.00000 -0.00025 -0.00020 2.13582 Z17 4.18713 0.00000 0.00000 0.00016 0.00018 4.18731 X18 0.08603 -0.00001 0.00000 -0.00003 0.00001 0.08604 Y18 -2.16643 0.00001 0.00000 0.00093 0.00085 -2.16558 Z18 3.29592 0.00002 0.00000 0.00130 0.00121 3.29714 X19 -3.19751 0.00000 0.00000 -0.00022 -0.00015 -3.19767 Y19 -2.13689 0.00000 0.00000 -0.00036 -0.00030 -2.13719 Z19 4.18697 0.00000 0.00000 0.00035 0.00037 4.18734 X20 -5.50956 0.00000 0.00000 0.00110 0.00096 -5.50861 Y20 -2.37167 0.00000 0.00000 -0.00066 -0.00051 -2.37219 Z20 -2.62769 0.00000 0.00000 -0.00004 0.00005 -2.62764 X21 -5.51034 0.00000 0.00000 0.00077 0.00081 -5.50953 Y21 2.37035 0.00000 0.00000 -0.00071 -0.00056 2.36979 Z21 -2.62698 0.00000 0.00000 -0.00078 -0.00069 -2.62768 X22 -0.12427 0.00000 0.00000 -0.00066 -0.00084 -0.12511 Y22 -2.54645 0.00001 0.00000 0.00097 0.00091 -2.54555 Z22 -3.60534 -0.00001 0.00000 -0.00053 -0.00061 -3.60595 X23 -0.12584 -0.00002 0.00000 -0.00029 -0.00027 -0.12611 Y23 2.54461 0.00000 0.00000 0.00069 0.00063 2.54523 Z23 -3.60603 -0.00001 0.00000 0.00012 0.00004 -3.60599 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001563 0.001800 YES RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-1.196855D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RAM1|ZDO|C10H10O3|JS4211|04-Dec-20 13|0||# freq am1 geom=connectivity||JS_exo_ts_freq||0,1|C,-2.307078,0. 698033,-0.663032|C,-2.30695,-0.698758,-0.663155|C,-1.370599,-1.355807, 0.134214|C,-0.965349,-0.76135,1.438694|C,-0.965248,0.760784,1.438745|C ,-1.370823,1.355202,0.134353|C,1.424596,1.140095,-0.238581|C,0.291677, 0.704778,-1.099848|C,0.292345,-0.705264,-1.099793|C,1.425597,-1.139505 ,-0.238477|O,2.077324,0.000607,0.273829|O,1.88693,-2.218239,0.097992|O ,1.884711,2.219409,0.09773|H,-1.212329,2.441086,0.030924|H,-1.211753,- 2.441631,0.030668|H,0.045617,1.145652,1.744521|H,-1.691905,1.130329,2. 215732|H,0.045523,-1.146427,1.744128|H,-1.692051,-1.130791,2.21565|H,- 2.915534,-1.255036,-1.390512|H,-2.915947,1.254334,-1.39014|H,-0.065759 ,-1.347525,-1.907863|H,-0.066591,1.346548,-1.908231||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0504197|RMSD=4.390e-009|RMSF=2.083e-005|ZeroPo int=0.185302|Thermal=0.1953018|Dipole=-2.0737277,-0.0006546,-0.6998616 |DipoleDeriv=0.0373032,0.0885276,-0.0369724,0.4657756,-0.1850959,-0.24 89048,0.2631722,-0.1811645,-0.3225651,0.0370745,-0.0880784,-0.0370927, -0.4655222,-0.1859827,0.2488823,0.2630268,0.1813973,-0.3225556,-0.5231 73,-0.0921336,0.2303389,0.0720501,-0.0286784,-0.0352353,-0.1492261,-0. 1789072,0.1934045,-0.0168871,-0.0124005,-0.0015021,0.0296956,-0.085591 9,0.0327,-0.0378207,0.0647062,-0.0869562,-0.0167299,0.012465,-0.001509 5,-0.0296964,-0.0855885,-0.0327031,-0.0379143,-0.0647898,-0.0870208,-0 .5242571,0.0916072,0.2304709,-0.072024,-0.0287755,0.0351897,-0.1489498 ,0.1789092,0.1933496,1.1389279,0.0911528,0.1144829,0.3824338,1.913611, -0.0831318,0.6591411,0.0796009,0.4119511,-0.1031275,-0.2572935,-0.1562 519,-0.6610798,-0.2225613,0.2717393,-0.3502639,-0.016499,-0.0812499,-0 .1048935,0.2572255,-0.1556223,0.6607998,-0.2225604,-0.2716417,-0.35013 98,0.0163469,-0.0814706,1.1399323,-0.0922723,0.1142503,-0.3830345,1.91 35598,0.0829659,0.6595191,-0.0794437,0.4118663,-0.5835141,0.0003761,-0 .1773766,0.0002491,-1.4777527,0.0000404,-0.2521383,-0.0000755,-0.39755 73,-0.6146052,0.3188232,-0.0811006,0.3917638,-1.1764951,0.0161119,-0.2 494136,0.224527,-0.3634404,-0.6138509,-0.3180795,-0.0810723,-0.3913328 ,-1.1769685,-0.0160677,-0.2491771,-0.2245515,-0.3634307,0.0668378,0.02 81903,-0.0163182,-0.0320143,0.1960327,0.0245348,-0.0140408,-0.0087773, 0.0322948,0.0667749,-0.0282056,-0.0163045,0.0319874,0.1960003,-0.02453 03,-0.0140023,0.0087749,0.0322754,0.0690758,0.015246,0.0131351,0.01507 87,0.0423629,0.0205961,0.0210636,0.0248571,0.0599986,0.0568524,-0.0161 89,-0.028528,-0.0126772,0.0611111,0.0413609,-0.0237153,0.0021927,0.056 3511,0.069005,-0.0152359,0.0131093,-0.0150728,0.0423515,-0.0205784,0.0 210204,-0.0248228,0.0599138,0.0569042,0.0161857,-0.0285462,0.0126999,0 .0610952,-0.041358,-0.0237076,-0.0022115,0.0563749,0.1904512,0.0589555 ,-0.0029323,0.0712874,0.0912268,0.0393102,0.0093813,0.0341845,0.140314 7,0.1904893,-0.0589045,-0.0029294,-0.0712811,0.0912065,-0.03932,0.0094 192,-0.0342382,0.1402866,-0.0091997,0.0100319,0.0540255,-0.0000324,0.1 337851,0.0947252,-0.0027664,0.0956224,0.1589299,-0.0093309,-0.0099932, 0.0541647,-0.000054,0.1336556,-0.0946849,-0.0025525,-0.0956353,0.15887 3|Polar=112.8130043,-0.0198995,122.7398692,7.074175,0.0063462,70.25122 32|HyperPolar=615.5603831,0.05506,-54.7839888,0.0144981,-316.1474407,- 0.0854263,-2.3930672,109.5508373,0.0216727,-116.0845162|PG=C01 [X(C10H 10O3)]|NImag=1||0.46592854,0.00367913,0.75691735,0.30073289,-0.0272083 8,0.46397716,-0.08442679,-0.05147474,-0.02006985,0.46585014,0.05154531 ,-0.38348236,0.04705450,-0.00378890,0.75686938,-0.02006023,-0.04712616 ,-0.08920894,0.30074168,0.02734923,0.46407513,0.03882055,0.13129656,0. 02791941,-0.19510620,0.01963845,-0.12470465,0.28155236,0.03179474,-0.0 6754123,0.02918642,0.14064082,-0.15923335,0.11324634,-0.16488035,0.682 84365,-0.00810520,0.02752573,0.00167919,-0.17767626,0.10708603,-0.2092 3270,0.28119336,-0.00516022,0.57106985,-0.00622152,-0.00866962,-0.0030 5833,-0.01874890,0.00764499,-0.03772564,-0.06791456,-0.02685873,-0.056 64191,0.53006296,-0.00242163,-0.00402888,0.00009045,0.00044135,0.01390 878,0.00659604,-0.02189061,-0.10640557,-0.07943819,-0.00081487,0.56616 783,0.00143687,0.00344784,-0.00008073,-0.02442499,-0.00596296,-0.03707 613,-0.06809795,-0.08288627,-0.23462429,0.04012325,0.01602372,0.568608 64,-0.01875451,-0.00764752,-0.03772406,-0.00622226,0.00867377,-0.00305 732,0.01072550,-0.01129620,-0.00186986,-0.07015070,0.00020957,-0.00110 700,0.53004491,-0.00044711,0.01390574,-0.00660199,0.00242182,-0.004026 23,-0.00008877,-0.00793540,-0.03231802,-0.02324407,-0.00023469,-0.2424 0320,0.00095034,0.00077895,0.56614283,-0.02441786,0.00596337,-0.037059 39,0.00143930,-0.00344843,-0.00007803,-0.00762362,-0.03359137,-0.00421 604,-0.00110694,-0.00095945,-0.06703582,0.04022342,-0.01600964,0.56859 544,-0.19507510,-0.01965782,-0.12468839,0.03883556,-0.13126379,0.02791 098,-0.09640442,0.00475145,0.00296755,0.01072295,0.00794329,-0.0076230 9,-0.06794346,0.02190523,-0.06814596,0.28152317,-0.14065881,-0.1592706 9,-0.11326563,-0.03178079,-0.06753360,-0.02919516,-0.00474549,-0.00914 272,-0.00238104,0.01129943,-0.03233455,0.03359829,0.02687259,-0.106402 80,0.08288542,0.16478813,0.68291586,-0.17769941,-0.10713960,-0.2092360 3,-0.00811184,-0.02750614,0.00166323,0.00299166,0.00237740,-0.00560870 ,-0.00187666,0.02325114,-0.00421662,-0.05669262,0.07943712,-0.23459892 ,0.28127426,0.00520156,0.57102139,0.00040901,0.00407809,0.00120848,0.0 0190295,-0.00175916,0.00014511,0.00178924,-0.00013642,-0.00019620,-0.0 0062621,-0.00049473,0.00011795,-0.00032355,-0.00127118,0.00023475,-0.0 2024563,0.00227616,0.00610914,0.53246341,-0.00086285,-0.00558540,-0.00 296769,-0.00231768,0.00363343,-0.00162779,0.00400383,-0.00189840,0.000 24521,-0.00079437,-0.00006613,0.00042460,-0.00023252,-0.00035378,-0.00 012254,0.00360204,0.00201900,0.00344233,0.32307630,1.18477028,-0.00528 771,-0.00895447,-0.00532822,-0.00279083,0.01221572,-0.00565603,0.01813 170,-0.00036062,-0.00115379,-0.00155944,0.00012051,0.00106434,0.000805 46,0.00009652,0.00024256,0.00807635,0.00272239,0.00701532,0.27102592,0 .23019929,0.38144077,-0.04859880,-0.05869365,-0.02216076,-0.02848332,0 .04455126,-0.01627857,0.04489339,-0.00594174,-0.00311169,-0.00336846,- 0.00042417,0.00339472,-0.00759281,0.00089720,0.01167639,0.07470477,-0. 00118886,-0.01287781,-0.17006785,-0.05195809,-0.08072886,0.34959123,0. 04017274,0.07607542,0.03308372,0.03253842,-0.07542735,0.03129085,-0.09 870302,-0.00411533,0.01453697,0.00716155,0.00066712,-0.00624820,0.0071 6296,0.00050700,-0.00773983,-0.10019735,-0.01347381,0.01304612,-0.0453 4202,-0.06694468,-0.01077457,0.02832155,0.70617055,0.03004705,0.045441 05,0.02030981,0.01774621,-0.04219772,0.01703414,-0.04653387,0.00558927 ,0.00438973,0.00452145,0.00081714,-0.00397009,0.01068415,-0.00117779,- 0.01477756,-0.05997024,-0.00013827,-0.00397488,-0.09172657,-0.03586692 ,-0.13927213,0.27589708,-0.17018312,0.42603411,-0.02845727,-0.04452896 ,-0.01626743,-0.04854871,0.05864893,-0.02213994,0.07464611,0.00118117, -0.01284818,-0.00758881,-0.00089929,0.01166771,-0.00336551,0.00042257, 0.00339223,0.04484033,0.00593769,-0.00312289,-0.01960134,-0.04180104,- 0.03067121,-0.08111681,0.05347166,0.02205041,0.34965939,-0.03253516,-0 .07542181,-0.03129618,-0.04017054,0.07605811,-0.03307122,0.10017754,-0 .01347474,-0.01300777,-0.00715910,0.00050468,0.00773479,-0.00716377,0. 00066566,0.00625129,0.09868708,-0.00411302,-0.01455471,-0.03917523,-0. 05829003,-0.04724121,-0.05315942,-0.37000881,0.05644708,-0.02850419,0. 70630878,0.01774006,0.04219924,0.01703658,0.03002902,-0.04543224,0.020 30705,-0.05995257,0.00015205,-0.00400118,0.01067652,0.00117904,-0.0147 6391,0.00452357,-0.00081597,-0.00397163,-0.04653943,-0.00558531,0.0044 0581,-0.01829803,-0.02956133,0.00018810,0.02209340,-0.05641783,-0.0920 9935,0.27583097,0.17031914,0.42593942,0.00190424,0.00175545,0.00014034 ,0.00041109,-0.00407578,0.00120547,-0.02022397,-0.00227800,0.00610083, -0.00032173,0.00127104,0.00023222,-0.00062743,0.00049462,0.00011844,0. 00179861,0.00013844,-0.00019507,0.03509777,-0.02436318,0.03234274,-0.0 1967887,0.03922634,-0.01832040,-0.17018202,0.04521549,-0.09176739,0.53 320956,0.00232193,0.00363613,0.00162774,0.00086340,-0.00558734,0.00296 717,-0.00361392,0.00201447,-0.00343740,0.00023158,-0.00035157,0.000121 92,0.00079438,-0.00006498,-0.00042482,-0.00400574,-0.00189723,-0.00024 237,0.02453988,-0.15674552,0.02202154,0.04183559,-0.05820865,0.0295532 2,0.05186382,-0.06687288,0.03579564,-0.32379088,1.18399547,-0.00278406 ,-0.01220609,-0.00565468,-0.00527812,0.00894150,-0.00532432,0.00805286 ,-0.00272448,0.00702238,0.00080621,-0.00009479,0.00024207,-0.00155941, -0.00012061,0.00106467,0.01812648,0.00036077,-0.00115656,0.03236203,-0 .02197549,0.02027965,-0.03071521,0.04723119,0.00018110,-0.08075439,0.0 1070961,-0.13930291,0.27136695,-0.23007020,0.38151452,-0.00086966,-0.0 0160079,-0.00056561,-0.00087120,0.00159894,-0.00056431,0.00216322,-0.0 0020258,-0.00042050,-0.00090949,-0.00025614,0.00054402,-0.00091122,0.0 0025634,0.00054498,0.00216791,0.00020216,-0.00042220,-0.15033824,0.104 43087,-0.07740788,-0.04132795,0.02815820,-0.04559230,-0.04128014,-0.02 819553,-0.04557345,-0.15016181,-0.10444645,-0.07733843,0.35338780,-0.0 0112468,0.00174446,0.00082489,0.00111715,0.00175418,-0.00082640,0.0044 8506,0.00071732,-0.00106969,-0.00056004,-0.00016398,0.00016281,0.00055 961,-0.00016322,-0.00016209,-0.00447483,0.00071658,0.00106770,0.089277 25,-0.14429039,0.06902404,0.03093895,-0.00661272,0.02030390,-0.0309810 6,-0.00666020,-0.02035161,-0.08930202,-0.14446433,-0.06908987,-0.00008 246,0.55950211,0.00061174,0.00212844,0.00142359,0.00061043,-0.00212879 ,0.00142382,-0.00276741,0.00036185,-0.00115870,0.00079888,0.00006788,- 0.00027204,0.00079982,-0.00006812,-0.00027220,-0.00276863,-0.00036182, -0.00115781,-0.07734306,0.08320191,-0.10910613,-0.04389717,0.01559229, -0.01924275,-0.04388486,-0.01563636,-0.01924169,-0.07726308,-0.0832677 8,-0.10908784,0.23896124,0.00009692,0.22790014,-0.00008598,0.00034823, 0.00038779,0.00003609,0.00007148,0.00016452,0.00035317,0.00081029,-0.0 0089627,-0.00088491,0.00023697,0.00035103,-0.00000031,0.00005880,0.000 08063,-0.00071387,-0.00003492,-0.00036115,-0.00129434,-0.00174137,-0.0 0385337,-0.00227609,-0.00022584,-0.00343120,-0.01426224,0.03497329,-0. 02156991,-0.20094358,0.32284178,-0.10762704,0.01749688,-0.00069348,0.0 0473611,0.20241463,-0.00121416,-0.00253351,-0.00133005,-0.00072302,0.0 0298238,-0.00163286,0.00137504,-0.00130223,0.00245782,0.00043312,0.000 41803,-0.00025469,-0.00030006,-0.00002478,0.00017954,0.00341752,0.0005 8589,0.00027912,-0.01730790,0.01535830,-0.01447597,0.00115430,0.004838 43,0.00412784,0.02371570,-0.02757371,0.01660697,0.34146406,-0.77694610 ,0.25055036,0.00302287,-0.13193372,0.00131996,-0.35757473,0.92836601,0 .00083771,0.00284891,0.00148078,0.00114155,-0.00246209,0.00147299,-0.0 0202845,0.00054385,-0.00165801,0.00074201,-0.00033078,-0.00009693,0.00 047498,0.00004810,-0.00018241,-0.00365054,-0.00013723,-0.00015637,-0.0 0401880,-0.00094306,0.00106986,-0.00035619,-0.00365596,-0.00322203,-0. 02252461,0.03013437,-0.00076888,-0.10674962,0.23405599,-0.13089879,0.0 0512997,-0.00193705,0.01476747,0.12960239,-0.25801808,0.11781828,0.000 03579,-0.00007339,0.00016355,-0.00008685,-0.00034643,0.00038632,-0.000 70991,0.00003428,-0.00036069,-0.00000070,-0.00005891,0.00008076,-0.000 88548,-0.00023896,0.00035194,0.00034870,-0.00081140,-0.00089479,-0.200 18921,-0.32219057,-0.10729189,-0.01420772,-0.03496437,-0.02155700,-0.0 0227659,0.00021597,-0.00342534,-0.00131493,0.00172201,-0.00386891,0.01 749320,0.00084535,0.00473747,0.00067292,0.00089417,0.00101663,0.201630 24,0.00072359,0.00298445,0.00163434,0.00121348,-0.00253392,0.00133042, -0.00341647,0.00058620,-0.00028062,0.00029973,-0.00002456,-0.00017938, -0.00043452,0.00041814,0.00025588,-0.00137925,-0.00130416,-0.00245960, -0.34079481,-0.77773735,-0.25055684,-0.02370804,-0.02764413,-0.0166322 9,-0.00116458,0.00483671,-0.00413246,0.01729006,0.01537806,0.01446868, -0.00288328,-0.13185303,-0.00130503,-0.00088374,-0.00920556,-0.0009469 3,0.35678380,0.92913439,0.00114338,0.00246465,0.00147398,0.00083861,-0 .00285068,0.00148121,-0.00365157,0.00013737,-0.00015689,0.00047515,-0. 00004788,-0.00018242,0.00074392,0.00033190,-0.00009739,-0.00203236,-0. 00054351,-0.00165669,-0.10642971,-0.23406939,-0.13082447,-0.02249546,- 0.03016163,-0.00076858,-0.00035921,0.00365318,-0.00322240,-0.00402210, 0.00093611,0.00106712,0.00512864,0.00195850,0.01476071,0.00101577,0.00 094941,0.00000538,0.12926052,0.25804114,0.11775337,-0.00452202,-0.0269 8072,-0.00395322,0.00009299,0.00033526,-0.00576060,0.00119463,0.000718 24,-0.00057900,0.00044572,0.00131698,-0.00042608,0.00530354,0.00590557 ,-0.00229210,-0.03871861,-0.03659242,0.00043129,0.00050725,0.00206540, 0.00061827,-0.00539179,0.00830917,0.00341040,-0.00130197,-0.00231969,0 .00191751,-0.00008053,0.00057084,-0.00058961,-0.00007930,-0.00037436,0 .00012728,-0.00001038,-0.00023220,0.00007759,0.00052698,-0.00105317,-0 .00023391,0.04332193,-0.01000846,-0.01970369,-0.00441232,-0.00123516,- 0.00127908,0.00063560,-0.00159181,0.00005736,0.00066843,0.00033800,-0. 00005770,0.00076720,0.00057364,-0.01789475,0.01192616,-0.04262126,-0.3 0306097,0.02563634,0.00085491,0.00092251,0.00066342,0.00395250,-0.0056 9796,-0.00293062,0.00092548,0.00169164,-0.00110721,0.00042702,-0.00018 882,0.00057871,-0.00011899,-0.00022873,-0.00019681,-0.00016739,0.00019 677,-0.00016663,-0.00015375,-0.00084572,-0.00030394,0.04845453,0.34667 525,-0.00577643,-0.01666926,0.00165633,-0.00300257,-0.00135579,0.00161 397,-0.00052986,-0.00061325,0.00002742,-0.00130656,0.00002138,-0.00320 141,-0.00135536,0.02818410,-0.00832553,0.00074793,0.02581791,-0.037377 49,-0.00055564,-0.00018985,-0.00044877,0.00390633,-0.00550176,-0.00176 200,0.00063458,0.00123108,-0.00118983,0.00023986,-0.00004115,0.0003871 8,-0.00002200,-0.00027310,0.00000817,0.00001333,0.00000300,0.00001094, 0.00006999,0.00011691,-0.00012054,0.00604370,-0.03114734,0.05037645,0. 00009127,-0.00033764,-0.00576160,-0.00453175,0.02698716,-0.00395401,-0 .03873469,0.03667377,0.00044103,0.00530469,-0.00589499,-0.00228802,0.0 0044558,-0.00131632,-0.00042564,0.00119808,-0.00071841,-0.00057938,-0. 00008020,-0.00057015,-0.00059039,-0.00130459,0.00232318,0.00191857,-0. 00539689,-0.00831065,0.00341261,0.00051156,-0.00206095,0.00061901,-0.0 0007936,0.00037279,0.00012713,0.00052371,0.00105181,-0.00023351,-0.000 01062,0.00023191,0.00007771,-0.00037109,0.00027154,0.00021266,0.043352 68,0.00123536,-0.00128136,-0.00063839,0.01000982,-0.01969237,0.0044070 9,0.04271005,-0.30302791,-0.02566366,-0.00056518,-0.01789150,-0.011925 84,-0.00033793,-0.00005773,-0.00076680,0.00159414,0.00005701,-0.000669 19,-0.00042648,-0.00018942,-0.00057907,-0.00092793,0.00169369,0.001108 61,-0.00395447,-0.00570075,0.00293248,-0.00085401,0.00092103,-0.000663 03,0.00011912,-0.00022842,0.00019680,0.00015502,-0.00084401,0.00030377 ,0.00016716,0.00019703,0.00016669,-0.00027169,0.00000556,0.00019814,-0 .04855143,0.34663174,-0.00300210,0.00135681,0.00161366,-0.00577813,0.0 1666511,0.00165991,0.00075302,-0.02584252,-0.03738523,-0.00134571,-0.0 2818551,-0.00832784,-0.00130584,-0.00002134,-0.00320148,-0.00053147,0. 00061308,0.00002741,0.00023971,0.00004118,0.00038731,0.00063582,-0.001 23259,-0.00118990,0.00390922,0.00550101,-0.00176250,-0.00055674,0.0001 8869,-0.00044990,-0.00002232,0.00027350,0.00000825,0.00007040,-0.00011 680,-0.00011984,0.00001334,-0.00000293,0.00001091,0.00021261,-0.000197 98,-0.00014626,0.00602814,0.03117860,0.05038557,-0.00009453,0.00043928 ,-0.00032517,-0.00002290,0.00002500,0.00009426,-0.00017322,0.00033646, 0.00017196,-0.00227591,-0.01047116,-0.00199562,-0.23227963,-0.07259806 ,-0.05777407,-0.01249266,-0.00021562,-0.01513818,-0.00037581,0.0007949 4,0.00317156,-0.00001144,-0.00019507,0.00044892,-0.00002462,0.00010527 ,-0.00008830,0.00044134,0.00077613,0.00034728,-0.00031565,-0.00033620, -0.00059296,-0.00007791,-0.00026216,-0.00002046,-0.00067296,-0.0008983 1,-0.00048597,-0.00011398,0.00027438,-0.00026911,0.00005976,0.00001512 ,0.00007685,0.27733667,0.00042686,0.00040069,0.00200195,0.00031484,-0. 00054833,0.00021124,-0.00031617,-0.00206960,0.00028797,-0.02636372,-0. 02438096,-0.00724745,-0.07187113,-0.06632832,-0.02055814,0.00695630,0. 00580060,0.00214465,0.00046283,0.00193082,0.00000722,-0.00009777,-0.00 011122,-0.00019192,0.00006640,0.00017506,-0.00005643,0.00008869,-0.000 14097,-0.00010331,-0.00008717,-0.00046784,0.00033103,-0.00002447,0.000 06716,-0.00001526,-0.00010308,-0.00093150,-0.00049779,0.00042040,-0.00 009841,0.00045617,-0.00018445,-0.00017224,-0.00030082,0.08599886,0.084 73922,-0.00147226,0.00126138,-0.00253117,-0.00028951,0.00065009,-0.000 01869,0.00056619,0.00003440,-0.00017251,-0.00310903,-0.00386117,0.0035 4551,-0.05672794,-0.02131699,-0.05352889,-0.02846921,-0.00281110,-0.01 897559,0.00366893,-0.00028540,-0.00419299,-0.00107808,0.00058119,-0.00 006686,-0.00020573,-0.00067224,0.00038730,0.00005168,-0.00048096,-0.00 026026,0.00015364,0.00014317,-0.00002946,-0.00007252,0.00020150,-0.000 04402,0.00034004,0.00049847,-0.00026069,-0.00016289,0.00022097,-0.0001 9057,0.00001278,-0.00002449,0.00002758,0.06948534,0.02346236,0.0722853 0,-0.00021864,0.00033348,-0.00075852,0.00024671,-0.00011083,0.00004495 ,-0.00041855,-0.00015060,-0.00009134,0.00098489,0.00696400,0.00374056, -0.13785069,0.04991421,0.10427205,0.00540951,-0.00128767,0.00273983,-0 .00031664,-0.00007055,-0.00031968,0.00076869,-0.00039778,-0.00044176,0 .00008932,0.00042972,-0.00018834,0.00000031,-0.00019384,0.00004715,0.0 0002776,0.00000440,0.00011858,0.00001598,0.00006666,-0.00002175,0.0000 8527,0.00008840,0.00006758,-0.00000405,-0.00003078,-0.00000199,0.00005 729,0.00006506,-0.00004624,-0.02967639,0.00426315,0.01724622,0.1601001 9,-0.00043374,-0.00106172,0.00030855,-0.00064584,0.00075000,-0.0001168 4,0.00055510,-0.00216597,0.00110108,0.01918075,-0.02611898,-0.02037538 ,0.04773182,-0.05995098,-0.05038206,-0.00254908,0.00573825,0.00581367, 0.00039873,0.00022910,0.00033243,-0.00085755,0.00044563,0.00099608,-0. 00016993,-0.00040228,0.00027022,0.00003091,-0.00021558,0.00001180,-0.0 0006141,0.00011442,-0.00003184,-0.00004926,0.00011898,-0.00006718,-0.0 0005355,-0.00016722,-0.00011586,0.00008159,-0.00020233,0.00024261,0.00 027018,-0.00003940,-0.00062573,-0.00420287,0.00548568,0.00263161,-0.05 949385,0.08094833,0.00128811,0.00258233,0.00022612,0.00098597,-0.00162 241,0.00055356,-0.00127153,0.00048374,-0.00021880,0.00458599,-0.009258 49,-0.00014993,0.10591700,-0.05345560,-0.14753356,0.01115190,-0.000825 97,-0.03869258,-0.00025551,-0.00012120,-0.00021128,0.00124055,-0.00104 304,-0.00175841,0.00054914,0.00140329,-0.00066627,0.00007651,-0.000171 84,0.00025959,0.00002432,-0.00000080,0.00003214,-0.00002411,0.00010389 ,-0.00005168,0.00000654,0.00006278,0.00007810,0.00000858,0.00035292,-0 .00029779,0.00005943,0.00007617,0.00008458,0.00306427,0.00018956,0.004 34841,-0.12660850,0.06078402,0.18272641,-0.00002324,-0.00002544,0.0000 9408,-0.00009442,-0.00043930,-0.00032675,-0.01250275,0.00021745,-0.015 15486,-0.23230259,0.07264358,-0.05771624,-0.00227105,0.01046790,-0.001 99148,-0.00017317,-0.00033676,0.00017212,0.00044152,-0.00077530,0.0003 4654,-0.00002412,-0.00010477,-0.00008788,-0.00001223,0.00019422,0.0004 5006,-0.00037648,-0.00079769,0.00316858,-0.00031426,0.00033734,-0.0005 9263,-0.00067232,0.00089751,-0.00048740,-0.00007810,0.00026202,-0.0000 2032,0.00005988,-0.00001512,0.00007680,-0.00011422,-0.00027503,-0.0002 6993,0.00074755,-0.00027241,0.00006513,0.00008846,-0.00015540,-0.00012 757,0.27735368,-0.00031478,-0.00054813,-0.00021142,-0.00042668,0.00040 128,-0.00200153,-0.00694988,0.00580436,-0.00214552,0.07191418,-0.06635 512,0.02055445,0.02636220,-0.02438585,0.00724348,0.00031569,-0.0020698 4,-0.00028799,-0.00008832,-0.00014172,0.00010335,-0.00006645,0.0001747 8,0.00005632,0.00009812,-0.00011077,0.00019190,-0.00046613,0.00192758, -0.00000363,0.00008820,-0.00046658,-0.00033147,0.00010260,-0.00092970, 0.00049766,0.00002438,0.00006747,0.00001534,0.00018450,-0.00017219,0.0 0030089,-0.00042181,-0.00009919,-0.00045741,0.00027249,-0.00152711,0.0 0027451,-0.00015508,-0.00198450,-0.00005590,-0.08604502,0.08476918,-0. 00028932,-0.00064976,-0.00001870,-0.00147134,-0.00126147,-0.00253218,- 0.02848022,0.00280782,-0.01898509,-0.05668039,0.02131896,-0.05349065,- 0.00310504,0.00385421,0.00354665,0.00056600,-0.00003450,-0.00017291,0. 00005131,0.00048051,-0.00025995,-0.00020601,0.00067164,0.00038655,-0.0 0107641,-0.00058004,-0.00006921,0.00366508,0.00028890,-0.00418416,0.00 015216,-0.00014391,-0.00002872,0.00033889,-0.00049685,-0.00025934,-0.0 0007219,-0.00020137,-0.00004390,0.00001266,0.00002448,0.00002762,-0.00 016426,-0.00022221,-0.00019165,0.00006517,-0.00027565,0.00053237,0.000 01734,0.00014549,-0.00012673,0.06944720,-0.02345257,0.07225016,0.00024 661,0.00011040,0.00004464,-0.00021919,-0.00033354,-0.00075866,0.005409 59,0.00129043,0.00274000,-0.13788485,-0.04991316,0.10429196,0.00098208 ,-0.00696997,0.00374507,-0.00041820,0.00015005,-0.00009146,0.00000017, 0.00019359,0.00004723,0.00008921,-0.00042925,-0.00018803,0.00076853,0. 00039722,-0.00044072,-0.00031687,0.00007076,-0.00031968,0.00002783,-0. 00000428,0.00011832,0.00008552,-0.00008866,0.00006757,0.00001607,-0.00 006653,-0.00002174,0.00005721,-0.00006499,-0.00004611,-0.00000444,0.00 003073,-0.00000215,0.00008846,0.00015481,0.00001724,0.00083750,0.00017 439,-0.00010196,-0.02966576,-0.00426085,0.01724929,0.16012773,0.000645 45,0.00074910,0.00011630,0.00043337,-0.00106063,-0.00030870,0.00255040 ,0.00573621,-0.00581534,-0.04773515,-0.05994008,0.05038245,-0.01918517 ,-0.02611994,0.02037264,-0.00055423,-0.00216585,-0.00110036,-0.0000305 9,-0.00021598,-0.00001190,0.00016990,-0.00040204,-0.00026995,0.0008576 1,0.00044531,-0.00099510,-0.00039910,0.00022807,-0.00033269,0.00006125 ,0.00011493,0.00003191,0.00005372,-0.00016683,0.00011574,0.00004912,0. 00011919,0.00006726,-0.00027010,-0.00003954,0.00062568,-0.00008187,-0. 00020233,-0.00024192,0.00015504,-0.00198466,-0.00014558,-0.00017453,-0 .00160863,0.00055014,0.00420868,0.00548417,-0.00263566,0.05949536,0.08 094242,0.00098561,0.00162188,0.00055336,0.00128777,-0.00258176,0.00022 578,0.01115921,0.00082605,-0.03868542,0.10593758,0.05345124,-0.1475488 5,0.00458871,0.00925853,-0.00014835,-0.00127088,-0.00048376,-0.0002183 8,0.00007633,0.00017181,0.00025958,0.00054976,-0.00140292,-0.00066594, 0.00123967,0.00104242,-0.00175677,-0.00025572,0.00012088,-0.00021137,0 .00002430,0.00000103,0.00003208,0.00000670,-0.00006280,0.00007803,-0.0 0002401,-0.00010387,-0.00005168,0.00005940,-0.00007608,0.00008463,0.00 000836,-0.00035238,-0.00029726,-0.00012748,0.00005621,-0.00012688,-0.0 0010204,-0.00055064,0.00078905,0.00306280,-0.00019220,0.00434778,-0.12 663669,-0.06077694,0.18273163,0.00188213,-0.00959220,-0.00358332,-0.12 755569,-0.07215299,-0.10018810,-0.01015054,-0.00640069,-0.02437909,0.0 0113919,0.00256321,-0.00153532,-0.00043952,-0.00006899,0.00040277,0.00 569585,0.00078674,-0.00270904,-0.00039633,-0.00034007,-0.00093742,-0.0 0108009,0.00287607,0.00172417,-0.00236658,-0.00306192,0.00171903,0.000 00550,0.00033987,-0.00047608,0.00010119,-0.00014458,0.00026025,0.00014 531,-0.00026266,0.00022037,0.00018489,0.00030634,0.00026401,-0.0000560 2,0.00008822,0.00022414,-0.00116676,-0.00005331,0.00050623,0.00000294, 0.00007917,-0.00004113,0.00003753,0.00002240,0.00004042,0.00003189,-0. 00006655,-0.00015494,-0.00019612,-0.00024177,-0.00046219,0.13418197,-0 .01799481,-0.02870852,-0.02162532,-0.07638861,-0.10745496,-0.09342491, 0.00740909,0.00761264,0.00850144,0.00148927,-0.00085018,0.00077470,0.0 0002905,-0.00005345,0.00007577,0.00101841,-0.00349893,0.00036571,-0.00 023880,-0.00025957,-0.00035136,0.00008511,0.00059168,0.00037522,-0.000 27933,-0.00055200,0.00019462,-0.00016422,0.00022761,-0.00007425,0.0000 4722,-0.00007155,0.00004334,0.00007899,-0.00018185,0.00004342,0.000083 32,0.00018144,0.00010286,-0.00069596,-0.00013022,-0.00024980,0.0000902 2,0.00017240,0.00048309,-0.00000576,0.00000045,-0.00000394,0.00001907, -0.00001866,0.00002641,0.00003836,0.00016766,0.00036144,0.00006268,0.0 0004579,-0.00000537,0.08530592,0.13320809,-0.00317514,-0.00356967,0.00 213264,-0.09762916,-0.09746065,-0.15841209,-0.02382846,-0.00408873,-0. 01635064,-0.00388725,-0.00053268,0.00102397,0.00049133,0.00024291,-0.0 0032379,-0.00511982,-0.00002965,0.00242632,-0.00052590,0.00009749,-0.0 0013552,0.00192939,-0.00203056,-0.00116882,0.00151761,0.00265048,-0.00 165836,-0.00016861,0.00014791,0.00041544,0.00006773,-0.00027358,-0.000 05479,0.00004714,-0.00007015,-0.00008483,0.00006705,-0.00000014,-0.000 01536,0.00023970,-0.00009176,-0.00015976,0.00084884,0.00051611,-0.0006 4458,0.00000631,-0.00007296,0.00003918,-0.00004075,-0.00001177,-0.0000 5800,-0.00012932,-0.00018463,-0.00057627,0.00021891,0.00027412,0.00053 917,0.12843838,0.10443204,0.17294936,-0.12762904,0.07219347,-0.1001963 0,0.00187715,0.00959647,-0.00358674,0.00569454,-0.00078472,-0.00270761 ,-0.00043912,0.00006877,0.00040246,0.00113861,-0.00256212,-0.00153468, -0.01015930,0.00639902,-0.02437777,0.00000562,-0.00033968,-0.00047668, -0.00236712,0.00306118,0.00171857,-0.00107717,-0.00287492,0.00172342,- 0.00039698,0.00033991,-0.00093709,0.00010103,0.00014429,0.00026021,0.0 0018514,-0.00030622,0.00026393,0.00014511,0.00026279,0.00022048,-0.001 16670,0.00005249,0.00050606,-0.00005639,-0.00008836,0.00022413,0.00003 215,0.00006647,-0.00015507,-0.00019592,0.00024174,-0.00046209,0.000002 88,-0.00007910,-0.00004110,0.00003753,-0.00002245,0.00004038,-0.000576 16,-0.00008956,0.00101058,0.13426899,0.07642273,-0.10746251,0.09339439 ,0.01800363,-0.02870497,0.02161555,-0.00101401,-0.00349938,-0.00036784 ,-0.00002933,-0.00005339,-0.00007545,-0.00148840,-0.00085148,-0.000775 10,-0.00740938,0.00761328,-0.00850236,0.00016401,0.00022784,0.00007386 ,0.00027899,-0.00055059,-0.00019371,-0.00008649,0.00059017,-0.00037437 ,0.00023934,-0.00025916,0.00035122,-0.00004713,-0.00007172,-0.00004319 ,-0.00008351,0.00018124,-0.00010276,-0.00007880,-0.00018199,-0.0000432 9,-0.00009106,0.00017259,-0.00048301,0.00069574,-0.00013017,0.00025013 ,-0.00003823,0.00016774,-0.00036136,-0.00006275,0.00004594,0.00000515, 0.00000575,0.00000041,0.00000390,-0.00001904,-0.00001864,-0.00002636,0 .00008927,-0.00044511,0.00006368,-0.08535118,0.13321280,-0.09763647,0. 09742734,-0.15832950,-0.00317406,0.00356379,0.00213971,-0.00512099,0.0 0002823,0.00242592,0.00049120,-0.00024264,-0.00032357,-0.00388771,0.00 053161,0.00102464,-0.02382936,0.00408785,-0.01634558,-0.00016793,-0.00 014832,0.00041601,0.00151650,-0.00264959,-0.00165719,0.00192792,0.0020 2984,-0.00116802,-0.00052636,-0.00009814,-0.00013643,0.00006750,0.0002 7433,-0.00005480,0.00006721,0.00000020,-0.00001521,0.00004697,0.000070 23,-0.00008493,0.00084888,-0.00051573,-0.00064503,0.00024011,0.0000919 3,-0.00015982,-0.00012925,0.00018483,-0.00057620,0.00021888,-0.0002742 0,0.00053928,0.00000640,0.00007290,0.00003913,-0.00004078,0.00001180,- 0.00005800,0.00101098,-0.00006338,-0.00046350,0.12844872,-0.10439063,0 .17285321,0.00362512,0.00757008,0.00284539,0.00203766,-0.00747347,0.00 556621,-0.01538711,0.00067081,0.01007502,0.00026616,-0.00022011,-0.000 48401,0.00071059,-0.00010164,-0.00068584,-0.00951104,0.00019048,0.0013 5126,0.00158131,0.00199428,-0.00229388,0.00904735,-0.01313257,-0.00453 512,-0.05218019,-0.04093182,-0.07771796,-0.01033723,-0.00821165,-0.020 35414,-0.00275502,-0.00167690,-0.00158045,-0.00062899,0.00020687,0.000 23990,-0.00007988,-0.00057281,0.00027877,0.00022320,-0.00018713,-0.000 14070,0.00008260,0.00001654,0.00033245,-0.00003620,-0.00000779,0.00008 522,-0.00004386,0.00002763,-0.00014727,-0.00006479,-0.00002928,0.00009 080,-0.00002432,0.00004240,-0.00000004,0.00033291,0.00005635,-0.000233 49,0.00024224,-0.00004370,-0.00014503,0.07414159,0.00076036,0.00226504 ,0.00097111,0.00171193,-0.00205344,0.00073905,-0.00225719,0.00134201,- 0.00016306,0.00001660,-0.00016906,-0.00000978,0.00022499,-0.00007100,- 0.00022300,-0.00311835,-0.00051872,0.00023668,0.00140520,-0.00395200,- 0.00015426,-0.00869898,-0.02878633,-0.02209517,-0.05354427,-0.13332643 ,-0.12711044,-0.00055103,0.00756868,0.00409666,0.00286650,0.00150765,0 .00135161,0.00091826,-0.00140244,-0.00020566,-0.00083167,-0.00006952,- 0.00039883,0.00016409,-0.00009743,-0.00011371,-0.00035537,-0.00002470, 0.00056022,0.00001069,-0.00002689,0.00001958,-0.00000867,0.00000688,-0 .00004468,-0.00001963,0.00002056,0.00001592,0.00001120,0.00005271,0.00 002035,0.00008390,0.00008535,-0.00003953,0.00015497,-0.00006842,-0.000 03171,0.06143574,0.15754129,-0.00324600,-0.00613292,-0.00232013,-0.001 88161,0.00662176,-0.00379571,0.01708615,-0.00049724,-0.01212739,-0.000 35712,0.00006976,0.00040567,-0.00050389,0.00005533,0.00047197,0.006745 87,0.00001080,-0.00088162,-0.00372633,0.00150322,-0.00028678,-0.003042 11,0.00394506,0.00549221,-0.08582771,-0.13911387,-0.18810446,-0.011990 40,-0.00808827,-0.01547544,-0.00143479,-0.00124755,-0.00032696,0.00007 257,0.00009831,0.00056264,0.00088180,0.00041735,0.00028914,-0.00013001 ,0.00004947,0.00007190,0.00012016,0.00037823,-0.00040042,-0.00000897,0 .00001518,-0.00007271,0.00003292,-0.00003407,0.00008917,0.00002354,0.0 0002886,-0.00011811,0.00007503,0.00005177,0.00003871,-0.00021669,0.000 02550,0.00028845,-0.00012748,0.00000711,0.00029245,0.08639972,0.142207 30,0.21616362,0.00203361,0.00747668,0.00557460,0.00362760,-0.00757118, 0.00284465,-0.00951479,-0.00018941,0.00134976,0.00071052,0.00010189,-0 .00068566,0.00026592,0.00022037,-0.00048425,-0.01538837,-0.00067021,0. 01008156,-0.01033912,0.00819578,-0.02035604,-0.05219764,0.04091119,-0. 07778195,0.00903459,0.01316399,-0.00455408,0.00158624,-0.00199039,-0.0 0229391,-0.00275586,0.00167269,-0.00157942,-0.00008154,0.00057329,0.00 027835,-0.00062932,-0.00020772,0.00023944,0.00008310,-0.00001760,0.000 33121,0.00022379,0.00018744,-0.00014104,-0.00006485,0.00002926,0.00009 079,-0.00002424,-0.00004253,0.00000006,-0.00003617,0.00000772,0.000085 15,-0.00004384,-0.00002762,-0.00014730,0.00024244,0.00004377,-0.000145 13,0.00033284,-0.00005622,-0.00023344,-0.00124130,-0.00037906,0.001054 44,0.07417718,-0.00171158,-0.00204855,-0.00073606,-0.00075849,0.002260 35,-0.00096914,0.00311154,-0.00051871,-0.00023484,-0.00022433,-0.00007 100,0.00022238,-0.00001636,-0.00016882,0.00000962,0.00225341,0.0013414 7,0.00016139,0.00053722,0.00757745,-0.00411549,0.05353451,-0.13317991, 0.12706074,0.00872730,-0.02876790,0.02210002,-0.00140207,-0.00395541,0 .00015344,-0.00286975,0.00150621,-0.00135276,0.00083209,-0.00006826,0. 00039892,-0.00091749,-0.00140390,0.00020638,0.00035450,-0.00002457,-0. 00055931,-0.00016394,-0.00009738,0.00011360,0.00001956,0.00002050,-0.0 0001580,-0.00001117,0.00005264,-0.00002037,-0.00001072,-0.00002686,-0. 00001949,0.00000860,0.00000684,0.00004455,-0.00015483,-0.00006840,0.00 003175,-0.00008380,0.00008521,0.00003946,0.00037802,0.00017588,-0.0003 7084,-0.06143245,0.15737282,-0.00187406,-0.00661738,-0.00379792,-0.003 24507,0.00612810,-0.00231790,0.00674240,-0.00001112,-0.00087950,-0.000 50340,-0.00005544,0.00047142,-0.00035647,-0.00007001,0.00040543,0.0170 7685,0.00049593,-0.01213314,-0.01199605,0.00807344,-0.01548345,-0.0858 9537,0.13906593,-0.18822956,-0.00304024,-0.00393733,0.00548470,-0.0037 2474,-0.00150482,-0.00028707,-0.00143439,0.00124486,-0.00032633,0.0008 8229,-0.00041684,0.00028913,0.00007313,-0.00009753,0.00056320,0.000119 14,-0.00037721,-0.00039913,-0.00013014,-0.00004960,0.00007199,0.000023 60,-0.00002887,-0.00011810,0.00007499,-0.00005167,0.00003863,-0.000008 88,-0.00001514,-0.00007264,0.00003287,0.00003402,0.00008909,-0.0001274 8,-0.00000722,0.00029238,-0.00021634,-0.00002556,0.00028804,0.00105371 ,0.00037149,-0.00025597,0.08647274,-0.14214827,0.21630695||-0.00000847 ,0.00001998,-0.00000445,-0.00004093,-0.00001397,0.00000254,0.00003560, 0.00001433,0.00001553,-0.00001859,-0.00002764,-0.00002991,0.00003181,0 .00004948,-0.00005900,-0.00000317,-0.00001226,0.00001399,0.00000518,-0 .00002983,-0.00000702,-0.00005069,-0.00004505,0.00003899,0.00004099,0. 00003597,0.00000994,0.00000298,0.00001642,-0.00001091,-0.00000851,-0.0 0003785,0.00000283,0.00000122,0.00000033,0.00000604,-0.00001929,0.0000 3652,-0.00000092,-0.00001103,0.00000012,0.00000548,-0.00000171,-0.0000 0535,0.00000015,0.00001847,0.00000366,0.00002722,-0.00000152,0.0000097 3,-0.00000167,0.00000665,-0.00001475,-0.00002031,-0.00000133,0.0000043 0,-0.00000048,0.00000149,0.00000006,-0.00000337,-0.00000480,0.00000198 ,0.00000225,0.00000378,-0.00000584,0.00000610,0.00002185,-0.00000034,0 .00000698|||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 12:04:28 2013.