Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14664. 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 17-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 3\exo reactant frequency.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.55012 -1.21005 -0.2874 C -1.44541 -1.36822 0.46685 C -0.66455 -0.21956 0.95726 C -2.32202 1.21649 -0.29381 C -3.01666 0.12136 -0.65729 H -3.1294 -2.06011 -0.64585 H -1.08498 -2.35739 0.74956 H -2.65458 2.21919 -0.56328 H -3.93774 0.18647 -1.23391 C -1.06479 1.1267 0.46824 C -0.31804 2.22448 0.67334 H 0.63635 2.21789 1.18391 C 0.35845 -0.40942 1.80963 H 0.64616 -1.38106 2.18191 H 0.94083 0.39581 2.23379 H -0.59559 3.207 0.31943 S 2.28765 -0.40642 -0.4327 O 2.38872 0.9981 -0.46795 O 1.88686 -1.45036 -1.28673 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 -2.550118 -1.210051 -0.287395 2 6 0 -1.445414 -1.368224 0.466850 3 6 0 -0.664548 -0.219563 0.957259 4 6 0 -2.322019 1.216491 -0.293814 5 6 0 -3.016660 0.121360 -0.657288 6 1 0 -3.129402 -2.060106 -0.645848 7 1 0 -1.084978 -2.357393 0.749555 8 1 0 -2.654584 2.219194 -0.563278 9 1 0 -3.937736 0.186469 -1.233906 10 6 0 -1.064794 1.126701 0.468238 11 6 0 -0.318036 2.224477 0.673335 12 1 0 0.636346 2.217893 1.183908 13 6 0 0.358452 -0.409422 1.809625 14 1 0 0.646163 -1.381059 2.181913 15 1 0 0.940827 0.395812 2.233791 16 1 0 -0.595594 3.207004 0.319432 17 16 0 2.287647 -0.406421 -0.432700 18 8 0 2.388721 0.998096 -0.467953 19 8 0 1.886864 -1.450360 -1.286733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.437248 2.833337 2.524806 0.000000 5 C 1.458471 2.439541 2.873225 1.346830 0.000000 6 H 1.089336 2.133685 3.468870 3.392917 2.184407 7 H 2.130327 1.090088 2.188657 3.923205 3.443083 8 H 3.441910 3.923369 3.495685 1.090240 2.130926 9 H 2.184407 3.394306 3.959776 2.134305 1.088627 10 C 2.870118 2.523792 1.487200 1.472888 2.467245 11 C 4.207276 3.771090 2.484757 2.442818 3.670999 12 H 4.906025 4.208103 2.772163 3.455198 4.596728 13 C 3.674000 2.444643 1.345029 3.775311 4.214116 14 H 4.042640 2.704866 2.137010 4.656887 4.871817 15 H 4.595854 3.453701 2.141366 4.208143 4.908703 16 H 4.868139 4.655818 3.486107 2.705320 4.041874 17 S 4.906211 3.958535 3.268388 4.888983 5.335229 18 O 5.413007 4.601513 3.582789 4.719014 5.479294 19 O 4.554474 3.766414 3.613871 5.080618 5.187586 6 7 8 9 10 6 H 0.000000 7 H 2.493030 0.000000 8 H 4.306353 5.013217 0.000000 9 H 2.458926 4.306226 2.495635 0.000000 10 C 3.957213 3.495491 2.187464 3.469168 0.000000 11 C 5.291661 4.646240 2.643614 4.570916 1.343438 12 H 5.985828 4.907633 3.725974 5.558303 2.144006 13 C 4.573755 2.646097 4.649589 5.298622 2.486890 14 H 4.765735 2.449842 5.602930 5.927655 3.486103 15 H 5.557933 3.726524 4.906658 5.989084 2.770179 16 H 5.924052 5.602412 2.448343 4.765124 2.137745 17 S 5.667850 4.071685 5.597906 6.304668 3.794867 18 O 6.311412 4.980785 5.189903 6.424133 3.580469 19 O 5.093667 3.714973 5.883346 6.050452 4.293420 11 12 13 14 15 11 C 0.000000 12 H 1.082392 0.000000 13 C 2.947239 2.715056 0.000000 14 H 4.025590 3.734778 1.079562 0.000000 15 H 2.713628 2.124839 1.080500 1.801885 0.000000 16 H 1.080576 1.800926 4.026092 5.105009 3.732045 17 S 3.864521 3.496747 2.958010 3.237374 3.093166 18 O 3.183250 2.699512 3.360128 3.964679 3.123870 19 O 4.712523 4.596079 3.606526 3.684514 4.086248 16 17 18 19 16 H 0.000000 17 S 4.683548 0.000000 18 O 3.795443 1.408590 0.000000 19 O 5.516648 1.407057 2.630057 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.360918 -1.493969 -0.180398 2 6 0 -1.308274 -1.382777 0.652579 3 6 0 -0.662413 -0.087273 0.924994 4 6 0 -2.329121 0.886505 -0.702423 5 6 0 -2.903353 -0.321819 -0.857869 6 1 0 -2.840628 -2.451880 -0.377723 7 1 0 -0.892146 -2.250634 1.164392 8 1 0 -2.719658 1.772985 -1.202679 9 1 0 -3.779660 -0.468397 -1.486923 10 6 0 -1.131009 1.080381 0.132046 11 6 0 -0.493032 2.262666 0.135621 12 1 0 0.416735 2.455337 0.689493 13 6 0 0.304049 0.006123 1.855763 14 1 0 0.639611 -0.832615 2.446839 15 1 0 0.785391 0.934664 2.127057 16 1 0 -0.820793 3.116860 -0.439332 17 16 0 2.393255 -0.282647 -0.218279 18 8 0 2.383322 1.085573 -0.552944 19 8 0 2.144616 -1.517196 -0.845873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5206453 0.6609823 0.5713566 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6133032521 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130580093374E-01 A.U. after 20 cycles NFock= 19 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.95D-01 Max=3.52D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.72D-02 Max=1.20D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.72D-02 Max=3.11D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.77D-03 Max=4.70D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.28D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.91D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.11D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.74D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=7.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.34D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=2.99D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.79D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.11D-08 Max=9.85D-08 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.12D-09 Max=1.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 95.24 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) 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 -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99031 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110233 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901484 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148145 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.155991 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853629 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843952 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849569 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.984099 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317290 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834801 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.428339 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839112 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834479 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843924 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855093 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582265 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.571775 Mulliken charges: 1 1 C -0.110233 2 C -0.194933 3 C 0.098516 4 C -0.148145 5 C -0.155991 6 H 0.146371 7 H 0.156048 8 H 0.150431 9 H 0.149115 10 C 0.015901 11 C -0.317290 12 H 0.165199 13 C -0.428339 14 H 0.160888 15 H 0.165521 16 H 0.156076 17 S 1.144907 18 O -0.582265 19 O -0.571775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036138 2 C -0.038884 3 C 0.098516 4 C 0.002286 5 C -0.006876 10 C 0.015901 11 C 0.003985 13 C -0.101931 17 S 1.144907 18 O -0.582265 19 O -0.571775 APT charges: 1 1 C -0.075163 2 C -0.258520 3 C 0.181271 4 C -0.146364 5 C -0.211381 6 H 0.177291 7 H 0.177396 8 H 0.171333 9 H 0.183196 10 C -0.034502 11 C -0.373150 12 H 0.172302 13 C -0.589168 14 H 0.226109 15 H 0.176247 16 H 0.217605 17 S 1.062286 18 O -0.526702 19 O -0.530082 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.102129 2 C -0.081124 3 C 0.181271 4 C 0.024969 5 C -0.028185 10 C -0.034502 11 C 0.016757 13 C -0.186812 17 S 1.062286 18 O -0.526702 19 O -0.530082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2330 Y= 0.2047 Z= 1.5475 Tot= 1.5783 N-N= 3.286133032521D+02 E-N=-5.858668762311D+02 KE=-3.419246216728D+01 Exact polarizability: 85.885 15.932 136.870 40.897 -9.880 62.958 Approx polarizability: 63.026 20.195 127.014 31.857 -0.754 47.771 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 --- -20.3496 -8.7406 -5.3138 -4.4935 -0.0230 0.0123 Low frequencies --- 0.0463 6.6521 27.4747 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 380.7111346 19.4524527 175.3448613 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 -- -20.2536 -8.3501 27.4706 Red. masses -- 4.4652 6.7193 10.7872 Frc consts -- 0.0011 0.0003 0.0048 IR Inten -- 0.0214 0.9206 0.3100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.03 -0.10 -0.01 0.13 0.19 -0.05 0.01 2 6 0.02 -0.03 -0.10 -0.16 0.02 0.20 0.19 0.00 0.00 3 6 0.03 -0.04 -0.10 -0.10 0.01 0.11 0.17 0.02 -0.05 4 6 -0.13 0.03 0.11 0.08 -0.07 -0.12 0.12 -0.07 -0.06 5 6 -0.18 0.04 0.16 0.03 -0.05 -0.04 0.16 -0.09 -0.03 6 1 -0.11 0.02 0.03 -0.14 0.00 0.19 0.21 -0.07 0.05 7 1 0.09 -0.06 -0.20 -0.25 0.05 0.33 0.21 0.03 0.03 8 1 -0.20 0.05 0.21 0.17 -0.10 -0.24 0.10 -0.10 -0.09 9 1 -0.28 0.08 0.30 0.07 -0.07 -0.10 0.17 -0.14 -0.04 10 6 0.01 -0.03 -0.08 0.02 -0.04 -0.04 0.10 0.00 -0.05 11 6 0.13 -0.10 -0.25 0.07 -0.07 -0.09 0.04 0.03 -0.05 12 1 0.25 -0.16 -0.43 0.03 -0.06 -0.03 0.02 0.09 -0.04 13 6 0.05 -0.04 -0.12 -0.16 0.05 0.16 0.22 0.06 -0.11 14 1 0.06 -0.05 -0.13 -0.23 0.09 0.26 0.26 0.08 -0.10 15 1 0.04 -0.04 -0.11 -0.11 0.04 0.09 0.21 0.08 -0.14 16 1 0.11 -0.09 -0.24 0.15 -0.11 -0.19 -0.01 0.02 -0.05 17 16 0.04 0.02 0.08 0.06 -0.02 -0.08 -0.23 -0.03 0.07 18 8 0.00 0.04 0.18 0.13 0.05 0.23 0.01 0.02 0.24 19 8 0.04 0.06 -0.02 0.01 0.13 -0.33 -0.51 0.12 -0.11 4 5 6 A A A Frequencies -- 41.4377 48.0936 62.6891 Red. masses -- 4.3272 5.0097 12.0267 Frc consts -- 0.0044 0.0068 0.0278 IR Inten -- 1.1081 2.1084 2.5332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.04 0.11 0.09 0.00 -0.07 0.12 0.03 0.01 2 6 -0.16 -0.01 0.12 0.06 -0.03 -0.04 0.12 0.09 0.00 3 6 0.03 -0.07 -0.03 0.01 -0.03 0.08 0.06 0.12 -0.02 4 6 0.14 -0.02 -0.12 0.08 0.03 0.05 -0.02 0.03 0.01 5 6 0.03 0.03 -0.05 0.07 0.04 0.00 0.05 -0.01 0.01 6 1 -0.29 0.08 0.22 0.12 0.00 -0.16 0.17 0.00 0.02 7 1 -0.29 -0.01 0.23 0.07 -0.05 -0.08 0.16 0.12 0.02 8 1 0.28 -0.03 -0.24 0.07 0.06 0.11 -0.08 0.01 0.01 9 1 0.06 0.06 -0.11 0.05 0.07 0.02 0.06 -0.06 0.01 10 6 0.09 -0.05 -0.03 0.12 -0.03 0.00 -0.03 0.10 0.00 11 6 0.08 -0.05 0.05 0.26 -0.11 -0.12 -0.11 0.15 0.01 12 1 0.03 -0.05 0.14 0.32 -0.18 -0.19 -0.11 0.19 0.00 13 6 0.17 -0.15 -0.16 -0.15 -0.01 0.24 0.09 0.17 -0.05 14 1 0.13 -0.17 -0.16 -0.22 -0.01 0.28 0.14 0.19 -0.05 15 1 0.30 -0.19 -0.24 -0.21 -0.01 0.32 0.06 0.19 -0.09 16 1 0.12 -0.03 0.05 0.34 -0.12 -0.18 -0.18 0.13 0.03 17 16 -0.05 0.07 0.03 -0.08 0.05 -0.04 -0.17 -0.16 0.04 18 8 -0.17 0.06 -0.02 -0.26 0.04 -0.07 -0.35 -0.11 0.23 19 8 0.08 0.03 0.05 -0.01 0.00 0.03 0.47 -0.12 -0.29 7 8 9 A A A Frequencies -- 85.7721 195.2396 229.6513 Red. masses -- 18.6431 3.2115 19.6763 Frc consts -- 0.0808 0.0721 0.6114 IR Inten -- 27.7218 0.4497 53.1168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.10 -0.02 -0.13 -0.01 0.00 0.00 2 6 0.00 -0.05 -0.01 -0.12 0.04 0.14 0.01 0.00 -0.01 3 6 0.00 -0.05 0.02 -0.08 0.03 0.11 -0.01 0.00 0.01 4 6 0.01 -0.01 0.04 -0.11 0.04 0.14 0.01 0.00 -0.01 5 6 -0.02 0.01 0.05 0.09 -0.02 -0.14 -0.01 0.00 0.01 6 1 -0.03 -0.01 0.00 0.20 -0.05 -0.25 -0.01 0.00 0.00 7 1 0.00 -0.06 -0.04 -0.26 0.07 0.30 0.02 -0.01 -0.04 8 1 0.01 0.01 0.07 -0.23 0.08 0.30 0.03 -0.01 -0.03 9 1 -0.05 0.03 0.09 0.20 -0.06 -0.28 -0.02 0.01 0.02 10 6 0.04 -0.05 0.00 -0.09 0.02 0.11 0.00 0.00 0.00 11 6 0.10 -0.08 -0.04 0.05 -0.06 -0.10 -0.01 0.00 0.01 12 1 0.11 -0.08 -0.05 0.14 -0.10 -0.23 -0.02 0.01 0.02 13 6 -0.05 -0.06 0.07 0.11 -0.02 -0.08 -0.03 0.01 0.03 14 1 -0.07 -0.06 0.07 0.18 -0.04 -0.14 -0.06 0.02 0.06 15 1 -0.07 -0.06 0.12 0.20 -0.04 -0.17 -0.08 0.02 0.08 16 1 0.13 -0.08 -0.06 0.10 -0.09 -0.17 0.00 -0.01 -0.01 17 16 -0.50 0.10 0.12 0.00 0.00 0.01 0.17 -0.07 0.47 18 8 0.61 0.01 -0.26 0.01 0.00 -0.01 -0.17 -0.23 -0.53 19 8 0.34 0.04 -0.11 0.00 0.01 0.00 -0.11 0.37 -0.45 10 11 12 A A A Frequencies -- 337.5841 387.9986 404.1650 Red. masses -- 2.5382 2.1046 2.3833 Frc consts -- 0.1704 0.1867 0.2294 IR Inten -- 0.0919 0.1599 7.7392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 -0.10 0.03 0.13 0.01 -0.03 -0.07 2 6 0.01 0.04 0.00 0.06 -0.03 -0.06 -0.10 -0.04 0.08 3 6 0.05 0.03 0.02 0.07 -0.03 -0.08 0.10 -0.09 -0.12 4 6 0.03 0.00 0.02 -0.06 0.03 0.08 0.00 0.02 0.11 5 6 0.03 0.01 -0.01 0.11 -0.03 -0.13 0.04 0.02 -0.01 6 1 -0.02 0.02 0.07 -0.36 0.09 0.44 -0.03 0.00 -0.09 7 1 0.00 0.04 0.00 0.05 -0.03 -0.06 -0.32 0.00 0.31 8 1 0.03 -0.01 0.01 -0.08 0.03 0.10 -0.17 0.09 0.37 9 1 0.06 0.01 -0.04 0.34 -0.09 -0.45 -0.02 0.09 0.06 10 6 0.04 0.04 0.03 -0.05 0.02 0.06 0.16 -0.06 -0.11 11 6 -0.13 0.13 -0.17 0.02 -0.02 -0.01 -0.06 0.06 0.01 12 1 -0.13 0.37 -0.27 0.18 -0.12 -0.24 0.02 0.13 -0.16 13 6 0.00 -0.23 0.09 -0.03 0.03 0.01 -0.05 0.06 0.02 14 1 -0.17 -0.40 -0.04 0.06 0.03 -0.04 -0.22 0.20 0.32 15 1 0.14 -0.37 0.29 -0.21 0.09 0.14 0.01 0.09 -0.19 16 1 -0.34 -0.01 -0.27 -0.09 0.05 0.16 -0.37 0.11 0.25 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 421.9599 482.6719 552.2236 Red. masses -- 3.0010 4.3164 5.8625 Frc consts -- 0.3148 0.5925 1.0533 IR Inten -- 3.0756 1.6548 0.8719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.11 -0.05 -0.08 -0.17 -0.01 0.20 0.13 0.10 2 6 0.00 -0.05 -0.06 -0.05 -0.18 -0.05 0.13 -0.22 0.20 3 6 0.06 -0.11 0.14 -0.19 -0.07 -0.01 -0.09 -0.10 -0.06 4 6 0.07 0.01 -0.01 0.17 0.01 0.09 -0.06 0.28 -0.16 5 6 -0.06 0.10 -0.05 0.14 0.01 0.13 0.16 0.17 0.12 6 1 -0.08 0.13 -0.10 -0.15 -0.10 -0.13 0.09 0.21 -0.09 7 1 -0.02 -0.15 -0.22 0.10 -0.14 -0.13 0.07 -0.21 0.23 8 1 0.26 0.07 -0.05 0.19 -0.07 -0.07 0.02 0.23 -0.27 9 1 -0.04 0.15 -0.08 0.16 0.15 0.05 0.13 -0.06 0.19 10 6 0.01 -0.15 0.11 0.06 0.14 0.15 -0.13 -0.06 -0.05 11 6 -0.14 -0.08 -0.09 0.04 0.17 -0.07 -0.10 -0.10 -0.04 12 1 -0.17 0.20 -0.14 -0.01 0.39 -0.08 0.02 -0.17 -0.22 13 6 0.12 0.12 0.07 -0.10 0.06 -0.15 -0.10 -0.07 -0.08 14 1 0.35 0.27 0.14 0.17 0.16 -0.17 -0.04 -0.09 -0.14 15 1 -0.06 0.27 -0.10 -0.25 0.18 -0.26 -0.16 -0.06 -0.02 16 1 -0.29 -0.25 -0.27 -0.01 -0.01 -0.31 -0.23 -0.03 0.13 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 576.7043 608.7549 708.4581 Red. masses -- 1.1020 1.1127 2.6317 Frc consts -- 0.2159 0.2429 0.7783 IR Inten -- 11.8558 2.1142 0.5204 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 0.01 0.04 -0.03 0.01 0.05 2 6 0.01 -0.02 0.01 0.04 -0.02 -0.03 0.02 0.00 -0.01 3 6 0.02 -0.01 -0.03 -0.04 0.00 0.03 -0.18 0.05 0.18 4 6 -0.03 0.02 0.03 -0.03 0.02 0.02 -0.01 0.01 0.02 5 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.04 -0.01 -0.05 6 1 -0.10 0.04 0.12 -0.02 0.02 0.03 -0.03 0.01 0.05 7 1 -0.08 0.00 0.11 0.19 -0.05 -0.21 0.31 -0.06 -0.35 8 1 -0.18 0.08 0.24 -0.05 0.03 0.05 -0.26 0.10 0.37 9 1 -0.01 0.00 0.03 0.10 -0.03 -0.11 0.04 -0.01 -0.05 10 6 0.02 -0.02 -0.04 0.00 -0.01 -0.01 0.15 -0.08 -0.20 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 12 1 -0.36 0.19 0.51 -0.11 0.05 0.16 0.04 0.00 -0.07 13 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.02 14 1 0.13 -0.04 -0.13 -0.43 0.12 0.41 0.31 -0.10 -0.32 15 1 -0.17 0.04 0.14 0.46 -0.11 -0.46 -0.07 0.00 0.10 16 1 0.32 -0.18 -0.46 0.10 -0.06 -0.14 -0.25 0.12 0.31 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 804.2837 819.2844 837.5920 Red. masses -- 1.3429 4.6712 3.4244 Frc consts -- 0.5118 1.8473 1.4154 IR Inten -- 65.6221 5.6316 0.6872 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.05 0.15 0.26 0.03 0.04 0.05 0.02 2 6 0.03 0.01 -0.07 0.14 -0.12 0.09 0.03 0.19 -0.02 3 6 -0.03 0.02 0.05 -0.11 -0.06 -0.01 -0.09 0.10 -0.11 4 6 0.04 0.02 -0.07 0.05 -0.20 0.03 0.14 -0.06 0.13 5 6 0.07 0.00 -0.01 -0.22 -0.04 -0.20 0.05 0.02 0.04 6 1 -0.39 0.06 0.43 0.00 0.24 0.33 0.13 0.00 0.12 7 1 -0.20 0.08 0.23 -0.10 -0.16 0.18 0.09 0.28 0.08 8 1 -0.21 0.08 0.24 0.01 -0.06 0.26 0.27 0.01 0.14 9 1 -0.32 0.12 0.49 -0.40 -0.07 0.10 0.07 0.16 -0.01 10 6 -0.04 0.00 0.03 0.05 0.07 0.09 0.02 -0.16 0.07 11 6 -0.01 -0.02 0.00 0.08 0.11 0.02 -0.05 -0.18 0.04 12 1 0.07 -0.08 -0.11 0.14 0.22 -0.13 -0.07 0.07 -0.06 13 6 0.02 0.00 0.01 -0.10 -0.04 -0.09 -0.13 0.04 -0.14 14 1 -0.03 0.01 0.06 -0.03 0.05 -0.01 -0.37 -0.18 -0.30 15 1 0.14 -0.03 -0.09 -0.10 0.03 -0.28 0.01 -0.10 0.03 16 1 -0.05 0.00 0.05 -0.02 0.05 -0.02 -0.33 -0.37 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 895.5106 953.9345 954.5404 Red. masses -- 1.5284 1.5613 1.5574 Frc consts -- 0.7222 0.8371 0.8360 IR Inten -- 0.3397 3.0534 4.6733 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.06 0.00 0.00 0.03 -0.02 -0.04 0.00 2 6 0.07 -0.02 -0.08 0.01 0.13 -0.04 0.00 -0.05 0.00 3 6 -0.06 0.01 0.06 -0.01 -0.03 0.00 0.01 0.02 0.00 4 6 -0.06 0.02 0.08 -0.03 0.03 -0.06 -0.07 0.04 -0.08 5 6 -0.05 0.01 0.06 0.01 -0.02 0.03 -0.04 -0.01 -0.01 6 1 -0.24 0.06 0.28 0.19 -0.09 0.05 -0.02 -0.03 -0.05 7 1 -0.37 0.09 0.44 -0.01 0.16 0.07 -0.04 -0.03 0.06 8 1 0.31 -0.10 -0.43 -0.14 0.02 0.02 -0.13 0.04 -0.03 9 1 0.23 -0.07 -0.31 0.06 -0.15 -0.02 0.01 -0.15 -0.05 10 6 0.05 -0.02 -0.06 0.01 0.00 0.01 0.03 0.00 0.02 11 6 0.00 0.01 0.00 0.04 -0.02 0.04 0.11 -0.02 0.09 12 1 -0.05 0.02 0.07 0.04 0.26 -0.09 0.09 0.60 -0.19 13 6 0.00 0.00 0.01 -0.03 -0.14 0.01 0.02 0.08 0.00 14 1 0.07 0.00 -0.03 0.37 0.27 0.28 -0.19 -0.14 -0.13 15 1 0.07 -0.01 -0.08 -0.37 0.23 -0.45 0.21 -0.12 0.23 16 1 -0.02 0.04 0.05 -0.19 -0.16 -0.08 -0.39 -0.34 -0.18 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 959.0119 984.2548 987.4137 Red. masses -- 1.4569 1.7067 10.8337 Frc consts -- 0.7894 0.9741 6.2233 IR Inten -- 0.5643 0.2912 16.2521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.06 0.09 -0.02 -0.11 -0.04 0.01 0.05 2 6 0.07 -0.03 -0.08 -0.06 0.02 0.07 0.04 -0.01 -0.04 3 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.03 0.01 0.03 4 6 0.09 -0.03 -0.08 0.06 -0.02 -0.07 -0.02 0.01 0.03 5 6 -0.05 0.02 0.06 -0.08 0.02 0.11 0.04 -0.01 -0.04 6 1 0.23 -0.05 -0.34 -0.37 0.09 0.45 0.17 -0.04 -0.20 7 1 -0.32 0.05 0.38 0.23 -0.05 -0.28 -0.14 0.03 0.17 8 1 -0.30 0.11 0.46 -0.21 0.07 0.28 0.09 -0.03 -0.11 9 1 0.25 -0.03 -0.33 0.33 -0.10 -0.43 -0.13 0.05 0.18 10 6 -0.02 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 11 6 -0.03 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 12 1 0.03 -0.15 -0.04 0.03 -0.03 -0.04 0.02 -0.03 -0.02 13 6 0.00 0.02 0.01 0.01 -0.01 -0.01 0.05 -0.02 -0.04 14 1 -0.02 -0.04 -0.05 -0.05 0.02 0.06 -0.19 0.07 0.21 15 1 0.11 -0.04 -0.01 -0.08 0.02 0.06 -0.21 0.05 0.18 16 1 0.09 0.05 0.01 0.03 -0.01 -0.03 0.04 0.01 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.02 0.15 18 8 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 0.54 -0.09 19 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.09 -0.49 -0.21 28 29 30 A A A Frequencies -- 1028.0807 1038.5028 1098.1238 Red. masses -- 1.4010 1.3646 1.8788 Frc consts -- 0.8725 0.8671 1.3349 IR Inten -- 49.1306 167.6433 3.3937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.18 -0.03 2 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.03 -0.04 3 6 -0.04 0.01 0.04 0.01 0.00 -0.01 0.00 -0.03 0.01 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.07 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.08 0.11 6 1 0.02 -0.01 -0.02 -0.01 0.00 0.01 -0.14 0.25 -0.17 7 1 -0.05 0.02 0.07 0.03 -0.01 -0.04 -0.42 -0.28 -0.29 8 1 0.02 0.00 -0.02 0.05 -0.01 -0.06 -0.40 -0.37 -0.20 9 1 -0.01 0.01 0.01 -0.01 0.00 0.01 0.10 -0.29 0.15 10 6 0.02 -0.01 -0.02 0.03 -0.02 -0.04 -0.02 0.02 -0.02 11 6 -0.04 0.02 0.05 -0.09 0.05 0.12 0.01 -0.01 0.01 12 1 0.15 -0.09 -0.21 0.34 -0.20 -0.49 0.01 0.05 -0.02 13 6 0.11 -0.03 -0.10 -0.04 0.01 0.04 0.00 0.02 0.00 14 1 -0.44 0.13 0.44 0.19 -0.06 -0.19 -0.06 -0.04 -0.04 15 1 -0.46 0.11 0.43 0.19 -0.04 -0.19 0.03 -0.01 0.04 16 1 0.16 -0.08 -0.21 0.37 -0.19 -0.49 -0.05 -0.05 -0.03 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1163.0208 1193.7151 1267.1872 Red. masses -- 1.4167 1.0641 1.3638 Frc consts -- 1.1290 0.8934 1.2903 IR Inten -- 14.2608 3.4589 0.7498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 2 6 0.02 -0.06 0.03 0.01 0.01 0.01 0.01 -0.03 0.01 3 6 0.01 0.10 -0.02 0.00 -0.05 0.01 0.01 0.11 -0.01 4 6 0.03 -0.06 0.04 0.01 0.01 0.00 0.02 -0.02 0.02 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 6 1 -0.36 0.26 -0.35 0.41 -0.29 0.39 0.02 -0.03 0.02 7 1 0.24 0.14 0.16 -0.20 -0.19 -0.13 -0.45 -0.42 -0.29 8 1 -0.21 -0.22 -0.10 -0.23 -0.16 -0.13 0.50 0.35 0.28 9 1 0.00 0.55 -0.13 0.00 0.62 -0.14 0.01 -0.02 0.01 10 6 -0.07 0.03 -0.07 -0.03 0.02 -0.03 -0.08 0.03 -0.07 11 6 0.02 -0.04 0.03 0.01 0.00 0.01 0.02 -0.02 0.02 12 1 0.01 0.08 -0.03 0.00 0.04 -0.01 0.00 0.08 -0.03 13 6 0.01 -0.05 0.03 0.00 0.01 0.00 0.01 -0.03 0.02 14 1 0.16 0.11 0.13 -0.03 -0.03 -0.02 0.09 0.07 0.08 15 1 -0.05 0.04 -0.06 0.02 -0.02 0.03 -0.05 0.04 -0.06 16 1 -0.17 -0.15 -0.06 -0.03 -0.02 -0.02 -0.11 -0.09 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1274.0523 1313.0367 1330.0458 Red. masses -- 19.1725 1.2360 1.1719 Frc consts -- 18.3360 1.2556 1.2215 IR Inten -- 155.5897 9.0105 32.1003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 0.03 0.00 0.04 -0.01 2 6 0.00 0.00 0.00 0.03 0.07 0.01 -0.02 0.01 -0.01 3 6 0.00 0.02 0.00 0.02 -0.04 0.03 -0.03 -0.05 -0.02 4 6 0.01 -0.01 0.01 -0.06 -0.01 -0.04 -0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.03 -0.03 0.03 6 1 -0.02 0.01 -0.01 -0.24 0.16 -0.23 0.04 0.01 0.03 7 1 -0.11 -0.09 -0.05 -0.12 -0.08 -0.08 0.13 0.13 0.07 8 1 0.16 0.11 0.09 0.09 0.10 0.05 0.17 0.11 0.10 9 1 0.00 -0.01 0.01 0.00 0.35 -0.08 0.02 0.10 0.00 10 6 -0.03 0.01 -0.03 0.02 -0.04 0.03 -0.05 -0.01 -0.03 11 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.00 12 1 0.03 0.02 -0.07 0.00 0.32 -0.12 -0.01 0.48 -0.19 13 6 0.00 -0.01 0.00 0.01 0.01 0.01 -0.02 0.01 -0.02 14 1 0.04 0.03 0.04 -0.30 -0.28 -0.22 0.26 0.27 0.20 15 1 0.00 0.01 -0.03 -0.22 0.20 -0.27 0.26 -0.25 0.33 16 1 0.01 -0.03 -0.03 0.32 0.22 0.15 0.35 0.23 0.16 17 16 0.05 0.52 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.54 0.13 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.10 -0.50 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1352.6872 1377.0033 1413.6662 Red. masses -- 1.5394 1.7730 6.0254 Frc consts -- 1.6596 1.9808 7.0947 IR Inten -- 1.8915 3.4307 25.8984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.04 -0.03 0.11 -0.05 -0.07 0.17 -0.09 2 6 -0.04 -0.09 -0.01 -0.05 -0.03 -0.04 -0.08 -0.21 -0.02 3 6 0.03 0.07 0.01 0.00 -0.10 0.03 0.03 0.35 -0.07 4 6 0.08 0.00 0.06 -0.04 -0.05 -0.02 -0.18 0.00 -0.14 5 6 0.00 0.06 -0.01 0.06 -0.09 0.06 0.08 -0.16 0.10 6 1 0.23 -0.17 0.23 0.13 -0.02 0.11 0.30 -0.15 0.27 7 1 0.16 0.10 0.11 0.35 0.33 0.23 0.07 -0.01 0.06 8 1 -0.13 -0.14 -0.06 0.39 0.28 0.22 0.03 0.09 0.00 9 1 0.01 -0.35 0.09 0.04 0.17 0.00 0.04 0.43 -0.07 10 6 -0.07 0.00 -0.05 -0.06 0.05 -0.06 0.24 -0.14 0.23 11 6 -0.02 -0.06 0.01 0.04 0.05 0.01 -0.04 0.00 -0.03 12 1 -0.02 0.41 -0.17 0.03 -0.18 0.09 -0.01 -0.14 0.05 13 6 0.04 -0.01 0.04 0.05 0.02 0.04 -0.02 -0.05 -0.01 14 1 -0.19 -0.22 -0.13 -0.20 -0.22 -0.14 0.15 0.15 0.10 15 1 -0.21 0.23 -0.27 -0.08 0.12 -0.12 -0.08 0.06 -0.10 16 1 0.28 0.15 0.14 -0.27 -0.15 -0.13 0.18 0.11 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1713.6664 1744.5934 1746.0902 Red. masses -- 10.1050 9.7389 9.4814 Frc consts -- 17.4840 17.4643 17.0317 IR Inten -- 7.7818 8.1175 1.0152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.32 0.06 -0.28 -0.17 0.02 -0.14 0.18 0.03 0.14 2 6 0.34 0.08 0.26 0.12 0.00 0.10 -0.15 -0.03 -0.12 3 6 -0.12 -0.02 -0.12 0.38 -0.02 0.38 -0.20 -0.05 -0.18 4 6 0.22 0.36 0.08 0.01 0.06 -0.01 0.11 0.22 0.04 5 6 -0.11 -0.41 0.01 -0.02 -0.10 0.01 -0.12 -0.27 -0.03 6 1 -0.17 -0.09 -0.13 -0.05 -0.09 -0.02 -0.05 0.15 -0.07 7 1 0.04 -0.16 0.05 0.11 -0.01 0.10 -0.04 0.05 -0.04 8 1 -0.09 0.11 -0.08 0.05 0.10 0.01 0.00 0.13 -0.03 9 1 -0.14 -0.17 -0.06 -0.04 -0.08 -0.02 -0.11 0.11 -0.11 10 6 -0.09 -0.15 -0.01 0.13 0.35 -0.04 0.23 0.41 0.01 11 6 0.04 0.10 -0.01 -0.13 -0.26 0.00 -0.20 -0.36 -0.01 12 1 0.03 0.01 0.03 -0.13 -0.03 -0.09 -0.20 -0.03 -0.13 13 6 0.07 -0.01 0.07 -0.31 -0.03 -0.31 0.18 0.03 0.17 14 1 0.02 -0.04 0.04 -0.07 0.17 -0.12 0.02 -0.13 0.05 15 1 0.01 0.03 -0.01 -0.10 -0.21 -0.03 0.06 0.13 0.03 16 1 -0.01 0.06 -0.04 0.02 -0.14 0.07 0.09 -0.16 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1764.1965 2719.8001 2726.5402 Red. masses -- 9.7825 1.0947 1.0953 Frc consts -- 17.9388 4.7712 4.7973 IR Inten -- 6.1269 44.9200 38.2866 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.02 0.22 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 -0.09 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.22 0.08 0.19 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.21 0.32 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.15 -0.31 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 0.19 -0.08 -0.01 -0.01 0.00 0.02 0.03 0.01 7 1 0.01 0.18 -0.02 -0.01 0.02 -0.01 0.04 -0.08 0.05 8 1 -0.13 0.07 -0.11 -0.03 0.07 -0.04 0.00 0.00 0.00 9 1 -0.11 0.15 -0.11 0.02 0.00 0.02 -0.01 0.00 -0.01 10 6 -0.18 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.09 0.18 0.00 -0.06 0.03 -0.05 -0.01 0.00 -0.01 12 1 0.08 0.02 0.05 0.64 0.18 0.38 0.06 0.02 0.03 13 6 -0.15 -0.01 -0.14 0.00 0.01 0.00 -0.01 -0.09 0.01 14 1 -0.02 0.10 -0.05 0.02 -0.04 0.03 -0.23 0.47 -0.37 15 1 -0.04 -0.08 -0.02 -0.04 -0.07 -0.02 0.36 0.61 0.22 16 1 -0.05 0.08 -0.07 0.16 -0.52 0.32 0.02 -0.06 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.1718 2747.7656 2754.7912 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7474 4.7567 4.7993 IR Inten -- 86.0747 43.4126 101.1040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.02 -0.02 0.03 -0.02 0.02 -0.03 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.04 -0.02 0.02 -0.04 0.02 0.01 -0.02 0.01 5 6 0.02 0.00 0.02 -0.02 -0.01 -0.01 0.03 0.00 0.02 6 1 0.22 0.43 0.09 0.19 0.38 0.08 0.23 0.46 0.10 7 1 0.20 -0.40 0.24 0.21 -0.42 0.25 -0.21 0.44 -0.26 8 1 0.20 -0.45 0.25 -0.23 0.53 -0.30 -0.12 0.28 -0.16 9 1 -0.34 -0.06 -0.24 0.24 0.04 0.17 -0.43 -0.08 -0.31 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 0.01 0.02 -0.05 -0.01 -0.03 -0.03 -0.01 -0.02 13 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.02 -0.04 0.03 0.01 -0.02 0.02 0.01 -0.02 0.01 15 1 -0.03 -0.05 -0.02 -0.03 -0.05 -0.02 0.03 0.06 0.02 16 1 0.01 -0.04 0.02 0.00 0.01 0.00 0.01 -0.02 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2763.6132 2777.5566 2786.5513 Red. masses -- 1.0800 1.0551 1.0544 Frc consts -- 4.8600 4.7957 4.8238 IR Inten -- 196.4793 227.7037 121.0880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.24 0.47 0.10 0.01 0.01 0.00 0.03 0.07 0.01 7 1 -0.13 0.28 -0.16 0.00 0.01 0.00 -0.03 0.06 -0.04 8 1 0.13 -0.29 0.16 -0.02 0.04 -0.02 0.02 -0.05 0.03 9 1 0.53 0.09 0.38 -0.06 -0.01 -0.04 0.06 0.01 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 -0.02 -0.05 0.01 0.01 0.03 0.00 12 1 0.08 0.02 0.05 0.44 0.09 0.27 -0.28 -0.06 -0.17 13 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.04 14 1 0.02 -0.04 0.03 -0.13 0.31 -0.22 -0.20 0.49 -0.35 15 1 0.03 0.07 0.02 -0.15 -0.30 -0.09 -0.25 -0.47 -0.14 16 1 -0.03 0.07 -0.05 -0.19 0.52 -0.34 0.12 -0.32 0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1186.825912730.392533158.69512 X 0.99969 0.01085 0.02250 Y -0.01034 0.99970 -0.02242 Z -0.02274 0.02218 0.99950 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07298 0.03172 0.02742 Rotational constants (GHZ): 1.52065 0.66098 0.57136 2 imaginary frequencies ignored. Zero-point vibrational energy 342162.8 (Joules/Mol) 81.77888 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.52 59.62 69.20 90.20 123.41 (Kelvin) 280.91 330.42 485.71 558.24 581.50 607.11 694.46 794.53 829.75 875.86 1019.31 1157.18 1178.77 1205.11 1288.44 1372.50 1373.37 1379.80 1416.12 1420.67 1479.18 1494.17 1579.95 1673.33 1717.49 1823.20 1833.07 1889.16 1913.64 1946.21 1981.20 2033.95 2465.58 2510.08 2512.23 2538.28 3913.18 3922.88 3948.25 3953.42 3963.53 3976.22 3996.28 4009.22 Zero-point correction= 0.130323 (Hartree/Particle) Thermal correction to Energy= 0.141225 Thermal correction to Enthalpy= 0.142169 Thermal correction to Gibbs Free Energy= 0.090605 Sum of electronic and zero-point Energies= 0.117265 Sum of electronic and thermal Energies= 0.128167 Sum of electronic and thermal Enthalpies= 0.129111 Sum of electronic and thermal Free Energies= 0.077547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.620 37.697 108.525 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.705 Vibrational 86.842 31.736 36.556 Vibration 1 0.593 1.984 6.004 Vibration 2 0.594 1.981 5.189 Vibration 3 0.595 1.978 4.894 Vibration 4 0.597 1.972 4.371 Vibration 5 0.601 1.959 3.754 Vibration 6 0.636 1.847 2.178 Vibration 7 0.652 1.796 1.882 Vibration 8 0.718 1.600 1.224 Vibration 9 0.756 1.496 1.008 Vibration 10 0.769 1.461 0.947 Vibration 11 0.784 1.423 0.885 Vibration 12 0.839 1.288 0.703 Vibration 13 0.908 1.135 0.540 Vibration 14 0.933 1.082 0.492 Vibration 15 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.211224D-41 -41.675256 -95.960823 Total V=0 0.185784D+19 18.269008 42.065945 Vib (Bot) 0.215439D-55 -55.666676 -128.177259 Vib (Bot) 1 0.753798D+01 0.877255 2.019955 Vib (Bot) 2 0.499255D+01 0.698323 1.607947 Vib (Bot) 3 0.429913D+01 0.633381 1.458413 Vib (Bot) 4 0.329303D+01 0.517595 1.191807 Vib (Bot) 5 0.239883D+01 0.380000 0.874982 Vib (Bot) 6 0.102312D+01 0.009928 0.022861 Vib (Bot) 7 0.857772D+00 -0.066628 -0.153417 Vib (Bot) 8 0.550879D+00 -0.258944 -0.596241 Vib (Bot) 9 0.463372D+00 -0.334070 -0.769224 Vib (Bot) 10 0.439650D+00 -0.356892 -0.821775 Vib (Bot) 11 0.415504D+00 -0.381425 -0.878263 Vib (Bot) 12 0.345707D+00 -0.461292 -1.062164 Vib (Bot) 13 0.283576D+00 -0.547330 -1.260275 Vib (Bot) 14 0.265101D+00 -0.576589 -1.327645 Vib (Bot) 15 0.243076D+00 -0.614258 -1.414381 Vib (V=0) 0.189491D+05 4.277587 9.849509 Vib (V=0) 1 0.805455D+01 0.906041 2.086237 Vib (V=0) 2 0.551753D+01 0.741745 1.707930 Vib (V=0) 3 0.482811D+01 0.683777 1.574455 Vib (V=0) 4 0.383077D+01 0.583286 1.343066 Vib (V=0) 5 0.295039D+01 0.469879 1.081936 Vib (V=0) 6 0.163876D+01 0.214516 0.493942 Vib (V=0) 7 0.149286D+01 0.174019 0.400694 Vib (V=0) 8 0.124395D+01 0.094804 0.218295 Vib (V=0) 9 0.118170D+01 0.072507 0.166954 Vib (V=0) 10 0.116580D+01 0.066625 0.153409 Vib (V=0) 11 0.115011D+01 0.060740 0.139858 Vib (V=0) 12 0.110788D+01 0.044491 0.102445 Vib (V=0) 13 0.107482D+01 0.031335 0.072151 Vib (V=0) 14 0.106593D+01 0.027729 0.063849 Vib (V=0) 15 0.105595D+01 0.023645 0.054446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.114527D+07 6.058906 13.951147 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037259 0.000025746 0.000008088 2 6 -0.000009418 0.000009661 -0.000098987 3 6 -0.000030790 0.000019794 -0.000047698 4 6 -0.000128378 0.000018972 0.000140438 5 6 -0.000141311 -0.000028246 0.000141931 6 1 -0.000001322 0.000005832 -0.000001725 7 1 -0.000002583 0.000024074 -0.000023107 8 1 -0.000004758 -0.000020612 0.000029156 9 1 0.000003815 -0.000009161 0.000034781 10 6 -0.000062325 0.000066958 -0.000042066 11 6 -0.000029443 -0.000041909 -0.000168855 12 1 -0.000030841 -0.000006490 -0.000043623 13 6 -0.000052740 0.000045622 -0.000022547 14 1 -0.000002495 0.000005571 -0.000002548 15 1 -0.000010317 0.000001841 -0.000001250 16 1 -0.000001323 -0.000003677 -0.000010755 17 16 0.000252077 -0.000093988 0.000019631 18 8 0.000196010 -0.000085969 0.000155690 19 8 0.000093399 0.000065979 -0.000066555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252077 RMS 0.000073401 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 --- -0.00009 -0.00003 0.00027 0.00040 0.00079 Eigenvalues --- 0.00229 0.00444 0.00657 0.00972 0.01000 Eigenvalues --- 0.01147 0.01588 0.01660 0.02260 0.04290 Eigenvalues --- 0.04413 0.05176 0.05266 0.05630 0.06580 Eigenvalues --- 0.07299 0.07656 0.07955 0.08399 0.10071 Eigenvalues --- 0.10268 0.13304 0.15106 0.16070 0.17864 Eigenvalues --- 0.21361 0.22256 0.22474 0.30134 0.33025 Eigenvalues --- 0.34429 0.43558 0.50031 0.59735 0.60482 Eigenvalues --- 0.62164 0.62911 0.63633 0.77580 0.81251 Eigenvalues --- 0.88933 1.37018 1.42889 1.43243 1.44016 Eigenvalues --- 1.44597 Eigenvalue 1 is -9.31D-05 should be greater than 0.000000 Eigenvector: Z12 Z18 Z11 Z9 Z16 1 0.44934 -0.37381 0.27289 -0.27280 0.26779 X9 X12 Z8 Z7 Z17 1 0.22971 -0.20257 -0.18027 0.17404 -0.17012 Eigenvalue 2 is -2.61D-05 should be greater than 0.000000 Eigenvector: Z19 Y19 Z7 Z14 Z18 1 0.45911 -0.30747 -0.29462 -0.24292 -0.23221 Z8 X7 Z17 Z2 X14 1 0.20705 0.20567 0.17923 -0.17827 0.17677 Quadratic step=4.198D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.107D-03. Angle between NR and scaled steps= 39.02 degrees. Angle between quadratic step and forces= 38.31 degrees. Linear search not attempted -- first point. TrRot= 0.009934 -0.000023 0.005230 0.501706 -0.002771 -0.501728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.81902 -0.00004 0.00000 -0.03440 -0.02322 -4.84224 Y1 -2.28666 0.00003 0.00000 0.00014 0.00094 -2.28572 Z1 -0.54310 0.00001 0.00000 0.01420 0.00459 -0.53851 X2 -2.73144 -0.00001 0.00000 -0.01632 -0.00854 -2.73998 Y2 -2.58557 0.00001 0.00000 0.00161 0.00049 -2.58507 Z2 0.88222 -0.00010 0.00000 -0.01213 -0.01702 0.86520 X3 -1.25581 -0.00003 0.00000 -0.01892 -0.01335 -1.26916 Y3 -0.41491 0.00002 0.00000 0.00414 0.00175 -0.41316 Z3 1.80896 -0.00005 0.00000 -0.01355 -0.01197 1.79698 X4 -4.38798 -0.00013 0.00000 -0.05025 -0.03898 -4.42696 Y4 2.29883 0.00002 0.00000 0.00184 0.00262 2.30145 Z4 -0.55523 0.00014 0.00000 0.02730 0.02481 -0.53042 X5 -5.70066 -0.00014 0.00000 -0.05504 -0.04216 -5.74282 Y5 0.22934 -0.00003 0.00000 0.00043 0.00214 0.23148 Z5 -1.24209 0.00014 0.00000 0.04062 0.03218 -1.20992 X6 -5.91371 0.00000 0.00000 -0.03375 -0.02095 -5.93466 Y6 -3.89304 0.00001 0.00000 -0.00091 0.00082 -3.89222 Z6 -1.22048 0.00000 0.00000 0.01603 0.00163 -1.21885 X7 -2.05031 0.00000 0.00000 -0.00099 0.00550 -2.04482 Y7 -4.45483 0.00002 0.00000 0.00230 0.00048 -4.45435 Z7 1.41645 -0.00002 0.00000 -0.03014 -0.03584 1.38062 X8 -5.01644 0.00000 0.00000 -0.06265 -0.05014 -5.06658 Y8 4.19367 -0.00002 0.00000 0.00204 0.00349 4.19716 Z8 -1.06444 0.00003 0.00000 0.04434 0.04283 -1.02162 X9 -7.44124 0.00000 0.00000 -0.07200 -0.05654 -7.49778 Y9 0.35238 -0.00001 0.00000 -0.00103 0.00214 0.35452 Z9 -2.33174 0.00003 0.00000 0.06794 0.05540 -2.27635 X10 -2.01217 -0.00006 0.00000 -0.02381 -0.01594 -2.02811 Y10 2.12916 0.00007 0.00000 0.00187 0.00073 2.12989 Z10 0.88484 -0.00004 0.00000 -0.01619 -0.01307 0.87178 X11 -0.60100 -0.00003 0.00000 -0.00533 0.00174 -0.59927 Y11 4.20365 -0.00004 0.00000 -0.00346 -0.00509 4.19856 Z11 1.27242 -0.00017 0.00000 -0.05734 -0.04799 1.22442 X12 1.20252 -0.00003 0.00000 0.01408 0.01889 1.22141 Y12 4.19121 -0.00001 0.00000 -0.00807 -0.01098 4.18023 Z12 2.23726 -0.00004 0.00000 -0.09264 -0.07889 2.15837 X13 0.67738 -0.00005 0.00000 -0.02247 -0.02084 0.65654 Y13 -0.77370 0.00005 0.00000 0.01007 0.00549 -0.76821 Z13 3.41970 -0.00002 0.00000 -0.00878 -0.00299 3.41671 X14 1.22107 0.00000 0.00000 -0.01953 -0.01966 1.20141 Y14 -2.60982 0.00001 0.00000 0.01262 0.00709 -2.60274 Z14 4.12322 0.00000 0.00000 -0.00510 -0.00043 4.12279 X15 1.77791 -0.00001 0.00000 -0.02488 -0.02516 1.75275 Y15 0.74798 0.00000 0.00000 0.01354 0.00786 0.75584 Z15 4.22125 0.00000 0.00000 -0.01181 -0.00133 4.21993 X16 -1.12551 0.00000 0.00000 -0.00936 -0.00063 -1.12614 Y16 6.06036 0.00000 0.00000 -0.00401 -0.00475 6.05561 Z16 0.60364 -0.00001 0.00000 -0.05497 -0.04442 0.55922 X17 4.32303 0.00025 0.00000 0.08886 0.10074 4.42376 Y17 -0.76802 -0.00009 0.00000 -0.02855 -0.02760 -0.79562 Z17 -0.81768 0.00002 0.00000 0.00556 0.02045 -0.79723 X18 4.51403 0.00020 0.00000 0.11626 0.12811 4.64214 Y18 1.88613 -0.00009 0.00000 -0.02861 -0.02770 1.85843 Z18 -0.88430 0.00016 0.00000 0.10475 0.12371 -0.76059 X19 3.56566 0.00009 0.00000 0.06520 0.08113 3.64678 Y19 -2.74078 0.00007 0.00000 0.03684 0.04006 -2.70072 Z19 -2.43157 -0.00007 0.00000 -0.06210 -0.05164 -2.48322 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.128114 0.001800 NO RMS Displacement 0.038915 0.001200 NO Predicted change in Energy=-1.204481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|CAB14|17-Nov-201 6|0||# freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.550118,-1.210051,-0.287395|C,-1.445414,-1.368224,0. 46685|C,-0.664548,-0.219563,0.957259|C,-2.322019,1.216491,-0.293814|C, -3.01666,0.12136,-0.657288|H,-3.129402,-2.060106,-0.645848|H,-1.084978 ,-2.357393,0.749555|H,-2.654584,2.219194,-0.563278|H,-3.937736,0.18646 9,-1.233906|C,-1.064794,1.126701,0.468238|C,-0.318036,2.224477,0.67333 5|H,0.636346,2.217893,1.183908|C,0.358452,-0.409422,1.809625|H,0.64616 3,-1.381059,2.181913|H,0.940827,0.395812,2.233791|H,-0.595594,3.207004 ,0.319432|S,2.287647,-0.406421,-0.4327|O,2.388721,0.998096,-0.467953|O ,1.886864,-1.45036,-1.286733||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .013058|RMSD=9.645e-009|RMSF=7.340e-005|ZeroPoint=0.1303229|Thermal=0. 1412245|Dipole=-0.0483407,-0.0469992,0.6172743|DipoleDeriv=-0.2005292, -0.1166635,-0.0516621,-0.08702,0.0864419,-0.0799425,-0.0397407,-0.0966 778,-0.1114009,-0.2716531,0.1584035,-0.0305629,0.0113293,-0.2549801,0. 0153779,-0.0019,0.1319012,-0.2489278,0.2272612,-0.0884421,0.052258,0.2 489323,0.1780097,0.1381415,0.0050698,-0.0340074,0.1385416,-0.0476813,0 .1354653,0.0449246,0.0953555,-0.2489023,0.0616874,0.051728,0.050356,-0 .1425091,-0.2440191,-0.1346646,-0.0214142,-0.1244212,-0.2074868,-0.065 5377,-0.0399642,-0.076731,-0.1826383,0.1905206,0.0611544,0.0211736,0.1 482176,0.1827133,0.0912013,0.0141696,0.040941,0.1586404,0.1249313,-0.0 449155,-0.025268,-0.0657636,0.2653548,-0.0583985,-0.035669,-0.0463488, 0.1419018,0.1164215,-0.0839911,-0.0154947,-0.072888,0.2478468,-0.04663 27,-0.0148919,-0.0500129,0.1497318,0.2757644,0.0488505,0.0624217,-0.03 08108,0.0736063,-0.0135771,0.0738619,0.0366293,0.2002181,0.0860194,-0. 0600183,0.0492098,-0.1540743,-0.2516442,-0.041101,0.0603591,0.0316328, 0.0621196,-0.3712647,0.0228457,0.0133739,0.032644,-0.3789171,0.0064572 ,-0.0161173,-0.0831205,-0.3692683,0.2366749,0.1246354,-0.0144376,0.009 3378,0.1087802,0.0357119,0.0122154,0.1183816,0.1714524,-0.7649892,0.19 89142,-0.0586849,0.0050305,-0.4093238,-0.0104298,0.052583,0.029747,-0. 5931909,0.2078949,-0.0482044,0.0023826,-0.1253265,0.2558871,-0.1238557 ,-0.0081746,-0.048081,0.214545,0.2453075,-0.0332688,0.02982,0.105064,0 .0514656,0.1174515,0.006232,0.0209765,0.2319667,0.1251085,-0.0730798,- 0.014829,0.0151171,0.3505965,-0.0201289,-0.0256804,-0.0557982,0.177109 ,0.6799444,0.210606,0.0777573,0.1359706,1.3706465,0.195597,-0.0932656, 0.2741281,1.1362669,-0.3378701,-0.1038434,-0.0431802,-0.168971,-0.7461 04,-0.1589932,0.0326171,0.1787821,-0.4961328,-0.2778277,-0.1737675,-0. 0778234,0.0222686,-0.6740124,-0.0430164,-0.0333961,-0.422671,-0.638405 1|Polar=93.862183,10.8878899,136.1568963,41.3594335,2.4891453,55.69402 52|HyperPolar=89.9423812,-5.2779082,7.6113163,-15.6616121,-111.3976379 ,37.1497573,42.5107341,50.6596089,22.9325131,-24.3672986|PG=C01 [X(C8H 8O2S1)]|NImag=2||0.61157904,-0.03211977,0.54538230,0.32142573,-0.03916 531,0.35526837,-0.38756098,0.02891383,-0.22357222,0.62277939,0.0571827 4,-0.07695370,0.04012187,-0.01595121,0.51509050,-0.22510850,0.02092403 ,-0.21091264,0.33332386,-0.02672662,0.36508666,-0.03755213,-0.01559948 ,-0.02936106,-0.10333219,-0.07861844,-0.01952272,0.59829311,-0.0204154 7,0.00496760,-0.01461555,-0.07673477,-0.19048341,-0.04871852,-0.005137 36,0.57241857,-0.02981556,-0.00973782,-0.01440566,-0.01818037,-0.04936 282,-0.07813882,0.35736067,-0.05694067,0.44073937,0.01802332,-0.014679 86,0.00875388,-0.00737447,0.00031601,-0.00533894,-0.01184928,0.0165120 5,-0.01230466,0.51358389,-0.00017904,-0.06753986,0.00454244,-0.0041935 5,-0.00707304,-0.00225050,0.02461969,-0.00774983,0.01768873,0.15776850 ,0.72587920,0.00757226,-0.00440978,0.01123527,-0.00456523,0.00096812,- 0.00273450,-0.01537079,0.01311878,-0.00452591,0.21905277,0.05763107,0. 26644313,-0.08697361,0.07793649,-0.01675571,-0.01841236,0.03016653,-0. 01808518,-0.00481116,-0.00098955,-0.00043106,-0.19498184,-0.21502605,- 0.07234485,0.49598423,0.04134742,-0.23341568,0.03441385,0.04332069,-0. 01116084,0.02979827,-0.00595168,-0.00258148,-0.00544248,-0.18639498,-0 .38262071,-0.09559731,0.13203079,0.74703858,-0.01457889,0.05812055,-0. 07938480,-0.01901391,0.02079424,-0.00746703,-0.00018184,-0.00044362,-0 .00365469,-0.07417212,-0.11332239,-0.09740188,0.21681962,0.04493176,0. 26773464,-0.08902653,-0.07653588,-0.02841884,-0.02393755,-0.01938725,- 0.01953990,0.00074301,-0.00024008,-0.00526081,-0.00010000,0.00120879,- 0.00097780,0.00653040,0.00253104,-0.00054856,0.10717911,-0.07670716,-0 .14671056,-0.04785210,-0.00759047,0.00176837,-0.00500212,0.00000886,-0 .00073713,0.00045688,0.00121403,-0.00215328,0.00094498,-0.00890069,-0. 03789438,-0.00418462,0.09142184,0.18489909,-0.02816352,-0.04800319,-0. 05963811,-0.02043307,-0.01289077,-0.00714042,-0.00534425,0.00041241,0. 00509352,-0.00096938,0.00083893,0.00055802,-0.00012748,0.00383932,0.00 701315,0.05327003,0.05541260,0.05684953,-0.01647303,0.02519450,-0.0166 2298,-0.05560664,0.05530488,-0.01183109,0.00556459,-0.01325554,-0.0004 9989,0.00009725,-0.00010957,0.00007789,0.00062982,-0.00013171,-0.00522 496,-0.00133056,0.00028788,0.00079791,0.06939081,0.01371443,-0.0087481 6,0.00999278,0.05553738,-0.18635146,0.04316128,-0.00252197,-0.03632206 ,-0.00007092,-0.00023347,0.00038802,-0.00012380,0.00021172,0.00030839, 0.00041718,0.00021481,0.00102346,0.00000898,-0.06468843,0.23260265,-0. 01575325,0.01743891,-0.00494735,-0.01234032,0.04289889,-0.05160464,-0. 00040505,-0.00717832,0.00703542,-0.00013144,-0.00026693,-0.00009499,-0 .00526828,0.00058300,0.00476366,0.00080398,0.00007392,-0.00197581,0.03 468983,-0.05200008,0.04795003,0.00158878,-0.00148263,-0.00416165,0.000 03508,-0.00010313,0.00006668,-0.00186018,-0.00057210,-0.00174005,-0.05 343617,0.05261640,-0.01040214,0.00590951,-0.01345859,0.00046410,0.0000 1595,-0.00022423,0.00032476,-0.00030279,0.00013736,0.00037797,0.066809 10,-0.00151761,-0.00202659,-0.00026290,-0.00039571,0.00030541,-0.00028 030,0.00009244,0.00074179,0.00008233,0.05221323,-0.18957938,0.04166949 ,-0.00158389,-0.04230809,0.00214201,0.00012508,-0.00038428,0.00004139, 0.00006183,-0.00020763,-0.00002232,-0.05887372,0.23879907,-0.00435339, -0.00003119,0.00574935,0.00034066,0.00000627,0.00017656,-0.00202883,-0 .00042345,0.00011043,-0.00993047,0.04229544,-0.05058036,-0.00040479,-0 .00572226,0.00673035,0.00028992,-0.00007771,-0.00028653,0.00043969,0.0 0005615,-0.00067220,0.03059457,-0.05000902,0.04422737,-0.01203102,0.01 211161,-0.01260665,0.00035027,0.00063546,-0.00051219,0.00005819,0.0000 0566,0.00007400,-0.02288290,-0.01239291,-0.01702946,-0.16889254,0.0099 9326,-0.07957153,0.00042011,0.00016522,0.00020368,-0.00022529,0.000108 80,0.00008522,-0.00040181,-0.00063872,0.00132559,0.20210798,0.02394459 ,-0.01077907,0.01597661,0.00056541,-0.00293022,0.00057223,0.00000287,- 0.00002913,-0.00002195,-0.02406468,-0.00345890,-0.01441126,0.00975874, -0.03455153,0.00545570,0.00072293,-0.00043781,0.00047000,0.00036825,-0 .00000452,0.00029028,-0.00071502,-0.00020903,-0.00057318,-0.00878897,0 .05432486,-0.01344026,0.00885128,-0.00187629,-0.00045823,0.00057103,0. 00086323,0.00013319,-0.00010398,0.00000478,-0.01620728,-0.00677307,-0. 00372954,-0.07957841,0.00523704,-0.09165343,0.00019501,0.00012130,0.00 021135,0.00012169,0.00004355,-0.00035364,0.00133224,-0.00053103,-0.001 66009,0.11190786,-0.00728245,0.09286588,-0.00660277,0.00234577,-0.0020 9988,0.00935154,-0.00970344,0.00275649,-0.07675376,0.05405436,-0.01401 317,-0.19777691,0.02696278,-0.08059663,-0.03337760,-0.03121712,-0.0217 1577,-0.00001347,0.00011918,0.00010273,-0.00060977,-0.00158766,-0.0010 0308,-0.01589785,0.01103450,-0.01514535,0.00159055,-0.00125693,-0.0041 2839,0.56664509,-0.00510797,0.00119304,-0.00361449,-0.00213295,-0.0400 1542,0.00459859,0.03287298,-0.20154325,0.04244197,0.02771694,-0.055213 86,0.01367318,-0.02604727,-0.00903550,-0.01489089,0.00020019,0.0002539 9,0.00001203,-0.00125305,-0.00094394,-0.00069553,0.02235850,-0.0052562 3,0.01409958,-0.00100178,-0.00197849,0.00015611,0.17907592,0.76722184, -0.00052734,-0.00019472,-0.00410579,0.00066382,-0.00291775,0.00745278, -0.00976615,0.05682465,-0.08411802,-0.08261690,0.01283822,-0.11802700, -0.02216369,-0.01613703,-0.00600084,0.00010102,0.00003372,-0.00009932, -0.00119955,-0.00106863,0.00052263,-0.01530587,0.00747928,-0.00312250, -0.00431085,-0.00015624,0.00584431,0.21302649,-0.01527071,0.27477427,0 .00133694,-0.00086403,0.00093939,-0.00028021,0.00039892,-0.00110788,0. 01001303,-0.01063337,0.00580129,-0.04151273,-0.02850471,-0.02221286,-0 .00184506,0.00441715,-0.00212290,-0.00007133,-0.00004692,0.00007235,0. 00001998,0.00037301,0.00008211,-0.00188967,-0.00003311,-0.00073499,0.0 0008750,-0.00049487,-0.00000665,-0.21604493,-0.22457573,-0.04458073,0. 48581184,0.00203496,-0.00273761,0.00158090,-0.00078829,-0.00358275,-0. 00030782,-0.00541682,-0.05408675,0.00956535,-0.02835604,-0.00546415,-0 .01433027,0.00187743,0.00635775,0.00075253,0.00007464,0.00016288,0.000 01478,-0.00032878,-0.00040487,-0.00029434,0.00019686,0.00001415,0.0002 3819,0.00001864,-0.00000140,-0.00002858,-0.22407563,-0.39623871,-0.059 11154,0.20649337,0.68676874,0.00033544,0.00008801,0.00028126,-0.000731 79,0.00102718,0.00026176,0.00450333,0.00539544,0.00627130,-0.02195502, -0.01392222,-0.00415038,-0.00196096,0.00144003,-0.00050664,0.00003103, -0.00005558,-0.00009223,0.00021460,0.00033051,-0.00004407,-0.00087227, -0.00013549,-0.00077119,0.00022234,-0.00028475,-0.00014679,-0.04510168 ,-0.05955760,-0.07086702,0.15597710,0.00529721,0.21480601,0.00023346,- 0.00040579,0.00001400,-0.00030001,0.00019705,-0.00023450,-0.00023993,- 0.00101990,0.00167957,0.00085447,-0.00189125,-0.00377009,0.00006590,0. 00039954,0.00013584,-0.00000389,-0.00004945,-0.00001757,0.00005514,-0. 00009832,0.00006905,0.00003983,0.00001422,0.00007965,-0.00038075,0.000 00560,0.00017972,-0.02422197,-0.01230873,-0.01457692,-0.18314403,0.001 62196,-0.07574036,0.21404971,-0.00004821,0.00028428,0.00001420,0.00016 466,0.00017750,0.00010588,-0.00099524,-0.00119508,-0.00097817,-0.00172 489,-0.00164199,0.00098734,-0.00044127,-0.00002637,-0.00033507,-0.0000 2973,-0.00004806,-0.00000791,0.00002382,0.00004524,0.00000429,0.000067 07,-0.00004108,0.00002541,0.00008483,-0.00007100,-0.00012520,-0.026737 20,-0.00457170,-0.01243077,0.00401876,-0.03375262,0.00044187,0.0085207 2,0.04565908,-0.00014955,-0.00017312,0.00028073,-0.00013713,0.00002691 ,0.00001062,0.00175677,-0.00103753,-0.00230882,-0.00407937,0.00093590, 0.00631978,0.00040439,0.00001949,-0.00001367,-0.00000131,-0.00001047,0 .00000079,0.00004973,-0.00006553,-0.00004823,0.00001411,0.00008924,-0. 00009471,0.00029493,-0.00000168,-0.00066279,-0.01190850,-0.00503447,0. 00123576,-0.07609970,-0.00046966,-0.08266683,0.10285343,-0.00001714,0. 07650640,0.00369929,-0.00540142,0.00245300,-0.03501346,-0.02069934,-0. 03142086,-0.34310443,0.05308898,-0.23845393,-0.00185444,-0.00011623,-0 .00136769,0.00037223,0.00340621,-0.00020532,-0.00013420,0.00055216,0.0 0021131,-0.00099389,-0.00050723,-0.00044569,-0.00002835,-0.00029040,0. 00017980,0.00011332,-0.00005209,0.00017053,-0.00979725,0.02862961,-0.0 1733146,-0.00191383,-0.00299342,-0.00118525,-0.00116393,0.00008471,-0. 00049620,0.52697200,-0.00229051,-0.00269170,-0.00120138,-0.02119531,0. 00119013,-0.01631848,0.05258867,-0.07778818,0.04456866,0.00073933,-0.0 0251434,0.00101163,0.00070134,-0.00034111,0.00039568,-0.00026141,0.000 32880,-0.00009900,-0.00092982,-0.00134737,-0.00060559,0.00066478,-0.00 012583,0.00035593,-0.00015782,0.00006639,-0.00013197,0.02322618,-0.013 73293,0.02142977,0.00272472,-0.00507123,0.00392890,-0.00028857,-0.0016 7447,0.00064960,-0.02404541,0.43796642,0.00230364,-0.00331497,0.002592 98,-0.03095978,-0.01517550,-0.01595042,-0.24255820,0.04611827,-0.25942 565,-0.00164517,0.00060182,-0.00014094,-0.00000843,0.00239607,-0.00009 703,0.00001193,0.00018101,-0.00025085,-0.00018563,-0.00048056,-0.00078 089,-0.00010386,-0.00013563,-0.00015000,0.00016380,-0.00002774,-0.0000 3921,-0.01626038,0.02357837,-0.01155435,-0.00276397,-0.00035055,-0.000 79460,0.00003662,0.00018575,-0.00016446,0.34286796,-0.05611010,0.41243 684,0.00012096,0.00017207,0.00007750,-0.00256201,0.00041783,0.00110070 ,-0.01151288,0.02354847,-0.01766146,-0.00022180,0.00018958,0.00018104, -0.00013664,0.00008124,0.00007981,0.00009640,-0.00011398,-0.00023873,- 0.00026476,-0.00049174,-0.00061878,0.00001598,0.00005264,-0.00019200,0 .00000258,0.00000009,-0.00005224,0.00174155,-0.00057050,-0.00522050,-0 .00019831,0.00002067,0.00011523,0.00021785,-0.00002676,-0.00011947,-0. 04910754,0.04407784,-0.01390051,0.05593345,-0.00021478,-0.00041755,-0. 00009727,0.00014230,0.00028250,-0.00025211,0.01229456,-0.00766294,0.01 139369,-0.00010995,-0.00000604,-0.00007720,0.00004351,-0.00006032,0.00 000554,0.00005183,0.00019255,0.00004710,-0.00038485,0.00022726,-0.0002 9778,0.00001322,-0.00006714,0.00004978,0.00006648,-0.00003270,0.000044 66,0.00014143,0.00005118,0.00094911,0.00012724,0.00014516,0.00010910,- 0.00037321,0.00011331,-0.00020017,0.04592071,-0.19150067,0.05916801,-0 .05735549,0.22234096,0.00012481,0.00030224,-0.00000841,0.00107866,-0.0 0006451,-0.00283752,-0.01606245,0.02117799,-0.00962819,0.00013212,0.00 038788,-0.00042612,0.00006887,-0.00004653,-0.00013224,-0.00017489,-0.0 0007673,0.00023321,-0.00059194,-0.00044360,-0.00002217,-0.00020803,0.0 0004536,0.00011530,-0.00004864,0.00000360,0.00003727,-0.00533963,0.000 47831,0.00375496,0.00030541,-0.00047186,0.00000222,-0.00007996,0.00012 170,0.00019374,-0.01448025,0.05770666,-0.05957516,0.03612124,-0.074690 89,0.06208551,-0.00018403,-0.00002324,-0.00004341,0.00199011,0.0000256 6,-0.00532651,-0.02161088,-0.01746097,-0.02150689,0.00019678,-0.000101 85,0.00003611,0.00012488,-0.00008413,-0.00015100,-0.00038709,-0.000068 75,0.00038765,0.00002852,-0.00001031,0.00007123,-0.00002525,0.00006380 ,0.00003882,-0.00004709,0.00001942,-0.00003590,-0.00249002,0.00031004, 0.00088303,-0.00041634,0.00037361,-0.00051556,0.00063015,0.00037954,0. 00002988,-0.09067478,-0.07518751,-0.03626476,0.00626943,-0.00020720,-0 .00172165,0.10665258,0.00013568,0.00055111,-0.00000529,0.00022213,0.00 008516,0.00093398,-0.00669612,0.00361313,-0.00472323,0.00020440,-0.000 10655,0.00007500,-0.00025157,-0.00005676,-0.00010388,-0.00004384,-0.00 016529,-0.00008540,0.00004454,-0.00006890,0.00001598,-0.00004128,0.000 09743,-0.00003894,0.00000003,0.00000872,0.00000704,0.00029247,-0.00009 890,0.00006663,0.00081768,-0.00083057,0.00039455,-0.00004358,0.0002786 8,-0.00009355,-0.07635454,-0.14158990,-0.05659532,-0.00995095,-0.02347 723,-0.00476945,0.09149391,0.16125664,-0.00005184,-0.00039348,-0.00012 284,-0.00529199,0.00090491,0.00386036,-0.02180072,-0.01463431,-0.01025 282,-0.00001988,-0.00020263,0.00009461,-0.00007396,0.00009943,0.000221 81,0.00025114,-0.00004612,-0.00055035,0.00005881,0.00011362,-0.0000305 9,0.00006417,0.00003764,-0.00003671,-0.00004418,0.00001576,-0.00002149 ,0.00087855,0.00018327,-0.00251907,-0.00078235,0.00074461,-0.00084097, 0.00028279,0.00038152,0.00035724,-0.03737010,-0.05582401,-0.06694955,- 0.00062541,0.00338256,0.00740798,0.06372072,0.06569056,0.07060816,-0.0 0008636,0.00005950,0.00004605,-0.00009348,-0.00035113,0.00035463,0.000 84015,-0.00138124,-0.00394717,-0.00106650,-0.00076883,0.00156928,-0.00 005792,-0.00009343,0.00001293,0.00002597,0.00003187,-0.00003114,0.0000 3198,-0.00006519,-0.00014386,-0.00058902,-0.00036103,-0.00047104,0.000 11632,-0.00001580,-0.00012435,0.00536244,-0.01760108,0.00285335,-0.049 03746,0.04863465,-0.01410361,-0.00737432,0.01672335,-0.01226705,0.0000 9401,0.00039498,0.00013236,-0.00019242,0.00014337,0.00017778,0.0000410 5,-0.00025805,-0.00008843,0.05193039,0.00020550,-0.00035161,0.00012842 ,0.00000734,-0.00029265,-0.00009720,-0.00168489,-0.00184005,0.00100434 ,-0.00105151,-0.00113006,-0.00111332,0.00056542,0.00031516,0.00032029, -0.00003358,-0.00007179,-0.00001042,-0.00003946,-0.00015414,0.00003869 ,-0.00056509,0.00025068,-0.00023424,-0.00022125,0.00009226,-0.00006809 ,-0.00313048,-0.04001863,0.00752301,0.04536262,-0.19142557,0.05574328, 0.00583633,-0.00288393,0.00543822,-0.00064033,0.00020985,-0.00029134,0 .00014970,-0.00027932,-0.00002720,0.00015925,0.00027358,0.00014777,-0. 04500653,0.23741759,0.00008905,-0.00000135,-0.00013594,0.00025370,-0.0 0000402,-0.00053534,-0.00399166,0.00145108,0.00618233,0.00161492,-0.00 102413,-0.00278338,-0.00017301,0.00003116,-0.00016313,-0.00003492,0.00 002847,0.00006296,-0.00012852,0.00002949,0.00020117,-0.00043428,-0.000 20175,0.00025201,-0.00014532,-0.00001958,0.00031432,-0.00002426,-0.000 50499,0.00673358,-0.01336583,0.05741291,-0.06064354,-0.01002781,0.0116 0568,0.00112064,0.00057106,-0.00039250,-0.00023957,0.00030712,0.000075 45,-0.00039741,-0.00025186,-0.00006409,0.00019269,0.02603968,-0.068437 85,0.04971645,-0.00002644,0.00012740,-0.00006810,0.00021296,0.00020447 ,-0.00014786,-0.00175265,0.00044344,-0.00090911,0.00018923,-0.00024213 ,-0.00003051,0.00010890,-0.00010461,-0.00003273,-0.00013257,-0.0000903 2,0.00003884,-0.00021585,-0.00008703,0.00025847,-0.00008454,0.00013588 ,0.00005401,-0.00014020,0.00001099,0.00001093,-0.00042722,-0.00015947, 0.00020400,-0.00034955,-0.00009649,-0.00014552,0.00040637,0.00030648,0 .00028002,-0.00048879,-0.00020350,-0.00036131,0.00031242,-0.00058735,0 .00049108,0.00057787,0.00066395,0.00070403,0.00000589,0.00020629,0.000 05670,0.04956301,-0.00011598,0.00061760,-0.00021171,0.00127354,-0.0005 4962,-0.00030030,-0.00062217,0.00163837,-0.00024615,0.00048027,-0.0003 8931,0.00031915,-0.00067999,-0.00051895,-0.00042063,-0.00018379,0.0000 4603,0.00006790,-0.00079747,0.00051015,0.00030729,-0.00001678,0.000200 73,-0.00015241,0.00018884,-0.00002036,0.00017322,0.00014248,-0.0014504 2,0.00002049,-0.00165589,0.00016532,0.00066381,0.00212063,-0.00086972, -0.00055905,0.00175949,-0.00288350,-0.00110638,-0.00055270,0.00092903, 0.00071275,0.00027951,0.00053540,-0.00062293,0.00023594,0.00025483,-0. 00061373,0.14860102,0.80821146,-0.00012048,-0.00056313,-0.00009972,-0. 00041926,-0.00032913,-0.00067525,0.00326239,0.00028401,0.00181429,-0.0 0009434,0.00009538,-0.00023561,-0.00003135,-0.00005063,-0.00023126,0.0 0008057,0.00035519,0.00019665,-0.00005153,0.00017245,0.00016405,-0.000 02825,-0.00016967,0.00016174,0.00011427,-0.00005545,0.00022670,0.00086 729,0.00008309,0.00029893,-0.00104520,0.00054652,-0.00036952,0.0004577 7,-0.00063134,-0.00015199,-0.00731592,-0.00008282,0.00343445,0.0010181 6,0.00032562,-0.00122043,0.00137435,-0.00018613,-0.00203736,0.00011719 ,-0.00037431,0.00025013,0.08550645,0.23102495,0.17806806,-0.00009655,0 .00024657,-0.00007668,0.00021823,-0.00012525,0.00012261,-0.00070539,0. 00046233,-0.00007667,0.00019815,0.00002065,0.00016638,-0.00028748,-0.0 0021123,-0.00012005,0.00002096,0.00003021,-0.00000697,-0.00008088,0.00 009289,-0.00004139,0.00004702,-0.00003622,-0.00006911,0.00013333,-0.00 002051,0.00005371,-0.00043958,-0.00071314,0.00002787,-0.00099953,0.000 83563,0.00089589,0.00055430,-0.00051062,-0.00048386,0.00104386,-0.0009 8441,0.00021612,-0.00023921,0.00027041,0.00009247,-0.00032617,-0.00006 273,-0.00013952,0.00009751,-0.00011309,-0.00036431,-0.00562420,-0.0358 6790,-0.00158782,0.00758128,0.00005004,-0.00056832,0.00014964,-0.00083 880,0.00010491,0.00008547,0.00087309,-0.00087954,0.00084037,-0.0004779 9,0.00027925,-0.00022218,0.00036813,0.00035703,0.00023565,0.00014267,0 .00006739,-0.00002846,0.00031137,-0.00017151,-0.00019316,0.00002039,-0 .00017524,0.00006924,-0.00005510,-0.00000262,-0.00008885,0.00042061,0. 00102630,0.00018784,0.00133075,0.00016768,-0.00055655,-0.00171333,0.00 003734,0.00026790,-0.00360401,0.00087149,0.00240853,0.00036303,-0.0003 3699,-0.00045074,0.00017182,-0.00025845,-0.00030850,-0.00019803,-0.000 37305,0.00044520,-0.04591956,-0.50680142,-0.01905673,0.04675856,0.5291 7178,0.00008796,0.00011596,0.00006837,0.00011177,0.00004888,0.00014681 ,-0.00018063,-0.00027553,-0.00019252,-0.00006815,-0.00003265,0.0001276 4,0.00004320,0.00006288,0.00008799,-0.00002946,-0.00010066,-0.00005951 ,0.00001576,-0.00002822,-0.00002376,0.00002813,0.00008775,-0.00009280, -0.00003618,0.00002707,-0.00008600,-0.00008009,0.00012553,-0.00012210, 0.00105723,-0.00045389,0.00036039,-0.00105874,0.00045474,-0.00008008,0 .00157104,0.00097233,-0.00075486,-0.00012532,-0.00001320,0.00008251,-0 .00046984,-0.00044903,0.00025751,-0.00002069,0.00016897,-0.00013151,0. 00018679,0.01454645,-0.00264129,0.00292409,0.00646006,0.00919454,0.000 03133,0.00000434,0.00007742,-0.00046388,0.00008986,0.00045140,-0.00042 782,-0.00027462,-0.00011404,-0.00008631,0.00013981,0.00001218,0.000050 63,0.00012003,0.00012713,0.00010545,-0.00003924,-0.00007738,0.00028534 ,-0.00009913,-0.00028662,0.00005440,-0.00006331,-0.00001275,0.00002167 ,0.00000997,-0.00007329,-0.00023792,0.00030756,-0.00015903,0.00043370, -0.00012739,0.00001711,-0.00027871,0.00014026,0.00005894,0.00197959,0. 00042646,-0.00072108,-0.00027463,0.00001754,0.00011478,-0.00034953,-0. 00017207,0.00032833,-0.00004794,-0.00000635,0.00000938,-0.04213536,-0. 11458809,-0.08210296,-0.00109502,0.00199648,-0.00395711,0.04243512,0.0 0010082,-0.00005554,0.00010499,-0.00032565,0.00038884,0.00007442,-0.00 010864,-0.00047977,-0.00051849,-0.00007078,0.00009523,-0.00011342,0.00 026007,0.00019353,0.00013001,0.00002167,-0.00014002,-0.00004005,0.0003 2165,-0.00038044,-0.00009712,-0.00002227,-0.00002873,0.00006634,-0.000 12229,0.00001459,-0.00007189,-0.00010784,0.00035154,-0.00006642,0.0007 4451,-0.00018563,-0.00034709,-0.00052377,0.00018051,0.00023540,0.00126 245,0.00062805,-0.00104964,-0.00001141,-0.00044078,0.00010496,-0.00013 249,-0.00004784,0.00033042,-0.00012342,0.00000724,0.00018440,-0.103208 98,-0.29962443,-0.21138712,-0.01007208,-0.02251541,-0.02171729,0.11211 731,0.32203726,0.00012353,0.00014741,0.00016133,0.00033086,0.00010293, 0.00013794,-0.00044179,-0.00041088,-0.00060127,-0.00002005,-0.00006115 ,0.00005166,0.00007110,0.00014344,0.00015534,-0.00004814,-0.00020204,- 0.00012577,-0.00012985,-0.00004477,-0.00003884,-0.00001029,0.00007353, -0.00005601,-0.00008692,0.00002302,-0.00013822,-0.00021471,0.00013888, -0.00008145,0.00058819,-0.00033486,-0.00008935,-0.00028235,0.00019712, 0.00016559,0.00204762,-0.00025335,-0.00159696,-0.00024656,0.00007796,0 .00033561,-0.00025426,-0.00006935,0.00036133,-0.00010617,0.00014115,0. 00000433,-0.08609730,-0.24360254,-0.17695503,-0.00153272,0.00975341,-0 .00614095,0.08630866,0.23417926,0.18445284||0.00003726,-0.00002575,-0. 00000809,0.00000942,-0.00000966,0.00009899,0.00003079,-0.00001979,0.00 004770,0.00012838,-0.00001897,-0.00014044,0.00014131,0.00002825,-0.000 14193,0.00000132,-0.00000583,0.00000172,0.00000258,-0.00002407,0.00002 311,0.00000476,0.00002061,-0.00002916,-0.00000381,0.00000916,-0.000034 78,0.00006232,-0.00006696,0.00004207,0.00002944,0.00004191,0.00016886, 0.00003084,0.00000649,0.00004362,0.00005274,-0.00004562,0.00002255,0.0 0000249,-0.00000557,0.00000255,0.00001032,-0.00000184,0.00000125,0.000 00132,0.00000368,0.00001076,-0.00025208,0.00009399,-0.00001963,-0.0001 9601,0.00008597,-0.00015569,-0.00009340,-0.00006598,0.00006656|||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 17:12:13 2016.