Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10992. 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\Cheletropic reactants freq.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 S -1.86573 -0.00423 -0.12016 O -2.58228 1.16414 -0.56473 O -2.60372 -1.16505 -0.55696 C 3.04556 0.68569 -0.43776 C 1.9224 1.40268 -0.04448 C 0.77365 0.71687 0.3963 C 1.89528 -1.41337 -0.02999 C 3.03243 -0.72233 -0.43007 H 3.9449 1.21065 -0.75632 H 1.92614 2.49096 -0.05677 H 1.8784 -2.5016 -0.03171 H 3.92167 -1.26766 -0.74223 C 0.76031 -0.70061 0.40166 C -0.51038 -1.30338 0.75785 H -0.78725 -1.26609 1.8101 C -0.48139 1.34499 0.75026 H -0.68715 2.32912 0.33094 H -0.77154 1.31758 1.79628 H -0.71263 -2.30125 0.36317 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 16 0 -1.865732 -0.004225 -0.120160 2 8 0 -2.582279 1.164138 -0.564728 3 8 0 -2.603720 -1.165053 -0.556960 4 6 0 3.045560 0.685688 -0.437764 5 6 0 1.922395 1.402681 -0.044475 6 6 0 0.773647 0.716865 0.396298 7 6 0 1.895281 -1.413371 -0.029986 8 6 0 3.032431 -0.722327 -0.430068 9 1 0 3.944901 1.210648 -0.756320 10 1 0 1.926139 2.490960 -0.056769 11 1 0 1.878400 -2.501604 -0.031707 12 1 0 3.921674 -1.267661 -0.742233 13 6 0 0.760313 -0.700610 0.401656 14 6 0 -0.510380 -1.303379 0.757851 15 1 0 -0.787247 -1.266089 1.810098 16 6 0 -0.481390 1.344987 0.750257 17 1 0 -0.687147 2.329117 0.330943 18 1 0 -0.771543 1.317583 1.796280 19 1 0 -0.712625 -2.301247 0.363166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440886 0.000000 3 O 1.443240 2.329303 0.000000 4 C 4.969672 5.649567 5.945907 0.000000 5 C 4.041660 4.540887 5.228921 1.389336 0.000000 6 C 2.784425 3.519356 3.982075 2.420376 1.408633 7 C 4.017343 5.194039 4.536560 2.428060 2.816220 8 C 4.960213 5.924682 5.654936 1.408097 2.428275 9 H 5.970266 6.530157 6.969084 1.088979 2.152703 10 H 4.539631 4.726977 5.842623 2.158070 1.088355 11 H 4.501472 5.798227 4.706555 3.418476 3.904554 12 H 5.956284 6.945974 6.528830 2.162371 3.408036 13 C 2.766470 3.947671 3.528650 2.801571 2.444034 14 C 2.072603 3.482904 2.475870 4.246244 3.726242 15 H 2.545845 3.842908 2.985422 4.853115 4.231304 16 C 2.120000 2.485081 3.537429 3.779609 2.532412 17 H 2.652742 2.398109 4.082995 4.150286 2.794447 18 H 2.572386 2.979374 3.880476 4.467720 3.263882 19 H 2.615257 4.045428 2.390357 4.866952 4.563834 6 7 8 9 10 6 C 0.000000 7 C 2.444931 0.000000 8 C 2.802902 1.389503 0.000000 9 H 3.410162 3.407929 2.162275 0.000000 10 H 2.163544 3.904545 3.418837 2.490777 0.000000 11 H 3.429608 1.088365 2.157847 4.310024 4.992855 12 H 3.891615 2.152858 1.088848 2.478458 4.310366 13 C 1.417548 1.408011 2.419660 3.890426 3.428618 14 C 2.420915 2.533770 3.781571 5.335033 4.582274 15 H 2.892633 3.256310 4.461386 5.925703 4.996306 16 C 1.447391 3.723692 4.244278 4.677593 2.785811 17 H 2.176591 4.561296 4.870904 4.887636 2.646843 18 H 2.169890 4.231466 4.856756 5.363958 3.476793 19 H 3.364387 2.782816 4.140972 5.939630 5.486772 11 12 13 14 15 11 H 0.000000 12 H 2.490468 0.000000 13 C 2.163678 3.409433 0.000000 14 C 2.786649 4.679170 1.450816 0.000000 15 H 3.467624 5.356149 2.167583 1.088701 0.000000 16 C 4.579993 5.332957 2.418226 2.648536 2.834525 17 H 5.481734 5.943883 3.358480 3.661765 3.888885 18 H 4.994990 5.929066 2.892173 2.831251 2.583757 19 H 2.628589 4.875134 2.175561 1.091980 1.780655 16 17 18 19 16 C 0.000000 17 H 1.089345 0.000000 18 H 1.085865 1.782565 0.000000 19 H 3.674008 4.630546 3.892713 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 16 0 -1.865732 -0.004225 -0.120160 2 8 0 -2.582279 1.164138 -0.564728 3 8 0 -2.603720 -1.165053 -0.556960 4 6 0 3.045560 0.685688 -0.437764 5 6 0 1.922395 1.402681 -0.044475 6 6 0 0.773647 0.716865 0.396298 7 6 0 1.895281 -1.413371 -0.029986 8 6 0 3.032431 -0.722327 -0.430068 9 1 0 3.944901 1.210648 -0.756320 10 1 0 1.926139 2.490960 -0.056769 11 1 0 1.878400 -2.501604 -0.031707 12 1 0 3.921674 -1.267661 -0.742233 13 6 0 0.760313 -0.700610 0.401656 14 6 0 -0.510380 -1.303379 0.757851 15 1 0 -0.787247 -1.266089 1.810098 16 6 0 -0.481390 1.344987 0.750257 17 1 0 -0.687147 2.329117 0.330943 18 1 0 -0.771543 1.317583 1.796280 19 1 0 -0.712625 -2.301247 0.363166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2247896 0.6864635 0.5725067 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 337.4572828037 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) = 0.292065333576E-01 A.U. after 23 cycles NFock= 22 Conv=0.72D-08 -V/T= 1.0009 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=2.88D-01 Max=4.45D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=5.26D-02 Max=4.99D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.10D-02 Max=1.82D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=2.98D-03 Max=3.05D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=6.86D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.05D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=5.56D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.01D-06 Max=3.40D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.04D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.34D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.04D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=1.19D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.41D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 98.86 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 -- -1.18668 -1.11059 -1.07258 -1.02419 -0.97569 Alpha occ. eigenvalues -- -0.88097 -0.87235 -0.77784 -0.73688 -0.73172 Alpha occ. eigenvalues -- -0.63484 -0.60170 -0.58250 -0.58009 -0.55711 Alpha occ. eigenvalues -- -0.54830 -0.53100 -0.52312 -0.51721 -0.50937 Alpha occ. eigenvalues -- -0.47746 -0.46273 -0.44530 -0.44152 -0.43438 Alpha occ. eigenvalues -- -0.41803 -0.37507 -0.34273 -0.33366 Alpha virt. eigenvalues -- -0.05195 -0.01037 0.00351 0.00855 0.08564 Alpha virt. eigenvalues -- 0.10287 0.10879 0.14080 0.14322 0.17001 Alpha virt. eigenvalues -- 0.17239 0.17365 0.17563 0.18315 0.19727 Alpha virt. eigenvalues -- 0.19992 0.20460 0.21053 0.21906 0.22178 Alpha virt. eigenvalues -- 0.22302 0.22530 0.23269 0.26213 0.26792 Alpha virt. eigenvalues -- 0.27505 0.28646 0.30088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.976336 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.770039 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.776236 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140025 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.170669 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.978329 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.163621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.146823 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852740 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845405 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846524 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852235 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.994218 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.602670 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.827812 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.605593 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830412 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.809199 Mulliken charges: 1 1 S 2.023664 2 O -0.770039 3 O -0.776236 4 C -0.140025 5 C -0.170669 6 C 0.021671 7 C -0.163621 8 C -0.146823 9 H 0.147260 10 H 0.154595 11 H 0.153476 12 H 0.147765 13 C 0.005782 14 C -0.602670 15 H 0.172188 16 C -0.605593 17 H 0.188886 18 H 0.169588 19 H 0.190801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.023664 2 O -0.770039 3 O -0.776236 4 C 0.007235 5 C -0.016074 6 C 0.021671 7 C -0.010145 8 C 0.000942 13 C 0.005782 14 C -0.239681 16 C -0.247119 APT charges: 1 1 S 2.639398 2 O -1.100876 3 O -1.123120 4 C -0.195843 5 C -0.147980 6 C -0.019830 7 C -0.126398 8 C -0.221608 9 H 0.188543 10 H 0.183964 11 H 0.181279 12 H 0.189940 13 C -0.049306 14 C -0.550399 15 H 0.138131 16 C -0.556380 17 H 0.215697 18 H 0.133482 19 H 0.221256 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.639398 2 O -1.100876 3 O -1.123120 4 C -0.007299 5 C 0.035984 6 C -0.019830 7 C 0.054881 8 C -0.031667 13 C -0.049306 14 C -0.191013 16 C -0.207201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6942 Y= -0.0869 Z= 2.2132 Tot= 3.4878 N-N= 3.374572828037D+02 E-N=-6.031849908516D+02 KE=-3.429996595777D+01 Exact polarizability: 138.769 1.333 118.178 -4.285 0.330 39.647 Approx polarizability: 102.232 0.719 113.218 -7.746 0.158 31.660 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 --- -171.2756 -163.3088 -0.0412 -0.0233 0.0424 32.4104 Low frequencies --- 34.8054 61.5040 120.4632 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 60.4099697 23.7716303 70.8790477 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 -- -170.8284 -163.1615 119.5188 Red. masses -- 10.2283 6.2823 7.6225 Frc consts -- 0.1759 0.0985 0.0642 IR Inten -- 0.0862 31.6844 14.7274 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 0.00 0.15 0.03 0.14 0.16 0.02 0.09 2 8 -0.31 -0.01 0.42 -0.02 -0.07 0.05 0.22 -0.02 -0.17 3 8 0.31 -0.02 -0.41 0.01 0.10 0.08 0.25 0.05 -0.16 4 6 0.02 -0.07 -0.03 0.04 -0.02 0.09 -0.19 0.00 -0.17 5 6 0.04 -0.03 -0.07 -0.03 0.00 0.05 -0.15 0.00 0.00 6 6 0.02 0.01 -0.06 -0.02 -0.02 -0.17 -0.07 -0.02 0.09 7 6 -0.04 -0.03 0.08 0.00 -0.01 0.04 -0.11 -0.02 0.04 8 6 -0.02 -0.07 0.03 0.05 0.03 0.08 -0.17 0.02 -0.15 9 1 0.04 -0.11 -0.04 0.03 0.02 0.14 -0.26 0.02 -0.32 10 1 0.06 -0.03 -0.12 0.00 0.00 0.07 -0.15 0.00 0.01 11 1 -0.06 -0.03 0.13 0.04 -0.01 0.06 -0.07 -0.02 0.07 12 1 -0.04 -0.11 0.05 0.05 0.00 0.13 -0.21 0.02 -0.28 13 6 -0.02 0.01 0.06 0.00 -0.01 -0.16 -0.05 -0.02 0.10 14 6 -0.03 0.08 0.17 -0.18 0.12 -0.22 -0.10 0.05 0.16 15 1 0.03 0.18 0.18 0.19 -0.27 -0.09 0.03 -0.01 0.19 16 6 0.02 0.07 -0.18 -0.23 -0.18 -0.25 -0.14 -0.11 0.14 17 1 0.06 0.04 -0.27 -0.22 -0.19 -0.33 -0.14 -0.07 0.20 18 1 -0.03 0.18 -0.19 0.19 0.24 -0.10 0.03 -0.03 0.20 19 1 -0.06 0.05 0.26 -0.18 0.13 -0.31 -0.12 0.03 0.19 4 5 6 A A A Frequencies -- 141.8083 222.5542 245.9117 Red. masses -- 3.6469 8.9523 3.3758 Frc consts -- 0.0432 0.2613 0.1203 IR Inten -- 0.3938 21.5699 15.7497 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 -0.01 -0.03 0.23 -0.05 -0.04 0.02 0.06 2 8 0.03 0.09 0.08 -0.26 0.09 -0.15 0.04 0.02 -0.05 3 8 -0.05 0.08 -0.06 0.16 0.07 0.17 0.08 -0.01 -0.02 4 6 -0.06 0.03 -0.13 -0.04 0.06 0.04 0.04 0.01 0.15 5 6 -0.11 -0.02 -0.20 -0.09 -0.07 0.10 -0.07 0.00 -0.16 6 6 -0.03 -0.06 -0.03 -0.04 -0.19 0.03 -0.06 -0.02 -0.15 7 6 0.13 -0.01 0.19 0.15 -0.07 -0.05 -0.05 -0.01 -0.18 8 6 0.08 0.03 0.14 0.05 0.05 -0.10 0.05 0.00 0.13 9 1 -0.13 0.06 -0.26 -0.08 0.15 0.09 0.12 0.01 0.37 10 1 -0.21 -0.02 -0.36 -0.18 -0.07 0.18 -0.13 -0.01 -0.30 11 1 0.23 -0.02 0.35 0.24 -0.07 -0.09 -0.09 -0.01 -0.32 12 1 0.16 0.06 0.29 0.07 0.15 -0.23 0.13 0.02 0.35 13 6 0.04 -0.06 0.03 0.09 -0.19 0.09 -0.05 -0.02 -0.15 14 6 0.02 -0.10 -0.10 0.18 -0.21 0.18 0.03 -0.01 0.12 15 1 -0.06 -0.20 -0.12 0.01 -0.01 0.10 0.16 0.18 0.14 16 6 0.00 -0.08 0.09 -0.12 -0.17 -0.18 0.01 -0.02 0.09 17 1 -0.03 -0.03 0.22 0.07 -0.12 -0.21 -0.05 0.03 0.24 18 1 0.05 -0.21 0.11 -0.15 -0.04 -0.17 0.14 -0.18 0.12 19 1 0.05 -0.05 -0.23 0.02 -0.14 0.16 -0.06 -0.04 0.27 7 8 9 A A A Frequencies -- 316.2286 366.7943 380.8607 Red. masses -- 4.6180 6.3237 2.6292 Frc consts -- 0.2721 0.5013 0.2247 IR Inten -- 4.0390 77.3180 21.1513 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.09 0.00 -0.20 0.00 0.19 -0.06 0.00 0.11 2 8 0.22 0.09 0.11 -0.04 -0.03 -0.19 0.07 0.02 -0.04 3 8 -0.21 0.08 -0.10 -0.05 0.04 -0.20 0.08 -0.02 -0.04 4 6 0.00 0.10 0.05 0.10 0.00 -0.09 -0.01 0.00 0.02 5 6 -0.06 0.01 0.03 0.14 -0.02 0.12 -0.03 -0.02 -0.03 6 6 -0.01 -0.10 -0.04 0.05 0.00 -0.10 -0.02 -0.01 0.05 7 6 0.05 0.01 -0.03 0.15 0.03 0.12 -0.03 0.02 -0.03 8 6 0.00 0.10 -0.04 0.10 0.01 -0.09 -0.01 0.00 0.02 9 1 0.00 0.15 0.13 0.06 0.02 -0.17 -0.01 0.00 0.04 10 1 -0.16 0.01 0.07 0.25 -0.02 0.38 -0.07 -0.02 -0.12 11 1 0.15 0.01 -0.08 0.26 0.02 0.38 -0.06 0.02 -0.12 12 1 0.01 0.15 -0.12 0.06 -0.01 -0.17 -0.01 0.00 0.03 13 6 0.00 -0.10 0.04 0.04 0.00 -0.10 -0.02 0.00 0.05 14 6 -0.01 -0.04 0.20 -0.01 0.08 0.05 0.04 -0.17 -0.08 15 1 0.06 0.22 0.21 0.24 0.11 0.12 -0.04 -0.48 -0.11 16 6 0.01 -0.03 -0.20 0.00 -0.08 0.04 0.04 0.16 -0.08 17 1 0.06 -0.10 -0.43 -0.07 -0.09 0.07 0.10 0.05 -0.41 18 1 -0.07 0.23 -0.22 0.24 -0.08 0.11 -0.04 0.47 -0.11 19 1 -0.06 -0.10 0.42 -0.07 0.08 0.11 0.10 -0.05 -0.42 10 11 12 A A A Frequencies -- 441.2011 443.5097 490.7553 Red. masses -- 3.5679 3.1511 3.3675 Frc consts -- 0.4092 0.3652 0.4778 IR Inten -- 14.7623 9.6057 1.0946 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.03 0.01 0.00 0.02 0.01 0.01 0.00 2 8 0.06 0.06 0.05 -0.08 -0.08 -0.06 -0.05 -0.05 -0.03 3 8 0.11 -0.10 0.08 -0.05 0.04 -0.03 0.03 -0.03 0.02 4 6 -0.11 0.04 -0.11 -0.01 0.03 -0.11 0.07 0.09 0.12 5 6 -0.02 0.00 0.16 -0.02 -0.04 0.00 -0.05 -0.01 -0.08 6 6 -0.06 -0.07 -0.07 0.09 -0.08 0.22 0.04 -0.13 -0.06 7 6 0.03 -0.05 0.04 0.01 -0.01 -0.15 0.04 -0.02 0.08 8 6 -0.01 0.03 0.08 0.10 0.04 0.13 -0.07 0.09 -0.12 9 1 -0.18 0.06 -0.29 -0.13 0.08 -0.37 0.15 0.11 0.39 10 1 0.04 0.00 0.52 -0.14 -0.04 -0.15 -0.21 -0.01 -0.16 11 1 0.17 -0.05 0.28 -0.03 -0.01 -0.45 0.20 -0.02 0.14 12 1 0.10 0.08 0.28 0.20 0.06 0.37 -0.15 0.11 -0.39 13 6 -0.10 -0.08 -0.24 0.02 -0.08 0.01 -0.03 -0.12 0.07 14 6 -0.05 -0.01 -0.02 -0.10 0.12 -0.01 -0.19 0.07 -0.06 15 1 0.07 0.20 0.01 0.00 0.19 0.03 -0.23 0.01 -0.06 16 6 0.10 0.13 0.00 0.06 0.01 0.01 0.19 0.07 0.06 17 1 0.18 0.12 -0.06 0.21 -0.04 -0.18 0.26 0.08 0.09 18 1 0.03 0.16 -0.03 -0.06 0.24 -0.02 0.25 0.04 0.07 19 1 -0.19 -0.05 0.15 -0.20 0.09 0.10 -0.26 0.08 -0.09 13 14 15 A A A Frequencies -- 525.4043 529.7538 574.9801 Red. masses -- 4.4668 7.9970 6.6775 Frc consts -- 0.7265 1.3223 1.3007 IR Inten -- 3.3531 176.9454 3.2914 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 0.00 -0.19 0.00 -0.02 -0.05 0.00 0.04 2 8 0.01 0.03 -0.01 0.20 0.25 0.09 0.00 0.01 -0.03 3 8 0.04 -0.02 0.03 0.20 -0.26 0.09 -0.01 0.00 -0.03 4 6 0.12 0.11 -0.12 0.06 -0.01 0.01 -0.24 0.03 0.09 5 6 0.17 0.09 0.00 -0.01 -0.05 -0.05 -0.03 0.34 0.00 6 6 0.16 -0.01 -0.07 0.04 -0.01 0.13 0.18 0.00 -0.01 7 6 -0.16 0.09 -0.01 0.05 0.02 -0.03 -0.03 -0.34 0.01 8 6 -0.12 0.11 0.12 0.09 -0.01 -0.04 -0.23 -0.03 0.09 9 1 0.13 -0.03 -0.30 0.02 0.04 -0.01 -0.12 -0.19 0.03 10 1 0.12 0.09 0.11 -0.09 -0.05 -0.30 -0.07 0.31 -0.07 11 1 -0.12 0.09 -0.14 -0.02 0.02 -0.23 -0.07 -0.31 -0.05 12 1 -0.13 -0.02 0.29 0.04 -0.01 -0.15 -0.12 0.19 0.01 13 6 -0.15 -0.01 0.08 0.08 0.00 0.11 0.19 -0.01 -0.01 14 6 -0.10 -0.16 0.07 -0.14 0.26 -0.13 0.15 0.11 -0.08 15 1 -0.21 -0.35 0.03 -0.18 0.25 -0.13 0.17 0.12 -0.07 16 6 0.09 -0.19 -0.08 -0.14 -0.19 -0.09 0.14 -0.11 -0.07 17 1 0.01 -0.14 0.09 -0.10 -0.20 -0.12 0.16 -0.10 -0.08 18 1 0.17 -0.39 -0.05 -0.21 -0.11 -0.10 0.15 -0.11 -0.07 19 1 -0.03 -0.10 -0.12 -0.13 0.24 -0.10 0.16 0.10 -0.07 16 17 18 A A A Frequencies -- 676.5727 791.7258 799.7931 Red. masses -- 3.0271 1.2859 1.1954 Frc consts -- 0.8164 0.4749 0.4505 IR Inten -- 0.4666 4.0705 59.5241 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 8 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 3 8 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.01 0.05 -0.03 -0.01 0.03 0.02 0.00 0.05 5 6 0.02 0.02 -0.08 -0.01 0.01 0.01 0.02 0.00 0.05 6 6 0.11 0.02 0.24 0.01 0.00 0.04 -0.01 0.00 -0.03 7 6 -0.02 0.02 0.08 0.02 0.02 0.00 0.01 0.00 0.05 8 6 -0.06 0.01 -0.05 0.03 -0.02 -0.02 0.01 0.00 0.06 9 1 0.12 -0.04 0.13 -0.07 0.01 -0.04 -0.18 0.00 -0.53 10 1 -0.09 0.01 -0.43 -0.05 0.01 -0.13 -0.12 -0.01 -0.34 11 1 0.09 0.02 0.43 0.02 0.01 0.06 -0.13 0.00 -0.36 12 1 -0.12 -0.04 -0.12 0.03 0.01 -0.06 -0.20 0.00 -0.53 13 6 -0.11 0.02 -0.24 -0.02 0.00 -0.04 -0.01 0.00 -0.03 14 6 0.02 -0.08 -0.01 -0.02 0.02 0.06 0.00 -0.03 -0.02 15 1 0.22 0.20 0.04 0.19 -0.32 0.11 0.04 0.13 -0.01 16 6 -0.02 -0.07 0.02 0.02 0.03 -0.10 0.00 0.02 -0.01 17 1 0.05 -0.16 -0.26 0.23 0.26 0.37 -0.04 0.04 0.07 18 1 -0.22 0.21 -0.04 -0.37 -0.52 -0.20 0.10 -0.03 0.02 19 1 -0.05 -0.15 0.25 -0.14 0.14 -0.23 0.00 -0.08 0.14 19 20 21 A A A Frequencies -- 827.5816 835.6052 898.1045 Red. masses -- 3.1866 1.5454 1.3171 Frc consts -- 1.2859 0.6357 0.6259 IR Inten -- 24.0699 73.4746 0.1517 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.00 2 8 -0.02 0.03 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 3 8 -0.01 -0.02 0.01 0.02 0.03 0.00 0.00 0.00 0.00 4 6 -0.17 -0.12 0.07 -0.07 -0.02 0.01 -0.02 0.00 -0.05 5 6 -0.04 0.16 0.02 0.00 0.04 -0.01 -0.03 0.01 -0.10 6 6 0.08 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.03 7 6 0.03 0.14 -0.01 0.02 0.07 -0.01 0.03 0.01 0.09 8 6 0.19 -0.10 -0.06 0.05 -0.05 -0.02 0.02 0.00 0.05 9 1 -0.22 -0.03 0.00 -0.03 -0.02 0.11 0.11 -0.01 0.31 10 1 0.05 0.14 -0.10 0.04 0.04 0.07 0.21 0.02 0.54 11 1 -0.06 0.13 0.01 -0.04 0.06 0.02 -0.21 0.01 -0.53 12 1 0.17 -0.04 -0.14 0.08 -0.02 0.04 -0.12 -0.01 -0.32 13 6 -0.05 0.01 -0.01 -0.04 0.01 0.03 -0.01 0.00 -0.03 14 6 -0.10 -0.05 0.09 -0.02 -0.05 -0.10 0.00 -0.01 0.00 15 1 0.03 -0.32 0.12 -0.48 0.50 -0.21 0.17 -0.02 0.05 16 6 0.09 -0.07 0.03 0.04 -0.02 -0.06 0.00 -0.01 0.01 17 1 -0.10 -0.23 -0.27 0.13 0.08 0.12 0.10 -0.01 -0.03 18 1 0.50 0.27 0.15 -0.17 -0.25 -0.12 -0.16 0.01 -0.04 19 1 -0.16 0.05 -0.13 0.18 -0.27 0.38 -0.10 0.01 0.01 22 23 24 A A A Frequencies -- 915.8546 942.8332 980.8619 Red. masses -- 3.2057 1.4161 1.5948 Frc consts -- 1.5843 0.7417 0.9040 IR Inten -- 5.0563 5.7203 2.8008 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.05 0.02 -0.03 -0.03 -0.02 -0.07 -0.04 -0.01 -0.12 5 6 0.11 0.18 -0.03 0.00 -0.02 0.09 0.00 -0.02 0.05 6 6 0.00 0.10 0.01 0.02 0.02 0.01 0.01 0.01 0.03 7 6 0.10 -0.19 -0.03 0.00 0.02 0.09 -0.03 -0.01 -0.09 8 6 0.05 -0.02 -0.03 -0.03 0.02 -0.07 0.05 0.01 0.14 9 1 0.17 -0.15 0.01 0.10 0.03 0.38 0.16 0.03 0.50 10 1 0.25 0.17 -0.14 -0.14 -0.02 -0.37 -0.07 -0.02 -0.15 11 1 0.24 -0.18 -0.15 -0.14 0.02 -0.39 0.16 -0.01 0.34 12 1 0.17 0.14 0.00 0.10 -0.02 0.37 -0.20 0.01 -0.57 13 6 0.00 -0.10 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 14 6 -0.16 -0.12 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 15 1 -0.28 -0.06 0.01 0.31 0.10 0.05 -0.06 0.01 -0.02 16 6 -0.15 0.12 0.05 0.01 0.04 -0.05 0.00 0.03 -0.04 17 1 -0.37 0.09 0.09 -0.17 0.06 0.14 -0.21 0.02 0.08 18 1 -0.28 0.06 0.00 0.31 -0.12 0.05 0.25 -0.11 0.04 19 1 -0.37 -0.09 0.10 -0.17 -0.05 0.13 0.03 -0.01 0.00 25 26 27 A A A Frequencies -- 982.9691 1003.2166 1051.5696 Red. masses -- 1.5439 1.4739 7.1144 Frc consts -- 0.8789 0.8740 4.6352 IR Inten -- 33.4025 3.9059 484.2732 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.01 0.10 2 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.17 0.33 -0.10 3 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.20 -0.36 -0.12 4 6 0.02 -0.03 0.07 -0.01 -0.01 -0.03 0.00 0.01 0.00 5 6 -0.06 -0.01 -0.08 0.03 0.05 0.03 0.00 0.00 -0.01 6 6 0.04 0.04 0.06 -0.03 -0.01 -0.09 0.01 -0.02 0.01 7 6 -0.05 0.01 -0.04 -0.04 0.05 -0.04 0.00 0.00 -0.01 8 6 0.00 0.03 0.00 0.01 -0.01 0.03 0.00 -0.01 0.00 9 1 -0.13 0.03 -0.28 0.06 -0.08 0.06 0.01 0.01 0.00 10 1 0.19 -0.01 0.40 0.01 0.04 -0.17 -0.01 0.00 0.05 11 1 0.12 0.01 0.23 0.01 0.04 0.20 -0.03 0.00 0.04 12 1 -0.03 -0.03 0.02 -0.07 -0.09 -0.06 0.00 -0.01 0.00 13 6 0.03 -0.04 0.06 0.03 -0.02 0.09 0.01 0.03 -0.01 14 6 0.00 -0.05 -0.06 0.00 -0.04 -0.07 -0.02 -0.01 -0.01 15 1 0.37 0.17 0.05 0.51 0.17 0.09 -0.03 -0.11 0.01 16 6 0.00 0.05 -0.06 0.00 -0.04 0.07 -0.04 0.00 -0.02 17 1 -0.33 0.04 0.14 0.38 0.00 -0.09 0.42 0.26 0.32 18 1 0.33 -0.19 0.05 -0.43 0.18 -0.07 0.12 0.18 0.05 19 1 -0.35 -0.04 0.14 -0.42 0.00 0.11 0.34 -0.20 0.25 28 29 30 A A A Frequencies -- 1077.8187 1089.9685 1099.9685 Red. masses -- 1.4040 1.6675 1.9674 Frc consts -- 0.9610 1.1672 1.4025 IR Inten -- 47.7233 126.6062 5.7342 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.03 0.02 0.07 0.01 0.00 0.00 0.00 2 8 -0.05 0.08 -0.03 0.04 -0.07 0.03 0.00 0.00 0.00 3 8 0.01 0.01 0.00 -0.06 -0.09 -0.04 0.00 0.01 0.00 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.15 -0.01 5 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.07 0.04 -0.03 6 6 -0.01 0.00 -0.03 -0.01 0.00 0.01 -0.05 -0.10 0.03 7 6 0.00 0.01 0.01 0.00 0.03 0.01 0.07 -0.04 -0.03 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.15 -0.01 9 1 -0.04 0.04 0.01 0.02 -0.03 -0.01 0.12 -0.05 -0.03 10 1 -0.09 -0.02 -0.03 -0.02 0.00 -0.02 -0.57 0.04 0.23 11 1 -0.02 0.01 -0.03 -0.10 0.02 -0.01 -0.57 -0.03 0.22 12 1 0.00 0.01 0.00 -0.04 -0.05 0.01 0.11 0.04 -0.03 13 6 -0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.04 0.10 0.03 14 6 0.02 0.02 0.00 0.10 -0.03 0.04 -0.02 -0.01 -0.02 15 1 -0.03 0.07 -0.01 -0.41 0.38 -0.13 0.22 0.02 0.05 16 6 0.10 0.02 0.04 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 17 1 -0.58 -0.31 -0.40 -0.03 -0.04 -0.03 -0.14 -0.01 0.03 18 1 -0.41 -0.37 -0.13 0.06 0.00 0.01 0.19 -0.04 0.05 19 1 -0.14 0.09 -0.10 -0.59 0.30 -0.41 -0.13 0.00 0.04 31 32 33 A A A Frequencies -- 1154.5294 1155.4935 1160.7381 Red. masses -- 2.4729 1.5294 1.3232 Frc consts -- 1.9421 1.2031 1.0504 IR Inten -- 168.9672 16.7859 23.4738 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.15 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 2 8 0.08 -0.13 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 3 8 -0.07 -0.12 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.00 4 6 0.00 -0.01 0.00 0.09 0.01 -0.03 -0.02 0.02 0.00 5 6 0.00 0.01 0.00 -0.08 0.05 0.03 0.02 -0.08 0.00 6 6 0.02 -0.02 -0.01 0.04 0.05 -0.02 0.00 0.06 -0.01 7 6 0.00 0.01 0.00 -0.08 -0.06 0.03 -0.01 -0.08 0.00 8 6 0.00 -0.01 0.00 0.09 -0.01 -0.03 0.01 0.02 0.00 9 1 0.03 -0.06 -0.01 -0.23 0.61 0.08 -0.24 0.46 0.08 10 1 -0.11 0.01 0.03 -0.23 0.06 0.08 0.36 -0.08 -0.14 11 1 0.12 0.01 -0.03 -0.27 -0.06 0.10 -0.34 -0.06 0.13 12 1 -0.02 -0.06 0.01 -0.21 -0.54 0.07 0.28 0.53 -0.10 13 6 -0.02 -0.02 0.02 0.04 -0.04 -0.02 0.00 0.07 0.01 14 6 -0.04 0.03 -0.04 0.00 -0.01 0.01 -0.03 -0.03 0.00 15 1 0.29 -0.30 0.07 -0.11 -0.03 -0.03 0.03 -0.03 0.02 16 6 0.02 0.03 0.03 0.00 0.01 0.01 0.03 -0.03 0.00 17 1 -0.32 -0.18 -0.27 0.04 0.02 0.02 0.10 -0.05 -0.09 18 1 -0.22 -0.23 -0.05 -0.11 0.03 -0.03 -0.01 -0.03 -0.01 19 1 0.44 -0.23 0.37 0.02 -0.03 0.03 -0.10 -0.05 0.09 34 35 36 A A A Frequencies -- 1244.9242 1264.8516 1270.6913 Red. masses -- 1.4447 1.2219 1.2097 Frc consts -- 1.3193 1.1517 1.1508 IR Inten -- 29.4864 17.6147 25.3070 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.05 0.07 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 5 6 0.07 0.01 -0.02 0.03 -0.02 -0.01 -0.01 -0.03 0.00 6 6 -0.06 -0.05 0.02 0.04 0.05 -0.02 -0.03 0.08 0.01 7 6 0.07 0.00 -0.02 -0.03 -0.03 0.01 0.02 -0.03 -0.01 8 6 -0.05 -0.07 0.02 0.00 -0.04 0.00 -0.01 -0.01 0.00 9 1 -0.24 0.44 0.09 -0.13 0.22 0.04 0.02 -0.05 -0.01 10 1 0.43 0.00 -0.16 -0.51 -0.02 0.18 -0.29 -0.02 0.10 11 1 0.39 -0.01 -0.14 0.52 -0.03 -0.19 0.32 -0.03 -0.11 12 1 -0.24 -0.43 0.09 0.14 0.22 -0.05 -0.05 -0.08 0.02 13 6 -0.06 0.05 0.02 -0.04 0.05 0.02 0.03 0.09 -0.01 14 6 -0.01 0.00 -0.01 -0.02 -0.03 0.01 0.00 -0.01 -0.01 15 1 0.15 0.09 0.04 0.14 0.25 0.04 -0.20 -0.32 -0.05 16 6 -0.01 0.00 -0.01 0.02 -0.03 -0.01 0.00 -0.01 0.01 17 1 0.01 -0.03 -0.07 -0.08 0.04 0.18 0.34 -0.07 -0.32 18 1 0.13 -0.08 0.04 -0.12 0.22 -0.04 0.19 -0.29 0.05 19 1 0.03 0.03 -0.09 0.10 0.04 -0.21 -0.38 -0.07 0.35 37 38 39 A A A Frequencies -- 1292.2682 1334.1455 1384.8064 Red. masses -- 1.1842 2.8316 3.7689 Frc consts -- 1.1652 2.9696 4.2583 IR Inten -- 95.9193 6.5533 4.9183 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 0.01 -0.02 0.06 0.01 -0.13 -0.14 0.04 5 6 0.03 -0.03 -0.01 -0.09 -0.08 0.04 0.15 -0.08 -0.06 6 6 0.02 -0.02 -0.01 -0.08 0.13 0.01 0.17 -0.05 -0.05 7 6 0.03 0.03 -0.01 0.10 -0.08 -0.04 0.15 0.08 -0.06 8 6 -0.04 0.00 0.01 0.02 0.07 0.00 -0.13 0.13 0.04 9 1 -0.08 0.09 0.03 0.23 -0.45 -0.08 -0.29 0.22 0.11 10 1 -0.01 -0.03 0.00 0.10 -0.07 -0.04 -0.40 -0.08 0.15 11 1 0.00 0.03 0.00 -0.11 -0.06 0.04 -0.40 0.09 0.15 12 1 -0.07 -0.06 0.02 -0.26 -0.46 0.09 -0.28 -0.18 0.10 13 6 0.01 0.02 -0.01 0.09 0.13 -0.02 0.16 0.04 -0.05 14 6 0.05 0.03 -0.02 -0.16 -0.10 0.04 -0.12 -0.08 0.05 15 1 -0.19 -0.39 -0.06 0.10 0.23 0.09 -0.06 0.15 0.04 16 6 0.04 -0.03 -0.02 0.15 -0.10 -0.04 -0.13 0.09 0.05 17 1 -0.35 0.07 0.40 -0.14 -0.03 0.19 0.07 0.04 -0.13 18 1 -0.21 0.43 -0.07 -0.11 0.23 -0.09 -0.05 -0.16 0.05 19 1 -0.32 -0.05 0.36 0.13 -0.04 -0.18 0.07 -0.03 -0.13 40 41 42 A A A Frequencies -- 1512.1486 1520.0204 1616.1019 Red. masses -- 5.1857 6.1588 10.4433 Frc consts -- 6.9863 8.3839 16.0704 IR Inten -- 18.2409 9.0593 1.2251 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.06 -0.10 0.02 -0.21 0.17 0.07 -0.13 0.42 0.04 5 6 0.18 -0.01 -0.06 0.00 -0.19 0.00 -0.03 -0.22 0.02 6 6 -0.17 0.29 0.05 0.33 0.00 -0.11 0.20 0.37 -0.08 7 6 0.17 -0.04 -0.06 -0.05 -0.18 0.02 -0.02 0.22 0.01 8 6 -0.01 0.13 0.00 0.22 0.14 -0.08 -0.14 -0.42 0.05 9 1 -0.12 0.07 0.03 0.14 -0.47 -0.05 0.09 -0.11 -0.03 10 1 -0.43 0.01 0.14 0.09 -0.15 -0.03 0.03 -0.13 -0.01 11 1 -0.44 -0.04 0.14 0.01 -0.14 -0.01 0.03 0.13 -0.01 12 1 -0.16 -0.18 0.05 -0.12 -0.44 0.04 0.09 0.12 -0.03 13 6 -0.24 -0.27 0.07 -0.27 0.08 0.10 0.19 -0.37 -0.07 14 6 0.09 0.10 -0.04 0.11 0.03 -0.04 -0.05 0.00 0.02 15 1 0.17 -0.07 0.02 0.05 0.02 -0.03 -0.01 -0.04 0.02 16 6 0.07 -0.09 -0.03 -0.14 0.06 0.05 -0.06 0.00 0.02 17 1 0.18 -0.02 -0.04 0.05 0.05 -0.02 0.15 0.04 -0.07 18 1 0.15 0.07 0.02 -0.10 0.01 0.03 -0.01 0.04 0.02 19 1 0.16 0.03 -0.02 -0.10 0.04 0.02 0.15 -0.04 -0.06 43 44 45 A A A Frequencies -- 1654.9267 2695.1429 2701.9428 Red. masses -- 10.8925 1.0932 1.0949 Frc consts -- 17.5767 4.6785 4.7097 IR Inten -- 0.7791 68.4504 90.3591 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 -0.15 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.45 0.04 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.30 0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.46 0.03 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.27 -0.14 0.10 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.04 -0.04 0.00 0.01 0.00 0.00 -0.03 0.00 11 1 -0.14 0.04 0.04 0.00 0.03 0.00 0.00 0.01 0.00 12 1 -0.03 0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.30 0.08 0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.02 -0.02 0.00 0.05 0.07 0.00 0.01 0.02 15 1 0.07 0.03 0.01 0.20 0.01 -0.66 0.04 0.00 -0.14 16 6 -0.05 0.02 0.02 0.00 0.01 -0.02 0.00 -0.05 0.07 17 1 0.04 0.03 0.01 0.03 -0.13 0.05 -0.15 0.63 -0.24 18 1 -0.07 0.03 -0.01 -0.05 0.00 0.15 0.21 -0.01 -0.65 19 1 -0.05 0.03 -0.01 -0.14 -0.63 -0.22 -0.03 -0.14 -0.05 46 47 48 A A A Frequencies -- 2748.2734 2754.0492 2755.1010 Red. masses -- 1.0694 1.0680 1.0533 Frc consts -- 4.7591 4.7729 4.7105 IR Inten -- 2.9732 42.7342 65.0647 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.02 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 8 6 0.04 -0.02 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 9 1 0.51 0.30 -0.18 0.39 0.23 -0.14 0.00 0.00 0.00 10 1 0.00 -0.36 0.00 0.00 -0.45 0.01 0.00 0.35 0.00 11 1 0.00 -0.36 0.00 0.01 0.59 0.00 0.00 0.09 0.00 12 1 -0.48 0.30 0.17 0.32 -0.19 -0.11 -0.26 0.16 0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.03 -0.02 15 1 0.01 0.00 -0.03 -0.05 0.01 0.19 -0.13 0.02 0.49 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 17 1 0.00 0.00 0.00 0.01 -0.06 0.02 0.06 -0.31 0.14 18 1 -0.01 0.00 0.02 0.01 0.00 -0.04 0.10 0.01 -0.34 19 1 0.00 0.01 0.00 -0.03 -0.16 -0.07 -0.09 -0.46 -0.19 49 50 51 A A A Frequencies -- 2759.1011 2764.1625 2769.9452 Red. masses -- 1.0684 1.0629 1.0649 Frc consts -- 4.7921 4.7851 4.8141 IR Inten -- 386.0216 176.5025 40.5578 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.01 5 6 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.03 0.00 8 6 0.02 -0.01 -0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 9 1 0.30 0.17 -0.10 0.31 0.18 -0.11 0.29 0.17 -0.10 10 1 0.00 0.58 -0.01 0.00 0.25 0.00 0.00 0.37 0.00 11 1 0.01 0.53 0.00 -0.01 -0.32 0.00 -0.01 -0.35 0.00 12 1 -0.24 0.14 0.08 0.35 -0.21 -0.12 0.29 -0.17 -0.10 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 15 1 0.07 -0.01 -0.25 0.06 -0.01 -0.23 -0.08 0.01 0.28 16 6 0.00 -0.01 0.00 -0.02 0.03 0.02 0.02 -0.03 -0.02 17 1 -0.03 0.12 -0.05 0.08 -0.40 0.18 -0.08 0.37 -0.16 18 1 -0.03 0.00 0.10 0.13 0.02 -0.44 -0.11 -0.01 0.38 19 1 0.05 0.25 0.10 0.04 0.20 0.08 -0.06 -0.26 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 811.196372629.041713152.34929 X 0.99990 -0.00015 -0.01393 Y 0.00015 1.00000 -0.00017 Z 0.01393 0.00017 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10677 0.03295 0.02748 Rotational constants (GHZ): 2.22479 0.68646 0.57251 2 imaginary frequencies ignored. Zero-point vibrational energy 348634.2 (Joules/Mol) 83.32558 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.96 204.03 320.21 353.81 454.98 (Kelvin) 527.73 547.97 634.79 638.11 706.09 755.94 762.20 827.27 973.44 1139.12 1150.72 1190.70 1202.25 1292.17 1317.71 1356.52 1411.24 1414.27 1443.40 1512.97 1550.74 1568.22 1582.61 1661.11 1662.50 1670.04 1791.17 1819.84 1828.24 1859.28 1919.54 1992.43 2175.64 2186.97 2325.21 2381.07 3877.70 3887.49 3954.15 3962.46 3963.97 3969.73 3977.01 3985.33 Zero-point correction= 0.132788 (Hartree/Particle) Thermal correction to Energy= 0.141361 Thermal correction to Enthalpy= 0.142305 Thermal correction to Gibbs Free Energy= 0.099056 Sum of electronic and zero-point Energies= 0.161994 Sum of electronic and thermal Energies= 0.170567 Sum of electronic and thermal Enthalpies= 0.171511 Sum of electronic and thermal Free Energies= 0.128262 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.705 34.588 91.025 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.287 Vibrational 86.928 28.627 19.473 Vibration 1 0.609 1.933 3.108 Vibration 2 0.615 1.911 2.779 Vibration 3 0.648 1.807 1.938 Vibration 4 0.660 1.770 1.760 Vibration 5 0.703 1.643 1.330 Vibration 6 0.740 1.541 1.093 Vibration 7 0.751 1.511 1.036 Vibration 8 0.801 1.380 0.823 Vibration 9 0.803 1.375 0.816 Vibration 10 0.847 1.271 0.682 Vibration 11 0.880 1.194 0.598 Vibration 12 0.885 1.184 0.588 Vibration 13 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.273855D-45 -45.562479 -104.911485 Total V=0 0.327733D+16 15.515520 35.725804 Vib (Bot) 0.344653D-59 -59.462618 -136.917738 Vib (Bot) 1 0.171003D+01 0.233003 0.536509 Vib (Bot) 2 0.143317D+01 0.156299 0.359892 Vib (Bot) 3 0.887833D+00 -0.051669 -0.118972 Vib (Bot) 4 0.795193D+00 -0.099528 -0.229171 Vib (Bot) 5 0.595785D+00 -0.224910 -0.517875 Vib (Bot) 6 0.497435D+00 -0.303264 -0.698291 Vib (Bot) 7 0.474443D+00 -0.323816 -0.745614 Vib (Bot) 8 0.391445D+00 -0.407330 -0.937911 Vib (Bot) 9 0.388689D+00 -0.410398 -0.944976 Vib (Bot) 10 0.337636D+00 -0.471551 -1.085787 Vib (Bot) 11 0.305693D+00 -0.514714 -1.185173 Vib (Bot) 12 0.301962D+00 -0.520047 -1.197453 Vib (Bot) 13 0.266353D+00 -0.574543 -1.322934 Vib (V=0) 0.412458D+02 1.615380 3.719550 Vib (V=0) 1 0.228163D+01 0.358244 0.824888 Vib (V=0) 2 0.201789D+01 0.304897 0.702052 Vib (V=0) 3 0.151894D+01 0.181542 0.418015 Vib (V=0) 4 0.143932D+01 0.158159 0.364174 Vib (V=0) 5 0.127779D+01 0.106460 0.245134 Vib (V=0) 6 0.120530D+01 0.081093 0.186725 Vib (V=0) 7 0.118927D+01 0.075281 0.173342 Vib (V=0) 8 0.113500D+01 0.054997 0.126635 Vib (V=0) 9 0.113331D+01 0.054348 0.125141 Vib (V=0) 10 0.110332D+01 0.042702 0.098326 Vib (V=0) 11 0.108604D+01 0.035848 0.082542 Vib (V=0) 12 0.108411D+01 0.035072 0.080757 Vib (V=0) 13 0.106652D+01 0.027969 0.064400 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.928165D+06 5.967625 13.740965 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.037301327 0.002029783 0.023776869 2 8 -0.000002971 0.000005338 -0.000002234 3 8 -0.000006546 -0.000038777 -0.000002259 4 6 -0.000004071 -0.000004133 -0.000004834 5 6 0.000006905 -0.000003166 0.000025056 6 6 0.000017397 -0.000010543 -0.000014764 7 6 -0.000006245 -0.000004368 0.000008279 8 6 -0.000000730 0.000003721 -0.000004211 9 1 0.000000748 0.000000047 0.000000659 10 1 -0.000001155 -0.000000539 -0.000004308 11 1 0.000004115 0.000000404 0.000009046 12 1 0.000000001 0.000000266 0.000000526 13 6 -0.000024988 -0.000001708 -0.000028872 14 6 -0.017764456 0.017016963 -0.011477940 15 1 0.000019257 0.000007876 -0.000017148 16 6 -0.019535226 -0.019009491 -0.012254783 17 1 -0.000006797 -0.000005568 -0.000009845 18 1 0.000004883 0.000004757 0.000015174 19 1 -0.000001448 0.000009139 -0.000014411 ------------------------------------------------------------------- Cartesian Forces: Max 0.037301327 RMS 0.007937161 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 --- -0.01526 -0.00794 0.00281 0.00483 0.00675 Eigenvalues --- 0.01337 0.01359 0.01517 0.02667 0.02855 Eigenvalues --- 0.03066 0.03564 0.04323 0.04550 0.04890 Eigenvalues --- 0.05331 0.05496 0.05591 0.06490 0.06925 Eigenvalues --- 0.07983 0.09644 0.10035 0.10270 0.11936 Eigenvalues --- 0.12828 0.16922 0.17838 0.18306 0.20963 Eigenvalues --- 0.22007 0.22650 0.23887 0.29518 0.34188 Eigenvalues --- 0.35270 0.44891 0.50637 0.58280 0.59700 Eigenvalues --- 0.61566 0.62631 0.67267 0.82695 0.84011 Eigenvalues --- 0.96407 1.01120 1.06198 1.11996 1.19495 Eigenvalues --- 1.24838 Eigenvalue 1 is -1.53D-02 should be greater than 0.000000 Eigenvector: Z2 Z3 X2 X3 Z16 1 0.54189 -0.53260 -0.37051 0.36787 -0.12897 Z18 Z17 Z14 Z15 Z19 1 -0.12408 -0.12288 0.12107 0.11838 0.11823 Eigenvalue 2 is -7.94D-03 should be greater than 0.000000 Eigenvector: X16 Y16 Z1 X1 X15 1 0.26696 0.24181 -0.23668 -0.23189 -0.23149 X18 Z16 Z17 X17 Y15 1 -0.23041 0.22857 0.22261 0.21289 0.21124 Quadratic step=5.478D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.522D-01. Angle between NR and scaled steps= 29.51 degrees. Angle between quadratic step and forces= 23.53 degrees. Linear search not attempted -- first point. TrRot= 0.003286 0.000427 0.002355 -0.008597 0.000244 0.008533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.52572 0.03730 0.00000 0.14258 0.14583 -3.37989 Y1 -0.00798 0.00203 0.00000 0.00938 0.01002 0.00204 Z1 -0.22707 0.02378 0.00000 0.08674 0.08992 -0.13715 X2 -4.87980 0.00000 0.00000 0.02976 0.03292 -4.84688 Y2 2.19990 0.00001 0.00000 -0.04221 -0.04147 2.15843 Z2 -1.06718 0.00000 0.00000 0.01432 0.01786 -1.04932 X3 -4.92032 -0.00001 0.00000 0.03900 0.04190 -4.87842 Y3 -2.20163 -0.00004 0.00000 0.04955 0.05029 -2.15134 Z3 -1.05250 0.00000 0.00000 0.01917 0.02272 -1.02979 X4 5.75527 0.00000 0.00000 -0.00149 0.00168 5.75695 Y4 1.29576 0.00000 0.00000 -0.00916 -0.00910 1.28666 Z4 -0.82725 0.00000 0.00000 0.00204 0.00299 -0.82427 X5 3.63280 0.00001 0.00000 -0.01617 -0.01273 3.62007 Y5 2.65068 0.00000 0.00000 0.00172 0.00191 2.65260 Z5 -0.08405 0.00003 0.00000 0.01428 0.01576 -0.06829 X6 1.46198 0.00002 0.00000 0.00228 0.00583 1.46781 Y6 1.35468 -0.00001 0.00000 -0.00312 -0.00279 1.35189 Z6 0.74889 -0.00001 0.00000 -0.01958 -0.01758 0.73132 X7 3.58156 -0.00001 0.00000 -0.01447 -0.01136 3.57020 Y7 -2.67088 0.00000 0.00000 -0.00233 -0.00213 -2.67302 Z7 -0.05667 0.00001 0.00000 0.01330 0.01478 -0.04189 X8 5.73046 0.00000 0.00000 -0.00070 0.00230 5.73276 Y8 -1.36500 0.00000 0.00000 0.00918 0.00925 -1.35575 Z8 -0.81271 0.00000 0.00000 0.00156 0.00251 -0.81020 X9 7.45478 0.00000 0.00000 -0.00648 -0.00340 7.45139 Y9 2.28779 0.00000 0.00000 0.00032 0.00028 2.28807 Z9 -1.42924 0.00000 0.00000 -0.00235 -0.00181 -1.43104 X10 3.63988 0.00000 0.00000 -0.00372 -0.00016 3.63972 Y10 4.70723 0.00000 0.00000 0.00054 0.00074 4.70797 Z10 -0.10728 0.00000 0.00000 -0.00063 0.00085 -0.10643 X11 3.54966 0.00000 0.00000 -0.00324 -0.00027 3.54939 Y11 -4.72735 0.00000 0.00000 -0.00120 -0.00100 -4.72835 Z11 -0.05992 0.00001 0.00000 -0.00085 0.00063 -0.05929 X12 7.41089 0.00000 0.00000 -0.00602 -0.00322 7.40767 Y12 -2.39553 0.00000 0.00000 -0.00027 -0.00031 -2.39584 Z12 -1.40262 0.00000 0.00000 -0.00246 -0.00191 -1.40453 X13 1.43678 -0.00002 0.00000 0.00391 0.00729 1.44408 Y13 -1.32396 0.00000 0.00000 0.00031 0.00064 -1.32332 Z13 0.75902 -0.00003 0.00000 -0.01907 -0.01707 0.74195 X14 -0.96448 -0.01776 0.00000 -0.10086 -0.09739 -1.06187 Y14 -2.46303 0.01702 0.00000 0.09098 0.09148 -2.37155 Z14 1.43213 -0.01148 0.00000 -0.06021 -0.05760 1.37453 X15 -1.48768 0.00002 0.00000 0.00869 0.01265 -1.47503 Y15 -2.39256 0.00001 0.00000 -0.00939 -0.00887 -2.40143 Z15 3.42059 -0.00002 0.00000 -0.00763 -0.00492 3.41567 X16 -0.90970 -0.01954 0.00000 -0.11509 -0.11132 -1.02102 Y16 2.54166 -0.01901 0.00000 -0.10515 -0.10466 2.43699 Z16 1.41778 -0.01225 0.00000 -0.06740 -0.06479 1.35299 X17 -1.29852 -0.00001 0.00000 -0.01588 -0.01216 -1.31068 Y17 4.40139 -0.00001 0.00000 -0.02767 -0.02716 4.37423 Z17 0.62539 -0.00001 0.00000 -0.00071 0.00198 0.62737 X18 -1.45800 0.00000 0.00000 0.00831 0.01258 -1.44542 Y18 2.48987 0.00000 0.00000 0.00778 0.00830 2.49817 Z18 3.39448 0.00002 0.00000 -0.00860 -0.00588 3.38860 X19 -1.34667 0.00000 0.00000 -0.01416 -0.01098 -1.35764 Y19 -4.34873 0.00001 0.00000 0.02408 0.02459 -4.32413 Z19 0.68628 -0.00001 0.00000 -0.00111 0.00157 0.68786 Item Value Threshold Converged? 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SHAKESPEARE 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 16:47:24 2016.