Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6860. 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 28-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\Thermochemis try\EXO-INNER-PRODUCT.chk Default route: MaxDisk=10GB ---------------------------------- # freq pm6 integral=grid=ultrafine ---------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4377 -0.23962 0. C -0.21382 0.43605 -0.56932 C 0.4167 -0.35701 -1.65418 C -0.34155 -1.64918 -1.94506 C -0.55589 -2.38684 -0.64008 C -1.13539 -1.66275 0.33181 H -1.89774 0.32726 0.82845 H -0.26265 -3.42326 -0.56932 H -1.38657 -2.03015 1.31865 C 0.22416 1.62133 -0.13459 H -0.25574 2.18603 0.65073 H 1.08766 2.12376 -0.54748 C 1.52195 -0.01798 -2.319 H 2.07581 0.89242 -2.12712 H 1.95147 -0.61544 -3.11093 H 0.09618 -2.26287 -2.75805 O -1.6495 -1.30893 -2.45255 S -2.62231 -0.33061 -1.45564 O -2.74287 1.01802 -1.9926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437700 -0.239617 0.000000 2 6 0 -0.213822 0.436046 -0.569315 3 6 0 0.416700 -0.357006 -1.654178 4 6 0 -0.341554 -1.649181 -1.945059 5 6 0 -0.555894 -2.386843 -0.640080 6 6 0 -1.135390 -1.662748 0.331806 7 1 0 -1.897736 0.327261 0.828447 8 1 0 -0.262647 -3.423258 -0.569322 9 1 0 -1.386570 -2.030150 1.318654 10 6 0 0.224164 1.621333 -0.134592 11 1 0 -0.255743 2.186027 0.650731 12 1 0 1.087659 2.123757 -0.547483 13 6 0 1.521950 -0.017982 -2.319004 14 1 0 2.075814 0.892418 -2.127119 15 1 0 1.951470 -0.615435 -3.110930 16 1 0 0.096183 -2.262871 -2.758046 17 8 0 -1.649503 -1.308933 -2.452553 18 16 0 -2.622315 -0.330609 -1.455642 19 8 0 -2.742872 1.018016 -1.992597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509476 0.000000 3 C 2.487747 1.484391 0.000000 4 C 2.640390 2.501432 1.526197 0.000000 5 C 2.407875 2.844420 2.468719 1.514284 0.000000 6 C 1.492243 2.462975 2.838676 2.411322 1.343388 7 H 1.104223 2.191151 3.462407 3.744377 3.365036 8 H 3.440995 3.859613 3.322698 2.246380 1.079424 9 H 2.224292 3.319923 3.858617 3.448045 2.157288 10 C 2.498607 1.336308 2.502006 3.780752 4.114545 11 H 2.775647 2.133706 3.497399 4.631880 4.761031 12 H 3.501815 2.131360 2.798060 4.269769 4.801598 13 C 3.766488 2.506084 1.333607 2.504654 3.570395 14 H 4.260389 2.806681 2.130115 3.512340 4.459901 15 H 4.615798 3.500558 2.131766 2.772335 3.940794 16 H 3.748756 3.488668 2.225664 1.108683 2.219539 17 O 2.683899 2.941550 2.410967 1.443624 2.375485 18 S 1.878959 2.678465 3.045607 2.679558 3.027100 19 O 2.693614 2.959817 3.462385 3.589224 4.266760 6 7 8 9 10 6 C 0.000000 7 H 2.188140 0.000000 8 H 2.161737 4.323617 0.000000 9 H 1.082564 2.461500 2.601616 0.000000 10 C 3.584843 2.665432 5.086636 4.247319 0.000000 11 H 3.960878 2.486511 5.740440 4.415998 1.079779 12 H 4.478025 3.746087 5.709043 5.182588 1.080987 13 C 4.097988 4.660461 4.223988 5.073546 3.023782 14 H 4.784037 4.984363 5.149775 5.692351 2.816041 15 H 4.741097 5.587822 4.387020 5.724084 4.104303 16 H 3.379957 4.852570 2.503151 4.344214 4.688916 17 O 2.853446 3.674740 3.152823 3.848544 4.179716 18 S 2.679647 2.484929 3.989745 3.480262 3.695631 19 O 3.895298 3.024845 5.282247 4.700559 3.552391 11 12 13 14 15 11 H 0.000000 12 H 1.801200 0.000000 13 C 4.103313 2.813173 0.000000 14 H 3.850459 2.233360 1.082780 0.000000 15 H 5.183634 3.849753 1.081010 1.804706 0.000000 16 H 5.615719 5.011199 2.695384 3.777943 2.506125 17 O 4.877261 4.785886 3.426733 4.339335 3.725775 18 S 4.046100 4.540107 4.244769 4.900927 4.872433 19 O 3.812774 4.240754 4.400971 4.822199 5.094671 16 17 18 19 16 H 0.000000 17 O 2.012646 0.000000 18 S 3.580520 1.702149 0.000000 19 O 4.405720 2.611840 1.456586 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 -0.460652 0.397637 1.163743 2 6 0 0.841123 0.833786 0.536308 3 6 0 1.380463 -0.176975 -0.407562 4 6 0 0.473760 -1.398403 -0.531184 5 6 0 0.159982 -1.908899 0.859497 6 6 0 -0.336067 -0.988271 1.702747 7 1 0 -0.855914 1.128903 1.890604 8 1 0 0.324775 -2.951591 1.084871 9 1 0 -0.638696 -1.176675 2.724933 10 6 0 1.415696 2.009024 0.809074 11 1 0 1.000830 2.734268 1.493055 12 1 0 2.337368 2.340384 0.351632 13 6 0 2.524526 -0.071254 -1.084652 14 1 0 3.182950 0.785082 -1.009955 15 1 0 2.885465 -0.823653 -1.771822 16 1 0 0.841074 -2.170772 -1.236664 17 8 0 -0.778729 -0.982305 -1.116148 18 16 0 -1.634578 0.238366 -0.294687 19 8 0 -1.585969 1.499846 -1.021288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3614187 1.1196884 0.9655874 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 352.7976838634 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) = -0.323476703674E-01 A.U. after 20 cycles NFock= 19 Conv=0.39D-08 -V/T= 0.9991 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=2.46D-01 Max=1.94D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.44D-02 Max=5.62D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.53D-02 Max=1.14D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.42D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.25D-03 Max=8.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.58D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.97D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.83D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=5.51D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=1.09D-06 Max=8.78D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.70D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.23D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17299 -1.11261 -1.03902 -1.01192 -0.98346 Alpha occ. eigenvalues -- -0.90296 -0.86580 -0.79898 -0.78188 -0.71140 Alpha occ. eigenvalues -- -0.64600 -0.63764 -0.61298 -0.59760 -0.55698 Alpha occ. eigenvalues -- -0.54794 -0.52801 -0.51907 -0.50485 -0.49409 Alpha occ. eigenvalues -- -0.47274 -0.46722 -0.45299 -0.43319 -0.40931 Alpha occ. eigenvalues -- -0.39734 -0.38781 -0.35996 -0.32182 Alpha virt. eigenvalues -- -0.00910 -0.00177 0.01766 0.03445 0.04151 Alpha virt. eigenvalues -- 0.06322 0.11378 0.11636 0.12710 0.13539 Alpha virt. eigenvalues -- 0.13602 0.14835 0.18309 0.18876 0.20146 Alpha virt. eigenvalues -- 0.20253 0.20367 0.20420 0.20677 0.20960 Alpha virt. eigenvalues -- 0.21171 0.21330 0.22105 0.22379 0.22793 Alpha virt. eigenvalues -- 0.23203 0.23509 0.26734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414237 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.913370 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.046248 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.843565 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250259 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095886 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820899 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835775 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850345 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.359192 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839192 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837345 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.312917 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839234 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843053 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850862 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572082 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822860 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 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652680 Mulliken charges: 1 1 C -0.414237 2 C 0.086630 3 C -0.046248 4 C 0.156435 5 C -0.250259 6 C -0.095886 7 H 0.179101 8 H 0.164225 9 H 0.149655 10 C -0.359192 11 H 0.160808 12 H 0.162655 13 C -0.312917 14 H 0.160766 15 H 0.156947 16 H 0.149138 17 O -0.572082 18 S 1.177140 19 O -0.652680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.235135 2 C 0.086630 3 C -0.046248 4 C 0.305573 5 C -0.086034 6 C 0.053769 10 C -0.035729 13 C 0.004796 17 O -0.572082 18 S 1.177140 19 O -0.652680 APT charges: 1 1 C -0.548082 2 C 0.176145 3 C -0.044618 4 C 0.367870 5 C -0.365514 6 C -0.051662 7 H 0.171096 8 H 0.202670 9 H 0.173280 10 C -0.467083 11 H 0.205983 12 H 0.175040 13 C -0.395032 14 H 0.170088 15 H 0.202394 16 H 0.105118 17 O -0.772020 18 S 1.409663 19 O -0.715326 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.376986 2 C 0.176145 3 C -0.044618 4 C 0.472987 5 C -0.162844 6 C 0.121618 10 C -0.086059 13 C -0.022550 17 O -0.772020 18 S 1.409663 19 O -0.715326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8020 Y= -1.5072 Z= 3.5092 Tot= 3.9025 N-N= 3.527976838634D+02 E-N=-6.336680827968D+02 KE=-3.453483093969D+01 Exact polarizability: 89.854 -7.959 110.124 -9.859 12.668 79.097 Approx polarizability: 63.792 -8.313 92.862 -10.013 9.763 63.435 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 --- -3.0975 -0.0279 -0.0051 0.0479 7.5274 10.4272 Low frequencies --- 58.0616 112.4844 178.3630 Diagonal vibrational polarizability: 30.8909944 11.5607662 24.2996365 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 -- 58.0474 112.4814 178.3596 Red. masses -- 4.1126 6.3061 5.3153 Frc consts -- 0.0082 0.0470 0.0996 IR Inten -- 0.3383 4.2750 4.9311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 2 6 0.00 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 3 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 4 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 5 6 0.01 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 6 6 -0.03 0.04 0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 7 1 -0.07 0.04 -0.04 0.02 0.16 -0.14 0.00 -0.04 0.04 8 1 0.04 0.04 0.11 -0.08 0.09 0.04 0.31 0.06 -0.10 9 1 -0.06 0.06 0.03 -0.04 0.17 -0.02 0.31 -0.01 0.00 10 6 0.11 -0.10 0.23 0.28 -0.12 0.19 0.06 -0.03 0.13 11 1 0.16 -0.14 0.30 0.34 -0.12 0.23 0.11 -0.10 0.24 12 1 0.16 -0.13 0.30 0.38 -0.23 0.31 0.08 -0.03 0.17 13 6 -0.19 0.16 -0.23 0.08 -0.05 0.02 0.11 -0.06 0.19 14 1 -0.26 0.23 -0.34 0.12 -0.08 0.01 0.20 -0.15 0.36 15 1 -0.24 0.21 -0.31 0.06 -0.08 0.03 0.16 -0.08 0.23 16 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 17 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 18 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 19 8 0.13 -0.05 -0.12 -0.41 -0.08 -0.02 0.09 -0.12 -0.21 4 5 6 A A A Frequencies -- 227.0529 293.9172 303.3004 Red. masses -- 7.1129 6.7836 3.2146 Frc consts -- 0.2160 0.3453 0.1742 IR Inten -- 14.8405 5.5336 5.1114 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.13 0.00 -0.10 0.00 0.00 0.01 0.01 2 6 0.08 0.00 0.10 0.03 -0.11 0.04 0.00 0.05 0.00 3 6 0.04 0.00 0.08 0.10 -0.08 0.04 -0.02 0.03 0.01 4 6 -0.02 0.05 -0.02 0.07 -0.05 0.07 -0.05 0.03 -0.01 5 6 -0.22 -0.06 -0.10 0.21 -0.10 0.07 -0.01 0.04 0.00 6 6 -0.10 -0.08 -0.02 0.01 -0.13 -0.02 0.13 0.06 0.07 7 1 0.18 -0.03 0.20 0.06 -0.16 0.09 -0.05 0.02 -0.02 8 1 -0.46 -0.13 -0.23 0.41 -0.06 0.11 0.01 0.05 0.00 9 1 -0.21 -0.16 -0.07 -0.05 -0.13 -0.04 0.33 0.10 0.14 10 6 0.01 0.08 -0.09 -0.18 -0.02 0.06 -0.14 0.08 0.15 11 1 0.02 0.13 -0.13 -0.37 -0.09 0.03 -0.29 -0.04 0.20 12 1 -0.06 0.10 -0.21 -0.20 0.14 0.14 -0.15 0.23 0.26 13 6 -0.04 0.08 -0.04 0.01 -0.11 -0.12 -0.06 -0.22 -0.09 14 1 -0.05 0.09 -0.04 0.04 -0.12 -0.25 0.10 -0.34 -0.25 15 1 -0.09 0.15 -0.14 -0.11 -0.14 -0.15 -0.27 -0.38 -0.04 16 1 0.00 0.08 -0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.03 17 8 0.06 0.16 -0.07 0.04 0.08 0.18 0.06 0.09 -0.15 18 16 0.04 0.02 0.19 0.02 0.20 -0.03 0.01 -0.04 0.01 19 8 0.01 -0.27 -0.31 -0.25 0.09 -0.22 0.06 -0.04 0.00 7 8 9 A A A Frequencies -- 345.8023 364.0441 393.1318 Red. masses -- 3.4769 6.9235 2.6568 Frc consts -- 0.2450 0.5406 0.2419 IR Inten -- 0.9791 34.9393 2.6070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.06 -0.17 -0.01 -0.06 -0.06 -0.02 0.06 2 6 -0.07 -0.06 0.05 -0.10 -0.13 -0.11 -0.05 0.08 0.13 3 6 -0.09 -0.08 0.06 0.12 -0.06 -0.06 -0.05 0.11 0.10 4 6 -0.09 -0.06 0.01 0.05 0.03 0.02 0.03 0.08 0.00 5 6 0.03 -0.03 0.05 0.16 0.11 0.09 0.13 0.00 -0.02 6 6 0.22 0.00 0.13 -0.13 0.02 0.01 -0.06 -0.08 -0.05 7 1 -0.10 -0.06 0.04 -0.02 0.06 -0.05 -0.13 -0.10 0.09 8 1 0.13 -0.01 0.07 0.50 0.19 0.21 0.30 0.02 -0.03 9 1 0.59 0.06 0.25 -0.21 0.02 -0.02 -0.18 -0.18 -0.10 10 6 0.06 -0.09 -0.09 -0.02 -0.19 -0.07 0.13 0.05 -0.08 11 1 0.19 0.03 -0.14 -0.02 -0.11 -0.15 0.37 0.23 -0.14 12 1 0.07 -0.25 -0.19 0.07 -0.31 0.02 0.14 -0.20 -0.27 13 6 -0.09 0.10 0.10 0.11 0.02 -0.08 -0.10 -0.12 0.00 14 1 -0.21 0.19 0.20 0.02 0.09 -0.14 0.10 -0.27 -0.14 15 1 0.03 0.21 0.05 0.17 0.01 -0.04 -0.35 -0.24 0.00 16 1 -0.09 -0.08 0.02 -0.11 -0.05 0.03 0.09 0.14 -0.04 17 8 0.04 0.10 -0.13 0.16 0.26 -0.04 0.02 0.02 0.00 18 16 0.01 0.03 -0.05 -0.19 -0.01 0.10 -0.02 -0.02 -0.03 19 8 -0.04 0.02 -0.07 0.20 -0.06 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 446.1802 471.1104 513.1837 Red. masses -- 3.3452 2.9820 3.5717 Frc consts -- 0.3924 0.3899 0.5542 IR Inten -- 12.0613 7.7135 9.9618 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 2 6 0.15 -0.04 0.14 0.08 -0.13 0.13 0.01 -0.08 0.05 3 6 0.15 -0.07 0.18 0.00 -0.06 -0.01 0.07 0.11 -0.12 4 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.15 0.05 5 6 -0.04 -0.03 -0.04 0.10 0.17 0.02 -0.09 0.08 0.03 6 6 0.10 0.03 -0.02 -0.11 0.05 0.02 0.00 -0.05 0.21 7 1 -0.04 0.01 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 8 1 -0.13 -0.05 -0.08 0.43 0.24 0.12 -0.25 0.00 -0.19 9 1 0.25 0.10 0.04 -0.19 -0.02 -0.02 0.02 -0.13 0.20 10 6 0.01 0.07 -0.02 -0.07 -0.03 -0.02 -0.01 -0.06 -0.03 11 1 -0.29 0.28 -0.42 -0.19 0.01 -0.13 0.25 -0.22 0.29 12 1 0.18 -0.04 0.24 -0.09 0.03 -0.03 -0.28 0.12 -0.45 13 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 14 1 0.12 -0.06 0.08 0.18 -0.16 0.40 0.30 -0.13 0.03 15 1 -0.22 0.23 -0.38 -0.18 0.27 -0.38 0.03 0.00 -0.13 16 1 -0.04 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 17 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 18 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 19 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.02 13 14 15 A A A Frequencies -- 562.3188 614.7443 619.5003 Red. masses -- 2.7758 1.8188 1.2995 Frc consts -- 0.5171 0.4050 0.2938 IR Inten -- 8.9540 5.8559 5.0555 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.06 -0.07 -0.04 0.10 0.02 -0.01 -0.01 -0.04 2 6 0.16 0.05 0.00 0.00 -0.05 0.06 -0.03 0.03 -0.06 3 6 -0.05 -0.04 -0.01 0.01 -0.06 0.07 -0.05 0.03 -0.05 4 6 -0.10 -0.04 0.06 0.06 -0.06 -0.05 0.02 -0.02 0.03 5 6 0.07 -0.08 0.11 0.00 0.03 -0.07 -0.01 -0.06 0.03 6 6 -0.06 -0.06 0.00 0.04 0.09 -0.10 0.01 -0.01 -0.01 7 1 0.14 -0.04 -0.08 -0.06 0.10 0.00 0.00 -0.02 -0.02 8 1 0.33 -0.02 0.19 -0.09 0.03 0.02 -0.10 -0.07 0.02 9 1 -0.25 0.02 -0.04 0.12 0.05 -0.08 0.01 0.05 0.00 10 6 0.05 0.12 0.03 -0.03 -0.02 0.00 0.01 0.00 0.00 11 1 0.15 -0.15 0.38 0.29 -0.28 0.46 0.05 -0.03 0.07 12 1 -0.22 0.47 -0.25 -0.39 0.26 -0.52 0.00 0.00 -0.01 13 6 -0.03 0.02 0.04 -0.04 -0.01 0.01 -0.01 0.00 0.01 14 1 -0.14 0.11 0.11 -0.06 0.00 0.00 0.34 -0.32 0.55 15 1 0.11 0.08 0.06 -0.06 0.02 -0.04 -0.33 0.29 -0.48 16 1 -0.14 -0.07 0.07 0.01 -0.02 -0.11 0.04 -0.04 0.06 17 8 -0.02 0.05 -0.09 0.04 0.02 0.07 0.06 0.01 0.03 18 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.01 0.01 19 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.3256 697.7122 751.3057 Red. masses -- 6.4551 3.5299 4.7731 Frc consts -- 1.5111 1.0124 1.5874 IR Inten -- 59.8391 48.1840 3.0992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.06 0.15 0.10 0.28 -0.05 -0.01 -0.15 2 6 0.00 -0.01 0.06 0.03 -0.02 0.00 0.18 -0.16 0.28 3 6 0.09 0.06 0.04 -0.10 -0.03 -0.09 -0.21 0.17 -0.27 4 6 0.07 0.01 0.00 0.09 -0.11 -0.04 0.04 -0.02 0.01 5 6 -0.04 -0.01 0.02 0.06 0.05 -0.03 -0.03 -0.04 0.02 6 6 0.02 -0.03 0.05 0.04 0.03 0.00 0.01 0.03 -0.05 7 1 -0.04 -0.06 0.01 0.30 0.07 0.34 -0.17 0.03 -0.23 8 1 -0.06 -0.02 -0.01 -0.27 -0.01 -0.03 -0.13 -0.05 0.05 9 1 0.25 0.07 0.13 -0.34 -0.26 -0.16 0.25 0.22 0.05 10 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 11 1 0.25 -0.05 0.17 -0.28 0.06 -0.20 -0.21 0.18 -0.34 12 1 -0.16 0.04 -0.33 0.14 -0.01 0.32 -0.03 -0.02 -0.07 13 6 0.06 0.01 -0.03 -0.05 -0.03 0.03 -0.02 -0.01 0.04 14 1 0.13 -0.04 -0.20 -0.07 -0.02 0.17 -0.03 -0.01 0.02 15 1 -0.06 -0.09 -0.01 0.04 0.03 0.02 0.20 -0.22 0.38 16 1 0.47 -0.04 0.25 0.09 -0.15 0.01 0.08 -0.05 0.06 17 8 0.11 -0.36 -0.26 0.09 -0.04 -0.03 0.09 0.03 0.07 18 16 -0.12 0.15 0.12 -0.12 0.01 -0.05 -0.01 0.01 0.02 19 8 -0.01 0.09 -0.03 0.01 0.03 -0.02 0.01 0.00 0.01 19 20 21 A A A Frequencies -- 821.1886 837.6837 864.1110 Red. masses -- 2.2906 3.9720 1.8733 Frc consts -- 0.9101 1.6422 0.8241 IR Inten -- 14.4565 2.9835 14.9789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.14 0.02 0.14 0.06 0.09 0.04 0.02 2 6 -0.02 0.07 0.05 -0.06 -0.08 0.05 0.02 -0.07 -0.07 3 6 0.06 0.00 -0.09 0.05 0.09 -0.01 -0.03 0.06 0.05 4 6 -0.05 -0.10 0.00 -0.08 0.07 0.16 -0.01 0.11 0.05 5 6 -0.09 -0.09 0.00 0.09 -0.20 0.12 -0.07 -0.03 -0.03 6 6 -0.07 -0.02 -0.07 0.12 0.09 -0.19 -0.06 0.00 -0.06 7 1 -0.06 -0.03 0.23 0.04 0.08 0.12 0.33 0.07 0.11 8 1 0.51 0.07 0.32 -0.34 -0.25 0.13 0.50 0.08 0.07 9 1 0.52 0.03 0.13 -0.42 0.13 -0.32 0.41 0.13 0.10 10 6 0.02 0.08 0.04 -0.08 -0.10 0.00 0.00 -0.10 -0.05 11 1 0.13 0.20 -0.03 0.03 -0.01 -0.05 -0.26 -0.28 0.01 12 1 0.05 -0.03 0.00 -0.08 -0.25 -0.13 -0.02 0.13 0.12 13 6 0.12 0.00 -0.07 0.08 0.05 -0.02 -0.05 0.03 0.06 14 1 0.12 0.00 -0.01 0.23 -0.07 -0.17 0.06 -0.06 -0.07 15 1 0.20 0.07 -0.10 -0.08 -0.09 0.03 -0.24 -0.10 0.09 16 1 -0.11 -0.14 0.02 -0.05 0.11 0.13 0.19 0.19 0.05 17 8 0.00 0.00 0.00 -0.11 0.01 -0.12 0.03 -0.02 0.02 18 16 0.00 -0.01 -0.02 0.02 -0.01 0.00 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.6771 948.8422 966.3190 Red. masses -- 1.7855 1.5836 1.5907 Frc consts -- 0.9151 0.8400 0.8751 IR Inten -- 7.0729 9.9806 3.1225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 2 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 4 6 -0.03 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 5 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 6 6 -0.01 -0.03 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 7 1 -0.12 -0.01 0.05 -0.26 -0.03 -0.01 0.26 0.00 0.09 8 1 -0.13 -0.10 -0.26 -0.30 -0.09 -0.03 -0.53 -0.10 -0.11 9 1 0.19 -0.05 0.01 0.13 -0.09 0.05 0.62 0.20 0.22 10 6 0.04 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 11 1 -0.12 -0.11 0.03 -0.36 -0.34 0.06 0.14 0.14 -0.02 12 1 0.00 0.19 0.08 0.04 0.52 0.26 -0.01 -0.19 -0.09 13 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 14 1 -0.41 0.20 0.37 0.21 -0.10 -0.19 0.02 -0.01 -0.03 15 1 0.47 0.27 -0.14 -0.22 -0.13 0.07 -0.06 -0.02 0.01 16 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 17 8 0.02 -0.02 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 18 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1030.0114 1036.8870 1042.6884 Red. masses -- 1.3820 3.1140 1.4135 Frc consts -- 0.8639 1.9725 0.9054 IR Inten -- 15.7998 66.6245 129.9247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 -0.01 0.00 -0.01 2 6 -0.03 0.02 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.01 0.00 0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 4 6 0.02 -0.01 0.01 0.29 -0.08 0.06 -0.06 0.01 0.01 5 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 6 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 0.00 -0.01 7 1 0.06 -0.04 0.07 -0.15 -0.05 -0.09 0.06 -0.03 0.07 8 1 0.01 0.01 0.04 0.08 0.11 0.44 -0.01 -0.01 -0.12 9 1 -0.01 0.00 0.00 0.09 0.05 0.03 -0.02 -0.05 -0.03 10 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 0.02 -0.01 0.04 11 1 -0.35 0.27 -0.50 -0.09 -0.10 0.02 -0.08 0.10 -0.15 12 1 -0.35 0.29 -0.49 0.03 0.06 0.07 -0.10 0.07 -0.15 13 6 -0.02 0.02 -0.03 0.02 -0.10 0.04 0.08 -0.05 0.12 14 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 -0.27 0.27 -0.53 15 1 0.10 -0.07 0.12 0.00 0.26 -0.33 -0.36 0.25 -0.45 16 1 0.03 0.01 0.00 0.44 0.14 -0.02 -0.10 -0.11 0.12 17 8 -0.02 0.01 -0.01 -0.19 0.08 -0.08 0.04 -0.01 0.02 18 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.6027 1073.2582 1091.0224 Red. masses -- 2.1096 2.3990 1.8828 Frc consts -- 1.3982 1.6281 1.3204 IR Inten -- 10.5395 143.4202 114.5129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 -0.03 -0.05 -0.02 0.06 0.06 0.04 2 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 3 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 4 6 -0.01 -0.02 0.15 -0.01 0.01 -0.13 0.03 -0.02 0.02 5 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 6 6 0.03 0.04 -0.09 0.01 0.04 0.02 -0.03 -0.04 0.03 7 1 0.06 -0.36 0.28 0.24 -0.31 0.40 -0.47 0.42 -0.64 8 1 0.00 0.13 0.01 -0.14 0.01 0.31 0.11 -0.06 -0.20 9 1 0.08 -0.27 -0.13 -0.17 0.40 0.04 0.11 -0.17 0.04 10 6 0.01 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 11 1 0.02 -0.03 0.04 -0.10 -0.08 0.00 -0.01 0.08 -0.08 12 1 0.03 0.01 0.05 0.00 0.13 0.04 -0.05 -0.06 -0.09 13 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 14 1 0.10 -0.07 0.08 -0.11 0.07 0.00 0.02 -0.01 -0.03 15 1 0.00 -0.08 0.10 0.10 0.09 -0.08 -0.05 -0.01 -0.01 16 1 -0.01 -0.43 0.60 0.11 0.28 -0.35 0.10 0.02 0.03 17 8 -0.04 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 18 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.08 -0.03 19 8 0.00 -0.10 0.06 0.00 -0.18 0.10 0.00 -0.14 0.08 31 32 33 A A A Frequencies -- 1118.3149 1145.6605 1195.9428 Red. masses -- 1.7469 1.1676 1.4971 Frc consts -- 1.2872 0.9029 1.2616 IR Inten -- 52.6909 3.4708 7.8210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 2 6 0.05 -0.02 0.00 -0.05 0.01 0.04 0.10 -0.02 -0.07 3 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 4 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.02 0.02 0.01 5 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.00 0.01 0.02 6 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 7 1 0.72 0.32 0.19 -0.21 -0.21 0.10 -0.33 -0.34 0.20 8 1 0.17 -0.10 -0.40 0.23 -0.09 -0.51 0.03 -0.01 -0.11 9 1 -0.08 -0.09 0.03 -0.13 0.61 0.08 -0.04 0.09 0.00 10 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.03 0.03 0.03 11 1 0.12 0.08 0.03 -0.06 -0.06 0.01 0.15 0.15 -0.02 12 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 13 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.03 14 1 0.03 -0.02 -0.01 0.01 -0.01 0.00 0.12 -0.06 -0.12 15 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.16 -0.09 0.05 16 1 0.16 -0.04 0.08 -0.11 -0.30 0.22 0.65 0.34 0.00 17 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 18 16 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1199.3843 1225.1780 1258.6450 Red. masses -- 1.4548 2.2875 1.8227 Frc consts -- 1.2330 2.0231 1.7012 IR Inten -- 18.7017 14.1956 41.4456 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.18 -0.13 2 6 -0.03 0.01 0.02 0.06 -0.01 -0.05 -0.01 0.01 0.02 3 6 0.02 0.05 0.04 -0.01 -0.10 -0.02 0.01 0.04 0.02 4 6 -0.10 -0.02 -0.13 0.13 0.22 -0.13 0.01 -0.02 -0.05 5 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 6 6 0.00 -0.02 0.00 0.02 -0.02 -0.01 -0.02 -0.04 0.07 7 1 0.09 0.18 -0.14 -0.07 0.01 0.00 -0.26 -0.47 0.34 8 1 -0.11 -0.01 0.15 -0.12 0.03 0.54 0.02 -0.03 -0.03 9 1 -0.03 0.03 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 10 6 0.01 -0.01 -0.01 -0.02 0.02 0.02 -0.02 -0.02 0.00 11 1 -0.05 -0.05 0.01 0.13 0.12 -0.02 -0.17 -0.16 0.04 12 1 0.00 0.04 0.02 0.00 -0.02 -0.02 -0.01 -0.22 -0.13 13 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 14 1 -0.02 0.01 0.00 -0.10 0.05 0.05 -0.02 0.01 0.01 15 1 0.13 0.06 -0.02 -0.23 -0.15 0.08 0.06 0.04 -0.01 16 1 0.67 -0.25 0.57 -0.33 -0.45 0.34 0.01 -0.05 0.01 17 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 18 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.9354 1313.9433 1330.9094 Red. masses -- 2.2281 2.4734 1.1607 Frc consts -- 2.2595 2.5159 1.2114 IR Inten -- 16.0942 0.9789 18.0891 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 0.01 -0.09 -0.06 0.08 0.03 0.04 -0.03 2 6 -0.05 0.01 0.03 0.18 -0.03 -0.14 -0.04 -0.03 0.01 3 6 -0.01 -0.03 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 4 6 0.03 0.02 -0.08 -0.02 -0.08 -0.04 -0.02 -0.02 0.01 5 6 -0.05 -0.04 0.18 -0.01 -0.02 0.04 0.00 0.01 -0.01 6 6 -0.02 0.20 -0.07 0.00 0.06 -0.02 0.00 -0.02 0.01 7 1 0.11 0.04 -0.07 -0.15 -0.07 0.03 -0.05 -0.07 0.04 8 1 0.21 -0.12 -0.56 0.07 -0.06 -0.27 -0.01 0.00 0.01 9 1 0.19 -0.60 -0.12 -0.02 0.04 -0.01 0.01 -0.03 0.01 10 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 -0.01 11 1 0.10 0.08 -0.03 -0.13 -0.10 0.03 0.38 0.28 -0.11 12 1 0.00 0.20 0.13 0.03 -0.40 -0.24 -0.05 0.43 0.28 13 6 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 0.00 -0.03 14 1 0.05 -0.04 -0.07 -0.38 0.26 0.40 -0.29 0.23 0.33 15 1 0.06 0.04 -0.01 -0.24 -0.17 0.06 -0.37 -0.29 0.07 16 1 0.05 0.00 -0.03 -0.13 -0.15 0.02 0.06 0.04 -0.02 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.7621 1733.8177 1786.9924 Red. masses -- 1.4581 8.5792 9.7658 Frc consts -- 1.5675 15.1951 18.3739 IR Inten -- 40.4882 6.4444 6.4004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.04 0.03 -0.04 -0.03 0.02 2 6 0.07 -0.06 -0.08 0.00 -0.01 -0.01 0.29 0.57 0.12 3 6 -0.01 0.10 0.07 0.00 0.01 0.00 -0.20 -0.07 0.09 4 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 -0.22 0.37 0.40 0.00 0.01 0.00 6 6 0.00 -0.01 0.01 0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 -0.14 -0.11 0.06 0.02 0.16 -0.17 0.09 0.07 -0.03 8 1 0.00 0.00 0.00 -0.03 0.30 -0.12 0.00 0.01 0.00 9 1 -0.02 0.04 0.01 0.05 0.11 -0.29 0.00 0.01 0.01 10 6 -0.04 -0.06 0.00 0.00 0.01 0.00 -0.23 -0.46 -0.11 11 1 0.43 0.31 -0.12 0.00 0.01 0.00 0.12 -0.19 -0.18 12 1 -0.06 0.32 0.21 0.00 -0.01 0.00 -0.24 -0.08 0.12 13 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.17 0.02 -0.10 14 1 0.22 -0.20 -0.26 0.00 0.00 0.00 0.06 0.09 0.01 15 1 0.42 0.33 -0.08 0.00 0.00 0.00 0.01 -0.10 -0.07 16 1 -0.13 -0.10 0.03 0.02 0.17 -0.15 -0.02 -0.03 -0.01 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 16 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 -- 1801.6411 2704.8026 2721.0810 Red. masses -- 9.9047 1.0676 1.0720 Frc consts -- 18.9420 4.6017 4.6767 IR Inten -- 0.4377 55.3663 25.6525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 2 6 0.05 0.23 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.56 0.02 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.02 0.05 0.01 -0.01 0.03 0.03 -0.34 0.60 0.60 8 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.09 10 6 -0.07 -0.15 -0.04 0.00 0.00 0.00 -0.02 0.01 0.02 11 1 0.00 -0.08 -0.05 0.00 0.00 0.00 0.09 -0.18 -0.16 12 1 -0.07 -0.02 0.04 0.00 0.00 0.00 0.20 0.08 -0.09 13 6 -0.45 -0.04 0.26 0.00 0.01 0.00 0.00 0.01 0.00 14 1 -0.16 -0.23 -0.02 -0.04 -0.04 0.00 -0.07 -0.09 0.00 15 1 -0.11 0.19 0.18 0.03 -0.06 -0.06 0.03 -0.06 -0.06 16 1 0.09 0.05 -0.03 -0.34 0.69 0.62 0.02 -0.04 -0.03 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2722.4119 2728.7354 2759.0374 Red. masses -- 1.0935 1.0924 1.0720 Frc consts -- 4.7752 4.7926 4.8080 IR Inten -- 86.3308 82.9150 99.9590 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 7 1 -0.07 0.13 0.13 0.12 -0.22 -0.22 -0.03 0.06 0.05 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.08 0.48 -0.10 9 1 0.01 0.00 -0.02 -0.01 -0.01 0.04 -0.24 -0.14 0.81 10 6 0.01 0.00 0.00 -0.06 0.01 0.05 0.00 0.00 0.00 11 1 -0.02 0.04 0.03 0.20 -0.44 -0.38 0.00 0.00 0.00 12 1 -0.07 -0.03 0.03 0.59 0.25 -0.27 -0.02 -0.01 0.01 13 6 -0.02 -0.08 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.47 0.55 0.02 0.07 0.08 0.00 0.00 0.00 0.00 15 1 -0.25 0.42 0.42 -0.04 0.07 0.07 0.00 0.00 0.00 16 1 -0.03 0.07 0.06 -0.01 0.02 0.01 0.00 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2773.2306 2780.0079 2788.9900 Red. masses -- 1.0820 1.0556 1.0549 Frc consts -- 4.9026 4.8066 4.8346 IR Inten -- 157.9505 171.2784 123.3026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 6 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.04 -0.04 0.00 0.00 0.00 -0.02 0.03 0.03 8 1 -0.13 0.83 -0.17 0.01 -0.08 0.02 0.01 -0.07 0.01 9 1 0.14 0.08 -0.46 -0.01 -0.01 0.04 -0.02 -0.01 0.06 10 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.02 -0.05 -0.01 11 1 -0.01 0.02 0.02 0.12 -0.21 -0.20 -0.25 0.45 0.42 12 1 0.03 0.01 -0.02 -0.24 -0.08 0.12 0.52 0.19 -0.26 13 6 -0.01 0.00 0.00 -0.05 0.00 0.03 -0.02 0.00 0.01 14 1 0.05 0.07 0.01 0.36 0.47 0.04 0.17 0.22 0.02 15 1 0.03 -0.06 -0.06 0.23 -0.47 -0.43 0.10 -0.21 -0.19 16 1 -0.02 0.04 0.03 0.01 -0.02 -0.02 0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 1325.632741611.824521869.06036 X 0.99544 0.07186 -0.06267 Y -0.06879 0.99638 0.04986 Z 0.06603 -0.04533 0.99679 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06534 0.05374 0.04634 Rotational constants (GHZ): 1.36142 1.11969 0.96559 Zero-point vibrational energy 353133.0 (Joules/Mol) 84.40082 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.52 161.84 256.62 326.68 422.88 (Kelvin) 436.38 497.53 523.78 565.63 641.95 677.82 738.36 809.05 884.48 891.32 906.90 1003.85 1080.96 1181.51 1205.24 1243.26 1341.91 1365.17 1390.32 1481.95 1491.85 1500.19 1525.97 1544.18 1569.74 1609.00 1648.35 1720.69 1725.64 1762.76 1810.91 1887.58 1890.47 1914.88 1943.44 2494.57 2571.08 2592.16 3891.60 3915.02 3916.94 3926.04 3969.63 3990.06 3999.81 4012.73 Zero-point correction= 0.134501 (Hartree/Particle) Thermal correction to Energy= 0.144079 Thermal correction to Enthalpy= 0.145024 Thermal correction to Gibbs Free Energy= 0.099722 Sum of electronic and zero-point Energies= 0.102154 Sum of electronic and thermal Energies= 0.111732 Sum of electronic and thermal Enthalpies= 0.112676 Sum of electronic and thermal Free Energies= 0.067375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.411 37.957 95.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.769 Vibrational 88.634 31.995 24.310 Vibration 1 0.596 1.974 4.522 Vibration 2 0.607 1.939 3.226 Vibration 3 0.629 1.869 2.346 Vibration 4 0.651 1.800 1.902 Vibration 5 0.689 1.685 1.451 Vibration 6 0.695 1.667 1.399 Vibration 7 0.724 1.584 1.185 Vibration 8 0.738 1.546 1.105 Vibration 9 0.760 1.485 0.988 Vibration 10 0.805 1.369 0.807 Vibration 11 0.828 1.314 0.734 Vibration 12 0.868 1.221 0.626 Vibration 13 0.918 1.113 0.519 Vibration 14 0.974 1.001 0.425 Vibration 15 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.135187D-45 -45.869064 -105.617422 Total V=0 0.993331D+16 15.997094 36.834671 Vib (Bot) 0.220746D-59 -59.656106 -137.363261 Vib (Bot) 1 0.355828D+01 0.551240 1.269277 Vib (Bot) 2 0.181988D+01 0.260043 0.598770 Vib (Bot) 3 0.112674D+01 0.051822 0.119324 Vib (Bot) 4 0.868568D+00 -0.061196 -0.140909 Vib (Bot) 5 0.649240D+00 -0.187595 -0.431953 Vib (Bot) 6 0.625855D+00 -0.203526 -0.468637 Vib (Bot) 7 0.534988D+00 -0.271656 -0.625511 Vib (Bot) 8 0.502124D+00 -0.299189 -0.688908 Vib (Bot) 9 0.455643D+00 -0.341375 -0.786045 Vib (Bot) 10 0.385534D+00 -0.413937 -0.953125 Vib (Bot) 11 0.357700D+00 -0.446481 -1.028059 Vib (Bot) 12 0.316496D+00 -0.499632 -1.150446 Vib (Bot) 13 0.275771D+00 -0.559451 -1.288184 Vib (Bot) 14 0.239207D+00 -0.621226 -1.430426 Vib (Bot) 15 0.236187D+00 -0.626744 -1.443132 Vib (V=0) 0.162200D+03 2.210051 5.088832 Vib (V=0) 1 0.409324D+01 0.612067 1.409336 Vib (V=0) 2 0.238732D+01 0.377910 0.870170 Vib (V=0) 3 0.173269D+01 0.238722 0.549677 Vib (V=0) 4 0.150220D+01 0.176729 0.406933 Vib (V=0) 5 0.131946D+01 0.120396 0.277222 Vib (V=0) 6 0.130106D+01 0.114297 0.263178 Vib (V=0) 7 0.123227D+01 0.090704 0.208854 Vib (V=0) 8 0.120861D+01 0.082286 0.189471 Vib (V=0) 9 0.117647D+01 0.070581 0.162518 Vib (V=0) 10 0.113138D+01 0.053607 0.123435 Vib (V=0) 11 0.111478D+01 0.047188 0.108654 Vib (V=0) 12 0.109175D+01 0.038124 0.087783 Vib (V=0) 13 0.107101D+01 0.029793 0.068600 Vib (V=0) 14 0.105427D+01 0.022954 0.052853 Vib (V=0) 15 0.105298D+01 0.022419 0.051622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715366D+06 5.854529 13.480550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089636 0.000274341 -0.000318602 2 6 0.000763664 0.001055300 0.000571958 3 6 0.000556978 0.000315334 -0.000093165 4 6 0.000080286 -0.000227645 -0.000159385 5 6 -0.000295889 0.000381204 0.000840512 6 6 0.000570436 -0.000686445 -0.000550642 7 1 -0.000043186 0.000059270 0.000140051 8 1 -0.000064433 0.000001019 -0.000022660 9 1 -0.000078817 -0.000169596 0.000202503 10 6 -0.000431932 -0.000952055 -0.000501650 11 1 -0.000053738 -0.000149117 0.000018593 12 1 -0.000122764 -0.000065091 0.000056268 13 6 -0.000146910 0.000163909 0.000102345 14 1 -0.000189685 -0.000272891 -0.000141751 15 1 -0.000091895 -0.000013758 0.000062835 16 1 -0.000053948 0.000085479 0.000041636 17 8 -0.000033248 0.000071272 -0.000057399 18 16 -0.000347145 0.000728190 -0.000368149 19 8 0.000071864 -0.000598721 0.000176703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055300 RMS 0.000366414 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 --- 0.00055 0.00387 0.00670 0.00887 0.01129 Eigenvalues --- 0.01178 0.01292 0.01632 0.01859 0.03185 Eigenvalues --- 0.04239 0.04359 0.04695 0.04738 0.05064 Eigenvalues --- 0.05976 0.06462 0.06664 0.08398 0.09037 Eigenvalues --- 0.09920 0.10370 0.11217 0.11666 0.13913 Eigenvalues --- 0.14308 0.17163 0.18461 0.19844 0.21453 Eigenvalues --- 0.24749 0.28692 0.31883 0.32871 0.35671 Eigenvalues --- 0.38345 0.44353 0.49205 0.56381 0.58742 Eigenvalues --- 0.59352 0.62038 0.62164 0.70411 0.72176 Eigenvalues --- 0.76905 0.78695 0.95534 1.42432 1.49836 Eigenvalues --- 1.51966 Angle between quadratic step and forces= 86.29 degrees. Linear search not attempted -- first point. TrRot= 0.000277 0.000345 -0.000521 -0.431976 -0.001024 0.431846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.71686 -0.00009 0.00000 -0.00468 -0.00446 -2.72132 Y1 -0.45281 0.00027 0.00000 0.00243 0.00312 -0.44969 Z1 0.00000 -0.00032 0.00000 -0.00331 -0.00617 -0.00617 X2 -0.40406 0.00076 0.00000 0.00470 0.00608 -0.39799 Y2 0.82401 0.00106 0.00000 -0.00315 -0.00321 0.82080 Z2 -1.07585 0.00057 0.00000 0.00819 0.00694 -1.06891 X3 0.78745 0.00056 0.00000 -0.00124 0.00186 0.78931 Y3 -0.67464 0.00032 0.00000 0.00239 0.00129 -0.67335 Z3 -3.12594 -0.00009 0.00000 0.00079 0.00129 -3.12465 X4 -0.64544 0.00008 0.00000 0.00639 0.00967 -0.63577 Y4 -3.11650 -0.00023 0.00000 -0.00542 -0.00656 -3.12306 Z4 -3.67563 -0.00016 0.00000 0.01068 0.01091 -3.66472 X5 -1.05049 -0.00030 0.00000 0.00029 0.00109 -1.04940 Y5 -4.51048 0.00038 0.00000 0.00067 0.00064 -4.50984 Z5 -1.20958 0.00084 0.00000 0.01348 0.01392 -1.19566 X6 -2.14558 0.00057 0.00000 -0.00741 -0.00813 -2.15371 Y6 -3.14214 -0.00069 0.00000 0.00269 0.00359 -3.13855 Z6 0.62702 -0.00055 0.00000 0.00546 0.00428 0.63130 X7 -3.58620 -0.00004 0.00000 -0.01040 -0.01148 -3.59769 Y7 0.61843 0.00006 0.00000 0.00521 0.00669 0.62512 Z7 1.56554 0.00014 0.00000 -0.00770 -0.01183 1.55370 X8 -0.49633 -0.00006 0.00000 -0.00108 -0.00066 -0.49699 Y8 -6.46902 0.00000 0.00000 0.00052 0.00048 -6.46854 Z8 -1.07586 -0.00002 0.00000 0.01802 0.01981 -1.05606 X9 -2.62024 -0.00008 0.00000 -0.01657 -0.01911 -2.63935 Y9 -3.83643 -0.00017 0.00000 0.00528 0.00704 -3.82939 Z9 2.49189 0.00020 0.00000 0.00510 0.00376 2.49566 X10 0.42361 -0.00043 0.00000 0.01001 0.01090 0.43451 Y10 3.06388 -0.00095 0.00000 -0.01266 -0.01247 3.05140 Z10 -0.25434 -0.00050 0.00000 0.02296 0.02153 -0.23281 X11 -0.48328 -0.00005 0.00000 0.00949 0.00913 -0.47416 Y11 4.13099 -0.00015 0.00000 -0.02173 -0.02078 4.11021 Z11 1.22970 0.00002 0.00000 0.02945 0.02672 1.25643 X12 2.05538 -0.00012 0.00000 0.01492 0.01665 2.07202 Y12 4.01332 -0.00007 0.00000 -0.01262 -0.01297 4.00035 Z12 -1.03459 0.00006 0.00000 0.03480 0.03449 -1.00011 X13 2.87607 -0.00015 0.00000 -0.02240 -0.01802 2.85804 Y13 -0.03398 0.00016 0.00000 0.01673 0.01481 -0.01917 Z13 -4.38228 0.00010 0.00000 -0.02600 -0.02386 -4.40614 X14 3.92272 -0.00019 0.00000 -0.03240 -0.02812 3.89460 Y14 1.68642 -0.00027 0.00000 0.02535 0.02344 1.70987 Z14 -4.01967 -0.00014 0.00000 -0.04596 -0.04359 -4.06326 X15 3.68774 -0.00009 0.00000 -0.03317 -0.02754 3.66020 Y15 -1.16300 -0.00001 0.00000 0.01781 0.01515 -1.14786 Z15 -5.87881 0.00006 0.00000 -0.03275 -0.02938 -5.90819 X16 0.18176 -0.00005 0.00000 0.01109 0.01564 0.19740 Y16 -4.27621 0.00009 0.00000 -0.00880 -0.01071 -4.28692 Z16 -5.21195 0.00004 0.00000 0.01647 0.01797 -5.19399 X17 -3.11711 -0.00003 0.00000 0.00726 0.01153 -3.10558 Y17 -2.47352 0.00007 0.00000 -0.01067 -0.01190 -2.48543 Z17 -4.63465 -0.00006 0.00000 0.00255 0.00020 -4.63445 X18 -4.95546 -0.00035 0.00000 0.00607 0.00884 -4.94662 Y18 -0.62476 0.00073 0.00000 0.00366 0.00346 -0.62130 Z18 -2.75077 -0.00037 0.00000 -0.01275 -0.01761 -2.76837 X19 -5.18328 0.00007 0.00000 0.02211 0.02617 -5.15711 Y19 1.92377 -0.00060 0.00000 -0.00049 -0.00110 1.92267 Z19 -3.76546 0.00018 0.00000 -0.02323 -0.02938 -3.79484 Item Value Threshold Converged? 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 08:49:47 2016.