Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3316. 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 18-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimising the Reactants and Products\hexadiene_anti_B3LYP_6-31G (d)_frequency.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99927 0.20314 -0.15033 H 3.0372 1.28934 -0.21012 H 3.92243 -0.32674 -0.36993 C 1.87946 -0.44093 0.18049 H 1.89034 -1.53181 0.22568 C 0.56029 0.21211 0.49019 H 0.24376 -0.05366 1.50928 H 0.67323 1.30408 0.47053 C -0.56029 -0.21211 -0.49019 H -0.67323 -1.30408 -0.47053 H -0.24376 0.05366 -1.50928 C -1.87946 0.44093 -0.18049 H -1.89034 1.53181 -0.22568 C -2.99927 -0.20314 0.15033 H -3.0372 -1.28934 0.21011 H -3.92243 0.32674 0.36993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999266 0.203141 -0.150334 2 1 0 3.037196 1.289342 -0.210119 3 1 0 3.922426 -0.326742 -0.369931 4 6 0 1.879463 -0.440931 0.180489 5 1 0 1.890342 -1.531809 0.225683 6 6 0 0.560287 0.212109 0.490193 7 1 0 0.243756 -0.053659 1.509282 8 1 0 0.673231 1.304080 0.470532 9 6 0 -0.560286 -0.212109 -0.490190 10 1 0 -0.673230 -1.304080 -0.470529 11 1 0 -0.243755 0.053659 -1.509279 12 6 0 -1.879462 0.440931 -0.180488 13 1 0 -1.890341 1.531810 -0.225677 14 6 0 -2.999267 -0.203141 0.150329 15 1 0 -3.037197 -1.289342 0.210113 16 1 0 -3.922427 0.326742 0.369929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086841 1.849568 0.000000 4 C 1.333504 2.118198 2.118892 0.000000 5 H 2.093121 3.076376 2.436454 1.091869 0.000000 6 C 2.521701 2.790331 3.512002 1.504195 2.209132 7 H 3.226935 3.544474 4.139883 2.142710 2.558085 8 H 2.647260 2.460048 3.731385 2.141071 3.095736 9 C 3.599771 3.908282 4.485790 2.540579 2.873963 10 H 3.982646 4.534414 4.699507 2.772200 2.666172 11 H 3.519413 3.738899 4.335884 2.758258 3.174614 12 C 4.884613 4.989409 5.855521 3.877822 4.274120 13 H 5.067475 4.933524 6.104367 4.274120 4.887029 14 C 6.019790 6.228669 6.942319 4.884615 5.067476 15 H 6.228669 6.612447 7.049780 4.989411 4.933525 16 H 6.942319 7.049780 7.906716 5.855521 6.104367 6 7 8 9 10 6 C 0.000000 7 H 1.099713 0.000000 8 H 1.097972 1.762642 0.000000 9 C 1.548158 2.160898 2.177930 0.000000 10 H 2.177930 2.514770 3.082377 1.097972 0.000000 11 H 2.160898 3.059559 2.514770 1.099713 1.762642 12 C 2.540580 2.758261 2.772200 1.504195 2.141070 13 H 2.873962 3.174613 2.666171 2.209133 3.095736 14 C 3.599773 3.519418 3.982648 2.521701 2.647259 15 H 3.908285 3.738905 4.534416 2.790330 2.460046 16 H 4.485791 4.335887 4.699509 3.512002 3.731384 11 12 13 14 15 11 H 0.000000 12 C 2.142710 0.000000 13 H 2.558087 1.091869 0.000000 14 C 3.226933 1.333504 2.093120 0.000000 15 H 3.544472 2.118198 3.076376 1.088506 0.000000 16 H 4.139882 2.118892 2.436454 1.086841 1.849568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999266 0.203141 -0.150334 2 1 0 3.037196 1.289342 -0.210119 3 1 0 3.922426 -0.326742 -0.369931 4 6 0 1.879463 -0.440931 0.180489 5 1 0 1.890342 -1.531809 0.225683 6 6 0 0.560287 0.212109 0.490193 7 1 0 0.243756 -0.053659 1.509282 8 1 0 0.673231 1.304080 0.470532 9 6 0 -0.560286 -0.212109 -0.490190 10 1 0 -0.673230 -1.304080 -0.470529 11 1 0 -0.243755 0.053659 -1.509279 12 6 0 -1.879462 0.440931 -0.180488 13 1 0 -1.890341 1.531810 -0.225677 14 6 0 -2.999267 -0.203141 0.150329 15 1 0 -3.037197 -1.289342 0.210113 16 1 0 -3.922427 0.326742 0.369929 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778085 1.3346985 1.3142985 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4834390434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611711664 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575916. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.86D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.30D-08 4.21D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.59D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 259 with 51 vectors. Isotropic polarizability for W= 0.000000 63.29 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15794 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76286 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17504 1.18907 1.30463 1.30963 1.33676 Alpha virt. eigenvalues -- 1.37829 1.47355 1.48767 1.60923 1.62169 Alpha virt. eigenvalues -- 1.67720 1.71129 1.75442 1.85541 1.90203 Alpha virt. eigenvalues -- 1.91171 1.94113 1.98929 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23354 2.25379 Alpha virt. eigenvalues -- 2.34891 2.35734 2.41828 2.46362 2.51937 Alpha virt. eigenvalues -- 2.59873 2.61719 2.78460 2.78808 2.85135 Alpha virt. eigenvalues -- 2.93633 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007048 0.368720 0.365375 0.685003 -0.047491 -0.032352 2 H 0.368720 0.574892 -0.043779 -0.035268 0.006120 -0.012404 3 H 0.365375 -0.043779 0.568447 -0.024693 -0.008205 0.004904 4 C 0.685003 -0.035268 -0.024693 4.770345 0.367102 0.388350 5 H -0.047491 0.006120 -0.008205 0.367102 0.610168 -0.056902 6 C -0.032352 -0.012404 0.004904 0.388350 -0.056902 5.054555 7 H 0.000818 0.000154 -0.000207 -0.032398 -0.001956 0.363114 8 H -0.006769 0.007085 0.000054 -0.037931 0.005400 0.367800 9 C -0.001593 0.000191 -0.000103 -0.041027 -0.002107 0.351914 10 H 0.000082 0.000020 0.000005 -0.002063 0.004042 -0.038444 11 H 0.001650 0.000066 -0.000051 0.000499 -0.000168 -0.043985 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041027 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001593 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000818 -0.006769 -0.001593 0.000082 0.001650 -0.000045 2 H 0.000154 0.007085 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032398 -0.037931 -0.041027 -0.002063 0.000499 0.003959 5 H -0.001956 0.005400 -0.002107 0.004042 -0.000168 0.000030 6 C 0.363114 0.367800 0.351914 -0.038444 -0.043985 -0.041027 7 H 0.596248 -0.035502 -0.043985 -0.004589 0.006297 0.000499 8 H -0.035502 0.597681 -0.038444 0.005349 -0.004589 -0.002063 9 C -0.043985 -0.038444 5.054555 0.367800 0.363114 0.388350 10 H -0.004589 0.005349 0.367800 0.597681 -0.035502 -0.037931 11 H 0.006297 -0.004589 0.363114 -0.035502 0.596248 -0.032398 12 C 0.000499 -0.002063 0.388350 -0.037931 -0.032398 4.770345 13 H -0.000168 0.004042 -0.056902 0.005400 -0.001956 0.367102 14 C 0.001650 0.000082 -0.032352 -0.006769 0.000818 0.685003 15 H 0.000066 0.000020 -0.012404 0.007085 0.000154 -0.035268 16 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024693 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001593 0.000191 -0.000103 7 H -0.000168 0.001650 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056902 -0.032352 -0.012404 0.004904 10 H 0.005400 -0.006769 0.007085 0.000054 11 H -0.001956 0.000818 0.000154 -0.000207 12 C 0.367102 0.685003 -0.035268 -0.024693 13 H 0.610168 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007049 0.368720 0.365375 15 H 0.006120 0.368720 0.574892 -0.043779 16 H -0.008205 0.365375 -0.043779 0.568447 Mulliken charges: 1 1 C -0.340444 2 H 0.134211 3 H 0.138251 4 C -0.041857 5 H 0.123963 6 C -0.301911 7 H 0.150010 8 H 0.137778 9 C -0.301911 10 H 0.137778 11 H 0.150010 12 C -0.041857 13 H 0.123963 14 C -0.340444 15 H 0.134211 16 H 0.138251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067983 4 C 0.082106 6 C -0.014123 9 C -0.014123 12 C 0.082106 14 C -0.067983 APT charges: 1 1 C -0.106855 2 H 0.017966 3 H 0.013840 4 C 0.069890 5 H -0.013633 6 C 0.103744 7 H -0.043768 8 H -0.041183 9 C 0.103744 10 H -0.041183 11 H -0.043768 12 C 0.069890 13 H -0.013633 14 C -0.106855 15 H 0.017966 16 H 0.013840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075049 4 C 0.056257 6 C 0.018792 9 C 0.018792 12 C 0.056257 14 C -0.075050 Electronic spatial extent (au): = 926.3091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3825 YY= -35.8018 ZZ= -40.5338 XY= -0.1568 XZ= -1.1416 YZ= -0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4375 ZZ= -2.2944 XY= -0.1568 XZ= -1.1416 YZ= -0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5838 YYYY= -100.4455 ZZZZ= -83.7551 XXXY= -8.2901 XXXZ= -27.2982 YYYX= 1.2009 YYYZ= -0.9521 ZZZX= 0.3432 ZZZY= -0.9018 XXYY= -187.1113 XXZZ= -215.9196 YYZZ= -33.4063 XXYZ= -0.2068 YYXZ= -0.4440 ZZXY= -0.0971 N-N= 2.114834390434D+02 E-N=-9.649334325404D+02 KE= 2.322230594720D+02 Exact polarizability: 93.188 7.738 58.613 -10.104 -2.603 38.074 Approx polarizability: 117.309 18.326 87.026 -17.270 -6.648 54.749 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 --- -0.0012 -0.0007 -0.0006 2.0491 2.8906 10.2116 Low frequencies --- 73.7565 80.6908 120.9556 Diagonal vibrational polarizability: 1.5863060 0.9515438 3.7868134 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 -- 73.7565 80.6908 120.9553 Red. masses -- 2.7058 2.6832 2.4753 Frc consts -- 0.0087 0.0103 0.0213 IR Inten -- 0.0176 0.1198 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.21 -0.04 0.18 -0.03 -0.13 0.01 -0.10 2 1 0.10 0.04 0.45 -0.19 0.19 0.09 -0.23 0.01 -0.27 3 1 0.07 0.04 0.25 0.02 0.32 -0.13 -0.11 0.06 -0.13 4 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 -0.03 -0.03 0.13 5 1 -0.06 -0.01 -0.32 0.19 -0.01 -0.16 0.06 -0.02 0.29 6 6 -0.04 -0.03 -0.12 -0.01 -0.18 0.07 -0.06 -0.08 0.11 7 1 -0.05 -0.04 -0.13 0.05 -0.30 0.06 -0.19 -0.25 0.02 8 1 -0.05 -0.02 -0.10 -0.11 -0.17 0.17 -0.06 -0.08 0.29 9 6 -0.04 -0.03 -0.12 -0.01 -0.18 0.07 0.06 0.08 -0.11 10 1 -0.05 -0.02 -0.10 -0.11 -0.17 0.17 0.06 0.08 -0.29 11 1 -0.05 -0.04 -0.13 0.05 -0.30 0.06 0.19 0.25 -0.02 12 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 0.03 0.03 -0.13 13 1 -0.06 -0.01 -0.32 0.19 -0.01 -0.16 -0.06 0.02 -0.29 14 6 0.05 0.03 0.21 -0.04 0.18 -0.03 0.13 -0.01 0.10 15 1 0.10 0.04 0.45 -0.19 0.19 0.09 0.23 -0.01 0.27 16 1 0.07 0.04 0.25 0.02 0.32 -0.13 0.11 -0.06 0.13 4 5 6 A A A Frequencies -- 220.5308 348.9122 394.8049 Red. masses -- 1.7676 2.4939 1.9835 Frc consts -- 0.0506 0.1789 0.1822 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 0.16 0.00 -0.02 0.08 -0.05 -0.03 2 1 -0.17 0.04 -0.27 0.11 -0.01 -0.28 0.38 -0.06 0.01 3 1 0.08 0.12 0.26 0.21 0.01 0.18 -0.08 -0.30 -0.12 4 6 0.04 -0.01 0.10 0.17 -0.01 0.04 -0.02 0.15 0.01 5 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 0.14 -0.10 6 6 -0.02 -0.05 -0.13 0.07 -0.09 0.00 -0.06 0.04 0.08 7 1 -0.10 0.04 -0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 8 1 -0.03 -0.04 -0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 9 6 -0.02 -0.05 -0.13 -0.07 0.09 0.00 0.06 -0.04 -0.08 10 1 -0.03 -0.04 -0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 11 1 -0.10 0.04 -0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 12 6 0.04 -0.01 0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.01 13 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 -0.14 0.10 14 6 -0.01 0.05 0.03 -0.16 0.00 0.02 -0.08 0.05 0.03 15 1 -0.17 0.04 -0.27 -0.11 0.01 0.28 -0.38 0.06 -0.01 16 1 0.08 0.12 0.26 -0.21 -0.01 -0.18 0.08 0.30 0.12 7 8 9 A A A Frequencies -- 462.3631 625.9090 669.5538 Red. masses -- 1.9626 1.5558 1.4830 Frc consts -- 0.2472 0.3591 0.3917 IR Inten -- 2.9007 0.0000 19.9745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 2 1 -0.33 0.04 0.18 -0.06 -0.03 -0.31 -0.14 -0.02 -0.28 3 1 0.00 0.26 -0.11 0.05 -0.05 0.49 0.13 0.05 0.47 4 6 0.00 -0.13 0.00 -0.08 0.03 -0.11 -0.04 -0.02 -0.12 5 1 -0.04 -0.13 -0.09 -0.03 0.05 0.23 0.01 0.00 0.21 6 6 0.10 0.06 -0.01 -0.03 -0.01 -0.04 0.03 0.03 0.05 7 1 0.06 0.28 0.03 0.09 -0.19 -0.05 0.18 -0.13 0.05 8 1 0.30 0.04 -0.19 -0.11 0.00 0.11 0.06 0.03 0.20 9 6 0.10 0.06 -0.01 0.03 0.01 0.04 0.03 0.03 0.05 10 1 0.30 0.04 -0.19 0.11 0.00 -0.11 0.06 0.03 0.20 11 1 0.06 0.28 0.03 -0.09 0.19 0.05 0.18 -0.13 0.05 12 6 0.00 -0.13 0.00 0.08 -0.03 0.11 -0.04 -0.02 -0.12 13 1 -0.04 -0.13 -0.09 0.03 -0.05 -0.23 0.01 0.00 0.21 14 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 15 1 -0.33 0.04 0.18 0.06 0.03 0.31 -0.14 -0.02 -0.28 16 1 0.00 0.26 -0.11 -0.05 0.05 -0.49 0.13 0.05 0.47 10 11 12 A A A Frequencies -- 788.3261 938.4129 938.5755 Red. masses -- 1.2179 2.0383 1.3489 Frc consts -- 0.4459 1.0576 0.7001 IR Inten -- 4.0572 9.4985 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 0.01 0.02 0.11 2 1 -0.10 -0.01 0.05 0.32 0.02 0.13 -0.02 -0.01 -0.46 3 1 0.00 0.06 -0.10 -0.26 -0.34 0.28 -0.21 -0.12 -0.45 4 6 0.01 -0.01 0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 5 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 0.06 0.01 0.00 6 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 0.01 -0.03 -0.02 7 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 0.02 0.01 -0.01 8 1 0.05 0.05 0.45 0.17 -0.07 -0.04 0.05 -0.03 -0.04 9 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 -0.01 0.03 0.02 10 1 0.05 0.05 0.45 0.17 -0.07 -0.04 -0.05 0.03 0.04 11 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 -0.02 -0.01 0.01 12 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 13 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 -0.06 -0.01 0.00 14 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.02 -0.11 15 1 -0.10 -0.01 0.05 0.32 0.02 0.13 0.02 0.01 0.46 16 1 0.00 0.06 -0.10 -0.26 -0.34 0.28 0.21 0.12 0.45 13 14 15 A A A Frequencies -- 940.0660 941.8867 1002.6014 Red. masses -- 1.4058 1.4224 1.8471 Frc consts -- 0.7319 0.7435 1.0940 IR Inten -- 64.1977 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.12 0.06 -0.05 0.03 0.06 0.01 0.00 2 1 0.04 0.02 0.47 -0.38 -0.03 -0.07 -0.02 0.00 -0.24 3 1 0.21 0.13 0.43 0.21 0.31 -0.19 0.14 0.07 0.15 4 6 0.03 -0.02 0.03 0.02 -0.02 -0.03 0.02 -0.05 -0.05 5 1 -0.02 -0.02 -0.01 -0.23 -0.02 0.07 0.14 -0.06 -0.21 6 6 -0.04 0.02 0.01 0.00 0.10 0.04 -0.15 -0.02 0.08 7 1 -0.06 0.02 0.00 0.03 -0.11 0.00 -0.38 0.30 0.09 8 1 -0.05 0.02 0.02 -0.19 0.12 0.18 -0.03 -0.04 -0.22 9 6 -0.04 0.02 0.01 0.00 -0.10 -0.04 0.15 0.02 -0.08 10 1 -0.05 0.02 0.02 0.19 -0.12 -0.18 0.03 0.04 0.22 11 1 -0.06 0.02 0.00 -0.03 0.11 0.00 0.38 -0.30 -0.09 12 6 0.03 -0.02 0.03 -0.02 0.02 0.03 -0.02 0.05 0.05 13 1 -0.02 -0.02 -0.01 0.23 0.02 -0.07 -0.14 0.06 0.21 14 6 0.00 -0.02 -0.12 -0.06 0.05 -0.03 -0.06 -0.01 0.00 15 1 0.04 0.02 0.47 0.38 0.03 0.07 0.02 0.00 0.24 16 1 0.21 0.13 0.43 -0.21 -0.31 0.19 -0.14 -0.07 -0.15 16 17 18 A A A Frequencies -- 1033.7168 1035.9000 1042.7602 Red. masses -- 2.4919 1.0884 1.3222 Frc consts -- 1.5689 0.6881 0.8471 IR Inten -- 0.0000 19.6490 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 0.01 -0.01 0.01 0.01 0.01 2 1 0.02 0.00 -0.27 -0.01 -0.01 -0.34 0.10 0.02 0.27 3 1 -0.03 -0.09 0.26 0.03 -0.03 0.24 -0.05 -0.02 -0.18 4 6 -0.02 0.01 -0.02 0.02 -0.01 0.05 -0.02 -0.01 -0.09 5 1 -0.04 0.00 -0.22 -0.05 -0.04 -0.54 0.20 0.02 0.55 6 6 0.15 0.07 0.20 -0.01 0.00 0.01 0.00 0.01 0.07 7 1 0.15 0.17 0.22 -0.11 0.05 -0.01 -0.03 0.09 0.08 8 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.05 0.00 -0.06 9 6 -0.15 -0.07 -0.20 -0.01 0.00 0.01 0.00 -0.01 -0.07 10 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 0.00 0.06 11 1 -0.15 -0.17 -0.22 -0.11 0.05 -0.01 0.03 -0.09 -0.08 12 6 0.02 -0.01 0.02 0.02 -0.01 0.05 0.02 0.01 0.09 13 1 0.04 0.00 0.22 -0.05 -0.04 -0.54 -0.20 -0.02 -0.55 14 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 -0.02 0.00 0.27 -0.01 -0.01 -0.34 -0.10 -0.02 -0.27 16 1 0.03 0.09 -0.26 0.03 -0.03 0.24 0.05 0.02 0.18 19 20 21 A A A Frequencies -- 1068.1496 1203.3784 1251.2493 Red. masses -- 1.3459 2.0960 1.4139 Frc consts -- 0.9047 1.7884 1.3042 IR Inten -- 9.5916 0.0000 0.6613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.06 -0.01 -0.04 0.03 0.01 2 1 0.29 0.04 0.01 -0.26 -0.03 0.07 0.14 0.02 -0.02 3 1 -0.13 -0.17 0.00 0.18 0.21 -0.06 -0.13 -0.14 0.01 4 6 0.02 -0.07 -0.04 -0.06 0.13 0.01 0.06 -0.08 0.02 5 1 0.40 -0.07 0.09 -0.29 0.13 0.06 0.07 -0.08 -0.06 6 6 -0.06 0.04 0.02 0.02 -0.15 0.02 -0.03 0.07 -0.03 7 1 -0.30 0.06 -0.05 0.07 0.15 0.11 0.44 -0.11 0.07 8 1 0.27 0.00 0.12 0.24 -0.17 -0.25 -0.43 0.11 0.03 9 6 -0.06 0.04 0.02 -0.02 0.15 -0.02 -0.03 0.07 -0.03 10 1 0.27 0.00 0.12 -0.24 0.17 0.25 -0.43 0.11 0.03 11 1 -0.30 0.06 -0.05 -0.07 -0.15 -0.11 0.44 -0.11 0.07 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.01 0.06 -0.08 0.02 13 1 0.40 -0.07 0.09 0.29 -0.13 -0.06 0.07 -0.08 -0.06 14 6 -0.01 0.05 0.00 -0.05 0.06 0.01 -0.04 0.03 0.01 15 1 0.29 0.04 0.01 0.26 0.03 -0.07 0.14 0.02 -0.02 16 1 -0.13 -0.17 0.00 -0.18 -0.21 0.06 -0.13 -0.14 0.01 22 23 24 A A A Frequencies -- 1289.1933 1323.8332 1339.0417 Red. masses -- 1.2798 1.1072 1.2594 Frc consts -- 1.2532 1.1432 1.3305 IR Inten -- 6.4184 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.02 -0.03 0.01 0.01 0.07 -0.01 2 1 -0.06 -0.02 0.04 -0.14 -0.03 0.04 0.25 0.06 -0.07 3 1 0.05 0.07 -0.07 -0.04 -0.06 0.01 -0.03 -0.02 0.01 4 6 -0.01 0.03 0.03 0.02 0.01 0.01 0.02 -0.06 0.00 5 1 0.18 0.03 -0.07 0.26 0.01 -0.10 -0.53 -0.07 0.13 6 6 -0.08 0.00 -0.04 -0.02 -0.02 0.03 -0.01 -0.04 0.02 7 1 0.45 -0.03 0.12 0.45 0.03 0.19 0.17 0.03 0.10 8 1 0.44 -0.05 0.14 -0.36 0.01 -0.16 -0.23 -0.02 -0.14 9 6 -0.08 0.00 -0.04 0.02 0.02 -0.03 0.01 0.04 -0.02 10 1 0.44 -0.05 0.14 0.36 -0.01 0.16 0.23 0.02 0.14 11 1 0.45 -0.03 0.12 -0.45 -0.03 -0.19 -0.17 -0.03 -0.10 12 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.00 13 1 0.18 0.03 -0.07 -0.26 -0.01 0.10 0.53 0.07 -0.13 14 6 0.01 -0.03 0.00 0.02 0.03 -0.01 -0.01 -0.07 0.01 15 1 -0.06 -0.02 0.04 0.14 0.03 -0.04 -0.25 -0.06 0.07 16 1 0.05 0.07 -0.07 0.04 0.06 -0.01 0.03 0.02 -0.01 25 26 27 A A A Frequencies -- 1343.0238 1383.8571 1473.9210 Red. masses -- 1.2417 1.4073 1.1806 Frc consts -- 1.3196 1.5879 1.5111 IR Inten -- 1.3988 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 2 1 -0.30 -0.06 0.08 0.14 0.01 -0.01 0.39 -0.03 -0.11 3 1 -0.03 -0.06 0.02 0.07 0.11 -0.05 0.22 0.40 -0.08 4 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 5 1 0.55 0.06 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 6 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 7 1 -0.07 0.00 -0.03 0.42 0.01 0.14 0.01 -0.17 -0.05 8 1 -0.20 0.04 -0.03 0.44 -0.02 0.21 -0.09 0.01 -0.19 9 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 10 1 -0.20 0.04 -0.03 -0.44 0.02 -0.21 0.09 -0.01 0.19 11 1 -0.07 0.00 -0.03 -0.42 -0.01 -0.14 -0.01 0.17 0.05 12 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 13 1 0.55 0.06 -0.15 0.00 0.02 -0.01 -0.17 0.01 0.06 14 6 -0.03 -0.07 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 15 1 -0.30 -0.06 0.08 -0.14 -0.01 0.01 -0.39 0.03 0.11 16 1 -0.03 -0.06 0.02 -0.07 -0.11 0.05 -0.22 -0.40 0.08 28 29 30 A A A Frequencies -- 1476.4701 1508.9818 1523.5651 Red. masses -- 1.1822 1.1108 1.1070 Frc consts -- 1.5185 1.4902 1.5140 IR Inten -- 1.4940 0.0000 5.6305 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 1 -0.41 0.03 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 3 1 -0.23 -0.42 0.08 0.07 0.13 -0.03 0.04 0.08 -0.02 4 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 6 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 7 1 -0.01 0.12 0.04 -0.02 0.47 0.09 0.00 0.48 0.10 8 1 0.08 -0.02 0.11 -0.20 0.01 0.44 -0.16 0.00 0.46 9 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 10 1 0.08 -0.02 0.11 0.20 -0.01 -0.44 -0.16 0.00 0.46 11 1 -0.01 0.12 0.04 0.02 -0.47 -0.09 0.00 0.48 0.10 12 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 14 6 0.02 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.41 0.03 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 16 1 -0.23 -0.42 0.08 -0.07 -0.13 0.03 0.04 0.08 -0.02 31 32 33 A A A Frequencies -- 1731.2139 1734.4510 3021.2520 Red. masses -- 4.4487 4.4990 1.0617 Frc consts -- 7.8557 7.9743 5.7101 IR Inten -- 0.0000 18.1422 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 -0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 2 1 -0.31 0.18 0.07 0.30 -0.17 -0.07 0.00 -0.01 0.00 3 1 0.02 -0.32 0.00 -0.02 0.32 -0.01 0.00 0.00 0.00 4 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 5 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 0.02 0.00 6 6 0.04 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 7 1 0.10 -0.03 0.01 -0.07 0.03 0.01 -0.18 -0.16 0.58 8 1 -0.11 0.02 0.02 0.13 -0.02 -0.01 0.04 0.32 -0.02 9 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 10 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 11 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 0.18 0.16 -0.58 12 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 13 1 -0.25 0.13 0.06 -0.26 0.13 0.06 0.00 -0.02 0.00 14 6 -0.23 -0.12 0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 15 1 0.31 -0.18 -0.07 0.30 -0.17 -0.07 0.00 0.01 0.00 16 1 -0.02 0.32 0.00 -0.02 0.32 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3030.8044 3059.6802 3079.7162 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7433 6.0585 6.1617 IR Inten -- 53.5191 0.0000 35.7473 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 6 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 7 1 -0.17 -0.15 0.55 -0.09 -0.07 0.29 0.11 0.09 -0.35 8 1 0.04 0.38 -0.02 -0.06 -0.63 0.01 0.06 0.58 -0.01 9 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 10 1 0.04 0.38 -0.02 0.06 0.63 -0.01 0.06 0.58 -0.01 11 1 -0.17 -0.15 0.55 0.09 0.07 -0.29 0.11 0.09 -0.35 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3134.9419 3136.0326 3154.8674 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2741 6.2784 6.2520 IR Inten -- 0.0000 56.1573 14.7799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 2 1 0.00 0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 0.03 3 1 0.14 -0.08 -0.03 0.14 -0.08 -0.03 -0.34 0.21 0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 5 1 -0.01 0.68 -0.03 -0.01 0.67 -0.03 0.00 0.16 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 8 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 0.01 0.00 11 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 13 1 0.01 -0.68 0.03 -0.01 0.67 -0.03 0.00 0.16 -0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 0.03 16 1 -0.14 0.08 0.03 0.14 -0.08 -0.03 -0.34 0.21 0.08 40 41 42 A A A Frequencies -- 3155.1237 3233.2157 3233.2430 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8705 6.8708 IR Inten -- 0.0000 0.0000 45.4148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 2 1 0.01 0.55 -0.03 0.02 0.42 -0.02 -0.02 -0.43 0.02 3 1 0.34 -0.21 -0.08 -0.47 0.27 0.11 0.47 -0.27 -0.11 4 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 -0.01 -0.55 0.03 -0.02 -0.42 0.02 -0.02 -0.43 0.02 16 1 -0.34 0.21 0.08 0.47 -0.27 -0.11 0.47 -0.27 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.871261352.171441373.15926 X 0.99998 0.00351 -0.00545 Y -0.00345 0.99993 0.01133 Z 0.00549 -0.01132 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78121 0.06406 0.06308 Rotational constants (GHZ): 16.27781 1.33470 1.31430 Zero-point vibrational energy 374125.7 (Joules/Mol) 89.41818 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.12 116.10 174.03 317.29 502.01 (Kelvin) 568.04 665.24 900.54 963.34 1134.22 1350.17 1350.40 1352.54 1355.16 1442.52 1487.29 1490.43 1500.30 1536.83 1731.39 1800.27 1854.86 1904.70 1926.58 1932.31 1991.06 2120.64 2124.31 2171.09 2192.07 2490.83 2495.49 4346.90 4360.65 4402.19 4431.02 4510.48 4512.05 4539.14 4539.51 4651.87 4651.91 Zero-point correction= 0.142497 (Hartree/Particle) Thermal correction to Energy= 0.149845 Thermal correction to Enthalpy= 0.150789 Thermal correction to Gibbs Free Energy= 0.110912 Sum of electronic and zero-point Energies= -234.469215 Sum of electronic and thermal Energies= -234.461866 Sum of electronic and thermal Enthalpies= -234.460922 Sum of electronic and thermal Free Energies= -234.500800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.029 25.457 83.929 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.495 17.976 Vibration 1 0.599 1.966 4.051 Vibration 2 0.600 1.962 3.874 Vibration 3 0.609 1.932 3.085 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.963989D-51 -51.015928 -117.468515 Total V=0 0.337269D+15 14.527976 33.451902 Vib (Bot) 0.203068D-63 -63.692358 -146.657073 Vib (Bot) 1 0.279480D+01 0.446351 1.027762 Vib (Bot) 2 0.255198D+01 0.406878 0.936870 Vib (Bot) 3 0.168915D+01 0.227669 0.524228 Vib (Bot) 4 0.896744D+00 -0.047331 -0.108985 Vib (Bot) 5 0.529158D+00 -0.276415 -0.636468 Vib (Bot) 6 0.453164D+00 -0.343744 -0.791501 Vib (Bot) 7 0.367147D+00 -0.435160 -1.001993 Vib (V=0) 0.710472D+02 1.851547 4.263344 Vib (V=0) 1 0.333918D+01 0.523640 1.205725 Vib (V=0) 2 0.310050D+01 0.491432 1.131564 Vib (V=0) 3 0.226160D+01 0.354416 0.816073 Vib (V=0) 4 0.152672D+01 0.183759 0.423120 Vib (V=0) 5 0.122802D+01 0.089204 0.205400 Vib (V=0) 6 0.117480D+01 0.069965 0.161100 Vib (V=0) 7 0.112032D+01 0.049342 0.113614 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162417D+06 5.210632 11.997924 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014209 -0.000015332 -0.000007215 2 1 0.000002841 0.000004674 0.000005110 3 1 0.000008596 0.000006615 0.000003860 4 6 0.000019794 0.000004418 -0.000029804 5 1 -0.000008258 -0.000002242 0.000009927 6 6 -0.000012252 0.000015327 0.000033223 7 1 -0.000006986 -0.000000658 -0.000002681 8 1 0.000001908 -0.000005983 -0.000005380 9 6 0.000012258 -0.000015298 -0.000033431 10 1 -0.000001917 0.000006010 0.000005373 11 1 0.000007027 0.000000640 0.000002665 12 6 -0.000019882 -0.000004505 0.000030167 13 1 0.000008308 0.000002257 -0.000010076 14 6 0.000014263 0.000015382 0.000007457 15 1 -0.000002860 -0.000004683 -0.000005218 16 1 -0.000008630 -0.000006621 -0.000003978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033431 RMS 0.000012565 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 --- 0.00053 0.00068 0.00134 0.00354 0.01125 Eigenvalues --- 0.01253 0.01453 0.02848 0.02994 0.03449 Eigenvalues --- 0.04588 0.04841 0.06023 0.06192 0.06665 Eigenvalues --- 0.07627 0.08234 0.08785 0.08862 0.11714 Eigenvalues --- 0.13027 0.14216 0.15232 0.17125 0.17255 Eigenvalues --- 0.20255 0.21390 0.24097 0.30964 0.43231 Eigenvalues --- 0.51000 0.58304 0.58575 0.69752 0.74474 Eigenvalues --- 0.81590 0.82327 0.84095 0.95159 0.96737 Eigenvalues --- 1.48130 1.48150 Angle between quadratic step and forces= 64.16 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000002 0.000007 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66779 -0.00001 0.00000 -0.00010 -0.00010 5.66770 Y1 0.38388 -0.00002 0.00000 -0.00004 -0.00006 0.38382 Z1 -0.28409 -0.00001 0.00000 -0.00013 -0.00017 -0.28426 X2 5.73947 0.00000 0.00000 -0.00016 -0.00016 5.73931 Y2 2.43650 0.00000 0.00000 -0.00001 -0.00003 2.43647 Z2 -0.39707 0.00001 0.00000 0.00002 -0.00002 -0.39709 X3 7.41231 0.00001 0.00000 0.00007 0.00007 7.41238 Y3 -0.61745 0.00001 0.00000 0.00017 0.00015 -0.61731 Z3 -0.69907 0.00000 0.00000 0.00002 -0.00003 -0.69910 X4 3.55167 0.00002 0.00000 -0.00005 -0.00005 3.55162 Y4 -0.83324 0.00000 0.00000 -0.00005 -0.00006 -0.83330 Z4 0.34107 -0.00003 0.00000 -0.00005 -0.00008 0.34100 X5 3.57223 -0.00001 0.00000 -0.00015 -0.00016 3.57207 Y5 -2.89470 0.00000 0.00000 -0.00005 -0.00006 -2.89476 Z5 0.42648 0.00001 0.00000 0.00027 0.00024 0.42672 X6 1.05879 -0.00001 0.00000 -0.00006 -0.00005 1.05874 Y6 0.40083 0.00002 0.00000 -0.00001 -0.00002 0.40081 Z6 0.92633 0.00003 0.00000 0.00010 0.00009 0.92642 X7 0.46063 -0.00001 0.00000 -0.00021 -0.00019 0.46045 Y7 -0.10140 0.00000 0.00000 -0.00011 -0.00011 -0.10151 Z7 2.85213 0.00000 0.00000 0.00001 0.00001 2.85214 X8 1.27222 0.00000 0.00000 -0.00002 0.00000 1.27222 Y8 2.46435 -0.00001 0.00000 -0.00004 -0.00004 2.46431 Z8 0.88918 -0.00001 0.00000 0.00006 0.00005 0.88923 X9 -1.05879 0.00001 0.00000 0.00006 0.00005 -1.05874 Y9 -0.40083 -0.00002 0.00000 0.00001 0.00002 -0.40081 Z9 -0.92632 -0.00003 0.00000 -0.00010 -0.00009 -0.92642 X10 -1.27222 0.00000 0.00000 0.00002 0.00000 -1.27222 Y10 -2.46435 0.00001 0.00000 0.00004 0.00004 -2.46431 Z10 -0.88917 0.00001 0.00000 -0.00007 -0.00006 -0.88923 X11 -0.46063 0.00001 0.00000 0.00020 0.00018 -0.46045 Y11 0.10140 0.00000 0.00000 0.00011 0.00011 0.10151 Z11 -2.85212 0.00000 0.00000 -0.00002 -0.00001 -2.85214 X12 -3.55167 -0.00002 0.00000 0.00005 0.00005 -3.55162 Y12 0.83324 0.00000 0.00000 0.00005 0.00006 0.83330 Z12 -0.34107 0.00003 0.00000 0.00005 0.00008 -0.34099 X13 -3.57223 0.00001 0.00000 0.00015 0.00016 -3.57207 Y13 2.89470 0.00000 0.00000 0.00004 0.00006 2.89476 Z13 -0.42647 -0.00001 0.00000 -0.00028 -0.00025 -0.42672 X14 -5.66779 0.00001 0.00000 0.00010 0.00010 -5.66770 Y14 -0.38388 0.00002 0.00000 0.00004 0.00006 -0.38382 Z14 0.28408 0.00001 0.00000 0.00014 0.00018 0.28426 X15 -5.73947 0.00000 0.00000 0.00016 0.00016 -5.73931 Y15 -2.43650 0.00000 0.00000 0.00001 0.00003 -2.43647 Z15 0.39706 -0.00001 0.00000 -0.00001 0.00004 0.39709 X16 -7.41231 -0.00001 0.00000 -0.00007 -0.00006 -7.41238 Y16 0.61745 -0.00001 0.00000 -0.00017 -0.00015 0.61731 Z16 0.69906 0.00000 0.00000 -0.00002 0.00003 0.69910 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.393503D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C6H10|MM5713|18-Ja n-2016|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,2.99926643,0.20314062,-0.15033372|H,3. 03719583,1.28934177,-0.21011915|H,3.92242626,-0.32674245,-0.36993124|C ,1.87946259,-0.44093088,0.18048865|H,1.89034198,-1.53180945,0.22568302 |C,0.56028659,0.2121094,0.49019286|H,0.24375647,-0.0536594,1.50928233| H,0.67323077,1.30407989,0.47053193|C,-0.56028602,-0.21210903,-0.490189 93|H,-0.67323024,-1.30407955,-0.47052896|H,-0.24375509,0.05365942,-1.5 0927925|C,-1.87946243,0.44093116,-0.18048799|H,-1.89034142,1.53180993, -0.22567668|C,-2.9992673,-0.20314116,0.15032948|H,-3.03719681,-1.28934 24,0.21011303|H,-3.92242688,0.3267416,0.36992882||Version=EM64W-G09Rev D.01|State=1-A|HF=-234.6117117|RMSD=5.627e-009|RMSF=1.257e-005|ZeroPoi nt=0.1424969|Thermal=0.1498452|Dipole=0.0000008,0.,0.0000018|DipoleDer iv=-0.1430896,-0.0605732,-0.0644449,-0.021535,0.1052269,0.0059289,-0.0 454453,-0.0051013,-0.2827023,0.047763,0.0338132,0.0212183,-0.0138923,- 0.114217,0.0127819,0.0190086,0.0028288,0.1203514,-0.0921381,0.0503146, 0.051136,0.0730052,0.0050298,-0.0143202,0.0739435,-0.00578,0.1286275,0 .2081869,0.0133873,-0.0991804,-0.1615259,0.1393731,-0.017351,-0.188750 2,-0.0150981,-0.1378904,0.0041377,-0.0111617,0.0246769,0.0262226,-0.14 16369,0.0095145,0.0423098,0.004419,0.0966013,0.0180641,0.0090927,0.014 456,0.0713713,0.1189175,-0.0144703,0.0691123,-0.0203747,0.1742495,-0.0 419692,-0.0136595,0.0659144,0.0238229,0.0426014,0.0421447,0.0420125,0. 0267202,-0.1319366,-0.0009546,-0.0212132,-0.0137765,0.0025312,-0.15529 48,-0.0242284,-0.0121913,0.0123859,0.0326998,0.0180642,0.0090925,0.014 4558,0.0713714,0.1189174,-0.0144709,0.0691129,-0.0203745,0.174249,-0.0 009546,-0.0212132,-0.0137767,0.0025311,-0.1552948,-0.0242284,-0.012191 6,0.0123858,0.0326998,-0.0419696,-0.0136596,0.0659145,0.0238229,0.0426 015,0.0421447,0.0420127,0.0267202,-0.1319364,0.2081875,0.0133877,-0.09 91793,-0.1615252,0.1393731,-0.0173498,-0.1887487,-0.0150965,-0.1378911 ,0.0041375,-0.011162,0.0246766,0.0262223,-0.1416369,0.0095137,0.042309 2,0.0044175,0.0966016,-0.1430904,-0.0605733,-0.064445,-0.0215351,0.105 227,0.0059299,-0.045448,-0.0051011,-0.2827018,0.0477631,0.0338133,0.02 12183,-0.0138924,-0.114217,0.0127811,0.0190091,0.0028289,0.1203514,-0. 092138,0.0503145,0.0511358,0.0730051,0.0050297,-0.0143205,0.0739446,-0 .0057802,0.1286273|Polar=93.1878025,7.7384379,58.6127782,-10.1035904,- 2.6034931,38.073978|PG=C01 [X(C6H10)]|NImag=0||0.77064335,0.08132800,0 .69071544,-0.18100814,-0.04930335,0.15422896,-0.05767290,-0.00288110,0 .00626183,0.05289650,-0.00636625,-0.33428304,0.01554001,0.00959648,0.3 5667056,0.00620834,0.01435463,-0.03692413,-0.00829851,-0.01781620,0.02 650425,-0.25648992,0.11816756,0.05359426,0.00362869,-0.00217724,-0.000 39639,0.27304656,0.12225136,-0.13034756,-0.02778471,0.02451367,-0.0104 3329,-0.00589121,-0.12834258,0.12867061,0.05323092,-0.02676259,-0.0462 5903,-0.00160593,0.00110689,0.00213633,-0.06013057,0.02902517,0.037903 30,-0.42847202,-0.18527169,0.10984743,0.00301898,0.00068774,0.00069656 ,-0.01956590,-0.01635578,0.00702712,0.72221302,-0.18752793,-0.22396188 ,0.05843567,-0.02825041,-0.01441922,0.00829234,0.01593311,0.01106275,- 0.00444505,0.13077191,0.67660757,0.10970461,0.05790708,-0.07919353,0.0 0190184,0.00060704,0.00463778,0.00503504,0.00386699,0.00105221,-0.1545 7548,-0.05850699,0.19558198,0.00264163,-0.02987522,0.00219808,-0.00301 955,-0.00243570,0.00416717,0.00053498,0.00003012,-0.00222097,-0.056707 61,0.00678470,0.00384114,0.05782331,0.00159449,-0.01434446,0.00053870, -0.00226878,0.00018235,0.00116073,-0.00034039,0.00136795,-0.00035388,0 .00308560,-0.32299607,0.01223151,-0.00353019,0.34688358,0.00088807,0.0 0911158,0.00498230,0.00422133,0.00117406,0.01103085,-0.00221127,-0.000 45241,-0.00713687,0.00394900,0.01106767,-0.04235402,-0.00835493,-0.013 51277,0.02896321,-0.02967596,0.01035273,0.00984913,0.00127361,0.001697 36,-0.00253530,0.00000725,-0.00131713,0.00323805,-0.17726220,0.0506915 7,0.02755011,0.00114280,-0.00150768,0.00029031,0.46101352,-0.01209756, 0.01202730,0.00296022,-0.00203862,0.00096064,0.00028133,-0.00355698,-0 .00155350,0.00157034,0.05551889,-0.12125116,-0.01231216,0.02781269,-0. 01253364,-0.00731594,0.00518872,0.58398367,0.00997779,-0.00283886,0.00 377758,-0.00251927,-0.00086478,-0.00772276,0.00399445,0.00102955,0.013 19031,0.02868768,-0.01165380,-0.08127428,-0.00157534,0.00084230,0.0025 3741,-0.05090721,-0.02909833,0.51274047,-0.00199074,0.00344698,0.00036 895,0.00039348,0.00008768,0.00126984,-0.00149699,-0.00034714,-0.002230 93,-0.01315409,-0.00911393,0.02852641,0.00084423,0.00025327,-0.0009653 0,-0.06544450,-0.01800707,0.07118522,0.07825431,0.00123933,-0.00068456 ,-0.00011927,0.00017333,0.00023212,0.00003503,0.00036538,0.00040534,0. 00064029,0.00392738,0.00506842,-0.01476402,-0.00072500,0.00044257,0.00 036807,-0.01599977,-0.06935201,0.05834498,0.01949647,0.06829601,-0.000 03457,-0.00159185,0.00000636,-0.00013538,-0.00004066,-0.00017510,0.000 21311,0.00016823,0.00013676,0.00398312,0.00174645,-0.00403261,0.000324 51,-0.00036962,0.00041452,0.06784000,0.05970782,-0.26099036,-0.0730047 6,-0.06366834,0.28711576,0.00149495,0.00111659,-0.00063358,-0.00012392 ,-0.00101758,0.00017421,0.00035545,-0.00024942,-0.00013430,0.00197149, 0.03172917,-0.00113801,-0.00474565,0.00248449,0.00171170,-0.05211976,- 0.02825684,0.00213524,-0.00129997,-0.00941572,-0.00010363,0.06000002,- 0.00172072,0.00142788,0.00041315,0.00088881,0.00082731,-0.00029729,-0. 00007599,0.00050560,-0.00002175,-0.00078199,-0.01654114,0.00087242,0.0 0238268,0.00001316,-0.00076462,-0.02588340,-0.30091706,0.00834416,-0.0 0075840,-0.00776429,0.00070257,0.02854418,0.32860595,-0.00058765,-0.00 046493,-0.00036855,0.00009954,0.00022437,0.00016762,-0.00017339,0.0000 6713,-0.00014283,-0.00057377,-0.00748702,-0.00010172,0.00134525,-0.000 76807,0.00137206,0.00256717,0.00894194,-0.05154616,0.00274705,0.030681 00,0.00018653,-0.00002487,-0.00739537,0.05133811,0.00020303,0.00286727 ,-0.00105761,-0.00034888,-0.00012574,-0.00085756,0.00013396,-0.0001412 6,0.00225210,-0.03256079,-0.00739862,-0.01678081,0.00197691,-0.0006061 5,0.00051757,-0.10892768,-0.01709312,-0.04156820,0.00452975,0.00111102 ,0.00311168,-0.00394114,-0.00183581,-0.00350944,0.46101404,0.00208596, -0.00159920,-0.00093866,0.00010323,0.00028297,0.00023520,0.00015177,0. 00042245,-0.00116764,0.00778101,0.00719180,0.01163099,0.00080152,0.000 01876,0.00015770,-0.01709308,-0.09123101,-0.01760562,0.00606776,0.0023 3000,0.00563667,-0.02446138,-0.00878002,-0.02268385,0.00518871,0.58398 353,0.00328083,-0.00090420,-0.00154579,0.00007977,0.00010619,0.0005955 5,0.00038186,0.00008094,-0.00112269,0.00005797,0.00495923,0.00662995,0 .00058232,-0.00029679,0.00024879,-0.04156819,-0.01760563,-0.11268284,- 0.02471933,-0.01016151,-0.02279233,0.00092617,-0.00028346,-0.00004285, -0.05090711,-0.02909820,0.51274016,-0.00026253,0.00026173,0.00009701,0 .00008870,0.00017888,-0.00011474,-0.00006745,0.00006269,0.00001074,0.0 0150126,-0.00155452,0.00038981,-0.00043603,0.00070827,-0.00005069,-0.0 0394113,-0.02446136,0.00092618,0.00094410,0.00078581,0.00038538,-0.003 35952,-0.00091633,-0.00363044,-0.05211979,-0.02825685,0.00213521,0.060 00005,-0.00029433,0.00040964,0.00010367,0.00014510,0.00003763,-0.00015 281,-0.00004314,0.00000512,0.00009770,0.00091297,0.00017796,0.00003180 ,-0.00075050,0.00049088,0.00004215,-0.00183581,-0.00878002,-0.00028346 ,0.00018685,0.00061402,-0.00030044,-0.00091633,0.00088735,-0.00139188, -0.02588340,-0.30091699,0.00834417,0.02854418,0.32860587,-0.00013443,0 .00005279,0.00000790,0.00005061,0.00007222,-0.00008602,-0.00001840,0.0 0004308,-0.00000230,0.00105015,-0.00013445,0.00042903,-0.00022186,0.00 035692,0.00014366,-0.00350944,-0.02268385,-0.00004284,0.00101448,-0.00 011389,0.00088760,-0.00363045,-0.00139188,-0.00224209,0.00256713,0.008 94196,-0.05154613,-0.00002486,-0.00739538,0.05133811,0.00001048,-0.000 38352,0.00051054,-0.00002492,-0.00003792,-0.00006923,-0.00000206,-0.00 000715,-0.00002215,0.00217768,0.00050074,-0.00084165,-0.00007208,0.000 04856,-0.00006678,0.00452974,0.00606774,-0.02471932,-0.00366868,-0.001 43317,-0.00370238,0.00094410,0.00018685,0.00101448,-0.06544457,-0.0180 0711,0.07118539,-0.00129998,-0.00075840,0.00274706,0.07825448,0.000115 63,-0.00000102,0.00001012,0.00000154,-0.00004319,0.00003356,0.00000214 ,-0.00004420,-0.00008466,0.00038670,-0.00005057,0.00037357,-0.00003107 ,-0.00004286,0.00008845,0.00111102,0.00233000,-0.01016152,-0.00143317, 0.00059422,-0.00166340,0.00078581,0.00061402,-0.00011389,-0.01599977,- 0.06935194,0.05834486,-0.00941575,-0.00776429,0.03068100,0.01949650,0. 06829594,-0.00064820,-0.00010868,0.00074744,-0.00001844,-0.00004493,0. 00002511,-0.00012093,-0.00006197,-0.00017805,0.00204499,-0.00016469,0. 00062233,-0.00013448,0.00005285,-0.00012282,0.00311168,0.00563667,-0.0 2279236,-0.00370238,-0.00166340,-0.00185113,0.00038538,-0.00030044,0.0 0088760,0.06784013,0.05970772,-0.26099023,-0.00010363,0.00070258,0.000 18652,-0.07300493,-0.06366822,0.28711565,-0.00008882,0.00057384,0.0000 2608,-0.00007352,-0.00004915,-0.00018909,-0.00004158,-0.00006148,0.000 31539,-0.00285694,-0.00132137,-0.00240119,-0.00009897,0.00019541,0.000 05404,-0.03256071,0.00778101,0.00005800,0.00217769,0.00038670,0.002044 98,0.00150126,0.00091297,0.00105015,-0.17726247,0.05551895,0.02868747, 0.00197150,-0.00078199,-0.00057374,-0.01315416,0.00392740,0.00398315,0 .72221385,-0.00091324,0.00093968,0.00020086,-0.00003853,-0.00005177,-0 .00029319,-0.00014602,-0.00010115,0.00058727,-0.00132137,-0.00214114,- 0.00265945,-0.00014660,0.00046592,0.00005515,-0.00739865,0.00719179,0. 00495922,0.00050073,-0.00005057,-0.00016470,-0.00155453,0.00017796,-0. 00013445,0.05069161,-0.12125119,-0.01165378,0.03172917,-0.01654115,-0. 00748701,-0.00911391,0.00506843,0.00174643,0.13077239,0.67660810,-0.00 104387,0.00073472,0.00055616,-0.00005002,-0.00008481,-0.00026601,-0.00 018491,-0.00010742,0.00059260,-0.00240119,-0.00265946,-0.00284187,0.00 006699,0.00017873,-0.00003801,-0.01678083,0.01163099,0.00662994,-0.000 84162,0.00037357,0.00062234,0.00038981,0.00003180,0.00042903,0.0275500 2,-0.01231223,-0.08127417,-0.00113800,0.00087240,-0.00010173,0.0285264 2,-0.01476402,-0.00403258,-0.15457379,-0.05850443,0.19558073,0.0000081 3,-0.00006885,-0.00001476,-0.00003692,-0.00002006,0.00002814,0.0000140 6,-0.00000434,0.00000859,-0.00009897,-0.00014660,0.00006699,0.00013076 ,-0.00022420,-0.00003984,0.00197691,0.00080153,0.00058232,-0.00007208, -0.00003107,-0.00013448,-0.00043603,-0.00075050,-0.00022186,0.00114283 ,0.02781268,-0.00157525,-0.00474566,0.00238268,0.00134525,0.00084422,- 0.00072500,0.00032451,-0.05670764,0.00678458,0.00384111,0.05782335,0.0 0006976,-0.00005805,-0.00000579,0.00002940,0.00001955,0.00000819,0.000 00816,0.00001437,-0.00005456,0.00019541,0.00046592,0.00017873,-0.00022 420,0.00007598,-0.00000845,-0.00060616,0.00001877,-0.00029679,0.000048 56,-0.00004286,0.00005285,0.00070828,0.00049088,0.00035692,-0.00150771 ,-0.01253361,0.00084225,0.00248448,0.00001316,-0.00076808,0.00025328,0 .00044256,-0.00036962,0.00308548,-0.32299629,0.01223010,-0.00353001,0. 34688380,0.00002924,-0.00002359,-0.00001938,0.00000296,0.00000932,0.00 000467,0.00002459,0.00000363,0.00000070,0.00005404,0.00005515,-0.00003 801,-0.00003984,-0.00000845,-0.00002708,0.00051757,0.00015770,0.000248 80,-0.00006679,0.00008845,-0.00012282,-0.00005068,0.00004215,0.0001436 6,0.00029025,-0.00731590,0.00253738,0.00171168,-0.00076460,0.00137206, -0.00096529,0.00036808,0.00041451,0.00394898,0.01106616,-0.04235385,-0 .00835484,-0.01351120,0.02896300,-0.00029858,0.00028432,0.00000117,-0. 00000783,-0.00001884,-0.00007510,-0.00004227,-0.00002999,0.00021097,-0 .00008882,-0.00091324,-0.00104388,0.00000812,0.00006976,0.00002924,0.0 0020303,0.00208597,0.00328083,0.00001048,0.00011563,-0.00064820,-0.000 26253,-0.00029433,-0.00013443,-0.02967605,-0.01209757,0.00997770,0.001 49494,-0.00172072,-0.00058766,-0.00199073,0.00123932,-0.00003458,-0.42 847253,-0.18752832,0.10970307,0.00264162,0.00159448,0.00088810,0.77064 383,0.00028432,-0.00028247,-0.00004726,0.00002008,0.00001222,0.0000609 7,0.00006127,0.00003007,-0.00017644,0.00057385,0.00093969,0.00073472,- 0.00006885,-0.00005805,-0.00002359,0.00286728,-0.00159921,-0.00090420, -0.00038352,-0.00000102,-0.00010868,0.00026173,0.00040964,0.00005279,0 .01035274,0.01202731,-0.00283880,0.00111660,0.00142788,-0.00046493,0.0 0344697,-0.00068456,-0.00159185,-0.18527209,-0.22396214,0.05790607,-0. 02987526,-0.01434450,0.00911143,0.08132858,0.69071574,0.00000117,-0.00 004726,0.00008494,0.00000468,-0.00000151,0.00002796,-0.00004507,-0.000 00186,-0.00010918,0.00002608,0.00020085,0.00055616,-0.00001476,-0.0000 0579,-0.00001938,-0.00105760,-0.00093865,-0.00154577,0.00051054,0.0000 1013,0.00074743,0.00009701,0.00010367,0.00000790,0.00984909,0.00296021 ,0.00377763,-0.00063357,0.00041315,-0.00036856,0.00036894,-0.00011926, 0.00000636,0.10984604,0.05843471,-0.07919264,0.00219796,0.00053862,0.0 0498234,-0.18100698,-0.04930151,0.15422814,-0.00000783,0.00002008,0.00 000468,0.00000566,0.00000654,-0.00000667,0.00000281,-0.00000074,0.0000 1167,-0.00007352,-0.00003853,-0.00005002,-0.00003692,0.00002940,0.0000 0296,-0.00034888,0.00010323,0.00007976,-0.00002492,0.00000154,-0.00001 844,0.00008870,0.00014510,0.00005061,0.00127363,-0.00203862,-0.0025192 6,-0.00012392,0.00088881,0.00009954,0.00039348,0.00017333,-0.00013538, 0.00301896,-0.02825043,0.00190176,-0.00301958,-0.00226881,0.00422129,- 0.05767289,-0.00288112,0.00626184,0.05289652,-0.00001884,0.00001222,-0 .00000151,0.00000654,0.00000438,-0.00000400,-0.00000621,0.00000077,0.0 0001678,-0.00004915,-0.00005177,-0.00008481,-0.00002006,0.00001956,0.0 0000932,-0.00012574,0.00028297,0.00010619,-0.00003792,-0.00004319,-0.0 0004493,0.00017888,0.00003763,0.00007222,0.00169737,0.00096064,-0.0008 6476,-0.00101757,0.00082732,0.00022437,0.00008768,0.00023212,-0.000040 65,0.00068774,-0.01441924,0.00060699,-0.00243571,0.00018235,0.00117404 ,-0.00636630,-0.33428311,0.01553944,0.00959653,0.35667065,-0.00007509, 0.00006097,0.00002796,-0.00000667,-0.00000400,-0.00002155,-0.00000168, -0.00000726,0.00006544,-0.00018908,-0.00029319,-0.00026601,0.00002814, 0.00000819,0.00000467,-0.00085756,0.00023519,0.00059555,-0.00006923,0. 00003356,0.00002511,-0.00011474,-0.00015281,-0.00008602,-0.00253525,0. 00028135,-0.00772278,0.00017421,-0.00029727,0.00016762,0.00126985,0.00 003503,-0.00017510,0.00069651,0.00829220,0.00463783,0.00416712,0.00116 066,0.01103088,0.00620834,0.01435419,-0.03692409,-0.00829847,-0.017815 55,0.02650416,-0.00004227,0.00006127,-0.00004507,0.00000281,-0.0000062 1,-0.00000168,-0.00001760,-0.00000084,0.00003931,-0.00004158,-0.000146 02,-0.00018491,0.00001406,0.00000816,0.00002459,0.00013395,0.00015178, 0.00038186,-0.00000206,0.00000214,-0.00012093,-0.00006745,-0.00004314, -0.00001840,0.00000723,-0.00355699,0.00399443,0.00035545,-0.00007599,- 0.00017339,-0.00149699,0.00036538,0.00021311,-0.01956592,0.01593311,0. 00503507,0.00053498,-0.00034037,-0.00221127,-0.25648979,0.11816743,0.0 5359461,0.00362870,-0.00217724,-0.00039639,0.27304646,-0.00002999,0.00 003007,-0.00000186,-0.00000074,0.00000077,-0.00000726,-0.00000084,-0.0 0000534,0.00002213,-0.00006148,-0.00010116,-0.00010742,-0.00000434,0.0 0001437,0.00000363,-0.00014127,0.00042246,0.00008094,-0.00000715,-0.00 004420,-0.00006197,0.00006269,0.00000512,0.00004308,-0.00131714,-0.001 55351,0.00102949,-0.00024942,0.00050561,0.00006713,-0.00034713,0.00040 534,0.00016823,-0.01635580,0.01106275,0.00386699,0.00003013,0.00136796 ,-0.00045237,0.12225125,-0.13034749,-0.02778495,0.02451367,-0.01043329 ,-0.00589125,-0.12834244,0.12867053,0.00021097,-0.00017644,-0.00010918 ,0.00001167,0.00001678,0.00006544,0.00003931,0.00002213,-0.00012669,0. 00031539,0.00058727,0.00059260,0.00000859,-0.00005456,0.00000070,0.002 25209,-0.00116764,-0.00112269,-0.00002216,-0.00008466,-0.00017805,0.00 001074,0.00009770,-0.00000230,0.00323800,0.00157031,0.01319035,-0.0001 3430,-0.00002176,-0.00014283,-0.00223094,0.00064029,0.00013675,0.00702 700,-0.00444500,0.00105223,-0.00222095,-0.00035384,-0.00713687,0.05323 139,-0.02676290,-0.04625924,-0.00160588,0.00110686,0.00213632,-0.06013 093,0.02902546,0.03790346||0.00001421,0.00001533,0.00000722,-0.0000028 4,-0.00000467,-0.00000511,-0.00000860,-0.00000661,-0.00000386,-0.00001 979,-0.00000442,0.00002980,0.00000826,0.00000224,-0.00000993,0.0000122 5,-0.00001533,-0.00003322,0.00000699,0.00000066,0.00000268,-0.00000191 ,0.00000598,0.00000538,-0.00001226,0.00001530,0.00003343,0.00000192,-0 .00000601,-0.00000537,-0.00000703,-0.00000064,-0.00000266,0.00001988,0 .00000451,-0.00003017,-0.00000831,-0.00000226,0.00001008,-0.00001426,- 0.00001538,-0.00000746,0.00000286,0.00000468,0.00000522,0.00000863,0.0 0000662,0.00000398|||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 2 minutes 36.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 15:17:16 2016.