Entering Link 1 = C:\G09W\l1.exe PID= 3304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Anti\MS_anti_2_DFT_FREQ.chk --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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; ------------------ MS_anti_2_DFT_FREQ ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.5603 0.21214 0.49011 H -0.67352 1.30407 0.47004 H -0.2436 -0.05324 1.50924 C 0.5603 -0.21214 -0.4901 H 0.2436 0.05324 -1.50923 H 0.67351 -1.30407 -0.47004 C 1.87946 0.44105 -0.18057 H 1.89033 1.53194 -0.22552 C -1.87946 -0.44105 0.18057 H -1.89033 -1.53194 0.22554 C 2.99918 -0.20317 0.15032 H 3.03687 -1.28939 0.20995 H 3.9224 0.32654 0.3701 C -2.99917 0.20317 -0.15033 H -3.03687 1.28939 -0.20996 H -3.92239 -0.32655 -0.3701 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 -0.560299 0.212141 0.490105 2 1 0 -0.673515 1.304072 0.470042 3 1 0 -0.243599 -0.053240 1.509239 4 6 0 0.560298 -0.212140 -0.490100 5 1 0 0.243597 0.053242 -1.509233 6 1 0 0.673513 -1.304070 -0.470038 7 6 0 1.879457 0.441048 -0.180565 8 1 0 1.890330 1.531936 -0.225522 9 6 0 -1.879457 -0.441047 0.180568 10 1 0 -1.890331 -1.531935 0.225538 11 6 0 2.999176 -0.203171 0.150320 12 1 0 3.036871 -1.289390 0.209946 13 1 0 3.922397 0.326543 0.370096 14 6 0 -2.999174 0.203169 -0.150329 15 1 0 -3.036869 1.289388 -0.209964 16 1 0 -3.922394 -0.326546 -0.370102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097968 0.000000 3 H 1.099709 1.762684 0.000000 4 C 1.548081 2.177858 2.160754 0.000000 5 H 2.160752 2.514597 3.059391 1.099709 0.000000 6 H 2.177857 3.082311 2.514599 1.097967 1.762683 7 C 2.540592 2.772321 2.758102 1.504210 2.142846 8 H 2.873946 2.666277 3.174245 2.209250 2.558550 9 C 1.504209 2.140918 2.142847 2.540590 2.758098 10 H 2.209249 3.095700 2.558545 2.873948 3.174250 11 C 3.599694 3.982796 3.519194 2.521576 3.226930 12 H 3.908032 4.534386 3.738678 2.789972 3.544096 13 H 4.485761 4.699783 4.335597 3.511955 4.140065 14 C 2.521576 2.646798 3.226934 3.599690 3.519185 15 H 2.789974 2.459282 3.544103 3.908027 3.738665 16 H 3.511954 3.730948 4.140067 4.485757 4.335590 6 7 8 9 10 6 H 0.000000 7 C 2.140919 0.000000 8 H 3.095701 1.091868 0.000000 9 C 2.772319 3.877879 4.274209 0.000000 10 H 2.666279 4.274211 4.887142 1.091869 0.000000 11 C 2.646796 1.333519 2.093178 4.884522 5.067401 12 H 2.459279 2.118141 3.076373 4.989071 4.933193 13 H 3.730948 2.118949 2.436602 5.855478 6.104314 14 C 3.982790 4.884521 5.067398 1.333519 2.093178 15 H 4.534380 4.989069 4.933190 2.118141 3.076374 16 H 4.699777 5.855476 6.104312 2.118948 2.436602 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086847 1.849606 0.000000 14 C 6.019610 6.228272 6.942205 0.000000 15 H 6.228272 6.611863 7.049463 1.088508 0.000000 16 H 6.942204 7.049461 7.906653 1.086846 1.849606 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 -0.560299 0.212141 0.490105 2 1 0 -0.673515 1.304072 0.470042 3 1 0 -0.243599 -0.053240 1.509239 4 6 0 0.560298 -0.212140 -0.490100 5 1 0 0.243597 0.053242 -1.509233 6 1 0 0.673513 -1.304070 -0.470038 7 6 0 1.879457 0.441048 -0.180565 8 1 0 1.890330 1.531936 -0.225522 9 6 0 -1.879457 -0.441047 0.180568 10 1 0 -1.890331 -1.531935 0.225538 11 6 0 2.999176 -0.203171 0.150320 12 1 0 3.036871 -1.289390 0.209946 13 1 0 3.922397 0.326543 0.370096 14 6 0 -2.999174 0.203169 -0.150329 15 1 0 -3.036869 1.289388 -0.209964 16 1 0 -3.922394 -0.326546 -0.370102 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772972 1.3347692 1.3143451 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859595191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 13 cycles Convg = 0.2419D-08 -V/T = 2.0103 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=19463155. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.22D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-14 1.37D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24367 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70384 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054532 0.367802 0.363104 0.351929 -0.044004 -0.038447 2 H 0.367802 0.597703 -0.035495 -0.038447 -0.004591 0.005350 3 H 0.363104 -0.035495 0.596271 -0.044004 0.006301 -0.004591 4 C 0.351929 -0.038447 -0.044004 5.054532 0.363104 0.367802 5 H -0.044004 -0.004591 0.006301 0.363104 0.596271 -0.035495 6 H -0.038447 0.005350 -0.004591 0.367802 -0.035495 0.597703 7 C -0.041030 -0.002065 0.000502 0.388361 -0.032391 -0.037947 8 H -0.002107 0.004042 -0.000168 -0.056899 -0.001951 0.005400 9 C 0.388361 -0.037947 -0.032391 -0.041030 0.000502 -0.002065 10 H -0.056899 0.005400 -0.001951 -0.002107 -0.000168 0.004042 11 C -0.001595 0.000082 0.001651 -0.032343 0.000816 -0.006775 12 H 0.000191 0.000020 0.000066 -0.012413 0.000154 0.007093 13 H -0.000103 0.000005 -0.000051 0.004904 -0.000207 0.000054 14 C -0.032343 -0.006775 0.000816 -0.001595 0.001651 0.000082 15 H -0.012413 0.007093 0.000154 0.000191 0.000066 0.000020 16 H 0.004904 0.000054 -0.000207 -0.000103 -0.000051 0.000005 7 8 9 10 11 12 1 C -0.041030 -0.002107 0.388361 -0.056899 -0.001595 0.000191 2 H -0.002065 0.004042 -0.037947 0.005400 0.000082 0.000020 3 H 0.000502 -0.000168 -0.032391 -0.001951 0.001651 0.000066 4 C 0.388361 -0.056899 -0.041030 -0.002107 -0.032343 -0.012413 5 H -0.032391 -0.001951 0.000502 -0.000168 0.000816 0.000154 6 H -0.037947 0.005400 -0.002065 0.004042 -0.006775 0.007093 7 C 4.770392 0.367101 0.003959 0.000030 0.684987 -0.035268 8 H 0.367101 0.610143 0.000030 0.000006 -0.047489 0.006120 9 C 0.003959 0.000030 4.770392 0.367101 -0.000045 -0.000008 10 H 0.000030 0.000006 0.367101 0.610143 0.000000 0.000000 11 C 0.684987 -0.047489 -0.000045 0.000000 5.007050 0.368717 12 H -0.035268 0.006120 -0.000008 0.000000 0.368717 0.574892 13 H -0.024702 -0.008201 0.000002 0.000000 0.365378 -0.043773 14 C -0.000045 0.000000 0.684987 -0.047489 -0.000001 0.000000 15 H -0.000008 0.000000 -0.035268 0.006120 0.000000 0.000000 16 H 0.000002 0.000000 -0.024702 -0.008201 0.000000 0.000000 13 14 15 16 1 C -0.000103 -0.032343 -0.012413 0.004904 2 H 0.000005 -0.006775 0.007093 0.000054 3 H -0.000051 0.000816 0.000154 -0.000207 4 C 0.004904 -0.001595 0.000191 -0.000103 5 H -0.000207 0.001651 0.000066 -0.000051 6 H 0.000054 0.000082 0.000020 0.000005 7 C -0.024702 -0.000045 -0.000008 0.000002 8 H -0.008201 0.000000 0.000000 0.000000 9 C 0.000002 0.684987 -0.035268 -0.024702 10 H 0.000000 -0.047489 0.006120 -0.008201 11 C 0.365378 -0.000001 0.000000 0.000000 12 H -0.043773 0.000000 0.000000 0.000000 13 H 0.568439 0.000000 0.000000 0.000000 14 C 0.000000 5.007050 0.368717 0.365379 15 H 0.000000 0.368717 0.574892 -0.043773 16 H 0.000000 0.365379 -0.043773 0.568439 Mulliken atomic charges: 1 1 C -0.301883 2 H 0.137768 3 H 0.149993 4 C -0.301882 5 H 0.149994 6 H 0.137768 7 C -0.041879 8 H 0.123972 9 C -0.041879 10 H 0.123972 11 C -0.340435 12 H 0.134209 13 H 0.138254 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 4 C -0.014120 7 C 0.082093 9 C 0.082093 11 C -0.067972 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103726 2 H -0.041179 3 H -0.043794 4 C 0.103726 5 H -0.043794 6 H -0.041179 7 C 0.069916 8 H -0.013614 9 C 0.069917 10 H -0.013614 11 C -0.106842 12 H 0.017947 13 H 0.013839 14 C -0.106843 15 H 0.017947 16 H 0.013840 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018753 2 H 0.000000 3 H 0.000000 4 C 0.018753 5 H 0.000000 6 H 0.000000 7 C 0.056302 8 H 0.000000 9 C 0.056302 10 H 0.000000 11 C -0.075056 12 H 0.000000 13 H 0.000000 14 C -0.075056 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2720 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= 1.1432 YZ= -0.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= 1.1432 YZ= -0.4381 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= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5344 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= 8.2917 XXXZ= 27.3125 YYYX= -1.1986 YYYZ= -0.9521 ZZZX= -0.3392 ZZZY= -0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= -0.2014 YYXZ= 0.4446 ZZXY= 0.0973 N-N= 2.114859595191D+02 E-N=-9.649384983115D+02 KE= 2.322230953092D+02 Exact polarizability: 93.187 -7.739 58.616 10.108 -2.603 38.076 Approx polarizability: 117.304 -18.329 87.031 17.278 -6.650 54.751 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 --- -9.4897 0.0009 0.0010 0.0011 3.7534 13.0192 Low frequencies --- 74.2855 80.9995 121.4166 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 -- 74.2855 80.9995 121.4099 Red. masses -- 2.7380 2.6591 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.13 -0.01 0.18 -0.06 -0.06 0.08 -0.11 2 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 -0.06 0.08 -0.29 3 1 -0.05 0.03 0.14 0.05 0.30 -0.05 -0.19 0.25 -0.02 4 6 -0.04 0.01 0.13 -0.01 0.18 -0.06 0.06 -0.08 0.11 5 1 -0.05 0.03 0.14 0.05 0.30 -0.05 0.19 -0.25 0.02 6 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 0.06 -0.08 0.29 7 6 -0.02 0.00 0.10 0.05 0.00 0.05 0.03 -0.03 0.13 8 1 -0.07 0.01 0.31 0.19 0.01 0.17 -0.06 -0.02 0.29 9 6 -0.02 0.00 0.10 0.05 0.00 0.05 -0.03 0.03 -0.13 10 1 -0.07 0.01 0.31 0.19 0.01 0.17 0.06 0.02 -0.29 11 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 0.13 0.01 -0.10 12 1 0.11 -0.03 -0.44 -0.18 -0.19 -0.11 0.23 0.01 -0.27 13 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 0.11 0.06 -0.13 14 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 -0.13 -0.01 0.10 15 1 0.11 -0.03 -0.44 -0.18 -0.19 -0.11 -0.23 -0.01 0.27 16 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 -0.11 -0.06 0.13 4 5 6 A A A Frequencies -- 220.6689 348.8487 394.4866 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.13 -0.07 -0.09 0.00 -0.06 -0.04 -0.07 2 1 -0.03 0.04 0.20 -0.06 -0.08 0.16 -0.23 -0.06 -0.23 3 1 -0.10 -0.04 0.13 -0.11 -0.22 -0.02 -0.09 0.17 -0.01 4 6 -0.02 0.04 0.13 0.07 0.09 0.00 0.06 0.04 0.07 5 1 -0.10 -0.04 0.13 0.11 0.22 0.02 0.09 -0.17 0.01 6 1 -0.03 0.04 0.20 0.06 0.08 -0.16 0.23 0.06 0.23 7 6 0.04 0.01 -0.10 0.17 0.01 -0.04 0.02 0.15 0.01 8 1 0.17 0.00 -0.41 0.30 0.00 -0.29 0.12 0.14 -0.10 9 6 0.04 0.01 -0.10 -0.17 -0.01 0.04 -0.02 -0.15 -0.01 10 1 0.17 0.00 -0.41 -0.30 0.00 0.29 -0.12 -0.14 0.10 11 6 -0.01 -0.05 -0.03 0.16 0.00 0.02 -0.08 -0.05 -0.03 12 1 -0.17 -0.03 0.27 0.11 0.01 0.28 -0.38 -0.06 0.01 13 1 0.08 -0.12 -0.26 0.21 0.00 -0.18 0.08 -0.30 -0.12 14 6 -0.01 -0.05 -0.03 -0.16 0.00 -0.02 0.08 0.05 0.03 15 1 -0.17 -0.03 0.27 -0.11 -0.01 -0.28 0.38 0.06 -0.01 16 1 0.08 -0.12 -0.26 -0.21 0.00 0.18 -0.08 0.30 0.12 7 8 9 A A A Frequencies -- 462.2719 625.6963 669.5187 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.01 -0.03 0.01 0.04 0.03 -0.03 -0.05 2 1 0.30 -0.04 0.19 -0.11 0.00 -0.11 0.06 -0.03 -0.19 3 1 0.06 -0.28 -0.03 0.09 0.19 0.05 0.18 0.13 -0.05 4 6 0.10 -0.06 0.01 0.03 -0.01 -0.04 0.03 -0.03 -0.05 5 1 0.06 -0.28 -0.03 -0.09 -0.19 -0.05 0.18 0.13 -0.05 6 1 0.30 -0.04 0.19 0.11 0.00 0.11 0.06 -0.03 -0.19 7 6 0.00 0.13 0.00 0.08 0.03 -0.11 -0.04 0.02 0.12 8 1 -0.04 0.13 0.09 0.03 0.05 0.23 0.01 0.00 -0.21 9 6 0.00 0.13 0.00 -0.08 -0.03 0.11 -0.04 0.02 0.12 10 1 -0.04 0.13 0.09 -0.03 -0.05 -0.23 0.01 0.00 -0.21 11 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 -0.01 0.01 -0.02 12 1 -0.33 -0.04 -0.18 0.06 -0.03 -0.31 -0.14 0.02 0.28 13 1 0.00 -0.26 0.11 -0.05 -0.05 0.49 0.13 -0.05 -0.47 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 -- 788.3936 938.1552 938.4374 Red. masses -- 1.2171 1.9923 1.3476 Frc consts -- 0.4457 1.0331 0.6993 IR Inten -- 4.0245 12.7544 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.06 0.13 0.06 0.04 0.01 0.03 0.02 2 1 -0.05 0.06 0.45 0.17 0.07 0.04 0.05 0.03 0.03 3 1 0.16 -0.40 -0.23 0.15 0.07 0.04 0.02 0.00 0.01 4 6 -0.04 0.05 -0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 5 1 0.16 -0.40 -0.23 0.15 0.07 0.04 -0.02 0.00 -0.01 6 1 -0.05 0.06 0.45 0.17 0.07 0.04 -0.05 -0.03 -0.03 7 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.03 8 1 0.09 -0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 9 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.03 10 1 0.09 -0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 11 6 0.02 -0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 12 1 0.10 -0.01 0.05 0.32 -0.02 -0.17 0.03 -0.01 -0.46 13 1 0.00 0.06 -0.10 -0.24 0.32 -0.30 0.20 -0.11 -0.46 14 6 0.02 -0.01 0.00 -0.11 -0.03 0.03 0.01 -0.02 -0.11 15 1 0.10 -0.01 0.05 0.32 -0.02 -0.17 -0.03 0.01 0.46 16 1 0.00 0.06 -0.10 -0.24 0.32 -0.30 -0.20 0.11 0.46 13 14 15 A A A Frequencies -- 939.9575 941.3949 1002.2008 Red. masses -- 1.4281 1.4210 1.8521 Frc consts -- 0.7434 0.7420 1.0961 IR Inten -- 60.9075 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.00 0.10 0.04 0.15 -0.02 0.08 2 1 0.06 0.03 0.02 0.19 0.12 0.18 0.03 -0.04 -0.22 3 1 0.07 0.02 0.01 -0.04 -0.11 0.00 0.38 0.31 0.09 4 6 0.05 0.02 0.01 0.00 -0.10 -0.04 -0.15 0.02 -0.08 5 1 0.07 0.02 0.01 0.04 0.11 0.00 -0.38 -0.31 -0.09 6 1 0.06 0.03 0.02 -0.19 -0.12 -0.18 -0.03 0.04 0.22 7 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.05 0.06 8 1 0.02 -0.02 -0.01 -0.23 0.02 -0.07 0.14 0.05 0.21 9 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 -0.02 -0.05 -0.06 10 1 0.02 -0.02 -0.01 0.23 -0.02 0.07 -0.14 -0.05 -0.21 11 6 -0.01 -0.02 -0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 12 1 -0.02 0.02 0.47 -0.38 0.03 0.06 -0.02 0.00 0.24 13 1 -0.23 0.14 0.42 0.21 -0.31 0.18 0.14 -0.08 -0.15 14 6 -0.01 -0.02 -0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 15 1 -0.02 0.02 0.47 0.38 -0.03 -0.06 0.02 0.00 -0.24 16 1 -0.23 0.14 0.42 -0.21 0.31 -0.18 -0.14 0.08 0.15 16 17 18 A A A Frequencies -- 1033.8666 1035.8378 1042.5859 Red. masses -- 2.4999 1.0877 1.3195 Frc consts -- 1.5743 0.6876 0.8450 IR Inten -- 0.0000 19.7092 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.07 0.20 -0.01 0.00 -0.01 0.00 0.01 0.07 2 1 -0.35 0.04 0.11 0.08 0.01 -0.03 -0.05 0.00 -0.06 3 1 -0.15 0.17 0.23 -0.11 -0.05 0.01 0.03 0.09 0.08 4 6 0.15 -0.07 -0.20 -0.01 0.00 -0.01 0.00 -0.01 -0.07 5 1 0.15 -0.17 -0.23 -0.11 -0.05 0.01 -0.03 -0.09 -0.08 6 1 0.35 -0.04 -0.11 0.08 0.01 -0.03 0.05 0.00 0.06 7 6 -0.02 -0.01 0.02 0.02 0.01 -0.05 -0.02 0.01 0.09 8 1 -0.04 0.00 0.22 -0.05 0.04 0.54 0.20 -0.02 -0.55 9 6 0.02 0.01 -0.02 0.02 0.01 -0.05 0.02 -0.01 -0.09 10 1 0.04 0.00 -0.22 -0.05 0.04 0.54 -0.20 0.02 0.55 11 6 -0.03 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 12 1 0.02 0.00 0.27 -0.02 0.01 0.34 0.10 -0.02 -0.27 13 1 -0.03 0.09 -0.26 0.03 0.03 -0.24 -0.05 0.02 0.18 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 -0.02 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 -- 1068.1493 1203.2397 1250.6553 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5893 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 2 1 0.27 -0.01 -0.13 0.24 0.17 0.25 -0.42 -0.11 -0.03 3 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 4 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 5 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 6 1 0.27 -0.01 -0.13 -0.24 -0.17 -0.25 -0.42 -0.11 -0.03 7 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 8 1 0.40 0.07 -0.09 0.29 0.13 0.06 0.07 0.08 0.06 9 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 10 1 0.40 0.07 -0.09 -0.29 -0.13 -0.06 0.07 0.08 0.06 11 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 12 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 13 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 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 0.00 22 23 24 A A A Frequencies -- 1289.2022 1323.3435 1338.6746 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4569 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 2 1 0.45 0.05 -0.14 0.35 0.01 -0.15 0.23 -0.02 -0.14 3 1 0.44 0.03 -0.11 -0.45 0.03 0.20 -0.18 0.04 0.10 4 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 5 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 0.18 -0.04 -0.10 6 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 -0.23 0.02 0.14 7 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.00 8 1 0.18 -0.03 0.07 0.26 -0.01 0.10 -0.53 0.07 -0.13 9 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 -0.02 -0.06 0.00 10 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 0.53 -0.07 0.13 11 6 0.01 0.03 0.00 -0.02 0.03 -0.01 0.01 -0.07 0.01 12 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 0.25 -0.06 0.07 13 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 -0.03 0.02 -0.01 14 6 0.01 0.03 0.00 0.02 -0.03 0.01 -0.01 0.07 -0.01 15 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 -0.25 0.06 -0.07 16 1 0.06 -0.08 0.07 0.04 -0.06 0.01 0.03 -0.02 0.01 25 26 27 A A A Frequencies -- 1342.6152 1384.5545 1473.7680 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5867 1.5120 IR Inten -- 1.3927 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 2 1 -0.21 -0.05 0.03 -0.45 -0.02 0.21 0.09 0.01 -0.19 3 1 -0.07 0.00 0.03 -0.41 0.00 0.14 -0.01 -0.17 -0.05 4 6 0.03 -0.02 -0.01 -0.12 -0.03 0.02 0.03 -0.01 -0.01 5 1 -0.07 0.00 0.03 0.41 0.00 -0.14 0.01 0.17 0.05 6 1 -0.21 -0.05 0.03 0.45 0.02 -0.21 -0.09 -0.01 0.19 7 6 0.01 -0.06 0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 8 1 0.55 -0.06 0.15 0.00 0.02 -0.01 0.17 0.01 0.06 9 6 0.01 -0.06 0.01 0.01 -0.02 0.02 0.07 -0.01 0.02 10 1 0.55 -0.06 0.15 0.00 -0.02 0.01 -0.17 -0.01 -0.06 11 6 -0.03 0.07 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 12 1 -0.30 0.06 -0.08 0.14 -0.01 0.01 0.39 0.03 0.11 13 1 -0.03 0.06 -0.02 0.07 -0.11 0.05 0.22 -0.40 0.08 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 -- 1476.1863 1509.2483 1523.6876 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5105 0.0000 5.6261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 2 1 0.08 0.02 -0.11 -0.20 -0.01 -0.44 0.16 0.00 0.46 3 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.09 0.00 0.48 0.10 4 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 5 1 -0.01 -0.11 -0.04 0.02 0.47 0.09 0.00 0.48 0.10 6 1 0.08 0.02 -0.11 0.20 0.01 0.44 0.16 0.00 0.46 7 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 9 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 11 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 13 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 -0.04 0.08 -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 -0.12 0.03 -0.04 0.08 -0.02 31 32 33 A A A Frequencies -- 1731.0698 1734.3113 3021.8675 Red. masses -- 4.4525 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1305 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 2 1 0.11 0.02 0.02 0.13 0.02 0.01 -0.04 0.32 -0.02 3 1 -0.10 -0.03 0.01 -0.07 -0.03 -0.01 0.18 -0.16 0.58 4 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 5 1 0.10 0.03 -0.01 -0.07 -0.03 -0.01 -0.18 0.16 -0.58 6 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 0.04 -0.32 0.02 7 6 -0.26 0.10 -0.08 0.27 -0.10 0.08 0.00 0.00 0.00 8 1 0.25 0.13 0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 9 6 0.26 -0.10 0.08 0.27 -0.10 0.08 0.00 0.00 0.00 10 1 -0.25 -0.13 -0.06 -0.26 -0.13 -0.06 0.00 0.02 0.00 11 6 0.23 -0.12 0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 12 1 -0.31 -0.18 -0.07 0.30 0.17 0.07 0.00 0.01 0.00 13 1 0.02 0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 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 -0.03 -0.32 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3031.4717 3060.2612 3080.2219 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5902 0.0000 35.8009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 2 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 3 1 0.17 -0.15 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.35 4 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 5 1 0.17 -0.15 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.35 6 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 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 -- 3135.8316 3136.9222 3155.4694 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0002 56.1506 14.7138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 3 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 6 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 7 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 8 1 -0.01 -0.67 0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 9 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 10 1 0.01 0.68 -0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 12 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 13 1 0.14 0.09 0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 14 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 15 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 16 1 -0.14 -0.09 -0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 40 41 42 A A A Frequencies -- 3155.7270 3233.8745 3233.9021 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.2183 45.2557 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 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 0.01 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 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 -0.07 0.00 9 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 -0.17 0.01 0.00 -0.07 0.00 0.00 -0.08 0.00 11 6 -0.04 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.05 0.01 12 1 0.01 -0.55 0.03 -0.02 0.45 -0.03 0.02 -0.39 0.02 13 1 0.34 0.21 0.08 0.50 0.29 0.12 -0.44 -0.25 -0.10 14 6 0.04 -0.03 0.01 0.04 0.05 0.01 0.04 0.06 0.01 15 1 -0.01 0.55 -0.03 0.02 -0.39 0.02 0.02 -0.45 0.03 16 1 -0.34 -0.21 -0.08 -0.44 -0.25 -0.10 -0.50 -0.29 -0.12 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 110.874751352.099861373.11060 X 0.99998 -0.00351 0.00546 Y 0.00345 0.99993 0.01145 Z -0.00550 -0.01143 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27730 1.33477 1.31435 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42439 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.88 116.54 174.68 317.49 501.91 (Kelvin) 567.58 665.11 900.24 963.29 1134.32 1349.79 1350.20 1352.39 1354.46 1441.94 1487.50 1490.34 1500.05 1536.83 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 2120.42 2123.90 2171.47 2192.24 2490.62 2495.28 4347.79 4361.61 4403.03 4431.75 4511.76 4513.33 4540.01 4540.38 4652.82 4652.86 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110933 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.949 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.942867D-51 -51.025550 -117.490670 Total V=0 0.333353D+15 14.522904 33.440223 Vib (Bot) 0.198625D-63 -63.701967 -146.679200 Vib (Bot) 1 0.277469D+01 0.443215 1.020540 Vib (Bot) 2 0.254213D+01 0.405198 0.933004 Vib (Bot) 3 0.168265D+01 0.225994 0.520370 Vib (Bot) 4 0.896131D+00 -0.047629 -0.109669 Vib (Bot) 5 0.529276D+00 -0.276318 -0.636245 Vib (Bot) 6 0.453634D+00 -0.343294 -0.790464 Vib (Bot) 7 0.367247D+00 -0.435041 -1.001720 Vib (V=0) 0.702243D+02 1.846487 4.251694 Vib (V=0) 1 0.331938D+01 0.521057 1.199779 Vib (V=0) 2 0.309084D+01 0.490076 1.128442 Vib (V=0) 3 0.225537D+01 0.353217 0.813313 Vib (V=0) 4 0.152618D+01 0.183606 0.422770 Vib (V=0) 5 0.122810D+01 0.089235 0.205470 Vib (V=0) 6 0.117512D+01 0.070081 0.161368 Vib (V=0) 7 0.112038D+01 0.049365 0.113667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997896 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013970 0.000019687 0.000035784 2 1 -0.000000486 -0.000005018 -0.000008871 3 1 0.000008820 0.000003600 -0.000002514 4 6 -0.000013874 -0.000018688 -0.000035753 5 1 -0.000008927 -0.000003586 0.000002236 6 1 0.000000671 0.000004366 0.000008878 7 6 0.000021876 -0.000004960 0.000028593 8 1 -0.000008772 0.000000161 -0.000017503 9 6 -0.000021908 0.000004155 -0.000028128 10 1 0.000008669 0.000000144 0.000017280 11 6 -0.000014590 0.000014463 0.000004918 12 1 0.000002533 -0.000006295 -0.000004916 13 1 0.000009364 -0.000008470 -0.000009722 14 6 0.000014965 -0.000013653 -0.000004586 15 1 -0.000002451 0.000005984 0.000004844 16 1 -0.000009861 0.000008110 0.000009460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035784 RMS 0.000013667 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 --- 0.00054 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02853 0.02992 0.03447 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06673 Eigenvalues --- 0.07623 0.08229 0.08784 0.08859 0.11710 Eigenvalues --- 0.13024 0.14217 0.15229 0.17131 0.17256 Eigenvalues --- 0.20256 0.21387 0.24099 0.30965 0.43241 Eigenvalues --- 0.50994 0.58334 0.58604 0.69772 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96785 Eigenvalues --- 1.48136 1.48158 Angle between quadratic step and forces= 62.15 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000002 -0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y1 0.40089 0.00002 0.00000 -0.00003 -0.00003 0.40086 Z1 0.92616 0.00004 0.00000 0.00008 0.00007 0.92624 X2 -1.27276 0.00000 0.00000 -0.00001 -0.00002 -1.27278 Y2 2.46434 -0.00001 0.00000 -0.00006 -0.00006 2.46428 Z2 0.88825 -0.00001 0.00000 0.00004 0.00003 0.88828 X3 -0.46034 0.00001 0.00000 0.00018 0.00015 -0.46018 Y3 -0.10061 0.00000 0.00000 -0.00012 -0.00013 -0.10073 Z3 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 X4 1.05881 -0.00001 0.00000 -0.00004 -0.00003 1.05878 Y4 -0.40089 -0.00002 0.00000 0.00003 0.00003 -0.40086 Z4 -0.92615 -0.00004 0.00000 -0.00009 -0.00008 -0.92624 X5 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y5 0.10061 0.00000 0.00000 0.00012 0.00012 0.10073 Z5 -2.85204 0.00000 0.00000 -0.00001 -0.00001 -2.85205 X6 1.27276 0.00000 0.00000 0.00001 0.00003 1.27278 Y6 -2.46434 0.00000 0.00000 0.00005 0.00006 -2.46428 Z6 -0.88824 0.00001 0.00000 -0.00005 -0.00004 -0.88828 X7 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y7 0.83346 0.00000 0.00000 0.00008 0.00009 0.83355 Z7 -0.34122 0.00003 0.00000 0.00009 0.00012 -0.34110 X8 3.57221 -0.00001 0.00000 -0.00014 -0.00015 3.57206 Y8 2.89494 0.00000 0.00000 0.00007 0.00008 2.89502 Z8 -0.42617 -0.00002 0.00000 -0.00032 -0.00029 -0.42647 X9 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y9 -0.83346 0.00000 0.00000 -0.00008 -0.00009 -0.83355 Z9 0.34122 -0.00003 0.00000 -0.00009 -0.00013 0.34110 X10 -3.57221 0.00001 0.00000 0.00014 0.00015 -3.57205 Y10 -2.89494 0.00000 0.00000 -0.00007 -0.00008 -2.89502 Z10 0.42621 0.00002 0.00000 0.00029 0.00026 0.42647 X11 5.66762 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y11 -0.38394 0.00001 0.00000 0.00004 0.00007 -0.38387 Z11 0.28406 0.00000 0.00000 0.00015 0.00021 0.28427 X12 5.73885 0.00000 0.00000 -0.00020 -0.00019 5.73866 Y12 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z12 0.39674 0.00000 0.00000 0.00000 0.00006 0.39680 X13 7.41226 0.00001 0.00000 0.00012 0.00011 7.41237 Y13 0.61708 -0.00001 0.00000 -0.00021 -0.00018 0.61690 Z13 0.69938 -0.00001 0.00000 -0.00009 -0.00002 0.69936 X14 -5.66762 0.00001 0.00000 0.00009 0.00009 -5.66752 Y14 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38387 Z14 -0.28408 0.00000 0.00000 -0.00014 -0.00019 -0.28427 X15 -5.73885 0.00000 0.00000 0.00020 0.00019 -5.73866 Y15 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z15 -0.39677 0.00000 0.00000 0.00003 -0.00002 -0.39680 X16 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y16 -0.61708 0.00001 0.00000 0.00022 0.00019 -0.61690 Z16 -0.69939 0.00001 0.00000 0.00010 0.00003 -0.69936 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.604386D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP69|Freq|RB3LYP|6-31G(d)|C6H10|MTS110|26-Oct-2012|0||# freq b3lyp/6-31g(d) geom=connectivity||MS_anti_2_DFT_FREQ||0,1|C,-0.5 60299,0.212141,0.490105|H,-0.673515,1.304072,0.470042|H,-0.243599,-0.0 5324,1.509239|C,0.560298,-0.21214,-0.4901|H,0.243597,0.053242,-1.50923 3|H,0.673513,-1.30407,-0.470038|C,1.879457,0.441048,-0.180565|H,1.8903 3,1.531936,-0.225522|C,-1.879457,-0.441047,0.180568|H,-1.890331,-1.531 935,0.225538|C,2.999176,-0.203171,0.15032|H,3.036871,-1.28939,0.209946 |H,3.922397,0.326543,0.370096|C,-2.999174,0.203169,-0.150329|H,-3.0368 69,1.289388,-0.209964|H,-3.922394,-0.326546,-0.370102||Version=EM64W-G 09RevC.01|State=1-A|HF=-234.6117103|RMSD=2.419e-009|RMSF=1.367e-005|Ze roPoint=0.1425068|Thermal=0.1498532|Dipole=-0.000001,-0.0000002,0.0000 02|DipoleDeriv=0.017953,-0.0090548,-0.014303,-0.0714249,0.1189105,-0.0 144517,-0.0688861,-0.0204305,0.1743157,-0.0008899,0.021293,0.0137662,- 0.0024728,-0.1553113,-0.0242313,0.0122264,0.0124837,0.0326643,-0.04201 57,0.0136412,-0.0660538,-0.0238065,0.0426107,0.0420803,-0.0420734,0.02 66516,-0.1319773,0.0179543,-0.0090544,-0.0143029,-0.071425,0.1189092,- 0.0144532,-0.0688882,-0.0204303,0.1743142,-0.0420166,0.0136416,-0.0660 54,-0.0238066,0.0426109,0.0420806,-0.0420736,0.0266517,-0.1319766,-0.0 008898,0.021293,0.0137665,-0.0024726,-0.1553103,-0.0242313,0.0122268,0 .0124831,0.0326646,0.2082682,-0.0134598,0.0991326,0.1614488,0.1394152, -0.0173346,0.1884161,-0.0149296,-0.1379343,0.004146,0.0111634,-0.02463 68,-0.0261968,-0.1416377,0.0095066,-0.0422263,0.0043115,0.09665,0.2082 678,-0.0134589,0.0991348,0.1614509,0.1394158,-0.0173377,0.1884174,-0.0 149328,-0.1379333,0.0041463,0.0111629,-0.0246375,-0.0261976,-0.1416384 ,0.0095089,-0.0422271,0.0043146,0.0966493,-0.1430234,0.0606053,0.06447 34,0.0215979,0.1052009,0.0060022,0.0454934,-0.0050765,-0.2827048,0.047 731,-0.0338739,-0.0212208,0.0138575,-0.1142482,0.0127628,-0.0189706,0. 0027918,0.1203587,-0.0921697,-0.050315,-0.0511584,-0.0730036,0.00506,- 0.0143333,-0.073978,-0.0058017,0.1286279,-0.143024,0.0606052,0.0644732 ,0.0215975,0.1052012,0.0059989,0.0454905,-0.0050791,-0.282705,0.047731 2,-0.0338737,-0.0212207,0.0138574,-0.1142484,0.0127651,-0.0189704,0.00 27931,0.1203584,-0.0921687,-0.0503151,-0.0511588,-0.0730038,0.00506,-0 .0143324,-0.0739768,-0.0058007,0.1286282|Polar=93.1871673,-7.7387497,5 8.615619,10.1076113,-2.6027886,38.075588|PG=C01 [X(C6H10)]|NImag=0||0. 46120808,-0.00511558,0.58425425,0.05108234,-0.02897222,0.51281739,-0.0 5222780,0.02817054,-0.00210420,0.06011465,0.02589633,-0.30107804,0.008 40637,-0.02856168,0.32873457,-0.00252443,0.00903529,-0.05155338,-0.000 05331,-0.00750892,0.05138221,-0.06547891,0.01802553,-0.07135669,-0.001 28271,0.00076014,-0.00276603,0.07820304,0.01595646,-0.06927107,0.05821 016,0.00944945,-0.00777060,0.03070166,-0.01951784,0.06822594,-0.067993 40,0.05958711,-0.26110349,0.00008322,0.00072134,0.00017348,0.07318924, -0.06354392,0.28719759,-0.10905731,0.01710388,0.04163063,-0.00394845,0 .00182853,0.00351556,0.00458550,-0.00108964,-0.00316954,0.46120778,0.0 1710381,-0.09131743,-0.01763096,0.02444271,-0.00877733,-0.02267095,-0. 00604954,0.00233556,0.00562222,-0.00511629,0.58425654,0.04163061,-0.01 763099,-0.11269205,-0.00095347,-0.00028770,-0.00004413,0.02469933,-0.0 1018546,-0.02277668,0.05108226,-0.02897235,0.51281716,0.00458546,-0.00 604954,0.02469935,0.00093297,-0.00019205,-0.00100671,-0.00366794,0.001 43313,0.00370373,-0.06547897,0.01802576,-0.07135717,0.07820323,-0.0010 8963,0.00233556,-0.01018549,-0.00076947,0.00061955,-0.00013405,0.00143 314,0.00059397,-0.00166292,0.01595661,-0.06927115,0.05821046,-0.019518 06,0.06822603,-0.00316953,0.00562223,-0.02277676,-0.00037504,-0.000291 93,0.00088523,0.00370374,-0.00166292,-0.00185163,-0.06799378,0.0595875 2,-0.26110380,0.07318964,-0.06354429,0.28719791,-0.00394845,0.02444271 ,-0.00095348,-0.00335979,0.00091853,0.00363174,0.00093296,-0.00076947, -0.00037504,-0.05222760,0.02817060,-0.00210412,-0.00128271,0.00944950, 0.00008324,0.06011444,0.00182853,-0.00877730,-0.00028770,0.00091852,0. 00088786,-0.00139322,-0.00019205,0.00061955,-0.00029193,0.02589641,-0. 30108036,0.00840622,0.00076013,-0.00777062,0.00072133,-0.02856180,0.32 873680,0.00351556,-0.02267098,-0.00004413,0.00363174,-0.00139323,-0.00 224182,-0.00100671,-0.00013404,0.00088522,-0.00252433,0.00903513,-0.05 155307,-0.00276603,0.03070171,0.00017350,-0.00005334,-0.00750873,0.051 38194,-0.03252988,-0.00778251,-0.00006609,0.00149624,-0.00090921,-0.00 105044,0.00218882,-0.00041552,-0.00201730,-0.17725077,-0.05554145,-0.0 2872741,-0.01310971,-0.00391306,-0.00397366,0.00197561,0.00078583,0.00 058571,0.72193097,0.00735449,0.00719074,0.00495838,0.00158963,0.000171 31,-0.00013937,-0.00047775,-0.00005417,-0.00016830,-0.05073269,-0.1213 4601,-0.01167663,0.00908249,0.00504273,0.00172767,-0.03167704,-0.01651 933,-0.00748622,-0.13081973,0.67704961,0.01677482,0.01163846,0.0066323 7,-0.00037740,0.00002456,0.00042992,0.00080328,0.00039353,0.00062789,- 0.02762270,-0.01238912,-0.08123712,-0.02849136,-0.01474889,-0.00401653 ,0.00118761,0.00091470,-0.00013310,0.15461048,-0.05846218,0.19555558,0 .00197350,-0.00079776,-0.00058449,-0.00043318,0.00075455,0.00022444,-0 .00007466,0.00002733,0.00013614,0.00114324,-0.02781732,0.00160101,0.00 085164,0.00072805,-0.00033049,-0.00474498,-0.00238403,-0.00134426,-0.0 5664810,-0.00673357,-0.00388214,0.05775366,0.00061857,0.00002258,-0.00 029420,-0.00072804,0.00049327,0.00035542,-0.00005159,-0.00004190,0.000 05198,0.00151091,-0.01253715,0.00085847,-0.00025162,0.00045066,-0.0003 6575,-0.00248362,0.00001241,-0.00076724,-0.00304065,-0.32321943,0.0121 5451,0.00349373,0.34709051,-0.00052391,0.00014938,0.00024907,0.0000587 3,0.00005583,0.00014822,0.00007306,0.00009289,-0.00012262,-0.00028089, -0.00731920,0.00253968,0.00096233,0.00036635,0.00040584,-0.00171208,-0 .00076628,0.00137043,-0.00395962,0.01099072,-0.04234184,0.00834787,-0. 01344373,0.02897284,-0.17725112,-0.05554181,-0.02872783,0.00197559,0.0 0078581,0.00058577,-0.01310960,-0.00391305,-0.00397361,-0.03253001,-0. 00778252,-0.00006602,0.00218881,-0.00041552,-0.00201731,0.00149624,-0. 00090921,-0.00105044,-0.00285447,0.00131883,0.00240211,-0.00009909,-0. 00019520,-0.00005413,0.72193053,-0.05073308,-0.12134603,-0.01167666,-0 .03167702,-0.01651942,-0.00748618,0.00908249,0.00504268,0.00172772,0.0 0735446,0.00719077,0.00495841,-0.00047776,-0.00005417,-0.00016830,0.00 158962,0.00017131,-0.00013938,0.00131883,-0.00214407,-0.00265798,0.000 14652,0.00046689,0.00005485,-0.13081786,0.67704715,-0.02762293,-0.0123 8900,-0.08123726,0.00118767,0.00091477,-0.00013305,-0.02849138,-0.0147 4892,-0.00401659,0.01677474,0.01163845,0.00663239,0.00080332,0.0003935 3,0.00062788,-0.00037741,0.00002456,0.00042992,0.00240212,-0.00265796, -0.00284107,-0.00006644,0.00017831,-0.00003796,0.15461469,-0.05846820, 0.19555860,0.00114319,-0.02781735,0.00160123,-0.00474497,-0.00238404,- 0.00134425,0.00085166,0.00072805,-0.00033048,0.00197348,-0.00079775,-0 .00058450,-0.00007465,0.00002733,0.00013614,-0.00043318,0.00075455,0.0 0022444,-0.00009910,0.00014652,-0.00006645,0.00013102,0.00022447,0.000 03987,-0.05664818,-0.00673384,-0.00388215,0.05775374,0.00151085,-0.012 53726,0.00085860,-0.00248364,0.00001240,-0.00076722,-0.00025160,0.0004 5068,-0.00036575,0.00061855,0.00002256,-0.00029420,-0.00005159,-0.0000 4190,0.00005198,-0.00072804,0.00049327,0.00035542,-0.00019521,0.000466 89,0.00017831,0.00022447,0.00007621,-0.00000837,-0.00304095,-0.3232179 1,0.01215774,0.00349414,0.34708903,-0.00028101,-0.00731923,0.00253974, -0.00171211,-0.00076632,0.00137043,0.00096234,0.00036633,0.00040586,-0 .00052392,0.00014936,0.00024905,0.00007306,0.00009289,-0.00012262,0.00 005874,0.00005583,0.00014821,-0.00005412,0.00005484,-0.00003796,0.0000 3987,-0.00000837,-0.00002709,-0.00395961,0.01099409,-0.04234232,0.0083 4802,-0.01344735,0.02897341,0.00020204,-0.00208427,-0.00328358,-0.0002 6316,0.00029452,0.00013443,-0.00000571,-0.00011300,0.00065140,-0.02969 629,0.01209372,-0.01000022,-0.00199443,-0.00123886,0.00003420,0.001497 13,0.00173312,0.00060167,-0.42838687,0.18753164,-0.10968019,0.00264614 ,-0.00159868,-0.00088101,-0.00008864,0.00091313,0.00104426,0.00000775, -0.00006989,-0.00002940,0.77068291,-0.00286579,-0.00160402,-0.00090212 ,-0.00026124,0.00041000,0.00005219,0.00037704,0.00000333,-0.00010924,- 0.01034227,0.01202396,-0.00282909,-0.00344917,-0.00068442,-0.00158839, -0.00112873,0.00142478,-0.00047637,0.18531617,-0.22408049,0.05795318,0 .02985987,-0.01433941,0.00911163,-0.00057335,0.00094002,0.00073410,0.0 0006911,-0.00005802,-0.00002350,-0.08123343,0.69096345,0.00105699,-0.0 0093853,-0.00154667,-0.00009709,0.00010339,0.00000820,-0.00049426,0.00 000824,0.00075547,-0.00984707,0.00296201,0.00377654,-0.00037532,-0.000 11795,0.00001219,0.00062420,0.00042455,-0.00037261,-0.10986200,0.05849 728,-0.07921673,-0.00218006,0.00052921,0.00496160,-0.00002596,0.000200 82,0.00055654,0.00001472,-0.00000581,-0.00001952,0.18107380,-0.0493008 9,0.15427638,-0.00034800,-0.00010351,-0.00008012,0.00008841,-0.0001450 6,-0.00005093,-0.00003885,0.00000297,0.00001711,0.00128556,0.00205312, 0.00252232,0.00039112,-0.00017252,0.00013682,-0.00013363,-0.00090012,- 0.00009070,0.00305829,0.02824427,-0.00190422,-0.00301850,0.00226743,-0 .00421988,-0.00007371,0.00003851,0.00004982,-0.00003713,-0.00002954,-0 .00000315,-0.05762772,0.00279943,-0.00627231,0.05283185,0.00012534,0.0 0028325,0.00010616,-0.00017913,0.00003763,0.00007256,0.00004349,-0.000 04418,-0.00004459,-0.00170625,0.00095391,-0.00087078,-0.00008576,0.000 23322,-0.00004124,0.00103075,0.00084182,0.00024846,-0.00070159,-0.0144 0991,0.00059102,0.00243549,0.00018180,0.00117398,0.00004924,-0.0000517 7,-0.00008472,0.00002021,0.00001956,0.00000939,0.00628607,-0.33444573, 0.01550040,-0.00951223,0.35681095,0.00085808,0.00023499,0.00059628,0.0 0011531,-0.00015339,-0.00008583,0.00008054,0.00002951,0.00002681,0.002 53067,0.00028667,-0.00772616,-0.00127378,0.00003504,-0.00017271,-0.000 15176,-0.00032379,0.00018016,-0.00071194,0.00831127,0.00464252,-0.0041 6646,0.00115880,0.01102715,0.00018934,-0.00029338,-0.00026587,-0.00002 781,0.00000825,0.00000481,-0.00622179,0.01432643,-0.03692347,0.0083012 9,-0.01777642,0.02648887,0.00013469,-0.00015176,-0.00038211,-0.0000676 5,0.00004318,0.00001830,-0.00000173,-0.00000190,0.00012035,0.00000504, 0.00355466,-0.00399681,-0.00149853,-0.00036558,-0.00021283,0.00035636, 0.00007747,0.00017490,-0.01956729,-0.01592471,-0.00503275,0.00053463,0 .00034188,0.00220680,-0.00004139,0.00014600,0.00018482,0.00001404,-0.0 0000817,-0.00002459,-0.25662447,-0.11820214,-0.05365484,0.00362182,0.0 0217584,0.00039467,0.27319153,0.00014139,0.00042318,0.00008093,-0.0000 6271,0.00000516,0.00004327,0.00000666,-0.00004426,-0.00006238,0.001316 85,-0.00155630,0.00102869,0.00034682,0.00040567,0.00016830,0.00025006, 0.00050704,0.00006745,0.01636066,0.01106515,0.00386802,-0.00003098,0.0 0136763,-0.00044756,0.00006153,-0.00010126,-0.00010751,0.00000433,0.00 001438,0.00000362,-0.12227872,-0.13031327,-0.02781216,-0.02451691,-0.0 1042790,-0.00589367,0.12836942,0.12862927,-0.00225127,-0.00116812,-0.0 0112224,-0.00001084,0.00009775,-0.00000225,0.00002208,-0.00008486,-0.0 0017785,-0.00323547,0.00157288,0.01319086,0.00223060,0.00064073,0.0001 3706,0.00013432,-0.00002328,-0.00014477,-0.00702377,-0.00444424,0.0010 5303,0.00222672,-0.00035534,-0.00713129,-0.00031535,0.00058730,0.00059 238,-0.00000862,-0.00005452,0.00000069,-0.05330660,-0.02678532,-0.0462 7162,0.00160367,0.00110451,0.00213549,0.06019658,0.02904997,0.03791098 ,-0.02969612,0.01209367,-0.01000043,0.00149713,0.00173311,0.00060165,- 0.00199446,-0.00123887,0.00003419,0.00020207,-0.00208425,-0.00328360,- 0.00000571,-0.00011300,0.00065140,-0.00026316,0.00029452,0.00013443,-0 .00008864,0.00091313,0.00104426,0.00000775,-0.00006988,-0.00002940,-0. 42838606,0.18753054,-0.10968399,0.00264616,-0.00159869,-0.00088098,-0. 00029851,-0.00028420,-0.00000117,-0.00000792,0.00001884,0.00007526,-0. 00004224,0.00003000,-0.00021107,0.77068337,-0.01034228,0.01202395,-0.0 0282922,-0.00112872,0.00142478,-0.00047638,-0.00344919,-0.00068444,-0. 00158841,-0.00286577,-0.00160400,-0.00090213,0.00037704,0.00000333,-0. 00010924,-0.00026124,0.00040999,0.00005220,-0.00057335,0.00094001,0.00 073410,0.00006911,-0.00005802,-0.00002350,0.18531500,-0.22407948,0.057 95563,0.02985977,-0.01433935,0.00911199,-0.00028420,-0.00028248,-0.000 04719,-0.00002007,0.00001220,0.00006098,-0.00006125,0.00003011,-0.0001 7640,-0.08123078,0.69096170,-0.00984711,0.00296199,0.00377644,0.000624 23,0.00042455,-0.00037260,-0.00037533,-0.00011796,0.00001218,0.0010570 4,-0.00093853,-0.00154670,-0.00049427,0.00000824,0.00075548,-0.0000970 9,0.00010339,0.00000820,-0.00002595,0.00020082,0.00055654,0.00001472,- 0.00000581,-0.00001952,-0.10986561,0.05849970,-0.07921894,-0.00218038, 0.00052942,0.00496149,-0.00000117,-0.00004719,0.00008494,-0.00000474,- 0.00000149,0.00002802,0.00004511,-0.00000185,-0.00010925,0.18107763,-0 .04930616,0.15427877,0.00128553,0.00205312,0.00252235,-0.00013362,-0.0 0090012,-0.00009070,0.00039113,-0.00017253,0.00013682,-0.00034800,-0.0 0010351,-0.00008013,-0.00003885,0.00000297,0.00001712,0.00008841,-0.00 014505,-0.00005093,-0.00007371,0.00003851,0.00004982,-0.00003713,-0.00 002954,-0.00000315,0.00305833,0.02824419,-0.00190447,-0.00301845,0.002 26738,-0.00421996,-0.00000792,-0.00002007,-0.00000474,0.00000562,-0.00 000653,0.00000668,0.00000279,0.00000075,-0.00001167,-0.05762785,0.0027 9939,-0.00627239,0.05283189,-0.00170622,0.00095391,-0.00087086,0.00103 075,0.00084182,0.00024846,-0.00008577,0.00023323,-0.00004124,0.0001253 5,0.00028325,0.00010616,0.00004349,-0.00004418,-0.00004459,-0.00017913 ,0.00003763,0.00007256,0.00004925,-0.00005177,-0.00008472,0.00002021,0 .00001956,0.00000939,-0.00070158,-0.01440985,0.00059119,0.00243544,0.0 0018183,0.00117407,0.00001885,0.00001220,-0.00000149,-0.00000653,0.000 00437,-0.00000401,0.00000622,0.00000076,0.00001678,0.00628591,-0.33444 439,0.01550281,-0.00951208,0.35680962,0.00253076,0.00028662,-0.0077261 1,-0.00015177,-0.00032382,0.00018016,-0.00127377,0.00003504,-0.0001727 1,0.00085808,0.00023499,0.00059628,0.00008054,0.00002950,0.00002681,0. 00011532,-0.00015339,-0.00008583,0.00018934,-0.00029338,-0.00026588,-0 .00002781,0.00000825,0.00000481,-0.00071201,0.00831159,0.00464240,-0.0 0416657,0.00115895,0.01102709,0.00007526,0.00006098,0.00002802,0.00000 668,-0.00000401,-0.00002154,0.00000171,-0.00000727,0.00006547,-0.00622 188,0.01432872,-0.03692388,0.00830145,-0.01777914,0.02648935,0.0000050 9,0.00355462,-0.00399690,0.00035635,0.00007746,0.00017490,-0.00149854, -0.00036559,-0.00021284,0.00013471,-0.00015175,-0.00038209,-0.00000173 ,-0.00000190,0.00012035,-0.00006765,0.00004318,0.00001830,-0.00004139, 0.00014599,0.00018482,0.00001404,-0.00000817,-0.00002459,-0.01956723,- 0.01592472,-0.00503267,0.00053462,0.00034191,0.00220682,-0.00004224,-0 .00006124,0.00004511,0.00000279,0.00000622,0.00000171,-0.00001760,0.00 000084,-0.00003932,-0.25662582,-0.11820347,-0.05365469,0.00362183,0.00 217585,0.00039466,0.27319276,0.00131682,-0.00155628,0.00102884,0.00025 006,0.00050704,0.00006745,0.00034685,0.00040568,0.00016830,0.00014136, 0.00042317,0.00008092,0.00000666,-0.00004426,-0.00006238,-0.00006271,0 .00000516,0.00004327,0.00006153,-0.00010126,-0.00010750,0.00000433,0.0 0001438,0.00000362,0.01636064,0.01106515,0.00386801,-0.00003095,0.0013 6762,-0.00044765,0.00002999,0.00003011,-0.00000186,0.00000075,0.000000 76,-0.00000727,0.00000084,-0.00000535,0.00002215,-0.12228004,-0.130313 92,-0.02781193,-0.02451689,-0.01042798,-0.00589363,0.12837077,0.128629 99,-0.00323557,0.00157299,0.01319080,0.00013432,-0.00002327,-0.0001447 7,0.00223057,0.00064073,0.00013707,-0.00225128,-0.00116812,-0.00112224 ,0.00002208,-0.00008486,-0.00017785,-0.00001084,0.00009775,-0.00000225 ,-0.00031535,0.00058730,0.00059238,-0.00000861,-0.00005452,0.00000069, -0.00702404,-0.00444438,0.00105296,0.00222677,-0.00035544,-0.00713128, -0.00021107,-0.00017640,-0.00010925,-0.00001167,0.00001678,0.00006547, -0.00003932,0.00002215,-0.00012668,-0.05330630,-0.02678498,-0.04627118 ,0.00160389,0.00110463,0.00213555,0.06019642,0.02904964,0.03791058||-0 .00001397,-0.00001969,-0.00003578,0.00000049,0.00000502,0.00000887,-0. 00000882,-0.00000360,0.00000251,0.00001387,0.00001869,0.00003575,0.000 00893,0.00000359,-0.00000224,-0.00000067,-0.00000437,-0.00000888,-0.00 002188,0.00000496,-0.00002859,0.00000877,-0.00000016,0.00001750,0.0000 2191,-0.00000416,0.00002813,-0.00000867,-0.00000014,-0.00001728,0.0000 1459,-0.00001446,-0.00000492,-0.00000253,0.00000629,0.00000492,-0.0000 0936,0.00000847,0.00000972,-0.00001496,0.00001365,0.00000459,0.0000024 5,-0.00000598,-0.00000484,0.00000986,-0.00000811,-0.00000946|||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 5 minutes 37.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 20:00:52 2012.