Entering Link 1 = C:\G09W\l1.exe PID= 3224. 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 05-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\HEXADIENE_CI_631G_freq6.chk --------------------------------------------------------------- # 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=-5/1,2,3; 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.99917 -0.20317 -0.15033 C 1.87946 0.44105 0.18057 H 3.92239 0.32655 -0.3701 H 3.03687 -1.28939 -0.20996 H 1.89033 1.53193 0.22554 C 0.5603 -0.21214 0.49011 H 0.67351 -1.30407 0.47004 H 0.2436 0.05324 1.50924 C -0.5603 0.21214 -0.4901 H -0.67351 1.30407 -0.47003 H -0.2436 -0.05324 -1.50923 C -1.87946 -0.44105 -0.18057 H -1.89033 -1.53193 -0.22553 C -2.99918 0.20317 0.15032 H -3.9224 -0.32655 0.3701 H -3.03687 1.28939 0.20995 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 2.999174 -0.203169 -0.150328 2 6 0 1.879457 0.441046 0.180570 3 1 0 3.922393 0.326547 -0.370104 4 1 0 3.036870 -1.289388 -0.209964 5 1 0 1.890330 1.531934 0.225538 6 6 0 0.560299 -0.212143 0.490105 7 1 0 0.673513 -1.304073 0.470037 8 1 0 0.243596 0.053237 1.509238 9 6 0 -0.560298 0.212142 -0.490101 10 1 0 -0.673512 1.304073 -0.470034 11 1 0 -0.243595 -0.053237 -1.509234 12 6 0 -1.879456 -0.441046 -0.180566 13 1 0 -1.890328 -1.531934 -0.225528 14 6 0 -2.999176 0.203169 0.150322 15 1 0 -3.922395 -0.326547 0.370096 16 1 0 -3.036874 1.289388 0.209951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.086846 2.118948 0.000000 4 H 1.088508 2.118142 1.849606 0.000000 5 H 2.093178 1.091869 2.436602 3.076373 0.000000 6 C 2.521576 1.504209 3.511954 2.789974 2.209249 7 H 2.646798 2.140919 3.730949 2.459283 3.095700 8 H 3.226936 2.142848 4.140069 3.544105 2.558547 9 C 3.599690 2.540591 4.485756 3.908028 2.873946 10 H 3.982790 2.772319 4.699775 4.534381 2.666276 11 H 3.519184 2.758098 4.335586 3.738666 3.174246 12 C 4.884519 3.877877 5.855474 4.989069 4.274208 13 H 5.067396 4.274207 6.104308 4.933189 4.887138 14 C 6.019610 4.884523 6.942203 6.228273 5.067400 15 H 6.942203 5.855477 7.906651 7.049461 6.104312 16 H 6.228274 4.989074 7.049463 6.611867 4.933195 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762685 0.000000 9 C 1.548082 2.177857 2.160753 0.000000 10 H 2.177858 3.082310 2.514596 1.097968 0.000000 11 H 2.160753 2.514596 3.059390 1.099709 1.762684 12 C 2.540591 2.772319 2.758098 1.504209 2.140919 13 H 2.873944 2.666273 3.174242 2.209249 3.095700 14 C 3.599694 3.982793 3.519191 2.521576 2.646799 15 H 4.485759 4.699778 4.335592 3.511954 3.730949 16 H 3.908035 4.534386 3.738676 2.789975 2.459283 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558549 1.091868 0.000000 14 C 3.226933 1.333519 2.093177 0.000000 15 H 4.140066 2.118947 2.436601 1.086845 0.000000 16 H 3.544100 2.118141 3.076372 1.088507 1.849605 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 2.999174 -0.203169 -0.150328 2 6 0 1.879457 0.441046 0.180570 3 1 0 3.922393 0.326547 -0.370104 4 1 0 3.036870 -1.289388 -0.209964 5 1 0 1.890330 1.531934 0.225538 6 6 0 0.560299 -0.212143 0.490105 7 1 0 0.673513 -1.304073 0.470037 8 1 0 0.243596 0.053237 1.509238 9 6 0 -0.560298 0.212142 -0.490101 10 1 0 -0.673512 1.304073 -0.470034 11 1 0 -0.243595 -0.053237 -1.509234 12 6 0 -1.879456 -0.441046 -0.180566 13 1 0 -1.890328 -1.531934 -0.225528 14 6 0 -2.999176 0.203169 0.150322 15 1 0 -3.922395 -0.326547 0.370096 16 1 0 -3.036874 1.289388 0.209951 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772953 1.3347693 1.3143454 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 211.4859693508 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=19990935. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611711616 A.U. after 12 cycles Convg = 0.5347D-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=19464569. 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= 5.86D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.30D-08 4.21D-05. 14 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.60D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-14 1.39D-08. Inverted reduced A of dimension 257 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 0.24366 0.29683 0.31243 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53183 0.54844 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70384 Alpha virt. eigenvalues -- 0.74651 0.76286 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 1.30961 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 5.007069 0.684985 0.365378 0.368716 -0.047492 -0.032344 2 C 0.684985 4.770357 -0.024701 -0.035268 0.367102 0.388355 3 H 0.365378 -0.024701 0.568437 -0.043773 -0.008201 0.004904 4 H 0.368716 -0.035268 -0.043773 0.574891 0.006120 -0.012412 5 H -0.047492 0.367102 -0.008201 0.006120 0.610151 -0.056900 6 C -0.032344 0.388355 0.004904 -0.012412 -0.056900 5.054562 7 H -0.006774 -0.037946 0.000054 0.007093 0.005400 0.367803 8 H 0.000816 -0.032392 -0.000207 0.000154 -0.001951 0.363106 9 C -0.001595 -0.041024 -0.000103 0.000191 -0.002107 0.351929 10 H 0.000082 -0.002065 0.000005 0.000020 0.004042 -0.038447 11 H 0.001651 0.000502 -0.000051 0.000066 -0.000168 -0.044005 12 C -0.000045 0.003959 0.000002 -0.000008 0.000030 -0.041024 13 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002107 14 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001595 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006774 0.000816 -0.001595 0.000082 0.001651 -0.000045 2 C -0.037946 -0.032392 -0.041024 -0.002065 0.000502 0.003959 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 H 0.007093 0.000154 0.000191 0.000020 0.000066 -0.000008 5 H 0.005400 -0.001951 -0.002107 0.004042 -0.000168 0.000030 6 C 0.367803 0.363106 0.351929 -0.038447 -0.044005 -0.041024 7 H 0.597696 -0.035494 -0.038447 0.005350 -0.004591 -0.002065 8 H -0.035494 0.596261 -0.044005 -0.004591 0.006301 0.000502 9 C -0.038447 -0.044005 5.054562 0.367803 0.363106 0.388355 10 H 0.005350 -0.004591 0.367803 0.597697 -0.035494 -0.037946 11 H -0.004591 0.006301 0.363106 -0.035494 0.596261 -0.032392 12 C -0.002065 0.000502 0.388355 -0.037946 -0.032392 4.770357 13 H 0.004042 -0.000168 -0.056900 0.005400 -0.001951 0.367102 14 C 0.000082 0.001651 -0.032344 -0.006774 0.000816 0.684985 15 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024701 16 H 0.000020 0.000066 -0.012412 0.007093 0.000154 -0.035268 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 C 0.000030 -0.000045 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 -0.000103 0.000191 7 H 0.004042 0.000082 0.000005 0.000020 8 H -0.000168 0.001651 -0.000051 0.000066 9 C -0.056900 -0.032344 0.004904 -0.012412 10 H 0.005400 -0.006774 0.000054 0.007093 11 H -0.001951 0.000816 -0.000207 0.000154 12 C 0.367102 0.684985 -0.024701 -0.035268 13 H 0.610152 -0.047492 -0.008201 0.006120 14 C -0.047492 5.007069 0.365378 0.368716 15 H -0.008201 0.365378 0.568437 -0.043773 16 H 0.006120 0.368716 -0.043773 0.574891 Mulliken atomic charges: 1 1 C -0.340447 2 C -0.041844 3 H 0.138255 4 H 0.134211 5 H 0.123966 6 C -0.301913 7 H 0.137772 8 H 0.150001 9 C -0.301913 10 H 0.137772 11 H 0.150002 12 C -0.041844 13 H 0.123966 14 C -0.340447 15 H 0.138255 16 H 0.134211 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067982 2 C 0.082122 6 C -0.014140 9 C -0.014140 12 C 0.082122 14 C -0.067982 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106850 2 C 0.069853 3 H 0.013856 4 H 0.017963 5 H -0.013613 6 C 0.103741 7 H -0.041184 8 H -0.043765 9 C 0.103741 10 H -0.041185 11 H -0.043766 12 C 0.069853 13 H -0.013613 14 C -0.106850 15 H 0.013856 16 H 0.017963 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075031 2 C 0.056241 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.018791 7 H 0.000000 8 H 0.000000 9 C 0.018791 10 H 0.000000 11 H 0.000000 12 C 0.056240 13 H 0.000000 14 C -0.075031 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2719 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= -38.3821 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= -1.1431 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1427 YY= 2.4376 ZZ= -2.2949 XY= 0.1567 XZ= -1.1431 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5359 YYYY= -100.4547 ZZZZ= -83.7472 XXXY= 8.2918 XXXZ= -27.3123 YYYX= -1.1988 YYYZ= 0.9522 ZZZX= 0.3396 ZZZY= 0.9002 XXYY= -187.1081 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= -0.4445 ZZXY= 0.0973 N-N= 2.114859693508D+02 E-N=-9.649385000949D+02 KE= 2.322230866192D+02 Exact polarizability: 93.183 -7.739 58.613 -10.108 2.603 38.074 Approx polarizability: 117.304 -18.328 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 --- -0.0012 -0.0008 -0.0007 1.2945 3.1483 9.3754 Low frequencies --- 73.8320 80.7551 120.9284 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 -- 73.8320 80.7551 120.9283 Red. masses -- 2.7082 2.6814 2.4753 Frc consts -- 0.0087 0.0103 0.0213 IR Inten -- 0.0178 0.1194 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 6 -0.02 0.00 -0.10 -0.05 0.00 0.04 -0.03 0.03 0.13 3 1 0.07 -0.04 0.25 -0.02 0.32 0.13 -0.11 -0.06 -0.13 4 1 0.10 -0.04 0.45 0.19 0.19 -0.09 -0.23 -0.01 -0.27 5 1 -0.06 0.01 -0.32 -0.19 -0.01 0.16 0.06 0.02 0.29 6 6 -0.04 0.02 -0.12 0.01 -0.18 -0.07 -0.06 0.08 0.11 7 1 -0.05 0.02 -0.10 0.11 -0.17 -0.16 -0.06 0.08 0.29 8 1 -0.05 0.04 -0.13 -0.05 -0.30 -0.06 -0.19 0.25 0.02 9 6 -0.04 0.02 -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 -0.16 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 0.07 -0.04 0.25 -0.02 0.32 0.13 0.11 0.06 0.13 16 1 0.10 -0.04 0.45 0.19 0.19 -0.09 0.23 0.01 0.27 4 5 6 A A A Frequencies -- 220.5917 348.9468 394.8988 Red. masses -- 1.7675 2.4938 1.9835 Frc consts -- 0.0507 0.1789 0.1822 IR Inten -- 0.1579 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 6 0.04 0.01 0.10 0.17 0.01 0.04 0.02 0.15 -0.01 3 1 0.08 -0.12 0.26 0.21 -0.01 0.18 0.08 -0.30 0.12 4 1 -0.17 -0.04 -0.27 0.11 0.01 -0.28 -0.38 -0.06 -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 -0.03 0.04 -0.20 0.06 0.08 0.16 0.23 0.06 -0.23 8 1 -0.10 -0.04 -0.13 0.11 0.22 -0.02 0.09 -0.17 -0.01 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 0.08 -0.12 0.26 -0.21 0.01 -0.18 -0.08 0.30 -0.12 16 1 -0.17 -0.04 -0.27 -0.11 -0.01 0.28 0.38 0.06 0.01 7 8 9 A A A Frequencies -- 462.4898 625.9375 669.5640 Red. masses -- 1.9627 1.5557 1.4828 Frc consts -- 0.2473 0.3591 0.3917 IR Inten -- 2.9012 0.0000 19.9719 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 6 0.00 -0.13 0.00 0.08 0.03 0.11 -0.04 0.02 -0.12 3 1 0.00 0.26 0.11 -0.05 -0.05 -0.49 0.13 -0.05 0.47 4 1 0.33 0.04 -0.18 0.06 -0.03 0.31 -0.14 0.02 -0.28 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 -0.30 0.04 0.19 0.11 0.00 -0.11 0.06 -0.03 0.20 8 1 -0.06 0.28 -0.03 -0.09 -0.19 0.05 0.18 0.13 0.05 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 0.00 0.26 0.11 0.05 0.05 0.49 0.13 -0.05 0.47 16 1 0.33 0.04 -0.18 -0.06 0.03 -0.31 -0.14 0.02 -0.28 10 11 12 A A A Frequencies -- 788.3454 938.4231 938.5856 Red. masses -- 1.2180 2.0354 1.3487 Frc consts -- 0.4460 1.0561 0.7000 IR Inten -- 4.0643 9.7187 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 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.02 3 1 0.00 -0.06 -0.10 -0.26 0.34 0.28 -0.20 0.12 -0.45 4 1 -0.10 0.01 0.05 0.32 -0.02 0.14 -0.02 0.01 -0.46 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 0.05 -0.06 0.45 0.17 0.07 -0.04 0.05 0.03 -0.04 8 1 -0.16 0.40 -0.24 0.16 0.08 -0.04 0.02 0.00 -0.01 9 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 10 1 0.05 -0.06 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 0.00 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 0.00 -0.06 -0.10 -0.26 0.34 0.28 0.21 -0.12 0.45 16 1 -0.10 0.01 0.05 0.32 -0.02 0.14 0.02 -0.01 0.46 13 14 15 A A A Frequencies -- 940.0751 941.9091 1002.5968 Red. masses -- 1.4072 1.4226 1.8460 Frc consts -- 0.7327 0.7436 1.0933 IR Inten -- 63.9822 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 6 0.03 0.02 0.03 0.02 0.02 -0.03 0.02 0.05 -0.05 3 1 0.21 -0.13 0.43 0.21 -0.31 -0.19 0.14 -0.07 0.15 4 1 0.04 -0.02 0.47 -0.38 0.03 -0.07 -0.02 0.00 -0.24 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 -0.05 -0.02 0.02 -0.19 -0.12 0.18 -0.03 0.04 -0.22 8 1 -0.06 -0.02 0.00 0.03 0.11 0.00 -0.38 -0.30 0.09 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 0.21 -0.13 0.43 -0.21 0.31 0.19 -0.14 0.07 -0.15 16 1 0.04 -0.02 0.47 0.38 -0.03 0.07 0.02 0.00 0.24 16 17 18 A A A Frequencies -- 1033.8852 1035.8652 1042.7537 Red. masses -- 2.4782 1.0884 1.3266 Frc consts -- 1.5607 0.6881 0.8499 IR Inten -- 0.0000 19.6479 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 6 -0.02 -0.01 -0.02 0.02 0.01 0.05 -0.02 0.01 -0.09 3 1 -0.03 0.09 0.26 0.03 0.03 0.24 -0.05 0.02 -0.18 4 1 0.02 0.00 -0.27 -0.01 0.01 -0.34 0.10 -0.02 0.27 5 1 -0.04 0.00 -0.23 -0.05 0.04 -0.54 0.20 -0.02 0.55 6 6 0.15 -0.06 0.20 -0.01 0.00 0.01 0.00 -0.01 0.07 7 1 0.34 -0.04 0.11 0.08 0.01 0.03 0.05 0.00 -0.06 8 1 0.15 -0.17 0.22 -0.11 -0.05 -0.01 -0.03 -0.09 0.08 9 6 -0.15 0.06 -0.20 -0.01 0.00 0.01 0.00 0.01 -0.07 10 1 -0.34 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 0.23 -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 0.03 -0.09 -0.26 0.03 0.03 0.24 0.05 -0.02 0.18 16 1 -0.02 0.00 0.27 -0.01 0.01 -0.34 -0.10 0.02 -0.27 19 20 21 A A A Frequencies -- 1068.1672 1203.3784 1251.2760 Red. masses -- 1.3458 2.0958 1.4136 Frc consts -- 0.9047 1.7881 1.3040 IR Inten -- 9.5831 0.0000 0.6575 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 6 0.02 0.07 -0.04 0.06 0.13 -0.01 0.06 0.08 0.02 3 1 -0.13 0.17 0.00 -0.18 0.21 0.06 -0.13 0.14 0.01 4 1 0.29 -0.04 0.01 0.26 -0.03 -0.07 0.14 -0.02 -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 0.27 0.00 0.12 -0.24 -0.17 0.25 -0.43 -0.11 0.03 8 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 0.44 0.11 0.07 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 -0.13 0.17 0.00 0.18 -0.21 -0.06 -0.13 0.14 0.01 16 1 0.29 -0.04 0.01 -0.26 0.03 0.07 0.14 -0.02 -0.02 22 23 24 A A A Frequencies -- 1289.2146 1323.8708 1339.0249 Red. masses -- 1.2798 1.1074 1.2593 Frc consts -- 1.2533 1.1436 1.3304 IR Inten -- 6.4152 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.03 0.03 0.01 -0.01 0.07 0.01 2 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 -0.02 -0.06 0.00 3 1 0.05 -0.07 -0.07 -0.04 0.06 0.01 0.03 -0.02 -0.01 4 1 -0.06 0.02 0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 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 0.44 0.05 0.14 -0.36 -0.01 -0.16 0.23 -0.02 0.14 8 1 0.45 0.03 0.12 0.44 -0.03 0.19 -0.17 0.03 -0.10 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 -0.44 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 0.03 -0.03 -0.01 0.01 -0.07 -0.01 15 1 0.05 -0.07 -0.07 0.04 -0.06 -0.01 -0.03 0.02 0.01 16 1 -0.06 0.02 0.04 0.14 -0.03 -0.04 0.25 -0.06 -0.07 25 26 27 A A A Frequencies -- 1342.9833 1383.8893 1473.8981 Red. masses -- 1.2419 1.4073 1.1806 Frc consts -- 1.3197 1.5880 1.5111 IR Inten -- 1.3969 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 6 -0.01 0.06 0.01 -0.01 0.02 0.02 -0.07 0.01 0.02 3 1 0.03 -0.06 -0.02 0.07 -0.11 -0.05 0.22 -0.40 -0.08 4 1 0.30 -0.06 -0.08 0.14 -0.01 -0.01 0.39 0.03 -0.11 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 0.20 0.04 0.03 0.44 0.02 0.21 -0.09 -0.01 -0.19 8 1 0.07 0.00 0.03 0.42 -0.01 0.14 0.01 0.17 -0.05 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 0.03 -0.06 -0.02 -0.07 0.11 0.05 -0.22 0.40 0.08 16 1 0.30 -0.06 -0.08 -0.14 0.01 0.01 -0.39 -0.03 0.11 28 29 30 A A A Frequencies -- 1476.4462 1508.9605 1523.5462 Red. masses -- 1.1822 1.1108 1.1070 Frc consts -- 1.5184 1.4902 1.5139 IR Inten -- 1.4979 0.0000 5.6347 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 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 3 1 -0.23 0.42 0.08 0.07 -0.13 -0.03 0.04 -0.08 -0.02 4 1 -0.41 -0.03 0.11 0.12 0.01 -0.02 0.08 0.01 -0.01 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 0.08 0.02 0.11 -0.20 -0.01 0.44 -0.16 0.00 0.46 8 1 -0.01 -0.12 0.04 -0.02 -0.47 0.09 0.00 -0.48 0.10 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 -0.23 0.42 0.08 -0.07 0.13 0.03 0.04 -0.08 -0.02 16 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 0.08 0.01 -0.01 31 32 33 A A A Frequencies -- 1731.1365 1734.3735 3021.2684 Red. masses -- 4.4476 4.4980 1.0617 Frc consts -- 7.8531 7.9717 5.7101 IR Inten -- 0.0000 18.1276 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 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 3 1 0.02 0.32 0.00 -0.02 -0.32 -0.01 0.00 0.00 0.00 4 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 0.01 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 -0.11 -0.02 0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 8 1 0.10 0.03 0.01 -0.07 -0.03 0.01 -0.18 0.16 0.58 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 -0.02 -0.32 0.00 -0.02 -0.32 -0.01 0.00 0.00 0.00 16 1 0.31 0.18 -0.07 0.30 0.17 -0.07 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3030.8211 3059.7120 3079.7566 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7433 6.0587 6.1619 IR Inten -- 53.5324 0.0000 35.7610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 1 0.00 0.01 0.00 0.00 0.01 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 0.04 -0.38 -0.02 0.06 -0.62 -0.01 -0.06 0.58 0.01 8 1 -0.17 0.15 0.55 0.09 -0.07 -0.29 -0.11 0.08 0.35 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 0.62 0.01 -0.06 0.58 0.01 11 1 -0.17 0.15 0.55 -0.09 0.07 0.29 -0.11 0.08 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 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3134.9586 3136.0485 3154.8371 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2741 6.2783 6.2520 IR Inten -- 0.0001 56.1540 14.7642 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 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 3 1 -0.14 -0.08 0.03 -0.14 -0.08 0.03 0.34 0.21 -0.08 4 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 -0.55 -0.03 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 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 8 1 -0.01 0.01 0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 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 -0.67 -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 0.14 0.08 -0.03 -0.14 -0.08 0.03 0.34 0.21 -0.08 16 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 -0.55 -0.03 40 41 42 A A A Frequencies -- 3155.0936 3233.1982 3233.2256 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8705 6.8707 IR Inten -- 0.0005 0.1931 45.2221 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.04 -0.06 0.01 0.04 0.05 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 -0.34 -0.21 0.08 0.50 0.29 -0.12 -0.44 -0.25 0.10 4 1 -0.01 0.55 0.03 -0.02 0.45 0.03 0.02 -0.40 -0.02 5 1 0.00 -0.16 -0.01 0.00 0.08 0.00 0.00 -0.07 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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 -0.07 0.00 0.00 -0.08 0.00 14 6 -0.04 0.03 0.01 0.04 0.05 -0.01 0.04 0.06 -0.01 15 1 0.34 0.21 -0.08 -0.44 -0.25 0.10 -0.50 -0.29 0.12 16 1 0.01 -0.55 -0.03 0.02 -0.40 -0.02 0.02 -0.45 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 -- 110.874761352.099731373.11030 X 0.99998 -0.00351 -0.00546 Y 0.00345 0.99993 -0.01144 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 374128.9 (Joules/Mol) 89.41895 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.23 116.19 173.99 317.38 502.06 (Kelvin) 568.17 665.42 900.58 963.35 1134.25 1350.18 1350.41 1352.56 1355.20 1442.51 1487.53 1490.38 1500.29 1536.85 1731.39 1800.30 1854.89 1904.75 1926.56 1932.25 1991.11 2120.61 2124.27 2171.05 2192.04 2490.72 2495.37 4346.93 4360.67 4402.24 4431.08 4510.50 4512.07 4539.10 4539.47 4651.85 4651.88 Zero-point correction= 0.142498 (Hartree/Particle) Thermal correction to Energy= 0.149846 Thermal correction to Enthalpy= 0.150790 Thermal correction to Gibbs Free Energy= 0.110915 Sum of electronic and zero-point Energies= -234.469213 Sum of electronic and thermal Energies= -234.461866 Sum of electronic and thermal Enthalpies= -234.460922 Sum of electronic and thermal Free Energies= -234.500797 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.456 83.924 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.494 17.972 Vibration 1 0.599 1.966 4.049 Vibration 2 0.600 1.962 3.872 Vibration 3 0.609 1.932 3.085 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.333 0.759 Q Log10(Q) Ln(Q) Total Bot 0.961069D-51 -51.017245 -117.471548 Total V=0 0.336686D+15 14.527225 33.450171 Vib (Bot) 0.202459D-63 -63.693662 -146.660078 Vib (Bot) 1 0.279192D+01 0.445903 1.026729 Vib (Bot) 2 0.254992D+01 0.406527 0.936064 Vib (Bot) 3 0.168954D+01 0.227769 0.524457 Vib (Bot) 4 0.896474D+00 -0.047462 -0.109286 Vib (Bot) 5 0.529094D+00 -0.276467 -0.636590 Vib (Bot) 6 0.453026D+00 -0.343877 -0.791806 Vib (Bot) 7 0.367008D+00 -0.435325 -1.002372 Vib (V=0) 0.709263D+02 1.850808 4.261642 Vib (V=0) 1 0.333634D+01 0.523270 1.204873 Vib (V=0) 2 0.309848D+01 0.491149 1.130913 Vib (V=0) 3 0.226197D+01 0.354488 0.816238 Vib (V=0) 4 0.152648D+01 0.183692 0.422966 Vib (V=0) 5 0.122797D+01 0.089188 0.205362 Vib (V=0) 6 0.117471D+01 0.069930 0.161021 Vib (V=0) 7 0.112024D+01 0.049310 0.113541 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 -0.000024311 0.000029493 0.000002094 2 6 0.000018619 -0.000016905 -0.000060060 3 1 0.000005891 -0.000008785 0.000009001 4 1 0.000011624 -0.000002785 0.000000974 5 1 -0.000008573 -0.000000712 0.000020620 6 6 0.000001021 -0.000020995 0.000061788 7 1 -0.000010582 0.000000210 0.000006345 8 1 0.000008970 -0.000001008 0.000006538 9 6 -0.000000991 0.000021955 -0.000061664 10 1 0.000010663 -0.000000778 -0.000006257 11 1 -0.000008942 0.000000803 -0.000006659 12 6 -0.000018929 0.000016810 0.000059888 13 1 0.000008622 0.000000505 -0.000020597 14 6 0.000024669 -0.000029451 -0.000002143 15 1 -0.000006097 0.000008637 -0.000008919 16 1 -0.000011653 0.000003006 -0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061788 RMS 0.000021498 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 0.01454 0.02848 0.02994 0.03449 Eigenvalues --- 0.04588 0.04841 0.06024 0.06193 0.06666 Eigenvalues --- 0.07627 0.08233 0.08785 0.08862 0.11714 Eigenvalues --- 0.13027 0.14216 0.15232 0.17127 0.17255 Eigenvalues --- 0.20257 0.21389 0.24097 0.30965 0.43232 Eigenvalues --- 0.50999 0.58301 0.58576 0.69762 0.74481 Eigenvalues --- 0.81594 0.82324 0.84096 0.95161 0.96737 Eigenvalues --- 1.48118 1.48138 Angle between quadratic step and forces= 69.80 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000002 0.000014 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66762 -0.00002 0.00000 0.00007 0.00007 5.66769 Y1 -0.38393 0.00003 0.00000 0.00007 0.00005 -0.38389 Z1 -0.28408 0.00000 0.00000 -0.00021 -0.00029 -0.28437 X2 3.55166 0.00002 0.00000 -0.00003 -0.00002 3.55164 Y2 0.83346 -0.00002 0.00000 -0.00023 -0.00024 0.83322 Z2 0.34123 -0.00006 0.00000 -0.00017 -0.00022 0.34101 X3 7.41225 0.00001 0.00000 0.00014 0.00013 7.41238 Y3 0.61708 -0.00001 0.00000 0.00019 0.00016 0.61724 Z3 -0.69940 0.00001 0.00000 0.00034 0.00024 -0.69916 X4 5.73885 0.00001 0.00000 0.00043 0.00041 5.73927 Y4 -2.43659 0.00000 0.00000 0.00008 0.00006 -2.43653 Z4 -0.39677 0.00000 0.00000 -0.00051 -0.00059 -0.39737 X5 3.57221 -0.00001 0.00000 -0.00010 -0.00009 3.57212 Y5 2.89494 0.00000 0.00000 -0.00026 -0.00027 2.89467 Z5 0.42621 0.00002 0.00000 0.00074 0.00069 0.42690 X6 1.05881 0.00000 0.00000 -0.00008 -0.00007 1.05875 Y6 -0.40089 -0.00002 0.00000 -0.00001 -0.00001 -0.40090 Z6 0.92616 0.00006 0.00000 0.00022 0.00021 0.92637 X7 1.27276 -0.00001 0.00000 -0.00057 -0.00056 1.27219 Y7 -2.46434 0.00000 0.00000 -0.00006 -0.00006 -2.46440 Z7 0.88824 0.00001 0.00000 0.00079 0.00078 0.88902 X8 0.46033 0.00001 0.00000 0.00012 0.00016 0.46049 Y8 0.10060 0.00000 0.00000 0.00068 0.00068 0.10128 Z8 2.85205 0.00001 0.00000 0.00010 0.00009 2.85214 X9 -1.05881 0.00000 0.00000 0.00008 0.00006 -1.05875 Y9 0.40089 0.00002 0.00000 0.00001 0.00001 0.40090 Z9 -0.92616 -0.00006 0.00000 -0.00023 -0.00022 -0.92637 X10 -1.27275 0.00001 0.00000 0.00056 0.00056 -1.27219 Y10 2.46434 0.00000 0.00000 0.00006 0.00006 2.46440 Z10 -0.88824 -0.00001 0.00000 -0.00080 -0.00078 -0.88902 X11 -0.46033 -0.00001 0.00000 -0.00012 -0.00016 -0.46049 Y11 -0.10060 0.00000 0.00000 -0.00068 -0.00068 -0.10128 Z11 -2.85204 -0.00001 0.00000 -0.00011 -0.00010 -2.85214 X12 -3.55166 -0.00002 0.00000 0.00002 0.00002 -3.55164 Y12 -0.83346 0.00002 0.00000 0.00023 0.00024 -0.83322 Z12 -0.34122 0.00006 0.00000 0.00016 0.00021 -0.34101 X13 -3.57220 0.00001 0.00000 0.00010 0.00008 -3.57212 Y13 -2.89494 0.00000 0.00000 0.00025 0.00027 -2.89467 Z13 -0.42619 -0.00002 0.00000 -0.00076 -0.00071 -0.42690 X14 -5.66762 0.00002 0.00000 -0.00007 -0.00006 -5.66769 Y14 0.38393 -0.00003 0.00000 -0.00007 -0.00005 0.38389 Z14 0.28407 0.00000 0.00000 0.00023 0.00030 0.28437 X15 -7.41225 -0.00001 0.00000 -0.00013 -0.00012 -7.41238 Y15 -0.61708 0.00001 0.00000 -0.00019 -0.00016 -0.61724 Z15 0.69938 -0.00001 0.00000 -0.00033 -0.00023 0.69916 X16 -5.73886 -0.00001 0.00000 -0.00042 -0.00041 -5.73927 Y16 2.43659 0.00000 0.00000 -0.00008 -0.00006 2.43653 Z16 0.39675 0.00000 0.00000 0.00054 0.00062 0.39737 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-6.192206D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RB3LYP|6-31G(d)|C6H10|MF2310|05-Mar-2013|0||# f req b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,2.999174,-0.203169,-0.150328|C,1.879457,0.441046,0. 18057|H,3.922393,0.326547,-0.370104|H,3.03687,-1.289388,-0.209964|H,1. 89033,1.531934,0.225538|C,0.560299,-0.212143,0.490105|H,0.673513,-1.30 4073,0.470037|H,0.243596,0.053237,1.509238|C,-0.560298,0.212142,-0.490 101|H,-0.673512,1.304073,-0.470034|H,-0.243595,-0.053237,-1.509234|C,- 1.879456,-0.441046,-0.180566|H,-1.890328,-1.531934,-0.225528|C,-2.9991 76,0.203169,0.150322|H,-3.922395,-0.326547,0.370096|H,-3.036874,1.2893 88,0.209951||Version=EM64W-G09RevC.01|State=1-A|HF=-234.6117116|RMSD=5 .347e-009|RMSF=2.150e-005|ZeroPoint=0.1424982|Thermal=0.1498458|Dipole =0.,-0.0000001,-0.0000005|DipoleDeriv=-0.1430457,0.0605793,-0.0645062, 0.0215828,0.1051733,-0.0059763,-0.0455202,0.0050819,-0.2826775,0.20810 39,-0.0133744,-0.0991405,0.1614763,0.1393876,0.0173159,-0.1885599,0.01 49929,-0.1379316,-0.0921261,-0.0503073,0.0511576,-0.0729896,0.0050687, 0.0143338,0.0739754,0.0057953,0.1286242,0.0477594,-0.0338687,0.0212266 ,0.0138588,-0.1142122,-0.0127546,0.0190039,-0.002808,0.1203425,0.00414 19,0.0111638,0.0246603,-0.0262299,-0.1416163,-0.0095043,0.0422572,-0.0 04338,0.0966365,0.0180841,-0.009111,0.0144017,-0.0713886,0.1188494,0.0 144964,0.0690037,0.0203931,0.174288,-0.0009538,0.0212764,-0.0137718,-0 .0024749,-0.15529,0.0241699,-0.0122069,-0.0124524,0.0326904,-0.0419634 ,0.0136418,0.065972,-0.0238346,0.0426395,-0.042081,0.0420467,-0.026664 8,-0.1319724,0.0180852,-0.0091109,0.0144019,-0.0713892,0.1188503,0.014 4973,0.0690068,0.0203929,0.1742871,-0.0009539,0.0212764,-0.0137721,-0. 0024748,-0.1552908,0.02417,-0.0122072,-0.012452,0.0326905,-0.0419643,0 .013642,0.065972,-0.0238347,0.0426396,-0.042081,0.0420463,-0.0266649,- 0.131972,0.2081037,-0.0133745,-0.0991393,0.1614758,0.1393876,0.0173139 ,-0.188562,0.0149921,-0.1379316,0.0041418,0.0111641,0.0246599,-0.02622 94,-0.1416167,-0.0095028,0.0422573,-0.0043369,0.0966366,-0.1430457,0.0 605784,-0.064505,0.0215819,0.1051736,-0.0059782,-0.0455188,0.0050795,- 0.2826785,-0.0921262,-0.0503071,0.0511567,-0.0729892,0.0050687,0.01433 42,0.0739745,0.0057958,0.1286247,0.0477592,-0.0338682,0.0212263,0.0138 593,-0.1142123,-0.0127532,0.0190033,-0.0028066,0.120343|Polar=93.18286 98,-7.7391294,58.6133714,-10.1075074,2.6027054,38.0739286|PG=C01 [X(C6 H10)]|NImag=0||0.77057627,-0.08130098,0.69071402,-0.18105087,0.0492572 8,0.15426023,-0.42837794,0.18528113,0.10984977,0.72208866,0.18752342,- 0.22399828,-0.05844441,-0.13077295,0.67668023,0.10969859,-0.05791807,- 0.07920694,-0.15454836,0.05846148,0.19557287,-0.25651080,-0.11813391,0 .05363771,-0.01955951,-0.01592850,0.00503494,0.27306643,-0.12221616,-0 .13030329,0.02779841,0.01635761,0.01106376,-0.00386837,0.12830690,0.12 861904,0.05327403,0.02677801,-0.04628098,0.00702939,0.00444720,0.00105 197,-0.06017621,-0.02904121,0.03792533,-0.05766749,0.00282039,0.006261 13,0.00301977,0.02824694,0.00189909,0.00362467,-0.02451395,-0.00160374 ,0.05289593,0.00631050,-0.33428602,-0.01550245,-0.00068880,-0.01442789 ,-0.00060443,0.00217537,-0.01042630,-0.00110512,-0.00953570,0.35667516 ,0.00620486,-0.01431288,-0.03691952,0.00069653,-0.00829736,0.00463912, -0.00039614,0.00589485,0.00213510,-0.00829852,0.01777433,0.02650224,0. 00264647,0.02987096,0.00219244,-0.05671147,-0.00678090,0.00384119,0.00 053476,-0.00003136,-0.00222074,-0.00301855,0.00243647,0.00416763,0.057 81623,-0.00159680,-0.01434330,-0.00053412,-0.00308294,-0.32300699,-0.0 1217886,0.00034010,0.00136747,0.00035200,0.00226906,0.00018118,-0.0011 5904,0.00352646,0.34689229,0.00088859,-0.00911246,0.00498302,0.0039502 6,-0.01100191,-0.04234667,-0.00221195,0.00045179,-0.00713493,0.0042225 9,-0.00117418,0.01102922,-0.00835137,0.01345468,0.02895524,-0.02968795 ,-0.01035388,0.00985088,-0.17723958,-0.05068576,0.02753964,0.00000591, 0.00131713,0.00323613,0.00127215,-0.00169975,-0.00253286,0.00114782,0. 00151117,0.00028455,0.46108164,0.01209454,0.01202529,-0.00296074,-0.05 552486,-0.12125559,0.01231457,0.00355619,-0.00155520,-0.00157265,0.002 04192,0.00095972,-0.00028076,-0.02780659,-0.01252861,0.00731274,-0.005 26197,0.58394259,0.00998686,0.00283906,0.00377588,0.02865398,0.0116422 0,-0.08126831,0.00399760,-0.00102933,0.01319029,-0.00251951,0.00086430 ,-0.00772472,-0.00157487,-0.00084169,0.00253796,-0.05089546,0.02910024 ,0.51280571,0.00149145,-0.00112084,-0.00063221,0.00196835,-0.03172794, -0.00114272,0.00035564,0.00024928,-0.00013435,-0.00012473,0.00101725,0 .00017430,-0.00474514,-0.00248404,0.00171057,-0.05212699,0.02831820,0. 00214502,0.06002240,0.00172382,0.00142792,-0.00041357,0.00078147,-0.01 655667,-0.00087405,0.00007666,0.00050622,0.00002225,-0.00088874,0.0008 2869,0.00029646,-0.00238426,0.00001182,0.00076349,0.02594116,-0.300902 53,-0.00843396,-0.02860594,0.32859419,-0.00058680,0.00046624,-0.000369 08,-0.00057011,0.00748319,-0.00009913,-0.00017348,-0.00006682,-0.00014 290,0.00009967,-0.00022400,0.00016827,0.00134517,0.00076837,0.00137237 ,0.00257581,-0.00903786,-0.05155341,-0.00003957,0.00749209,0.05134306, -0.00199118,-0.00344688,0.00036935,-0.01314980,0.00910503,0.02852050,- 0.00149735,0.00034717,-0.00223082,0.00039343,-0.00008749,0.00127026,0. 00084298,-0.00025385,-0.00096479,-0.06546697,0.01798962,0.07122617,-0. 00130272,0.00075812,0.00275231,0.07827622,-0.00123889,-0.00068529,0.00 011927,-0.00392588,0.00506689,0.01476977,-0.00036564,0.00040569,-0.000 64035,-0.00017314,0.00023248,-0.00003498,0.00072493,0.00044145,-0.0003 6951,0.01597993,-0.06930995,-0.05826631,0.00941663,-0.00774818,-0.0306 8170,-0.01947979,0.06824208,-0.00003510,0.00159079,0.00000653,0.003979 80,-0.00174039,-0.00402315,0.00021267,-0.00016803,0.00013628,-0.000135 34,0.00004072,-0.00017495,0.00032525,0.00036961,0.00041305,0.06787584, -0.05963238,-0.26101663,-0.00010145,-0.00070430,0.00017690,-0.07303915 ,0.06358207,0.28715237,0.00020258,-0.00286714,-0.00105760,-0.03255789, 0.00740023,-0.01677816,0.00013423,0.00014151,0.00225171,-0.00034914,0. 00012560,-0.00085762,0.00197793,0.00060644,0.00051749,-0.10897784,0.01 711802,-0.04160984,-0.00394704,0.00183824,-0.00351295,0.00453114,-0.00 111088,0.00311246,0.46108245,-0.00208618,-0.00160086,0.00093872,-0.007 78837,0.00719462,-0.01163542,-0.00015175,0.00042302,0.00116811,-0.0001 0333,0.00028342,-0.00023522,-0.00080160,0.00001941,-0.00015753,0.01711 792,-0.09123958,0.01762338,0.02446391,-0.00878400,0.02268408,-0.006057 71,0.00232824,-0.00562928,-0.00526151,0.58394042,0.00328000,0.00090379 ,-0.00154546,0.00005789,-0.00495731,0.00662498,0.00038193,-0.00008092, -0.00112242,0.00007980,-0.00010594,0.00059560,0.00058241,0.00029692,0. 00024913,-0.04160983,0.01762344,-0.11271268,0.00093324,0.00028053,-0.0 0003493,-0.02472523,0.01016502,-0.02280102,-0.05089548,0.02909975,0.51 280628,-0.00026271,-0.00026145,0.00009695,0.00150185,0.00155431,0.0003 8990,-0.00006741,-0.00006279,0.00001080,0.00008866,-0.00017907,-0.0001 1474,-0.00043606,-0.00070846,-0.00005027,-0.00394701,0.02446388,0.0009 3327,-0.00335959,0.00091673,-0.00363078,0.00094404,-0.00078579,0.00038 531,-0.05212720,0.02831794,0.00214494,0.06002256,0.00029418,0.00040962 ,-0.00010349,-0.00091293,0.00017860,-0.00003147,0.00004311,0.00000513, -0.00009774,-0.00014519,0.00003766,0.00015285,0.00075070,0.00049072,-0 .00004240,0.00183824,-0.00878398,0.00028053,0.00091673,0.00088699,0.00 139279,-0.00018714,0.00061381,0.00030052,0.02594090,-0.30090055,-0.008 43373,-0.02860567,0.32859230,-0.00013436,-0.00005219,0.00000791,0.0010 5004,0.00013365,0.00042906,-0.00001837,-0.00004319,-0.00000233,0.00005 056,-0.00007230,-0.00008598,-0.00022140,-0.00035664,0.00014375,-0.0035 1291,0.02268403,-0.00003492,-0.00363078,0.00139279,-0.00224165,0.00101 425,0.00011429,0.00088810,0.00257571,-0.00903763,-0.05155357,-0.000039 56,0.00749186,0.05134325,0.00001067,0.00038354,0.00051054,0.00217681,- 0.00050035,-0.00084219,-0.00000202,0.00000713,-0.00002213,-0.00002485, 0.00003788,-0.00006929,-0.00007205,-0.00004868,-0.00006671,0.00453112, -0.00605772,-0.02472522,0.00094405,-0.00018714,0.00101425,-0.00366835, 0.00143340,-0.00370310,-0.06546695,0.01798961,0.07122636,-0.00130270,0 .00075814,0.00275232,0.07827619,-0.00011544,-0.00000117,-0.00001046,-0 .00038684,-0.00005023,-0.00037350,-0.00000210,-0.00004421,0.00008472,- 0.00000155,-0.00004328,-0.00003359,0.00003105,-0.00004306,-0.00008851, -0.00111087,0.00232824,0.01016503,-0.00078579,0.00061381,0.00011429,0. 00143340,0.00059474,0.00166375,0.01597990,-0.06930972,-0.05826625,0.00 941663,-0.00774826,-0.03068170,-0.01947979,0.06824194,-0.00064836,0.00 010876,0.00074784,0.00204529,0.00016445,0.00062242,-0.00012097,0.00006 193,-0.00017812,-0.00001836,0.00004487,0.00002508,-0.00013475,-0.00005 310,-0.00012297,0.00311245,-0.00562929,-0.02280101,0.00038531,0.000300 52,0.00088810,-0.00370310,0.00166376,-0.00185170,0.06787598,-0.0596323 6,-0.26101712,-0.00010144,-0.00070432,0.00017688,-0.07303930,0.0635820 5,0.28715283,-0.00008886,-0.00057410,0.00002601,-0.00285625,0.00132200 ,-0.00240091,-0.00004160,0.00006159,0.00031537,-0.00007355,0.00004920, -0.00018906,-0.00009900,-0.00019532,0.00005410,-0.03255786,-0.00778837 ,0.00005789,0.00150185,-0.00091294,0.00105005,0.00217680,-0.00038684,0 .00204528,-0.17724016,-0.05552500,0.02865409,0.00196837,0.00078147,-0. 00057006,-0.01314984,-0.00392589,0.00397981,0.72209107,0.00091321,0.00 093954,-0.00020081,0.00132200,-0.00214086,0.00265937,0.00014592,-0.000 10121,-0.00058731,0.00003856,-0.00005173,0.00029324,0.00014677,0.00046 580,-0.00005530,0.00740025,0.00719460,-0.00495728,0.00155432,0.0001786 1,0.00013364,-0.00050035,-0.00005023,0.00016445,-0.05068598,-0.1212555 9,0.01164233,-0.03172792,-0.01655670,0.00748323,0.00910504,0.00506689, -0.00174037,-0.13077366,0.67668091,-0.00104369,-0.00073462,0.00055622, -0.00240090,0.00265938,-0.00284075,-0.00018482,0.00010753,0.00059244,- 0.00005001,0.00008477,-0.00026600,0.00006699,-0.00017870,-0.00003811,- 0.01677823,-0.01163542,0.00662497,0.00038990,-0.00003147,0.00042906,-0 .00084217,-0.00037350,0.00062242,0.02753970,0.01231472,-0.08126828,-0. 00114269,-0.00087402,-0.00009915,0.02852048,0.01476976,-0.00402311,-0. 15454534,0.05845757,0.19557066,0.00000812,0.00006880,-0.00001481,-0.00 009899,0.00014677,0.00006699,0.00001406,0.00000435,0.00000861,-0.00003 692,0.00002006,0.00002813,0.00013082,0.00022415,-0.00003987,0.00197794 ,-0.00080160,0.00058240,-0.00043606,0.00075070,-0.00022140,-0.00007205 ,0.00003105,-0.00013475,0.00114782,-0.02780662,-0.00157474,-0.00474515 ,-0.00238426,0.00134517,0.00084297,0.00072493,0.00032525,-0.05671143,- 0.00678066,0.00384120,0.05781628,-0.00006975,-0.00005803,0.00000577,-0 .00019532,0.00046580,-0.00017870,-0.00000814,0.00001437,0.00005456,-0. 00002939,0.00001956,-0.00000820,0.00022415,0.00007594,0.00000843,0.000 60645,0.00001942,0.00029692,-0.00070847,0.00049072,-0.00035664,-0.0000 4868,-0.00004307,-0.00005311,0.00151117,-0.01252862,-0.00084162,-0.002 48403,0.00001182,0.00076838,-0.00025386,0.00044144,0.00036961,-0.00308 266,-0.32300758,-0.01217730,0.00352612,0.34689295,0.00002927,0.0000236 1,-0.00001941,0.00005410,-0.00005530,-0.00003812,0.00002459,-0.0000036 4,0.00000070,0.00000296,-0.00000932,0.00000469,-0.00003987,0.00000843, -0.00002703,0.00051749,-0.00015753,0.00024913,-0.00005026,-0.00004241, 0.00014376,-0.00006671,-0.00008851,-0.00012297,0.00028451,0.00731276,0 .00253795,0.00171056,0.00076348,0.00137237,-0.00096479,-0.00036953,0.0 0041304,0.00395025,-0.01100042,-0.04234649,-0.00835129,0.01345291,0.02 895495,-0.00029855,-0.00028430,0.00000112,-0.00008886,0.00091322,-0.00 104369,-0.00004224,0.00003000,0.00021098,-0.00000784,0.00001882,-0.000 07512,0.00000811,-0.00006975,0.00002927,0.00020256,-0.00208619,0.00328 000,-0.00026271,0.00029418,-0.00013435,0.00001067,-0.00011544,-0.00064 836,-0.02968799,0.01209455,0.00998662,0.00149145,0.00172382,-0.0005868 1,-0.00199114,-0.00123886,-0.00003513,-0.42837971,0.18752398,0.1096957 3,0.00264641,-0.00159677,0.00088859,0.77057896,-0.00028430,-0.00028246 ,0.00004722,-0.00057410,0.00093955,-0.00073462,-0.00006124,0.00003010, 0.00017645,-0.00002009,0.00001221,-0.00006099,0.00006880,-0.00005803,0 .00002361,-0.00286714,-0.00160087,0.00090378,-0.00026145,0.00040963,-0 .00005218,0.00038354,-0.00000117,0.00010877,-0.01035390,0.01202529,0.0 0283898,-0.00112084,0.00142792,0.00046623,-0.00344687,-0.00068529,0.00 159078,0.18528165,-0.22399831,-0.05791601,0.02987108,-0.01434336,-0.00 911219,-0.08130173,0.69071513,0.00000112,0.00004722,0.00008499,0.00002 601,-0.00020082,0.00055622,-0.00004511,0.00000185,-0.00010918,0.000004 69,0.00000151,0.00002797,-0.00001481,0.00000577,-0.00001941,-0.0010575 7,0.00093873,-0.00154545,0.00009695,-0.00010349,0.00000791,0.00051054, -0.00001046,0.00074783,0.00985083,-0.00296074,0.00377595,-0.00063219,- 0.00041355,-0.00036909,0.00036935,0.00011928,0.00000653,0.10984683,-0. 05844232,-0.07920510,0.00219227,-0.00053402,0.00498311,-0.18104731,0.0 4925317,0.15425757,-0.00004224,-0.00006124,-0.00004511,-0.00004160,0.0 0014592,-0.00018483,-0.00001759,0.00000084,0.00003931,0.00000281,0.000 00620,-0.00000168,0.00001406,-0.00000815,0.00002459,0.00013421,-0.0001 5176,0.00038194,-0.00006741,0.00004311,-0.00001837,-0.00000202,-0.0000 0210,-0.00012097,0.00000587,0.00355621,0.00399748,0.00035564,0.0000766 6,-0.00017348,-0.00149733,-0.00036563,0.00021266,-0.01955956,-0.015928 54,0.00503495,0.00053478,0.00034008,-0.00221191,-0.25651160,-0.1181343 5,0.05363738,0.27306724,0.00003000,0.00003010,0.00000185,0.00006160,-0 .00010121,0.00010753,0.00000084,-0.00000535,-0.00002215,0.00000074,0.0 0000076,0.00000727,0.00000435,0.00001437,-0.00000364,0.00014153,0.0004 2303,-0.00008092,-0.00006279,0.00000513,-0.00004319,0.00000713,-0.0000 4421,0.00006193,0.00131716,-0.00155521,-0.00102923,0.00024928,0.000506 22,-0.00006682,0.00034715,0.00040568,-0.00016802,0.01635764,0.01106376 ,-0.00386835,-0.00003138,0.00136748,0.00045174,-0.12221660,-0.13030351 ,0.02779845,0.12830734,0.12861926,0.00021097,0.00017645,-0.00010919,0. 00031537,-0.00058731,0.00059244,0.00003931,-0.00002215,-0.00012669,0.0 0001167,-0.00001677,0.00006545,0.00000861,0.00005456,0.00000070,0.0022 5171,0.00116810,-0.00112241,0.00001080,-0.00009774,-0.00000233,-0.0000 2213,0.00008472,-0.00017812,0.00323608,-0.00157256,0.01319036,-0.00013 435,0.00002226,-0.00014290,-0.00223084,-0.00064035,0.00013628,0.007029 16,0.00444707,0.00105201,-0.00222071,0.00035195,-0.00713497,0.05327373 ,0.02677805,-0.04628063,-0.06017581,-0.02904125,0.03792494,-0.00000784 ,-0.00002009,0.00000469,-0.00007355,0.00003856,-0.00005001,0.00000281, 0.00000074,0.00001167,0.00000566,-0.00000654,-0.00000668,-0.00003692,- 0.00002939,0.00000296,-0.00034914,-0.00010333,0.00007979,0.00008866,-0 .00014519,0.00005056,-0.00002485,-0.00000155,-0.00001836,0.00127218,0. 00204191,-0.00251947,-0.00012474,-0.00088875,0.00009967,0.00039342,-0. 00017313,-0.00013534,0.00301972,0.02824705,0.00189892,-0.00301860,0.00 226909,0.00422251,-0.05766753,0.00282096,0.00626102,0.00362473,-0.0245 1398,-0.00160358,0.05289599,0.00001882,0.00001221,0.00000151,0.0000492 0,-0.00005173,0.00008477,0.00000620,0.00000076,-0.00001677,-0.00000654 ,0.00000438,0.00000400,0.00002006,0.00001956,-0.00000932,0.00012560,0. 00028342,-0.00010593,-0.00017907,0.00003766,-0.00007230,0.00003788,-0. 00004328,0.00004487,-0.00169977,0.00095972,0.00086423,0.00101725,0.000 82869,-0.00022400,-0.00008747,0.00023247,0.00004072,-0.00068877,-0.014 42791,-0.00060433,0.00243650,0.00018117,-0.00117409,0.00631107,-0.3342 8683,-0.01550059,0.00217541,-0.01042630,-0.00110503,-0.00953636,0.3566 7600,-0.00007512,-0.00006099,0.00002797,-0.00018906,0.00029324,-0.0002 6600,-0.00000168,0.00000727,0.00006545,-0.00000668,0.00000400,-0.00002 156,0.00002813,-0.00000820,0.00000469,-0.00085762,-0.00023521,0.000595 59,-0.00011474,0.00015285,-0.00008598,-0.00006929,-0.00003359,0.000025 08,-0.00253282,-0.00028079,-0.00772476,0.00017429,0.00029643,0.0001682 7,0.00127027,-0.00003498,-0.00017495,0.00069652,-0.00829708,0.00463921 ,0.00416755,-0.00115896,0.01102929,0.00620475,-0.01431105,-0.03691921, -0.00039615,0.00589479,0.00213506,-0.00829835,0.01777226,0.02650185||0 .00002431,-0.00002949,-0.00000209,-0.00001862,0.00001690,0.00006006,-0 .00000589,0.00000879,-0.00000900,-0.00001162,0.00000278,-0.00000097,0. 00000857,0.00000071,-0.00002062,-0.00000102,0.00002099,-0.00006179,0.0 0001058,-0.00000021,-0.00000635,-0.00000897,0.00000101,-0.00000654,0.0 0000099,-0.00002195,0.00006166,-0.00001066,0.00000078,0.00000626,0.000 00894,-0.00000080,0.00000666,0.00001893,-0.00001681,-0.00005989,-0.000 00862,-0.00000051,0.00002060,-0.00002467,0.00002945,0.00000214,0.00000 610,-0.00000864,0.00000892,0.00001165,-0.00000301,0.00000095|||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 10 minutes 58.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 11:32:56 2013.