Entering Link 1 = C:\G09W\l1.exe PID= 3488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\db2409\Desktop\Module 3\{antidftb3lyp_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; --------------------------------- hexadiene_anti_optDFTb3lyp/6-31gd --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.19263 -0.58716 -0.46624 H 0.19535 -1.51711 -0.0257 H -1.28549 -0.68726 -0.50043 C 0.19263 0.58716 0.46624 H 1.28549 0.68726 0.50043 H -0.19535 1.51711 0.0257 C 0.3466 -0.42101 -1.86057 H 1.43381 -0.36541 -1.94466 C -0.3466 0.42101 1.86057 H -1.43381 0.36541 1.94466 C 0.39253 0.32511 2.96634 H -0.05699 0.19922 3.94783 H 1.47945 0.37341 2.93303 C -0.39253 -0.32511 -2.96634 H -1.47945 -0.37341 -2.93303 H 0.05699 -0.19922 -3.94783 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 -0.192627 -0.587160 -0.466240 2 1 0 0.195354 -1.517108 -0.025700 3 1 0 -1.285485 -0.687260 -0.500430 4 6 0 0.192627 0.587160 0.466240 5 1 0 1.285485 0.687260 0.500430 6 1 0 -0.195354 1.517108 0.025700 7 6 0 0.346602 -0.421012 -1.860568 8 1 0 1.433810 -0.365407 -1.944658 9 6 0 -0.346602 0.421012 1.860568 10 1 0 -1.433810 0.365407 1.944658 11 6 0 0.392530 0.325113 2.966343 12 1 0 -0.056985 0.199219 3.947832 13 1 0 1.479450 0.373406 2.933029 14 6 0 -0.392530 -0.325113 -2.966343 15 1 0 -1.479450 -0.373406 -2.933029 16 1 0 0.056985 -0.199219 -3.947832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099731 0.000000 3 H 1.097965 1.762640 0.000000 4 C 1.548214 2.161008 2.177938 0.000000 5 H 2.177938 2.514843 3.082355 1.097965 0.000000 6 H 2.161008 3.059700 2.514843 1.099731 1.762640 7 C 1.504169 2.142672 2.141161 2.540503 2.772017 8 H 2.209116 2.557848 3.095795 2.874082 2.666189 9 C 2.540503 2.758266 2.772017 1.504169 2.141161 10 H 2.874082 3.174956 2.666189 2.209116 3.095795 11 C 3.599622 3.519230 3.982355 2.521734 2.647498 12 H 4.485624 4.335713 4.699159 3.512020 3.731620 13 H 3.908140 3.738586 4.534150 2.790457 2.460420 14 C 2.521734 3.227048 2.647498 3.599622 3.982355 15 H 2.790457 3.544797 2.460420 3.908140 4.534150 16 H 3.512020 4.139939 3.731620 4.485624 4.699159 6 7 8 9 10 6 H 0.000000 7 C 2.758266 0.000000 8 H 3.174956 1.091872 0.000000 9 C 2.142672 3.877678 4.274116 0.000000 10 H 2.557848 4.274116 4.887137 1.091872 0.000000 11 C 3.227048 4.884453 5.067446 1.333511 2.093079 12 H 4.139939 5.855346 6.104319 2.118901 2.436385 13 H 3.544797 4.989290 4.933534 2.118232 3.076366 14 C 3.519230 1.333511 2.093079 4.884453 5.067446 15 H 3.738586 2.118232 3.076366 4.989290 4.933534 16 H 4.335713 2.118901 2.436385 5.855346 6.104319 11 12 13 14 15 11 C 0.000000 12 H 1.086846 0.000000 13 H 1.088502 1.849540 0.000000 14 C 6.019624 6.942142 6.228549 0.000000 15 H 6.228549 7.049649 6.612371 1.088502 0.000000 16 H 6.942142 7.906532 7.049649 1.086846 1.849540 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192627 -0.587160 -0.466240 2 1 0 0.195354 -1.517108 -0.025700 3 1 0 -1.285485 -0.687260 -0.500430 4 6 0 0.192627 0.587160 0.466240 5 1 0 1.285485 0.687260 0.500430 6 1 0 -0.195354 1.517108 0.025700 7 6 0 0.346602 -0.421012 -1.860568 8 1 0 1.433810 -0.365407 -1.944658 9 6 0 -0.346602 0.421012 1.860568 10 1 0 -1.433810 0.365407 1.944658 11 6 0 0.392530 0.325113 2.966343 12 1 0 -0.056985 0.199219 3.947832 13 1 0 1.479450 0.373406 2.933029 14 6 0 -0.392530 -0.325113 -2.966343 15 1 0 -1.479450 -0.373406 -2.933029 16 1 0 0.056985 -0.199219 -3.947832 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2753226 1.3347589 1.3143838 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.4842603037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611724636 A.U. after 13 cycles Convg = 0.3582D-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=19461596. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.65D+01 5.68D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 6.10D+00 5.48D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.55D-01 7.20D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.23D-03 5.99D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 3.49D-06 2.26D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 2.95D-09 6.45D-06. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.06D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.79D-15 8.16D-09. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 63.30 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18737 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63053 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45809 -0.43917 Alpha occ. eigenvalues -- -0.40099 -0.39955 -0.38022 -0.35061 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01994 0.02741 0.10995 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14705 0.15083 0.15794 0.18785 0.18831 Alpha virt. eigenvalues -- 0.19133 0.20590 0.24359 0.29685 0.31245 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51646 0.53033 Alpha virt. eigenvalues -- 0.53178 0.54843 0.58046 0.60565 0.60753 Alpha virt. eigenvalues -- 0.65084 0.66978 0.67846 0.68782 0.70380 Alpha virt. eigenvalues -- 0.74653 0.76289 0.79367 0.83499 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87553 0.90042 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95922 0.96569 0.99384 1.10447 Alpha virt. eigenvalues -- 1.17505 1.18902 1.30468 1.30967 1.33685 Alpha virt. eigenvalues -- 1.37825 1.47360 1.48768 1.60914 1.62165 Alpha virt. eigenvalues -- 1.67725 1.71131 1.75440 1.85538 1.90200 Alpha virt. eigenvalues -- 1.91172 1.94111 1.98927 1.99923 2.01707 Alpha virt. eigenvalues -- 2.08909 2.13620 2.20154 2.23354 2.25377 Alpha virt. eigenvalues -- 2.34892 2.35732 2.41828 2.46363 2.51928 Alpha virt. eigenvalues -- 2.59871 2.61722 2.78457 2.78810 2.85138 Alpha virt. eigenvalues -- 2.93636 4.10562 4.12834 4.18607 4.32162 Alpha virt. eigenvalues -- 4.39387 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054578 0.363118 0.367799 0.351910 -0.038446 -0.043973 2 H 0.363118 0.596231 -0.035505 -0.043973 -0.004587 0.006295 3 H 0.367799 -0.035505 0.597667 -0.038446 0.005349 -0.004587 4 C 0.351910 -0.043973 -0.038446 5.054578 0.367799 0.363118 5 H -0.038446 -0.004587 0.005349 0.367799 0.597667 -0.035505 6 H -0.043973 0.006295 -0.004587 0.363118 -0.035505 0.596231 7 C 0.388342 -0.032398 -0.037918 -0.041038 -0.002060 0.000497 8 H -0.056897 -0.001961 0.005399 -0.002106 0.004041 -0.000168 9 C -0.041038 0.000497 -0.002060 0.388342 -0.037918 -0.032398 10 H -0.002106 -0.000168 0.004041 -0.056897 0.005399 -0.001961 11 C -0.001596 0.001651 0.000082 -0.032361 -0.006767 0.000821 12 H -0.000103 -0.000051 0.000005 0.004904 0.000054 -0.000207 13 H 0.000191 0.000066 0.000020 -0.012400 0.007080 0.000154 14 C -0.032361 0.000821 -0.006767 -0.001596 0.000082 0.001651 15 H -0.012400 0.000154 0.007080 0.000191 0.000020 0.000066 16 H 0.004904 -0.000207 0.000054 -0.000103 0.000005 -0.000051 7 8 9 10 11 12 1 C 0.388342 -0.056897 -0.041038 -0.002106 -0.001596 -0.000103 2 H -0.032398 -0.001961 0.000497 -0.000168 0.001651 -0.000051 3 H -0.037918 0.005399 -0.002060 0.004041 0.000082 0.000005 4 C -0.041038 -0.002106 0.388342 -0.056897 -0.032361 0.004904 5 H -0.002060 0.004041 -0.037918 0.005399 -0.006767 0.000054 6 H 0.000497 -0.000168 -0.032398 -0.001961 0.000821 -0.000207 7 C 4.770332 0.367103 0.003960 0.000030 -0.000045 0.000002 8 H 0.367103 0.610164 0.000030 0.000006 0.000000 0.000000 9 C 0.003960 0.000030 4.770332 0.367103 0.685014 -0.024688 10 H 0.000030 0.000006 0.367103 0.610164 -0.047491 -0.008207 11 C -0.000045 0.000000 0.685014 -0.047491 5.007049 0.365372 12 H 0.000002 0.000000 -0.024688 -0.008207 0.365372 0.568455 13 H -0.000008 0.000000 -0.035271 0.006120 0.368724 -0.043782 14 C 0.685014 -0.047491 -0.000045 0.000000 -0.000001 0.000000 15 H -0.035271 0.006120 -0.000008 0.000000 0.000000 0.000000 16 H -0.024688 -0.008207 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000191 -0.032361 -0.012400 0.004904 2 H 0.000066 0.000821 0.000154 -0.000207 3 H 0.000020 -0.006767 0.007080 0.000054 4 C -0.012400 -0.001596 0.000191 -0.000103 5 H 0.007080 0.000082 0.000020 0.000005 6 H 0.000154 0.001651 0.000066 -0.000051 7 C -0.000008 0.685014 -0.035271 -0.024688 8 H 0.000000 -0.047491 0.006120 -0.008207 9 C -0.035271 -0.000045 -0.000008 0.000002 10 H 0.006120 0.000000 0.000000 0.000000 11 C 0.368724 -0.000001 0.000000 0.000000 12 H -0.043782 0.000000 0.000000 0.000000 13 H 0.574890 0.000000 0.000000 0.000000 14 C 0.000000 5.007049 0.368724 0.365372 15 H 0.000000 0.368724 0.574890 -0.043782 16 H 0.000000 0.365372 -0.043782 0.568455 Mulliken atomic charges: 1 1 C -0.301923 2 H 0.150018 3 H 0.137786 4 C -0.301923 5 H 0.137786 6 H 0.150018 7 C -0.041855 8 H 0.123967 9 C -0.041855 10 H 0.123967 11 C -0.340455 12 H 0.138247 13 H 0.134215 14 C -0.340455 15 H 0.134215 16 H 0.138247 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014118 4 C -0.014118 7 C 0.082112 9 C 0.082112 11 C -0.067993 14 C -0.067993 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103765 2 H -0.043758 3 H -0.041202 4 C 0.103765 5 H -0.041202 6 H -0.043758 7 C 0.069852 8 H -0.013635 9 C 0.069852 10 H -0.013635 11 C -0.106818 12 H 0.013824 13 H 0.017973 14 C -0.106818 15 H 0.017973 16 H 0.013824 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018805 2 H 0.000000 3 H 0.000000 4 C 0.018805 5 H 0.000000 6 H 0.000000 7 C 0.056217 8 H 0.000000 9 C 0.056217 10 H 0.000000 11 C -0.075021 12 H 0.000000 13 H 0.000000 14 C -0.075021 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2741 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= -35.7753 YY= -40.8681 ZZ= -38.0750 XY= -0.0392 XZ= -0.1873 YZ= -0.7698 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4642 YY= -2.6286 ZZ= 0.1644 XY= -0.0392 XZ= -0.1873 YZ= -0.7698 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.8981 YYYY= -110.3213 ZZZZ= -999.4315 XXXY= -4.8785 XXXZ= -25.2756 YYYX= -7.3079 YYYZ= -84.9365 ZZZX= -33.2038 ZZZY= -84.0383 XXYY= -37.4405 XXZZ= -184.6466 YYZZ= -219.3828 XXYZ= -23.1270 YYXZ= -10.0288 ZZXY= -0.7527 N-N= 2.114842603037D+02 E-N=-9.649349818051D+02 KE= 2.322229570604D+02 Symmetry AG KE= 1.176804656260D+02 Symmetry AU KE= 1.145424914345D+02 Exact polarizability: 60.069 0.654 36.250 10.706 -0.646 93.570 Approx polarizability: 90.484 -0.755 50.617 21.952 -5.209 117.987 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.5112 -0.0007 -0.0004 0.0002 11.4931 27.5279 Low frequencies --- 75.1769 82.2598 121.3604 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 AU AU AG Frequencies -- 75.1769 82.2598 121.3600 Red. masses -- 2.7343 2.6689 2.4767 Frc consts -- 0.0091 0.0106 0.0215 IR Inten -- 0.0197 0.1162 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.13 0.01 0.19 -0.05 0.00 -0.10 0.09 -0.07 2 1 0.02 0.14 0.03 0.30 -0.03 -0.06 -0.26 -0.03 -0.17 3 1 0.01 0.11 0.02 0.19 -0.12 0.12 -0.11 0.27 -0.10 4 6 0.01 0.13 0.01 0.19 -0.05 0.00 0.10 -0.09 0.07 5 1 0.01 0.11 0.02 0.19 -0.12 0.12 0.11 -0.27 0.10 6 1 0.02 0.14 0.03 0.30 -0.03 -0.06 0.26 0.03 0.17 7 6 0.00 0.10 0.01 -0.01 0.04 -0.06 -0.05 0.12 -0.05 8 1 -0.01 0.32 0.02 -0.02 0.14 -0.21 -0.05 0.29 0.02 9 6 0.00 0.10 0.01 -0.01 0.04 -0.06 0.05 -0.12 0.05 10 1 -0.01 0.32 0.02 -0.02 0.14 -0.21 0.05 -0.29 -0.02 11 6 0.00 -0.22 -0.02 -0.18 0.01 0.05 -0.02 0.11 0.11 12 1 -0.01 -0.27 -0.03 -0.33 0.08 -0.01 -0.07 0.13 0.09 13 1 0.01 -0.46 -0.04 -0.17 -0.09 0.21 -0.02 0.30 0.19 14 6 0.00 -0.22 -0.02 -0.18 0.01 0.05 0.02 -0.11 -0.11 15 1 0.01 -0.46 -0.04 -0.17 -0.09 0.21 0.02 -0.30 -0.19 16 1 -0.01 -0.27 -0.03 -0.33 0.08 -0.01 0.07 -0.13 -0.09 4 5 6 AU AG AG Frequencies -- 221.8110 348.9076 395.7491 Red. masses -- 1.7642 2.4952 1.9857 Frc consts -- 0.0511 0.1790 0.1832 IR Inten -- 0.1528 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 0.00 0.08 0.00 -0.07 0.03 0.07 -0.07 2 1 -0.05 0.14 0.08 0.21 0.03 -0.12 -0.18 -0.02 -0.08 3 1 0.03 0.21 0.00 0.09 -0.16 -0.04 0.02 0.20 -0.26 4 6 0.03 0.14 0.00 -0.08 0.00 0.07 -0.03 -0.07 0.07 5 1 0.03 0.21 0.00 -0.09 0.16 0.04 -0.02 -0.20 0.26 6 1 -0.05 0.14 0.08 -0.21 -0.03 0.12 0.18 0.02 0.08 7 6 0.02 -0.10 -0.03 0.00 -0.06 -0.16 0.14 0.02 -0.03 8 1 0.03 -0.43 -0.11 0.01 -0.33 -0.25 0.14 -0.10 -0.11 9 6 0.02 -0.10 -0.03 0.00 0.06 0.16 -0.14 -0.02 0.03 10 1 0.03 -0.43 -0.11 -0.01 0.33 0.25 -0.14 0.10 0.11 11 6 -0.04 -0.03 0.02 0.02 0.01 0.16 0.04 0.03 -0.09 12 1 -0.09 -0.28 -0.04 0.00 0.21 0.18 0.29 0.16 0.04 13 1 -0.05 0.29 0.12 0.03 -0.26 0.14 0.04 -0.06 -0.38 14 6 -0.04 -0.03 0.02 -0.02 -0.01 -0.16 -0.04 -0.03 0.09 15 1 -0.05 0.29 0.12 -0.03 0.26 -0.14 -0.04 0.06 0.38 16 1 -0.09 -0.28 -0.04 0.00 -0.21 -0.18 -0.29 -0.16 -0.04 7 8 9 AU AG AU Frequencies -- 462.7205 626.2618 669.8280 Red. masses -- 1.9648 1.5540 1.4805 Frc consts -- 0.2479 0.3591 0.3914 IR Inten -- 2.9116 0.0000 19.9696 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.10 -0.01 -0.05 -0.02 0.03 0.05 0.02 2 1 0.27 0.07 0.03 -0.18 -0.06 0.11 -0.12 0.06 0.18 3 1 0.08 -0.13 0.32 -0.02 0.10 -0.12 0.01 0.21 0.03 4 6 0.07 0.01 0.10 0.01 0.05 0.02 0.03 0.05 0.02 5 1 0.08 -0.13 0.32 0.02 -0.10 0.12 0.01 0.21 0.03 6 1 0.27 0.07 0.03 0.18 0.06 -0.11 -0.12 0.06 0.18 7 6 -0.13 -0.01 0.01 0.04 -0.12 -0.07 -0.01 -0.13 -0.02 8 1 -0.12 -0.11 -0.01 0.02 0.23 -0.07 -0.02 0.21 -0.02 9 6 -0.13 -0.01 0.01 -0.04 0.12 0.07 -0.01 -0.13 -0.02 10 1 -0.12 -0.11 -0.01 -0.02 -0.23 0.07 -0.02 0.21 -0.02 11 6 0.02 0.01 -0.10 0.01 -0.02 0.04 -0.01 0.02 -0.01 12 1 0.27 -0.09 0.00 0.10 -0.49 0.02 0.01 0.49 0.05 13 1 0.01 0.13 -0.36 0.00 0.31 0.01 0.00 -0.30 -0.10 14 6 0.02 0.01 -0.10 -0.01 0.02 -0.04 -0.01 0.02 -0.01 15 1 0.01 0.13 -0.36 0.00 -0.31 -0.01 0.00 -0.30 -0.10 16 1 0.27 -0.09 0.00 -0.10 0.49 -0.02 0.01 0.49 0.05 10 11 12 AU AU AG Frequencies -- 788.6512 938.4834 938.6561 Red. masses -- 1.2179 1.9865 1.3495 Frc consts -- 0.4463 1.0308 0.7005 IR Inten -- 4.0806 13.1856 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.04 -0.05 -0.02 0.14 0.03 0.02 -0.01 2 1 -0.39 -0.29 -0.10 -0.06 -0.02 0.16 -0.01 0.00 -0.02 3 1 0.01 0.46 -0.02 -0.05 -0.02 0.18 0.03 0.03 -0.06 4 6 0.06 -0.05 0.04 -0.05 -0.02 0.14 -0.03 -0.02 0.01 5 1 0.01 0.46 -0.02 -0.05 -0.02 0.18 -0.03 -0.03 0.06 6 1 -0.39 -0.29 -0.10 -0.06 -0.02 0.16 0.01 0.00 0.02 7 6 -0.01 0.04 0.00 0.05 0.04 -0.06 -0.01 0.03 0.01 8 1 -0.02 -0.02 -0.09 0.07 -0.01 0.04 -0.01 -0.01 -0.06 9 6 -0.01 0.04 0.00 0.05 0.04 -0.06 0.01 -0.03 -0.01 10 1 -0.02 -0.02 -0.09 0.07 -0.01 0.04 0.01 0.01 0.06 11 6 -0.01 0.00 -0.02 0.03 -0.05 -0.11 0.01 0.11 -0.01 12 1 0.07 -0.10 0.01 -0.36 0.24 -0.25 -0.09 -0.49 -0.13 13 1 -0.02 0.04 -0.10 0.02 0.22 0.29 0.03 -0.46 0.05 14 6 -0.01 0.00 -0.02 0.03 -0.05 -0.11 -0.01 -0.11 0.01 15 1 -0.02 0.04 -0.10 0.02 0.22 0.29 -0.03 0.46 -0.05 16 1 0.07 -0.10 0.01 -0.36 0.24 -0.25 0.09 0.49 0.13 13 14 15 AU AG AG Frequencies -- 940.2018 941.5064 1003.0134 Red. masses -- 1.4311 1.4232 1.8471 Frc consts -- 0.7454 0.7433 1.0948 IR Inten -- 60.4429 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.05 0.09 0.05 -0.02 0.04 -0.05 0.16 2 1 0.02 0.00 -0.07 -0.10 -0.01 0.04 -0.27 -0.06 0.41 3 1 0.02 0.01 -0.07 0.09 0.16 -0.22 0.02 0.22 0.00 4 6 0.02 0.01 -0.05 -0.09 -0.05 0.02 -0.04 0.05 -0.16 5 1 0.02 0.01 -0.07 -0.09 -0.16 0.22 -0.02 -0.22 0.00 6 1 0.02 0.00 -0.07 0.10 0.01 -0.04 0.27 0.06 -0.41 7 6 -0.02 0.03 0.03 -0.02 -0.03 0.02 0.04 0.05 -0.03 8 1 -0.02 -0.02 -0.02 -0.04 0.04 -0.23 0.03 0.19 -0.17 9 6 -0.02 0.03 0.03 0.02 0.03 -0.02 -0.04 -0.05 0.03 10 1 -0.02 -0.02 -0.02 0.04 -0.04 0.23 -0.03 -0.19 0.17 11 6 0.00 -0.12 0.03 0.05 -0.03 -0.06 0.01 0.00 0.06 12 1 0.12 0.46 0.16 -0.34 0.13 -0.21 0.07 0.17 0.11 13 1 -0.03 0.46 -0.05 0.05 0.13 0.37 0.02 -0.24 0.02 14 6 0.00 -0.12 0.03 -0.05 0.03 0.06 -0.01 0.00 -0.06 15 1 -0.03 0.46 -0.05 -0.05 -0.13 -0.37 -0.02 0.24 -0.02 16 1 0.12 0.46 0.16 0.34 -0.13 0.21 -0.07 -0.17 -0.11 16 17 18 AG AU AG Frequencies -- 1033.7749 1036.6047 1043.3823 Red. masses -- 2.5541 1.0888 1.3054 Frc consts -- 1.6082 0.6893 0.8373 IR Inten -- 0.0000 19.7322 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.23 0.11 0.00 0.00 -0.01 0.00 -0.07 0.01 2 1 0.16 0.27 0.11 0.04 -0.02 -0.11 -0.08 -0.08 0.05 3 1 0.05 0.16 0.33 -0.01 0.05 0.07 -0.01 0.05 -0.05 4 6 -0.05 -0.23 -0.11 0.00 0.00 -0.01 0.00 0.07 -0.01 5 1 -0.05 -0.16 -0.33 -0.01 0.05 0.07 0.01 -0.05 0.05 6 1 -0.16 -0.27 -0.11 0.04 -0.02 -0.11 0.08 0.08 -0.05 7 6 0.01 -0.02 -0.02 -0.02 0.05 0.01 0.00 0.09 0.01 8 1 0.02 -0.21 0.00 0.01 -0.55 0.03 0.03 -0.58 -0.11 9 6 -0.01 0.02 0.02 -0.02 0.05 0.01 0.00 -0.09 -0.01 10 1 -0.02 0.21 0.00 0.01 -0.55 0.03 -0.03 0.58 0.11 11 6 -0.02 -0.01 0.03 0.01 -0.01 0.00 0.00 0.01 0.01 12 1 0.12 -0.23 0.06 -0.05 0.24 0.00 0.00 -0.19 -0.02 13 1 -0.03 0.25 -0.06 0.03 -0.34 0.04 -0.01 0.29 0.06 14 6 0.02 0.01 -0.03 0.01 -0.01 0.00 0.00 -0.01 -0.01 15 1 0.03 -0.25 0.06 0.03 -0.34 0.04 0.01 -0.29 -0.06 16 1 -0.12 0.23 -0.06 -0.05 0.24 0.00 0.00 0.19 0.02 19 20 21 AU AG AU Frequencies -- 1068.4798 1203.6113 1251.8360 Red. masses -- 1.3468 2.0945 1.4117 Frc consts -- 0.9059 1.7877 1.3034 IR Inten -- 9.5767 0.0000 0.7059 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.06 0.15 -0.01 -0.03 -0.07 0.03 0.03 2 1 0.05 -0.08 -0.29 -0.14 -0.13 -0.04 0.09 -0.13 -0.43 3 1 0.01 0.16 0.25 0.13 0.23 -0.29 -0.08 0.03 0.44 4 6 0.03 0.02 -0.06 -0.15 0.01 0.03 -0.07 0.03 0.03 5 1 0.01 0.16 0.25 -0.13 -0.23 0.29 -0.08 0.03 0.44 6 1 0.05 -0.08 -0.29 0.14 0.13 0.04 0.09 -0.13 -0.43 7 6 -0.07 -0.04 0.03 -0.13 -0.02 0.07 0.08 -0.02 -0.06 8 1 -0.05 0.14 0.38 -0.11 -0.03 0.30 0.07 0.06 -0.08 9 6 -0.07 -0.04 0.03 0.13 0.02 -0.07 0.08 -0.02 -0.06 10 1 -0.05 0.14 0.38 0.11 0.03 -0.30 0.07 0.06 -0.08 11 6 0.05 0.01 -0.01 -0.05 -0.01 0.05 -0.03 0.00 0.04 12 1 -0.18 -0.03 -0.12 0.22 -0.01 0.17 0.15 0.03 0.12 13 1 0.05 0.05 0.28 -0.06 0.02 -0.27 -0.03 0.00 -0.14 14 6 0.05 0.01 -0.01 0.05 0.01 -0.05 -0.03 0.00 0.04 15 1 0.05 0.05 0.28 0.06 -0.02 0.27 -0.03 0.00 -0.14 16 1 -0.18 -0.03 -0.12 -0.22 0.01 -0.17 0.15 0.03 0.12 22 23 24 AU AG AG Frequencies -- 1289.2137 1324.3539 1339.0750 Red. masses -- 1.2796 1.1062 1.2594 Frc consts -- 1.2531 1.1431 1.3305 IR Inten -- 6.3383 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.08 -0.03 0.03 -0.03 0.04 -0.02 0.00 2 1 -0.02 0.18 0.44 0.04 0.26 0.41 -0.03 -0.13 -0.15 3 1 -0.04 0.20 0.41 0.01 -0.21 -0.34 0.02 0.17 0.21 4 6 0.00 -0.06 -0.08 0.03 -0.03 0.03 -0.04 0.02 0.00 5 1 -0.04 0.20 0.41 -0.01 0.21 0.34 -0.02 -0.17 -0.21 6 1 -0.02 0.18 0.44 -0.04 -0.26 -0.41 0.03 0.13 0.15 7 6 0.03 0.03 -0.02 0.01 0.01 0.02 0.06 0.00 -0.02 8 1 0.04 -0.04 0.18 0.03 -0.06 0.27 0.11 -0.04 0.54 9 6 0.03 0.03 -0.02 -0.01 -0.01 -0.02 -0.06 0.00 0.02 10 1 0.04 -0.04 0.18 -0.03 0.06 -0.27 -0.11 0.04 -0.54 11 6 -0.03 0.00 0.01 0.03 0.00 0.02 0.07 0.00 0.01 12 1 0.08 -0.05 0.05 0.06 0.00 0.04 -0.02 0.00 -0.03 13 1 -0.03 0.03 -0.06 0.04 -0.01 0.14 0.08 -0.03 0.25 14 6 -0.03 0.00 0.01 -0.03 0.00 -0.02 -0.07 0.00 -0.01 15 1 -0.03 0.03 -0.06 -0.04 0.01 -0.14 -0.08 0.03 -0.25 16 1 0.08 -0.05 0.05 -0.06 0.00 -0.04 0.02 0.00 0.03 25 26 27 AU AG AG Frequencies -- 1342.9387 1383.5133 1474.0993 Red. masses -- 1.2422 1.4072 1.1797 Frc consts -- 1.3200 1.5870 1.5103 IR Inten -- 1.4135 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 0.04 0.12 -0.01 -0.02 -0.03 2 1 0.00 -0.04 -0.07 -0.02 -0.21 -0.40 0.17 0.06 -0.03 3 1 0.04 -0.05 -0.19 0.02 -0.27 -0.40 -0.02 0.20 0.06 4 6 0.02 0.01 0.03 0.03 -0.04 -0.12 0.01 0.02 0.03 5 1 0.04 -0.05 -0.19 -0.02 0.27 0.40 0.02 -0.20 -0.06 6 1 0.00 -0.04 -0.07 0.02 0.21 0.40 -0.17 -0.06 0.03 7 6 0.06 0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 0.07 8 1 0.11 -0.06 0.57 0.02 -0.01 0.01 0.00 0.03 -0.18 9 6 0.06 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.07 10 1 0.11 -0.06 0.57 -0.02 0.01 -0.01 0.00 -0.03 0.18 11 6 -0.07 0.00 -0.03 0.01 0.00 0.01 -0.02 0.00 -0.01 12 1 -0.06 0.01 -0.03 0.11 -0.03 0.06 0.42 0.00 0.20 13 1 -0.09 0.02 -0.30 0.02 0.01 0.14 0.01 -0.05 0.40 14 6 -0.07 0.00 -0.03 -0.01 0.00 -0.01 0.02 0.00 0.01 15 1 -0.09 0.02 -0.30 -0.02 -0.01 -0.14 -0.01 0.05 -0.40 16 1 -0.06 0.01 -0.03 -0.11 0.03 -0.06 -0.42 0.00 -0.20 28 29 30 AU AG AU Frequencies -- 1476.6746 1509.3386 1523.9659 Red. masses -- 1.1820 1.1120 1.1074 Frc consts -- 1.5185 1.4926 1.5153 IR Inten -- 1.4774 0.0000 5.6586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.03 -0.04 0.04 -0.03 -0.04 0.03 2 1 0.11 0.05 -0.02 0.45 0.13 -0.07 0.47 0.14 -0.05 3 1 -0.02 0.12 0.07 -0.05 0.40 -0.26 -0.06 0.43 -0.23 4 6 -0.01 -0.01 -0.03 0.03 0.04 -0.04 -0.03 -0.04 0.03 5 1 -0.02 0.12 0.07 0.05 -0.40 0.26 -0.06 0.43 -0.23 6 1 0.11 0.05 -0.02 -0.45 -0.13 0.07 0.47 0.14 -0.05 7 6 0.02 -0.01 0.07 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 -0.01 0.03 -0.20 0.00 0.01 0.05 0.00 0.02 0.02 9 6 0.02 -0.01 0.07 0.00 0.00 0.02 0.00 0.00 -0.01 10 1 -0.01 0.03 -0.20 0.00 -0.01 -0.05 0.00 0.02 0.02 11 6 0.03 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 -0.44 0.00 -0.21 -0.13 0.01 -0.06 0.08 -0.01 0.04 13 1 0.00 0.05 -0.42 0.00 0.01 -0.12 0.00 0.00 0.08 14 6 0.03 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 15 1 0.00 0.05 -0.42 0.00 -0.01 0.12 0.00 0.00 0.08 16 1 -0.44 0.00 -0.21 0.13 -0.01 0.06 0.08 -0.01 0.04 31 32 33 AG AU AG Frequencies -- 1731.4583 1734.6725 3021.9999 Red. masses -- 4.4463 4.4983 1.0617 Frc consts -- 7.8536 7.9751 5.7126 IR Inten -- 0.0000 18.1388 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 -0.01 0.00 -0.05 0.01 0.04 -0.02 2 1 0.02 -0.02 -0.10 0.02 0.00 -0.07 0.23 -0.52 0.25 3 1 -0.01 -0.01 0.11 -0.01 0.00 0.13 -0.32 -0.02 -0.02 4 6 0.01 0.00 0.04 -0.01 0.00 -0.05 -0.01 -0.04 0.02 5 1 0.01 0.01 -0.11 -0.01 0.00 0.13 0.32 0.02 0.02 6 1 -0.02 0.02 0.10 0.02 0.00 -0.07 -0.23 0.52 -0.25 7 6 0.12 -0.03 0.26 0.12 -0.03 0.27 0.00 0.00 0.00 8 1 0.11 0.04 -0.26 0.11 0.03 -0.27 -0.01 0.00 0.00 9 6 -0.12 0.03 -0.26 0.12 -0.03 0.27 0.00 0.00 0.00 10 1 -0.11 -0.04 0.26 0.11 0.03 -0.27 0.01 0.00 0.00 11 6 0.14 -0.02 0.22 -0.14 0.02 -0.22 0.00 0.00 0.00 12 1 -0.32 -0.02 0.04 0.31 0.02 -0.05 0.00 0.00 0.00 13 1 0.15 0.04 -0.33 -0.15 -0.04 0.32 -0.01 0.00 0.00 14 6 -0.14 0.02 -0.22 -0.14 0.02 -0.22 0.00 0.00 0.00 15 1 -0.15 -0.04 0.33 -0.15 -0.04 0.32 0.01 0.00 0.00 16 1 0.32 0.02 -0.04 0.31 0.02 -0.05 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.4775 3060.1996 3080.2617 Red. masses -- 1.0611 1.0985 1.1027 Frc consts -- 5.7456 6.0611 6.1643 IR Inten -- 53.5041 0.0000 35.8631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.06 0.02 -0.01 -0.06 0.02 -0.01 2 1 -0.22 0.50 -0.24 0.10 -0.27 0.13 0.13 -0.32 0.15 3 1 0.38 0.02 0.02 0.62 0.05 0.02 0.58 0.05 0.02 4 6 -0.01 -0.04 0.02 0.06 -0.02 0.01 -0.06 0.02 -0.01 5 1 0.38 0.02 0.02 -0.62 -0.05 -0.02 0.58 0.05 0.02 6 1 -0.22 0.50 -0.24 -0.10 0.27 -0.13 0.13 -0.32 0.15 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 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 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 37 38 39 AG AU AU Frequencies -- 3135.7522 3136.8438 3155.5902 Red. masses -- 1.0834 1.0834 1.0661 Frc consts -- 6.2768 6.2810 6.2550 IR Inten -- 0.0000 56.0755 14.7913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.03 0.02 0.02 -0.04 0.02 0.00 0.01 -0.01 3 1 0.04 0.00 0.00 0.10 0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 0.00 0.00 0.10 0.01 0.00 -0.01 0.00 0.00 6 1 -0.01 0.03 -0.02 0.02 -0.04 0.02 0.00 0.01 -0.01 7 6 -0.06 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 8 1 0.67 0.03 -0.05 0.67 0.03 -0.05 -0.16 -0.01 0.01 9 6 0.06 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 10 1 -0.67 -0.03 0.05 0.67 0.03 -0.05 -0.16 -0.01 0.01 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.03 12 1 0.07 0.02 -0.15 -0.07 -0.02 0.15 -0.18 -0.05 0.37 13 1 -0.09 0.00 0.01 0.09 0.00 -0.01 0.55 0.03 -0.02 14 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.03 15 1 0.09 0.00 -0.01 0.09 0.00 -0.01 0.55 0.03 -0.02 16 1 -0.07 -0.02 0.15 -0.07 -0.02 0.15 -0.18 -0.05 0.37 40 41 42 AG AG AU Frequencies -- 3155.8481 3233.7513 3233.7802 Red. masses -- 1.0664 1.1156 1.1156 Frc consts -- 6.2575 6.8731 6.8733 IR Inten -- 0.0000 0.0000 45.4646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 1 -0.17 -0.01 0.01 -0.08 0.00 0.01 -0.08 0.00 0.01 9 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.17 0.01 -0.01 0.08 0.00 -0.01 -0.08 0.00 0.01 11 6 0.03 0.00 0.03 -0.05 -0.01 0.04 0.05 0.01 -0.04 12 1 0.18 0.05 -0.36 0.23 0.06 -0.50 -0.23 -0.06 0.50 13 1 -0.55 -0.03 0.02 0.43 0.02 -0.01 -0.43 -0.02 0.01 14 6 -0.03 0.00 -0.03 0.05 0.01 -0.04 0.05 0.01 -0.04 15 1 0.55 0.03 -0.02 -0.43 -0.02 0.01 -0.43 -0.02 0.01 16 1 -0.18 -0.05 0.36 -0.23 -0.06 0.50 -0.23 -0.06 0.50 ------------------- - 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 -- 110.888201352.110241373.07015 X 0.05445 0.99427 -0.09198 Y 0.15649 0.08249 0.98423 Z 0.98618 -0.06799 -0.15110 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78109 0.06406 0.06308 Rotational constants (GHZ): 16.27532 1.33476 1.31438 Zero-point vibrational energy 374234.3 (Joules/Mol) 89.44414 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.16 118.35 174.61 319.14 502.00 (Kelvin) 569.39 665.75 901.05 963.73 1134.69 1350.27 1350.52 1352.74 1354.62 1443.11 1487.37 1491.44 1501.19 1537.30 1731.73 1801.11 1854.89 1905.45 1926.63 1932.19 1990.56 2120.90 2124.60 2171.60 2192.64 2491.18 2495.80 4347.98 4361.61 4402.94 4431.80 4511.64 4513.21 4540.18 4540.56 4652.64 4652.68 Zero-point correction= 0.142538 (Hartree/Particle) Thermal correction to Energy= 0.149876 Thermal correction to Enthalpy= 0.150820 Thermal correction to Gibbs Free Energy= 0.110990 Sum of electronic and zero-point Energies= -234.469186 Sum of electronic and thermal Energies= -234.461849 Sum of electronic and thermal Enthalpies= -234.460904 Sum of electronic and thermal Free Energies= -234.500735 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.049 25.445 83.830 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.271 19.484 17.877 Vibration 1 0.599 1.966 4.013 Vibration 2 0.600 1.961 3.836 Vibration 3 0.609 1.931 3.079 Vibration 4 0.648 1.808 1.944 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.479 0.978 Vibration 7 0.820 1.333 0.758 Q Log10(Q) Ln(Q) Total Bot 0.887821D-51 -51.051675 -117.550825 Total V=0 0.324530D+15 14.511255 33.413399 Vib (Bot) 0.187019D-63 -63.728113 -146.739404 Vib (Bot) 1 0.274144D+01 0.437978 1.008482 Vib (Bot) 2 0.250269D+01 0.398407 0.917365 Vib (Bot) 3 0.168336D+01 0.226178 0.520793 Vib (Bot) 4 0.891088D+00 -0.050079 -0.115312 Vib (Bot) 5 0.529167D+00 -0.276408 -0.636452 Vib (Bot) 6 0.451774D+00 -0.345079 -0.794573 Vib (Bot) 7 0.366755D+00 -0.435625 -1.003063 Vib (V=0) 0.683622D+02 1.834816 4.224820 Vib (V=0) 1 0.328666D+01 0.516755 1.189872 Vib (V=0) 2 0.305215D+01 0.484605 1.115845 Vib (V=0) 3 0.225605D+01 0.353349 0.813615 Vib (V=0) 4 0.152178D+01 0.182352 0.419882 Vib (V=0) 5 0.122802D+01 0.089206 0.205405 Vib (V=0) 6 0.117387D+01 0.069620 0.160305 Vib (V=0) 7 0.112009D+01 0.049252 0.113407 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162421D+06 5.210641 11.997945 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009371 -0.000030415 0.000015240 2 1 -0.000000508 0.000003413 0.000005091 3 1 0.000004497 0.000006250 -0.000004610 4 6 0.000009371 0.000030415 -0.000015240 5 1 -0.000004497 -0.000006250 0.000004610 6 1 0.000000508 -0.000003413 -0.000005091 7 6 -0.000006377 0.000027279 -0.000020546 8 1 0.000004551 -0.000007501 0.000009692 9 6 0.000006377 -0.000027279 0.000020546 10 1 -0.000004551 0.000007501 -0.000009692 11 6 -0.000018168 -0.000013774 -0.000011069 12 1 0.000003866 0.000002479 0.000006895 13 1 0.000002034 0.000002286 0.000003797 14 6 0.000018168 0.000013774 0.000011069 15 1 -0.000002034 -0.000002286 -0.000003797 16 1 -0.000003866 -0.000002479 -0.000006895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030415 RMS 0.000012035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00055 0.00071 0.00135 0.00357 0.01126 Eigenvalues --- 0.01255 0.01456 0.02845 0.02992 0.03452 Eigenvalues --- 0.04592 0.04849 0.06027 0.06195 0.06667 Eigenvalues --- 0.07629 0.08234 0.08788 0.08863 0.11715 Eigenvalues --- 0.13034 0.14222 0.15237 0.17127 0.17258 Eigenvalues --- 0.20267 0.21401 0.24103 0.30979 0.43242 Eigenvalues --- 0.51021 0.58339 0.58594 0.69757 0.74509 Eigenvalues --- 0.81625 0.82348 0.84115 0.95182 0.96748 Eigenvalues --- 1.48165 1.48184 Angle between quadratic step and forces= 64.75 degrees. ClnCor: largest displacement from symmetrization is 4.53D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.55D-17 for atom 12. TrRot= 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.36401 -0.00001 0.00000 0.00002 0.00002 -0.36399 Y1 -1.10957 -0.00003 0.00000 -0.00009 -0.00009 -1.10966 Z1 -0.88107 0.00002 0.00000 0.00007 0.00007 -0.88100 X2 0.36917 0.00000 0.00000 0.00011 0.00011 0.36927 Y2 -2.86692 0.00000 0.00000 0.00002 0.00002 -2.86690 Z2 -0.04857 0.00001 0.00000 0.00019 0.00019 -0.04837 X3 -2.42921 0.00000 0.00000 0.00004 0.00004 -2.42917 Y3 -1.29873 0.00001 0.00000 -0.00006 -0.00006 -1.29879 Z3 -0.94568 0.00000 0.00000 0.00003 0.00002 -0.94565 X4 0.36401 0.00001 0.00000 -0.00002 -0.00002 0.36399 Y4 1.10957 0.00003 0.00000 0.00009 0.00009 1.10966 Z4 0.88107 -0.00002 0.00000 -0.00007 -0.00007 0.88100 X5 2.42921 0.00000 0.00000 -0.00004 -0.00004 2.42917 Y5 1.29873 -0.00001 0.00000 0.00006 0.00006 1.29879 Z5 0.94568 0.00000 0.00000 -0.00003 -0.00002 0.94565 X6 -0.36917 0.00000 0.00000 -0.00011 -0.00011 -0.36927 Y6 2.86692 0.00000 0.00000 -0.00002 -0.00002 2.86690 Z6 0.04857 -0.00001 0.00000 -0.00019 -0.00019 0.04837 X7 0.65498 -0.00001 0.00000 0.00003 0.00004 0.65502 Y7 -0.79560 0.00003 0.00000 0.00006 0.00006 -0.79554 Z7 -3.51596 -0.00002 0.00000 0.00004 0.00005 -3.51592 X8 2.70951 0.00000 0.00000 0.00007 0.00007 2.70958 Y8 -0.69052 -0.00001 0.00000 -0.00021 -0.00021 -0.69073 Z8 -3.67487 0.00001 0.00000 0.00019 0.00020 -3.67468 X9 -0.65498 0.00001 0.00000 -0.00003 -0.00004 -0.65502 Y9 0.79560 -0.00003 0.00000 -0.00006 -0.00006 0.79554 Z9 3.51596 0.00002 0.00000 -0.00004 -0.00005 3.51592 X10 -2.70951 0.00000 0.00000 -0.00007 -0.00007 -2.70958 Y10 0.69052 0.00001 0.00000 0.00021 0.00021 0.69073 Z10 3.67487 -0.00001 0.00000 -0.00019 -0.00020 3.67468 X11 0.74177 -0.00002 0.00000 -0.00003 -0.00004 0.74174 Y11 0.61437 -0.00001 0.00000 -0.00013 -0.00013 0.61424 Z11 5.60558 -0.00001 0.00000 -0.00008 -0.00007 5.60550 X12 -0.10769 0.00000 0.00000 0.00015 0.00014 -0.10755 Y12 0.37647 0.00000 0.00000 0.00002 0.00002 0.37649 Z12 7.46032 0.00001 0.00000 0.00004 0.00004 7.46036 X13 2.79576 0.00000 0.00000 -0.00002 -0.00003 2.79572 Y13 0.70564 0.00000 0.00000 -0.00001 -0.00001 0.70563 Z13 5.54262 0.00000 0.00000 -0.00013 -0.00012 5.54250 X14 -0.74177 0.00002 0.00000 0.00003 0.00004 -0.74174 Y14 -0.61437 0.00001 0.00000 0.00013 0.00013 -0.61424 Z14 -5.60558 0.00001 0.00000 0.00008 0.00007 -5.60550 X15 -2.79576 0.00000 0.00000 0.00002 0.00003 -2.79572 Y15 -0.70564 0.00000 0.00000 0.00001 0.00001 -0.70563 Z15 -5.54262 0.00000 0.00000 0.00013 0.00012 -5.54250 X16 0.10769 0.00000 0.00000 -0.00015 -0.00014 0.10755 Y16 -0.37647 0.00000 0.00000 -0.00002 -0.00002 -0.37649 Z16 -7.46032 -0.00001 0.00000 -0.00004 -0.00004 -7.46036 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.218141D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-279|Freq|RB3LYP|6-31G(d)|C6H10|DB2409|08-Feb-2012|0||# f req b3lyp/6-31g(d) geom=connectivity||hexadiene_anti_optDFTb3lyp/6-31g d||0,1|C,-0.192627,-0.58716,-0.46624|H,0.195354,-1.517108,-0.0257|H,-1 .285485,-0.68726,-0.50043|C,0.192627,0.58716,0.46624|H,1.285485,0.6872 6,0.50043|H,-0.195354,1.517108,0.0257|C,0.346602,-0.421012,-1.860568|H ,1.43381,-0.365407,-1.944658|C,-0.346602,0.421012,1.860568|H,-1.43381, 0.365407,1.944658|C,0.39253,0.325113,2.966343|H,-0.056985,0.199219,3.9 47832|H,1.47945,0.373406,2.933029|C,-0.39253,-0.325113,-2.966343|H,-1. 47945,-0.373406,-2.933029|H,0.056985,-0.199219,-3.947832||Version=IA32 W-G09RevB.01|State=1-AG|HF=-234.6117246|RMSD=3.582e-009|RMSF=1.203e-00 5|ZeroPoint=0.1425383|Thermal=0.149876|Dipole=0.,0.,0.|DipoleDeriv=0.1 269589,-0.0099106,0.059654,-0.0207381,0.1806,0.0519434,0.0043704,-0.00 89714,0.0037361,0.0332806,0.0646089,0.0051881,0.042227,-0.1057578,0.05 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Job cpu time: 0 days 0 hours 4 minutes 19.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 14:34:23 2012.